Entering Link 1 = C:\G09W\l1.exe PID= 6528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\maleci\DA_MAL_EXOTS _OP_JA2209.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85378 -0.53546 -0.2815 C -1.57501 -1.06115 0.36815 C -1.57498 1.51356 0.36843 C -2.85357 0.9881 -0.2818 H -2.93173 -0.9245 -1.32877 H -2.93053 1.37672 -1.32933 C 0.1345 -0.77293 -0.80172 H 0.08544 -1.17912 -1.84616 C 0.13454 0.773 -0.80166 H 0.08497 1.17918 -1.84605 H -1.56891 2.63509 0.37107 H -1.56913 -2.1827 0.37038 C -1.49329 0.98737 1.79896 H -0.56192 1.37649 2.28713 H -2.36577 1.37599 2.38375 C -1.49309 -0.53533 1.79886 H -0.56148 -0.92432 2.28668 H -2.36524 -0.92432 2.38386 C 1.47141 -1.14242 -0.20024 C 1.4714 1.14247 -0.20012 O 2.21372 0.00002 0.11443 O 2.01385 -2.20874 0.03838 O 2.01379 2.2088 0.0386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5236 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1199 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0914 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1216 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5277 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1216 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5264 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1199 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1217 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5459 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.5027 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.5118 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1217 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.5118 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1212 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1199 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.5227 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1212 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1199 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.3983 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3983 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.1266 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.6582 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.3165 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 113.5113 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 110.4473 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.9639 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 115.6536 calculate D2E/DX2 analytically ! ! A8 A(12,2,16) 110.0186 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 107.9508 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 110.4562 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 108.9729 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 109.491 calculate D2E/DX2 analytically ! ! A13 A(9,3,13) 109.9273 calculate D2E/DX2 analytically ! ! A14 A(11,3,13) 110.0121 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 110.1204 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 110.3153 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 109.65 calculate D2E/DX2 analytically ! ! A18 A(2,7,8) 115.7961 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 97.9211 calculate D2E/DX2 analytically ! ! A20 A(2,7,19) 117.8133 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 111.2321 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 101.6722 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 108.7007 calculate D2E/DX2 analytically ! ! A24 A(9,7,12) 124.2838 calculate D2E/DX2 analytically ! ! A25 A(9,7,19) 104.1442 calculate D2E/DX2 analytically ! ! A26 A(12,7,19) 106.1385 calculate D2E/DX2 analytically ! ! A27 A(3,9,7) 109.6709 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 109.8144 calculate D2E/DX2 analytically ! ! A29 A(3,9,20) 113.1564 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 111.2278 calculate D2E/DX2 analytically ! ! A31 A(7,9,20) 104.1481 calculate D2E/DX2 analytically ! ! A32 A(10,9,20) 108.7268 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 109.4417 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 109.1507 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 110.1612 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 107.4192 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.3017 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 110.3132 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 110.1529 calculate D2E/DX2 analytically ! ! A40 A(2,16,17) 109.4428 calculate D2E/DX2 analytically ! ! A41 A(2,16,18) 109.1564 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 110.3048 calculate D2E/DX2 analytically ! ! A43 A(13,16,18) 110.3161 calculate D2E/DX2 analytically ! ! A44 A(17,16,18) 107.4149 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 111.0569 calculate D2E/DX2 analytically ! ! A46 A(7,19,22) 133.2083 calculate D2E/DX2 analytically ! ! A47 A(21,19,22) 115.727 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 111.0559 calculate D2E/DX2 analytically ! ! A49 A(9,20,23) 133.2073 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 115.7289 calculate D2E/DX2 analytically ! ! A51 A(19,21,20) 109.5784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -71.3521 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.9483 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 59.0925 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 50.2212 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -58.3751 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -179.3343 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0341 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 121.1314 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -121.2148 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0493 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -54.3167 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 63.9354 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 174.5661 calculate D2E/DX2 analytically ! ! D14 D(16,2,7,8) 178.6637 calculate D2E/DX2 analytically ! ! D15 D(16,2,7,9) -63.0841 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,19) 47.5465 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,13) -59.0822 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) 179.4816 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,18) 62.1836 calculate D2E/DX2 analytically ! ! D20 D(7,2,16,13) 70.1884 calculate D2E/DX2 analytically ! ! D21 D(7,2,16,17) -51.2477 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,18) -168.5457 calculate D2E/DX2 analytically ! ! D23 D(12,2,16,13) 179.6965 calculate D2E/DX2 analytically ! ! D24 D(12,2,16,17) 58.2603 calculate D2E/DX2 analytically ! ! D25 D(12,2,16,18) -59.0376 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) 60.3111 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,6) -61.2513 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) 179.9929 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,6) 58.4305 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,1) -59.0447 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,6) 179.3929 calculate D2E/DX2 analytically ! ! D32 D(4,3,9,7) -60.0113 calculate D2E/DX2 analytically ! ! D33 D(4,3,9,10) 62.5035 calculate D2E/DX2 analytically ! ! D34 D(4,3,9,20) -175.8104 calculate D2E/DX2 analytically ! ! D35 D(11,3,9,7) 179.6989 calculate D2E/DX2 analytically ! ! D36 D(11,3,9,10) -57.7863 calculate D2E/DX2 analytically ! ! D37 D(11,3,9,20) 63.8998 calculate D2E/DX2 analytically ! ! D38 D(13,3,9,7) 58.7377 calculate D2E/DX2 analytically ! ! D39 D(13,3,9,10) -178.7475 calculate D2E/DX2 analytically ! ! D40 D(13,3,9,20) -57.0614 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,14) -179.4672 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,15) -62.1679 calculate D2E/DX2 analytically ! ! D43 D(4,3,13,16) 59.096 calculate D2E/DX2 analytically ! ! D44 D(9,3,13,14) 62.414 calculate D2E/DX2 analytically ! ! D45 D(9,3,13,15) 179.7133 calculate D2E/DX2 analytically ! ! D46 D(9,3,13,16) -59.0228 calculate D2E/DX2 analytically ! ! D47 D(11,3,13,14) -58.2334 calculate D2E/DX2 analytically ! ! D48 D(11,3,13,15) 59.0659 calculate D2E/DX2 analytically ! ! D49 D(11,3,13,16) -179.6702 calculate D2E/DX2 analytically ! ! D50 D(2,7,9,3) 0.0038 calculate D2E/DX2 analytically ! ! D51 D(2,7,9,10) -121.6673 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,20) 121.3891 calculate D2E/DX2 analytically ! ! D53 D(8,7,9,3) 121.6999 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) 0.0288 calculate D2E/DX2 analytically ! ! D55 D(8,7,9,20) -116.9149 calculate D2E/DX2 analytically ! ! D56 D(12,7,9,3) -0.1404 calculate D2E/DX2 analytically ! ! D57 D(12,7,9,10) -121.8115 calculate D2E/DX2 analytically ! ! D58 D(12,7,9,20) 121.2449 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -121.3873 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 116.9416 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0021 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -107.8493 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 73.2427 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 117.8839 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -61.0241 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -0.7744 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -179.6825 calculate D2E/DX2 analytically ! ! D68 D(12,7,19,21) -133.4351 calculate D2E/DX2 analytically ! ! D69 D(12,7,19,22) 47.6568 calculate D2E/DX2 analytically ! ! D70 D(3,9,20,21) 119.8154 calculate D2E/DX2 analytically ! ! D71 D(3,9,20,23) -61.2777 calculate D2E/DX2 analytically ! ! D72 D(7,9,20,21) 0.778 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,23) 179.685 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) -117.8898 calculate D2E/DX2 analytically ! ! D75 D(10,9,20,23) 61.0172 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,2) -0.0152 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,17) 120.906 calculate D2E/DX2 analytically ! ! D78 D(3,13,16,18) -120.5864 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,2) -120.9384 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,17) -0.0171 calculate D2E/DX2 analytically ! ! D81 D(14,13,16,18) 118.4905 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,2) 120.5524 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,17) -118.5264 calculate D2E/DX2 analytically ! ! D84 D(15,13,16,18) -0.0188 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,20) 1.3048 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,20) -179.5787 calculate D2E/DX2 analytically ! ! D87 D(9,20,21,19) -1.3062 calculate D2E/DX2 analytically ! ! D88 D(23,20,21,19) 179.5781 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 -2.853777 -0.535460 -0.281495 2 6 0 -1.575010 -1.061151 0.368153 3 6 0 -1.574975 1.513557 0.368435 4 6 0 -2.853572 0.988095 -0.281801 5 1 0 -2.931733 -0.924500 -1.328768 6 1 0 -2.930525 1.376721 -1.329325 7 6 0 0.134504 -0.772932 -0.801716 8 1 0 0.085437 -1.179118 -1.846156 9 6 0 0.134543 0.772998 -0.801659 10 1 0 0.084972 1.179176 -1.846047 11 1 0 -1.568906 2.635089 0.371074 12 1 0 -1.569134 -2.182698 0.370376 13 6 0 -1.493293 0.987370 1.798965 14 1 0 -0.561921 1.376492 2.287133 15 1 0 -2.365771 1.375993 2.383749 16 6 0 -1.493085 -0.535327 1.798860 17 1 0 -0.561483 -0.924319 2.286684 18 1 0 -2.365242 -0.924318 2.383861 19 6 0 1.471406 -1.142422 -0.200236 20 6 0 1.471401 1.142470 -0.200122 21 8 0 2.213716 0.000023 0.114428 22 8 0 2.013846 -2.208736 0.038384 23 8 0 2.013792 2.208795 0.038597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527625 0.000000 3 C 2.501243 2.574708 0.000000 4 C 1.523555 2.501314 1.527654 0.000000 5 H 1.119915 2.176904 3.265794 2.181804 0.000000 6 H 2.181805 3.265283 2.176839 1.119937 2.301221 7 C 3.042507 2.091435 3.085386 3.507154 3.114895 8 H 3.391377 2.770228 3.861590 3.972631 3.071781 9 C 3.303436 2.766791 2.200000 3.040617 3.544206 10 H 3.744869 3.560517 2.787681 3.334429 3.713966 11 H 3.482689 3.696246 1.121552 2.188424 4.173420 12 H 2.188295 1.121565 3.696260 3.482678 2.515319 13 C 2.915174 2.500068 1.526421 2.485950 3.937902 14 H 3.937768 3.263577 2.174044 3.464381 4.897480 15 H 3.315920 3.260000 2.169279 2.737439 4.404017 16 C 2.485832 1.526475 2.500149 2.915629 3.464566 17 H 3.464299 2.174102 3.263447 3.938034 4.323144 18 H 2.737517 2.169394 3.260322 3.316857 3.755599 19 C 4.368320 3.100052 4.081428 4.821949 4.550683 20 C 4.639961 3.802565 3.121117 4.328498 4.993376 21 O 5.111065 3.942704 4.087724 5.177905 5.423394 22 O 5.157125 3.782273 5.181123 5.832153 5.289341 23 O 5.597019 4.866277 3.670341 5.028320 6.012108 6 7 8 9 10 6 H 0.000000 7 C 3.780712 0.000000 8 H 3.986911 1.121717 0.000000 9 C 3.168211 1.545930 2.214530 0.000000 10 H 3.065820 2.214454 2.358294 1.121688 0.000000 11 H 2.515721 3.986433 4.711808 2.782881 3.125799 12 H 4.172749 2.502723 2.942412 3.607259 4.353251 13 C 3.464596 3.537220 4.524706 3.075557 3.976659 14 H 4.323084 3.827012 4.902478 3.223337 4.188147 15 H 3.755778 4.584369 5.516259 4.094142 4.892448 16 C 3.937982 3.077092 4.023970 3.335204 4.326098 17 H 4.897210 3.169468 4.190918 3.592102 4.682100 18 H 4.404779 4.052104 4.895283 4.390597 5.321687 19 C 5.195953 1.511823 2.152048 2.412000 3.165551 20 C 4.550487 2.412048 3.165453 1.511802 2.152348 21 O 5.517512 2.399980 3.124714 2.399930 3.124966 22 O 6.258829 2.509826 2.886237 3.623284 4.330079 23 O 5.197098 3.623333 4.329989 2.509805 2.886580 11 12 13 14 15 11 H 0.000000 12 H 4.817787 0.000000 13 C 2.181643 3.477923 0.000000 14 H 2.503870 4.166086 1.121239 0.000000 15 H 2.504232 4.165643 1.119919 1.806436 0.000000 16 C 3.477910 2.181784 1.522697 2.181864 2.181014 17 H 4.165795 2.504219 2.181902 2.300811 2.925117 18 H 4.165914 2.504282 2.181043 2.924902 2.300311 19 C 4.882570 3.263841 4.162002 4.082444 5.267193 20 C 3.434770 4.541703 3.579080 3.221118 4.631934 21 O 4.617107 4.374898 4.189801 3.784108 5.292902 22 O 6.034024 3.598423 5.061103 4.954322 6.126342 23 O 3.623258 5.677380 4.109796 3.518940 5.037248 16 17 18 19 20 16 C 0.000000 17 H 1.121236 0.000000 18 H 1.119910 1.806375 0.000000 19 C 3.626728 3.219468 4.630874 0.000000 20 C 3.949571 3.819481 5.066400 2.284892 0.000000 21 O 4.106615 3.643464 5.193418 1.398291 1.398270 22 O 4.265928 3.651972 5.131024 1.219921 3.403192 23 O 4.788206 4.637061 5.873040 3.403216 1.219928 21 22 23 21 O 0.000000 22 O 2.219087 0.000000 23 O 2.219097 4.417531 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 -2.495333 -0.946466 -0.813668 2 6 0 -1.276025 -1.315215 0.029509 3 6 0 -1.559496 1.242700 -0.046872 4 6 0 -2.662824 0.567167 -0.859307 5 1 0 -2.375076 -1.355769 -1.849148 6 1 0 -2.627161 0.930565 -1.918046 7 6 0 0.544743 -0.850851 -0.888791 8 1 0 0.694868 -1.273879 -1.916779 9 6 0 0.374572 0.684996 -0.934761 10 1 0 0.434757 1.068975 -1.986960 11 1 0 -1.677395 2.357637 -0.076779 12 1 0 -1.147098 -2.428749 0.065953 13 6 0 -1.631706 0.748284 1.395452 14 1 0 -0.830841 1.246875 2.001422 15 1 0 -2.618138 1.043349 1.836027 16 6 0 -1.463844 -0.764455 1.440718 17 1 0 -0.577035 -1.038879 2.069551 18 1 0 -2.364380 -1.241891 1.904709 19 6 0 1.811085 -1.058477 -0.089494 20 6 0 1.559507 1.211507 -0.157417 21 8 0 2.368692 0.164792 0.295093 22 8 0 2.426586 -2.053208 0.256736 23 8 0 1.940150 2.335494 0.125401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360849 0.6897882 0.5585803 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 453.6947443917 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=895364. SCF Done: E(RAM1) = 0.124285411213 A.U. after 16 cycles Convg = 0.6843D-08 -V/T = 1.0027 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.10D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=4.17D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.75D-04 Max=1.21D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-04 Max=1.77D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.96D-04 LinEq1: Iter= 5 NonCon= 52 RMS=7.41D-06 Max=8.94D-05 LinEq1: Iter= 6 NonCon= 11 RMS=1.89D-06 Max=3.32D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.32D-07 Max=4.29D-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 -- -1.53530 -1.44473 -1.41454 -1.36923 -1.21041 Alpha occ. eigenvalues -- -1.15029 -1.13331 -0.97531 -0.85742 -0.85491 Alpha occ. eigenvalues -- -0.83569 -0.78959 -0.66882 -0.65814 -0.64661 Alpha occ. eigenvalues -- -0.63810 -0.63230 -0.59786 -0.58266 -0.55600 Alpha occ. eigenvalues -- -0.53749 -0.53420 -0.52708 -0.51120 -0.50728 Alpha occ. eigenvalues -- -0.47477 -0.46125 -0.45358 -0.44558 -0.43283 Alpha occ. eigenvalues -- -0.42878 -0.42545 -0.37667 -0.35103 Alpha virt. eigenvalues -- -0.07159 -0.02142 0.00597 0.03887 0.05179 Alpha virt. eigenvalues -- 0.06376 0.09710 0.10505 0.11067 0.11185 Alpha virt. eigenvalues -- 0.11574 0.11686 0.12820 0.12886 0.13263 Alpha virt. eigenvalues -- 0.13507 0.13729 0.14224 0.14461 0.14571 Alpha virt. eigenvalues -- 0.15503 0.16089 0.16191 0.16664 0.16782 Alpha virt. eigenvalues -- 0.19495 0.22525 0.22989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027344 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.020523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148803 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859315 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857963 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.186563 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852952 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877232 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891434 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.168081 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899797 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892164 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.159994 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901371 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890565 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 3.692041 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.697162 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254119 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255511 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.259774 Mulliken atomic charges: 1 1 C -0.142907 2 C -0.027344 3 C -0.020523 4 C -0.148803 5 H 0.140685 6 H 0.142037 7 C -0.186563 8 H 0.147048 9 C -0.201613 10 H 0.137227 11 H 0.122768 12 H 0.108566 13 C -0.168081 14 H 0.100203 15 H 0.107836 16 C -0.159994 17 H 0.098629 18 H 0.109435 19 C 0.307959 20 C 0.302838 21 O -0.254119 22 O -0.255511 23 O -0.259774 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002222 2 C 0.081222 3 C 0.102246 4 C -0.006766 7 C -0.039515 9 C -0.064386 13 C 0.039958 16 C 0.048070 19 C 0.307959 20 C 0.302838 21 O -0.254119 22 O -0.255511 23 O -0.259774 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.142907 2 C -0.027344 3 C -0.020523 4 C -0.148803 5 H 0.140685 6 H 0.142037 7 C -0.186563 8 H 0.147048 9 C -0.201613 10 H 0.137227 11 H 0.122768 12 H 0.108566 13 C -0.168081 14 H 0.100203 15 H 0.107836 16 C -0.159994 17 H 0.098629 18 H 0.109435 19 C 0.307959 20 C 0.302838 21 O -0.254119 22 O -0.255511 23 O -0.259774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002222 2 C 0.081222 3 C 0.102246 4 C -0.006766 5 H 0.000000 6 H 0.000000 7 C -0.039515 8 H 0.000000 9 C -0.064386 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.039958 14 H 0.000000 15 H 0.000000 16 C 0.048070 17 H 0.000000 18 H 0.000000 19 C 0.307959 20 C 0.302838 21 O -0.254119 22 O -0.255511 23 O -0.259774 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8972 Y= -0.3603 Z= -2.3941 Tot= 5.4630 N-N= 4.536947443917D+02 E-N=-8.106889907936D+02 KE=-4.641512708237D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.874 -5.628 115.254 -0.713 0.271 52.441 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 0.107806728 0.123356870 -0.028269864 2 6 -0.044383320 -0.020512300 0.001721377 3 6 -0.051820305 -0.011132064 0.004729995 4 6 0.108984447 -0.121862439 -0.025609906 5 1 -0.029715066 -0.008990955 0.018749392 6 1 -0.030105577 0.008802920 0.018642980 7 6 -0.027440513 0.064640449 0.019773953 8 1 -0.017827290 -0.005820257 0.017460712 9 6 -0.011905723 -0.032556384 0.010807348 10 1 -0.015774752 0.005445832 0.016451551 11 1 0.016400987 -0.010985774 -0.011442010 12 1 0.008360049 0.008133784 -0.005610021 13 6 0.018414278 -0.002814142 -0.022260732 14 1 -0.000341751 -0.000362188 0.000207922 15 1 -0.000794640 0.001398117 -0.001661021 16 6 0.020094567 0.004424760 -0.022835591 17 1 -0.000417933 0.000445328 0.000347840 18 1 -0.000829201 -0.001488241 -0.002288852 19 6 -0.024738249 -0.001706618 0.008482166 20 6 -0.025698167 0.002256539 0.003989155 21 8 -0.000240539 -0.001298491 -0.000473721 22 8 0.000565439 -0.000742110 -0.000992928 23 8 0.001406531 0.001367362 0.000080253 ------------------------------------------------------------------- Cartesian Forces: Max 0.123356870 RMS 0.032882437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101246556 RMS 0.015951812 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 --- -0.05272 -0.00784 0.00111 0.00153 0.00625 Eigenvalues --- 0.00814 0.01119 0.01444 0.01614 0.01843 Eigenvalues --- 0.01944 0.02148 0.02432 0.02631 0.02755 Eigenvalues --- 0.02935 0.03315 0.03428 0.03525 0.03566 Eigenvalues --- 0.03670 0.03788 0.03960 0.04158 0.04416 Eigenvalues --- 0.05374 0.05625 0.06504 0.07086 0.07283 Eigenvalues --- 0.07488 0.07897 0.08674 0.09466 0.09835 Eigenvalues --- 0.12626 0.14577 0.15445 0.16419 0.18487 Eigenvalues --- 0.24310 0.24601 0.25876 0.26974 0.29230 Eigenvalues --- 0.29559 0.29682 0.31926 0.32168 0.32260 Eigenvalues --- 0.32420 0.32918 0.33071 0.33322 0.35168 Eigenvalues --- 0.37078 0.37344 0.38270 0.41142 0.45173 Eigenvalues --- 0.57008 1.18660 1.19442 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R13 R7 1 -0.67301 -0.53907 -0.20183 0.13626 0.13292 R2 R1 D23 D2 D24 1 -0.12421 0.12219 0.09655 -0.09623 0.09312 RFO step: Lambda0=4.824889957D-02 Lambda=-1.29023435D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02522895 RMS(Int)= 0.00081437 Iteration 2 RMS(Cart)= 0.00084041 RMS(Int)= 0.00047803 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00047803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88679 -0.05860 0.00000 -0.08499 -0.08458 2.80222 R2 2.87910 -0.10125 0.00000 -0.04486 -0.04441 2.83469 R3 2.11633 -0.01234 0.00000 -0.00437 -0.00437 2.11196 R4 3.95224 -0.05251 0.00000 0.19617 0.19504 4.14728 R5 2.11945 -0.00194 0.00000 -0.01309 -0.01320 2.10625 R6 2.88462 -0.02684 0.00000 -0.02075 -0.02036 2.86426 R7 2.88685 -0.05719 0.00000 -0.06561 -0.06570 2.82114 R8 4.15740 -0.07467 0.00000 -0.00940 -0.00922 4.14817 R9 2.11943 -0.01092 0.00000 -0.00486 -0.00486 2.11456 R10 2.88452 -0.02416 0.00000 -0.01052 -0.01088 2.87363 R11 2.11637 -0.01231 0.00000 -0.00469 -0.00469 2.11168 R12 2.11974 -0.01337 0.00000 -0.01081 -0.01081 2.10893 R13 2.92138 -0.04562 0.00000 -0.06709 -0.06759 2.85380 R14 4.72946 -0.01718 0.00000 0.10909 0.10974 4.83921 R15 2.85693 -0.01748 0.00000 -0.01455 -0.01447 2.84246 R16 2.11968 -0.01265 0.00000 -0.00794 -0.00794 2.11175 R17 2.85689 -0.01931 0.00000 -0.00593 -0.00601 2.85088 R18 2.11884 -0.00032 0.00000 -0.00022 -0.00022 2.11862 R19 2.11634 0.00024 0.00000 0.00104 0.00104 2.11738 R20 2.87748 -0.01345 0.00000 -0.00053 -0.00049 2.87699 R21 2.11883 -0.00035 0.00000 -0.00002 -0.00002 2.11881 R22 2.11632 -0.00003 0.00000 0.00153 0.00153 2.11786 R23 2.64239 -0.00116 0.00000 0.00659 0.00666 2.64904 R24 2.30532 0.00071 0.00000 0.00007 0.00007 2.30538 R25 2.64235 -0.00035 0.00000 0.00132 0.00129 2.64364 R26 2.30533 0.00184 0.00000 0.00020 0.00020 2.30553 A1 1.92207 0.01253 0.00000 0.00844 0.00900 1.93108 A2 1.91390 0.01626 0.00000 0.03150 0.03116 1.94506 A3 1.92539 0.00087 0.00000 -0.00498 -0.00565 1.91973 A4 1.98115 -0.02675 0.00000 -0.04545 -0.04521 1.93594 A5 1.92767 0.00552 0.00000 0.03956 0.03718 1.96485 A6 1.90178 0.01824 0.00000 0.04557 0.04401 1.94579 A7 2.01854 -0.00590 0.00000 -0.03540 -0.03489 1.98365 A8 1.92019 -0.00897 0.00000 0.02829 0.02576 1.94595 A9 1.88410 -0.02212 0.00000 -0.02679 -0.02620 1.85790 A10 1.92782 0.01238 0.00000 0.01828 0.01809 1.94591 A11 1.90194 0.01395 0.00000 0.02588 0.02480 1.92673 A12 1.91098 -0.00368 0.00000 -0.01578 -0.01610 1.89488 A13 1.91859 0.00078 0.00000 -0.00080 -0.00032 1.91827 A14 1.92007 -0.00156 0.00000 -0.00103 -0.00113 1.91894 A15 1.92196 0.01652 0.00000 0.02171 0.02150 1.94346 A16 1.92536 -0.00012 0.00000 0.00511 0.00449 1.92985 A17 1.91375 0.01383 0.00000 0.02287 0.02249 1.93624 A18 2.02102 -0.00670 0.00000 -0.02281 -0.02254 1.99848 A19 1.70905 0.00540 0.00000 -0.01975 -0.02019 1.68885 A20 2.05623 -0.00917 0.00000 -0.01542 -0.01506 2.04117 A21 1.94137 -0.00184 0.00000 0.01999 0.01950 1.96087 A22 1.77451 -0.00667 0.00000 -0.01604 -0.01575 1.75876 A23 1.89718 0.00797 0.00000 0.02656 0.02588 1.92306 A24 2.16916 0.00557 0.00000 -0.03196 -0.03252 2.13665 A25 1.81766 0.00552 0.00000 0.01378 0.01366 1.83132 A26 1.85247 -0.00982 0.00000 -0.00551 -0.00531 1.84715 A27 1.91412 -0.00140 0.00000 0.02697 0.02689 1.94101 A28 1.91662 -0.00454 0.00000 -0.03306 -0.03318 1.88344 A29 1.97495 -0.00972 0.00000 -0.03424 -0.03440 1.94056 A30 1.94129 0.00090 0.00000 0.01613 0.01621 1.95750 A31 1.81773 0.00991 0.00000 0.01004 0.01038 1.82811 A32 1.89764 0.00559 0.00000 0.01711 0.01608 1.91372 A33 1.91012 0.00141 0.00000 -0.00047 -0.00028 1.90984 A34 1.90504 0.00029 0.00000 -0.00144 -0.00132 1.90372 A35 1.92268 -0.00463 0.00000 0.00309 0.00251 1.92519 A36 1.87482 -0.00055 0.00000 0.00001 -0.00007 1.87475 A37 1.92513 0.00806 0.00000 0.00536 0.00564 1.93077 A38 1.92533 -0.00448 0.00000 -0.00667 -0.00662 1.91871 A39 1.92253 -0.00693 0.00000 -0.00444 -0.00423 1.91830 A40 1.91014 0.00353 0.00000 0.00538 0.00527 1.91541 A41 1.90514 -0.00066 0.00000 -0.00269 -0.00272 1.90242 A42 1.92518 0.00863 0.00000 0.00380 0.00378 1.92896 A43 1.92538 -0.00358 0.00000 -0.00099 -0.00112 1.92426 A44 1.87474 -0.00084 0.00000 -0.00096 -0.00092 1.87383 A45 1.93831 -0.00304 0.00000 -0.00794 -0.00791 1.93040 A46 2.32492 0.00121 0.00000 0.00800 0.00798 2.33290 A47 2.01982 0.00181 0.00000 0.00001 -0.00001 2.01981 A48 1.93829 -0.00541 0.00000 -0.00783 -0.00803 1.93026 A49 2.32491 0.00325 0.00000 0.00349 0.00359 2.32850 A50 2.01985 0.00217 0.00000 0.00435 0.00445 2.02430 A51 1.91250 -0.00699 0.00000 -0.00825 -0.00836 1.90414 D1 -1.24533 0.00230 0.00000 0.01667 0.01651 -1.22882 D2 -3.14069 -0.00796 0.00000 0.05923 0.06020 -3.08050 D3 1.03136 -0.01200 0.00000 -0.02966 -0.03068 1.00068 D4 0.87652 0.02202 0.00000 0.03638 0.03647 0.91300 D5 -1.01884 0.01176 0.00000 0.07894 0.08016 -0.93868 D6 -3.12997 0.00772 0.00000 -0.00995 -0.01072 -3.14069 D7 -0.00060 0.00159 0.00000 0.00372 0.00347 0.00287 D8 2.11414 0.02961 0.00000 0.04984 0.04977 2.16391 D9 -2.11560 -0.02750 0.00000 -0.03794 -0.03802 -2.15361 D10 -0.00086 0.00051 0.00000 0.00818 0.00828 0.00742 D11 -0.94801 -0.00750 0.00000 -0.01647 -0.01601 -0.96401 D12 1.11588 -0.00912 0.00000 -0.01459 -0.01426 1.10162 D13 3.04675 -0.00245 0.00000 -0.01581 -0.01537 3.03138 D14 3.11827 -0.00341 0.00000 -0.00741 -0.00782 3.11045 D15 -1.10103 -0.00503 0.00000 -0.00553 -0.00608 -1.10710 D16 0.82984 0.00164 0.00000 -0.00676 -0.00719 0.82266 D17 -1.03118 0.02432 0.00000 0.04210 0.04292 -0.98826 D18 3.13254 0.01574 0.00000 0.03674 0.03753 -3.11311 D19 1.08531 0.01510 0.00000 0.03636 0.03718 1.12249 D20 1.22502 -0.00135 0.00000 -0.00959 -0.00974 1.21528 D21 -0.89444 -0.00993 0.00000 -0.01495 -0.01513 -0.90958 D22 -2.94168 -0.01057 0.00000 -0.01533 -0.01548 -2.95715 D23 3.13630 0.01153 0.00000 -0.05320 -0.05374 3.08256 D24 1.01683 0.00296 0.00000 -0.05856 -0.05913 0.95770 D25 -1.03040 0.00232 0.00000 -0.05894 -0.05948 -1.08988 D26 1.05263 0.00821 0.00000 0.03084 0.03129 1.08392 D27 -1.06904 -0.01126 0.00000 -0.00435 -0.00446 -1.07349 D28 3.14147 -0.00260 0.00000 0.00589 0.00606 -3.13566 D29 1.01980 -0.02207 0.00000 -0.02931 -0.02969 0.99011 D30 -1.03052 0.01215 0.00000 0.03263 0.03320 -0.99732 D31 3.13100 -0.00732 0.00000 -0.00257 -0.00255 3.12845 D32 -1.04739 0.00429 0.00000 -0.00829 -0.00779 -1.05518 D33 1.09089 0.00153 0.00000 0.00791 0.00782 1.09872 D34 -3.06847 -0.00126 0.00000 -0.01758 -0.01666 -3.08513 D35 3.13634 0.00471 0.00000 -0.00518 -0.00525 3.13109 D36 -1.00856 0.00195 0.00000 0.01102 0.01036 -0.99820 D37 1.11526 -0.00084 0.00000 -0.01447 -0.01412 1.10114 D38 1.02517 0.00848 0.00000 0.00663 0.00640 1.03157 D39 -3.11973 0.00572 0.00000 0.02283 0.02201 -3.09772 D40 -0.99591 0.00294 0.00000 -0.00266 -0.00247 -0.99838 D41 -3.13229 -0.01675 0.00000 -0.03118 -0.03111 3.11978 D42 -1.08503 -0.01644 0.00000 -0.03227 -0.03212 -1.11715 D43 1.03142 -0.02472 0.00000 -0.03950 -0.03957 0.99185 D44 1.08933 0.00133 0.00000 -0.01360 -0.01379 1.07554 D45 3.13659 0.00164 0.00000 -0.01469 -0.01479 3.12180 D46 -1.03014 -0.00664 0.00000 -0.02193 -0.02225 -1.05239 D47 -1.01636 0.00639 0.00000 0.00714 0.00702 -1.00934 D48 1.03089 0.00671 0.00000 0.00605 0.00602 1.03691 D49 -3.13584 -0.00157 0.00000 -0.00118 -0.00144 -3.13727 D50 0.00007 -0.00073 0.00000 0.00629 0.00646 0.00653 D51 -2.12350 0.00534 0.00000 0.01902 0.01906 -2.10443 D52 2.11864 -0.00725 0.00000 -0.01451 -0.01426 2.10437 D53 2.12406 -0.00623 0.00000 -0.02250 -0.02272 2.10134 D54 0.00050 -0.00015 0.00000 -0.00977 -0.01013 -0.00963 D55 -2.04055 -0.01274 0.00000 -0.04330 -0.04345 -2.08400 D56 -0.00245 0.00078 0.00000 0.00879 0.00885 0.00640 D57 -2.12601 0.00685 0.00000 0.02152 0.02144 -2.10457 D58 2.11612 -0.00573 0.00000 -0.01201 -0.01188 2.10424 D59 -2.11861 0.00536 0.00000 0.02607 0.02617 -2.09243 D60 2.04102 0.01144 0.00000 0.03879 0.03877 2.07979 D61 -0.00004 -0.00115 0.00000 0.00527 0.00545 0.00541 D62 -1.88233 -0.00550 0.00000 0.01244 0.01263 -1.86970 D63 1.27833 -0.00434 0.00000 0.00769 0.00780 1.28612 D64 2.05746 0.00512 0.00000 0.03355 0.03387 2.09133 D65 -1.06507 0.00628 0.00000 0.02880 0.02904 -1.03603 D66 -0.01352 0.00060 0.00000 -0.00932 -0.00962 -0.02313 D67 -3.13605 0.00176 0.00000 -0.01407 -0.01444 3.13269 D68 -2.32888 -0.00359 0.00000 0.02397 0.02428 -2.30461 D69 0.83177 -0.00243 0.00000 0.01922 0.01945 0.85122 D70 2.09117 0.00082 0.00000 0.02107 0.02078 2.11196 D71 -1.06950 0.00182 0.00000 0.02230 0.02217 -1.04733 D72 0.01358 0.00139 0.00000 0.00017 0.00023 0.01381 D73 3.13610 0.00239 0.00000 0.00140 0.00161 3.13771 D74 -2.05756 -0.00749 0.00000 -0.03185 -0.03233 -2.08989 D75 1.06495 -0.00649 0.00000 -0.03061 -0.03094 1.03401 D76 -0.00027 -0.00166 0.00000 -0.01201 -0.01186 -0.01212 D77 2.11021 0.00385 0.00000 -0.00571 -0.00557 2.10463 D78 -2.10463 0.00596 0.00000 -0.00514 -0.00505 -2.10968 D79 -2.11077 -0.00563 0.00000 -0.01691 -0.01686 -2.12763 D80 -0.00030 -0.00013 0.00000 -0.01062 -0.01058 -0.01088 D81 2.06805 0.00198 0.00000 -0.01005 -0.01005 2.05799 D82 2.10404 -0.00719 0.00000 -0.01611 -0.01614 2.08790 D83 -2.06868 -0.00168 0.00000 -0.00981 -0.00986 -2.07853 D84 -0.00033 0.00043 0.00000 -0.00925 -0.00933 -0.00966 D85 0.02277 0.00013 0.00000 0.00964 0.00986 0.03264 D86 -3.13424 -0.00081 0.00000 0.01359 0.01386 -3.12038 D87 -0.02280 -0.00090 0.00000 -0.00592 -0.00613 -0.02892 D88 3.13423 -0.00174 0.00000 -0.00694 -0.00726 3.12697 Item Value Threshold Converged? Maximum Force 0.101247 0.000450 NO RMS Force 0.015952 0.000300 NO Maximum Displacement 0.116538 0.001800 NO RMS Displacement 0.025450 0.001200 NO Predicted change in Energy=-2.357645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839075 -0.523935 -0.279442 2 6 0 -1.636680 -1.069284 0.395646 3 6 0 -1.568157 1.495985 0.364199 4 6 0 -2.801552 0.975550 -0.296550 5 1 0 -2.935450 -0.915665 -1.321697 6 1 0 -2.885948 1.358535 -1.342926 7 6 0 0.157658 -0.760978 -0.829821 8 1 0 0.088135 -1.173651 -1.864383 9 6 0 0.128884 0.748792 -0.810664 10 1 0 0.052972 1.181939 -1.837991 11 1 0 -1.540715 2.614611 0.358177 12 1 0 -1.600659 -2.183023 0.371759 13 6 0 -1.475248 0.982445 1.792504 14 1 0 -0.533027 1.363947 2.265365 15 1 0 -2.335677 1.388479 2.384318 16 6 0 -1.505730 -0.539588 1.809727 17 1 0 -0.573430 -0.946078 2.281668 18 1 0 -2.374219 -0.903358 2.417520 19 6 0 1.477696 -1.131229 -0.211015 20 6 0 1.442602 1.149928 -0.186829 21 8 0 2.204656 0.019118 0.125602 22 8 0 2.024480 -2.193852 0.034238 23 8 0 1.953668 2.227109 0.071962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482870 0.000000 3 C 2.471757 2.566377 0.000000 4 C 1.500052 2.453040 1.492885 0.000000 5 H 1.117603 2.158627 3.244656 2.155353 0.000000 6 H 2.162612 3.236913 2.160958 1.117454 2.274838 7 C 3.056061 2.194645 3.081882 3.472294 3.135791 8 H 3.391566 2.844927 3.851861 3.927780 3.082715 9 C 3.272738 2.806742 2.195119 2.983822 3.524445 10 H 3.701758 3.593336 2.752512 3.250684 3.687433 11 H 3.455832 3.685335 1.118979 2.169079 4.150917 12 H 2.170324 1.114577 3.679159 3.444613 2.501131 13 C 2.902097 2.487341 1.520662 2.474526 3.928519 14 H 3.918928 3.261060 2.168723 3.443903 4.882139 15 H 3.317583 3.237902 2.163684 2.752199 4.404924 16 C 2.478443 1.515701 2.497400 2.900207 3.462853 17 H 3.445379 2.168584 3.260344 3.912082 4.308631 18 H 2.762908 2.158581 3.259250 3.328526 3.781122 19 C 4.359816 3.173517 4.063292 4.770513 4.555868 20 C 4.598168 3.840073 3.080269 4.249152 4.972116 21 O 5.089026 4.001675 4.058593 5.114205 5.421179 22 O 5.151814 3.846994 5.160505 5.783175 5.298418 23 O 5.537338 4.884831 3.608766 4.930956 5.976854 6 7 8 9 10 6 H 0.000000 7 C 3.744215 0.000000 8 H 3.940692 1.115998 0.000000 9 C 3.121586 1.510166 2.192663 0.000000 10 H 2.985553 2.191413 2.356000 1.117488 0.000000 11 H 2.506218 3.961112 4.684427 2.763156 3.068475 12 H 4.139413 2.560797 2.978454 3.603468 4.352064 13 C 3.458676 3.547180 4.523907 3.066646 3.944077 14 H 4.307671 3.817397 4.886723 3.206009 4.148982 15 H 3.767763 4.600823 5.521850 4.085483 4.855533 16 C 3.930279 3.127792 4.054815 3.346391 4.324240 17 H 4.878182 3.201580 4.204663 3.595601 4.678934 18 H 4.418029 4.120181 4.946811 4.406393 5.324387 19 C 5.149906 1.504163 2.160162 2.390261 3.166644 20 C 4.485133 2.390833 3.169825 1.508620 2.158340 21 O 5.464875 2.389892 3.140446 2.391202 3.136494 22 O 6.215170 2.506941 2.897413 3.600874 4.334518 23 O 5.116464 3.601046 4.335299 2.508842 2.890147 11 12 13 14 15 11 H 0.000000 12 H 4.798028 0.000000 13 C 2.173832 3.471949 0.000000 14 H 2.493383 4.160117 1.121125 0.000000 15 H 2.498122 4.164885 1.120467 1.806737 0.000000 16 C 3.472347 2.185782 1.522435 2.185681 2.176329 17 H 4.161005 2.496595 2.184435 2.310436 2.926809 18 H 4.160737 2.533984 2.180607 2.924690 2.292402 19 C 4.844182 3.304870 4.147479 4.049860 5.256091 20 C 3.367864 4.547749 3.529824 3.156290 4.576363 21 O 4.562727 4.403458 4.153101 3.725862 5.252768 22 O 5.994737 3.640834 5.042663 4.916981 6.112851 23 O 3.527433 5.672070 4.033226 3.426326 4.944570 16 17 18 19 20 16 C 0.000000 17 H 1.121225 0.000000 18 H 1.120721 1.806411 0.000000 19 C 3.651611 3.233399 4.668873 0.000000 20 C 3.941239 3.814591 5.056357 2.281555 0.000000 21 O 4.112832 3.646640 5.202879 1.401813 1.398953 22 O 4.283846 3.654726 5.166620 1.219955 3.401223 23 O 4.758347 4.619322 5.833702 3.403683 1.220033 21 22 23 21 O 0.000000 22 O 2.222172 0.000000 23 O 2.222858 4.421689 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 -2.480225 -0.931916 -0.809014 2 6 0 -1.339882 -1.327308 0.052488 3 6 0 -1.542088 1.228631 -0.059666 4 6 0 -2.601099 0.561859 -0.873678 5 1 0 -2.378566 -1.352017 -1.839653 6 1 0 -2.569872 0.912792 -1.934138 7 6 0 0.572963 -0.845576 -0.909503 8 1 0 0.702121 -1.283359 -1.927892 9 6 0 0.380433 0.651764 -0.948306 10 1 0 0.411815 1.053849 -1.990478 11 1 0 -1.633802 2.343067 -0.101321 12 1 0 -1.181863 -2.430425 0.073616 13 6 0 -1.607616 0.756310 1.384298 14 1 0 -0.792164 1.249087 1.975170 15 1 0 -2.584703 1.075738 1.830071 16 6 0 -1.477427 -0.759086 1.450900 17 1 0 -0.587353 -1.050405 2.067378 18 1 0 -2.382512 -1.205149 1.938614 19 6 0 1.818594 -1.055020 -0.092776 20 6 0 1.536641 1.208194 -0.154892 21 8 0 2.360420 0.175187 0.304839 22 8 0 2.433402 -2.045461 0.266844 23 8 0 1.885570 2.340238 0.137008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364482 0.6960792 0.5643954 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 454.6710604262 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=895364. SCF Done: E(RAM1) = 0.100742168642 A.U. after 16 cycles Convg = 0.4269D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.096759362 0.101400065 -0.028514016 2 6 -0.044277519 -0.023563814 0.006116288 3 6 -0.049010671 -0.001787714 0.007612196 4 6 0.093569267 -0.102040946 -0.025427769 5 1 -0.028335507 -0.009651069 0.016185157 6 1 -0.028236751 0.010505441 0.015978966 7 6 -0.019429075 0.057703513 0.013291347 8 1 -0.018117516 -0.008194402 0.015658825 9 6 -0.005806288 -0.027351648 0.005413771 10 1 -0.016331056 0.006660163 0.014667980 11 1 0.016120701 -0.008879249 -0.010916361 12 1 0.009379792 0.005105323 -0.005478290 13 6 0.017331788 -0.003171703 -0.017636386 14 1 -0.000182018 -0.000730450 0.000378077 15 1 -0.000556563 0.001647671 -0.001327073 16 6 0.018758712 0.004349907 -0.018952685 17 1 -0.000268782 0.000561799 0.000343369 18 1 -0.000727823 -0.001426795 -0.001656839 19 6 -0.021144232 -0.003244726 0.009561011 20 6 -0.021349142 0.002592622 0.005964951 21 8 -0.000115935 -0.000920877 0.000090583 22 8 0.000737173 -0.000418180 -0.001154960 23 8 0.001232084 0.000855070 -0.000198143 ------------------------------------------------------------------- Cartesian Forces: Max 0.102040946 RMS 0.028612288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077179200 RMS 0.013104313 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 --- -0.05995 -0.00552 0.00111 0.00153 0.00625 Eigenvalues --- 0.00815 0.01118 0.01451 0.01614 0.01841 Eigenvalues --- 0.01967 0.02149 0.02434 0.02631 0.02753 Eigenvalues --- 0.02931 0.03314 0.03428 0.03525 0.03568 Eigenvalues --- 0.03668 0.03782 0.03959 0.04157 0.04414 Eigenvalues --- 0.05376 0.05629 0.06501 0.07078 0.07281 Eigenvalues --- 0.07486 0.07886 0.08689 0.09472 0.09845 Eigenvalues --- 0.12624 0.14574 0.15431 0.16409 0.18485 Eigenvalues --- 0.24313 0.24597 0.26060 0.26967 0.29232 Eigenvalues --- 0.29559 0.29681 0.31925 0.32168 0.32260 Eigenvalues --- 0.32420 0.32918 0.33071 0.33323 0.35261 Eigenvalues --- 0.37077 0.37343 0.38300 0.41141 0.45322 Eigenvalues --- 0.57015 1.18660 1.19442 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R13 R2 1 -0.64224 -0.55606 -0.21671 0.13658 -0.13184 R7 R1 D2 D23 D24 1 0.13123 0.12179 -0.10910 0.10801 0.10406 RFO step: Lambda0=3.176925522D-02 Lambda=-1.06763634D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.03013606 RMS(Int)= 0.00094154 Iteration 2 RMS(Cart)= 0.00096381 RMS(Int)= 0.00055773 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00055772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80222 -0.04482 0.00000 -0.07434 -0.07381 2.72841 R2 2.83469 -0.07718 0.00000 -0.03345 -0.03295 2.80174 R3 2.11196 -0.00927 0.00000 -0.00445 -0.00445 2.10751 R4 4.14728 -0.04351 0.00000 0.19133 0.19008 4.33736 R5 2.10625 -0.00112 0.00000 -0.01207 -0.01226 2.09399 R6 2.86426 -0.02003 0.00000 -0.01860 -0.01810 2.84616 R7 2.82114 -0.04451 0.00000 -0.05572 -0.05588 2.76527 R8 4.14817 -0.06231 0.00000 -0.05520 -0.05510 4.09307 R9 2.11456 -0.00842 0.00000 -0.00424 -0.00424 2.11032 R10 2.87363 -0.01816 0.00000 -0.00885 -0.00928 2.86435 R11 2.11168 -0.00923 0.00000 -0.00477 -0.00477 2.10691 R12 2.10893 -0.01036 0.00000 -0.01028 -0.01028 2.09865 R13 2.85380 -0.03579 0.00000 -0.06054 -0.06110 2.79270 R14 4.83921 -0.01299 0.00000 0.11482 0.11565 4.95485 R15 2.84246 -0.01323 0.00000 -0.01407 -0.01397 2.82848 R16 2.11175 -0.00979 0.00000 -0.00713 -0.00713 2.10462 R17 2.85088 -0.01452 0.00000 -0.00313 -0.00323 2.84765 R18 2.11862 -0.00024 0.00000 -0.00021 -0.00021 2.11841 R19 2.11738 0.00032 0.00000 0.00099 0.00099 2.11837 R20 2.87699 -0.00923 0.00000 0.00061 0.00070 2.87768 R21 2.11881 -0.00028 0.00000 0.00001 0.00001 2.11882 R22 2.11786 0.00013 0.00000 0.00163 0.00163 2.11949 R23 2.64904 -0.00039 0.00000 0.00769 0.00777 2.65681 R24 2.30538 0.00046 0.00000 -0.00007 -0.00007 2.30531 R25 2.64364 0.00005 0.00000 0.00005 0.00000 2.64364 R26 2.30553 0.00123 0.00000 0.00000 0.00000 2.30552 A1 1.93108 0.01072 0.00000 0.00914 0.00986 1.94094 A2 1.94506 0.01404 0.00000 0.03217 0.03161 1.97666 A3 1.91973 0.00149 0.00000 -0.00166 -0.00251 1.91722 A4 1.93594 -0.02369 0.00000 -0.05160 -0.05124 1.88469 A5 1.96485 0.00546 0.00000 0.03851 0.03590 2.00075 A6 1.94579 0.01554 0.00000 0.04366 0.04144 1.98723 A7 1.98365 -0.00625 0.00000 -0.04007 -0.03948 1.94416 A8 1.94595 -0.00731 0.00000 0.02744 0.02466 1.97061 A9 1.85790 -0.01911 0.00000 -0.02621 -0.02554 1.83236 A10 1.94591 0.01078 0.00000 0.01706 0.01691 1.96282 A11 1.92673 0.01221 0.00000 0.02353 0.02227 1.94900 A12 1.89488 -0.00355 0.00000 -0.01654 -0.01690 1.87798 A13 1.91827 -0.00041 0.00000 0.00184 0.00237 1.92064 A14 1.91894 -0.00077 0.00000 -0.00113 -0.00112 1.91783 A15 1.94346 0.01371 0.00000 0.02129 0.02101 1.96447 A16 1.92985 0.00063 0.00000 0.00851 0.00769 1.93754 A17 1.93624 0.01199 0.00000 0.02393 0.02346 1.95970 A18 1.99848 -0.00699 0.00000 -0.02622 -0.02591 1.97257 A19 1.68885 0.00472 0.00000 -0.02062 -0.02110 1.66775 A20 2.04117 -0.00830 0.00000 -0.01582 -0.01539 2.02578 A21 1.96087 -0.00051 0.00000 0.02189 0.02133 1.98220 A22 1.75876 -0.00697 0.00000 -0.01946 -0.01914 1.73963 A23 1.92306 0.00741 0.00000 0.02830 0.02748 1.95054 A24 2.13665 0.00502 0.00000 -0.03336 -0.03386 2.10278 A25 1.83132 0.00445 0.00000 0.01277 0.01256 1.84388 A26 1.84715 -0.00910 0.00000 -0.00563 -0.00546 1.84169 A27 1.94101 -0.00044 0.00000 0.03287 0.03273 1.97375 A28 1.88344 -0.00529 0.00000 -0.03794 -0.03812 1.84533 A29 1.94056 -0.00922 0.00000 -0.03924 -0.03940 1.90116 A30 1.95750 0.00187 0.00000 0.01868 0.01883 1.97633 A31 1.82811 0.00805 0.00000 0.00910 0.00953 1.83763 A32 1.91372 0.00528 0.00000 0.01764 0.01633 1.93005 A33 1.90984 0.00125 0.00000 -0.00049 -0.00023 1.90962 A34 1.90372 -0.00008 0.00000 -0.00234 -0.00229 1.90143 A35 1.92519 -0.00335 0.00000 0.00483 0.00426 1.92945 A36 1.87475 -0.00041 0.00000 0.00021 0.00013 1.87488 A37 1.93077 0.00642 0.00000 0.00420 0.00448 1.93525 A38 1.91871 -0.00380 0.00000 -0.00662 -0.00658 1.91213 A39 1.91830 -0.00509 0.00000 -0.00166 -0.00126 1.91704 A40 1.91541 0.00287 0.00000 0.00450 0.00425 1.91966 A41 1.90242 -0.00080 0.00000 -0.00329 -0.00329 1.89913 A42 1.92896 0.00690 0.00000 0.00255 0.00255 1.93151 A43 1.92426 -0.00320 0.00000 -0.00147 -0.00171 1.92255 A44 1.87383 -0.00062 0.00000 -0.00065 -0.00058 1.87325 A45 1.93040 -0.00260 0.00000 -0.00734 -0.00727 1.92313 A46 2.33290 0.00123 0.00000 0.00857 0.00853 2.34143 A47 2.01981 0.00136 0.00000 -0.00118 -0.00122 2.01859 A48 1.93026 -0.00455 0.00000 -0.00771 -0.00794 1.92233 A49 2.32850 0.00285 0.00000 0.00255 0.00266 2.33116 A50 2.02430 0.00171 0.00000 0.00517 0.00529 2.02959 A51 1.90414 -0.00537 0.00000 -0.00718 -0.00731 1.89683 D1 -1.22882 0.00195 0.00000 0.02448 0.02425 -1.20457 D2 -3.08050 -0.00594 0.00000 0.06687 0.06788 -3.01261 D3 1.00068 -0.01293 0.00000 -0.03546 -0.03655 0.96413 D4 0.91300 0.02129 0.00000 0.05135 0.05142 0.96442 D5 -0.93868 0.01340 0.00000 0.09375 0.09506 -0.84362 D6 -3.14069 0.00641 0.00000 -0.00859 -0.00937 3.13312 D7 0.00287 0.00114 0.00000 0.00356 0.00314 0.00601 D8 2.16391 0.02684 0.00000 0.05575 0.05562 2.21954 D9 -2.15361 -0.02508 0.00000 -0.04243 -0.04262 -2.19623 D10 0.00742 0.00061 0.00000 0.00977 0.00987 0.01729 D11 -0.96401 -0.00696 0.00000 -0.02078 -0.02004 -0.98405 D12 1.10162 -0.00746 0.00000 -0.01730 -0.01665 1.08497 D13 3.03138 -0.00214 0.00000 -0.01954 -0.01885 3.01253 D14 3.11045 -0.00336 0.00000 -0.00506 -0.00567 3.10478 D15 -1.10710 -0.00387 0.00000 -0.00158 -0.00228 -1.10938 D16 0.82266 0.00145 0.00000 -0.00382 -0.00447 0.81818 D17 -0.98826 0.02233 0.00000 0.04663 0.04756 -0.94070 D18 -3.11311 0.01516 0.00000 0.04161 0.04244 -3.07068 D19 1.12249 0.01474 0.00000 0.04173 0.04263 1.16512 D20 1.21528 -0.00200 0.00000 -0.01960 -0.01964 1.19564 D21 -0.90958 -0.00916 0.00000 -0.02462 -0.02476 -0.93434 D22 -2.95715 -0.00959 0.00000 -0.02449 -0.02457 -2.98172 D23 3.08256 0.00859 0.00000 -0.06048 -0.06097 3.02159 D24 0.95770 0.00143 0.00000 -0.06550 -0.06609 0.89161 D25 -1.08988 0.00100 0.00000 -0.06538 -0.06590 -1.15578 D26 1.08392 0.00778 0.00000 0.03675 0.03721 1.12113 D27 -1.07349 -0.01157 0.00000 -0.00688 -0.00701 -1.08050 D28 -3.13566 -0.00218 0.00000 0.01027 0.01048 -3.12518 D29 0.99011 -0.02153 0.00000 -0.03336 -0.03374 0.95638 D30 -0.99732 0.01290 0.00000 0.03719 0.03767 -0.95965 D31 3.12845 -0.00645 0.00000 -0.00644 -0.00655 3.12190 D32 -1.05518 0.00343 0.00000 -0.01111 -0.01055 -1.06573 D33 1.09872 0.00190 0.00000 0.00767 0.00751 1.10622 D34 -3.08513 -0.00052 0.00000 -0.01841 -0.01727 -3.10241 D35 3.13109 0.00328 0.00000 -0.00775 -0.00786 3.12323 D36 -0.99820 0.00174 0.00000 0.01103 0.01020 -0.98800 D37 1.10114 -0.00068 0.00000 -0.01505 -0.01458 1.08655 D38 1.03157 0.00665 0.00000 0.00271 0.00239 1.03395 D39 -3.09772 0.00511 0.00000 0.02149 0.02044 -3.07728 D40 -0.99838 0.00269 0.00000 -0.00459 -0.00434 -1.00272 D41 3.11978 -0.01533 0.00000 -0.03257 -0.03244 3.08734 D42 -1.11715 -0.01516 0.00000 -0.03394 -0.03372 -1.15087 D43 0.99185 -0.02199 0.00000 -0.04060 -0.04066 0.95119 D44 1.07554 0.00098 0.00000 -0.01569 -0.01589 1.05965 D45 3.12180 0.00116 0.00000 -0.01706 -0.01718 3.10462 D46 -1.05239 -0.00567 0.00000 -0.02372 -0.02411 -1.07650 D47 -1.00934 0.00609 0.00000 0.00424 0.00410 -1.00524 D48 1.03691 0.00626 0.00000 0.00286 0.00282 1.03973 D49 -3.13727 -0.00057 0.00000 -0.00380 -0.00412 -3.14139 D50 0.00653 -0.00031 0.00000 0.00813 0.00839 0.01492 D51 -2.10443 0.00550 0.00000 0.02061 0.02065 -2.08378 D52 2.10437 -0.00673 0.00000 -0.01592 -0.01562 2.08875 D53 2.10134 -0.00593 0.00000 -0.02488 -0.02509 2.07625 D54 -0.00963 -0.00012 0.00000 -0.01240 -0.01282 -0.02245 D55 -2.08400 -0.01235 0.00000 -0.04893 -0.04910 -2.13310 D56 0.00640 0.00047 0.00000 0.01022 0.01030 0.01670 D57 -2.10457 0.00628 0.00000 0.02271 0.02257 -2.08200 D58 2.10424 -0.00595 0.00000 -0.01382 -0.01371 2.09053 D59 -2.09243 0.00554 0.00000 0.02919 0.02933 -2.06310 D60 2.07979 0.01135 0.00000 0.04167 0.04160 2.12138 D61 0.00541 -0.00088 0.00000 0.00514 0.00533 0.01074 D62 -1.86970 -0.00464 0.00000 0.01364 0.01386 -1.85584 D63 1.28612 -0.00378 0.00000 0.00885 0.00899 1.29512 D64 2.09133 0.00618 0.00000 0.03873 0.03909 2.13042 D65 -1.03603 0.00704 0.00000 0.03394 0.03422 -1.00181 D66 -0.02313 0.00021 0.00000 -0.01001 -0.01033 -0.03346 D67 3.13269 0.00106 0.00000 -0.01480 -0.01520 3.11749 D68 -2.30461 -0.00306 0.00000 0.02560 0.02588 -2.27873 D69 0.85122 -0.00221 0.00000 0.02081 0.02101 0.87222 D70 2.11196 0.00077 0.00000 0.02522 0.02490 2.13685 D71 -1.04733 0.00185 0.00000 0.02634 0.02620 -1.02113 D72 0.01381 0.00134 0.00000 0.00122 0.00129 0.01510 D73 3.13771 0.00242 0.00000 0.00235 0.00259 3.14030 D74 -2.08989 -0.00817 0.00000 -0.03512 -0.03568 -2.12558 D75 1.03401 -0.00710 0.00000 -0.03399 -0.03438 0.99962 D76 -0.01212 -0.00135 0.00000 -0.01322 -0.01292 -0.02504 D77 2.10463 0.00339 0.00000 -0.00702 -0.00677 2.09787 D78 -2.10968 0.00491 0.00000 -0.00716 -0.00697 -2.11665 D79 -2.12763 -0.00493 0.00000 -0.01859 -0.01848 -2.14611 D80 -0.01088 -0.00019 0.00000 -0.01239 -0.01233 -0.02320 D81 2.05799 0.00133 0.00000 -0.01252 -0.01253 2.04547 D82 2.08790 -0.00602 0.00000 -0.01730 -0.01727 2.07062 D83 -2.07853 -0.00128 0.00000 -0.01110 -0.01112 -2.08965 D84 -0.00966 0.00025 0.00000 -0.01124 -0.01132 -0.02098 D85 0.03264 0.00048 0.00000 0.01082 0.01109 0.04372 D86 -3.12038 -0.00020 0.00000 0.01477 0.01506 -3.10532 D87 -0.02892 -0.00109 0.00000 -0.00737 -0.00759 -0.03651 D88 3.12697 -0.00199 0.00000 -0.00828 -0.00864 3.11833 Item Value Threshold Converged? Maximum Force 0.077179 0.000450 NO RMS Force 0.013104 0.000300 NO Maximum Displacement 0.141298 0.001800 NO RMS Displacement 0.030431 0.001200 NO Predicted change in Energy=-2.380991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825596 -0.515630 -0.278970 2 6 0 -1.699477 -1.083921 0.423525 3 6 0 -1.547370 1.476841 0.353512 4 6 0 -2.742752 0.964182 -0.316965 5 1 0 -2.946339 -0.914813 -1.313305 6 1 0 -2.837090 1.343202 -1.361239 7 6 0 0.176454 -0.748461 -0.855711 8 1 0 0.084816 -1.168847 -1.879538 9 6 0 0.115151 0.727544 -0.815234 10 1 0 0.009117 1.190678 -1.822523 11 1 0 -1.495073 2.592252 0.338589 12 1 0 -1.635311 -2.189126 0.375895 13 6 0 -1.447317 0.975107 1.780309 14 1 0 -0.492706 1.343043 2.238577 15 1 0 -2.293492 1.404412 2.377227 16 6 0 -1.516793 -0.545638 1.818259 17 1 0 -0.586360 -0.973011 2.275211 18 1 0 -2.382049 -0.877301 2.450149 19 6 0 1.480614 -1.115916 -0.219737 20 6 0 1.403957 1.161099 -0.165786 21 8 0 2.188137 0.044076 0.141440 22 8 0 2.035765 -2.172824 0.031157 23 8 0 1.878896 2.248853 0.116526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443814 0.000000 3 C 2.450273 2.566231 0.000000 4 C 1.482616 2.414844 1.463317 0.000000 5 H 1.115246 2.144724 3.233482 2.136531 0.000000 6 H 2.150975 3.220322 2.149793 1.114928 2.261165 7 C 3.065802 2.295234 3.063619 3.427121 3.160522 8 H 3.385115 2.914621 3.827559 3.871251 3.094035 9 C 3.237445 2.847596 2.165961 2.910649 3.509719 10 H 3.650978 3.624614 2.690663 3.144962 3.664303 11 H 3.436656 3.682831 1.116736 2.153384 4.139376 12 H 2.155508 1.108091 3.667091 3.413185 2.489190 13 C 2.891813 2.478718 1.515750 2.465122 3.922922 14 H 3.903215 3.262034 2.164183 3.425936 4.871765 15 H 3.320404 3.218945 2.158093 2.766642 4.407385 16 C 2.472294 1.506122 2.497367 2.888202 3.462165 17 H 3.427421 2.163347 3.258565 3.888717 4.295385 18 H 2.788482 2.148441 3.261068 3.343364 3.805709 19 C 4.348252 3.244655 4.027367 4.708829 4.564454 20 C 4.551192 3.875397 3.013253 4.154133 4.954925 21 O 5.062365 4.057770 4.006470 5.036903 5.422047 22 O 5.145415 3.910459 5.124726 5.726797 5.311452 23 O 5.470926 4.899631 3.520151 4.816422 5.944417 6 7 8 9 10 6 H 0.000000 7 C 3.702980 0.000000 8 H 3.888002 1.110560 0.000000 9 C 3.064781 1.477832 2.174847 0.000000 10 H 2.887376 2.173243 2.361427 1.113717 0.000000 11 H 2.500110 3.921826 4.643491 2.720527 2.982852 12 H 4.115732 2.621996 3.014430 3.604146 4.354338 13 C 3.454893 3.543434 4.509817 3.039644 3.892052 14 H 4.295907 3.794310 4.858189 3.173971 4.094823 15 H 3.778276 4.602976 5.513444 4.056047 4.794329 16 C 3.926844 3.171489 4.077652 3.349555 4.312596 17 H 4.863579 3.230323 4.213166 3.596506 4.671998 18 H 4.434453 4.182254 4.991654 4.412965 5.315067 19 C 5.098319 1.496770 2.169330 2.370116 3.170899 20 C 4.410074 2.372589 3.178951 1.506909 2.165925 21 O 5.403581 2.381028 3.159034 2.383197 3.149599 22 O 6.168137 2.504472 2.909454 3.580121 4.342415 23 O 5.024392 3.581542 4.345534 2.508656 2.894083 11 12 13 14 15 11 H 0.000000 12 H 4.783580 0.000000 13 C 2.167025 3.467000 0.000000 14 H 2.484999 4.153474 1.121012 0.000000 15 H 2.490879 4.165579 1.120994 1.807158 0.000000 16 C 3.469330 2.189866 1.522804 2.189186 2.172188 17 H 4.157808 2.487295 2.186627 2.318236 2.928626 18 H 4.157308 2.565352 2.180327 2.923064 2.284595 19 C 4.787165 3.348962 4.116471 3.997971 5.228781 20 C 3.272151 4.555719 3.457114 3.067799 4.494134 21 O 4.483092 4.434063 4.095026 3.643106 5.189823 22 O 5.938626 3.687262 5.010075 4.860780 6.086306 23 O 3.398662 5.666796 3.931195 3.308790 4.820028 16 17 18 19 20 16 C 0.000000 17 H 1.121231 0.000000 18 H 1.121585 1.806727 0.000000 19 C 3.669208 3.243080 4.701637 0.000000 20 C 3.921755 3.804504 5.033093 2.278943 0.000000 21 O 4.109257 3.644898 5.202468 1.405923 1.398952 22 O 4.296758 3.653884 5.200671 1.219916 3.398972 23 O 4.715482 4.595412 5.777048 3.404903 1.220031 21 22 23 21 O 0.000000 22 O 2.224865 0.000000 23 O 2.226498 4.425281 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 -2.468177 -0.917690 -0.798765 2 6 0 -1.405400 -1.343132 0.081065 3 6 0 -1.505935 1.216371 -0.075082 4 6 0 -2.531610 0.560922 -0.887285 5 1 0 -2.394639 -1.355478 -1.821852 6 1 0 -2.509789 0.899145 -1.949450 7 6 0 0.593943 -0.844164 -0.929755 8 1 0 0.696734 -1.299632 -1.937389 9 6 0 0.377553 0.617402 -0.961139 10 1 0 0.373885 1.038984 -1.991975 11 1 0 -1.565745 2.330166 -0.129694 12 1 0 -1.222860 -2.436047 0.090050 13 6 0 -1.565768 0.767199 1.371349 14 1 0 -0.731145 1.247317 1.945420 15 1 0 -2.529587 1.119755 1.822329 16 6 0 -1.485011 -0.750669 1.463474 17 1 0 -0.593088 -1.063633 2.066538 18 1 0 -2.395333 -1.155532 1.978600 19 6 0 1.821232 -1.052789 -0.098758 20 6 0 1.506283 1.203635 -0.153009 21 8 0 2.346416 0.185529 0.310352 22 8 0 2.438164 -2.037140 0.273590 23 8 0 1.821535 2.343168 0.147915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365508 0.7060300 0.5724139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 455.9679432925 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=895364. SCF Done: E(RAM1) = 0.771192077867E-01 A.U. after 16 cycles Convg = 0.5217D-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 0.084459628 0.079264327 -0.029373042 2 6 -0.043793210 -0.025259694 0.011438588 3 6 -0.047665223 0.007023227 0.011678671 4 6 0.078135753 -0.081650226 -0.024982940 5 1 -0.026589179 -0.009635832 0.013929387 6 1 -0.025759797 0.011499665 0.013522798 7 6 -0.010643370 0.050445988 0.006340419 8 1 -0.018279498 -0.010437097 0.014138244 9 6 0.001989219 -0.022075532 -0.001257706 10 1 -0.016854152 0.007450771 0.013087078 11 1 0.015694376 -0.007074827 -0.010415664 12 1 0.010144859 0.002218678 -0.005347881 13 6 0.016038824 -0.003838781 -0.013413221 14 1 -0.000023662 -0.001034297 0.000487245 15 1 -0.000292934 0.001810040 -0.001003731 16 6 0.017376402 0.004389881 -0.015271316 17 1 -0.000138198 0.000632756 0.000339485 18 1 -0.000556573 -0.001316456 -0.001101639 19 6 -0.017701537 -0.004779272 0.010597944 20 6 -0.017361887 0.002635888 0.007940752 21 8 -0.000171983 -0.000622391 0.000558359 22 8 0.000894413 -0.000119776 -0.001369635 23 8 0.001097728 0.000472961 -0.000522198 ------------------------------------------------------------------- Cartesian Forces: Max 0.084459628 RMS 0.024530137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054240051 RMS 0.010334331 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 --- -0.06782 -0.00143 0.00111 0.00153 0.00625 Eigenvalues --- 0.00818 0.01116 0.01457 0.01618 0.01837 Eigenvalues --- 0.01997 0.02145 0.02425 0.02630 0.02752 Eigenvalues --- 0.02930 0.03311 0.03427 0.03529 0.03570 Eigenvalues --- 0.03668 0.03766 0.03953 0.04161 0.04409 Eigenvalues --- 0.05375 0.05634 0.06485 0.07052 0.07277 Eigenvalues --- 0.07482 0.07864 0.08666 0.09473 0.09831 Eigenvalues --- 0.12611 0.14565 0.15416 0.16380 0.18480 Eigenvalues --- 0.24306 0.24586 0.26317 0.26961 0.29235 Eigenvalues --- 0.29559 0.29679 0.31924 0.32168 0.32260 Eigenvalues --- 0.32420 0.32921 0.33070 0.33326 0.35404 Eigenvalues --- 0.37075 0.37336 0.38355 0.41138 0.45574 Eigenvalues --- 0.57032 1.18660 1.19440 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.60509 -0.57230 -0.23607 -0.13804 0.13338 R7 D2 D23 R1 D24 1 0.12738 -0.12177 0.11951 0.11698 0.11580 RFO step: Lambda0=1.554447044D-02 Lambda=-8.59542722D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03203608 RMS(Int)= 0.00114162 Iteration 2 RMS(Cart)= 0.00118149 RMS(Int)= 0.00063568 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00063568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72841 -0.03098 0.00000 -0.05041 -0.05032 2.67809 R2 2.80174 -0.05424 0.00000 -0.03581 -0.03508 2.76666 R3 2.10751 -0.00659 0.00000 -0.00527 -0.00527 2.10224 R4 4.33736 -0.03395 0.00000 -0.04701 -0.04649 4.29088 R5 2.09399 -0.00003 0.00000 0.00050 0.00050 2.09448 R6 2.84616 -0.01378 0.00000 -0.00780 -0.00826 2.83790 R7 2.76527 -0.03263 0.00000 -0.07996 -0.07948 2.68579 R8 4.09307 -0.04796 0.00000 0.19168 0.19108 4.28415 R9 2.11032 -0.00619 0.00000 -0.00735 -0.00735 2.10298 R10 2.86435 -0.01275 0.00000 -0.01761 -0.01713 2.84722 R11 2.10691 -0.00658 0.00000 -0.00425 -0.00425 2.10266 R12 2.09865 -0.00757 0.00000 -0.00778 -0.00778 2.09088 R13 2.79270 -0.02595 0.00000 -0.06233 -0.06295 2.72975 R14 4.95485 -0.00888 0.00000 -0.03875 -0.03901 4.91585 R15 2.82848 -0.00930 0.00000 -0.00127 -0.00140 2.82709 R16 2.10462 -0.00713 0.00000 -0.01103 -0.01103 2.09359 R17 2.84765 -0.01016 0.00000 -0.01499 -0.01477 2.83288 R18 2.11841 -0.00016 0.00000 0.00008 0.00008 2.11849 R19 2.11837 0.00038 0.00000 0.00230 0.00230 2.12067 R20 2.87768 -0.00574 0.00000 0.00118 0.00122 2.87890 R21 2.11882 -0.00022 0.00000 -0.00022 -0.00022 2.11860 R22 2.11949 0.00020 0.00000 0.00134 0.00134 2.12083 R23 2.65681 0.00022 0.00000 -0.00038 -0.00063 2.65618 R24 2.30531 0.00023 0.00000 -0.00011 -0.00011 2.30520 R25 2.64364 0.00040 0.00000 0.00814 0.00812 2.65175 R26 2.30552 0.00073 0.00000 -0.00008 -0.00008 2.30545 A1 1.94094 0.00873 0.00000 0.02576 0.02534 1.96628 A2 1.97666 0.01159 0.00000 0.02741 0.02614 2.00281 A3 1.91722 0.00214 0.00000 0.01918 0.01782 1.93504 A4 1.88469 -0.02015 0.00000 -0.03454 -0.03354 1.85115 A5 2.00075 0.00513 0.00000 0.01797 0.01823 2.01898 A6 1.98723 0.01238 0.00000 0.02534 0.02360 2.01083 A7 1.94416 -0.00623 0.00000 -0.01210 -0.01151 1.93265 A8 1.97061 -0.00569 0.00000 -0.00745 -0.00748 1.96314 A9 1.83236 -0.01587 0.00000 -0.05299 -0.05236 1.78000 A10 1.96282 0.00900 0.00000 0.04080 0.03874 2.00156 A11 1.94900 0.01050 0.00000 0.04434 0.04192 1.99093 A12 1.87798 -0.00338 0.00000 -0.01645 -0.01570 1.86228 A13 1.92064 -0.00169 0.00000 -0.04553 -0.04473 1.87591 A14 1.91783 0.00011 0.00000 0.02178 0.01924 1.93707 A15 1.96447 0.01065 0.00000 0.01767 0.01788 1.98235 A16 1.93754 0.00111 0.00000 0.00684 0.00534 1.94288 A17 1.95970 0.01020 0.00000 0.03608 0.03511 1.99481 A18 1.97257 -0.00713 0.00000 -0.04206 -0.04253 1.93004 A19 1.66775 0.00411 0.00000 0.03444 0.03442 1.70217 A20 2.02578 -0.00747 0.00000 -0.04414 -0.04443 1.98135 A21 1.98220 0.00079 0.00000 0.02395 0.02389 2.00609 A22 1.73963 -0.00719 0.00000 -0.04837 -0.04839 1.69124 A23 1.95054 0.00671 0.00000 0.02754 0.02571 1.97624 A24 2.10278 0.00452 0.00000 0.03813 0.03816 2.14094 A25 1.84388 0.00333 0.00000 0.00650 0.00703 1.85091 A26 1.84169 -0.00836 0.00000 -0.05103 -0.05115 1.79054 A27 1.97375 0.00015 0.00000 -0.02615 -0.02686 1.94688 A28 1.84533 -0.00590 0.00000 -0.03857 -0.03751 1.80781 A29 1.90116 -0.00842 0.00000 -0.01981 -0.01938 1.88178 A30 1.97633 0.00290 0.00000 0.03752 0.03632 2.01265 A31 1.83763 0.00614 0.00000 0.01609 0.01565 1.85329 A32 1.93005 0.00489 0.00000 0.03110 0.02938 1.95944 A33 1.90962 0.00113 0.00000 0.00438 0.00422 1.91383 A34 1.90143 -0.00056 0.00000 -0.00523 -0.00511 1.89632 A35 1.92945 -0.00197 0.00000 0.00363 0.00368 1.93313 A36 1.87488 -0.00025 0.00000 -0.00106 -0.00104 1.87383 A37 1.93525 0.00466 0.00000 0.00190 0.00209 1.93734 A38 1.91213 -0.00304 0.00000 -0.00390 -0.00415 1.90798 A39 1.91704 -0.00314 0.00000 0.00902 0.00805 1.92509 A40 1.91966 0.00202 0.00000 -0.00052 -0.00016 1.91950 A41 1.89913 -0.00082 0.00000 -0.00367 -0.00348 1.89565 A42 1.93151 0.00523 0.00000 0.00371 0.00419 1.93570 A43 1.92255 -0.00291 0.00000 -0.00866 -0.00859 1.91396 A44 1.87325 -0.00040 0.00000 -0.00029 -0.00044 1.87281 A45 1.92313 -0.00215 0.00000 -0.00652 -0.00673 1.91640 A46 2.34143 0.00118 0.00000 0.00152 0.00163 2.34306 A47 2.01859 0.00097 0.00000 0.00500 0.00511 2.02370 A48 1.92233 -0.00367 0.00000 -0.00901 -0.00872 1.91361 A49 2.33116 0.00237 0.00000 0.01054 0.01038 2.34154 A50 2.02959 0.00131 0.00000 -0.00141 -0.00157 2.02802 A51 1.89683 -0.00370 0.00000 -0.00726 -0.00749 1.88934 D1 -1.20457 0.00134 0.00000 -0.02966 -0.03044 -1.23501 D2 -3.01261 -0.00408 0.00000 -0.02101 -0.02144 -3.03405 D3 0.96413 -0.01338 0.00000 -0.05387 -0.05464 0.90949 D4 0.96442 0.01988 0.00000 0.03693 0.03703 1.00145 D5 -0.84362 0.01446 0.00000 0.04558 0.04603 -0.79759 D6 3.13312 0.00516 0.00000 0.01272 0.01283 -3.13723 D7 0.00601 0.00066 0.00000 -0.00476 -0.00441 0.00160 D8 2.21954 0.02365 0.00000 0.06311 0.06338 2.28291 D9 -2.19623 -0.02237 0.00000 -0.07345 -0.07365 -2.26989 D10 0.01729 0.00063 0.00000 -0.00558 -0.00586 0.01143 D11 -0.98405 -0.00628 0.00000 -0.03251 -0.03144 -1.01550 D12 1.08497 -0.00562 0.00000 -0.00114 -0.00148 1.08349 D13 3.01253 -0.00163 0.00000 0.01293 0.01181 3.02434 D14 3.10478 -0.00335 0.00000 -0.03176 -0.03026 3.07452 D15 -1.10938 -0.00269 0.00000 -0.00039 -0.00030 -1.10968 D16 0.81818 0.00130 0.00000 0.01368 0.01299 0.83117 D17 -0.94070 0.01999 0.00000 0.06056 0.06078 -0.87992 D18 -3.07068 0.01419 0.00000 0.05036 0.05031 -3.02037 D19 1.16512 0.01400 0.00000 0.05316 0.05296 1.21808 D20 1.19564 -0.00227 0.00000 0.02438 0.02488 1.22053 D21 -0.93434 -0.00806 0.00000 0.01418 0.01441 -0.91992 D22 -2.98172 -0.00826 0.00000 0.01698 0.01707 -2.96466 D23 3.02159 0.00585 0.00000 0.01641 0.01688 3.03847 D24 0.89161 0.00005 0.00000 0.00621 0.00641 0.89802 D25 -1.15578 -0.00014 0.00000 0.00901 0.00906 -1.14671 D26 1.12113 0.00695 0.00000 -0.01119 -0.01083 1.11030 D27 -1.08050 -0.01148 0.00000 -0.06413 -0.06445 -1.14495 D28 -3.12518 -0.00201 0.00000 -0.04180 -0.04250 3.11551 D29 0.95638 -0.02044 0.00000 -0.09474 -0.09612 0.86025 D30 -0.95965 0.01303 0.00000 0.05201 0.05334 -0.90631 D31 3.12190 -0.00540 0.00000 -0.00093 -0.00027 3.12162 D32 -1.06573 0.00237 0.00000 0.01369 0.01308 -1.05265 D33 1.10622 0.00192 0.00000 0.01694 0.01643 1.12266 D34 -3.10241 0.00013 0.00000 0.02224 0.02145 -3.08095 D35 3.12323 0.00187 0.00000 0.00211 0.00206 3.12529 D36 -0.98800 0.00142 0.00000 0.00535 0.00541 -0.98259 D37 1.08655 -0.00037 0.00000 0.01065 0.01043 1.09699 D38 1.03395 0.00474 0.00000 0.01177 0.01245 1.04641 D39 -3.07728 0.00429 0.00000 0.01501 0.01580 -3.06147 D40 -1.00272 0.00250 0.00000 0.02031 0.02082 -0.98190 D41 3.08734 -0.01363 0.00000 -0.05187 -0.05266 3.03468 D42 -1.15087 -0.01360 0.00000 -0.05365 -0.05447 -1.20534 D43 0.95119 -0.01893 0.00000 -0.05955 -0.06057 0.89062 D44 1.05965 0.00068 0.00000 0.01511 0.01533 1.07498 D45 3.10462 0.00070 0.00000 0.01333 0.01353 3.11815 D46 -1.07650 -0.00462 0.00000 0.00743 0.00742 -1.06908 D47 -1.00524 0.00579 0.00000 0.04966 0.04993 -0.95531 D48 1.03973 0.00581 0.00000 0.04787 0.04812 1.08785 D49 -3.14139 0.00048 0.00000 0.04198 0.04202 -3.09937 D50 0.01492 -0.00001 0.00000 -0.00951 -0.00962 0.00529 D51 -2.08378 0.00550 0.00000 0.03293 0.03344 -2.05034 D52 2.08875 -0.00627 0.00000 -0.03766 -0.03784 2.05092 D53 2.07625 -0.00565 0.00000 -0.03057 -0.03054 2.04571 D54 -0.02245 -0.00014 0.00000 0.01186 0.01253 -0.00993 D55 -2.13310 -0.01191 0.00000 -0.05872 -0.05875 -2.19185 D56 0.01670 0.00016 0.00000 -0.01450 -0.01482 0.00188 D57 -2.08200 0.00567 0.00000 0.02793 0.02825 -2.05375 D58 2.09053 -0.00610 0.00000 -0.04266 -0.04303 2.04751 D59 -2.06310 0.00557 0.00000 0.02319 0.02306 -2.04004 D60 2.12138 0.01108 0.00000 0.06563 0.06612 2.18751 D61 0.01074 -0.00069 0.00000 -0.00496 -0.00515 0.00558 D62 -1.85584 -0.00382 0.00000 -0.02569 -0.02527 -1.88111 D63 1.29512 -0.00324 0.00000 -0.02645 -0.02620 1.26892 D64 2.13042 0.00716 0.00000 0.05133 0.05222 2.18264 D65 -1.00181 0.00774 0.00000 0.05056 0.05130 -0.95052 D66 -0.03346 -0.00012 0.00000 0.00066 0.00059 -0.03287 D67 3.11749 0.00046 0.00000 -0.00010 -0.00034 3.11715 D68 -2.27873 -0.00257 0.00000 -0.01882 -0.01909 -2.29782 D69 0.87222 -0.00199 0.00000 -0.01958 -0.02002 0.85220 D70 2.13685 0.00055 0.00000 -0.02440 -0.02488 2.11198 D71 -1.02113 0.00168 0.00000 -0.01519 -0.01559 -1.03672 D72 0.01510 0.00135 0.00000 0.00790 0.00824 0.02334 D73 3.14030 0.00248 0.00000 0.01710 0.01753 -3.12535 D74 -2.12558 -0.00873 0.00000 -0.06502 -0.06537 -2.19095 D75 0.99962 -0.00761 0.00000 -0.05582 -0.05608 0.94355 D76 -0.02504 -0.00082 0.00000 0.01001 0.00971 -0.01533 D77 2.09787 0.00306 0.00000 0.01779 0.01772 2.11559 D78 -2.11665 0.00399 0.00000 0.01429 0.01437 -2.10228 D79 -2.14611 -0.00406 0.00000 0.00073 0.00042 -2.14569 D80 -0.02320 -0.00018 0.00000 0.00851 0.00843 -0.01477 D81 2.04547 0.00076 0.00000 0.00501 0.00508 2.05055 D82 2.07062 -0.00470 0.00000 0.00332 0.00303 2.07365 D83 -2.08965 -0.00082 0.00000 0.01110 0.01104 -2.07861 D84 -0.02098 0.00012 0.00000 0.00760 0.00769 -0.01329 D85 0.04372 0.00082 0.00000 0.00398 0.00423 0.04795 D86 -3.10532 0.00036 0.00000 0.00458 0.00496 -3.10036 D87 -0.03651 -0.00131 0.00000 -0.00743 -0.00772 -0.04423 D88 3.11833 -0.00225 0.00000 -0.01501 -0.01529 3.10303 Item Value Threshold Converged? Maximum Force 0.054240 0.000450 NO RMS Force 0.010334 0.000300 NO Maximum Displacement 0.147011 0.001800 NO RMS Displacement 0.032357 0.001200 NO Predicted change in Energy=-2.613854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765322 -0.507814 -0.304148 2 6 0 -1.681941 -1.077461 0.410137 3 6 0 -1.607981 1.499797 0.372806 4 6 0 -2.721482 0.955465 -0.322749 5 1 0 -2.911411 -0.912993 -1.329844 6 1 0 -2.854944 1.351091 -1.354117 7 6 0 0.164341 -0.727322 -0.864392 8 1 0 0.038606 -1.183070 -1.864743 9 6 0 0.136516 0.716800 -0.845093 10 1 0 0.002762 1.201295 -1.832399 11 1 0 -1.542348 2.610433 0.348075 12 1 0 -1.606032 -2.182359 0.366743 13 6 0 -1.447857 0.980951 1.778246 14 1 0 -0.492002 1.369159 2.216886 15 1 0 -2.289607 1.377808 2.405400 16 6 0 -1.478932 -0.542046 1.798437 17 1 0 -0.532337 -0.955787 2.233949 18 1 0 -2.325761 -0.893916 2.445440 19 6 0 1.439319 -1.125478 -0.190589 20 6 0 1.400976 1.150078 -0.166348 21 8 0 2.163218 0.022500 0.175203 22 8 0 1.957970 -2.194315 0.086260 23 8 0 1.879436 2.232986 0.128209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417185 0.000000 3 C 2.414168 2.578589 0.000000 4 C 1.464054 2.398031 1.421260 0.000000 5 H 1.112458 2.136862 3.227925 2.131067 0.000000 6 H 2.136819 3.222793 2.135251 1.112678 2.264918 7 C 2.990816 2.270634 3.103522 3.384247 3.116307 8 H 3.279244 2.854210 3.862079 3.816957 3.010259 9 C 3.195773 2.846359 2.267076 2.915125 3.490138 10 H 3.594286 3.613851 2.747094 3.124256 3.635268 11 H 3.412407 3.691056 1.112848 2.139925 4.135731 12 H 2.144329 1.108353 3.682162 3.400819 2.488717 13 C 2.878976 2.482656 1.506686 2.457021 3.922912 14 H 3.878998 3.265922 2.159423 3.404625 4.862206 15 H 3.335196 3.221596 2.147309 2.794224 4.425659 16 C 2.465124 1.501752 2.493633 2.878524 3.460598 17 H 3.410108 2.159325 3.263550 3.870652 4.285143 18 H 2.811142 2.142580 3.246672 3.352562 3.820486 19 C 4.251283 3.178905 4.061468 4.654036 4.502433 20 C 4.486160 3.846900 3.076819 4.130012 4.920027 21 O 4.980112 4.006289 4.055046 4.997867 5.375144 22 O 5.030525 3.821153 5.142430 5.655588 5.230488 23 O 5.410424 4.870518 3.572040 4.796235 5.913993 6 7 8 9 10 6 H 0.000000 7 C 3.698070 0.000000 8 H 3.880122 1.106444 0.000000 9 C 3.100043 1.444520 2.158420 0.000000 10 H 2.901323 2.163957 2.384854 1.107880 0.000000 11 H 2.491246 3.939984 4.667616 2.797870 3.021175 12 H 4.123883 2.601355 2.946684 3.593069 4.344371 13 C 3.453780 3.535664 4.490427 3.076024 3.897384 14 H 4.282043 3.784217 4.843048 3.193168 4.082852 15 H 3.801880 4.598367 5.496617 4.109587 4.821312 16 C 3.926319 3.134539 4.016556 3.344042 4.291576 17 H 4.856996 3.183908 4.144504 3.567270 4.634061 18 H 4.444854 4.145280 4.924583 4.414161 5.302059 19 C 5.091943 1.496030 2.183599 2.349396 3.189531 20 C 4.423128 2.353968 3.191265 1.499095 2.175627 21 O 5.411647 2.374552 3.182570 2.372884 3.176097 22 O 6.148881 2.504578 2.917702 3.558048 4.362827 23 O 5.038789 3.562335 4.362333 2.506772 2.903494 11 12 13 14 15 11 H 0.000000 12 H 4.793251 0.000000 13 C 2.170145 3.467549 0.000000 14 H 2.477184 4.156606 1.121057 0.000000 15 H 2.512040 4.159109 1.122212 1.807483 0.000000 16 C 3.470691 2.180947 1.523448 2.191309 2.170585 17 H 4.158674 2.478660 2.190160 2.325359 2.926271 18 H 4.158501 2.549328 2.175084 2.921715 2.272364 19 C 4.810149 3.271357 4.080336 3.968520 5.187532 20 C 3.325722 4.520113 3.453390 3.051421 4.504016 21 O 4.523107 4.370965 4.065494 3.610008 5.161229 22 O 5.950326 3.575041 4.954271 4.820818 6.015013 23 O 3.449553 5.630334 3.919323 3.276047 4.826784 16 17 18 19 20 16 C 0.000000 17 H 1.121113 0.000000 18 H 1.122294 1.806911 0.000000 19 C 3.579498 3.129634 4.601967 0.000000 20 C 3.875247 3.732800 4.988779 2.276008 0.000000 21 O 4.027265 3.530084 5.113191 1.405592 1.403247 22 O 4.180173 3.513993 5.060348 1.219859 3.399856 23 O 4.665737 4.518746 5.729813 3.402149 1.219991 21 22 23 21 O 0.000000 22 O 2.228073 0.000000 23 O 2.229123 4.428196 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 -2.398629 -0.920901 -0.801382 2 6 0 -1.367145 -1.345871 0.072607 3 6 0 -1.577820 1.221211 -0.049160 4 6 0 -2.516782 0.536870 -0.867699 5 1 0 -2.355632 -1.361852 -1.821811 6 1 0 -2.550252 0.892486 -1.921487 7 6 0 0.586270 -0.811000 -0.953971 8 1 0 0.651466 -1.299273 -1.944706 9 6 0 0.394511 0.620238 -0.991695 10 1 0 0.344729 1.064999 -2.005158 11 1 0 -1.634191 2.331194 -0.105651 12 1 0 -1.162733 -2.435183 0.080469 13 6 0 -1.555879 0.754225 1.383162 14 1 0 -0.719158 1.259824 1.931829 15 1 0 -2.515140 1.063953 1.876362 16 6 0 -1.418697 -0.761335 1.454967 17 1 0 -0.500853 -1.053234 2.028773 18 1 0 -2.301849 -1.195284 1.994664 19 6 0 1.792681 -1.044314 -0.100600 20 6 0 1.496787 1.211448 -0.165412 21 8 0 2.326096 0.187327 0.316796 22 8 0 2.384613 -2.039715 0.282609 23 8 0 1.805771 2.348507 0.150820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331329 0.7198896 0.5823083 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 457.3526079410 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=895364. SCF Done: E(RAM1) = 0.509100325967E-01 A.U. after 15 cycles Convg = 0.7666D-08 -V/T = 1.0011 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 0.067042303 0.054429269 -0.028694099 2 6 -0.043136592 -0.030382393 0.017580182 3 6 -0.045592754 0.015970023 0.020862226 4 6 0.063435692 -0.055663077 -0.028709273 5 1 -0.023508537 -0.009716791 0.011837294 6 1 -0.023164270 0.010384799 0.011500838 7 6 0.001009365 0.042133946 -0.002976076 8 1 -0.018891166 -0.011497697 0.013030439 9 6 0.011295223 -0.020417191 -0.009930950 10 1 -0.018126284 0.009066218 0.012184072 11 1 0.015489113 -0.005207583 -0.009986652 12 1 0.010152317 0.001861397 -0.005846689 13 6 0.015090040 -0.004246196 -0.010023879 14 1 0.000124924 -0.001136209 0.000431076 15 1 -0.000052821 0.001798369 -0.000676432 16 6 0.015417604 0.005301060 -0.011270469 17 1 0.000031302 0.000954267 0.000373308 18 1 -0.000240499 -0.001517132 -0.000768018 19 6 -0.013747586 -0.006136963 0.012640688 20 6 -0.013927318 0.004619515 0.010973086 21 8 -0.000337314 -0.000697224 0.000471592 22 8 0.000668719 0.000409578 -0.001725862 23 8 0.000968540 -0.000309985 -0.001276400 ------------------------------------------------------------------- Cartesian Forces: Max 0.067042303 RMS 0.020601209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031469388 RMS 0.007519932 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 --- -0.08083 -0.00231 0.00111 0.00155 0.00628 Eigenvalues --- 0.00818 0.01120 0.01468 0.01627 0.01838 Eigenvalues --- 0.02034 0.02150 0.02487 0.02639 0.02716 Eigenvalues --- 0.02912 0.03301 0.03413 0.03540 0.03572 Eigenvalues --- 0.03684 0.03732 0.03939 0.04202 0.04400 Eigenvalues --- 0.05357 0.05605 0.06489 0.07053 0.07278 Eigenvalues --- 0.07480 0.07814 0.08687 0.09440 0.09837 Eigenvalues --- 0.12588 0.14547 0.15396 0.16344 0.18471 Eigenvalues --- 0.24296 0.24580 0.26735 0.26944 0.29252 Eigenvalues --- 0.29559 0.29674 0.31921 0.32168 0.32259 Eigenvalues --- 0.32420 0.32922 0.33070 0.33324 0.35628 Eigenvalues --- 0.37072 0.37328 0.38446 0.41134 0.45992 Eigenvalues --- 0.57071 1.18660 1.19439 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.65484 -0.50787 -0.19284 -0.15046 0.13151 R7 R1 D23 D2 D24 1 0.11817 0.10874 0.10191 -0.10174 0.09980 RFO step: Lambda0=2.093671016D-03 Lambda=-6.48145647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04181639 RMS(Int)= 0.00107108 Iteration 2 RMS(Cart)= 0.00107307 RMS(Int)= 0.00059144 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00059144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67809 -0.01851 0.00000 -0.01293 -0.01312 2.66497 R2 2.76666 -0.02902 0.00000 -0.02064 -0.02028 2.74638 R3 2.10224 -0.00429 0.00000 -0.00654 -0.00654 2.09570 R4 4.29088 -0.02201 0.00000 -0.16388 -0.16364 4.12724 R5 2.09448 -0.00102 0.00000 0.00186 0.00179 2.09628 R6 2.83790 -0.00788 0.00000 -0.00285 -0.00327 2.83463 R7 2.68579 -0.01689 0.00000 -0.02695 -0.02647 2.65932 R8 4.28415 -0.03147 0.00000 0.12057 0.12038 4.40453 R9 2.10298 -0.00406 0.00000 -0.00792 -0.00792 2.09506 R10 2.84722 -0.00740 0.00000 -0.01404 -0.01355 2.83368 R11 2.10266 -0.00419 0.00000 -0.00626 -0.00626 2.09640 R12 2.09088 -0.00490 0.00000 -0.00560 -0.00560 2.08528 R13 2.72975 -0.01558 0.00000 -0.02622 -0.02651 2.70323 R14 4.91585 -0.00527 0.00000 -0.10234 -0.10255 4.81330 R15 2.82709 -0.00496 0.00000 0.00450 0.00433 2.83141 R16 2.09359 -0.00470 0.00000 -0.00979 -0.00979 2.08380 R17 2.83288 -0.00573 0.00000 -0.01191 -0.01165 2.82123 R18 2.11849 -0.00012 0.00000 0.00035 0.00035 2.11884 R19 2.12067 0.00030 0.00000 0.00200 0.00200 2.12267 R20 2.87890 -0.00214 0.00000 0.00073 0.00084 2.87974 R21 2.11860 -0.00018 0.00000 -0.00017 -0.00017 2.11842 R22 2.12083 0.00021 0.00000 0.00104 0.00104 2.12187 R23 2.65618 0.00059 0.00000 -0.00350 -0.00377 2.65241 R24 2.30520 -0.00047 0.00000 -0.00090 -0.00090 2.30430 R25 2.65175 0.00108 0.00000 0.00851 0.00851 2.66026 R26 2.30545 -0.00020 0.00000 -0.00098 -0.00098 2.30446 A1 1.96628 0.00611 0.00000 0.02212 0.02150 1.98778 A2 2.00281 0.00880 0.00000 0.02263 0.02137 2.02418 A3 1.93504 0.00246 0.00000 0.02377 0.02236 1.95740 A4 1.85115 -0.01542 0.00000 -0.02783 -0.02725 1.82390 A5 2.01898 0.00414 0.00000 0.00564 0.00600 2.02498 A6 2.01083 0.00978 0.00000 0.01485 0.01371 2.02455 A7 1.93265 -0.00655 0.00000 -0.00570 -0.00532 1.92733 A8 1.96314 -0.00313 0.00000 -0.01300 -0.01263 1.95050 A9 1.78000 -0.01287 0.00000 -0.05468 -0.05414 1.72586 A10 2.00156 0.00677 0.00000 0.03353 0.03160 2.03316 A11 1.99093 0.00838 0.00000 0.03144 0.02903 2.01995 A12 1.86228 -0.00251 0.00000 -0.00676 -0.00603 1.85624 A13 1.87591 -0.00322 0.00000 -0.04472 -0.04431 1.83160 A14 1.93707 0.00061 0.00000 0.02401 0.02219 1.95926 A15 1.98235 0.00681 0.00000 0.01296 0.01333 1.99568 A16 1.94288 0.00177 0.00000 0.01631 0.01488 1.95776 A17 1.99481 0.00837 0.00000 0.02845 0.02717 2.02199 A18 1.93004 -0.00746 0.00000 -0.04623 -0.04678 1.88326 A19 1.70217 0.00396 0.00000 0.04547 0.04541 1.74758 A20 1.98135 -0.00719 0.00000 -0.04705 -0.04736 1.93399 A21 2.00609 0.00234 0.00000 0.02338 0.02349 2.02959 A22 1.69124 -0.00740 0.00000 -0.05498 -0.05513 1.63611 A23 1.97624 0.00593 0.00000 0.02598 0.02407 2.00032 A24 2.14094 0.00393 0.00000 0.05472 0.05470 2.19564 A25 1.85091 0.00221 0.00000 0.00127 0.00195 1.85286 A26 1.79054 -0.00761 0.00000 -0.05632 -0.05627 1.73427 A27 1.94688 0.00045 0.00000 -0.03020 -0.03047 1.91641 A28 1.80781 -0.00650 0.00000 -0.03901 -0.03811 1.76971 A29 1.88178 -0.00743 0.00000 -0.01408 -0.01385 1.86793 A30 2.01265 0.00383 0.00000 0.03605 0.03471 2.04736 A31 1.85329 0.00412 0.00000 0.01007 0.00934 1.86263 A32 1.95944 0.00451 0.00000 0.03275 0.03131 1.99075 A33 1.91383 0.00071 0.00000 0.00252 0.00219 1.91602 A34 1.89632 -0.00087 0.00000 -0.00631 -0.00617 1.89015 A35 1.93313 -0.00046 0.00000 0.00780 0.00810 1.94123 A36 1.87383 -0.00008 0.00000 -0.00082 -0.00077 1.87307 A37 1.93734 0.00293 0.00000 -0.00071 -0.00060 1.93674 A38 1.90798 -0.00232 0.00000 -0.00295 -0.00325 1.90472 A39 1.92509 -0.00088 0.00000 0.01308 0.01241 1.93750 A40 1.91950 0.00134 0.00000 -0.00097 -0.00059 1.91891 A41 1.89565 -0.00128 0.00000 -0.00638 -0.00637 1.88927 A42 1.93570 0.00304 0.00000 0.00027 0.00051 1.93621 A43 1.91396 -0.00220 0.00000 -0.00693 -0.00680 1.90716 A44 1.87281 -0.00010 0.00000 0.00032 0.00021 1.87301 A45 1.91640 -0.00184 0.00000 -0.00461 -0.00486 1.91154 A46 2.34306 0.00093 0.00000 -0.00166 -0.00154 2.34152 A47 2.02370 0.00091 0.00000 0.00625 0.00638 2.03008 A48 1.91361 -0.00284 0.00000 -0.00618 -0.00578 1.90782 A49 2.34154 0.00188 0.00000 0.00950 0.00929 2.35083 A50 2.02802 0.00097 0.00000 -0.00329 -0.00349 2.02453 A51 1.88934 -0.00173 0.00000 -0.00100 -0.00118 1.88816 D1 -1.23501 0.00036 0.00000 -0.03331 -0.03368 -1.26869 D2 -3.03405 -0.00251 0.00000 -0.04925 -0.04968 -3.08373 D3 0.90949 -0.01322 0.00000 -0.05178 -0.05204 0.85746 D4 1.00145 0.01729 0.00000 0.04081 0.04102 1.04246 D5 -0.79759 0.01442 0.00000 0.02486 0.02502 -0.77258 D6 -3.13723 0.00371 0.00000 0.02234 0.02266 -3.11457 D7 0.00160 0.00032 0.00000 -0.00507 -0.00460 -0.00300 D8 2.28291 0.01979 0.00000 0.06141 0.06192 2.34484 D9 -2.26989 -0.01915 0.00000 -0.07569 -0.07590 -2.34578 D10 0.01143 0.00032 0.00000 -0.00922 -0.00937 0.00206 D11 -1.01550 -0.00517 0.00000 -0.02769 -0.02638 -1.04187 D12 1.08349 -0.00328 0.00000 0.00483 0.00459 1.08809 D13 3.02434 -0.00096 0.00000 0.01521 0.01395 3.03829 D14 3.07452 -0.00282 0.00000 -0.02380 -0.02210 3.05242 D15 -1.10968 -0.00093 0.00000 0.00872 0.00888 -1.10080 D16 0.83117 0.00139 0.00000 0.01910 0.01823 0.84940 D17 -0.87992 0.01635 0.00000 0.05263 0.05270 -0.82722 D18 -3.02037 0.01221 0.00000 0.04420 0.04407 -2.97630 D19 1.21808 0.01232 0.00000 0.04807 0.04783 1.26592 D20 1.22053 -0.00198 0.00000 0.02224 0.02250 1.24302 D21 -0.91992 -0.00613 0.00000 0.01380 0.01387 -0.90606 D22 -2.96466 -0.00601 0.00000 0.01767 0.01763 -2.94703 D23 3.03847 0.00294 0.00000 0.04227 0.04265 3.08112 D24 0.89802 -0.00120 0.00000 0.03384 0.03401 0.93204 D25 -1.14671 -0.00109 0.00000 0.03771 0.03778 -1.10893 D26 1.11030 0.00534 0.00000 -0.01978 -0.01954 1.09076 D27 -1.14495 -0.01140 0.00000 -0.08194 -0.08214 -1.22709 D28 3.11551 -0.00241 0.00000 -0.04590 -0.04641 3.06910 D29 0.86025 -0.01915 0.00000 -0.10805 -0.10901 0.75125 D30 -0.90631 0.01307 0.00000 0.05166 0.05257 -0.85374 D31 3.12162 -0.00368 0.00000 -0.01049 -0.01003 3.11159 D32 -1.05265 0.00096 0.00000 0.01435 0.01325 -1.03940 D33 1.12266 0.00167 0.00000 0.01582 0.01518 1.13784 D34 -3.08095 0.00017 0.00000 0.02729 0.02620 -3.05475 D35 3.12529 0.00051 0.00000 0.00537 0.00506 3.13036 D36 -0.98259 0.00121 0.00000 0.00684 0.00700 -0.97559 D37 1.09699 -0.00028 0.00000 0.01831 0.01802 1.11500 D38 1.04641 0.00279 0.00000 0.00405 0.00464 1.05105 D39 -3.06147 0.00349 0.00000 0.00552 0.00658 -3.05489 D40 -0.98190 0.00200 0.00000 0.01699 0.01760 -0.96430 D41 3.03468 -0.01222 0.00000 -0.04884 -0.04939 2.98529 D42 -1.20534 -0.01241 0.00000 -0.05202 -0.05262 -1.25796 D43 0.89062 -0.01609 0.00000 -0.05489 -0.05563 0.83499 D44 1.07498 0.00099 0.00000 0.02844 0.02843 1.10341 D45 3.11815 0.00079 0.00000 0.02526 0.02520 -3.13984 D46 -1.06908 -0.00289 0.00000 0.02239 0.02219 -1.04689 D47 -0.95531 0.00555 0.00000 0.04967 0.04993 -0.90539 D48 1.08785 0.00536 0.00000 0.04648 0.04670 1.13455 D49 -3.09937 0.00168 0.00000 0.04361 0.04369 -3.05568 D50 0.00529 0.00006 0.00000 -0.01052 -0.01070 -0.00541 D51 -2.05034 0.00556 0.00000 0.03782 0.03822 -2.01213 D52 2.05092 -0.00616 0.00000 -0.03740 -0.03761 2.01330 D53 2.04571 -0.00542 0.00000 -0.02876 -0.02859 2.01713 D54 -0.00993 0.00007 0.00000 0.01957 0.02033 0.01041 D55 -2.19185 -0.01164 0.00000 -0.05564 -0.05549 -2.24735 D56 0.00188 -0.00019 0.00000 -0.01738 -0.01786 -0.01597 D57 -2.05375 0.00531 0.00000 0.03095 0.03106 -2.02269 D58 2.04751 -0.00641 0.00000 -0.04426 -0.04477 2.00274 D59 -2.04004 0.00564 0.00000 0.02222 0.02211 -2.01793 D60 2.18751 0.01114 0.00000 0.07056 0.07103 2.25854 D61 0.00558 -0.00058 0.00000 -0.00466 -0.00480 0.00078 D62 -1.88111 -0.00328 0.00000 -0.03563 -0.03528 -1.91639 D63 1.26892 -0.00290 0.00000 -0.03288 -0.03266 1.23626 D64 2.18264 0.00820 0.00000 0.04705 0.04791 2.23056 D65 -0.95052 0.00858 0.00000 0.04980 0.05053 -0.89998 D66 -0.03287 -0.00051 0.00000 -0.00167 -0.00172 -0.03459 D67 3.11715 -0.00013 0.00000 0.00108 0.00090 3.11805 D68 -2.29782 -0.00201 0.00000 -0.03470 -0.03515 -2.33297 D69 0.85220 -0.00164 0.00000 -0.03195 -0.03253 0.81967 D70 2.11198 0.00040 0.00000 -0.02770 -0.02790 2.08408 D71 -1.03672 0.00136 0.00000 -0.02204 -0.02221 -1.05892 D72 0.02334 0.00151 0.00000 0.00954 0.00977 0.03311 D73 -3.12535 0.00247 0.00000 0.01521 0.01546 -3.10989 D74 -2.19095 -0.00939 0.00000 -0.06558 -0.06582 -2.25677 D75 0.94355 -0.00844 0.00000 -0.05991 -0.06014 0.88341 D76 -0.01533 -0.00063 0.00000 0.00835 0.00788 -0.00745 D77 2.11559 0.00252 0.00000 0.01624 0.01605 2.13164 D78 -2.10228 0.00287 0.00000 0.01245 0.01237 -2.08990 D79 -2.14569 -0.00324 0.00000 0.00024 -0.00014 -2.14583 D80 -0.01477 -0.00008 0.00000 0.00813 0.00803 -0.00674 D81 2.05055 0.00027 0.00000 0.00434 0.00435 2.05490 D82 2.07365 -0.00346 0.00000 0.00350 0.00318 2.07683 D83 -2.07861 -0.00031 0.00000 0.01139 0.01135 -2.06726 D84 -0.01329 0.00004 0.00000 0.00761 0.00767 -0.00562 D85 0.04795 0.00138 0.00000 0.00759 0.00773 0.05568 D86 -3.10036 0.00108 0.00000 0.00536 0.00560 -3.09476 D87 -0.04423 -0.00175 0.00000 -0.01063 -0.01085 -0.05508 D88 3.10303 -0.00252 0.00000 -0.01522 -0.01541 3.08763 Item Value Threshold Converged? Maximum Force 0.031469 0.000450 NO RMS Force 0.007520 0.000300 NO Maximum Displacement 0.195248 0.001800 NO RMS Displacement 0.042106 0.001200 NO Predicted change in Energy=-2.418790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.699458 -0.506098 -0.344428 2 6 0 -1.633209 -1.074979 0.382394 3 6 0 -1.651703 1.529526 0.388411 4 6 0 -2.705212 0.947209 -0.340549 5 1 0 -2.873314 -0.922228 -1.357581 6 1 0 -2.884494 1.367849 -1.351296 7 6 0 0.128547 -0.710989 -0.856055 8 1 0 -0.034833 -1.201595 -1.830880 9 6 0 0.141417 0.719433 -0.860986 10 1 0 -0.021540 1.223430 -1.828135 11 1 0 -1.580210 2.635411 0.356356 12 1 0 -1.561665 -2.181646 0.355555 13 6 0 -1.437375 0.986311 1.769545 14 1 0 -0.485090 1.397381 2.195408 15 1 0 -2.277824 1.343786 2.423450 16 6 0 -1.420305 -0.537483 1.766531 17 1 0 -0.456188 -0.928119 2.184349 18 1 0 -2.247775 -0.918672 2.422857 19 6 0 1.376530 -1.136821 -0.144602 20 6 0 1.389476 1.140174 -0.158015 21 8 0 2.121299 -0.002925 0.215509 22 8 0 1.854649 -2.216563 0.159473 23 8 0 1.883462 2.213411 0.144057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410242 0.000000 3 C 2.403873 2.604578 0.000000 4 C 1.453323 2.400225 1.407251 0.000000 5 H 1.108995 2.142127 3.248372 2.134808 0.000000 6 H 2.135345 3.246353 2.138339 1.109365 2.290113 7 C 2.881207 2.184040 3.120560 3.323485 3.050790 8 H 3.129454 2.733024 3.872795 3.737561 2.891199 9 C 3.136770 2.813398 2.330777 2.902763 3.468466 10 H 3.516233 3.573038 2.768429 3.080796 3.599706 11 H 3.407769 3.710860 1.108657 2.145071 4.155297 12 H 2.142898 1.109302 3.712410 3.403233 2.498278 13 C 2.879065 2.492279 1.499517 2.461998 3.934890 14 H 3.870067 3.273799 2.154921 3.400393 4.869079 15 H 3.355740 3.229839 2.137267 2.824822 4.448103 16 C 2.468474 1.500022 2.495053 2.880118 3.466893 17 H 3.406622 2.157310 3.270271 3.866533 4.288101 18 H 2.834095 2.136729 3.238510 3.365586 3.831843 19 C 4.129336 3.056154 4.069853 4.587176 4.424764 20 C 4.411841 3.786234 3.114313 4.103294 4.885063 21 O 4.879181 3.908130 4.076008 4.950471 5.316567 22 O 4.890756 3.676691 5.136156 5.572414 5.131315 23 O 5.351401 4.820507 3.608988 4.784771 5.891864 6 7 8 9 10 6 H 0.000000 7 C 3.693947 0.000000 8 H 3.866860 1.103481 0.000000 9 C 3.133206 1.430489 2.159192 0.000000 10 H 2.905983 2.170125 2.425063 1.102698 0.000000 11 H 2.494783 3.948187 4.679189 2.849016 3.032349 12 H 4.154772 2.547086 2.841164 3.577251 4.328398 13 C 3.461124 3.496672 4.440396 3.079530 3.873514 14 H 4.282187 3.759415 4.813357 3.192753 4.053891 15 H 3.823263 4.557178 5.441442 4.126750 4.814694 16 C 3.936368 3.050739 3.911770 3.304945 4.240163 17 H 4.865073 3.103727 4.046529 3.513635 4.573632 18 H 4.458455 4.054788 4.803273 4.378956 5.255060 19 C 5.087809 1.498319 2.199926 2.341878 3.218644 20 C 4.443262 2.346062 3.211077 1.492931 2.187967 21 O 5.421426 2.370794 3.205218 2.366554 3.205025 22 O 6.131061 2.505489 2.926056 3.549165 4.393657 23 O 5.067984 3.554162 4.386627 2.505355 2.915242 11 12 13 14 15 11 H 0.000000 12 H 4.817093 0.000000 13 C 2.176474 3.471422 0.000000 14 H 2.472674 4.165755 1.121242 0.000000 15 H 2.535318 4.149427 1.123270 1.807974 0.000000 16 C 3.475834 2.171200 1.523892 2.191406 2.169344 17 H 4.159776 2.477478 2.190852 2.325707 2.921828 18 H 4.165042 2.517854 2.170835 2.919400 2.262657 19 C 4.819026 3.158291 4.011198 3.919625 5.109071 20 C 3.364424 4.472972 3.424945 3.019727 4.489377 21 O 4.547728 4.281432 4.007215 3.560074 5.103030 22 O 5.947997 3.422115 4.867047 4.762353 5.905845 23 O 3.495738 5.588395 3.895631 3.237898 4.823711 16 17 18 19 20 16 C 0.000000 17 H 1.121022 0.000000 18 H 1.122843 1.807418 0.000000 19 C 3.440047 2.970930 4.446912 0.000000 20 C 3.796482 3.629185 4.912163 2.277072 0.000000 21 O 3.903124 3.372796 4.979939 1.403596 1.407750 22 O 4.015877 3.331693 4.861822 1.219385 3.403654 23 O 4.595075 4.416556 5.663038 3.400641 1.219470 21 22 23 21 O 0.000000 22 O 2.230343 0.000000 23 O 2.230206 4.430094 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 -2.326034 -0.928909 -0.798361 2 6 0 -1.292048 -1.348577 0.063923 3 6 0 -1.631970 1.232715 -0.008256 4 6 0 -2.511274 0.512027 -0.837587 5 1 0 -2.325327 -1.378156 -1.812288 6 1 0 -2.619325 0.892164 -1.874174 7 6 0 0.546320 -0.783676 -0.971124 8 1 0 0.561959 -1.304929 -1.943606 9 6 0 0.383298 0.636776 -1.016261 10 1 0 0.275862 1.102281 -2.010095 11 1 0 -1.694009 2.338228 -0.064027 12 1 0 -1.081977 -2.437717 0.077898 13 6 0 -1.518412 0.740733 1.403697 14 1 0 -0.681620 1.274452 1.925336 15 1 0 -2.468383 0.998995 1.944614 16 6 0 -1.313440 -0.768685 1.447156 17 1 0 -0.365227 -1.028846 1.985580 18 1 0 -2.159878 -1.241472 2.013541 19 6 0 1.743551 -1.038801 -0.107118 20 6 0 1.477281 1.221294 -0.185368 21 8 0 2.294650 0.184863 0.303998 22 8 0 2.311437 -2.045308 0.281922 23 8 0 1.795699 2.352397 0.140705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289360 0.7429808 0.5971101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 459.3725706394 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=895364. SCF Done: E(RAM1) = 0.268814910593E-01 A.U. after 15 cycles Convg = 0.5620D-08 -V/T = 1.0006 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 0.053946240 0.048529139 -0.026408434 2 6 -0.035046874 -0.030180129 0.017208932 3 6 -0.038038499 0.011855535 0.018295519 4 6 0.055661848 -0.045618457 -0.027314470 5 1 -0.020948439 -0.009578455 0.010418011 6 1 -0.021074827 0.008851689 0.010246978 7 6 0.001704587 0.030248925 -0.003039687 8 1 -0.016620643 -0.010186386 0.011487474 9 6 0.009624881 -0.011553964 -0.008837553 10 1 -0.016065203 0.008827212 0.010590411 11 1 0.013616062 -0.003492308 -0.008990238 12 1 0.009096672 0.001355170 -0.006049189 13 6 0.012843102 -0.003943716 -0.007807951 14 1 0.000288086 -0.001102976 0.000336736 15 1 0.000116785 0.001707190 -0.000267893 16 6 0.012282136 0.005969286 -0.008649285 17 1 0.000260796 0.000989347 0.000230695 18 1 0.000035145 -0.001510106 -0.000301662 19 6 -0.011989889 -0.004065608 0.010241819 20 6 -0.011654199 0.003219155 0.009610600 21 8 -0.000250092 -0.000345419 0.001328306 22 8 0.000939318 -0.000327770 -0.001217790 23 8 0.001273007 0.000352645 -0.001111331 ------------------------------------------------------------------- Cartesian Forces: Max 0.055661848 RMS 0.017497421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027769009 RMS 0.006175077 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 --- -0.07842 0.00111 0.00150 0.00464 0.00627 Eigenvalues --- 0.00819 0.01124 0.01453 0.01633 0.01839 Eigenvalues --- 0.01919 0.02143 0.02429 0.02634 0.02720 Eigenvalues --- 0.02903 0.03286 0.03385 0.03508 0.03560 Eigenvalues --- 0.03654 0.03721 0.03923 0.04140 0.04389 Eigenvalues --- 0.05323 0.05489 0.06462 0.07029 0.07277 Eigenvalues --- 0.07471 0.07739 0.08496 0.09392 0.09728 Eigenvalues --- 0.12552 0.14525 0.15425 0.16286 0.18506 Eigenvalues --- 0.24276 0.24573 0.26677 0.26938 0.29242 Eigenvalues --- 0.29557 0.29669 0.31922 0.32167 0.32259 Eigenvalues --- 0.32418 0.32925 0.33068 0.33322 0.35613 Eigenvalues --- 0.37068 0.37322 0.38424 0.41130 0.45966 Eigenvalues --- 0.57068 1.18659 1.19441 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.61222 -0.56063 -0.22743 -0.15181 0.12896 D2 R7 D23 D24 R1 1 -0.11816 0.11525 0.11479 0.11296 0.11043 RFO step: Lambda0=3.255711723D-03 Lambda=-5.49100739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.05438695 RMS(Int)= 0.00222372 Iteration 2 RMS(Cart)= 0.00225351 RMS(Int)= 0.00152972 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00152971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66497 -0.01088 0.00000 -0.03120 -0.03007 2.63490 R2 2.74638 -0.02274 0.00000 -0.03397 -0.03253 2.71385 R3 2.09570 -0.00264 0.00000 -0.00945 -0.00945 2.08624 R4 4.12724 -0.01789 0.00000 0.02030 0.02005 4.14729 R5 2.09628 -0.00065 0.00000 -0.00986 -0.01033 2.08595 R6 2.83463 -0.00521 0.00000 -0.01452 -0.01412 2.82051 R7 2.65932 -0.01054 0.00000 -0.03308 -0.03295 2.62637 R8 4.40453 -0.02777 0.00000 -0.02772 -0.02884 4.37569 R9 2.09506 -0.00235 0.00000 -0.00766 -0.00766 2.08740 R10 2.83368 -0.00446 0.00000 -0.01388 -0.01423 2.81945 R11 2.09640 -0.00257 0.00000 -0.00917 -0.00917 2.08723 R12 2.08528 -0.00316 0.00000 -0.01215 -0.01215 2.07312 R13 2.70323 -0.00781 0.00000 -0.03373 -0.03428 2.66896 R14 4.81330 -0.00446 0.00000 0.02491 0.02560 4.83890 R15 2.83141 -0.00374 0.00000 -0.00873 -0.00854 2.82288 R16 2.08380 -0.00288 0.00000 -0.01215 -0.01215 2.07165 R17 2.82123 -0.00396 0.00000 -0.00814 -0.00778 2.81345 R18 2.11884 -0.00003 0.00000 0.00085 0.00085 2.11969 R19 2.12267 0.00030 0.00000 0.00281 0.00281 2.12548 R20 2.87974 -0.00185 0.00000 0.00021 0.00027 2.88001 R21 2.11842 -0.00003 0.00000 0.00088 0.00088 2.11930 R22 2.12187 0.00031 0.00000 0.00305 0.00305 2.12491 R23 2.65241 0.00116 0.00000 0.00461 0.00379 2.65621 R24 2.30430 0.00035 0.00000 -0.00001 -0.00001 2.30430 R25 2.66026 0.00130 0.00000 0.00462 0.00389 2.66416 R26 2.30446 0.00055 0.00000 -0.00010 -0.00010 2.30436 A1 1.98778 0.00446 0.00000 0.02981 0.02971 2.01749 A2 2.02418 0.00682 0.00000 0.04442 0.03934 2.06352 A3 1.95740 0.00211 0.00000 0.03689 0.03179 1.98919 A4 1.82390 -0.01246 0.00000 -0.08159 -0.08024 1.74366 A5 2.02498 0.00366 0.00000 0.04001 0.03790 2.06288 A6 2.02455 0.00724 0.00000 0.04040 0.03398 2.05853 A7 1.92733 -0.00565 0.00000 -0.05792 -0.05699 1.87034 A8 1.95050 -0.00182 0.00000 0.02431 0.02188 1.97238 A9 1.72586 -0.00998 0.00000 -0.06478 -0.06306 1.66280 A10 2.03316 0.00512 0.00000 0.04231 0.03905 2.07221 A11 2.01995 0.00588 0.00000 0.03894 0.03428 2.05424 A12 1.85624 -0.00231 0.00000 -0.03182 -0.03144 1.82480 A13 1.83160 -0.00257 0.00000 -0.03952 -0.03825 1.79335 A14 1.95926 0.00026 0.00000 0.02075 0.01796 1.97722 A15 1.99568 0.00577 0.00000 0.03129 0.02984 2.02552 A16 1.95776 0.00165 0.00000 0.03864 0.03343 1.99118 A17 2.02199 0.00613 0.00000 0.04406 0.03960 2.06159 A18 1.88326 -0.00659 0.00000 -0.08361 -0.08324 1.80002 A19 1.74758 0.00351 0.00000 0.02868 0.02868 1.77626 A20 1.93399 -0.00614 0.00000 -0.06785 -0.06792 1.86607 A21 2.02959 0.00253 0.00000 0.05478 0.05342 2.08301 A22 1.63611 -0.00666 0.00000 -0.08773 -0.08627 1.54984 A23 2.00032 0.00466 0.00000 0.05167 0.04553 2.04585 A24 2.19564 0.00347 0.00000 0.02357 0.02337 2.21901 A25 1.85286 0.00133 0.00000 0.00700 0.00691 1.85977 A26 1.73427 -0.00611 0.00000 -0.06070 -0.06051 1.67376 A27 1.91641 -0.00010 0.00000 0.00283 0.00190 1.91832 A28 1.76971 -0.00551 0.00000 -0.07771 -0.07555 1.69415 A29 1.86793 -0.00562 0.00000 -0.05683 -0.05665 1.81128 A30 2.04736 0.00350 0.00000 0.05772 0.05555 2.10292 A31 1.86263 0.00264 0.00000 0.00827 0.00768 1.87031 A32 1.99075 0.00356 0.00000 0.04912 0.04339 2.03414 A33 1.91602 0.00035 0.00000 -0.00119 -0.00077 1.91525 A34 1.89015 -0.00062 0.00000 -0.00876 -0.00858 1.88157 A35 1.94123 0.00004 0.00000 0.01884 0.01773 1.95896 A36 1.87307 -0.00007 0.00000 -0.00091 -0.00110 1.87197 A37 1.93674 0.00227 0.00000 -0.00011 0.00053 1.93727 A38 1.90472 -0.00206 0.00000 -0.00890 -0.00894 1.89578 A39 1.93750 -0.00053 0.00000 0.01831 0.01798 1.95548 A40 1.91891 0.00110 0.00000 0.00104 0.00088 1.91979 A41 1.88927 -0.00107 0.00000 -0.01030 -0.00998 1.87930 A42 1.93621 0.00225 0.00000 -0.00258 -0.00200 1.93421 A43 1.90716 -0.00173 0.00000 -0.00670 -0.00715 1.90001 A44 1.87301 -0.00010 0.00000 -0.00073 -0.00080 1.87221 A45 1.91154 -0.00126 0.00000 -0.00613 -0.00565 1.90589 A46 2.34152 0.00070 0.00000 0.00563 0.00538 2.34690 A47 2.03008 0.00056 0.00000 0.00055 0.00031 2.03038 A48 1.90782 -0.00202 0.00000 -0.00716 -0.00647 1.90136 A49 2.35083 0.00142 0.00000 0.00673 0.00636 2.35719 A50 2.02453 0.00060 0.00000 0.00045 0.00007 2.02460 A51 1.88816 -0.00078 0.00000 -0.00297 -0.00366 1.88450 D1 -1.26869 0.00042 0.00000 0.00955 0.00792 -1.26077 D2 -3.08373 -0.00184 0.00000 0.03258 0.03273 -3.05100 D3 0.85746 -0.01151 0.00000 -0.09926 -0.10105 0.75641 D4 1.04246 0.01552 0.00000 0.14403 0.14402 1.18648 D5 -0.77258 0.01326 0.00000 0.16706 0.16884 -0.60374 D6 -3.11457 0.00359 0.00000 0.03522 0.03506 -3.07952 D7 -0.00300 0.00025 0.00000 -0.00167 -0.00226 -0.00526 D8 2.34484 0.01700 0.00000 0.13606 0.13678 2.48162 D9 -2.34578 -0.01645 0.00000 -0.13469 -0.13617 -2.48195 D10 0.00206 0.00030 0.00000 0.00304 0.00287 0.00493 D11 -1.04187 -0.00462 0.00000 -0.06070 -0.05618 -1.09806 D12 1.08809 -0.00276 0.00000 -0.01923 -0.01769 1.07040 D13 3.03829 -0.00169 0.00000 -0.02093 -0.02062 3.01767 D14 3.05242 -0.00214 0.00000 -0.02379 -0.02262 3.02980 D15 -1.10080 -0.00028 0.00000 0.01767 0.01587 -1.08493 D16 0.84940 0.00079 0.00000 0.01598 0.01295 0.86235 D17 -0.82722 0.01375 0.00000 0.10470 0.10592 -0.72129 D18 -2.97630 0.01049 0.00000 0.09473 0.09535 -2.88095 D19 1.26592 0.01062 0.00000 0.10095 0.10152 1.36744 D20 1.24302 -0.00187 0.00000 -0.01819 -0.01708 1.22594 D21 -0.90606 -0.00512 0.00000 -0.02816 -0.02765 -0.93371 D22 -2.94703 -0.00500 0.00000 -0.02194 -0.02148 -2.96851 D23 3.08112 0.00227 0.00000 -0.02823 -0.02794 3.05317 D24 0.93204 -0.00098 0.00000 -0.03820 -0.03852 0.89352 D25 -1.10893 -0.00086 0.00000 -0.03197 -0.03235 -1.14128 D26 1.09076 0.00494 0.00000 0.03045 0.03152 1.12229 D27 -1.22709 -0.01037 0.00000 -0.10976 -0.11026 -1.33735 D28 3.06910 -0.00191 0.00000 -0.03040 -0.03085 3.03825 D29 0.75125 -0.01721 0.00000 -0.17060 -0.17264 0.57861 D30 -0.85374 0.01162 0.00000 0.10014 0.10181 -0.75194 D31 3.11159 -0.00369 0.00000 -0.04007 -0.03998 3.07161 D32 -1.03940 0.00064 0.00000 0.00019 0.00049 -1.03891 D33 1.13784 0.00151 0.00000 0.02435 0.02345 1.16129 D34 -3.05475 0.00063 0.00000 0.01995 0.02046 -3.03429 D35 3.13036 0.00019 0.00000 -0.00670 -0.00685 3.12351 D36 -0.97559 0.00106 0.00000 0.01746 0.01611 -0.95948 D37 1.11500 0.00018 0.00000 0.01306 0.01313 1.12813 D38 1.05105 0.00222 0.00000 0.00367 0.00384 1.05489 D39 -3.05489 0.00309 0.00000 0.02783 0.02680 -3.02810 D40 -0.96430 0.00221 0.00000 0.02343 0.02381 -0.94049 D41 2.98529 -0.01033 0.00000 -0.08741 -0.08778 2.89751 D42 -1.25796 -0.01057 0.00000 -0.09417 -0.09437 -1.35233 D43 0.83499 -0.01349 0.00000 -0.09933 -0.10024 0.73475 D44 1.10341 0.00053 0.00000 -0.00372 -0.00385 1.09956 D45 -3.13984 0.00029 0.00000 -0.01047 -0.01043 3.13291 D46 -1.04689 -0.00263 0.00000 -0.01564 -0.01631 -1.06320 D47 -0.90539 0.00462 0.00000 0.04669 0.04664 -0.85875 D48 1.13455 0.00438 0.00000 0.03994 0.04005 1.17460 D49 -3.05568 0.00147 0.00000 0.03477 0.03418 -3.02151 D50 -0.00541 -0.00014 0.00000 -0.00115 -0.00108 -0.00649 D51 -2.01213 0.00482 0.00000 0.06048 0.06106 -1.95106 D52 2.01330 -0.00537 0.00000 -0.06212 -0.06247 1.95083 D53 2.01713 -0.00471 0.00000 -0.05911 -0.05929 1.95783 D54 0.01041 0.00026 0.00000 0.00252 0.00286 0.01326 D55 -2.24735 -0.00994 0.00000 -0.12008 -0.12068 -2.36802 D56 -0.01597 -0.00032 0.00000 -0.00370 -0.00382 -0.01980 D57 -2.02269 0.00465 0.00000 0.05792 0.05833 -1.96437 D58 2.00274 -0.00555 0.00000 -0.06468 -0.06521 1.93753 D59 -2.01793 0.00470 0.00000 0.05910 0.05941 -1.95852 D60 2.25854 0.00967 0.00000 0.12072 0.12155 2.38009 D61 0.00078 -0.00052 0.00000 -0.00187 -0.00198 -0.00120 D62 -1.91639 -0.00247 0.00000 -0.01556 -0.01554 -1.93193 D63 1.23626 -0.00238 0.00000 -0.02144 -0.02161 1.21465 D64 2.23056 0.00763 0.00000 0.11021 0.11259 2.34314 D65 -0.89998 0.00773 0.00000 0.10434 0.10652 -0.79346 D66 -0.03459 -0.00040 0.00000 -0.00802 -0.00830 -0.04289 D67 3.11805 -0.00030 0.00000 -0.01390 -0.01436 3.10369 D68 -2.33297 -0.00174 0.00000 -0.00591 -0.00681 -2.33978 D69 0.81967 -0.00165 0.00000 -0.01179 -0.01287 0.80680 D70 2.08408 -0.00032 0.00000 -0.00971 -0.00993 2.07415 D71 -1.05892 0.00073 0.00000 0.00144 0.00148 -1.05744 D72 0.03311 0.00127 0.00000 0.01117 0.01160 0.04472 D73 -3.10989 0.00232 0.00000 0.02233 0.02301 -3.08688 D74 -2.25677 -0.00853 0.00000 -0.11267 -0.11415 -2.37092 D75 0.88341 -0.00748 0.00000 -0.10151 -0.10274 0.78067 D76 -0.00745 -0.00067 0.00000 -0.00396 -0.00358 -0.01103 D77 2.13164 0.00193 0.00000 0.00837 0.00888 2.14052 D78 -2.08990 0.00208 0.00000 0.00175 0.00232 -2.08759 D79 -2.14583 -0.00275 0.00000 -0.01558 -0.01563 -2.16146 D80 -0.00674 -0.00014 0.00000 -0.00326 -0.00317 -0.00992 D81 2.05490 0.00001 0.00000 -0.00987 -0.00974 2.04516 D82 2.07683 -0.00274 0.00000 -0.00889 -0.00910 2.06773 D83 -2.06726 -0.00014 0.00000 0.00344 0.00336 -2.06390 D84 -0.00562 0.00001 0.00000 -0.00318 -0.00321 -0.00883 D85 0.05568 0.00115 0.00000 0.01490 0.01536 0.07104 D86 -3.09476 0.00108 0.00000 0.01965 0.02023 -3.07453 D87 -0.05508 -0.00146 0.00000 -0.01604 -0.01654 -0.07163 D88 3.08763 -0.00229 0.00000 -0.02487 -0.02552 3.06211 Item Value Threshold Converged? Maximum Force 0.027769 0.000450 NO RMS Force 0.006175 0.000300 NO Maximum Displacement 0.179513 0.001800 NO RMS Displacement 0.054989 0.001200 NO Predicted change in Energy=-3.563448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639199 -0.504658 -0.388169 2 6 0 -1.645198 -1.109660 0.380001 3 6 0 -1.645671 1.539220 0.375197 4 6 0 -2.633438 0.931437 -0.390635 5 1 0 -2.890366 -0.953878 -1.364856 6 1 0 -2.885703 1.381545 -1.367220 7 6 0 0.108035 -0.687059 -0.870628 8 1 0 -0.113324 -1.225660 -1.800373 9 6 0 0.124553 0.725185 -0.875909 10 1 0 -0.093602 1.280544 -1.795578 11 1 0 -1.537416 2.637471 0.327510 12 1 0 -1.554859 -2.209195 0.343756 13 6 0 -1.376037 0.978284 1.731174 14 1 0 -0.408166 1.386664 2.124425 15 1 0 -2.192051 1.333612 2.418877 16 6 0 -1.366885 -0.545723 1.733597 17 1 0 -0.389388 -0.937899 2.118860 18 1 0 -2.171081 -0.912989 2.428424 19 6 0 1.309105 -1.123939 -0.097318 20 6 0 1.326962 1.153299 -0.109426 21 8 0 2.044633 0.008489 0.292974 22 8 0 1.759655 -2.204965 0.242210 23 8 0 1.794628 2.225676 0.234475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394328 0.000000 3 C 2.397345 2.648884 0.000000 4 C 1.436109 2.395115 1.389813 0.000000 5 H 1.103993 2.149241 3.285207 2.137646 0.000000 6 H 2.139408 3.285991 2.144425 1.104515 2.335429 7 C 2.795234 2.194650 3.095785 3.219564 3.050551 8 H 2.982316 2.667232 3.837415 3.604359 2.824094 9 C 3.064104 2.841828 2.315515 2.807943 3.485406 10 H 3.412889 3.585201 2.681062 2.923441 3.605559 11 H 3.405744 3.749049 1.104604 2.151173 4.194325 12 H 2.148710 1.103835 3.749646 3.400916 2.505744 13 C 2.878596 2.501526 1.491987 2.466845 3.951183 14 H 3.855870 3.287081 2.148137 3.388892 4.880014 15 H 3.385068 3.228877 2.125426 2.872268 4.476258 16 C 2.474340 1.492550 2.503989 2.880715 3.476779 17 H 3.396254 2.151788 3.279440 3.850681 4.288522 18 H 2.884279 2.123975 3.241161 3.400408 3.861089 19 C 4.007145 2.992649 4.005794 4.455811 4.389890 20 C 4.307779 3.767527 3.036502 3.976565 4.878745 21 O 4.760837 3.856512 3.996028 4.817001 5.294221 22 O 4.757976 3.579344 5.062890 5.434774 5.076473 23 O 5.244162 4.793543 3.510938 4.655490 5.883587 6 7 8 9 10 6 H 0.000000 7 C 3.672628 0.000000 8 H 3.830304 1.097049 0.000000 9 C 3.119909 1.412351 2.171870 0.000000 10 H 2.826574 2.183495 2.506286 1.096268 0.000000 11 H 2.503465 3.898146 4.634621 2.804852 2.904024 12 H 4.194282 2.560633 2.764535 3.594245 4.346297 13 C 3.470124 3.427129 4.350132 3.018727 3.764835 14 H 4.281332 3.679285 4.723898 3.118229 3.934036 15 H 3.849413 4.493813 5.354723 4.073384 4.708284 16 C 3.954268 2.996223 3.810863 3.263299 4.172718 17 H 4.874850 3.040952 3.939468 3.463903 4.509080 18 H 4.492492 4.016112 4.713263 4.344210 5.193235 19 C 5.048418 1.493801 2.221273 2.329942 3.260860 20 C 4.402351 2.334979 3.254716 1.488814 2.208461 21 O 5.380497 2.363931 3.249925 2.359375 3.248418 22 O 6.085447 2.504056 2.939257 3.536881 4.442512 23 O 5.018315 3.542581 4.437636 2.504711 2.929130 11 12 13 14 15 11 H 0.000000 12 H 4.846725 0.000000 13 C 2.179270 3.480938 0.000000 14 H 2.463459 4.173235 1.121692 0.000000 15 H 2.549982 4.154952 1.124754 1.808801 0.000000 16 C 3.484090 2.175806 1.524037 2.192261 2.163888 17 H 4.160550 2.474977 2.189871 2.324645 2.915368 18 H 4.173863 2.530952 2.166833 2.913535 2.246720 19 C 4.736176 3.094288 3.869459 3.766734 4.962750 20 C 3.255510 4.451588 3.274851 2.838173 4.336852 21 O 4.443402 4.228126 3.835349 3.357053 4.921881 22 O 5.858937 3.316071 4.709846 4.598041 5.733707 23 O 3.358683 5.558695 3.721453 3.021284 4.632602 16 17 18 19 20 16 C 0.000000 17 H 1.121486 0.000000 18 H 1.124455 1.808558 0.000000 19 C 3.293556 2.798380 4.305295 0.000000 20 C 3.679705 3.504886 4.790254 2.277339 0.000000 21 O 3.744463 3.186529 4.814718 1.405604 1.409811 22 O 3.840908 3.121803 4.679681 1.219382 3.404234 23 O 4.463540 4.281243 5.512846 3.400844 1.219415 21 22 23 21 O 0.000000 22 O 2.232302 0.000000 23 O 2.232004 4.430786 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 -2.276365 -0.917105 -0.760764 2 6 0 -1.283659 -1.381239 0.101365 3 6 0 -1.604963 1.246904 0.022528 4 6 0 -2.444619 0.508491 -0.802884 5 1 0 -2.389126 -1.411245 -1.741535 6 1 0 -2.667538 0.906554 -1.808770 7 6 0 0.503242 -0.768385 -1.015722 8 1 0 0.426901 -1.346701 -1.944830 9 6 0 0.348753 0.634820 -1.059118 10 1 0 0.142078 1.142535 -2.008494 11 1 0 -1.627107 2.349096 -0.046978 12 1 0 -1.057946 -2.461749 0.103230 13 6 0 -1.382964 0.747804 1.410923 14 1 0 -0.507831 1.279246 1.869078 15 1 0 -2.290374 1.012181 2.020664 16 6 0 -1.189294 -0.763185 1.456655 17 1 0 -0.206890 -1.025033 1.929992 18 1 0 -1.997975 -1.214201 2.094634 19 6 0 1.679950 -1.040110 -0.136537 20 6 0 1.422454 1.221406 -0.210796 21 8 0 2.237704 0.181084 0.279777 22 8 0 2.228473 -2.051169 0.268154 23 8 0 1.726397 2.349198 0.139459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215382 0.7852428 0.6236945 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 462.8837303370 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=895364. SCF Done: E(RAM1) = -0.882043008284E-02 A.U. after 15 cycles Convg = 0.3275D-08 -V/T = 0.9998 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 0.038520577 0.028590456 -0.020884269 2 6 -0.027829845 -0.020712901 0.014037416 3 6 -0.027204702 0.009988646 0.015524933 4 6 0.037930380 -0.027827296 -0.022861036 5 1 -0.016419329 -0.007674861 0.007992662 6 1 -0.016162886 0.007135316 0.007735720 7 6 0.004912580 0.019732681 -0.005398088 8 1 -0.013320300 -0.008515991 0.008713835 9 6 0.010463073 -0.005044819 -0.009609459 10 1 -0.013037140 0.007067440 0.007750943 11 1 0.009969156 -0.001761047 -0.007351344 12 1 0.006924867 -0.000858051 -0.005139352 13 6 0.008528488 -0.003591068 -0.003477433 14 1 0.000607401 -0.001204845 0.000203355 15 1 0.000538645 0.001715483 0.000190072 16 6 0.007923712 0.004924214 -0.004311376 17 1 0.000519305 0.000827331 -0.000013584 18 1 0.000546900 -0.001302595 0.000306239 19 6 -0.007609670 -0.003355817 0.008156123 20 6 -0.007327747 0.001851492 0.008613355 21 8 -0.000643174 -0.000075138 0.002193047 22 8 0.000935542 -0.000427291 -0.001059089 23 8 0.001234168 0.000518661 -0.001312671 ------------------------------------------------------------------- Cartesian Forces: Max 0.038520577 RMS 0.012462008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017030167 RMS 0.004007917 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 --- -0.07520 0.00111 0.00150 0.00450 0.00627 Eigenvalues --- 0.00818 0.01124 0.01414 0.01646 0.01834 Eigenvalues --- 0.01952 0.02124 0.02411 0.02623 0.02723 Eigenvalues --- 0.02887 0.03252 0.03350 0.03494 0.03545 Eigenvalues --- 0.03631 0.03680 0.03880 0.04090 0.04338 Eigenvalues --- 0.05204 0.05365 0.06354 0.06911 0.07264 Eigenvalues --- 0.07423 0.07538 0.08211 0.09259 0.09617 Eigenvalues --- 0.12449 0.14467 0.15351 0.16140 0.18473 Eigenvalues --- 0.24214 0.24527 0.26547 0.26874 0.29213 Eigenvalues --- 0.29546 0.29642 0.31911 0.32167 0.32258 Eigenvalues --- 0.32413 0.32911 0.33064 0.33315 0.35579 Eigenvalues --- 0.37056 0.37288 0.38384 0.41116 0.45911 Eigenvalues --- 0.57040 1.18658 1.19433 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.61872 -0.56515 -0.23367 -0.15602 0.13016 D2 R7 D23 D24 R1 1 -0.11694 0.11538 0.11328 0.11310 0.11296 RFO step: Lambda0=1.629274916D-03 Lambda=-3.59049096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.06318850 RMS(Int)= 0.00253553 Iteration 2 RMS(Cart)= 0.00265806 RMS(Int)= 0.00166408 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00166407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 -0.00395 0.00000 -0.02398 -0.02278 2.61211 R2 2.71385 -0.00971 0.00000 -0.02236 -0.02098 2.69287 R3 2.08624 -0.00021 0.00000 -0.00450 -0.00450 2.08175 R4 4.14729 -0.01004 0.00000 0.04553 0.04541 4.19270 R5 2.08595 0.00062 0.00000 -0.00410 -0.00443 2.08151 R6 2.82051 -0.00066 0.00000 -0.00574 -0.00515 2.81536 R7 2.62637 -0.00218 0.00000 -0.01261 -0.01255 2.61382 R8 4.37569 -0.01703 0.00000 -0.04476 -0.04579 4.32990 R9 2.08740 -0.00046 0.00000 -0.00406 -0.00406 2.08333 R10 2.81945 -0.00030 0.00000 -0.00560 -0.00613 2.81332 R11 2.08723 -0.00024 0.00000 -0.00512 -0.00512 2.08211 R12 2.07312 -0.00052 0.00000 -0.00675 -0.00675 2.06637 R13 2.66896 -0.00173 0.00000 -0.02138 -0.02157 2.64739 R14 4.83890 -0.00156 0.00000 0.05231 0.05275 4.89164 R15 2.82288 -0.00058 0.00000 -0.00420 -0.00393 2.81894 R16 2.07165 -0.00033 0.00000 -0.00631 -0.00631 2.06534 R17 2.81345 -0.00065 0.00000 -0.00126 -0.00078 2.81267 R18 2.11969 0.00016 0.00000 0.00194 0.00194 2.12163 R19 2.12548 0.00027 0.00000 0.00222 0.00222 2.12769 R20 2.88001 -0.00103 0.00000 -0.00159 -0.00152 2.87849 R21 2.11930 0.00016 0.00000 0.00200 0.00200 2.12130 R22 2.12491 0.00022 0.00000 0.00231 0.00231 2.12722 R23 2.65621 0.00128 0.00000 0.00449 0.00341 2.65962 R24 2.30430 0.00043 0.00000 0.00015 0.00015 2.30445 R25 2.66416 0.00120 0.00000 0.00225 0.00129 2.66545 R26 2.30436 0.00056 0.00000 0.00021 0.00021 2.30458 A1 2.01749 0.00256 0.00000 0.02708 0.02685 2.04434 A2 2.06352 0.00326 0.00000 0.03251 0.02609 2.08961 A3 1.98919 0.00182 0.00000 0.04214 0.03626 2.02546 A4 1.74366 -0.00738 0.00000 -0.07146 -0.07017 1.67349 A5 2.06288 0.00197 0.00000 0.02898 0.02637 2.08925 A6 2.05853 0.00390 0.00000 0.03463 0.02830 2.08683 A7 1.87034 -0.00456 0.00000 -0.07376 -0.07271 1.79763 A8 1.97238 -0.00066 0.00000 0.02548 0.02299 1.99537 A9 1.66280 -0.00561 0.00000 -0.04713 -0.04535 1.61745 A10 2.07221 0.00267 0.00000 0.03028 0.02710 2.09930 A11 2.05424 0.00310 0.00000 0.03134 0.02717 2.08141 A12 1.82480 -0.00189 0.00000 -0.04032 -0.04026 1.78454 A13 1.79335 -0.00222 0.00000 -0.04379 -0.04289 1.75046 A14 1.97722 0.00035 0.00000 0.01996 0.01724 1.99446 A15 2.02552 0.00271 0.00000 0.02504 0.02350 2.04901 A16 1.99118 0.00164 0.00000 0.04398 0.03831 2.02949 A17 2.06159 0.00320 0.00000 0.03228 0.02666 2.08824 A18 1.80002 -0.00513 0.00000 -0.09069 -0.08994 1.71008 A19 1.77626 0.00260 0.00000 0.03014 0.03001 1.80627 A20 1.86607 -0.00442 0.00000 -0.07394 -0.07399 1.79207 A21 2.08301 0.00239 0.00000 0.05848 0.05672 2.13973 A22 1.54984 -0.00530 0.00000 -0.09541 -0.09370 1.45615 A23 2.04585 0.00277 0.00000 0.04385 0.03603 2.08188 A24 2.21901 0.00268 0.00000 0.02371 0.02351 2.24252 A25 1.85977 0.00044 0.00000 0.00561 0.00545 1.86522 A26 1.67376 -0.00423 0.00000 -0.06179 -0.06149 1.61228 A27 1.91832 -0.00020 0.00000 -0.00225 -0.00325 1.91507 A28 1.69415 -0.00394 0.00000 -0.07364 -0.07113 1.62303 A29 1.81128 -0.00387 0.00000 -0.06113 -0.06108 1.75021 A30 2.10292 0.00266 0.00000 0.05522 0.05252 2.15543 A31 1.87031 0.00110 0.00000 0.00380 0.00291 1.87322 A32 2.03414 0.00228 0.00000 0.04532 0.03904 2.07318 A33 1.91525 0.00017 0.00000 -0.00244 -0.00184 1.91341 A34 1.88157 -0.00033 0.00000 -0.00672 -0.00661 1.87496 A35 1.95896 0.00029 0.00000 0.01716 0.01592 1.97488 A36 1.87197 -0.00011 0.00000 -0.00203 -0.00224 1.86973 A37 1.93727 0.00105 0.00000 -0.00246 -0.00191 1.93537 A38 1.89578 -0.00115 0.00000 -0.00454 -0.00439 1.89139 A39 1.95548 0.00028 0.00000 0.01765 0.01759 1.97307 A40 1.91979 0.00046 0.00000 -0.00288 -0.00316 1.91662 A41 1.87930 -0.00065 0.00000 -0.00632 -0.00603 1.87326 A42 1.93421 0.00097 0.00000 -0.00330 -0.00284 1.93137 A43 1.90001 -0.00105 0.00000 -0.00408 -0.00454 1.89547 A44 1.87221 -0.00009 0.00000 -0.00203 -0.00207 1.87014 A45 1.90589 -0.00064 0.00000 -0.00432 -0.00361 1.90229 A46 2.34690 0.00036 0.00000 0.00478 0.00441 2.35131 A47 2.03038 0.00028 0.00000 -0.00043 -0.00081 2.02958 A48 1.90136 -0.00100 0.00000 -0.00390 -0.00289 1.89846 A49 2.35719 0.00063 0.00000 0.00276 0.00223 2.35942 A50 2.02460 0.00037 0.00000 0.00104 0.00050 2.02510 A51 1.88450 0.00004 0.00000 -0.00193 -0.00268 1.88182 D1 -1.26077 0.00046 0.00000 0.01705 0.01579 -1.24498 D2 -3.05100 -0.00052 0.00000 0.04164 0.04148 -3.00951 D3 0.75641 -0.00830 0.00000 -0.10524 -0.10655 0.64985 D4 1.18648 0.01190 0.00000 0.17638 0.17622 1.36271 D5 -0.60374 0.01092 0.00000 0.20096 0.20191 -0.40183 D6 -3.07952 0.00314 0.00000 0.05409 0.05387 -3.02564 D7 -0.00526 0.00005 0.00000 -0.00084 -0.00143 -0.00669 D8 2.48162 0.01169 0.00000 0.15142 0.15285 2.63447 D9 -2.48195 -0.01146 0.00000 -0.14985 -0.15205 -2.63400 D10 0.00493 0.00018 0.00000 0.00242 0.00223 0.00716 D11 -1.09806 -0.00276 0.00000 -0.05732 -0.05248 -1.15053 D12 1.07040 -0.00113 0.00000 -0.01712 -0.01526 1.05514 D13 3.01767 -0.00110 0.00000 -0.02406 -0.02363 2.99405 D14 3.02980 -0.00168 0.00000 -0.03106 -0.02994 2.99986 D15 -1.08493 -0.00004 0.00000 0.00914 0.00727 -1.07765 D16 0.86235 -0.00002 0.00000 0.00220 -0.00109 0.86126 D17 -0.72129 0.00901 0.00000 0.10701 0.10792 -0.61337 D18 -2.88095 0.00723 0.00000 0.10087 0.10137 -2.77958 D19 1.36744 0.00746 0.00000 0.10842 0.10889 1.47633 D20 1.22594 -0.00130 0.00000 -0.01499 -0.01387 1.21207 D21 -0.93371 -0.00308 0.00000 -0.02112 -0.02043 -0.95414 D22 -2.96851 -0.00285 0.00000 -0.01357 -0.01291 -2.98142 D23 3.05317 0.00077 0.00000 -0.03361 -0.03363 3.01955 D24 0.89352 -0.00101 0.00000 -0.03975 -0.04018 0.85334 D25 -1.14128 -0.00078 0.00000 -0.03219 -0.03266 -1.17394 D26 1.12229 0.00332 0.00000 0.03481 0.03570 1.15798 D27 -1.33735 -0.00820 0.00000 -0.12818 -0.12841 -1.46576 D28 3.03825 -0.00157 0.00000 -0.03276 -0.03279 3.00546 D29 0.57861 -0.01310 0.00000 -0.19575 -0.19689 0.38172 D30 -0.75194 0.00833 0.00000 0.10468 0.10580 -0.64613 D31 3.07161 -0.00319 0.00000 -0.05831 -0.05830 3.01331 D32 -1.03891 0.00026 0.00000 0.00220 0.00254 -1.03638 D33 1.16129 0.00109 0.00000 0.02470 0.02396 1.18525 D34 -3.03429 0.00105 0.00000 0.02988 0.03019 -3.00410 D35 3.12351 -0.00006 0.00000 -0.00232 -0.00219 3.12132 D36 -0.95948 0.00077 0.00000 0.02018 0.01923 -0.94025 D37 1.12813 0.00073 0.00000 0.02537 0.02546 1.15359 D38 1.05489 0.00123 0.00000 0.00998 0.00976 1.06465 D39 -3.02810 0.00207 0.00000 0.03248 0.03118 -2.99691 D40 -0.94049 0.00202 0.00000 0.03766 0.03741 -0.90308 D41 2.89751 -0.00715 0.00000 -0.09484 -0.09499 2.80251 D42 -1.35233 -0.00737 0.00000 -0.10234 -0.10230 -1.45463 D43 0.73475 -0.00884 0.00000 -0.10202 -0.10253 0.63222 D44 1.09956 -0.00030 0.00000 -0.02426 -0.02456 1.07500 D45 3.13291 -0.00052 0.00000 -0.03176 -0.03187 3.10105 D46 -1.06320 -0.00199 0.00000 -0.03143 -0.03209 -1.09529 D47 -0.85875 0.00300 0.00000 0.03881 0.03891 -0.81984 D48 1.17460 0.00278 0.00000 0.03131 0.03160 1.20620 D49 -3.02151 0.00131 0.00000 0.03164 0.03137 -2.99013 D50 -0.00649 0.00003 0.00000 0.00112 0.00106 -0.00543 D51 -1.95106 0.00372 0.00000 0.06551 0.06616 -1.88490 D52 1.95083 -0.00402 0.00000 -0.06935 -0.06980 1.88103 D53 1.95783 -0.00341 0.00000 -0.06314 -0.06368 1.89415 D54 0.01326 0.00028 0.00000 0.00125 0.00141 0.01468 D55 -2.36802 -0.00746 0.00000 -0.13361 -0.13454 -2.50257 D56 -0.01980 -0.00017 0.00000 0.00169 0.00162 -0.01818 D57 -1.96437 0.00352 0.00000 0.06609 0.06671 -1.89766 D58 1.93753 -0.00422 0.00000 -0.06877 -0.06925 1.86828 D59 -1.95852 0.00368 0.00000 0.06823 0.06857 -1.88996 D60 2.38009 0.00738 0.00000 0.13262 0.13366 2.51375 D61 -0.00120 -0.00037 0.00000 -0.00223 -0.00229 -0.00349 D62 -1.93193 -0.00147 0.00000 -0.00920 -0.00922 -1.94115 D63 1.21465 -0.00163 0.00000 -0.01939 -0.01951 1.19513 D64 2.34314 0.00656 0.00000 0.13262 0.13460 2.47774 D65 -0.79346 0.00640 0.00000 0.12243 0.12430 -0.66916 D66 -0.04289 -0.00019 0.00000 -0.00353 -0.00373 -0.04662 D67 3.10369 -0.00035 0.00000 -0.01372 -0.01403 3.08966 D68 -2.33978 -0.00130 0.00000 -0.00206 -0.00308 -2.34286 D69 0.80680 -0.00145 0.00000 -0.01225 -0.01338 0.79342 D70 2.07415 -0.00076 0.00000 -0.02204 -0.02206 2.05209 D71 -1.05744 0.00011 0.00000 -0.00888 -0.00872 -1.06616 D72 0.04472 0.00080 0.00000 0.00733 0.00763 0.05235 D73 -3.08688 0.00167 0.00000 0.02050 0.02098 -3.06590 D74 -2.37092 -0.00681 0.00000 -0.12730 -0.12851 -2.49943 D75 0.78067 -0.00593 0.00000 -0.11413 -0.11517 0.66550 D76 -0.01103 -0.00046 0.00000 -0.00477 -0.00426 -0.01529 D77 2.14052 0.00104 0.00000 0.00179 0.00231 2.14283 D78 -2.08759 0.00086 0.00000 -0.00512 -0.00460 -2.09219 D79 -2.16146 -0.00168 0.00000 -0.01224 -0.01210 -2.17357 D80 -0.00992 -0.00017 0.00000 -0.00568 -0.00554 -0.01545 D81 2.04516 -0.00035 0.00000 -0.01259 -0.01244 2.03272 D82 2.06773 -0.00145 0.00000 -0.00557 -0.00562 2.06211 D83 -2.06390 0.00006 0.00000 0.00099 0.00094 -2.06296 D84 -0.00883 -0.00012 0.00000 -0.00592 -0.00597 -0.01479 D85 0.07104 0.00068 0.00000 0.00796 0.00830 0.07933 D86 -3.07453 0.00081 0.00000 0.01609 0.01648 -3.05805 D87 -0.07163 -0.00089 0.00000 -0.00934 -0.00972 -0.08135 D88 3.06211 -0.00158 0.00000 -0.01967 -0.02017 3.04194 Item Value Threshold Converged? Maximum Force 0.017030 0.000450 NO RMS Force 0.004008 0.000300 NO Maximum Displacement 0.212425 0.001800 NO RMS Displacement 0.063950 0.001200 NO Predicted change in Energy=-2.576880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593820 -0.510036 -0.431426 2 6 0 -1.665991 -1.146689 0.371370 3 6 0 -1.633354 1.544970 0.351135 4 6 0 -2.572846 0.914755 -0.444700 5 1 0 -2.942036 -0.997377 -1.355978 6 1 0 -2.912772 1.399028 -1.374166 7 6 0 0.095555 -0.659305 -0.886387 8 1 0 -0.178600 -1.247877 -1.766224 9 6 0 0.115812 0.741477 -0.891766 10 1 0 -0.151050 1.345243 -1.762826 11 1 0 -1.487878 2.635589 0.281923 12 1 0 -1.559905 -2.241857 0.320074 13 6 0 -1.301726 0.966540 1.682225 14 1 0 -0.311383 1.364685 2.030356 15 1 0 -2.079641 1.329379 2.410860 16 6 0 -1.308434 -0.556648 1.691817 17 1 0 -0.314945 -0.954953 2.030103 18 1 0 -2.077376 -0.907682 2.435219 19 6 0 1.237809 -1.105493 -0.037034 20 6 0 1.262412 1.171490 -0.045753 21 8 0 1.954126 0.025166 0.398054 22 8 0 1.654153 -2.187270 0.341787 23 8 0 1.697074 2.242668 0.342703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382272 0.000000 3 C 2.399572 2.691932 0.000000 4 C 1.425007 2.395392 1.383174 0.000000 5 H 1.101613 2.152746 3.330227 2.150111 0.000000 6 H 2.152909 3.328969 2.152876 1.101807 2.396653 7 C 2.731668 2.218680 3.062582 3.129395 3.092211 8 H 2.856463 2.606123 3.794669 3.486519 2.804930 9 C 3.019984 2.887128 2.291285 2.731076 3.548174 10 H 3.343921 3.613802 2.589585 2.790676 3.666469 11 H 3.409828 3.787525 1.102453 2.160187 4.242138 12 H 2.152425 1.101489 3.787666 3.402223 2.503630 13 C 2.883973 2.513318 1.488744 2.478353 3.972186 14 H 3.845058 3.300636 2.144736 3.382684 4.895603 15 H 3.424385 3.234430 2.118518 2.927351 4.510719 16 C 2.482448 1.489823 2.513920 2.885908 3.485964 17 H 3.383836 2.147902 3.287362 3.836479 4.285901 18 H 2.939811 2.117979 3.249010 3.443936 3.889583 19 C 3.897626 2.932668 3.926729 4.332283 4.384336 20 C 4.224547 3.758123 2.946603 3.864489 4.908977 21 O 4.653846 3.805154 3.896410 4.689891 5.300436 22 O 4.632088 3.479517 4.973670 5.301757 5.042142 23 O 5.156396 4.774805 3.402734 4.540437 5.908024 6 7 8 9 10 6 H 0.000000 7 C 3.677594 0.000000 8 H 3.825640 1.093477 0.000000 9 C 3.136464 1.400938 2.192917 0.000000 10 H 2.789455 2.201629 2.593269 1.092930 0.000000 11 H 2.510386 3.837777 4.581531 2.745365 2.762807 12 H 4.237540 2.588545 2.692329 3.629995 4.380711 13 C 3.481959 3.345673 4.249336 2.947117 3.651828 14 H 4.284761 3.573447 4.610546 3.018225 3.796619 15 H 3.876258 4.422462 5.263481 4.009112 4.597757 16 C 3.974773 2.937491 3.703021 3.223120 4.109900 17 H 4.886613 2.960039 3.810051 3.405987 4.438928 18 H 4.531028 3.976982 4.623116 4.312613 5.139065 19 C 5.028704 1.491719 2.239773 2.323949 3.303542 20 C 4.387325 2.328096 3.299981 1.488402 2.230786 21 O 5.358634 2.360630 3.294428 2.357145 3.292989 22 O 6.054984 2.504459 2.947058 3.530680 4.490746 23 O 4.990997 3.535105 4.488834 2.505569 2.941800 11 12 13 14 15 11 H 0.000000 12 H 4.878126 0.000000 13 C 2.186600 3.495128 0.000000 14 H 2.460966 4.182226 1.122717 0.000000 15 H 2.566854 4.170760 1.125927 1.809079 0.000000 16 C 3.494334 2.187429 1.523233 2.190945 2.160759 17 H 4.162199 2.475933 2.187897 2.319642 2.911581 18 H 4.187954 2.553750 2.163641 2.906252 2.237195 19 C 4.639697 3.040732 3.701136 3.574336 4.788137 20 C 3.132899 4.444124 3.098825 2.612352 4.150807 21 O 4.321480 4.182569 3.624341 3.096974 4.692934 22 O 5.756379 3.214594 4.525539 4.396701 5.530741 23 O 3.209673 5.542507 3.523580 2.766392 4.401698 16 17 18 19 20 16 C 0.000000 17 H 1.122544 0.000000 18 H 1.125675 1.809010 0.000000 19 C 3.126261 2.589742 4.140243 0.000000 20 C 3.551740 3.364372 4.651061 2.277132 0.000000 21 O 3.557615 2.961908 4.612293 1.407409 1.410494 22 O 3.641212 2.871647 4.465882 1.219463 3.403662 23 O 4.323118 4.137671 5.343201 3.400780 1.219529 21 22 23 21 O 0.000000 22 O 2.233387 0.000000 23 O 2.233037 4.430145 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 -2.258821 -0.890855 -0.698295 2 6 0 -1.292761 -1.405225 0.145995 3 6 0 -1.553545 1.272755 0.062839 4 6 0 -2.393108 0.527049 -0.744766 5 1 0 -2.522484 -1.432262 -1.620743 6 1 0 -2.754451 0.951984 -1.694945 7 6 0 0.443753 -0.753076 -1.071280 8 1 0 0.263316 -1.386034 -1.944492 9 6 0 0.311126 0.641052 -1.109313 10 1 0 0.007491 1.193948 -2.001841 11 1 0 -1.525895 2.371113 -0.027983 12 1 0 -1.066189 -2.482932 0.123809 13 6 0 -1.202807 0.761539 1.416352 14 1 0 -0.273297 1.273075 1.783553 15 1 0 -2.038225 1.051531 2.113269 16 6 0 -1.043488 -0.752655 1.461894 17 1 0 -0.023595 -1.032439 1.838251 18 1 0 -1.792524 -1.170780 2.190771 19 6 0 1.600591 -1.053671 -0.178759 20 6 0 1.376734 1.211581 -0.240799 21 8 0 2.175145 0.157468 0.249994 22 8 0 2.120414 -2.075214 0.237563 23 8 0 1.679417 2.331724 0.134586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2154681 0.8323511 0.6516134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 466.5605078837 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=895364. SCF Done: E(RAM1) = -0.347817137634E-01 A.U. after 15 cycles Convg = 0.4384D-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 0.024410591 0.013361831 -0.015322480 2 6 -0.020967112 -0.011850710 0.012453961 3 6 -0.022213779 0.004872487 0.010517952 4 6 0.025924339 -0.011279543 -0.013828166 5 1 -0.011376609 -0.004487118 0.006095046 6 1 -0.010719291 0.004341454 0.005806996 7 6 0.009054276 0.013719119 -0.007503617 8 1 -0.009678997 -0.005615005 0.006599659 9 6 0.012156385 -0.004302946 -0.009880960 10 1 -0.009151930 0.004528968 0.005553404 11 1 0.006027394 -0.001040263 -0.005183892 12 1 0.004623830 -0.001188018 -0.003379903 13 6 0.003998978 -0.002164561 -0.001701170 14 1 0.000588892 -0.001132904 0.000176672 15 1 0.000843069 0.001505482 0.000309485 16 6 0.003740544 0.002409639 -0.002425202 17 1 0.000505307 0.000708272 0.000021218 18 1 0.000859762 -0.001120499 0.000409130 19 6 -0.004938900 -0.002310743 0.005274438 20 6 -0.004753381 0.000777290 0.006255410 21 8 -0.001224733 0.000151057 0.002393975 22 8 0.000959250 -0.000509490 -0.001059098 23 8 0.001332115 0.000626199 -0.001582857 ------------------------------------------------------------------- Cartesian Forces: Max 0.025924339 RMS 0.008427603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008466919 RMS 0.002302855 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 --- -0.07536 0.00111 0.00150 0.00431 0.00630 Eigenvalues --- 0.00825 0.01117 0.01477 0.01633 0.01811 Eigenvalues --- 0.01924 0.02103 0.02387 0.02613 0.02689 Eigenvalues --- 0.02884 0.03205 0.03296 0.03440 0.03497 Eigenvalues --- 0.03608 0.03625 0.03822 0.03995 0.04235 Eigenvalues --- 0.05020 0.05277 0.06202 0.06740 0.07184 Eigenvalues --- 0.07264 0.07443 0.07995 0.09096 0.09556 Eigenvalues --- 0.12298 0.14391 0.15251 0.15953 0.18425 Eigenvalues --- 0.24120 0.24455 0.26410 0.26789 0.29173 Eigenvalues --- 0.29529 0.29610 0.31891 0.32167 0.32257 Eigenvalues --- 0.32403 0.32890 0.33059 0.33304 0.35549 Eigenvalues --- 0.37040 0.37240 0.38319 0.41098 0.45828 Eigenvalues --- 0.56995 1.18658 1.19421 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.61882 -0.56088 -0.23523 -0.15664 0.13143 R7 D2 D24 D23 R1 1 0.11780 -0.11703 0.11402 0.11274 0.11248 RFO step: Lambda0=8.712323564D-09 Lambda=-1.88836936D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05984242 RMS(Int)= 0.00233438 Iteration 2 RMS(Cart)= 0.00219015 RMS(Int)= 0.00135850 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00135850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61211 -0.00079 0.00000 0.00891 0.00984 2.62196 R2 2.69287 -0.00256 0.00000 -0.03276 -0.03172 2.66115 R3 2.08175 0.00047 0.00000 -0.00399 -0.00399 2.07775 R4 4.19270 -0.00235 0.00000 -0.04770 -0.04728 4.14542 R5 2.08151 0.00037 0.00000 0.00097 0.00094 2.08246 R6 2.81536 -0.00010 0.00000 -0.00218 -0.00203 2.81333 R7 2.61382 -0.00342 0.00000 -0.01255 -0.01249 2.60133 R8 4.32990 -0.00539 0.00000 -0.07437 -0.07512 4.25478 R9 2.08333 0.00009 0.00000 -0.00057 -0.00057 2.08277 R10 2.81332 0.00077 0.00000 0.00058 0.00024 2.81356 R11 2.08211 0.00032 0.00000 -0.00364 -0.00364 2.07847 R12 2.06637 0.00014 0.00000 -0.00255 -0.00255 2.06382 R13 2.64739 -0.00099 0.00000 -0.00052 -0.00053 2.64686 R14 4.89164 0.00066 0.00000 0.00999 0.00987 4.90151 R15 2.81894 0.00018 0.00000 -0.00062 -0.00057 2.81837 R16 2.06534 0.00031 0.00000 -0.00218 -0.00218 2.06316 R17 2.81267 0.00032 0.00000 0.00083 0.00124 2.81392 R18 2.12163 0.00017 0.00000 0.00244 0.00244 2.12407 R19 2.12769 0.00010 0.00000 0.00074 0.00074 2.12843 R20 2.87849 -0.00051 0.00000 -0.00249 -0.00273 2.87576 R21 2.12130 0.00020 0.00000 0.00277 0.00277 2.12407 R22 2.12722 0.00003 0.00000 0.00058 0.00058 2.12780 R23 2.65962 0.00093 0.00000 0.00176 0.00101 2.66063 R24 2.30445 0.00045 0.00000 0.00047 0.00047 2.30492 R25 2.66545 0.00070 0.00000 0.00135 0.00081 2.66626 R26 2.30458 0.00052 0.00000 0.00056 0.00056 2.30513 A1 2.04434 0.00087 0.00000 0.02165 0.02116 2.06550 A2 2.08961 0.00141 0.00000 0.00919 0.00202 2.09163 A3 2.02546 0.00123 0.00000 0.05038 0.04460 2.07006 A4 1.67349 -0.00386 0.00000 -0.05498 -0.05439 1.61910 A5 2.08925 0.00113 0.00000 0.01103 0.01022 2.09947 A6 2.08683 0.00149 0.00000 0.01471 0.01170 2.09853 A7 1.79763 -0.00240 0.00000 -0.05733 -0.05711 1.74052 A8 1.99537 -0.00017 0.00000 0.01603 0.01560 2.01098 A9 1.61745 -0.00239 0.00000 -0.02632 -0.02519 1.59227 A10 2.09930 0.00073 0.00000 0.01022 0.00810 2.10741 A11 2.08141 0.00154 0.00000 0.02245 0.02064 2.10205 A12 1.78454 -0.00143 0.00000 -0.03642 -0.03648 1.74805 A13 1.75046 -0.00145 0.00000 -0.03604 -0.03575 1.71471 A14 1.99446 0.00033 0.00000 0.01554 0.01373 2.00819 A15 2.04901 0.00144 0.00000 0.01596 0.01473 2.06375 A16 2.02949 0.00090 0.00000 0.04364 0.03793 2.06742 A17 2.08824 0.00113 0.00000 0.01777 0.01181 2.10005 A18 1.71008 -0.00350 0.00000 -0.09021 -0.09023 1.61985 A19 1.80627 0.00163 0.00000 0.04710 0.04725 1.85353 A20 1.79207 -0.00281 0.00000 -0.06345 -0.06359 1.72849 A21 2.13973 0.00161 0.00000 0.04661 0.04603 2.18576 A22 1.45615 -0.00352 0.00000 -0.09592 -0.09497 1.36117 A23 2.08188 0.00112 0.00000 0.02207 0.01576 2.09764 A24 2.24252 0.00157 0.00000 0.04482 0.04477 2.28729 A25 1.86522 0.00040 0.00000 0.00305 0.00331 1.86853 A26 1.61228 -0.00261 0.00000 -0.05407 -0.05350 1.55878 A27 1.91507 -0.00059 0.00000 -0.02513 -0.02556 1.88951 A28 1.62303 -0.00242 0.00000 -0.04829 -0.04658 1.57644 A29 1.75021 -0.00200 0.00000 -0.03182 -0.03218 1.71802 A30 2.15543 0.00172 0.00000 0.03746 0.03516 2.19059 A31 1.87322 0.00044 0.00000 -0.00136 -0.00234 1.87088 A32 2.07318 0.00100 0.00000 0.03135 0.02831 2.10149 A33 1.91341 0.00026 0.00000 0.00007 0.00031 1.91372 A34 1.87496 -0.00029 0.00000 -0.00388 -0.00371 1.87125 A35 1.97488 0.00038 0.00000 0.01151 0.01078 1.98565 A36 1.86973 -0.00017 0.00000 -0.00501 -0.00512 1.86461 A37 1.93537 0.00008 0.00000 -0.00762 -0.00738 1.92798 A38 1.89139 -0.00032 0.00000 0.00422 0.00439 1.89578 A39 1.97307 0.00005 0.00000 0.01013 0.00993 1.98301 A40 1.91662 0.00033 0.00000 -0.00104 -0.00095 1.91568 A41 1.87326 -0.00020 0.00000 -0.00089 -0.00089 1.87238 A42 1.93137 0.00031 0.00000 -0.00609 -0.00611 1.92526 A43 1.89547 -0.00030 0.00000 0.00254 0.00264 1.89811 A44 1.87014 -0.00023 0.00000 -0.00525 -0.00528 1.86486 A45 1.90229 -0.00045 0.00000 -0.00181 -0.00155 1.90073 A46 2.35131 0.00017 0.00000 0.00150 0.00137 2.35268 A47 2.02958 0.00028 0.00000 0.00029 0.00015 2.02973 A48 1.89846 -0.00048 0.00000 0.00029 0.00110 1.89956 A49 2.35942 0.00014 0.00000 -0.00049 -0.00089 2.35853 A50 2.02510 0.00033 0.00000 0.00014 -0.00027 2.02482 A51 1.88182 0.00006 0.00000 0.00102 0.00056 1.88238 D1 -1.24498 0.00014 0.00000 0.01768 0.01703 -1.22795 D2 -3.00951 0.00050 0.00000 0.01353 0.01311 -2.99641 D3 0.64985 -0.00471 0.00000 -0.08083 -0.08118 0.56868 D4 1.36271 0.00749 0.00000 0.19395 0.19301 1.55571 D5 -0.40183 0.00784 0.00000 0.18979 0.18908 -0.21275 D6 -3.02564 0.00264 0.00000 0.09543 0.09480 -2.93085 D7 -0.00669 0.00000 0.00000 -0.00297 -0.00314 -0.00982 D8 2.63447 0.00720 0.00000 0.15558 0.15801 2.79249 D9 -2.63400 -0.00713 0.00000 -0.16048 -0.16396 -2.79797 D10 0.00716 0.00007 0.00000 -0.00192 -0.00281 0.00434 D11 -1.15053 -0.00147 0.00000 -0.04295 -0.03883 -1.18936 D12 1.05514 -0.00055 0.00000 -0.01197 -0.01035 1.04479 D13 2.99405 -0.00054 0.00000 -0.01478 -0.01499 2.97906 D14 2.99986 -0.00110 0.00000 -0.02467 -0.02344 2.97642 D15 -1.07765 -0.00019 0.00000 0.00630 0.00504 -1.07262 D16 0.86126 -0.00018 0.00000 0.00349 0.00039 0.86165 D17 -0.61337 0.00509 0.00000 0.08440 0.08412 -0.52925 D18 -2.77958 0.00441 0.00000 0.08581 0.08562 -2.69396 D19 1.47633 0.00462 0.00000 0.09307 0.09286 1.56919 D20 1.21207 -0.00056 0.00000 -0.01365 -0.01329 1.19878 D21 -0.95414 -0.00124 0.00000 -0.01225 -0.01178 -0.96592 D22 -2.98142 -0.00104 0.00000 -0.00499 -0.00455 -2.98596 D23 3.01955 -0.00019 0.00000 -0.00373 -0.00415 3.01539 D24 0.85334 -0.00087 0.00000 -0.00232 -0.00265 0.85069 D25 -1.17394 -0.00066 0.00000 0.00494 0.00459 -1.16935 D26 1.15798 0.00192 0.00000 0.02877 0.02894 1.18692 D27 -1.46576 -0.00546 0.00000 -0.14292 -0.14308 -1.60884 D28 3.00546 -0.00108 0.00000 -0.02825 -0.02799 2.97747 D29 0.38172 -0.00847 0.00000 -0.19994 -0.20000 0.18171 D30 -0.64613 0.00473 0.00000 0.08198 0.08228 -0.56385 D31 3.01331 -0.00266 0.00000 -0.08971 -0.08974 2.92358 D32 -1.03638 -0.00016 0.00000 0.00381 0.00362 -1.03276 D33 1.18525 0.00036 0.00000 0.01338 0.01333 1.19858 D34 -3.00410 0.00048 0.00000 0.02884 0.02840 -2.97570 D35 3.12132 0.00003 0.00000 0.00756 0.00756 3.12888 D36 -0.94025 0.00056 0.00000 0.01712 0.01727 -0.92297 D37 1.15359 0.00067 0.00000 0.03259 0.03234 1.18593 D38 1.06465 0.00062 0.00000 0.01486 0.01456 1.07921 D39 -2.99691 0.00115 0.00000 0.02442 0.02427 -2.97264 D40 -0.90308 0.00127 0.00000 0.03989 0.03934 -0.86374 D41 2.80251 -0.00399 0.00000 -0.07886 -0.07897 2.72355 D42 -1.45463 -0.00422 0.00000 -0.08690 -0.08689 -1.54152 D43 0.63222 -0.00457 0.00000 -0.07730 -0.07737 0.55485 D44 1.07500 -0.00073 0.00000 -0.03249 -0.03279 1.04221 D45 3.10105 -0.00096 0.00000 -0.04053 -0.04072 3.06032 D46 -1.09529 -0.00131 0.00000 -0.03093 -0.03120 -1.12649 D47 -0.81984 0.00157 0.00000 0.02338 0.02362 -0.79622 D48 1.20620 0.00135 0.00000 0.01535 0.01569 1.22189 D49 -2.99013 0.00099 0.00000 0.02495 0.02521 -2.96492 D50 -0.00543 -0.00018 0.00000 -0.00515 -0.00532 -0.01075 D51 -1.88490 0.00252 0.00000 0.05766 0.05814 -1.82676 D52 1.88103 -0.00253 0.00000 -0.05366 -0.05402 1.82701 D53 1.89415 -0.00266 0.00000 -0.06272 -0.06309 1.83106 D54 0.01468 0.00005 0.00000 0.00009 0.00037 0.01505 D55 -2.50257 -0.00501 0.00000 -0.11122 -0.11180 -2.61436 D56 -0.01818 -0.00026 0.00000 -0.00237 -0.00253 -0.02071 D57 -1.89766 0.00244 0.00000 0.06044 0.06093 -1.83672 D58 1.86828 -0.00262 0.00000 -0.05087 -0.05124 1.81705 D59 -1.88996 0.00213 0.00000 0.04503 0.04518 -1.84477 D60 2.51375 0.00484 0.00000 0.10784 0.10864 2.62240 D61 -0.00349 -0.00022 0.00000 -0.00348 -0.00352 -0.00702 D62 -1.94115 -0.00080 0.00000 -0.01682 -0.01687 -1.95802 D63 1.19513 -0.00098 0.00000 -0.02216 -0.02218 1.17295 D64 2.47774 0.00484 0.00000 0.12542 0.12613 2.60388 D65 -0.66916 0.00466 0.00000 0.12007 0.12082 -0.54834 D66 -0.04662 0.00001 0.00000 0.01087 0.01087 -0.03575 D67 3.08966 -0.00017 0.00000 0.00553 0.00556 3.09522 D68 -2.34286 -0.00068 0.00000 -0.01525 -0.01601 -2.35887 D69 0.79342 -0.00086 0.00000 -0.02059 -0.02132 0.77210 D70 2.05209 -0.00099 0.00000 -0.04665 -0.04671 2.00538 D71 -1.06616 -0.00052 0.00000 -0.04307 -0.04305 -1.10922 D72 0.05235 0.00037 0.00000 -0.00493 -0.00484 0.04751 D73 -3.06590 0.00083 0.00000 -0.00135 -0.00118 -3.06709 D74 -2.49943 -0.00473 0.00000 -0.11340 -0.11379 -2.61323 D75 0.66550 -0.00426 0.00000 -0.10982 -0.11013 0.55537 D76 -0.01529 -0.00014 0.00000 -0.00087 -0.00087 -0.01616 D77 2.14283 0.00055 0.00000 0.00058 0.00051 2.14334 D78 -2.09219 0.00027 0.00000 -0.00776 -0.00780 -2.09999 D79 -2.17357 -0.00084 0.00000 -0.00367 -0.00358 -2.17715 D80 -0.01545 -0.00014 0.00000 -0.00222 -0.00220 -0.01765 D81 2.03272 -0.00042 0.00000 -0.01056 -0.01051 2.02221 D82 2.06211 -0.00048 0.00000 0.00422 0.00421 2.06632 D83 -2.06296 0.00021 0.00000 0.00568 0.00559 -2.05737 D84 -0.01479 -0.00006 0.00000 -0.00267 -0.00272 -0.01751 D85 0.07933 0.00022 0.00000 -0.01396 -0.01391 0.06542 D86 -3.05805 0.00036 0.00000 -0.00974 -0.00971 -3.06776 D87 -0.08135 -0.00035 0.00000 0.01167 0.01158 -0.06976 D88 3.04194 -0.00071 0.00000 0.00886 0.00870 3.05064 Item Value Threshold Converged? Maximum Force 0.008467 0.000450 NO RMS Force 0.002303 0.000300 NO Maximum Displacement 0.210943 0.001800 NO RMS Displacement 0.060278 0.001200 NO Predicted change in Energy=-1.362507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547840 -0.510630 -0.481559 2 6 0 -1.660023 -1.176697 0.351048 3 6 0 -1.620968 1.541278 0.320507 4 6 0 -2.520187 0.897212 -0.498952 5 1 0 -3.000695 -1.038811 -1.332939 6 1 0 -2.956928 1.419311 -1.362900 7 6 0 0.071180 -0.627756 -0.879296 8 1 0 -0.251899 -1.258070 -1.710600 9 6 0 0.111369 0.772242 -0.894810 10 1 0 -0.186821 1.405998 -1.732313 11 1 0 -1.454428 2.627082 0.230863 12 1 0 -1.557451 -2.272284 0.291486 13 6 0 -1.239680 0.951012 1.633117 14 1 0 -0.232260 1.340459 1.944299 15 1 0 -1.982308 1.322611 2.394044 16 6 0 -1.249503 -0.570677 1.647423 17 1 0 -0.240718 -0.964519 1.948486 18 1 0 -1.982495 -0.920645 2.427221 19 6 0 1.160125 -1.086657 0.030614 20 6 0 1.216600 1.190932 0.010984 21 8 0 1.861577 0.037783 0.505911 22 8 0 1.542526 -2.172315 0.434109 23 8 0 1.646013 2.258944 0.414624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387479 0.000000 3 C 2.390131 2.718427 0.000000 4 C 1.408222 2.400726 1.376564 0.000000 5 H 1.099500 2.156902 3.360712 2.162085 0.000000 6 H 2.160738 3.370288 2.152563 1.099880 2.458694 7 C 2.651637 2.193661 3.001266 3.030738 3.132279 8 H 2.709346 2.497965 3.719690 3.355364 2.783268 9 C 2.981263 2.913478 2.251533 2.664096 3.627232 10 H 3.288200 3.630570 2.507817 2.687869 3.748930 11 H 3.398285 3.811227 1.102154 2.158917 4.274950 12 H 2.163768 1.101988 3.814201 3.405490 2.498632 13 C 2.884360 2.519432 1.488872 2.487632 3.982218 14 H 3.830565 3.303488 2.146052 3.376471 4.905655 15 H 3.456832 3.244108 2.116114 2.973164 4.528115 16 C 2.494363 1.488749 2.521715 2.894177 3.488320 17 H 3.381411 2.147383 3.291568 3.827790 4.288442 18 H 2.991442 2.116612 3.260369 3.486575 3.897371 19 C 3.787233 2.839722 3.837259 4.214365 4.378811 20 C 4.160399 3.741159 2.875820 3.782841 4.956154 21 O 4.551792 3.728352 3.797761 4.576923 5.308682 22 O 4.508962 3.354769 4.879690 5.176702 5.004812 23 O 5.105104 4.768391 3.346202 4.477294 5.959955 6 7 8 9 10 6 H 0.000000 7 C 3.686976 0.000000 8 H 3.821838 1.092128 0.000000 9 C 3.170529 1.400660 2.218027 0.000000 10 H 2.794662 2.220441 2.664951 1.091777 0.000000 11 H 2.501260 3.762168 4.506636 2.675686 2.636652 12 H 4.280584 2.593769 2.596429 3.668977 4.416350 13 C 3.484877 3.243930 4.127494 2.871882 3.555509 14 H 4.285744 3.455233 4.484532 2.915732 3.677477 15 H 3.882508 4.328452 5.148042 3.937378 4.500839 16 C 3.992167 2.851626 3.569880 3.180936 4.056988 17 H 4.901604 2.864793 3.670860 3.350318 4.378417 18 H 4.559598 3.903386 4.497820 4.276216 5.093077 19 C 5.017159 1.491418 2.248337 2.326328 3.336990 20 C 4.399779 2.326416 3.334359 1.489060 2.248317 21 O 5.349679 2.359504 3.325498 2.358957 3.328303 22 O 6.031095 2.505106 2.942037 3.533363 4.526406 23 O 5.005162 3.533746 4.526371 2.506000 2.948922 11 12 13 14 15 11 H 0.000000 12 H 4.900824 0.000000 13 C 2.195824 3.505794 0.000000 14 H 2.466770 4.188059 1.124010 0.000000 15 H 2.580631 4.186230 1.126317 1.807002 0.000000 16 C 3.503470 2.197467 1.521788 2.185260 2.163096 17 H 4.162081 2.487907 2.183264 2.304997 2.909058 18 H 4.205854 2.562998 2.164596 2.899849 2.243501 19 C 4.546190 2.976405 3.532588 3.389958 4.611427 20 C 3.040603 4.446111 2.953336 2.420591 3.991156 21 O 4.216161 4.131844 3.423796 2.854834 4.471161 22 O 5.661913 3.104866 4.351261 4.215463 5.336695 23 O 3.127623 5.550619 3.394501 2.590643 4.237869 16 17 18 19 20 16 C 0.000000 17 H 1.124009 0.000000 18 H 1.125984 1.806903 0.000000 19 C 2.947306 2.378132 3.955673 0.000000 20 C 3.444251 3.244019 4.531133 2.278373 0.000000 21 O 3.369286 2.739576 4.403056 1.407944 1.410922 22 O 3.439885 2.632883 4.238508 1.219710 3.405392 23 O 4.232087 4.037722 5.227466 3.402439 1.219824 21 22 23 21 O 0.000000 22 O 2.234162 0.000000 23 O 2.233463 4.432510 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 -2.261272 -0.816083 -0.644231 2 6 0 -1.301655 -1.401431 0.169157 3 6 0 -1.482539 1.310523 0.119869 4 6 0 -2.347609 0.589225 -0.671529 5 1 0 -2.691731 -1.386270 -1.479990 6 1 0 -2.846966 1.067066 -1.527126 7 6 0 0.347631 -0.725721 -1.109678 8 1 0 0.055227 -1.387102 -1.928102 9 6 0 0.274465 0.672791 -1.135374 10 1 0 -0.095158 1.273290 -1.968895 11 1 0 -1.406384 2.405389 0.018810 12 1 0 -1.112690 -2.485699 0.114077 13 6 0 -1.021462 0.764145 1.425862 14 1 0 -0.041068 1.235979 1.707995 15 1 0 -1.771903 1.081385 2.203544 16 6 0 -0.908265 -0.753230 1.450349 17 1 0 0.136349 -1.062098 1.727442 18 1 0 -1.590476 -1.154257 2.251351 19 6 0 1.492940 -1.087748 -0.225637 20 6 0 1.365180 1.186756 -0.261600 21 8 0 2.113435 0.093490 0.223772 22 8 0 1.971782 -2.135638 0.174776 23 8 0 1.717323 2.289267 0.123674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155715 0.8795884 0.6770234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.3313889182 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=895364. SCF Done: E(RAM1) = -0.475630881024E-01 A.U. after 15 cycles Convg = 0.5445D-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 0.014241302 -0.005207779 -0.004482015 2 6 -0.016544786 -0.001595489 0.004850143 3 6 -0.008125095 0.005416307 0.010673809 4 6 0.008644557 -0.001579986 -0.009927159 5 1 -0.006585382 -0.001591681 0.003057224 6 1 -0.006069173 0.001907615 0.002785324 7 6 0.009306405 0.007867701 -0.006271203 8 1 -0.004588982 -0.002099871 0.003033071 9 6 0.010373388 -0.004929200 -0.006265762 10 1 -0.004210088 0.002057820 0.003149867 11 1 0.002921461 -0.000406417 -0.002351661 12 1 0.002443881 -0.000134208 -0.001822087 13 6 0.000338023 0.000008218 -0.000448863 14 1 -0.000307049 -0.000637176 0.001025828 15 1 0.000658100 0.000874310 0.000288567 16 6 0.000022521 0.000501277 -0.000608416 17 1 -0.000565985 0.000408069 0.001378207 18 1 0.000612544 -0.000653071 0.000410380 19 6 -0.001790183 -0.000276370 0.000394091 20 6 -0.002535189 -0.000233824 0.001403416 21 8 -0.001089593 0.000422181 0.002091631 22 8 0.001264629 -0.000927398 -0.000878269 23 8 0.001584691 0.000808971 -0.001486123 ------------------------------------------------------------------- Cartesian Forces: Max 0.016544786 RMS 0.004694758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005192540 RMS 0.001321530 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 --- -0.07506 0.00111 0.00149 0.00446 0.00620 Eigenvalues --- 0.00796 0.01115 0.01282 0.01621 0.01795 Eigenvalues --- 0.01894 0.02086 0.02426 0.02593 0.02618 Eigenvalues --- 0.03050 0.03145 0.03236 0.03433 0.03507 Eigenvalues --- 0.03562 0.03634 0.03738 0.03935 0.04107 Eigenvalues --- 0.04752 0.05551 0.06077 0.06527 0.06906 Eigenvalues --- 0.07253 0.07420 0.07839 0.08944 0.09557 Eigenvalues --- 0.12142 0.14322 0.15158 0.15783 0.18378 Eigenvalues --- 0.24014 0.24502 0.26308 0.26752 0.29134 Eigenvalues --- 0.29508 0.29592 0.31871 0.32166 0.32257 Eigenvalues --- 0.32396 0.32872 0.33056 0.33308 0.35537 Eigenvalues --- 0.37025 0.37192 0.38263 0.41093 0.45770 Eigenvalues --- 0.56946 1.18658 1.19414 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 0.60335 0.54774 0.23659 0.15065 -0.13056 D5 D2 R7 D24 D23 1 0.12225 0.11797 -0.11721 -0.11316 -0.11220 RFO step: Lambda0=1.108385872D-03 Lambda=-6.70563509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06113931 RMS(Int)= 0.00217213 Iteration 2 RMS(Cart)= 0.00254465 RMS(Int)= 0.00093264 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00093263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62196 -0.00519 0.00000 -0.00784 -0.00739 2.61456 R2 2.66115 0.00351 0.00000 -0.02675 -0.02657 2.63458 R3 2.07775 0.00111 0.00000 -0.00367 -0.00367 2.07408 R4 4.14542 0.00462 0.00000 -0.06317 -0.06470 4.08072 R5 2.08246 -0.00092 0.00000 0.00295 0.00330 2.08575 R6 2.81333 0.00193 0.00000 0.00995 0.00982 2.82314 R7 2.60133 0.00362 0.00000 0.06287 0.06259 2.66392 R8 4.25478 0.00408 0.00000 -0.15732 -0.15629 4.09849 R9 2.08277 0.00023 0.00000 -0.00226 -0.00226 2.08051 R10 2.81356 0.00059 0.00000 -0.00484 -0.00477 2.80879 R11 2.07847 0.00113 0.00000 -0.00546 -0.00546 2.07301 R12 2.06382 0.00026 0.00000 0.00314 0.00314 2.06696 R13 2.64686 -0.00058 0.00000 0.01667 0.01708 2.66395 R14 4.90151 0.00227 0.00000 -0.02154 -0.02132 4.88019 R15 2.81837 0.00005 0.00000 -0.00290 -0.00264 2.81574 R16 2.06316 -0.00007 0.00000 0.00266 0.00266 2.06582 R17 2.81392 -0.00048 0.00000 -0.00161 -0.00158 2.81233 R18 2.12407 -0.00021 0.00000 -0.00059 -0.00059 2.12349 R19 2.12843 0.00005 0.00000 0.00059 0.00059 2.12902 R20 2.87576 0.00063 0.00000 -0.00676 -0.00683 2.86893 R21 2.12407 -0.00028 0.00000 -0.00132 -0.00132 2.12275 R22 2.12780 0.00009 0.00000 0.00095 0.00095 2.12875 R23 2.66063 0.00035 0.00000 0.00580 0.00547 2.66610 R24 2.30492 0.00093 0.00000 0.00133 0.00133 2.30625 R25 2.66626 -0.00018 0.00000 -0.00040 -0.00087 2.66538 R26 2.30513 0.00077 0.00000 0.00131 0.00131 2.30645 A1 2.06550 0.00026 0.00000 -0.00480 -0.00516 2.06034 A2 2.09163 0.00098 0.00000 0.02283 0.01873 2.11036 A3 2.07006 -0.00012 0.00000 0.02748 0.02279 2.09285 A4 1.61910 -0.00149 0.00000 -0.06589 -0.06494 1.55416 A5 2.09947 0.00008 0.00000 0.01956 0.01887 2.11834 A6 2.09853 0.00113 0.00000 0.00409 0.00494 2.10347 A7 1.74052 0.00061 0.00000 0.03467 0.03340 1.77392 A8 2.01098 -0.00050 0.00000 -0.01753 -0.01780 1.99317 A9 1.59227 -0.00212 0.00000 -0.04615 -0.04587 1.54640 A10 2.10741 0.00050 0.00000 -0.01746 -0.01903 2.08838 A11 2.10205 -0.00026 0.00000 -0.01448 -0.01320 2.08885 A12 1.74805 -0.00085 0.00000 -0.02658 -0.02871 1.71935 A13 1.71471 0.00166 0.00000 0.06312 0.06300 1.77772 A14 2.00819 0.00028 0.00000 0.03547 0.03572 2.04391 A15 2.06375 -0.00055 0.00000 0.00947 0.00847 2.07222 A16 2.06742 0.00044 0.00000 0.05110 0.04789 2.11532 A17 2.10005 0.00113 0.00000 -0.01782 -0.02243 2.07762 A18 1.61985 -0.00224 0.00000 -0.07878 -0.07881 1.54104 A19 1.85353 0.00054 0.00000 0.02508 0.02463 1.87815 A20 1.72849 0.00041 0.00000 0.04514 0.04506 1.77355 A21 2.18576 0.00136 0.00000 0.01678 0.01738 2.20314 A22 1.36117 -0.00168 0.00000 -0.05769 -0.05711 1.30406 A23 2.09764 -0.00027 0.00000 -0.00414 -0.00384 2.09380 A24 2.28729 0.00017 0.00000 0.02602 0.02496 2.31226 A25 1.86853 -0.00030 0.00000 -0.00262 -0.00354 1.86499 A26 1.55878 0.00002 0.00000 0.01631 0.01643 1.57521 A27 1.88951 -0.00051 0.00000 -0.00976 -0.00988 1.87963 A28 1.57644 -0.00124 0.00000 -0.05512 -0.05493 1.52151 A29 1.71802 0.00008 0.00000 0.06147 0.06103 1.77906 A30 2.19059 0.00091 0.00000 0.00637 0.00544 2.19603 A31 1.87088 0.00041 0.00000 0.00122 0.00126 1.87214 A32 2.10149 -0.00044 0.00000 -0.00104 -0.00032 2.10116 A33 1.91372 0.00083 0.00000 0.02030 0.02054 1.93426 A34 1.87125 0.00001 0.00000 -0.00558 -0.00559 1.86567 A35 1.98565 -0.00042 0.00000 -0.00305 -0.00336 1.98229 A36 1.86461 -0.00053 0.00000 -0.01444 -0.01443 1.85017 A37 1.92798 -0.00042 0.00000 -0.01098 -0.01114 1.91684 A38 1.89578 0.00053 0.00000 0.01297 0.01333 1.90911 A39 1.98301 0.00059 0.00000 0.00862 0.00808 1.99109 A40 1.91568 0.00099 0.00000 0.01392 0.01399 1.92967 A41 1.87238 -0.00061 0.00000 -0.00620 -0.00596 1.86642 A42 1.92526 -0.00120 0.00000 -0.00958 -0.00952 1.91575 A43 1.89811 0.00068 0.00000 0.00758 0.00773 1.90584 A44 1.86486 -0.00049 0.00000 -0.01588 -0.01593 1.84893 A45 1.90073 0.00017 0.00000 0.00114 0.00131 1.90204 A46 2.35268 -0.00006 0.00000 0.00107 0.00094 2.35362 A47 2.02973 -0.00011 0.00000 -0.00208 -0.00222 2.02751 A48 1.89956 0.00010 0.00000 0.00009 -0.00025 1.89931 A49 2.35853 -0.00014 0.00000 -0.00283 -0.00292 2.35561 A50 2.02482 0.00004 0.00000 0.00349 0.00340 2.02822 A51 1.88238 -0.00036 0.00000 0.00456 0.00381 1.88618 D1 -1.22795 -0.00080 0.00000 -0.00405 -0.00318 -1.23112 D2 -2.99641 0.00104 0.00000 0.00965 0.00997 -2.98643 D3 0.56868 -0.00078 0.00000 -0.00281 -0.00268 0.56599 D4 1.55571 0.00262 0.00000 0.14156 0.14290 1.69862 D5 -0.21275 0.00446 0.00000 0.15526 0.15605 -0.05669 D6 -2.93085 0.00265 0.00000 0.14280 0.14340 -2.78745 D7 -0.00982 0.00007 0.00000 0.00311 0.00326 -0.00656 D8 2.79249 0.00351 0.00000 0.13418 0.13770 2.93018 D9 -2.79797 -0.00354 0.00000 -0.13982 -0.14053 -2.93850 D10 0.00434 -0.00010 0.00000 -0.00874 -0.00610 -0.00176 D11 -1.18936 0.00096 0.00000 0.04023 0.04020 -1.14916 D12 1.04479 0.00167 0.00000 0.03355 0.03407 1.07886 D13 2.97906 0.00165 0.00000 0.05452 0.05591 3.03497 D14 2.97642 0.00004 0.00000 0.04561 0.04564 3.02206 D15 -1.07262 0.00075 0.00000 0.03893 0.03951 -1.03311 D16 0.86165 0.00073 0.00000 0.05990 0.06135 0.92299 D17 -0.52925 0.00024 0.00000 -0.00295 -0.00321 -0.53246 D18 -2.69396 0.00063 0.00000 -0.00738 -0.00759 -2.70155 D19 1.56919 0.00103 0.00000 0.00759 0.00735 1.57654 D20 1.19878 -0.00085 0.00000 -0.05872 -0.05857 1.14021 D21 -0.96592 -0.00045 0.00000 -0.06314 -0.06295 -1.02887 D22 -2.98596 -0.00005 0.00000 -0.04818 -0.04801 -3.03398 D23 3.01539 -0.00160 0.00000 -0.02313 -0.02311 2.99228 D24 0.85069 -0.00121 0.00000 -0.02756 -0.02749 0.82319 D25 -1.16935 -0.00081 0.00000 -0.01259 -0.01255 -1.18191 D26 1.18692 0.00135 0.00000 0.04291 0.04299 1.22991 D27 -1.60884 -0.00201 0.00000 -0.10465 -0.10249 -1.71133 D28 2.97747 -0.00088 0.00000 -0.01934 -0.01965 2.95782 D29 0.18171 -0.00424 0.00000 -0.16690 -0.16512 0.01659 D30 -0.56385 0.00072 0.00000 -0.00114 -0.00156 -0.56541 D31 2.92358 -0.00264 0.00000 -0.14869 -0.14704 2.77654 D32 -1.03276 0.00000 0.00000 0.00003 0.00003 -1.03273 D33 1.19858 0.00033 0.00000 -0.01890 -0.01781 1.18077 D34 -2.97570 -0.00034 0.00000 -0.02381 -0.02395 -2.99965 D35 3.12888 0.00008 0.00000 0.03183 0.03089 -3.12341 D36 -0.92297 0.00040 0.00000 0.01290 0.01306 -0.90991 D37 1.18593 -0.00026 0.00000 0.00798 0.00692 1.19285 D38 1.07921 -0.00046 0.00000 -0.01601 -0.01637 1.06284 D39 -2.97264 -0.00013 0.00000 -0.03494 -0.03421 -3.00685 D40 -0.86374 -0.00079 0.00000 -0.03985 -0.04035 -0.90409 D41 2.72355 -0.00129 0.00000 -0.00555 -0.00542 2.71813 D42 -1.54152 -0.00148 0.00000 -0.01518 -0.01503 -1.55655 D43 0.55485 -0.00106 0.00000 -0.00463 -0.00424 0.55061 D44 1.04221 0.00026 0.00000 0.01358 0.01403 1.05624 D45 3.06032 0.00007 0.00000 0.00395 0.00442 3.06475 D46 -1.12649 0.00049 0.00000 0.01450 0.01521 -1.11128 D47 -0.79622 0.00028 0.00000 0.00086 0.00063 -0.79559 D48 1.22189 0.00009 0.00000 -0.00877 -0.00898 1.21291 D49 -2.96492 0.00051 0.00000 0.00177 0.00181 -2.96312 D50 -0.01075 0.00037 0.00000 -0.00469 -0.00395 -0.01469 D51 -1.82676 0.00197 0.00000 0.07350 0.07397 -1.75279 D52 1.82701 0.00043 0.00000 0.06130 0.06161 1.88862 D53 1.83106 -0.00147 0.00000 -0.08004 -0.07985 1.75121 D54 0.01505 0.00013 0.00000 -0.00185 -0.00194 0.01312 D55 -2.61436 -0.00142 0.00000 -0.01405 -0.01429 -2.62866 D56 -0.02071 -0.00037 0.00000 -0.02900 -0.02880 -0.04951 D57 -1.83672 0.00124 0.00000 0.04919 0.04912 -1.78761 D58 1.81705 -0.00031 0.00000 0.03699 0.03676 1.85380 D59 -1.84477 -0.00019 0.00000 -0.06391 -0.06321 -1.90798 D60 2.62240 0.00141 0.00000 0.01428 0.01471 2.63711 D61 -0.00702 -0.00013 0.00000 0.00208 0.00235 -0.00466 D62 -1.95802 -0.00040 0.00000 -0.01127 -0.01155 -1.96957 D63 1.17295 -0.00036 0.00000 0.00555 0.00523 1.17818 D64 2.60388 0.00206 0.00000 0.05534 0.05539 2.65926 D65 -0.54834 0.00211 0.00000 0.07216 0.07216 -0.47618 D66 -0.03575 0.00026 0.00000 0.03254 0.03222 -0.00354 D67 3.09522 0.00031 0.00000 0.04936 0.04899 -3.13897 D68 -2.35887 0.00015 0.00000 -0.00154 -0.00075 -2.35962 D69 0.77210 0.00020 0.00000 0.01528 0.01602 0.78813 D70 2.00538 -0.00043 0.00000 -0.02191 -0.02147 1.98391 D71 -1.10922 -0.00071 0.00000 -0.05924 -0.05889 -1.16811 D72 0.04751 -0.00002 0.00000 -0.03592 -0.03611 0.01140 D73 -3.06709 -0.00030 0.00000 -0.07325 -0.07354 -3.14062 D74 -2.61323 -0.00194 0.00000 -0.04993 -0.04965 -2.66288 D75 0.55537 -0.00221 0.00000 -0.08726 -0.08708 0.46828 D76 -0.01616 -0.00029 0.00000 -0.00455 -0.00435 -0.02051 D77 2.14334 0.00051 0.00000 0.01273 0.01268 2.15602 D78 -2.09999 -0.00037 0.00000 -0.00746 -0.00742 -2.10741 D79 -2.17715 -0.00074 0.00000 -0.02055 -0.02028 -2.19743 D80 -0.01765 0.00006 0.00000 -0.00328 -0.00326 -0.02091 D81 2.02221 -0.00082 0.00000 -0.02346 -0.02335 1.99885 D82 2.06632 -0.00017 0.00000 -0.00452 -0.00430 2.06202 D83 -2.05737 0.00063 0.00000 0.01276 0.01273 -2.04464 D84 -0.01751 -0.00025 0.00000 -0.00742 -0.00737 -0.02488 D85 0.06542 -0.00029 0.00000 -0.05474 -0.05472 0.01070 D86 -3.06776 -0.00033 0.00000 -0.06807 -0.06799 -3.13575 D87 -0.06976 0.00021 0.00000 0.05609 0.05617 -0.01359 D88 3.05064 0.00042 0.00000 0.08529 0.08559 3.13623 Item Value Threshold Converged? Maximum Force 0.005193 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.218028 0.001800 NO RMS Displacement 0.060778 0.001200 NO Predicted change in Energy=-3.922829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481268 -0.532786 -0.528077 2 6 0 -1.647914 -1.189786 0.359690 3 6 0 -1.570376 1.531302 0.326365 4 6 0 -2.443956 0.860642 -0.553567 5 1 0 -3.002323 -1.080976 -1.323449 6 1 0 -2.926831 1.427382 -1.359189 7 6 0 0.042402 -0.605065 -0.850287 8 1 0 -0.350559 -1.241207 -1.648581 9 6 0 0.095029 0.803635 -0.857168 10 1 0 -0.262140 1.453335 -1.660519 11 1 0 -1.397505 2.611694 0.203974 12 1 0 -1.524453 -2.286132 0.327935 13 6 0 -1.276235 0.945175 1.660217 14 1 0 -0.287818 1.312305 2.048741 15 1 0 -2.055763 1.340916 2.370864 16 6 0 -1.304106 -0.572661 1.676056 17 1 0 -0.321625 -0.966712 2.051935 18 1 0 -2.080061 -0.921189 2.414567 19 6 0 1.184729 -1.076044 -0.017558 20 6 0 1.262170 1.206123 -0.026150 21 8 0 1.901187 0.044069 0.454144 22 8 0 1.611213 -2.168692 0.319550 23 8 0 1.761388 2.270476 0.301875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383567 0.000000 3 C 2.412520 2.722397 0.000000 4 C 1.394160 2.381591 1.409683 0.000000 5 H 1.097556 2.163151 3.405343 2.162030 0.000000 6 H 2.175208 3.382268 2.166070 1.096991 2.509748 7 C 2.545183 2.159423 2.923975 2.901433 3.117808 8 H 2.509444 2.391427 3.615961 3.162141 2.676422 9 C 2.920895 2.914158 2.168830 2.557707 3.655512 10 H 3.186162 3.603845 2.380183 2.517330 3.747660 11 H 3.405611 3.812899 1.100958 2.176031 4.306306 12 H 2.173126 1.103733 3.817711 3.394808 2.522612 13 C 2.902603 2.527365 1.486347 2.504308 3.998367 14 H 3.854292 3.311074 2.158586 3.409535 4.946513 15 H 3.477883 3.258161 2.109934 2.988921 4.517686 16 C 2.499100 1.493944 2.513807 2.885278 3.484158 17 H 3.392463 2.161596 3.282841 3.825199 4.311892 18 H 2.995159 2.116936 3.261148 3.480971 3.853423 19 C 3.741029 2.859916 3.808824 4.147941 4.385976 20 C 4.158012 3.789174 2.872860 3.759375 5.009961 21 O 4.528071 3.758648 3.778881 4.534594 5.335727 22 O 4.488102 3.403201 4.879807 5.136496 5.016701 23 O 5.152400 4.857993 3.412863 4.517116 6.047054 6 7 8 9 10 6 H 0.000000 7 C 3.634029 0.000000 8 H 3.720523 1.093787 0.000000 9 C 3.126135 1.409700 2.237468 0.000000 10 H 2.681800 2.232987 2.696019 1.093184 0.000000 11 H 2.486947 3.678632 4.401466 2.573471 2.471272 12 H 4.313147 2.582485 2.525175 3.684271 4.419389 13 C 3.474738 3.231823 4.072504 2.870127 3.509118 14 H 4.311799 3.491377 4.493835 2.974831 3.712029 15 H 3.831387 4.308706 5.072575 3.915963 4.413816 16 C 3.980718 2.862960 3.522701 3.204527 4.040184 17 H 4.914727 2.947235 3.710796 3.430832 4.431984 18 H 4.524825 3.906924 4.427501 4.290721 5.054655 19 C 4.997203 1.490023 2.246025 2.329289 3.345221 20 C 4.401554 2.333974 3.350015 1.488223 2.248510 21 O 5.339615 2.361778 3.338225 2.357687 3.337336 22 O 6.028578 2.504918 2.929560 3.538108 4.533123 23 O 5.044733 3.542757 4.538339 2.504347 2.934855 11 12 13 14 15 11 H 0.000000 12 H 4.901039 0.000000 13 C 2.216447 3.503989 0.000000 14 H 2.514554 4.176025 1.123700 0.000000 15 H 2.596843 4.196586 1.126629 1.797278 0.000000 16 C 3.509397 2.191339 1.518174 2.173668 2.170143 17 H 4.168628 2.481903 2.172564 2.279269 2.904151 18 H 4.223017 2.554566 2.167601 2.886946 2.262658 19 C 4.507374 2.987198 3.599528 3.484566 4.695428 20 C 3.017028 4.481795 3.058665 2.592086 4.095427 21 O 4.187679 4.144970 3.516052 2.990470 4.584003 22 O 5.649587 3.137876 4.453191 4.325940 5.474664 23 O 3.178777 5.617839 3.581714 2.858126 4.440207 16 17 18 19 20 16 C 0.000000 17 H 1.123312 0.000000 18 H 1.126489 1.796015 0.000000 19 C 3.052217 2.562003 4.074073 0.000000 20 C 3.556312 3.398243 4.653286 2.283496 0.000000 21 O 3.485302 2.918134 4.541511 1.410839 1.410459 22 O 3.589779 2.860381 4.423897 1.220414 3.410383 23 O 4.401030 4.228598 5.422816 3.410831 1.220519 21 22 23 21 O 0.000000 22 O 2.235735 0.000000 23 O 2.235983 4.441743 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 -2.229292 -0.735866 -0.743126 2 6 0 -1.376981 -1.359372 0.150779 3 6 0 -1.401145 1.362637 0.111690 4 6 0 -2.244010 0.657925 -0.771581 5 1 0 -2.724948 -1.304822 -1.540147 6 1 0 -2.743180 1.204524 -1.581178 7 6 0 0.297102 -0.714284 -1.051059 8 1 0 -0.067244 -1.366340 -1.850086 9 6 0 0.297010 0.695382 -1.060855 10 1 0 -0.079661 1.329593 -1.867668 11 1 0 -1.268137 2.448487 -0.012194 12 1 0 -1.212399 -2.450391 0.122212 13 6 0 -1.092844 0.790691 1.448498 14 1 0 -0.121079 1.195368 1.841702 15 1 0 -1.890653 1.158440 2.153872 16 6 0 -1.063981 -0.727089 1.467638 17 1 0 -0.069589 -1.083305 1.849899 18 1 0 -1.830525 -1.102895 2.202592 19 6 0 1.451514 -1.140445 -0.210888 20 6 0 1.443540 1.142998 -0.224245 21 8 0 2.122864 0.006676 0.262259 22 8 0 1.916672 -2.215662 0.131087 23 8 0 1.900707 2.225970 0.104140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2087653 0.8673211 0.6695294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 469.2072345232 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=895364. SCF Done: E(RAM1) = -0.477223350389E-01 A.U. after 15 cycles Convg = 0.9880D-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 -0.007610752 0.005804529 -0.004915875 2 6 0.007148626 -0.005725275 0.012787467 3 6 -0.010374407 -0.011327468 -0.011607725 4 6 0.006794685 0.012911806 0.010916762 5 1 -0.002530925 -0.001345958 -0.000200575 6 1 -0.002826022 -0.000396592 -0.000851812 7 6 0.006156822 -0.002350369 0.000417803 8 1 0.001750697 0.000494865 -0.000756385 9 6 0.001829945 0.002406542 -0.000604083 10 1 0.002369427 0.000022684 -0.001220200 11 1 0.000805546 0.000021263 0.001062205 12 1 0.000333198 0.000522229 -0.002300669 13 6 -0.000086282 0.002575726 -0.000173529 14 1 0.000845723 0.000573701 -0.001859953 15 1 -0.000192339 -0.000263454 0.000523765 16 6 -0.001163665 -0.002588791 -0.001244498 17 1 0.000991163 -0.000741830 -0.001929235 18 1 -0.000261798 0.000139231 0.000083617 19 6 -0.001007555 0.001918496 0.000597627 20 6 -0.000923553 -0.002229915 0.000201327 21 8 -0.001348007 -0.000256871 0.001028219 22 8 -0.000220505 0.000630201 0.000012088 23 8 -0.000480024 -0.000794750 0.000033660 ------------------------------------------------------------------- Cartesian Forces: Max 0.012911806 RMS 0.004163813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011767598 RMS 0.002110670 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 --- -0.07349 -0.00036 0.00112 0.00170 0.00468 Eigenvalues --- 0.00751 0.01038 0.01112 0.01617 0.01825 Eigenvalues --- 0.01975 0.02085 0.02431 0.02615 0.02881 Eigenvalues --- 0.03108 0.03137 0.03255 0.03442 0.03528 Eigenvalues --- 0.03591 0.03642 0.03803 0.03954 0.04505 Eigenvalues --- 0.05068 0.05591 0.06052 0.06293 0.06837 Eigenvalues --- 0.07277 0.07411 0.08056 0.09112 0.09705 Eigenvalues --- 0.12140 0.14305 0.15150 0.15789 0.18361 Eigenvalues --- 0.23986 0.25255 0.26321 0.27150 0.29124 Eigenvalues --- 0.29497 0.29597 0.31904 0.32166 0.32256 Eigenvalues --- 0.32399 0.32868 0.33060 0.33444 0.35582 Eigenvalues --- 0.37023 0.37217 0.38289 0.41107 0.45748 Eigenvalues --- 0.56949 1.18660 1.19425 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 0.59479 0.54440 0.23988 0.14889 -0.13337 D5 R1 D2 D24 D23 1 0.13269 -0.11929 0.11846 -0.11658 -0.11422 RFO step: Lambda0=1.396184897D-04 Lambda=-9.19962823D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.09241335 RMS(Int)= 0.00524289 Iteration 2 RMS(Cart)= 0.00598537 RMS(Int)= 0.00141624 Iteration 3 RMS(Cart)= 0.00003642 RMS(Int)= 0.00141588 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00141588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61456 0.01177 0.00000 0.06500 0.06469 2.67925 R2 2.63458 0.00364 0.00000 -0.00984 -0.00869 2.62589 R3 2.07408 0.00202 0.00000 -0.00459 -0.00459 2.06950 R4 4.08072 0.00278 0.00000 0.04241 0.03790 4.11862 R5 2.08575 -0.00054 0.00000 -0.00921 -0.00929 2.07647 R6 2.82314 -0.00532 0.00000 -0.01773 -0.01775 2.80539 R7 2.66392 -0.01151 0.00000 -0.03714 -0.03575 2.62816 R8 4.09849 0.00319 0.00000 -0.11758 -0.11616 3.98233 R9 2.08051 0.00003 0.00000 0.00593 0.00593 2.08644 R10 2.80879 -0.00065 0.00000 0.01519 0.01486 2.82365 R11 2.07301 0.00166 0.00000 -0.00158 -0.00158 2.07144 R12 2.06696 -0.00036 0.00000 0.00104 0.00104 2.06800 R13 2.66395 -0.00041 0.00000 0.02518 0.02430 2.68825 R14 4.88019 0.00031 0.00000 -0.01745 -0.01511 4.86508 R15 2.81574 -0.00179 0.00000 -0.00829 -0.00844 2.80729 R16 2.06582 0.00014 0.00000 0.00433 0.00433 2.07015 R17 2.81233 -0.00149 0.00000 -0.00147 -0.00141 2.81092 R18 2.12349 0.00029 0.00000 -0.00097 -0.00097 2.12251 R19 2.12902 0.00037 0.00000 -0.00083 -0.00083 2.12819 R20 2.86893 0.00071 0.00000 0.00397 0.00354 2.87248 R21 2.12275 0.00048 0.00000 0.00059 0.00059 2.12334 R22 2.12875 0.00019 0.00000 0.00054 0.00054 2.12930 R23 2.66610 -0.00103 0.00000 0.00037 0.00045 2.66655 R24 2.30625 -0.00064 0.00000 0.00074 0.00074 2.30699 R25 2.66538 -0.00031 0.00000 -0.00367 -0.00348 2.66190 R26 2.30645 -0.00088 0.00000 0.00044 0.00044 2.30688 A1 2.06034 -0.00131 0.00000 0.00301 0.00008 2.06042 A2 2.11036 0.00067 0.00000 -0.03178 -0.03522 2.07513 A3 2.09285 0.00057 0.00000 0.05560 0.05280 2.14564 A4 1.55416 0.00442 0.00000 0.08695 0.08471 1.63887 A5 2.11834 -0.00094 0.00000 -0.05441 -0.05529 2.06306 A6 2.10347 -0.00224 0.00000 -0.01338 -0.01076 2.09271 A7 1.77392 -0.00381 0.00000 -0.07703 -0.07632 1.69760 A8 1.99317 0.00318 0.00000 0.07100 0.07010 2.06328 A9 1.54640 0.00719 0.00000 0.14519 0.14715 1.69355 A10 2.08838 -0.00065 0.00000 0.01268 0.01286 2.10124 A11 2.08885 0.00117 0.00000 0.01447 0.01582 2.10467 A12 1.71935 0.00021 0.00000 -0.03804 -0.04189 1.67746 A13 1.77772 -0.00622 0.00000 -0.07282 -0.07592 1.70180 A14 2.04391 -0.00093 0.00000 -0.03842 -0.04100 2.00292 A15 2.07222 0.00030 0.00000 -0.02282 -0.02342 2.04880 A16 2.11532 -0.00207 0.00000 -0.00146 -0.00506 2.11026 A17 2.07762 0.00177 0.00000 0.04745 0.04430 2.12192 A18 1.54104 0.00220 0.00000 0.01072 0.01146 1.55250 A19 1.87815 -0.00007 0.00000 0.00012 -0.00038 1.87777 A20 1.77355 -0.00269 0.00000 -0.00826 -0.00885 1.76470 A21 2.20314 -0.00170 0.00000 -0.01943 -0.01936 2.18377 A22 1.30406 0.00104 0.00000 -0.01445 -0.01392 1.29014 A23 2.09380 0.00083 0.00000 0.02003 0.02035 2.11415 A24 2.31226 -0.00001 0.00000 0.00473 0.00169 2.31395 A25 1.86499 0.00097 0.00000 -0.00181 -0.00202 1.86298 A26 1.57521 -0.00097 0.00000 0.02391 0.02571 1.60092 A27 1.87963 0.00001 0.00000 -0.01198 -0.01333 1.86630 A28 1.52151 0.00089 0.00000 0.01564 0.01555 1.53706 A29 1.77906 -0.00071 0.00000 0.01571 0.01731 1.79637 A30 2.19603 0.00012 0.00000 -0.00541 -0.00463 2.19140 A31 1.87214 -0.00098 0.00000 -0.00698 -0.00806 1.86409 A32 2.10116 0.00078 0.00000 0.00300 0.00307 2.10424 A33 1.93426 -0.00178 0.00000 -0.01294 -0.01262 1.92164 A34 1.86567 -0.00023 0.00000 0.01052 0.01102 1.87669 A35 1.98229 0.00202 0.00000 -0.00118 -0.00245 1.97984 A36 1.85017 0.00071 0.00000 0.00343 0.00327 1.85345 A37 1.91684 0.00003 0.00000 0.00656 0.00673 1.92358 A38 1.90911 -0.00082 0.00000 -0.00600 -0.00544 1.90367 A39 1.99109 -0.00087 0.00000 -0.01663 -0.01760 1.97348 A40 1.92967 -0.00185 0.00000 0.00034 0.00083 1.93049 A41 1.86642 0.00128 0.00000 0.01140 0.01153 1.87795 A42 1.91575 0.00186 0.00000 0.00827 0.00757 1.92332 A43 1.90584 -0.00070 0.00000 -0.00037 0.00098 1.90682 A44 1.84893 0.00035 0.00000 -0.00203 -0.00220 1.84673 A45 1.90204 -0.00032 0.00000 0.00413 0.00176 1.90380 A46 2.35362 0.00031 0.00000 0.00010 0.00122 2.35484 A47 2.02751 0.00002 0.00000 -0.00432 -0.00318 2.02433 A48 1.89931 0.00055 0.00000 0.00561 0.00332 1.90263 A49 2.35561 -0.00019 0.00000 -0.00593 -0.00519 2.35042 A50 2.02822 -0.00035 0.00000 -0.00004 0.00072 2.02895 A51 1.88618 -0.00021 0.00000 0.00083 -0.00205 1.88414 D1 -1.23112 0.00283 0.00000 0.07340 0.07403 -1.15710 D2 -2.98643 0.00149 0.00000 0.05965 0.06150 -2.92494 D3 0.56599 0.00078 0.00000 0.03419 0.03422 0.60021 D4 1.69862 0.00252 0.00000 0.22309 0.22019 1.91880 D5 -0.05669 0.00119 0.00000 0.20935 0.20766 0.15096 D6 -2.78745 0.00048 0.00000 0.18389 0.18038 -2.60707 D7 -0.00656 -0.00006 0.00000 0.01484 0.01527 0.00871 D8 2.93018 0.00016 0.00000 0.15038 0.14975 3.07993 D9 -2.93850 0.00023 0.00000 -0.12240 -0.12585 -3.06435 D10 -0.00176 0.00045 0.00000 0.01313 0.00863 0.00687 D11 -1.14916 -0.00267 0.00000 -0.02333 -0.02473 -1.17389 D12 1.07886 -0.00367 0.00000 -0.04004 -0.04118 1.03768 D13 3.03497 -0.00377 0.00000 -0.04551 -0.04728 2.98769 D14 3.02206 -0.00100 0.00000 -0.02158 -0.02158 3.00048 D15 -1.03311 -0.00200 0.00000 -0.03828 -0.03802 -1.07113 D16 0.92299 -0.00210 0.00000 -0.04376 -0.04412 0.87888 D17 -0.53246 0.00013 0.00000 -0.04766 -0.04797 -0.58043 D18 -2.70155 -0.00021 0.00000 -0.04635 -0.04543 -2.74697 D19 1.57654 -0.00039 0.00000 -0.05045 -0.04969 1.52684 D20 1.14021 0.00246 0.00000 0.00506 0.00317 1.14338 D21 -1.02887 0.00212 0.00000 0.00638 0.00571 -1.02316 D22 -3.03398 0.00194 0.00000 0.00228 0.00145 -3.03253 D23 2.99228 0.00028 0.00000 -0.04499 -0.04751 2.94477 D24 0.82319 -0.00006 0.00000 -0.04367 -0.04497 0.77823 D25 -1.18191 -0.00024 0.00000 -0.04777 -0.04924 -1.23114 D26 1.22991 -0.00352 0.00000 -0.04149 -0.04037 1.18954 D27 -1.71133 -0.00328 0.00000 -0.16845 -0.16986 -1.88119 D28 2.95782 0.00080 0.00000 -0.00137 0.00053 2.95835 D29 0.01659 0.00104 0.00000 -0.12832 -0.12896 -0.11237 D30 -0.56541 -0.00061 0.00000 -0.04293 -0.04364 -0.60905 D31 2.77654 -0.00037 0.00000 -0.16988 -0.17313 2.60341 D32 -1.03273 -0.00064 0.00000 0.01944 0.01995 -1.01278 D33 1.18077 -0.00018 0.00000 0.01721 0.01818 1.19896 D34 -2.99965 0.00076 0.00000 0.02471 0.02637 -2.97328 D35 -3.12341 -0.00112 0.00000 -0.01423 -0.01390 -3.13732 D36 -0.90991 -0.00067 0.00000 -0.01646 -0.01567 -0.92558 D37 1.19285 0.00027 0.00000 -0.00895 -0.00748 1.18537 D38 1.06284 0.00163 0.00000 0.06065 0.05782 1.12066 D39 -3.00685 0.00208 0.00000 0.05842 0.05605 -2.95079 D40 -0.90409 0.00302 0.00000 0.06593 0.06424 -0.83984 D41 2.71813 0.00230 0.00000 0.02508 0.02543 2.74356 D42 -1.55655 0.00210 0.00000 0.02842 0.02892 -1.52763 D43 0.55061 0.00214 0.00000 0.02742 0.02818 0.57879 D44 1.05624 -0.00281 0.00000 -0.10707 -0.10669 0.94955 D45 3.06475 -0.00301 0.00000 -0.10374 -0.10320 2.96155 D46 -1.11128 -0.00296 0.00000 -0.10473 -0.10394 -1.21521 D47 -0.79559 0.00097 0.00000 -0.00485 -0.00564 -0.80124 D48 1.21291 0.00077 0.00000 -0.00151 -0.00215 1.21076 D49 -2.96312 0.00081 0.00000 -0.00250 -0.00289 -2.96600 D50 -0.01469 -0.00137 0.00000 -0.01188 -0.01353 -0.02823 D51 -1.75279 -0.00261 0.00000 -0.02056 -0.02140 -1.77419 D52 1.88862 -0.00261 0.00000 -0.00237 -0.00322 1.88540 D53 1.75121 0.00069 0.00000 -0.00667 -0.00780 1.74341 D54 0.01312 -0.00054 0.00000 -0.01535 -0.01566 -0.00254 D55 -2.62866 -0.00055 0.00000 0.00284 0.00252 -2.62614 D56 -0.04951 0.00086 0.00000 0.03443 0.03462 -0.01489 D57 -1.78761 -0.00037 0.00000 0.02575 0.02676 -1.76085 D58 1.85380 -0.00038 0.00000 0.04393 0.04494 1.89874 D59 -1.90798 0.00128 0.00000 -0.00178 -0.00249 -1.91047 D60 2.63711 0.00005 0.00000 -0.01047 -0.01036 2.62676 D61 -0.00466 0.00005 0.00000 0.00772 0.00782 0.00316 D62 -1.96957 0.00106 0.00000 0.07336 0.07359 -1.89598 D63 1.17818 0.00063 0.00000 0.09122 0.09135 1.26953 D64 2.65926 -0.00015 0.00000 0.06050 0.06017 2.71943 D65 -0.47618 -0.00058 0.00000 0.07836 0.07793 -0.39824 D66 -0.00354 0.00021 0.00000 0.06944 0.06885 0.06531 D67 -3.13897 -0.00023 0.00000 0.08730 0.08661 -3.05236 D68 -2.35962 0.00033 0.00000 0.05449 0.05617 -2.30345 D69 0.78813 -0.00010 0.00000 0.07235 0.07393 0.86205 D70 1.98391 -0.00093 0.00000 -0.09147 -0.09253 1.89138 D71 -1.16811 -0.00035 0.00000 -0.13741 -0.13832 -1.30643 D72 0.01140 -0.00028 0.00000 -0.08239 -0.08214 -0.07074 D73 -3.14062 0.00030 0.00000 -0.12833 -0.12793 3.01463 D74 -2.66288 -0.00010 0.00000 -0.06272 -0.06265 -2.72553 D75 0.46828 0.00048 0.00000 -0.10867 -0.10844 0.35984 D76 -0.02051 0.00070 0.00000 0.03169 0.03177 0.01126 D77 2.15602 -0.00094 0.00000 0.02629 0.02571 2.18173 D78 -2.10741 0.00013 0.00000 0.02827 0.02788 -2.07953 D79 -2.19743 0.00153 0.00000 0.04450 0.04498 -2.15245 D80 -0.02091 -0.00010 0.00000 0.03910 0.03893 0.01802 D81 1.99885 0.00097 0.00000 0.04108 0.04109 2.03995 D82 2.06202 0.00113 0.00000 0.04008 0.04036 2.10238 D83 -2.04464 -0.00050 0.00000 0.03468 0.03430 -2.01034 D84 -0.02488 0.00057 0.00000 0.03667 0.03647 0.01159 D85 0.01070 -0.00039 0.00000 -0.12125 -0.12066 -0.10995 D86 -3.13575 -0.00004 0.00000 -0.13535 -0.13463 3.01280 D87 -0.01359 0.00041 0.00000 0.12580 0.12542 0.11183 D88 3.13623 -0.00005 0.00000 0.16208 0.16176 -2.98519 Item Value Threshold Converged? Maximum Force 0.011768 0.000450 NO RMS Force 0.002111 0.000300 NO Maximum Displacement 0.436699 0.001800 NO RMS Displacement 0.092985 0.001200 NO Predicted change in Energy=-7.089856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571157 -0.520861 -0.534759 2 6 0 -1.666570 -1.201408 0.318896 3 6 0 -1.568694 1.491593 0.232162 4 6 0 -2.518137 0.867248 -0.569694 5 1 0 -3.233415 -1.107853 -1.179867 6 1 0 -3.155682 1.438013 -1.254766 7 6 0 0.092745 -0.594723 -0.815507 8 1 0 -0.253802 -1.216244 -1.646888 9 6 0 0.133205 0.827259 -0.818157 10 1 0 -0.173776 1.471755 -1.649095 11 1 0 -1.363545 2.570444 0.118045 12 1 0 -1.558643 -2.288477 0.200422 13 6 0 -1.208500 0.923835 1.566544 14 1 0 -0.188479 1.279070 1.874617 15 1 0 -1.929611 1.347012 2.321017 16 6 0 -1.272825 -0.594079 1.615045 17 1 0 -0.291070 -1.012960 1.966074 18 1 0 -2.033641 -0.909323 2.384074 19 6 0 1.184153 -1.052178 0.082511 20 6 0 1.252899 1.227277 0.075628 21 8 0 1.801751 0.073259 0.668257 22 8 0 1.650227 -2.138094 0.388985 23 8 0 1.797754 2.285235 0.347822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.375515 2.696175 0.000000 4 C 1.389560 2.407094 1.390764 0.000000 5 H 1.095130 2.170264 3.394443 2.187454 0.000000 6 H 2.167318 3.414735 2.175399 1.096157 2.548153 7 C 2.679673 2.179478 2.865433 3.002414 3.385173 8 H 2.662804 2.420834 3.548542 3.260138 3.017937 9 C 3.035015 2.940675 2.107361 2.663259 3.899951 10 H 3.310544 3.639674 2.342076 2.650767 4.029385 11 H 3.382403 3.789332 1.104096 2.169550 4.325605 12 H 2.165674 1.098819 3.780217 3.387080 2.470614 13 C 2.891272 2.506613 1.494210 2.506365 3.971247 14 H 3.836925 3.279907 2.155879 3.401699 4.929392 15 H 3.472173 3.251481 2.124731 2.988771 4.470174 16 C 2.512505 1.484548 2.519907 2.908499 3.452449 17 H 3.419813 2.154230 3.303265 3.863306 4.308520 18 H 2.993228 2.117786 3.257499 3.480760 3.765707 19 C 3.842613 2.864396 3.751178 4.220962 4.594736 20 C 4.248760 3.805389 2.838265 3.842756 5.211152 21 O 4.574117 3.711614 3.682628 4.563373 5.492129 22 O 4.613983 3.447236 4.853934 5.227467 5.231888 23 O 5.266926 4.915187 3.460667 4.634592 6.257758 6 7 8 9 10 6 H 0.000000 7 C 3.857103 0.000000 8 H 3.952182 1.094339 0.000000 9 C 3.373489 1.422560 2.238856 0.000000 10 H 3.008056 2.244155 2.689191 1.095477 0.000000 11 H 2.525622 3.607019 4.322676 2.481014 2.396967 12 H 4.307532 2.574489 2.502967 3.688857 4.413379 13 C 3.466366 3.110213 3.977126 2.737937 3.422164 14 H 4.315390 3.290434 4.316463 2.749299 3.529006 15 H 3.781238 4.206904 5.012274 3.792066 4.342845 16 C 3.988780 2.787896 3.473572 3.149221 4.016241 17 H 4.958536 2.838913 3.618868 3.364276 4.388281 18 H 4.473268 3.854583 4.417090 4.238540 5.039354 19 C 5.179144 1.485555 2.255095 2.334090 3.348532 20 C 4.609766 2.336614 3.347836 1.487474 2.251630 21 O 5.489691 2.359758 3.353806 2.358386 3.350912 22 O 6.211862 2.501709 2.935969 3.542862 4.528992 23 O 5.274714 3.543240 4.521959 2.501185 2.921704 11 12 13 14 15 11 H 0.000000 12 H 4.863535 0.000000 13 C 2.198525 3.508253 0.000000 14 H 2.476686 4.172250 1.123185 0.000000 15 H 2.582693 4.225083 1.126192 1.798729 0.000000 16 C 3.501921 2.225721 1.520050 2.179879 2.167395 17 H 4.172074 2.520161 2.180017 2.296147 2.894869 18 H 4.206269 2.626029 2.170179 2.907444 2.259612 19 C 4.428930 3.010858 3.439734 3.245070 4.523555 20 C 2.941373 4.503428 2.893682 2.305778 3.896726 21 O 4.069124 4.133874 3.254537 2.621126 4.275175 22 O 5.597015 3.217921 4.351365 4.155112 5.356674 23 O 3.182445 5.675031 3.517991 2.699740 4.320534 16 17 18 19 20 16 C 0.000000 17 H 1.123622 0.000000 18 H 1.126777 1.794999 0.000000 19 C 2.931767 2.392829 3.958763 0.000000 20 C 3.473676 3.313047 4.549212 2.280502 0.000000 21 O 3.285539 2.691486 4.315058 1.411076 1.408618 22 O 3.525825 2.742585 4.365907 1.220805 3.403203 23 O 4.395994 4.226111 5.388053 3.403707 1.220751 21 22 23 21 O 0.000000 22 O 2.234063 0.000000 23 O 2.235069 4.425981 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 2.383117 0.644546 -0.639915 2 6 0 1.427145 1.336611 0.145779 3 6 0 1.350478 -1.358263 0.112074 4 6 0 2.340474 -0.744339 -0.647681 5 1 0 3.077661 1.222401 -1.258785 6 1 0 3.019549 -1.324977 -1.282721 7 6 0 -0.260766 0.693211 -1.073696 8 1 0 0.129036 1.299340 -1.897250 9 6 0 -0.292513 -0.728759 -1.047785 10 1 0 0.065325 -1.388602 -1.845675 11 1 0 1.158639 -2.440752 0.009884 12 1 0 1.319678 2.420100 -0.002226 13 6 0 0.911184 -0.764783 1.411100 14 1 0 -0.122644 -1.120706 1.668125 15 1 0 1.590486 -1.166567 2.214484 16 6 0 0.963562 0.754244 1.430233 17 1 0 -0.039145 1.173433 1.715515 18 1 0 1.677260 1.091290 2.234385 19 6 0 -1.404453 1.161841 -0.249537 20 6 0 -1.459075 -1.117678 -0.210853 21 8 0 -2.047801 0.044733 0.324316 22 8 0 -1.893769 2.250661 0.006211 23 8 0 -2.012274 -2.173488 0.052717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389605 0.8669654 0.6639900 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.2689811274 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=895364. SCF Done: E(RAM1) = -0.477090637303E-01 A.U. after 19 cycles Convg = 0.5674D-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 0.007593592 -0.005933832 0.015095885 2 6 0.001265229 0.011608713 -0.019462980 3 6 0.021803707 0.008891570 0.007095142 4 6 -0.011199425 -0.013172111 -0.001291520 5 1 -0.000009752 0.001222462 -0.004561811 6 1 0.001312430 0.001333612 -0.003387761 7 6 -0.008611190 -0.000135512 0.001743620 8 1 0.002230530 0.000531122 0.000578654 9 6 -0.011621958 -0.000971026 -0.000062512 10 1 0.004237465 -0.001751509 -0.001760812 11 1 -0.002529736 0.000833233 0.000668637 12 1 0.001084623 -0.001786902 0.003013376 13 6 -0.004810852 0.001404625 0.000764781 14 1 -0.000506834 0.000103493 0.001470380 15 1 -0.000080343 -0.000010611 -0.000110348 16 6 -0.002301303 -0.001424493 0.002304253 17 1 0.000413119 -0.000159787 -0.000157796 18 1 -0.000354407 0.000193692 -0.000078968 19 6 -0.000334498 -0.000280707 -0.000525279 20 6 0.002426610 -0.000324900 -0.002809570 21 8 0.002776164 -0.000385363 -0.001582389 22 8 -0.001081305 0.000424634 0.001105454 23 8 -0.001701865 -0.000210401 0.001951565 ------------------------------------------------------------------- Cartesian Forces: Max 0.021803707 RMS 0.005540051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013125622 RMS 0.002037442 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 --- -0.07389 0.00057 0.00129 0.00367 0.00486 Eigenvalues --- 0.00799 0.01109 0.01277 0.01701 0.01825 Eigenvalues --- 0.02041 0.02119 0.02437 0.02614 0.02884 Eigenvalues --- 0.02926 0.03072 0.03255 0.03387 0.03541 Eigenvalues --- 0.03557 0.03642 0.03807 0.03907 0.04394 Eigenvalues --- 0.05174 0.05399 0.06104 0.06343 0.06929 Eigenvalues --- 0.07332 0.07414 0.08068 0.09243 0.10028 Eigenvalues --- 0.12146 0.14292 0.15186 0.15774 0.18363 Eigenvalues --- 0.23935 0.25834 0.26416 0.28119 0.29048 Eigenvalues --- 0.29453 0.29566 0.31896 0.32166 0.32257 Eigenvalues --- 0.32405 0.32852 0.33049 0.33695 0.35632 Eigenvalues --- 0.37026 0.37209 0.38325 0.41014 0.45732 Eigenvalues --- 0.56938 1.18651 1.19428 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.60591 -0.53660 -0.23898 -0.14666 0.13299 R1 D24 D23 D25 D2 1 0.12175 0.11177 0.10997 0.10620 -0.10290 RFO step: Lambda0=4.350439427D-04 Lambda=-5.34209208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03430558 RMS(Int)= 0.00104263 Iteration 2 RMS(Cart)= 0.00115246 RMS(Int)= 0.00052502 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00052502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67925 -0.01313 0.00000 -0.05529 -0.05540 2.62385 R2 2.62589 -0.00369 0.00000 0.01165 0.01171 2.63760 R3 2.06950 0.00204 0.00000 0.00791 0.00791 2.07740 R4 4.11862 -0.00423 0.00000 0.00110 0.00044 4.11905 R5 2.07647 0.00213 0.00000 0.00658 0.00652 2.08299 R6 2.80539 0.00295 0.00000 0.01445 0.01450 2.81989 R7 2.62816 0.01099 0.00000 0.02650 0.02666 2.65482 R8 3.98233 -0.00242 0.00000 0.09634 0.09651 4.07884 R9 2.08644 0.00028 0.00000 -0.00251 -0.00251 2.08393 R10 2.82365 -0.00100 0.00000 -0.00867 -0.00860 2.81504 R11 2.07144 0.00205 0.00000 0.00568 0.00568 2.07712 R12 2.06800 -0.00145 0.00000 -0.00426 -0.00426 2.06374 R13 2.68825 -0.00147 0.00000 -0.01769 -0.01782 2.67043 R14 4.86508 -0.00214 0.00000 -0.02301 -0.02267 4.84241 R15 2.80729 0.00010 0.00000 0.00232 0.00224 2.80953 R16 2.07015 -0.00088 0.00000 -0.00369 -0.00369 2.06646 R17 2.81092 0.00053 0.00000 0.00504 0.00516 2.81608 R18 2.12251 -0.00002 0.00000 0.00052 0.00052 2.12303 R19 2.12819 -0.00003 0.00000 -0.00028 -0.00028 2.12792 R20 2.87248 0.00162 0.00000 0.00199 0.00214 2.87462 R21 2.12334 0.00037 0.00000 0.00023 0.00023 2.12357 R22 2.12930 0.00013 0.00000 -0.00101 -0.00101 2.12829 R23 2.66655 -0.00038 0.00000 -0.00227 -0.00238 2.66417 R24 2.30699 -0.00051 0.00000 -0.00048 -0.00048 2.30650 R25 2.66190 -0.00014 0.00000 0.00099 0.00100 2.66290 R26 2.30688 -0.00051 0.00000 -0.00046 -0.00046 2.30642 A1 2.06042 0.00186 0.00000 -0.00825 -0.00863 2.05179 A2 2.07513 0.00184 0.00000 0.06625 0.06522 2.14036 A3 2.14564 -0.00377 0.00000 -0.06162 -0.06184 2.08381 A4 1.63887 -0.00102 0.00000 -0.00628 -0.00680 1.63207 A5 2.06306 0.00203 0.00000 0.03964 0.03907 2.10213 A6 2.09271 0.00022 0.00000 0.00183 0.00218 2.09490 A7 1.69760 0.00325 0.00000 0.03411 0.03401 1.73161 A8 2.06328 -0.00318 0.00000 -0.04559 -0.04519 2.01809 A9 1.69355 -0.00548 0.00000 -0.06231 -0.06139 1.63216 A10 2.10124 0.00160 0.00000 -0.00788 -0.00751 2.09372 A11 2.10467 -0.00310 0.00000 -0.01869 -0.01850 2.08617 A12 1.67746 0.00127 0.00000 0.02663 0.02538 1.70285 A13 1.70180 0.00599 0.00000 0.04289 0.04198 1.74378 A14 2.00292 0.00094 0.00000 0.02533 0.02453 2.02745 A15 2.04880 0.00010 0.00000 0.01610 0.01603 2.06483 A16 2.11026 0.00054 0.00000 0.01144 0.01049 2.12075 A17 2.12192 -0.00075 0.00000 -0.03128 -0.03177 2.09015 A18 1.55250 -0.00079 0.00000 0.00542 0.00552 1.55802 A19 1.87777 0.00037 0.00000 -0.00316 -0.00326 1.87451 A20 1.76470 0.00098 0.00000 -0.02016 -0.02043 1.74427 A21 2.18377 0.00094 0.00000 0.01670 0.01655 2.20032 A22 1.29014 -0.00022 0.00000 0.00674 0.00674 1.29689 A23 2.11415 -0.00081 0.00000 -0.01564 -0.01574 2.09841 A24 2.31395 0.00107 0.00000 0.00197 0.00149 2.31543 A25 1.86298 -0.00036 0.00000 0.00641 0.00658 1.86955 A26 1.60092 -0.00073 0.00000 -0.03179 -0.03185 1.56908 A27 1.86630 0.00051 0.00000 0.00591 0.00513 1.87143 A28 1.53706 0.00181 0.00000 0.03961 0.03921 1.57627 A29 1.79637 -0.00119 0.00000 -0.05073 -0.05036 1.74600 A30 2.19140 -0.00048 0.00000 0.01061 0.01041 2.20182 A31 1.86409 0.00012 0.00000 -0.00280 -0.00311 1.86098 A32 2.10424 -0.00036 0.00000 -0.00857 -0.00808 2.09616 A33 1.92164 0.00109 0.00000 0.00800 0.00791 1.92955 A34 1.87669 0.00104 0.00000 -0.00191 -0.00177 1.87492 A35 1.97984 -0.00255 0.00000 -0.00516 -0.00525 1.97459 A36 1.85345 -0.00074 0.00000 -0.00207 -0.00208 1.85137 A37 1.92358 0.00007 0.00000 -0.00398 -0.00380 1.91978 A38 1.90367 0.00123 0.00000 0.00535 0.00524 1.90891 A39 1.97348 0.00152 0.00000 0.00963 0.00952 1.98301 A40 1.93049 0.00014 0.00000 -0.00900 -0.00884 1.92166 A41 1.87795 -0.00119 0.00000 -0.00422 -0.00429 1.87366 A42 1.92332 -0.00149 0.00000 -0.00062 -0.00093 1.92239 A43 1.90682 0.00057 0.00000 -0.00493 -0.00451 1.90231 A44 1.84673 0.00041 0.00000 0.00905 0.00901 1.85574 A45 1.90380 0.00092 0.00000 0.00021 -0.00005 1.90375 A46 2.35484 -0.00030 0.00000 -0.00102 -0.00089 2.35395 A47 2.02433 -0.00063 0.00000 0.00091 0.00103 2.02536 A48 1.90263 0.00036 0.00000 0.00367 0.00362 1.90626 A49 2.35042 0.00012 0.00000 0.00003 -0.00011 2.35031 A50 2.02895 -0.00044 0.00000 -0.00247 -0.00260 2.02634 A51 1.88414 -0.00098 0.00000 -0.00305 -0.00331 1.88082 D1 -1.15710 -0.00146 0.00000 -0.03147 -0.03119 -1.18828 D2 -2.92494 -0.00159 0.00000 -0.01675 -0.01636 -2.94130 D3 0.60021 0.00176 0.00000 0.00491 0.00489 0.60510 D4 1.91880 -0.00280 0.00000 -0.09370 -0.09534 1.82347 D5 0.15096 -0.00293 0.00000 -0.07898 -0.08051 0.07045 D6 -2.60707 0.00042 0.00000 -0.05731 -0.05926 -2.66633 D7 0.00871 -0.00008 0.00000 -0.00153 -0.00134 0.00737 D8 3.07993 -0.00181 0.00000 -0.06216 -0.06226 3.01768 D9 -3.06435 0.00108 0.00000 0.05814 0.05560 -3.00875 D10 0.00687 -0.00065 0.00000 -0.00249 -0.00531 0.00156 D11 -1.17389 0.00070 0.00000 -0.02419 -0.02422 -1.19811 D12 1.03768 0.00148 0.00000 -0.00491 -0.00509 1.03259 D13 2.98769 0.00162 0.00000 -0.00737 -0.00737 2.98032 D14 3.00048 0.00017 0.00000 -0.03017 -0.03057 2.96991 D15 -1.07113 0.00095 0.00000 -0.01090 -0.01144 -1.08257 D16 0.87888 0.00108 0.00000 -0.01335 -0.01372 0.86515 D17 -0.58043 -0.00243 0.00000 -0.01041 -0.01061 -0.59104 D18 -2.74697 -0.00170 0.00000 -0.00983 -0.00961 -2.75659 D19 1.52684 -0.00159 0.00000 -0.01348 -0.01330 1.51354 D20 1.14338 -0.00163 0.00000 0.00314 0.00255 1.14593 D21 -1.02316 -0.00090 0.00000 0.00372 0.00355 -1.01961 D22 -3.03253 -0.00079 0.00000 0.00007 -0.00014 -3.03267 D23 2.94477 -0.00020 0.00000 -0.00720 -0.00810 2.93667 D24 0.77823 0.00053 0.00000 -0.00662 -0.00710 0.77112 D25 -1.23114 0.00064 0.00000 -0.01027 -0.01079 -1.24194 D26 1.18954 0.00085 0.00000 0.00521 0.00563 1.19516 D27 -1.88119 0.00254 0.00000 0.06442 0.06367 -1.81752 D28 2.95835 -0.00068 0.00000 -0.00398 -0.00358 2.95477 D29 -0.11237 0.00101 0.00000 0.05523 0.05446 -0.05792 D30 -0.60905 -0.00198 0.00000 -0.00136 -0.00173 -0.61079 D31 2.60341 -0.00030 0.00000 0.05785 0.05631 2.65972 D32 -1.01278 0.00114 0.00000 -0.02409 -0.02417 -1.03695 D33 1.19896 0.00137 0.00000 0.00231 0.00284 1.20180 D34 -2.97328 0.00132 0.00000 -0.00171 -0.00177 -2.97505 D35 -3.13732 0.00034 0.00000 -0.00902 -0.00901 3.13686 D36 -0.92558 0.00057 0.00000 0.01738 0.01801 -0.90758 D37 1.18537 0.00053 0.00000 0.01336 0.01339 1.19876 D38 1.12066 -0.00198 0.00000 -0.04815 -0.04929 1.07137 D39 -2.95079 -0.00175 0.00000 -0.02175 -0.02228 -2.97307 D40 -0.83984 -0.00179 0.00000 -0.02577 -0.02689 -0.86674 D41 2.74356 -0.00073 0.00000 -0.00864 -0.00845 2.73511 D42 -1.52763 -0.00046 0.00000 -0.00797 -0.00776 -1.53538 D43 0.57879 0.00021 0.00000 -0.00579 -0.00567 0.57313 D44 0.94955 0.00284 0.00000 0.04341 0.04340 0.99295 D45 2.96155 0.00310 0.00000 0.04408 0.04409 3.00564 D46 -1.21521 0.00378 0.00000 0.04626 0.04618 -1.16903 D47 -0.80124 -0.00174 0.00000 -0.01313 -0.01358 -0.81482 D48 1.21076 -0.00148 0.00000 -0.01246 -0.01290 1.19787 D49 -2.96600 -0.00080 0.00000 -0.01028 -0.01080 -2.97681 D50 -0.02823 0.00252 0.00000 0.04044 0.04003 0.01180 D51 -1.77419 -0.00003 0.00000 -0.02044 -0.02062 -1.79481 D52 1.88540 0.00144 0.00000 -0.01556 -0.01584 1.86956 D53 1.74341 0.00220 0.00000 0.05286 0.05252 1.79594 D54 -0.00254 -0.00035 0.00000 -0.00802 -0.00813 -0.01067 D55 -2.62614 0.00113 0.00000 -0.00314 -0.00335 -2.62949 D56 -0.01489 0.00060 0.00000 0.02232 0.02211 0.00721 D57 -1.76085 -0.00195 0.00000 -0.03856 -0.03855 -1.79940 D58 1.89874 -0.00048 0.00000 -0.03368 -0.03377 1.86497 D59 -1.91047 0.00141 0.00000 0.06177 0.06165 -1.84882 D60 2.62676 -0.00114 0.00000 0.00089 0.00100 2.62775 D61 0.00316 0.00034 0.00000 0.00577 0.00578 0.00894 D62 -1.89598 -0.00120 0.00000 -0.01654 -0.01642 -1.91240 D63 1.26953 -0.00086 0.00000 -0.02249 -0.02237 1.24716 D64 2.71943 -0.00065 0.00000 -0.00640 -0.00665 2.71278 D65 -0.39824 -0.00032 0.00000 -0.01235 -0.01260 -0.41084 D66 0.06531 -0.00052 0.00000 -0.02604 -0.02612 0.03920 D67 -3.05236 -0.00018 0.00000 -0.03198 -0.03206 -3.08442 D68 -2.30345 -0.00123 0.00000 -0.01578 -0.01564 -2.31909 D69 0.86205 -0.00090 0.00000 -0.02173 -0.02158 0.84047 D70 1.89138 0.00007 0.00000 0.00044 0.00049 1.89187 D71 -1.30643 0.00074 0.00000 0.02965 0.02964 -1.27679 D72 -0.07074 -0.00004 0.00000 0.01631 0.01634 -0.05440 D73 3.01463 0.00063 0.00000 0.04552 0.04550 3.06013 D74 -2.72553 0.00140 0.00000 0.01415 0.01428 -2.71125 D75 0.35984 0.00207 0.00000 0.04336 0.04344 0.40327 D76 0.01126 -0.00097 0.00000 -0.00382 -0.00386 0.00741 D77 2.18173 -0.00082 0.00000 -0.00902 -0.00917 2.17256 D78 -2.07953 -0.00084 0.00000 -0.00130 -0.00143 -2.08096 D79 -2.15245 -0.00058 0.00000 -0.00749 -0.00748 -2.15993 D80 0.01802 -0.00043 0.00000 -0.01268 -0.01280 0.00522 D81 2.03995 -0.00045 0.00000 -0.00496 -0.00506 2.03489 D82 2.10238 -0.00045 0.00000 -0.00584 -0.00585 2.09653 D83 -2.01034 -0.00030 0.00000 -0.01104 -0.01117 -2.02150 D84 0.01159 -0.00032 0.00000 -0.00332 -0.00343 0.00816 D85 -0.10995 0.00055 0.00000 0.03687 0.03678 -0.07318 D86 3.01280 0.00029 0.00000 0.04152 0.04144 3.05424 D87 0.11183 -0.00037 0.00000 -0.03291 -0.03291 0.07892 D88 -2.98519 -0.00092 0.00000 -0.05611 -0.05605 -3.04124 Item Value Threshold Converged? Maximum Force 0.013126 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.135719 0.001800 NO RMS Displacement 0.034510 0.001200 NO Predicted change in Energy=-2.755105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544335 -0.532784 -0.521941 2 6 0 -1.656514 -1.192896 0.317050 3 6 0 -1.560919 1.509508 0.280156 4 6 0 -2.500421 0.862171 -0.539575 5 1 0 -3.181464 -1.061724 -1.244979 6 1 0 -3.090202 1.446436 -1.259958 7 6 0 0.089870 -0.604040 -0.846792 8 1 0 -0.248810 -1.253011 -1.657215 9 6 0 0.124747 0.808445 -0.871308 10 1 0 -0.173426 1.446728 -1.707656 11 1 0 -1.378474 2.590556 0.161231 12 1 0 -1.515710 -2.283027 0.234636 13 6 0 -1.222726 0.928622 1.609546 14 1 0 -0.209495 1.277951 1.946436 15 1 0 -1.958701 1.341558 2.355068 16 6 0 -1.282383 -0.591250 1.630354 17 1 0 -0.301892 -1.012255 1.982759 18 1 0 -2.055356 -0.917497 2.381682 19 6 0 1.171741 -1.052653 0.069009 20 6 0 1.241447 1.222999 0.024142 21 8 0 1.806445 0.078546 0.621388 22 8 0 1.614096 -2.136872 0.413292 23 8 0 1.757666 2.290292 0.314041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388481 0.000000 3 C 2.404459 2.704346 0.000000 4 C 1.395758 2.381026 1.404872 0.000000 5 H 1.099315 2.186919 3.400505 2.159349 0.000000 6 H 2.181731 3.392416 2.171321 1.099163 2.509865 7 C 2.655116 2.179710 2.908986 2.992284 3.327109 8 H 2.660265 2.425482 3.620297 3.285250 2.967658 9 C 3.007483 2.930946 2.158432 2.646590 3.816830 10 H 3.308414 3.642335 2.424970 2.668525 3.943945 11 H 3.403117 3.796853 1.102766 2.176512 4.308984 12 H 2.166524 1.102271 3.793077 3.385458 2.540783 13 C 2.902688 2.521817 1.489658 2.501128 3.993300 14 H 3.850082 3.294518 2.157883 3.406093 4.948921 15 H 3.483290 3.266235 2.119362 2.983660 4.497916 16 C 2.495660 1.492220 2.512728 2.881778 3.477844 17 H 3.395875 2.154581 3.292916 3.835254 4.325815 18 H 2.969534 2.120761 3.248266 3.449499 3.800209 19 C 3.798514 2.842573 3.751891 4.185893 4.547202 20 C 4.208697 3.784247 2.828584 3.801256 5.137390 21 O 4.539847 3.701522 3.674675 4.528906 5.446355 22 O 4.554153 3.405472 4.836790 5.179909 5.186829 23 O 5.213045 4.877420 3.409367 4.571596 6.169405 6 7 8 9 10 6 H 0.000000 7 C 3.806312 0.000000 8 H 3.939332 1.092086 0.000000 9 C 3.300602 1.413128 2.237587 0.000000 10 H 2.950935 2.239657 2.701262 1.093523 0.000000 11 H 2.501759 3.657538 4.399533 2.549849 2.500645 12 H 4.315290 2.562493 2.499013 3.670341 4.414215 13 C 3.462607 3.178924 4.047192 2.825731 3.517569 14 H 4.313679 3.381366 4.403818 2.876080 3.658166 15 H 3.789420 4.270118 5.074833 3.877430 4.438919 16 C 3.971685 2.831871 3.509175 3.193348 4.065151 17 H 4.933057 2.885564 3.648313 3.412135 4.436470 18 H 4.463253 3.888868 4.437214 4.279447 5.084674 19 C 5.116225 1.486738 2.244539 2.333255 3.348570 20 C 4.523496 2.328676 3.343420 1.490203 2.247453 21 O 5.421045 2.359684 3.345018 2.364107 3.349068 22 O 6.145753 2.502129 2.922093 3.541645 4.531649 23 O 5.166371 3.536416 4.524024 2.503467 2.920270 11 12 13 14 15 11 H 0.000000 12 H 4.876066 0.000000 13 C 2.209954 3.505839 0.000000 14 H 2.505275 4.161372 1.123460 0.000000 15 H 2.590285 4.222569 1.126046 1.797429 0.000000 16 C 3.505915 2.205579 1.521185 2.178281 2.172179 17 H 4.178186 2.478739 2.180419 2.292357 2.902425 18 H 4.206543 2.601095 2.167400 2.901144 2.261278 19 C 4.448042 2.960345 3.468743 3.296099 4.556094 20 C 2.958546 4.465248 2.944879 2.409038 3.960836 21 O 4.082358 4.094302 3.297720 2.694131 4.333264 22 O 5.600677 3.138305 4.344633 4.163777 5.351154 23 O 3.154185 5.624636 3.523522 2.749412 4.344798 16 17 18 19 20 16 C 0.000000 17 H 1.123742 0.000000 18 H 1.126241 1.800765 0.000000 19 C 2.945067 2.415713 3.972516 0.000000 20 C 3.498733 3.348797 4.583517 2.277162 0.000000 21 O 3.317754 2.736469 4.359385 1.409816 1.409148 22 O 3.501397 2.720110 4.338930 1.220549 3.402799 23 O 4.390656 4.234763 5.394829 3.402739 1.220507 21 22 23 21 O 0.000000 22 O 2.233468 0.000000 23 O 2.233531 4.430603 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 2.335110 0.664195 -0.671548 2 6 0 1.408972 1.334210 0.116631 3 6 0 1.343206 -1.369211 0.142584 4 6 0 2.306534 -0.731190 -0.656537 5 1 0 2.993847 1.182746 -1.382649 6 1 0 2.929534 -1.325922 -1.339415 7 6 0 -0.285344 0.697498 -1.097876 8 1 0 0.077262 1.330518 -1.910559 9 6 0 -0.304442 -0.715473 -1.088964 10 1 0 0.032181 -1.370336 -1.897438 11 1 0 1.176791 -2.454830 0.043429 12 1 0 1.259998 2.420352 0.002153 13 6 0 0.948336 -0.760266 1.443485 14 1 0 -0.073321 -1.112897 1.750133 15 1 0 1.659546 -1.146634 2.226351 16 6 0 0.991210 0.760247 1.429172 17 1 0 -0.006405 1.178424 1.733622 18 1 0 1.731414 1.113361 2.201070 19 6 0 -1.406100 1.155732 -0.235136 20 6 0 -1.450168 -1.120988 -0.226656 21 8 0 -2.049569 0.031040 0.320381 22 8 0 -1.872646 2.242834 0.065337 23 8 0 -1.965876 -2.186787 0.069578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241499 0.8736119 0.6713763 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.1921512547 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=895364. SCF Done: E(RAM1) = -0.497818756693E-01 A.U. after 15 cycles Convg = 0.3735D-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 -0.005550673 0.009069496 -0.002698733 2 6 0.007236143 -0.005275531 0.003744441 3 6 -0.003056565 -0.004037976 -0.006329411 4 6 0.004411681 0.006151881 0.006638529 5 1 0.002065462 -0.002202279 -0.000093573 6 1 0.000579404 -0.001454254 -0.001400479 7 6 -0.002598860 0.000573767 0.000189449 8 1 -0.000152301 0.000176277 -0.000422317 9 6 -0.000933060 -0.001118274 0.001887582 10 1 -0.000028491 -0.000759725 0.000284494 11 1 -0.000063178 -0.000534465 0.000400072 12 1 -0.000214724 -0.000364878 0.000255346 13 6 -0.000316489 0.000036586 -0.000991453 14 1 0.000354090 0.000263865 -0.000251609 15 1 -0.000288022 -0.000223297 -0.000090314 16 6 -0.000834493 -0.000952220 -0.000814789 17 1 0.000125400 0.000124700 0.000029942 18 1 0.000003731 -0.000337748 -0.000201840 19 6 -0.000098839 -0.000081503 0.000269928 20 6 -0.000284770 0.000775428 -0.000399008 21 8 0.001103594 0.000185159 -0.001673106 22 8 -0.000611120 -0.000203302 0.000706497 23 8 -0.000847918 0.000188294 0.000960354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009069496 RMS 0.002470367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007450287 RMS 0.000990180 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07170 -0.00081 0.00134 0.00324 0.00520 Eigenvalues --- 0.00659 0.00990 0.01133 0.01499 0.01822 Eigenvalues --- 0.02065 0.02193 0.02434 0.02615 0.02883 Eigenvalues --- 0.03089 0.03182 0.03225 0.03525 0.03558 Eigenvalues --- 0.03635 0.03804 0.03807 0.04171 0.04780 Eigenvalues --- 0.05371 0.06000 0.06171 0.06314 0.06951 Eigenvalues --- 0.07313 0.07417 0.08157 0.09392 0.10160 Eigenvalues --- 0.12157 0.14323 0.15226 0.15774 0.18388 Eigenvalues --- 0.23986 0.26109 0.26429 0.29082 0.29357 Eigenvalues --- 0.29572 0.29611 0.31905 0.32168 0.32257 Eigenvalues --- 0.32416 0.32863 0.33064 0.34234 0.35650 Eigenvalues --- 0.37031 0.37217 0.38384 0.41055 0.45803 Eigenvalues --- 0.56932 1.18656 1.19425 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.59511 -0.53582 -0.24536 -0.14592 0.13649 R7 D2 R1 D5 D55 1 0.11925 -0.11010 0.10686 -0.10600 0.10453 RFO step: Lambda0=4.509869472D-05 Lambda=-4.11402740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.08402016 RMS(Int)= 0.00391363 Iteration 2 RMS(Cart)= 0.00481422 RMS(Int)= 0.00177333 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00177331 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62385 0.00537 0.00000 0.05104 0.05160 2.67545 R2 2.63760 -0.00074 0.00000 0.01353 0.01457 2.65217 R3 2.07740 -0.00008 0.00000 0.00025 0.00025 2.07766 R4 4.11905 -0.00190 0.00000 -0.08176 -0.08406 4.03500 R5 2.08299 0.00044 0.00000 -0.00543 -0.00417 2.07882 R6 2.81989 -0.00217 0.00000 -0.01527 -0.01440 2.80549 R7 2.65482 -0.00745 0.00000 -0.07309 -0.07263 2.58219 R8 4.07884 -0.00206 0.00000 0.07832 0.07919 4.15803 R9 2.08393 -0.00058 0.00000 -0.00134 -0.00134 2.08258 R10 2.81504 0.00011 0.00000 0.00776 0.00647 2.82151 R11 2.07712 -0.00017 0.00000 0.00361 0.00361 2.08073 R12 2.06374 0.00026 0.00000 0.00138 0.00138 2.06512 R13 2.67043 -0.00097 0.00000 -0.01681 -0.01730 2.65312 R14 4.84241 -0.00056 0.00000 -0.05443 -0.05398 4.78843 R15 2.80953 -0.00003 0.00000 0.01166 0.01127 2.82080 R16 2.06646 -0.00065 0.00000 -0.00710 -0.00710 2.05936 R17 2.81608 -0.00036 0.00000 -0.00260 -0.00218 2.81390 R18 2.12303 0.00033 0.00000 0.00151 0.00151 2.12454 R19 2.12792 0.00005 0.00000 0.00115 0.00115 2.12907 R20 2.87462 0.00091 0.00000 0.00184 0.00115 2.87577 R21 2.12357 0.00007 0.00000 -0.00137 -0.00137 2.12219 R22 2.12829 -0.00004 0.00000 0.00090 0.00090 2.12919 R23 2.66417 0.00015 0.00000 -0.00490 -0.00518 2.65898 R24 2.30650 0.00016 0.00000 -0.00034 -0.00034 2.30617 R25 2.66290 -0.00006 0.00000 0.00240 0.00263 2.66553 R26 2.30642 0.00003 0.00000 -0.00011 -0.00011 2.30631 A1 2.05179 0.00030 0.00000 0.02577 0.02472 2.07652 A2 2.14036 -0.00291 0.00000 -0.09318 -0.09418 2.04618 A3 2.08381 0.00251 0.00000 0.05238 0.04677 2.13057 A4 1.63207 -0.00155 0.00000 -0.03638 -0.03654 1.59552 A5 2.10213 0.00067 0.00000 0.02000 0.02065 2.12278 A6 2.09490 -0.00134 0.00000 -0.02514 -0.02505 2.06985 A7 1.73161 0.00108 0.00000 0.04293 0.04308 1.77469 A8 2.01809 0.00067 0.00000 -0.00160 -0.00287 2.01522 A9 1.63216 0.00044 0.00000 -0.08467 -0.08558 1.54659 A10 2.09372 -0.00074 0.00000 0.00267 0.00228 2.09601 A11 2.08617 0.00067 0.00000 0.01418 0.01589 2.10206 A12 1.70285 0.00008 0.00000 0.02857 0.02944 1.73229 A13 1.74378 -0.00051 0.00000 0.03033 0.02884 1.77262 A14 2.02745 0.00006 0.00000 -0.00536 -0.00648 2.02097 A15 2.06483 0.00043 0.00000 -0.01057 -0.01176 2.05307 A16 2.12075 -0.00169 0.00000 -0.08708 -0.08814 2.03261 A17 2.09015 0.00119 0.00000 0.08221 0.07643 2.16658 A18 1.55802 0.00049 0.00000 0.00832 0.00806 1.56608 A19 1.87451 0.00009 0.00000 0.01251 0.01125 1.88576 A20 1.74427 -0.00078 0.00000 -0.02704 -0.02670 1.71757 A21 2.20032 -0.00046 0.00000 0.01971 0.02034 2.22066 A22 1.29689 0.00019 0.00000 -0.03610 -0.03491 1.26198 A23 2.09841 0.00024 0.00000 -0.01767 -0.01758 2.08083 A24 2.31543 0.00022 0.00000 0.01623 0.01279 2.32823 A25 1.86955 0.00028 0.00000 -0.00121 -0.00164 1.86792 A26 1.56908 -0.00045 0.00000 0.01295 0.01449 1.58357 A27 1.87143 0.00044 0.00000 0.00099 -0.00274 1.86869 A28 1.57627 -0.00070 0.00000 0.05452 0.05515 1.63143 A29 1.74600 -0.00002 0.00000 -0.10121 -0.09994 1.64606 A30 2.20182 0.00008 0.00000 0.01803 0.01748 2.21930 A31 1.86098 0.00022 0.00000 0.00735 0.00647 1.86745 A32 2.09616 -0.00014 0.00000 -0.00917 -0.00833 2.08783 A33 1.92955 -0.00024 0.00000 -0.01299 -0.01274 1.91681 A34 1.87492 -0.00064 0.00000 -0.01172 -0.01106 1.86386 A35 1.97459 0.00108 0.00000 0.02540 0.02389 1.99848 A36 1.85137 0.00033 0.00000 0.00823 0.00791 1.85928 A37 1.91978 -0.00051 0.00000 0.00279 0.00245 1.92223 A38 1.90891 -0.00008 0.00000 -0.01325 -0.01182 1.89709 A39 1.98301 -0.00116 0.00000 -0.01060 -0.01002 1.97298 A40 1.92166 0.00013 0.00000 0.01464 0.01464 1.93629 A41 1.87366 0.00043 0.00000 -0.00829 -0.00874 1.86492 A42 1.92239 0.00053 0.00000 0.00519 0.00491 1.92730 A43 1.90231 0.00031 0.00000 -0.00388 -0.00407 1.89823 A44 1.85574 -0.00017 0.00000 0.00322 0.00336 1.85910 A45 1.90375 -0.00040 0.00000 0.00064 -0.00138 1.90238 A46 2.35395 0.00010 0.00000 -0.00414 -0.00317 2.35078 A47 2.02536 0.00030 0.00000 0.00368 0.00466 2.03002 A48 1.90626 -0.00016 0.00000 -0.00063 -0.00196 1.90430 A49 2.35031 0.00002 0.00000 0.00465 0.00455 2.35486 A50 2.02634 0.00014 0.00000 -0.00271 -0.00284 2.02350 A51 1.88082 0.00011 0.00000 0.00302 0.00079 1.88161 D1 -1.18828 0.00008 0.00000 -0.03573 -0.03549 -1.22377 D2 -2.94130 0.00030 0.00000 -0.03195 -0.03236 -2.97366 D3 0.60510 0.00014 0.00000 -0.01239 -0.01142 0.59368 D4 1.82347 -0.00055 0.00000 -0.16568 -0.16041 1.66306 D5 0.07045 -0.00034 0.00000 -0.16190 -0.15728 -0.08683 D6 -2.66633 -0.00049 0.00000 -0.14234 -0.13634 -2.80268 D7 0.00737 -0.00008 0.00000 0.00491 0.00333 0.01069 D8 3.01768 -0.00063 0.00000 -0.12401 -0.11876 2.89892 D9 -3.00875 0.00094 0.00000 0.14170 0.14547 -2.86328 D10 0.00156 0.00039 0.00000 0.01277 0.02338 0.02494 D11 -1.19811 -0.00103 0.00000 -0.13479 -0.13541 -1.33352 D12 1.03259 -0.00131 0.00000 -0.10760 -0.10750 0.92509 D13 2.98032 -0.00129 0.00000 -0.11601 -0.11678 2.86354 D14 2.96991 0.00052 0.00000 -0.10800 -0.10770 2.86221 D15 -1.08257 0.00024 0.00000 -0.08082 -0.07979 -1.16237 D16 0.86515 0.00025 0.00000 -0.08922 -0.08907 0.77609 D17 -0.59104 0.00085 0.00000 -0.00224 -0.00223 -0.59327 D18 -2.75659 0.00091 0.00000 -0.01261 -0.01261 -2.76920 D19 1.51354 0.00080 0.00000 -0.01944 -0.01929 1.49425 D20 1.14593 -0.00068 0.00000 -0.02557 -0.02648 1.11946 D21 -1.01961 -0.00062 0.00000 -0.03594 -0.03685 -1.05647 D22 -3.03267 -0.00072 0.00000 -0.04277 -0.04354 -3.07621 D23 2.93667 0.00067 0.00000 0.01123 0.01174 2.94841 D24 0.77112 0.00073 0.00000 0.00085 0.00137 0.77249 D25 -1.24194 0.00063 0.00000 -0.00597 -0.00532 -1.24725 D26 1.19516 -0.00009 0.00000 0.01486 0.01227 1.20743 D27 -1.81752 0.00067 0.00000 0.15444 0.15792 -1.65960 D28 2.95477 0.00014 0.00000 -0.00203 -0.00382 2.95095 D29 -0.05792 0.00090 0.00000 0.13756 0.14183 0.08391 D30 -0.61079 0.00011 0.00000 0.02722 0.02730 -0.58348 D31 2.65972 0.00087 0.00000 0.16680 0.17295 2.83267 D32 -1.03695 -0.00083 0.00000 -0.13523 -0.13523 -1.17218 D33 1.20180 -0.00091 0.00000 -0.09380 -0.09346 1.10834 D34 -2.97505 -0.00120 0.00000 -0.10304 -0.10402 -3.07908 D35 3.13686 -0.00017 0.00000 -0.12605 -0.12512 3.01174 D36 -0.90758 -0.00025 0.00000 -0.08462 -0.08335 -0.99093 D37 1.19876 -0.00054 0.00000 -0.09386 -0.09391 1.10485 D38 1.07137 -0.00013 0.00000 -0.13561 -0.13487 0.93650 D39 -2.97307 -0.00021 0.00000 -0.09418 -0.09310 -3.06617 D40 -0.86674 -0.00049 0.00000 -0.10342 -0.10366 -0.97040 D41 2.73511 0.00055 0.00000 -0.02796 -0.02904 2.70607 D42 -1.53538 0.00046 0.00000 -0.03159 -0.03233 -1.56772 D43 0.57313 0.00060 0.00000 -0.04044 -0.04009 0.53304 D44 0.99295 0.00016 0.00000 0.04984 0.05061 1.04357 D45 3.00564 0.00007 0.00000 0.04621 0.04733 3.05297 D46 -1.16903 0.00021 0.00000 0.03736 0.03957 -1.12946 D47 -0.81482 0.00033 0.00000 0.00188 0.00258 -0.81224 D48 1.19787 0.00024 0.00000 -0.00175 -0.00071 1.19716 D49 -2.97681 0.00037 0.00000 -0.01060 -0.00846 -2.98527 D50 0.01180 -0.00108 0.00000 0.10711 0.10672 0.11853 D51 -1.79481 -0.00056 0.00000 0.02467 0.02502 -1.76979 D52 1.86956 -0.00084 0.00000 -0.00300 -0.00321 1.86635 D53 1.79594 -0.00058 0.00000 0.13774 0.13718 1.93311 D54 -0.01067 -0.00005 0.00000 0.05530 0.05547 0.04480 D55 -2.62949 -0.00033 0.00000 0.02763 0.02724 -2.60225 D56 0.00721 -0.00060 0.00000 0.16043 0.16064 0.16786 D57 -1.79940 -0.00008 0.00000 0.07799 0.07894 -1.72046 D58 1.86497 -0.00035 0.00000 0.05032 0.05070 1.91568 D59 -1.84882 -0.00036 0.00000 0.13290 0.13289 -1.71593 D60 2.62775 0.00017 0.00000 0.05046 0.05119 2.67894 D61 0.00894 -0.00011 0.00000 0.02279 0.02295 0.03189 D62 -1.91240 -0.00010 0.00000 -0.08696 -0.08636 -1.99876 D63 1.24716 -0.00014 0.00000 -0.10054 -0.10034 1.14682 D64 2.71278 -0.00026 0.00000 -0.07653 -0.07647 2.63631 D65 -0.41084 -0.00030 0.00000 -0.09011 -0.09045 -0.50129 D66 0.03920 -0.00023 0.00000 -0.08454 -0.08518 -0.04598 D67 -3.08442 -0.00027 0.00000 -0.09813 -0.09916 3.09960 D68 -2.31909 -0.00036 0.00000 -0.10750 -0.10511 -2.42420 D69 0.84047 -0.00040 0.00000 -0.12108 -0.11909 0.72138 D70 1.89187 0.00095 0.00000 0.00997 0.00804 1.89991 D71 -1.27679 0.00102 0.00000 0.07445 0.07276 -1.20403 D72 -0.05440 0.00041 0.00000 0.04617 0.04633 -0.00807 D73 3.06013 0.00048 0.00000 0.11066 0.11104 -3.11202 D74 -2.71125 0.00008 0.00000 0.01115 0.01179 -2.69946 D75 0.40327 0.00015 0.00000 0.07563 0.07651 0.47978 D76 0.00741 0.00047 0.00000 0.04887 0.04818 0.05558 D77 2.17256 0.00020 0.00000 0.06436 0.06383 2.23639 D78 -2.08096 0.00047 0.00000 0.06893 0.06829 -2.01268 D79 -2.15993 0.00038 0.00000 0.04520 0.04536 -2.11457 D80 0.00522 0.00010 0.00000 0.06070 0.06102 0.06624 D81 2.03489 0.00037 0.00000 0.06526 0.06547 2.10035 D82 2.09653 0.00031 0.00000 0.04134 0.04126 2.13780 D83 -2.02150 0.00004 0.00000 0.05683 0.05692 -1.96458 D84 0.00816 0.00031 0.00000 0.06139 0.06137 0.06954 D85 -0.07318 0.00049 0.00000 0.11322 0.11387 0.04069 D86 3.05424 0.00052 0.00000 0.12386 0.12488 -3.10406 D87 0.07892 -0.00055 0.00000 -0.09912 -0.09977 -0.02085 D88 -3.04124 -0.00060 0.00000 -0.15031 -0.15084 3.09110 Item Value Threshold Converged? Maximum Force 0.007450 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.353746 0.001800 NO RMS Displacement 0.085047 0.001200 NO Predicted change in Energy=-3.405456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505865 -0.452967 -0.522593 2 6 0 -1.638533 -1.196845 0.313373 3 6 0 -1.532125 1.524102 0.348491 4 6 0 -2.445144 0.948802 -0.489707 5 1 0 -3.012284 -0.996529 -1.333068 6 1 0 -2.953877 1.481247 -1.308277 7 6 0 0.057435 -0.632633 -0.854769 8 1 0 -0.238658 -1.351720 -1.622552 9 6 0 0.066559 0.767336 -0.960323 10 1 0 -0.256794 1.365316 -1.812058 11 1 0 -1.321743 2.603667 0.279163 12 1 0 -1.536362 -2.287610 0.213708 13 6 0 -1.185934 0.876935 1.648727 14 1 0 -0.157682 1.196626 1.971914 15 1 0 -1.903912 1.283411 2.415954 16 6 0 -1.285135 -0.641614 1.644115 17 1 0 -0.334053 -1.097682 2.029616 18 1 0 -2.101329 -0.953599 2.355441 19 6 0 1.126361 -1.004484 0.118518 20 6 0 1.168126 1.262357 -0.089246 21 8 0 1.795193 0.162286 0.532243 22 8 0 1.520952 -2.053916 0.600486 23 8 0 1.599986 2.363318 0.212212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415789 0.000000 3 C 2.369759 2.723253 0.000000 4 C 1.403469 2.428860 1.366436 0.000000 5 H 1.099449 2.153621 3.372253 2.194816 0.000000 6 H 2.135229 3.395889 2.183597 1.101075 2.478588 7 C 2.590970 2.135228 2.937012 2.982801 3.127996 8 H 2.675424 2.394043 3.718658 3.382945 2.811221 9 C 2.880645 2.896144 2.200337 2.561847 3.567833 10 H 3.166575 3.604349 2.513893 2.590555 3.660665 11 H 3.374607 3.813846 1.102056 2.142841 4.291693 12 H 2.201815 1.100064 3.814097 3.434391 2.497549 13 C 2.868012 2.507704 1.493080 2.482675 3.966928 14 H 3.802327 3.266861 2.152170 3.369492 4.886878 15 H 3.465894 3.262352 2.114370 2.974519 4.525680 16 C 2.494072 1.484603 2.535738 2.903143 3.460148 17 H 3.412652 2.158006 3.336960 3.871923 4.300092 18 H 2.949129 2.107934 3.238956 3.439797 3.799576 19 C 3.729378 2.778419 3.676164 4.115934 4.385835 20 C 4.077787 3.753281 2.747996 3.648891 4.911770 21 O 4.471054 3.699408 3.599911 4.432093 5.285269 22 O 4.476561 3.286237 4.710307 5.092617 5.040528 23 O 5.032834 4.813834 3.245455 4.342421 5.911809 6 7 8 9 10 6 H 0.000000 7 C 3.707042 0.000000 8 H 3.936609 1.092816 0.000000 9 C 3.123104 1.403972 2.241005 0.000000 10 H 2.746179 2.237620 2.723697 1.089766 0.000000 11 H 2.538436 3.696156 4.520473 2.614540 2.653457 12 H 4.304658 2.533926 2.435524 3.644229 4.368626 13 C 3.497812 3.176831 4.070074 2.896187 3.616470 14 H 4.319649 3.373811 4.406905 2.971967 3.789027 15 H 3.874463 4.267989 5.101619 3.943138 4.538259 16 C 4.000982 2.836723 3.502924 3.255045 4.126789 17 H 4.965469 2.947746 3.662235 3.546621 4.564076 18 H 4.480864 3.881845 4.410495 4.319218 5.113484 19 C 4.986276 1.492704 2.239458 2.329468 3.355025 20 C 4.304052 2.326081 3.341178 1.489051 2.238097 21 O 5.261259 2.361250 3.327447 2.362629 3.339712 22 O 6.013722 2.505932 2.920822 3.537067 4.546636 23 O 4.881353 3.534633 4.533042 2.504674 2.922551 11 12 13 14 15 11 H 0.000000 12 H 4.896421 0.000000 13 C 2.208110 3.492339 0.000000 14 H 2.490021 4.139076 1.124257 0.000000 15 H 2.578347 4.211553 1.126655 1.803890 0.000000 16 C 3.520835 2.195105 1.521793 2.181221 2.164334 17 H 4.211840 2.481733 2.184008 2.301800 2.878075 18 H 4.191995 2.585690 2.165236 2.923751 2.246519 19 C 4.363229 2.957291 3.350819 3.150989 4.437931 20 C 2.852067 4.473065 2.951390 2.451626 3.964074 21 O 3.967327 4.147616 3.262573 2.637468 4.299845 22 O 5.466007 3.090531 4.125037 3.907000 5.115014 23 O 2.932363 5.609618 3.469044 2.747203 4.277848 16 17 18 19 20 16 C 0.000000 17 H 1.123016 0.000000 18 H 1.126717 1.802827 0.000000 19 C 2.876532 2.407030 3.927390 0.000000 20 C 3.556422 3.509402 4.645028 2.276725 0.000000 21 O 3.372082 2.891943 4.444337 1.407073 1.410538 22 O 3.310269 2.529395 4.172707 1.220370 3.405567 23 O 4.404984 4.361420 5.412495 3.402232 1.220448 21 22 23 21 O 0.000000 22 O 2.234147 0.000000 23 O 2.232726 4.434969 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 2.281204 0.502484 -0.737867 2 6 0 1.398773 1.334885 -0.007877 3 6 0 1.263663 -1.367101 0.303778 4 6 0 2.205290 -0.887949 -0.562767 5 1 0 2.815318 0.955899 -1.585171 6 1 0 2.730957 -1.505633 -1.307419 7 6 0 -0.269985 0.665698 -1.159673 8 1 0 0.054508 1.299638 -1.988572 9 6 0 -0.290486 -0.737590 -1.120939 10 1 0 0.050126 -1.422520 -1.897111 11 1 0 1.044263 -2.446494 0.339852 12 1 0 1.310533 2.410286 -0.222040 13 6 0 0.888349 -0.586854 1.520183 14 1 0 -0.151640 -0.864003 1.845091 15 1 0 1.580693 -0.917329 2.345287 16 6 0 1.003137 0.922366 1.362286 17 1 0 0.046485 1.422681 1.671586 18 1 0 1.802533 1.300026 2.060733 19 6 0 -1.361511 1.143691 -0.260641 20 6 0 -1.420667 -1.132125 -0.235330 21 8 0 -2.053382 0.030700 0.251629 22 8 0 -1.758517 2.240067 0.099426 23 8 0 -1.871899 -2.192964 0.165301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2067865 0.9129077 0.6973663 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 472.5451460494 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=895364. SCF Done: E(RAM1) = -0.459970996969E-01 A.U. after 16 cycles Convg = 0.3288D-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 0.015059564 -0.020313633 0.010940438 2 6 -0.018173876 0.016374172 -0.011666796 3 6 0.010387237 0.013395276 0.017212792 4 6 -0.016779545 -0.025470264 -0.021442519 5 1 -0.004582907 0.003623601 0.000630912 6 1 -0.000742263 0.005321655 0.003829467 7 6 0.002990350 -0.004686560 0.001241283 8 1 -0.000856825 0.001184440 -0.001283808 9 6 0.011917708 0.003421797 0.001789827 10 1 -0.003027864 0.000120047 -0.000216970 11 1 0.002860979 0.000841044 0.000323166 12 1 -0.001069255 -0.000412470 -0.002218592 13 6 0.000866286 0.003114643 0.000433040 14 1 0.000080961 -0.000296559 -0.000140074 15 1 0.000557336 0.000431290 0.000201669 16 6 -0.001799075 0.002939779 0.001532891 17 1 0.000089049 0.000141706 0.000164943 18 1 0.000492288 -0.000459471 0.000922245 19 6 0.001650193 0.000482745 -0.003559944 20 6 -0.001637449 0.000185604 0.001302304 21 8 -0.000372825 0.000234007 0.001347620 22 8 0.000858487 -0.000811070 -0.000156922 23 8 0.001231445 0.000638220 -0.001186969 ------------------------------------------------------------------- Cartesian Forces: Max 0.025470264 RMS 0.007437380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025493879 RMS 0.003079903 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 --- -0.07184 -0.00413 0.00140 0.00381 0.00532 Eigenvalues --- 0.00757 0.01126 0.01363 0.01687 0.01904 Eigenvalues --- 0.02073 0.02234 0.02490 0.02612 0.02874 Eigenvalues --- 0.03137 0.03206 0.03237 0.03545 0.03569 Eigenvalues --- 0.03644 0.03804 0.03816 0.04292 0.05114 Eigenvalues --- 0.05830 0.06183 0.06327 0.06560 0.07023 Eigenvalues --- 0.07330 0.07419 0.08211 0.09441 0.10153 Eigenvalues --- 0.12173 0.14331 0.15215 0.15757 0.18392 Eigenvalues --- 0.24076 0.26173 0.26443 0.29125 0.29492 Eigenvalues --- 0.29595 0.30468 0.31906 0.32169 0.32258 Eigenvalues --- 0.32423 0.32880 0.33068 0.35011 0.35671 Eigenvalues --- 0.37027 0.37203 0.38401 0.41099 0.45813 Eigenvalues --- 0.56918 1.18660 1.19417 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 0.59742 0.53015 0.24237 0.14667 -0.13765 R7 R1 D2 D60 D55 1 -0.11602 -0.10960 0.10888 0.10555 -0.10413 RFO step: Lambda0=9.608222959D-05 Lambda=-9.46645259D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.06656341 RMS(Int)= 0.00272321 Iteration 2 RMS(Cart)= 0.00302277 RMS(Int)= 0.00077005 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00077003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67545 -0.01821 0.00000 -0.05862 -0.05922 2.61624 R2 2.65217 -0.00172 0.00000 -0.02792 -0.02885 2.62332 R3 2.07766 -0.00015 0.00000 -0.00055 -0.00055 2.07711 R4 4.03500 0.00513 0.00000 0.03306 0.03195 4.06694 R5 2.07882 -0.00009 0.00000 0.01603 0.01589 2.09471 R6 2.80549 0.00559 0.00000 0.01310 0.01360 2.81910 R7 2.58219 0.02549 0.00000 0.09780 0.09750 2.67969 R8 4.15803 0.00326 0.00000 -0.04368 -0.04402 4.11401 R9 2.08258 0.00135 0.00000 -0.00190 -0.00190 2.08069 R10 2.82151 -0.00383 0.00000 -0.01445 -0.01423 2.80728 R11 2.08073 0.00007 0.00000 -0.00426 -0.00426 2.07647 R12 2.06512 0.00035 0.00000 0.00361 0.00361 2.06873 R13 2.65312 0.00271 0.00000 0.02123 0.02122 2.67434 R14 4.78843 0.00198 0.00000 0.02054 0.02180 4.81023 R15 2.82080 0.00006 0.00000 -0.00343 -0.00380 2.81700 R16 2.05936 0.00113 0.00000 0.00217 0.00217 2.06153 R17 2.81390 -0.00065 0.00000 -0.01089 -0.01063 2.80327 R18 2.12454 -0.00005 0.00000 0.00117 0.00117 2.12571 R19 2.12907 -0.00006 0.00000 -0.00144 -0.00144 2.12763 R20 2.87577 -0.00061 0.00000 0.00107 0.00199 2.87776 R21 2.12219 0.00007 0.00000 0.00051 0.00051 2.12270 R22 2.12919 0.00035 0.00000 0.00026 0.00026 2.12945 R23 2.65898 0.00153 0.00000 0.00601 0.00597 2.66495 R24 2.30617 0.00091 0.00000 0.00058 0.00058 2.30675 R25 2.66553 0.00067 0.00000 -0.00086 -0.00059 2.66494 R26 2.30631 0.00072 0.00000 0.00059 0.00059 2.30690 A1 2.07652 0.00099 0.00000 -0.01714 -0.01790 2.05862 A2 2.04618 0.00432 0.00000 0.06317 0.06364 2.10982 A3 2.13057 -0.00496 0.00000 -0.04126 -0.04114 2.08943 A4 1.59552 0.00494 0.00000 0.07530 0.07661 1.67213 A5 2.12278 -0.00331 0.00000 -0.04572 -0.04684 2.07594 A6 2.06985 0.00315 0.00000 0.01851 0.01896 2.08880 A7 1.77469 -0.00338 0.00000 -0.05103 -0.05282 1.72187 A8 2.01522 0.00002 0.00000 0.01937 0.02007 2.03529 A9 1.54659 -0.00020 0.00000 0.03180 0.03126 1.57784 A10 2.09601 0.00385 0.00000 0.02566 0.02509 2.12110 A11 2.10206 -0.00288 0.00000 -0.00953 -0.00885 2.09322 A12 1.73229 -0.00098 0.00000 -0.00779 -0.00726 1.72503 A13 1.77262 0.00118 0.00000 -0.02653 -0.02802 1.74460 A14 2.02097 -0.00089 0.00000 -0.01457 -0.01444 2.00653 A15 2.05307 -0.00165 0.00000 0.00848 0.00801 2.06108 A16 2.03261 0.00604 0.00000 0.09582 0.09618 2.12879 A17 2.16658 -0.00417 0.00000 -0.10205 -0.10198 2.06460 A18 1.56608 -0.00096 0.00000 0.00470 0.00358 1.56966 A19 1.88576 -0.00088 0.00000 -0.03418 -0.03464 1.85112 A20 1.71757 0.00341 0.00000 0.08552 0.08603 1.80360 A21 2.22066 0.00065 0.00000 -0.02519 -0.02541 2.19525 A22 1.26198 -0.00029 0.00000 -0.01540 -0.01602 1.24596 A23 2.08083 0.00061 0.00000 0.01556 0.01403 2.09485 A24 2.32823 -0.00092 0.00000 -0.03609 -0.03904 2.28918 A25 1.86792 -0.00177 0.00000 -0.01285 -0.01263 1.85529 A26 1.58357 0.00277 0.00000 0.10977 0.11107 1.69464 A27 1.86869 -0.00078 0.00000 0.01324 0.01073 1.87942 A28 1.63143 0.00065 0.00000 -0.02505 -0.02494 1.60648 A29 1.64606 -0.00006 0.00000 0.01277 0.01387 1.65993 A30 2.21930 -0.00218 0.00000 -0.04090 -0.04000 2.17930 A31 1.86745 0.00187 0.00000 0.01033 0.00943 1.87688 A32 2.08783 0.00047 0.00000 0.03527 0.03555 2.12338 A33 1.91681 0.00009 0.00000 -0.00419 -0.00428 1.91253 A34 1.86386 0.00182 0.00000 0.01555 0.01615 1.88001 A35 1.99848 -0.00304 0.00000 -0.01954 -0.02046 1.97802 A36 1.85928 -0.00058 0.00000 0.00060 0.00045 1.85973 A37 1.92223 0.00184 0.00000 0.00235 0.00217 1.92440 A38 1.89709 0.00001 0.00000 0.00714 0.00778 1.90487 A39 1.97298 0.00283 0.00000 0.00517 0.00429 1.97728 A40 1.93629 -0.00006 0.00000 -0.00166 -0.00108 1.93521 A41 1.86492 -0.00124 0.00000 0.00303 0.00292 1.86784 A42 1.92730 -0.00202 0.00000 -0.00914 -0.00941 1.91789 A43 1.89823 0.00025 0.00000 0.00821 0.00897 1.90720 A44 1.85910 0.00013 0.00000 -0.00553 -0.00563 1.85347 A45 1.90238 0.00050 0.00000 0.00108 -0.00006 1.90231 A46 2.35078 -0.00013 0.00000 0.00485 0.00537 2.35615 A47 2.03002 -0.00037 0.00000 -0.00587 -0.00536 2.02466 A48 1.90430 -0.00120 0.00000 -0.00694 -0.00710 1.89719 A49 2.35486 0.00047 0.00000 0.00335 0.00344 2.35829 A50 2.02350 0.00076 0.00000 0.00351 0.00356 2.02706 A51 1.88161 0.00063 0.00000 0.00500 0.00420 1.88581 D1 -1.22377 0.00077 0.00000 0.01627 0.01577 -1.20800 D2 -2.97366 -0.00011 0.00000 -0.01258 -0.01185 -2.98551 D3 0.59368 0.00020 0.00000 0.00336 0.00332 0.59701 D4 1.66306 0.00151 0.00000 0.03016 0.03000 1.69306 D5 -0.08683 0.00062 0.00000 0.00131 0.00238 -0.08445 D6 -2.80268 0.00094 0.00000 0.01726 0.01755 -2.78513 D7 0.01069 0.00017 0.00000 0.03528 0.03511 0.04580 D8 2.89892 0.00044 0.00000 0.02867 0.02880 2.92772 D9 -2.86328 -0.00206 0.00000 0.00464 0.00512 -2.85816 D10 0.02494 -0.00180 0.00000 -0.00196 -0.00118 0.02376 D11 -1.33352 0.00429 0.00000 -0.02252 -0.02285 -1.35637 D12 0.92509 0.00436 0.00000 -0.05681 -0.05703 0.86806 D13 2.86354 0.00357 0.00000 -0.04578 -0.04736 2.81618 D14 2.86221 0.00029 0.00000 -0.05313 -0.05177 2.81044 D15 -1.16237 0.00036 0.00000 -0.08742 -0.08595 -1.24832 D16 0.77609 -0.00043 0.00000 -0.07639 -0.07629 0.69980 D17 -0.59327 -0.00318 0.00000 -0.06730 -0.06812 -0.66139 D18 -2.76920 -0.00260 0.00000 -0.05781 -0.05806 -2.82725 D19 1.49425 -0.00202 0.00000 -0.05209 -0.05246 1.44179 D20 1.11946 0.00156 0.00000 -0.00317 -0.00406 1.11539 D21 -1.05647 0.00213 0.00000 0.00633 0.00600 -1.05046 D22 -3.07621 0.00272 0.00000 0.01204 0.01160 -3.06461 D23 2.94841 -0.00202 0.00000 -0.03662 -0.03727 2.91114 D24 0.77249 -0.00144 0.00000 -0.02713 -0.02720 0.74528 D25 -1.24725 -0.00086 0.00000 -0.02142 -0.02160 -1.26886 D26 1.20743 0.00013 0.00000 -0.03275 -0.03474 1.17270 D27 -1.65960 -0.00180 0.00000 -0.05849 -0.05933 -1.71893 D28 2.95095 -0.00083 0.00000 -0.02123 -0.02183 2.92911 D29 0.08391 -0.00275 0.00000 -0.04697 -0.04642 0.03749 D30 -0.58348 -0.00082 0.00000 -0.01981 -0.01966 -0.60315 D31 2.83267 -0.00274 0.00000 -0.04555 -0.04426 2.78841 D32 -1.17218 0.00519 0.00000 -0.02902 -0.03016 -1.20234 D33 1.10834 0.00282 0.00000 -0.08095 -0.08160 1.02673 D34 -3.07908 0.00336 0.00000 -0.04697 -0.04739 -3.12646 D35 3.01174 0.00138 0.00000 -0.06011 -0.06069 2.95105 D36 -0.99093 -0.00099 0.00000 -0.11204 -0.11214 -1.10306 D37 1.10485 -0.00044 0.00000 -0.07805 -0.07792 1.02693 D38 0.93650 0.00230 0.00000 -0.03416 -0.03534 0.90116 D39 -3.06617 -0.00007 0.00000 -0.08609 -0.08679 3.13023 D40 -0.97040 0.00048 0.00000 -0.05211 -0.05257 -1.02296 D41 2.70607 -0.00150 0.00000 -0.06017 -0.06076 2.64531 D42 -1.56772 -0.00115 0.00000 -0.05318 -0.05365 -1.62137 D43 0.53304 -0.00174 0.00000 -0.04527 -0.04531 0.48773 D44 1.04357 -0.00123 0.00000 -0.07935 -0.07863 0.96494 D45 3.05297 -0.00088 0.00000 -0.07235 -0.07151 2.98145 D46 -1.12946 -0.00147 0.00000 -0.06444 -0.06318 -1.19264 D47 -0.81224 -0.00043 0.00000 -0.05015 -0.05022 -0.86246 D48 1.19716 -0.00009 0.00000 -0.04316 -0.04311 1.15406 D49 -2.98527 -0.00067 0.00000 -0.03525 -0.03477 -3.02004 D50 0.11853 0.00174 0.00000 0.08755 0.08719 0.20572 D51 -1.76979 0.00279 0.00000 0.13360 0.13365 -1.63614 D52 1.86635 0.00208 0.00000 0.11033 0.11024 1.97658 D53 1.93311 0.00002 0.00000 0.05118 0.05091 1.98403 D54 0.04480 0.00107 0.00000 0.09723 0.09737 0.14217 D55 -2.60225 0.00036 0.00000 0.07396 0.07396 -2.52829 D56 0.16786 0.00067 0.00000 0.13976 0.13769 0.30555 D57 -1.72046 0.00172 0.00000 0.18581 0.18415 -1.53631 D58 1.91568 0.00101 0.00000 0.16253 0.16074 2.07641 D59 -1.71593 -0.00100 0.00000 0.01041 0.00997 -1.70596 D60 2.67894 0.00005 0.00000 0.05646 0.05643 2.73537 D61 0.03189 -0.00066 0.00000 0.03319 0.03302 0.06491 D62 -1.99876 0.00088 0.00000 -0.05797 -0.05727 -2.05603 D63 1.14682 0.00050 0.00000 -0.07468 -0.07382 1.07300 D64 2.63631 -0.00008 0.00000 -0.11537 -0.11606 2.52025 D65 -0.50129 -0.00046 0.00000 -0.13208 -0.13262 -0.63391 D66 -0.04598 0.00075 0.00000 -0.06533 -0.06500 -0.11098 D67 3.09960 0.00038 0.00000 -0.08204 -0.08155 3.01805 D68 -2.42420 0.00110 0.00000 -0.07139 -0.07214 -2.49634 D69 0.72138 0.00072 0.00000 -0.08810 -0.08869 0.63269 D70 1.89991 -0.00010 0.00000 0.02975 0.02780 1.92771 D71 -1.20403 -0.00111 0.00000 0.03275 0.03151 -1.17253 D72 -0.00807 0.00039 0.00000 0.00927 0.00947 0.00140 D73 -3.11202 -0.00061 0.00000 0.01228 0.01319 -3.09883 D74 -2.69946 0.00069 0.00000 0.01308 0.01213 -2.68733 D75 0.47978 -0.00032 0.00000 0.01609 0.01584 0.49562 D76 0.05558 -0.00108 0.00000 0.05911 0.05855 0.11413 D77 2.23639 -0.00060 0.00000 0.05368 0.05301 2.28940 D78 -2.01268 -0.00144 0.00000 0.04664 0.04610 -1.96658 D79 -2.11457 -0.00038 0.00000 0.07758 0.07764 -2.03693 D80 0.06624 0.00010 0.00000 0.07215 0.07210 0.13834 D81 2.10035 -0.00074 0.00000 0.06511 0.06519 2.16554 D82 2.13780 -0.00072 0.00000 0.07142 0.07133 2.20912 D83 -1.96458 -0.00024 0.00000 0.06599 0.06579 -1.89879 D84 0.06954 -0.00108 0.00000 0.05895 0.05888 0.12841 D85 0.04069 -0.00043 0.00000 0.07137 0.07190 0.11259 D86 -3.10406 -0.00013 0.00000 0.08465 0.08495 -3.01911 D87 -0.02085 0.00006 0.00000 -0.05049 -0.05070 -0.07155 D88 3.09110 0.00085 0.00000 -0.05281 -0.05357 3.03754 Item Value Threshold Converged? Maximum Force 0.025494 0.000450 NO RMS Force 0.003080 0.000300 NO Maximum Displacement 0.299220 0.001800 NO RMS Displacement 0.066939 0.001200 NO Predicted change in Energy=-6.613495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554380 -0.469001 -0.545026 2 6 0 -1.694579 -1.191280 0.264766 3 6 0 -1.514878 1.506835 0.353454 4 6 0 -2.492263 0.916617 -0.487482 5 1 0 -3.099039 -0.956354 -1.365989 6 1 0 -2.992666 1.552805 -1.230628 7 6 0 0.101494 -0.657580 -0.793992 8 1 0 -0.145181 -1.383191 -1.575697 9 6 0 0.070578 0.750483 -0.932537 10 1 0 -0.324309 1.283360 -1.798681 11 1 0 -1.280055 2.581099 0.297480 12 1 0 -1.622379 -2.288708 0.126368 13 6 0 -1.143385 0.849648 1.632887 14 1 0 -0.080550 1.108564 1.894973 15 1 0 -1.789724 1.288337 2.443710 16 6 0 -1.327733 -0.661831 1.610344 17 1 0 -0.402413 -1.165475 2.000087 18 1 0 -2.160364 -0.945548 2.314642 19 6 0 1.181829 -0.957718 0.188329 20 6 0 1.178367 1.304394 -0.116118 21 8 0 1.863014 0.236916 0.500723 22 8 0 1.574825 -1.962775 0.758827 23 8 0 1.578975 2.426205 0.150927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384452 0.000000 3 C 2.406607 2.705547 0.000000 4 C 1.388203 2.376006 1.418031 0.000000 5 H 1.099158 2.164963 3.396079 2.155916 0.000000 6 H 2.179415 3.383968 2.166861 1.098820 2.515059 7 C 2.674175 2.152134 2.934959 3.049528 3.264944 8 H 2.775295 2.413456 3.734962 3.461520 2.991897 9 C 2.920224 2.884399 2.177043 2.606498 3.625968 10 H 3.100909 3.501328 2.469632 2.560034 3.592029 11 H 3.411280 3.795227 1.101053 2.203660 4.311544 12 H 2.151913 1.108474 3.803850 3.377516 2.486529 13 C 2.910850 2.518126 1.485548 2.513946 4.009924 14 H 3.816037 3.248376 2.142942 3.395482 4.899903 15 H 3.550419 3.302325 2.119540 3.037041 4.611589 16 C 2.487461 1.491801 2.513545 2.872020 3.476036 17 H 3.404943 2.163723 3.330198 3.858831 4.318101 18 H 2.925755 2.116442 3.205790 3.380785 3.798457 19 C 3.838737 2.886887 3.656982 4.179570 4.554310 20 C 4.154791 3.824563 2.741359 3.709692 4.996936 21 O 4.594048 3.840818 3.611722 4.517409 5.434195 22 O 4.580581 3.395335 4.663559 5.136671 5.231896 23 O 5.094231 4.880093 3.233912 4.388782 5.968799 6 7 8 9 10 6 H 0.000000 7 C 3.827568 0.000000 8 H 4.104548 1.094725 0.000000 9 C 3.180573 1.415200 2.238921 0.000000 10 H 2.741426 2.226647 2.681847 1.090917 0.000000 11 H 2.515062 3.686330 4.529054 2.586177 2.644139 12 H 4.298413 2.545462 2.428806 3.636490 4.260337 13 C 3.480516 3.116280 4.034475 2.839884 3.554526 14 H 4.295015 3.222257 4.273005 2.854099 3.705814 15 H 3.875277 4.224454 5.098746 3.892179 4.488357 16 C 3.968342 2.797059 3.474139 3.227406 4.051183 17 H 4.953381 2.884225 3.591628 3.534812 4.520347 18 H 4.416269 3.855195 4.403093 4.289265 5.025789 19 C 5.073714 1.490691 2.248059 2.325762 3.352475 20 C 4.324507 2.338485 3.332456 1.483427 2.255991 21 O 5.320410 2.362067 3.311965 2.351768 3.341659 22 O 6.097476 2.507087 2.957083 3.533446 4.548071 23 O 4.855041 3.547612 4.523875 2.501440 2.954582 11 12 13 14 15 11 H 0.000000 12 H 4.884822 0.000000 13 C 2.190871 3.514017 0.000000 14 H 2.481765 4.128760 1.124875 0.000000 15 H 2.556814 4.265364 1.125894 1.804081 0.000000 16 C 3.498926 2.221650 1.522846 2.184211 2.170505 17 H 4.207843 2.502157 2.178209 2.299108 2.853529 18 H 4.157057 2.623366 2.172962 2.953155 2.268099 19 C 4.312309 3.104666 3.280234 2.962390 4.354496 20 C 2.800871 4.562166 2.942167 2.380695 3.919508 21 O 3.926243 4.320518 3.270423 2.545809 4.268862 22 O 5.386091 3.275416 4.007788 3.669362 4.972801 23 O 2.866971 5.699094 3.477496 2.744430 4.230807 16 17 18 19 20 16 C 0.000000 17 H 1.123287 0.000000 18 H 1.126856 1.799362 0.000000 19 C 2.899582 2.415668 3.961263 0.000000 20 C 3.623155 3.616275 4.702973 2.282510 0.000000 21 O 3.495693 3.057278 4.569036 1.410231 1.410228 22 O 3.292777 2.466958 4.172164 1.220677 3.405452 23 O 4.484954 4.499495 5.480240 3.407353 1.220762 21 22 23 21 O 0.000000 22 O 2.233452 0.000000 23 O 2.235178 4.430880 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 2.374620 0.378936 -0.740743 2 6 0 1.529214 1.258976 -0.086888 3 6 0 1.178452 -1.382668 0.380725 4 6 0 2.224083 -0.977599 -0.487254 5 1 0 2.981507 0.709431 -1.595499 6 1 0 2.713733 -1.742831 -1.105371 7 6 0 -0.252033 0.676455 -1.144957 8 1 0 0.070928 1.264602 -2.009943 9 6 0 -0.303214 -0.736207 -1.077446 10 1 0 0.092646 -1.411589 -1.837217 11 1 0 0.879687 -2.438760 0.468635 12 1 0 1.531156 2.326503 -0.385381 13 6 0 0.796844 -0.525157 1.532203 14 1 0 -0.289828 -0.683239 1.776129 15 1 0 1.381100 -0.875369 2.428659 16 6 0 1.075684 0.954013 1.301196 17 1 0 0.168421 1.560121 1.568180 18 1 0 1.895017 1.291246 1.997452 19 6 0 -1.350658 1.177186 -0.270627 20 6 0 -1.475631 -1.101760 -0.245360 21 8 0 -2.117029 0.081130 0.176686 22 8 0 -1.703214 2.275393 0.128995 23 8 0 -1.955823 -2.148169 0.160476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243939 0.8923659 0.6827500 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.5714474253 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=895364. SCF Done: E(RAM1) = -0.469510556406E-01 A.U. after 15 cycles Convg = 0.6916D-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 -0.004535105 0.005991988 -0.010760707 2 6 0.010947394 -0.014055944 0.008967036 3 6 -0.013139023 -0.011971515 -0.013798267 4 6 0.019383314 0.019662456 0.009251501 5 1 -0.003499740 -0.001330098 0.001538943 6 1 -0.003680016 -0.001391289 0.000669324 7 6 -0.003782372 0.002301054 0.002149566 8 1 -0.000843700 0.000871398 0.001469263 9 6 -0.002005708 0.000102011 0.000187160 10 1 0.001002579 0.001620554 -0.000582296 11 1 -0.001242311 0.000329141 -0.002754073 12 1 0.001603423 0.003190752 0.002425501 13 6 -0.001543221 -0.001965349 0.000983738 14 1 -0.000515613 -0.000500459 0.001584083 15 1 0.000266939 -0.000094041 0.000191813 16 6 -0.002128782 -0.000836343 0.000794738 17 1 -0.000317855 -0.000558540 -0.000387736 18 1 0.000274872 0.000398819 0.000116823 19 6 0.001748948 -0.000485884 -0.003153090 20 6 0.000803453 -0.001242058 0.000420422 21 8 -0.001246313 0.000154899 0.003555676 22 8 0.001241067 -0.000091536 -0.001394997 23 8 0.001207772 -0.000100017 -0.001474419 ------------------------------------------------------------------- Cartesian Forces: Max 0.019662456 RMS 0.005483053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019292716 RMS 0.002304606 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 --- -0.07204 -0.00638 0.00148 0.00429 0.00652 Eigenvalues --- 0.00771 0.01158 0.01388 0.01634 0.01895 Eigenvalues --- 0.02074 0.02211 0.02506 0.02613 0.02885 Eigenvalues --- 0.03134 0.03216 0.03272 0.03550 0.03570 Eigenvalues --- 0.03650 0.03801 0.03861 0.04325 0.05115 Eigenvalues --- 0.05989 0.06169 0.06489 0.06793 0.07030 Eigenvalues --- 0.07424 0.07445 0.08331 0.09567 0.10183 Eigenvalues --- 0.12244 0.14331 0.15241 0.15796 0.18402 Eigenvalues --- 0.24179 0.26208 0.26498 0.29103 0.29479 Eigenvalues --- 0.29577 0.31384 0.31907 0.32170 0.32258 Eigenvalues --- 0.32453 0.32879 0.33076 0.35566 0.36715 Eigenvalues --- 0.37013 0.37546 0.38574 0.41093 0.45814 Eigenvalues --- 0.56957 1.18657 1.19422 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.59973 -0.52919 -0.23898 -0.14459 0.13717 R1 R7 D2 D55 D24 1 0.11366 0.11194 -0.10677 0.10612 0.10289 RFO step: Lambda0=8.527347077D-06 Lambda=-7.92422481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09571047 RMS(Int)= 0.00340018 Iteration 2 RMS(Cart)= 0.00502854 RMS(Int)= 0.00096826 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00096823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61624 0.01283 0.00000 0.05613 0.05620 2.67243 R2 2.62332 0.00529 0.00000 0.04684 0.04695 2.67028 R3 2.07711 0.00117 0.00000 -0.00176 -0.00176 2.07535 R4 4.06694 -0.00118 0.00000 0.04427 0.04429 4.11123 R5 2.09471 -0.00283 0.00000 -0.01860 -0.01905 2.07566 R6 2.81910 -0.00270 0.00000 -0.00391 -0.00476 2.81433 R7 2.67969 -0.01929 0.00000 -0.09861 -0.09860 2.58109 R8 4.11401 -0.00092 0.00000 0.00395 0.00371 4.11772 R9 2.08069 0.00020 0.00000 0.00810 0.00810 2.08879 R10 2.80728 0.00539 0.00000 0.01706 0.01716 2.82444 R11 2.07647 0.00042 0.00000 0.00248 0.00248 2.07895 R12 2.06873 -0.00144 0.00000 -0.00088 -0.00088 2.06785 R13 2.67434 0.00031 0.00000 -0.01162 -0.01028 2.66406 R14 4.81023 -0.00058 0.00000 0.02240 0.02330 4.83352 R15 2.81700 -0.00013 0.00000 -0.00355 -0.00256 2.81444 R16 2.06153 0.00089 0.00000 0.00565 0.00565 2.06719 R17 2.80327 0.00155 0.00000 0.00455 0.00386 2.80713 R18 2.12571 -0.00023 0.00000 -0.00153 -0.00153 2.12417 R19 2.12763 -0.00005 0.00000 -0.00220 -0.00220 2.12543 R20 2.87776 -0.00017 0.00000 -0.00941 -0.01044 2.86733 R21 2.12270 -0.00015 0.00000 0.00062 0.00062 2.12333 R22 2.12945 -0.00023 0.00000 -0.00114 -0.00114 2.12831 R23 2.66495 -0.00071 0.00000 0.00358 0.00366 2.66861 R24 2.30675 -0.00018 0.00000 -0.00003 -0.00003 2.30672 R25 2.66494 0.00002 0.00000 0.00272 0.00173 2.66668 R26 2.30690 -0.00002 0.00000 0.00003 0.00003 2.30694 A1 2.05862 -0.00166 0.00000 -0.00543 -0.00639 2.05223 A2 2.10982 0.00079 0.00000 0.04086 0.03852 2.14834 A3 2.08943 0.00112 0.00000 -0.01121 -0.01383 2.07560 A4 1.67213 -0.00374 0.00000 -0.02740 -0.02725 1.64488 A5 2.07594 0.00314 0.00000 0.04357 0.04359 2.11953 A6 2.08880 -0.00212 0.00000 -0.03961 -0.03897 2.04983 A7 1.72187 0.00311 0.00000 0.02758 0.02669 1.74856 A8 2.03529 -0.00119 0.00000 -0.00177 -0.00214 2.03315 A9 1.57784 0.00105 0.00000 -0.00554 -0.00694 1.57090 A10 2.12110 -0.00308 0.00000 -0.03002 -0.03055 2.09056 A11 2.09322 0.00160 0.00000 0.02194 0.02240 2.11562 A12 1.72503 -0.00056 0.00000 -0.03604 -0.03535 1.68968 A13 1.74460 0.00016 0.00000 0.04224 0.04154 1.78614 A14 2.00653 0.00118 0.00000 0.00782 0.00788 2.01441 A15 2.06108 0.00143 0.00000 -0.00628 -0.00752 2.05355 A16 2.12879 -0.00309 0.00000 -0.01978 -0.02262 2.10617 A17 2.06460 0.00212 0.00000 0.05242 0.05035 2.11495 A18 1.56966 -0.00053 0.00000 -0.07509 -0.07409 1.49557 A19 1.85112 0.00138 0.00000 0.03505 0.03249 1.88361 A20 1.80360 0.00038 0.00000 0.09708 0.09635 1.89995 A21 2.19525 -0.00081 0.00000 -0.01435 -0.01388 2.18137 A22 1.24596 0.00038 0.00000 -0.07194 -0.07091 1.17505 A23 2.09485 -0.00084 0.00000 -0.01932 -0.01797 2.07688 A24 2.28918 0.00079 0.00000 0.02398 0.02052 2.30970 A25 1.85529 0.00095 0.00000 0.00879 0.00557 1.86085 A26 1.69464 -0.00044 0.00000 0.08485 0.08334 1.77797 A27 1.87942 -0.00061 0.00000 -0.04863 -0.04980 1.82963 A28 1.60648 -0.00160 0.00000 -0.02059 -0.02037 1.58612 A29 1.65993 0.00299 0.00000 0.08499 0.08487 1.74481 A30 2.17930 0.00199 0.00000 0.00279 0.00137 2.18067 A31 1.87688 -0.00186 0.00000 -0.00561 -0.00366 1.87322 A32 2.12338 -0.00038 0.00000 -0.00100 -0.00137 2.12200 A33 1.91253 0.00070 0.00000 0.01286 0.01328 1.92581 A34 1.88001 -0.00096 0.00000 0.00458 0.00456 1.88457 A35 1.97802 0.00217 0.00000 -0.00194 -0.00281 1.97521 A36 1.85973 -0.00007 0.00000 -0.01417 -0.01424 1.84549 A37 1.92440 -0.00196 0.00000 -0.01780 -0.01777 1.90663 A38 1.90487 0.00002 0.00000 0.01624 0.01675 1.92162 A39 1.97728 -0.00200 0.00000 -0.00240 -0.00442 1.97285 A40 1.93521 -0.00013 0.00000 -0.00744 -0.00699 1.92822 A41 1.86784 0.00117 0.00000 0.00750 0.00829 1.87613 A42 1.91789 0.00126 0.00000 0.00356 0.00419 1.92208 A43 1.90720 0.00014 0.00000 0.00056 0.00110 1.90830 A44 1.85347 -0.00034 0.00000 -0.00154 -0.00183 1.85164 A45 1.90231 0.00059 0.00000 -0.00140 0.00007 1.90239 A46 2.35615 -0.00011 0.00000 0.00331 0.00257 2.35873 A47 2.02466 -0.00048 0.00000 -0.00193 -0.00266 2.02200 A48 1.89719 0.00132 0.00000 0.00405 0.00291 1.90010 A49 2.35829 -0.00058 0.00000 -0.00422 -0.00381 2.35448 A50 2.02706 -0.00072 0.00000 0.00109 0.00150 2.02856 A51 1.88581 -0.00079 0.00000 -0.00310 -0.00360 1.88222 D1 -1.20800 0.00029 0.00000 0.02239 0.02212 -1.18588 D2 -2.98551 0.00044 0.00000 0.03378 0.03401 -2.95150 D3 0.59701 0.00115 0.00000 0.02857 0.02858 0.62559 D4 1.69306 0.00160 0.00000 0.13369 0.13406 1.82712 D5 -0.08445 0.00176 0.00000 0.14508 0.14595 0.06150 D6 -2.78513 0.00247 0.00000 0.13988 0.14053 -2.64460 D7 0.04580 -0.00037 0.00000 0.01232 0.01202 0.05782 D8 2.92772 0.00201 0.00000 0.13707 0.13346 3.06118 D9 -2.85816 -0.00163 0.00000 -0.10506 -0.10255 -2.96070 D10 0.02376 0.00075 0.00000 0.01970 0.01889 0.04265 D11 -1.35637 -0.00129 0.00000 -0.05391 -0.05430 -1.41067 D12 0.86806 -0.00204 0.00000 -0.08865 -0.08932 0.77874 D13 2.81618 -0.00033 0.00000 -0.02683 -0.02422 2.79196 D14 2.81044 0.00114 0.00000 -0.01223 -0.01271 2.79773 D15 -1.24832 0.00039 0.00000 -0.04698 -0.04773 -1.29605 D16 0.69980 0.00210 0.00000 0.01485 0.01737 0.71717 D17 -0.66139 0.00123 0.00000 -0.07635 -0.07603 -0.73742 D18 -2.82725 0.00117 0.00000 -0.07346 -0.07288 -2.90013 D19 1.44179 0.00098 0.00000 -0.07202 -0.07173 1.37006 D20 1.11539 -0.00186 0.00000 -0.10271 -0.10301 1.01238 D21 -1.05046 -0.00192 0.00000 -0.09982 -0.09986 -1.15033 D22 -3.06461 -0.00211 0.00000 -0.09838 -0.09871 3.11987 D23 2.91114 0.00085 0.00000 -0.09290 -0.09311 2.81803 D24 0.74528 0.00079 0.00000 -0.09001 -0.08996 0.65532 D25 -1.26886 0.00060 0.00000 -0.08857 -0.08881 -1.35767 D26 1.17270 0.00099 0.00000 0.03494 0.03411 1.20681 D27 -1.71893 -0.00052 0.00000 -0.07459 -0.07688 -1.79581 D28 2.92911 0.00061 0.00000 -0.01472 -0.01437 2.91474 D29 0.03749 -0.00090 0.00000 -0.12425 -0.12536 -0.08787 D30 -0.60315 -0.00003 0.00000 -0.01361 -0.01344 -0.61659 D31 2.78841 -0.00153 0.00000 -0.12314 -0.12444 2.66398 D32 -1.20234 -0.00309 0.00000 -0.10463 -0.10533 -1.30767 D33 1.02673 -0.00179 0.00000 -0.12465 -0.12431 0.90242 D34 -3.12646 -0.00208 0.00000 -0.11995 -0.11959 3.03713 D35 2.95105 -0.00009 0.00000 -0.06925 -0.07018 2.88088 D36 -1.10306 0.00121 0.00000 -0.08926 -0.08916 -1.19223 D37 1.02693 0.00091 0.00000 -0.08457 -0.08444 0.94249 D38 0.90116 -0.00122 0.00000 -0.07866 -0.07879 0.82237 D39 3.13023 0.00008 0.00000 -0.09867 -0.09778 3.03245 D40 -1.02296 -0.00021 0.00000 -0.09398 -0.09305 -1.11602 D41 2.64531 0.00158 0.00000 -0.04712 -0.04717 2.59814 D42 -1.62137 0.00134 0.00000 -0.05464 -0.05454 -1.67591 D43 0.48773 0.00206 0.00000 -0.03225 -0.03199 0.45574 D44 0.96494 -0.00014 0.00000 -0.07113 -0.07067 0.89427 D45 2.98145 -0.00038 0.00000 -0.07866 -0.07805 2.90341 D46 -1.19264 0.00034 0.00000 -0.05627 -0.05549 -1.24814 D47 -0.86246 0.00006 0.00000 -0.05454 -0.05475 -0.91721 D48 1.15406 -0.00018 0.00000 -0.06207 -0.06213 1.09193 D49 -3.02004 0.00054 0.00000 -0.03968 -0.03957 -3.05961 D50 0.20572 -0.00203 0.00000 0.07913 0.07956 0.28528 D51 -1.63614 -0.00046 0.00000 0.14446 0.14484 -1.49130 D52 1.97658 0.00035 0.00000 0.15321 0.15312 2.12970 D53 1.98403 -0.00199 0.00000 0.00224 0.00234 1.98637 D54 0.14217 -0.00042 0.00000 0.06756 0.06762 0.20979 D55 -2.52829 0.00039 0.00000 0.07631 0.07590 -2.45239 D56 0.30555 -0.00245 0.00000 0.10860 0.10898 0.41452 D57 -1.53631 -0.00088 0.00000 0.17392 0.17426 -1.36206 D58 2.07641 -0.00007 0.00000 0.18267 0.18253 2.25895 D59 -1.70596 -0.00341 0.00000 -0.04759 -0.04753 -1.75349 D60 2.73537 -0.00184 0.00000 0.01774 0.01775 2.75312 D61 0.06491 -0.00103 0.00000 0.02649 0.02603 0.09094 D62 -2.05603 -0.00044 0.00000 -0.07730 -0.07805 -2.13409 D63 1.07300 -0.00047 0.00000 -0.07882 -0.07926 0.99374 D64 2.52025 0.00024 0.00000 -0.04097 -0.04062 2.47963 D65 -0.63391 0.00020 0.00000 -0.04249 -0.04182 -0.67573 D66 -0.11098 0.00159 0.00000 0.00423 0.00477 -0.10621 D67 3.01805 0.00156 0.00000 0.00271 0.00357 3.02161 D68 -2.49634 0.00046 0.00000 -0.07506 -0.07683 -2.57317 D69 0.63269 0.00043 0.00000 -0.07658 -0.07804 0.55465 D70 1.92771 0.00011 0.00000 -0.07053 -0.07099 1.85672 D71 -1.17253 -0.00058 0.00000 -0.10076 -0.10106 -1.27358 D72 0.00140 0.00005 0.00000 -0.04877 -0.04869 -0.04729 D73 -3.09883 -0.00065 0.00000 -0.07901 -0.07875 3.10560 D74 -2.68733 0.00004 0.00000 -0.04166 -0.04168 -2.72901 D75 0.49562 -0.00065 0.00000 -0.07189 -0.07174 0.42388 D76 0.11413 0.00071 0.00000 0.09338 0.09372 0.20785 D77 2.28940 0.00004 0.00000 0.08457 0.08452 2.37393 D78 -1.96658 0.00042 0.00000 0.08506 0.08533 -1.88125 D79 -2.03693 -0.00029 0.00000 0.09145 0.09177 -1.94516 D80 0.13834 -0.00096 0.00000 0.08265 0.08258 0.22092 D81 2.16554 -0.00058 0.00000 0.08313 0.08339 2.24893 D82 2.20912 0.00092 0.00000 0.10928 0.10954 2.31866 D83 -1.89879 0.00025 0.00000 0.10047 0.10034 -1.79845 D84 0.12841 0.00063 0.00000 0.10096 0.10115 0.22956 D85 0.11259 -0.00170 0.00000 -0.03568 -0.03590 0.07669 D86 -3.01911 -0.00168 0.00000 -0.03453 -0.03500 -3.05411 D87 -0.07155 0.00104 0.00000 0.05160 0.05175 -0.01980 D88 3.03754 0.00158 0.00000 0.07520 0.07534 3.11288 Item Value Threshold Converged? Maximum Force 0.019293 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.541456 0.001800 NO RMS Displacement 0.095658 0.001200 NO Predicted change in Energy=-6.504929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537313 -0.452568 -0.582137 2 6 0 -1.711086 -1.229572 0.262579 3 6 0 -1.508704 1.463541 0.379464 4 6 0 -2.441048 0.953381 -0.478462 5 1 0 -3.151791 -0.885269 -1.382943 6 1 0 -3.003644 1.606396 -1.162093 7 6 0 0.134056 -0.632449 -0.723325 8 1 0 -0.118528 -1.388815 -1.472668 9 6 0 0.083102 0.760822 -0.932179 10 1 0 -0.386408 1.248835 -1.791271 11 1 0 -1.250922 2.537471 0.334735 12 1 0 -1.601186 -2.312827 0.117839 13 6 0 -1.185739 0.779439 1.668501 14 1 0 -0.110902 0.956143 1.946030 15 1 0 -1.794223 1.264222 2.480754 16 6 0 -1.454826 -0.713478 1.635871 17 1 0 -0.603248 -1.270346 2.112552 18 1 0 -2.364874 -0.942093 2.258759 19 6 0 1.275905 -0.883381 0.199358 20 6 0 1.260709 1.354090 -0.248148 21 8 0 1.968876 0.328314 0.413377 22 8 0 1.712812 -1.857976 0.790372 23 8 0 1.714166 2.481923 -0.135599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414190 0.000000 3 C 2.377854 2.703235 0.000000 4 C 1.413049 2.418113 1.365857 0.000000 5 H 1.098227 2.214027 3.364925 2.168843 0.000000 6 H 2.189326 3.426823 2.152127 1.100134 2.505817 7 C 2.681139 2.175572 2.882356 3.034135 3.360923 8 H 2.742285 2.360653 3.674088 3.445059 3.076084 9 C 2.908852 2.933978 2.179006 2.571822 3.657504 10 H 2.997194 3.480743 2.453107 2.456075 3.516884 11 H 3.381684 3.795731 1.105340 2.141735 4.275380 12 H 2.197013 1.098394 3.786550 3.424772 2.587401 13 C 2.899994 2.507735 1.494630 2.493091 3.993485 14 H 3.776714 3.189349 2.159961 3.362699 4.870304 15 H 3.588991 3.338596 2.129946 3.044990 4.625090 16 C 2.481817 1.489280 2.514135 2.867308 3.467339 17 H 3.416244 2.156703 3.361188 3.877605 4.343022 18 H 2.887917 2.120099 3.170466 3.330316 3.726186 19 C 3.916244 3.007650 3.646166 4.201056 4.701932 20 C 4.219068 3.970859 2.841747 3.730498 5.076677 21 O 4.680446 3.998984 3.658341 4.542413 5.560646 22 O 4.682149 3.520871 4.645372 5.173801 5.416070 23 O 5.185143 5.066172 3.418960 4.440698 6.047429 6 7 8 9 10 6 H 0.000000 7 C 3.879446 0.000000 8 H 4.170329 1.094259 0.000000 9 C 3.208715 1.409759 2.225696 0.000000 10 H 2.715444 2.224998 2.670293 1.093908 0.000000 11 H 2.485846 3.617464 4.468192 2.557572 2.632084 12 H 4.354931 2.557791 2.362580 3.658781 4.219694 13 C 3.464232 3.075080 3.963232 2.893759 3.581799 14 H 4.295488 3.115941 4.145646 2.891345 3.758855 15 H 3.853585 4.193058 5.047386 3.927578 4.498041 16 C 3.950855 2.845509 3.450332 3.336715 4.091148 17 H 4.976028 2.998788 3.619778 3.723857 4.651143 18 H 4.313358 3.902993 4.378263 4.367447 5.011710 19 C 5.134888 1.489339 2.235079 2.325201 3.357414 20 C 4.368485 2.332697 3.305340 1.485472 2.259492 21 O 5.370434 2.362567 3.295900 2.356636 3.354876 22 O 6.169194 2.507123 2.948774 3.532880 4.552349 23 O 4.906931 3.541395 4.486550 2.501420 2.945194 11 12 13 14 15 11 H 0.000000 12 H 4.867763 0.000000 13 C 2.207681 3.484144 0.000000 14 H 2.529133 4.031054 1.124065 0.000000 15 H 2.553769 4.291377 1.124732 1.792877 0.000000 16 C 3.507592 2.209924 1.517324 2.165632 2.177226 17 H 4.252010 2.462017 2.176717 2.286349 2.824540 18 H 4.129179 2.654368 2.168510 2.963358 2.289705 19 C 4.255045 3.213660 3.314067 2.891011 4.386644 20 C 2.836977 4.665905 3.160519 2.618033 4.097266 21 O 3.905594 4.450653 3.424974 2.658698 4.394415 22 O 5.320834 3.412004 4.016051 3.546934 4.990471 23 O 3.002674 5.834845 3.816108 3.161022 4.542784 16 17 18 19 20 16 C 0.000000 17 H 1.123615 0.000000 18 H 1.126251 1.797902 0.000000 19 C 3.090198 2.709477 4.183282 0.000000 20 C 3.898525 3.991855 4.970100 2.281834 0.000000 21 O 3.781740 3.472569 4.878603 1.412168 1.411145 22 O 3.472560 2.730861 4.429731 1.220664 3.405919 23 O 4.836446 4.950163 5.839127 3.410211 1.220778 21 22 23 21 O 0.000000 22 O 2.233284 0.000000 23 O 2.237025 4.437583 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 2.370622 0.115201 -0.893932 2 6 0 1.671658 1.172842 -0.267213 3 6 0 1.125669 -1.363972 0.490382 4 6 0 2.095888 -1.200195 -0.456938 5 1 0 3.017048 0.259751 -1.769913 6 1 0 2.553284 -2.065513 -0.959241 7 6 0 -0.257648 0.604667 -1.096712 8 1 0 0.073050 1.120360 -2.003411 9 6 0 -0.392080 -0.792464 -0.964913 10 1 0 -0.009726 -1.528726 -1.677905 11 1 0 0.730274 -2.374181 0.702320 12 1 0 1.699347 2.194962 -0.668429 13 6 0 0.923951 -0.355562 1.574973 14 1 0 -0.157949 -0.318434 1.877684 15 1 0 1.483429 -0.707770 2.484893 16 6 0 1.382905 1.037830 1.187554 17 1 0 0.621783 1.799087 1.509567 18 1 0 2.329130 1.287290 1.745111 19 6 0 -1.335679 1.216119 -0.270814 20 6 0 -1.620232 -1.045592 -0.168549 21 8 0 -2.174273 0.192187 0.221671 22 8 0 -1.629067 2.352263 0.065522 23 8 0 -2.212910 -2.044459 0.207345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282509 0.8445189 0.6529318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.8904135803 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=895364. SCF Done: E(RAM1) = -0.441520073612E-01 A.U. after 16 cycles Convg = 0.4361D-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 0.008818680 0.001525508 0.012400947 2 6 -0.014376887 0.016153794 -0.012346938 3 6 0.019689394 0.018783229 0.022577845 4 6 -0.022628639 -0.028966001 -0.015180782 5 1 0.002845907 -0.002856468 0.000883829 6 1 0.001023510 -0.001534377 -0.002076253 7 6 0.000492925 -0.000785635 -0.005125271 8 1 -0.001528150 -0.000753517 0.000838853 9 6 0.001961514 -0.002490599 -0.001942241 10 1 0.002844459 0.001278577 0.000309743 11 1 0.000573118 -0.000114343 0.001568676 12 1 -0.001144571 -0.000699302 -0.000991010 13 6 0.004018850 0.002284320 -0.003532949 14 1 0.001170555 0.001192752 -0.001807045 15 1 -0.001399101 -0.000554159 -0.000809886 16 6 0.002007543 -0.002844881 0.000611397 17 1 0.001127393 0.000291107 -0.001299636 18 1 -0.000450483 -0.000190285 -0.000377319 19 6 -0.000206563 0.000185949 0.003266829 20 6 -0.001534959 0.000444510 0.005018617 21 8 -0.003016461 0.000501593 0.000409162 22 8 -0.000104672 0.000644314 -0.001695135 23 8 -0.000183362 -0.001496086 -0.000701433 ------------------------------------------------------------------- Cartesian Forces: Max 0.028966001 RMS 0.007501970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030171676 RMS 0.003434847 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 --- -0.07191 -0.00452 0.00166 0.00419 0.00650 Eigenvalues --- 0.00753 0.01148 0.01357 0.01638 0.01925 Eigenvalues --- 0.02079 0.02344 0.02548 0.02622 0.02892 Eigenvalues --- 0.03091 0.03208 0.03311 0.03544 0.03562 Eigenvalues --- 0.03636 0.03800 0.03884 0.04326 0.04939 Eigenvalues --- 0.05769 0.06194 0.06326 0.06849 0.07124 Eigenvalues --- 0.07425 0.07645 0.08524 0.09703 0.10281 Eigenvalues --- 0.12234 0.14313 0.15227 0.15821 0.18393 Eigenvalues --- 0.24300 0.26185 0.26516 0.29080 0.29469 Eigenvalues --- 0.29582 0.31699 0.31915 0.32170 0.32258 Eigenvalues --- 0.32458 0.32876 0.33084 0.35545 0.36970 Eigenvalues --- 0.37061 0.38222 0.39884 0.41156 0.45782 Eigenvalues --- 0.56965 1.18659 1.19432 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.59843 -0.52651 -0.24052 -0.14274 0.13656 R1 D55 D2 R7 D60 1 0.11590 0.10897 -0.10876 0.10806 -0.10096 RFO step: Lambda0=6.447111365D-05 Lambda=-9.21221832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.07870979 RMS(Int)= 0.00329999 Iteration 2 RMS(Cart)= 0.00410309 RMS(Int)= 0.00097725 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00097722 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67243 -0.01827 0.00000 -0.06661 -0.06659 2.60584 R2 2.67028 -0.01031 0.00000 -0.04184 -0.04104 2.62923 R3 2.07535 -0.00111 0.00000 0.00568 0.00568 2.08103 R4 4.11123 -0.00063 0.00000 0.00918 0.00918 4.12041 R5 2.07566 0.00083 0.00000 0.00875 0.00932 2.08498 R6 2.81433 0.00023 0.00000 -0.00574 -0.00599 2.80834 R7 2.58109 0.03017 0.00000 0.10957 0.11016 2.69125 R8 4.11772 -0.00059 0.00000 0.05481 0.05403 4.17176 R9 2.08879 -0.00004 0.00000 -0.00771 -0.00771 2.08108 R10 2.82444 -0.00682 0.00000 -0.01000 -0.00973 2.81471 R11 2.07895 -0.00014 0.00000 0.00163 0.00163 2.08058 R12 2.06785 0.00030 0.00000 -0.00110 -0.00110 2.06675 R13 2.66406 -0.00263 0.00000 -0.02769 -0.02803 2.63603 R14 4.83352 -0.00015 0.00000 -0.02276 -0.02298 4.81054 R15 2.81444 -0.00010 0.00000 0.00124 0.00114 2.81558 R16 2.06719 -0.00089 0.00000 -0.00534 -0.00534 2.06185 R17 2.80713 -0.00111 0.00000 0.00293 0.00325 2.81039 R18 2.12417 0.00086 0.00000 0.00458 0.00458 2.12875 R19 2.12543 -0.00007 0.00000 0.00010 0.00010 2.12554 R20 2.86733 0.00153 0.00000 0.01163 0.01203 2.87936 R21 2.12333 0.00016 0.00000 -0.00289 -0.00289 2.12044 R22 2.12831 0.00019 0.00000 0.00202 0.00202 2.13032 R23 2.66861 -0.00034 0.00000 -0.00234 -0.00275 2.66586 R24 2.30672 -0.00137 0.00000 -0.00147 -0.00147 2.30525 R25 2.66668 -0.00108 0.00000 -0.00141 -0.00157 2.66511 R26 2.30694 -0.00151 0.00000 -0.00149 -0.00149 2.30544 A1 2.05223 0.00473 0.00000 0.01508 0.01347 2.06569 A2 2.14834 -0.00621 0.00000 -0.11911 -0.11960 2.02874 A3 2.07560 0.00145 0.00000 0.11123 0.11151 2.18711 A4 1.64488 0.00483 0.00000 0.03092 0.03010 1.67498 A5 2.11953 -0.00375 0.00000 -0.01001 -0.00974 2.10979 A6 2.04983 0.00348 0.00000 0.01117 0.01129 2.06112 A7 1.74856 -0.00524 0.00000 -0.03718 -0.03692 1.71164 A8 2.03315 0.00033 0.00000 0.00946 0.00907 2.04223 A9 1.57090 -0.00005 0.00000 0.00502 0.00480 1.57570 A10 2.09056 0.00503 0.00000 0.02619 0.02661 2.11716 A11 2.11562 -0.00394 0.00000 -0.03247 -0.03412 2.08150 A12 1.68968 0.00090 0.00000 0.02568 0.02589 1.71557 A13 1.78614 -0.00218 0.00000 -0.04684 -0.04770 1.73844 A14 2.01441 -0.00045 0.00000 0.01284 0.01370 2.02811 A15 2.05355 -0.00295 0.00000 0.00552 0.00533 2.05888 A16 2.10617 -0.00016 0.00000 -0.07287 -0.07307 2.03310 A17 2.11495 0.00296 0.00000 0.06885 0.06930 2.18425 A18 1.49557 -0.00002 0.00000 -0.03762 -0.03747 1.45810 A19 1.88361 0.00027 0.00000 0.02732 0.02748 1.91110 A20 1.89995 -0.00127 0.00000 -0.02565 -0.02655 1.87340 A21 2.18137 0.00041 0.00000 0.01662 0.01649 2.19785 A22 1.17505 -0.00045 0.00000 -0.06666 -0.06610 1.10896 A23 2.07688 0.00103 0.00000 -0.00339 -0.00449 2.07239 A24 2.30970 0.00041 0.00000 0.02246 0.02052 2.33022 A25 1.86085 -0.00077 0.00000 0.00830 0.00885 1.86970 A26 1.77797 -0.00045 0.00000 0.00281 0.00322 1.78119 A27 1.82963 -0.00015 0.00000 -0.03645 -0.03863 1.79100 A28 1.58612 0.00251 0.00000 0.05107 0.05187 1.63799 A29 1.74481 -0.00385 0.00000 -0.05870 -0.05846 1.68635 A30 2.18067 -0.00172 0.00000 0.02222 0.02253 2.20320 A31 1.87322 0.00188 0.00000 -0.00124 -0.00259 1.87063 A32 2.12200 0.00032 0.00000 -0.00393 -0.00361 2.11839 A33 1.92581 -0.00197 0.00000 -0.02057 -0.02035 1.90546 A34 1.88457 0.00127 0.00000 0.00304 0.00321 1.88778 A35 1.97521 -0.00140 0.00000 0.01480 0.01422 1.98943 A36 1.84549 0.00057 0.00000 0.00813 0.00805 1.85353 A37 1.90663 0.00291 0.00000 0.00545 0.00559 1.91223 A38 1.92162 -0.00129 0.00000 -0.01149 -0.01122 1.91040 A39 1.97285 0.00156 0.00000 -0.01669 -0.01843 1.95443 A40 1.92822 -0.00030 0.00000 0.01374 0.01432 1.94254 A41 1.87613 -0.00137 0.00000 -0.00892 -0.00871 1.86741 A42 1.92208 -0.00056 0.00000 0.01067 0.01087 1.93294 A43 1.90830 -0.00019 0.00000 -0.00897 -0.00838 1.89991 A44 1.85164 0.00081 0.00000 0.01113 0.01094 1.86258 A45 1.90239 -0.00037 0.00000 -0.00305 -0.00378 1.89861 A46 2.35873 -0.00025 0.00000 -0.00135 -0.00101 2.35772 A47 2.02200 0.00062 0.00000 0.00428 0.00461 2.02661 A48 1.90010 -0.00137 0.00000 -0.00014 -0.00034 1.89976 A49 2.35448 0.00069 0.00000 -0.00120 -0.00125 2.35323 A50 2.02856 0.00068 0.00000 0.00158 0.00153 2.03009 A51 1.88222 0.00068 0.00000 -0.00142 -0.00258 1.87964 D1 -1.18588 0.00125 0.00000 0.01240 0.01258 -1.17330 D2 -2.95150 -0.00107 0.00000 0.01891 0.01992 -2.93157 D3 0.62559 -0.00137 0.00000 -0.01079 -0.01057 0.61502 D4 1.82712 0.00121 0.00000 0.08687 0.08293 1.91005 D5 0.06150 -0.00111 0.00000 0.09338 0.09028 0.15178 D6 -2.64460 -0.00141 0.00000 0.06368 0.05978 -2.58482 D7 0.05782 0.00041 0.00000 0.04234 0.04214 0.09997 D8 3.06118 -0.00056 0.00000 0.06022 0.06047 3.12164 D9 -2.96070 0.00105 0.00000 -0.01170 -0.01690 -2.97760 D10 0.04265 0.00007 0.00000 0.00619 0.00143 0.04407 D11 -1.41067 0.00193 0.00000 -0.08099 -0.08123 -1.49190 D12 0.77874 0.00240 0.00000 -0.07253 -0.07330 0.70545 D13 2.79196 0.00098 0.00000 -0.06157 -0.06257 2.72939 D14 2.79773 -0.00189 0.00000 -0.09330 -0.09282 2.70491 D15 -1.29605 -0.00142 0.00000 -0.08484 -0.08488 -1.38093 D16 0.71717 -0.00284 0.00000 -0.07388 -0.07416 0.64301 D17 -0.73742 -0.00114 0.00000 -0.06737 -0.06734 -0.80476 D18 -2.90013 -0.00132 0.00000 -0.07959 -0.07880 -2.97893 D19 1.37006 -0.00136 0.00000 -0.09503 -0.09444 1.27562 D20 1.01238 0.00248 0.00000 -0.04923 -0.05035 0.96203 D21 -1.15033 0.00230 0.00000 -0.06145 -0.06181 -1.21214 D22 3.11987 0.00227 0.00000 -0.07689 -0.07745 3.04242 D23 2.81803 -0.00035 0.00000 -0.09065 -0.09188 2.72615 D24 0.65532 -0.00053 0.00000 -0.10287 -0.10334 0.55198 D25 -1.35767 -0.00056 0.00000 -0.11831 -0.11898 -1.47665 D26 1.20681 -0.00156 0.00000 -0.03244 -0.03262 1.17418 D27 -1.79581 -0.00032 0.00000 -0.03855 -0.04027 -1.83609 D28 2.91474 -0.00016 0.00000 0.00219 0.00293 2.91767 D29 -0.08787 0.00109 0.00000 -0.00391 -0.00472 -0.09259 D30 -0.61659 0.00166 0.00000 0.02476 0.02472 -0.59187 D31 2.66398 0.00291 0.00000 0.01865 0.01707 2.68105 D32 -1.30767 0.00647 0.00000 -0.01872 -0.01702 -1.32469 D33 0.90242 0.00547 0.00000 0.01432 0.01517 0.91759 D34 3.03713 0.00585 0.00000 0.01382 0.01354 3.05067 D35 2.88088 0.00134 0.00000 -0.04763 -0.04683 2.83404 D36 -1.19223 0.00034 0.00000 -0.01459 -0.01464 -1.20687 D37 0.94249 0.00072 0.00000 -0.01508 -0.01627 0.92622 D38 0.82237 0.00208 0.00000 -0.05738 -0.05661 0.76575 D39 3.03245 0.00109 0.00000 -0.02434 -0.02442 3.00803 D40 -1.11602 0.00147 0.00000 -0.02483 -0.02605 -1.14207 D41 2.59814 -0.00240 0.00000 -0.10361 -0.10288 2.49526 D42 -1.67591 -0.00205 0.00000 -0.10317 -0.10234 -1.77824 D43 0.45574 -0.00370 0.00000 -0.10593 -0.10496 0.35078 D44 0.89427 0.00026 0.00000 -0.06987 -0.07050 0.82377 D45 2.90341 0.00060 0.00000 -0.06942 -0.06995 2.83345 D46 -1.24814 -0.00105 0.00000 -0.07219 -0.07258 -1.32071 D47 -0.91721 0.00055 0.00000 -0.07858 -0.07874 -0.99595 D48 1.09193 0.00090 0.00000 -0.07814 -0.07819 1.01374 D49 -3.05961 -0.00076 0.00000 -0.08090 -0.08082 -3.14043 D50 0.28528 0.00160 0.00000 0.08237 0.08125 0.36653 D51 -1.49130 -0.00080 0.00000 0.03532 0.03505 -1.45625 D52 2.12970 -0.00205 0.00000 0.00234 0.00170 2.13140 D53 1.98637 0.00196 0.00000 0.06123 0.06041 2.04678 D54 0.20979 -0.00044 0.00000 0.01417 0.01421 0.22400 D55 -2.45239 -0.00169 0.00000 -0.01881 -0.01914 -2.47154 D56 0.41452 0.00198 0.00000 0.13189 0.13237 0.54689 D57 -1.36206 -0.00042 0.00000 0.08484 0.08617 -1.27588 D58 2.25895 -0.00167 0.00000 0.05186 0.05282 2.31176 D59 -1.75349 0.00334 0.00000 0.09434 0.09373 -1.65976 D60 2.75312 0.00094 0.00000 0.04729 0.04753 2.80065 D61 0.09094 -0.00031 0.00000 0.01431 0.01418 0.10511 D62 -2.13409 0.00116 0.00000 0.00693 0.00712 -2.12697 D63 0.99374 0.00067 0.00000 -0.00486 -0.00487 0.98887 D64 2.47963 0.00152 0.00000 0.06897 0.06896 2.54859 D65 -0.67573 0.00102 0.00000 0.05718 0.05697 -0.61876 D66 -0.10621 0.00044 0.00000 0.03041 0.03038 -0.07583 D67 3.02161 -0.00005 0.00000 0.01862 0.01839 3.04001 D68 -2.57317 0.00080 0.00000 -0.00591 -0.00493 -2.57810 D69 0.55465 0.00031 0.00000 -0.01770 -0.01691 0.53774 D70 1.85672 -0.00095 0.00000 -0.11751 -0.11830 1.73842 D71 -1.27358 -0.00095 0.00000 -0.14598 -0.14674 -1.42032 D72 -0.04729 0.00017 0.00000 -0.05453 -0.05437 -0.10166 D73 3.10560 0.00017 0.00000 -0.08300 -0.08282 3.02278 D74 -2.72901 -0.00032 0.00000 -0.09484 -0.09445 -2.82346 D75 0.42388 -0.00033 0.00000 -0.12331 -0.12290 0.30099 D76 0.20785 -0.00139 0.00000 0.09553 0.09585 0.30370 D77 2.37393 -0.00108 0.00000 0.10946 0.10927 2.48319 D78 -1.88125 -0.00053 0.00000 0.12380 0.12381 -1.75744 D79 -1.94516 -0.00002 0.00000 0.10774 0.10808 -1.83708 D80 0.22092 0.00030 0.00000 0.12167 0.12150 0.34241 D81 2.24893 0.00084 0.00000 0.13600 0.13604 2.38497 D82 2.31866 -0.00165 0.00000 0.10130 0.10155 2.42021 D83 -1.79845 -0.00134 0.00000 0.11523 0.11497 -1.68348 D84 0.22956 -0.00079 0.00000 0.12956 0.12951 0.35907 D85 0.07669 -0.00024 0.00000 -0.06529 -0.06503 0.01167 D86 -3.05411 0.00015 0.00000 -0.05602 -0.05557 -3.10968 D87 -0.01980 0.00000 0.00000 0.07334 0.07311 0.05331 D88 3.11288 0.00000 0.00000 0.09580 0.09559 -3.07471 Item Value Threshold Converged? Maximum Force 0.030172 0.000450 NO RMS Force 0.003435 0.000300 NO Maximum Displacement 0.377328 0.001800 NO RMS Displacement 0.079055 0.001200 NO Predicted change in Energy=-6.915498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551672 -0.433488 -0.587897 2 6 0 -1.741127 -1.211226 0.211879 3 6 0 -1.474006 1.486329 0.399668 4 6 0 -2.474307 0.949828 -0.460430 5 1 0 -3.171924 -0.971407 -1.321821 6 1 0 -3.120603 1.541315 -1.127240 7 6 0 0.139146 -0.597117 -0.705571 8 1 0 -0.090380 -1.394864 -1.417642 9 6 0 0.102661 0.771940 -0.970464 10 1 0 -0.340574 1.247716 -1.846615 11 1 0 -1.222590 2.558420 0.385985 12 1 0 -1.619612 -2.290186 0.015900 13 6 0 -1.092920 0.737101 1.629295 14 1 0 0.015410 0.844726 1.799560 15 1 0 -1.594549 1.227715 2.508390 16 6 0 -1.462497 -0.740663 1.593710 17 1 0 -0.666052 -1.361520 2.082886 18 1 0 -2.406200 -0.894708 2.190819 19 6 0 1.217056 -0.821187 0.298338 20 6 0 1.248159 1.389337 -0.250467 21 8 0 1.873084 0.403809 0.541484 22 8 0 1.616665 -1.780421 0.937327 23 8 0 1.742016 2.504356 -0.215727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378949 0.000000 3 C 2.412954 2.717245 0.000000 4 C 1.391329 2.379014 1.424150 0.000000 5 H 1.101233 2.111143 3.447741 2.218065 0.000000 6 H 2.124716 3.357480 2.246275 1.100995 2.520767 7 C 2.698356 2.180429 2.857369 3.046846 3.388663 8 H 2.769599 2.326806 3.676725 3.478066 3.111978 9 C 2.940221 2.954732 2.207599 2.632972 3.726341 10 H 3.049553 3.499335 2.527329 2.561847 3.635445 11 H 3.415614 3.809124 1.101261 2.206984 4.379062 12 H 2.163477 1.103326 3.798755 3.384536 2.436872 13 C 2.900720 2.495039 1.489481 2.514047 3.993788 14 H 3.731446 3.135776 2.142361 3.364118 4.816685 15 H 3.641796 3.353190 2.127939 3.108873 4.689858 16 C 2.457655 1.486110 2.526928 2.846228 3.387581 17 H 3.398513 2.163110 3.405328 3.883372 4.245423 18 H 2.820487 2.111566 3.121946 3.230492 3.595950 19 C 3.890892 2.985039 3.546366 4.163939 4.680879 20 C 4.227915 3.989051 2.800405 3.754198 5.124260 21 O 4.642740 3.972342 3.520650 4.494639 5.551147 22 O 4.638488 3.482100 4.529125 5.113123 5.356195 23 O 5.215859 5.110839 3.428977 4.500423 6.119736 6 7 8 9 10 6 H 0.000000 7 C 3.921308 0.000000 8 H 4.229388 1.093677 0.000000 9 C 3.317521 1.394925 2.220872 0.000000 10 H 2.886566 2.221603 2.688836 1.091082 0.000000 11 H 2.631882 3.605999 4.490370 2.605332 2.735032 12 H 4.270847 2.545630 2.279297 3.649076 4.197815 13 C 3.515215 2.957993 3.851517 2.861709 3.592869 14 H 4.345799 2.893077 3.921395 2.772353 3.685609 15 H 3.955375 4.082310 4.955217 3.897523 4.531989 16 C 3.919223 2.805808 3.373266 3.363432 4.128947 17 H 4.975558 3.001358 3.547705 3.803357 4.728111 18 H 4.177809 3.867353 4.316732 4.366442 5.015742 19 C 5.140912 1.489943 2.232282 2.321592 3.362647 20 C 4.458465 2.320135 3.302387 1.487192 2.256506 21 O 5.386601 2.358716 3.305842 2.357097 3.363849 22 O 6.143131 2.506468 2.934031 3.527948 4.555296 23 O 5.040175 3.525375 4.472827 2.501674 2.928501 11 12 13 14 15 11 H 0.000000 12 H 4.878890 0.000000 13 C 2.209035 3.470578 0.000000 14 H 2.543145 3.960102 1.126486 0.000000 15 H 2.532535 4.311469 1.124786 1.800303 0.000000 16 C 3.521378 2.217023 1.523693 2.177164 2.174533 17 H 4.307568 2.458481 2.189103 2.326410 2.783397 18 H 4.072156 2.701176 2.168597 3.007143 2.294408 19 C 4.169089 3.206932 3.087993 2.544187 4.121584 20 C 2.806498 4.672681 3.072388 2.453341 3.964645 21 O 3.774881 4.442158 3.176728 2.286507 4.070875 22 O 5.214488 3.403288 3.762790 3.193565 4.672153 23 O 3.025536 5.860189 3.816301 3.130003 4.492581 16 17 18 19 20 16 C 0.000000 17 H 1.122088 0.000000 18 H 1.127318 1.804905 0.000000 19 C 2.977327 2.650032 4.088383 0.000000 20 C 3.909673 4.083620 4.952886 2.277843 0.000000 21 O 3.680094 3.455361 4.766417 1.410712 1.410313 22 O 3.315595 2.588161 4.305714 1.219886 3.404998 23 O 4.906435 5.101706 5.878162 3.405742 1.219987 21 22 23 21 O 0.000000 22 O 2.234570 0.000000 23 O 2.236704 4.438981 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 2.402496 -0.100773 -0.830889 2 6 0 1.770932 1.022042 -0.339042 3 6 0 0.969142 -1.390773 0.619539 4 6 0 2.049980 -1.340325 -0.306445 5 1 0 3.112315 0.062387 -1.656873 6 1 0 2.559088 -2.217532 -0.734822 7 6 0 -0.201521 0.538780 -1.132868 8 1 0 0.177880 1.027029 -2.034975 9 6 0 -0.442737 -0.826719 -0.981065 10 1 0 -0.110967 -1.618952 -1.653937 11 1 0 0.507499 -2.347912 0.908585 12 1 0 1.866976 1.995293 -0.849811 13 6 0 0.755941 -0.249487 1.552579 14 1 0 -0.350053 -0.084274 1.688415 15 1 0 1.155764 -0.542635 2.562206 16 6 0 1.414395 1.049100 1.103412 17 1 0 0.762698 1.929812 1.345732 18 1 0 2.374486 1.188395 1.677579 19 6 0 -1.204551 1.257045 -0.297430 20 6 0 -1.683157 -0.966450 -0.172627 21 8 0 -2.091230 0.312200 0.260401 22 8 0 -1.398387 2.421743 0.009210 23 8 0 -2.390534 -1.902225 0.162503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2480484 0.8591812 0.6617843 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 469.9373183266 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=895364. SCF Done: E(RAM1) = -0.415888644449E-01 A.U. after 16 cycles Convg = 0.5203D-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 -0.009087218 -0.006519788 -0.002233675 2 6 0.011888775 -0.012085358 0.013202737 3 6 -0.026584518 -0.012701378 -0.022871316 4 6 0.014886138 0.014338983 0.013503758 5 1 -0.000772201 0.008963867 -0.005407970 6 1 0.006976217 0.006892315 0.002494756 7 6 0.003399612 -0.015403526 -0.006765672 8 1 -0.001083394 -0.000496522 -0.000874166 9 6 -0.000149634 0.009474134 0.000777358 10 1 -0.000008652 0.001496062 0.000308344 11 1 -0.001623459 -0.001073660 -0.001352227 12 1 -0.001295112 0.000323325 0.001872157 13 6 0.002323581 0.000740239 0.000366168 14 1 -0.001382540 0.000334059 0.002302545 15 1 -0.000924898 -0.000408426 -0.000355611 16 6 0.000970753 0.003574317 0.002438591 17 1 0.001312799 0.001090221 -0.001077115 18 1 0.000694632 -0.000564717 0.000513590 19 6 -0.001612940 0.000214130 0.002694807 20 6 -0.001044771 0.002192635 0.002045175 21 8 0.002299965 0.000085675 -0.001517629 22 8 0.001201145 -0.000684119 -0.000777272 23 8 -0.000384279 0.000217530 0.000712666 ------------------------------------------------------------------- Cartesian Forces: Max 0.026584518 RMS 0.006890092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031096232 RMS 0.003735661 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 --- -0.07212 -0.00988 0.00204 0.00414 0.00611 Eigenvalues --- 0.00763 0.01150 0.01509 0.01676 0.01900 Eigenvalues --- 0.02074 0.02318 0.02531 0.02629 0.02878 Eigenvalues --- 0.03071 0.03223 0.03314 0.03528 0.03560 Eigenvalues --- 0.03622 0.03793 0.03889 0.04284 0.05277 Eigenvalues --- 0.05842 0.06120 0.06802 0.06862 0.07339 Eigenvalues --- 0.07423 0.07755 0.08775 0.09743 0.10299 Eigenvalues --- 0.12130 0.14256 0.15254 0.15732 0.18397 Eigenvalues --- 0.24379 0.26048 0.26503 0.28994 0.29433 Eigenvalues --- 0.29577 0.31841 0.31910 0.32169 0.32259 Eigenvalues --- 0.32442 0.32912 0.33088 0.35489 0.36904 Eigenvalues --- 0.37007 0.38215 0.41065 0.43316 0.45731 Eigenvalues --- 0.56990 1.18659 1.19428 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.60065 -0.52371 -0.23481 -0.14167 0.13620 R1 D55 D2 R7 D24 1 0.11726 0.11058 -0.10920 0.10732 0.10640 RFO step: Lambda0=1.089084236D-04 Lambda=-1.26295609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.05493607 RMS(Int)= 0.00270307 Iteration 2 RMS(Cart)= 0.00274640 RMS(Int)= 0.00079417 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00079416 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60584 0.01764 0.00000 0.04026 0.04027 2.64611 R2 2.62923 0.00821 0.00000 0.01387 0.01374 2.64297 R3 2.08103 -0.00034 0.00000 -0.00140 -0.00140 2.07963 R4 4.12041 0.00048 0.00000 -0.04454 -0.04375 4.07666 R5 2.08498 0.00087 0.00000 0.00097 0.00090 2.08588 R6 2.80834 0.00189 0.00000 0.01757 0.01710 2.82544 R7 2.69125 -0.03110 0.00000 -0.07517 -0.07549 2.61576 R8 4.17176 0.00070 0.00000 -0.03191 -0.03264 4.13912 R9 2.08108 -0.00140 0.00000 0.00140 0.00140 2.08248 R10 2.81471 0.00359 0.00000 -0.00531 -0.00515 2.80956 R11 2.08058 -0.00190 0.00000 0.00199 0.00199 2.08256 R12 2.06675 0.00116 0.00000 -0.00119 -0.00119 2.06556 R13 2.63603 0.01055 0.00000 0.03382 0.03436 2.67039 R14 4.81054 -0.00034 0.00000 -0.03878 -0.03875 4.77179 R15 2.81558 0.00083 0.00000 0.00229 0.00230 2.81789 R16 2.06185 0.00041 0.00000 -0.00475 -0.00475 2.05710 R17 2.81039 0.00126 0.00000 0.00038 0.00044 2.81083 R18 2.12875 -0.00098 0.00000 -0.00199 -0.00199 2.12676 R19 2.12554 -0.00004 0.00000 -0.00092 -0.00092 2.12461 R20 2.87936 -0.00069 0.00000 0.00408 0.00435 2.88371 R21 2.12044 -0.00014 0.00000 -0.00205 -0.00205 2.11839 R22 2.13032 -0.00023 0.00000 0.00042 0.00042 2.13074 R23 2.66586 0.00198 0.00000 -0.00223 -0.00235 2.66351 R24 2.30525 0.00052 0.00000 0.00046 0.00046 2.30571 R25 2.66511 0.00159 0.00000 -0.00295 -0.00305 2.66205 R26 2.30544 0.00006 0.00000 0.00007 0.00007 2.30552 A1 2.06569 -0.00456 0.00000 -0.01321 -0.01343 2.05226 A2 2.02874 0.01243 0.00000 0.13647 0.13562 2.16436 A3 2.18711 -0.00798 0.00000 -0.12570 -0.12546 2.06165 A4 1.67498 -0.00344 0.00000 -0.00494 -0.00469 1.67029 A5 2.10979 0.00233 0.00000 0.01363 0.01327 2.12306 A6 2.06112 -0.00390 0.00000 -0.03483 -0.03476 2.02636 A7 1.71164 0.00301 0.00000 0.01759 0.01706 1.72870 A8 2.04223 0.00208 0.00000 0.01627 0.01673 2.05896 A9 1.57570 0.00069 0.00000 -0.01567 -0.01485 1.56086 A10 2.11716 -0.00372 0.00000 -0.01716 -0.01696 2.10020 A11 2.08150 0.00437 0.00000 0.03737 0.03657 2.11807 A12 1.71557 -0.00072 0.00000 0.01443 0.01475 1.73033 A13 1.73844 0.00057 0.00000 -0.01285 -0.01320 1.72525 A14 2.02811 -0.00084 0.00000 -0.01483 -0.01447 2.01364 A15 2.05888 0.00492 0.00000 0.01361 0.01329 2.07217 A16 2.03310 0.00741 0.00000 0.11302 0.11236 2.14546 A17 2.18425 -0.01235 0.00000 -0.13038 -0.12980 2.05445 A18 1.45810 0.00150 0.00000 0.00529 0.00534 1.46344 A19 1.91110 -0.00204 0.00000 -0.01465 -0.01442 1.89668 A20 1.87340 0.00026 0.00000 -0.00163 -0.00202 1.87137 A21 2.19785 0.00029 0.00000 0.01376 0.01387 2.21173 A22 1.10896 0.00105 0.00000 -0.00615 -0.00615 1.10281 A23 2.07239 0.00037 0.00000 0.00355 0.00351 2.07590 A24 2.33022 -0.00177 0.00000 -0.01303 -0.01287 2.31735 A25 1.86970 -0.00044 0.00000 -0.00979 -0.00997 1.85973 A26 1.78119 0.00079 0.00000 0.01161 0.01155 1.79274 A27 1.79100 0.00066 0.00000 0.00421 0.00329 1.79429 A28 1.63799 -0.00260 0.00000 0.00564 0.00567 1.64366 A29 1.68635 0.00191 0.00000 -0.04102 -0.04087 1.64547 A30 2.20320 0.00169 0.00000 0.02231 0.02252 2.22572 A31 1.87063 -0.00144 0.00000 -0.00362 -0.00378 1.86685 A32 2.11839 -0.00006 0.00000 -0.00693 -0.00733 2.11106 A33 1.90546 0.00101 0.00000 0.00659 0.00661 1.91207 A34 1.88778 -0.00112 0.00000 0.01129 0.01185 1.89963 A35 1.98943 0.00147 0.00000 -0.02682 -0.02779 1.96164 A36 1.85353 -0.00013 0.00000 -0.00233 -0.00256 1.85097 A37 1.91223 -0.00098 0.00000 0.00671 0.00707 1.91929 A38 1.91040 -0.00034 0.00000 0.00619 0.00646 1.91686 A39 1.95443 -0.00133 0.00000 0.00655 0.00428 1.95871 A40 1.94254 0.00007 0.00000 0.00640 0.00739 1.94993 A41 1.86741 0.00097 0.00000 -0.01401 -0.01366 1.85376 A42 1.93294 0.00115 0.00000 -0.00125 -0.00109 1.93185 A43 1.89991 -0.00086 0.00000 -0.00924 -0.00814 1.89177 A44 1.86258 0.00004 0.00000 0.01089 0.01059 1.87317 A45 1.89861 -0.00035 0.00000 0.00788 0.00788 1.90649 A46 2.35772 0.00032 0.00000 -0.00564 -0.00566 2.35205 A47 2.02661 0.00003 0.00000 -0.00203 -0.00206 2.02456 A48 1.89976 0.00023 0.00000 0.00403 0.00399 1.90375 A49 2.35323 0.00003 0.00000 -0.00309 -0.00327 2.34996 A50 2.03009 -0.00026 0.00000 -0.00136 -0.00154 2.02855 A51 1.87964 0.00204 0.00000 0.00126 0.00112 1.88076 D1 -1.17330 -0.00096 0.00000 -0.00339 -0.00337 -1.17667 D2 -2.93157 0.00151 0.00000 -0.00389 -0.00343 -2.93501 D3 0.61502 -0.00032 0.00000 0.00628 0.00594 0.62096 D4 1.91005 -0.00325 0.00000 -0.05093 -0.05370 1.85635 D5 0.15178 -0.00078 0.00000 -0.05142 -0.05376 0.09802 D6 -2.58482 -0.00261 0.00000 -0.04125 -0.04439 -2.62921 D7 0.09997 -0.00128 0.00000 -0.00240 -0.00165 0.09831 D8 3.12164 -0.00236 0.00000 -0.04404 -0.04511 3.07653 D9 -2.97760 0.00048 0.00000 0.03984 0.03635 -2.94125 D10 0.04407 -0.00060 0.00000 -0.00180 -0.00711 0.03696 D11 -1.49190 -0.00225 0.00000 -0.04182 -0.04177 -1.53368 D12 0.70545 -0.00165 0.00000 -0.02696 -0.02683 0.67862 D13 2.72939 -0.00309 0.00000 -0.04703 -0.04694 2.68245 D14 2.70491 0.00192 0.00000 -0.00839 -0.00827 2.69663 D15 -1.38093 0.00252 0.00000 0.00647 0.00667 -1.37426 D16 0.64301 0.00109 0.00000 -0.01360 -0.01344 0.62957 D17 -0.80476 0.00381 0.00000 -0.05963 -0.06004 -0.86480 D18 -2.97893 0.00324 0.00000 -0.06776 -0.06754 -3.04648 D19 1.27562 0.00260 0.00000 -0.07603 -0.07610 1.19952 D20 0.96203 0.00056 0.00000 -0.06402 -0.06486 0.89717 D21 -1.21214 0.00000 0.00000 -0.07215 -0.07236 -1.28450 D22 3.04242 -0.00065 0.00000 -0.08042 -0.08092 2.96150 D23 2.72615 0.00192 0.00000 -0.04984 -0.05080 2.67535 D24 0.55198 0.00136 0.00000 -0.05797 -0.05830 0.49367 D25 -1.47665 0.00071 0.00000 -0.06624 -0.06686 -1.54351 D26 1.17418 0.00191 0.00000 0.00427 0.00395 1.17813 D27 -1.83609 0.00146 0.00000 0.03035 0.02745 -1.80863 D28 2.91767 0.00108 0.00000 0.00964 0.01045 2.92812 D29 -0.09259 0.00063 0.00000 0.03573 0.03396 -0.05864 D30 -0.59187 0.00035 0.00000 0.02371 0.02421 -0.56766 D31 2.68105 -0.00010 0.00000 0.04979 0.04772 2.72877 D32 -1.32469 -0.00382 0.00000 -0.03613 -0.03614 -1.36083 D33 0.91759 -0.00275 0.00000 -0.00950 -0.00936 0.90823 D34 3.05067 -0.00298 0.00000 -0.02180 -0.02172 3.02896 D35 2.83404 -0.00009 0.00000 -0.01736 -0.01760 2.81644 D36 -1.20687 0.00098 0.00000 0.00927 0.00918 -1.19768 D37 0.92622 0.00075 0.00000 -0.00303 -0.00317 0.92305 D38 0.76575 0.00083 0.00000 -0.00245 -0.00295 0.76281 D39 3.00803 0.00191 0.00000 0.02418 0.02384 3.03187 D40 -1.14207 0.00167 0.00000 0.01188 0.01148 -1.13059 D41 2.49526 0.00207 0.00000 -0.08065 -0.08081 2.41444 D42 -1.77824 0.00184 0.00000 -0.07386 -0.07382 -1.85207 D43 0.35078 0.00156 0.00000 -0.07552 -0.07553 0.27525 D44 0.82377 -0.00006 0.00000 -0.06335 -0.06331 0.76046 D45 2.83345 -0.00029 0.00000 -0.05657 -0.05632 2.77714 D46 -1.32071 -0.00057 0.00000 -0.05823 -0.05802 -1.37874 D47 -0.99595 0.00071 0.00000 -0.06849 -0.06889 -1.06484 D48 1.01374 0.00047 0.00000 -0.06170 -0.06190 0.95183 D49 -3.14043 0.00019 0.00000 -0.06337 -0.06361 3.07915 D50 0.36653 -0.00297 0.00000 0.02472 0.02465 0.39118 D51 -1.45625 -0.00081 0.00000 0.00455 0.00460 -1.45165 D52 2.13140 -0.00107 0.00000 -0.01936 -0.01955 2.11185 D53 2.04678 -0.00244 0.00000 0.02640 0.02641 2.07319 D54 0.22400 -0.00028 0.00000 0.00623 0.00636 0.23036 D55 -2.47154 -0.00055 0.00000 -0.01768 -0.01779 -2.48932 D56 0.54689 -0.00314 0.00000 0.03199 0.03210 0.57899 D57 -1.27588 -0.00098 0.00000 0.01182 0.01204 -1.26384 D58 2.31176 -0.00125 0.00000 -0.01209 -0.01210 2.29966 D59 -1.65976 -0.00198 0.00000 0.03954 0.03954 -1.62022 D60 2.80065 0.00018 0.00000 0.01937 0.01948 2.82013 D61 0.10511 -0.00009 0.00000 -0.00453 -0.00466 0.10045 D62 -2.12697 0.00177 0.00000 0.04477 0.04465 -2.08232 D63 0.98887 0.00207 0.00000 0.05563 0.05548 1.04435 D64 2.54859 -0.00028 0.00000 0.03822 0.03826 2.58685 D65 -0.61876 0.00001 0.00000 0.04908 0.04910 -0.56966 D66 -0.07583 -0.00070 0.00000 0.02186 0.02192 -0.05391 D67 3.04001 -0.00040 0.00000 0.03272 0.03276 3.07276 D68 -2.57810 0.00131 0.00000 0.03704 0.03707 -2.54103 D69 0.53774 0.00161 0.00000 0.04790 0.04790 0.58564 D70 1.73842 0.00202 0.00000 -0.02563 -0.02596 1.71245 D71 -1.42032 0.00128 0.00000 -0.05811 -0.05848 -1.47880 D72 -0.10166 0.00094 0.00000 -0.01490 -0.01472 -0.11638 D73 3.02278 0.00020 0.00000 -0.04738 -0.04724 2.97555 D74 -2.82346 0.00013 0.00000 -0.04640 -0.04611 -2.86957 D75 0.30099 -0.00061 0.00000 -0.07887 -0.07863 0.22236 D76 0.30370 0.00072 0.00000 0.10122 0.10085 0.40455 D77 2.48319 0.00069 0.00000 0.11352 0.11294 2.59614 D78 -1.75744 0.00088 0.00000 0.12049 0.12029 -1.63715 D79 -1.83708 -0.00089 0.00000 0.10653 0.10652 -1.73056 D80 0.34241 -0.00092 0.00000 0.11883 0.11861 0.46102 D81 2.38497 -0.00073 0.00000 0.12580 0.12596 2.51092 D82 2.42021 0.00002 0.00000 0.10201 0.10183 2.52204 D83 -1.68348 -0.00001 0.00000 0.11431 0.11392 -1.56956 D84 0.35907 0.00018 0.00000 0.12128 0.12127 0.48034 D85 0.01167 0.00133 0.00000 -0.03046 -0.03055 -0.01888 D86 -3.10968 0.00109 0.00000 -0.03890 -0.03901 3.13450 D87 0.05331 -0.00119 0.00000 0.02877 0.02869 0.08201 D88 -3.07471 -0.00061 0.00000 0.05450 0.05451 -3.02020 Item Value Threshold Converged? Maximum Force 0.031096 0.000450 NO RMS Force 0.003736 0.000300 NO Maximum Displacement 0.227128 0.001800 NO RMS Displacement 0.055024 0.001200 NO Predicted change in Energy=-7.800794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539484 -0.456604 -0.594860 2 6 0 -1.715278 -1.250309 0.212260 3 6 0 -1.483333 1.448427 0.399342 4 6 0 -2.451886 0.931005 -0.443385 5 1 0 -3.174144 -0.851216 -1.402677 6 1 0 -3.014624 1.639031 -1.073091 7 6 0 0.138755 -0.631339 -0.700585 8 1 0 -0.063574 -1.453310 -1.392088 9 6 0 0.063401 0.750660 -0.985677 10 1 0 -0.388973 1.224642 -1.854977 11 1 0 -1.254523 2.526358 0.388653 12 1 0 -1.584555 -2.329692 0.021941 13 6 0 -1.046592 0.716491 1.617524 14 1 0 0.071722 0.789891 1.720398 15 1 0 -1.476225 1.227860 2.521937 16 6 0 -1.473221 -0.748546 1.599753 17 1 0 -0.729537 -1.384236 2.146998 18 1 0 -2.456883 -0.839220 2.143387 19 6 0 1.211156 -0.796301 0.322307 20 6 0 1.176396 1.407060 -0.248916 21 8 0 1.803750 0.456325 0.579915 22 8 0 1.652061 -1.737984 0.960706 23 8 0 1.660776 2.526809 -0.247496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400259 0.000000 3 C 2.394376 2.715138 0.000000 4 C 1.398599 2.393866 1.384200 0.000000 5 H 1.100491 2.212597 3.375570 2.149002 0.000000 6 H 2.201397 3.418876 2.132895 1.102045 2.517023 7 C 2.686014 2.157278 2.857697 3.036197 3.393608 8 H 2.785521 2.311551 3.693915 3.505571 3.168324 9 C 2.895727 2.933024 2.190329 2.579394 3.636151 10 H 3.006524 3.486824 2.515881 2.516829 3.502991 11 H 3.393595 3.808757 1.102000 2.161277 4.278062 12 H 2.191070 1.103801 3.798270 3.406015 2.596578 13 C 2.915394 2.508030 1.486755 2.503641 4.013203 14 H 3.705748 3.103267 2.144074 3.327232 4.794004 15 H 3.698968 3.396039 2.134036 3.135789 4.754795 16 C 2.457331 1.495158 2.503553 2.820123 3.452284 17 H 3.413824 2.175508 3.412695 3.877746 4.342856 18 H 2.766083 2.109082 3.036909 3.134504 3.617896 19 C 3.876067 2.963486 3.507849 4.121620 4.712690 20 C 4.171413 3.954247 2.737901 3.664543 5.035690 21 O 4.590994 3.928273 3.438283 4.402602 5.515412 22 O 4.650889 3.483815 4.505445 5.092873 5.446484 23 O 5.163681 5.086820 3.386255 4.415762 6.010154 6 7 8 9 10 6 H 0.000000 7 C 3.903478 0.000000 8 H 4.286377 1.093046 0.000000 9 C 3.204853 1.413109 2.244722 0.000000 10 H 2.770760 2.248507 2.737074 1.088569 0.000000 11 H 2.453977 3.619214 4.519641 2.603615 2.734505 12 H 4.358320 2.525122 2.254087 3.635879 4.193510 13 C 3.458850 2.931778 3.838245 2.830178 3.570567 14 H 4.248547 2.808121 3.838987 2.706372 3.631054 15 H 3.931916 4.055789 4.950136 3.860249 4.509934 16 C 3.901351 2.811362 3.381555 3.360547 4.123618 17 H 4.973001 3.070751 3.601862 3.873006 4.789366 18 H 4.098601 3.855999 4.313307 4.320947 4.952039 19 C 5.072987 1.491163 2.235118 2.328359 3.374195 20 C 4.277584 2.331474 3.320554 1.487425 2.250130 21 O 5.229527 2.365355 3.320000 2.359349 3.365567 22 O 6.108887 2.504924 2.925762 3.536325 4.568483 23 O 4.830023 3.534931 4.486069 2.500244 2.912233 11 12 13 14 15 11 H 0.000000 12 H 4.881047 0.000000 13 C 2.197494 3.480592 0.000000 14 H 2.558865 3.919159 1.125432 0.000000 15 H 2.507219 4.349470 1.124297 1.797337 0.000000 16 C 3.498512 2.236495 1.525994 2.183619 2.180965 17 H 4.319737 2.478066 2.189502 2.356020 2.742474 18 H 3.981441 2.735507 2.164645 3.037559 2.319010 19 C 4.138120 3.202735 3.010573 2.401868 4.019653 20 C 2.751125 4.653979 2.983649 2.340811 3.840070 21 O 3.697926 4.421972 3.044466 2.100449 3.889081 22 O 5.192310 3.421561 3.706559 3.076484 4.584740 23 O 2.983899 5.847253 3.753051 3.068319 4.381529 16 17 18 19 20 16 C 0.000000 17 H 1.121002 0.000000 18 H 1.127542 1.811293 0.000000 19 C 2.973219 2.727902 4.095447 0.000000 20 C 3.883900 4.142983 4.895876 2.276467 0.000000 21 O 3.637351 3.501565 4.719733 1.409468 1.408699 22 O 3.339874 2.684108 4.369203 1.220129 3.403049 23 O 4.895121 5.171408 5.831087 3.401454 1.220026 21 22 23 21 O 0.000000 22 O 2.232264 0.000000 23 O 2.234268 4.432638 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 2.392824 -0.119009 -0.821940 2 6 0 1.760518 1.038054 -0.350644 3 6 0 0.952165 -1.359966 0.633246 4 6 0 2.008197 -1.341293 -0.261438 5 1 0 3.096386 -0.134803 -1.668007 6 1 0 2.403954 -2.309898 -0.607391 7 6 0 -0.184829 0.560511 -1.151535 8 1 0 0.188955 1.066274 -2.045537 9 6 0 -0.409822 -0.825975 -0.996903 10 1 0 -0.071722 -1.629352 -1.649021 11 1 0 0.496198 -2.316400 0.936119 12 1 0 1.865413 2.007126 -0.868595 13 6 0 0.685528 -0.211844 1.539425 14 1 0 -0.422126 -0.018129 1.586057 15 1 0 0.996165 -0.492991 2.582740 16 6 0 1.418117 1.054243 1.104690 17 1 0 0.829939 1.967241 1.382408 18 1 0 2.399039 1.105513 1.658327 19 6 0 -1.194776 1.252396 -0.300144 20 6 0 -1.637041 -0.976908 -0.170110 21 8 0 -2.043222 0.292162 0.286958 22 8 0 -1.421151 2.415464 -0.009039 23 8 0 -2.351563 -1.915857 0.140207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467428 0.8784729 0.6730819 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.5425946119 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=895364. SCF Done: E(RAM1) = -0.414300137747E-01 A.U. after 15 cycles Convg = 0.4265D-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 -0.002902065 -0.000573108 0.001043425 2 6 -0.003985991 0.005163038 -0.000778864 3 6 0.005408499 0.006304255 0.005831959 4 6 -0.005839959 0.001584076 -0.003225475 5 1 0.003746153 -0.004036717 0.001083926 6 1 -0.001374642 -0.005033009 -0.002930890 7 6 0.001769390 0.003143274 -0.006774973 8 1 0.000374842 0.000866949 -0.002319241 9 6 0.005291757 -0.005842340 0.006632910 10 1 0.000078938 -0.000329273 -0.001826235 11 1 0.000368903 0.001074196 -0.000478586 12 1 -0.002728746 0.002505523 0.002206600 13 6 -0.001600087 -0.004626024 0.001854226 14 1 -0.004538885 0.001093554 0.006993824 15 1 -0.001411963 -0.000983646 -0.000448306 16 6 -0.000537313 0.001672910 -0.000324950 17 1 0.001266128 0.000857373 -0.001917781 18 1 0.001280827 -0.001107489 0.001538587 19 6 -0.001959632 -0.002932975 0.000377027 20 6 0.000974438 0.001103238 -0.004587411 21 8 0.006657187 -0.000924932 -0.003390565 22 8 0.000758307 -0.000497687 -0.000397560 23 8 -0.001096086 0.001518813 0.001838353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993824 RMS 0.003142173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010401655 RMS 0.002457841 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 --- -0.07148 -0.00457 0.00155 0.00524 0.00613 Eigenvalues --- 0.00769 0.01153 0.01445 0.01647 0.01936 Eigenvalues --- 0.02091 0.02324 0.02566 0.02776 0.02889 Eigenvalues --- 0.03087 0.03240 0.03324 0.03521 0.03587 Eigenvalues --- 0.03746 0.03813 0.03966 0.04301 0.05602 Eigenvalues --- 0.05947 0.06186 0.06818 0.07159 0.07424 Eigenvalues --- 0.07749 0.08696 0.09353 0.09872 0.10727 Eigenvalues --- 0.12122 0.14204 0.15234 0.15681 0.18400 Eigenvalues --- 0.24403 0.25998 0.26454 0.28960 0.29516 Eigenvalues --- 0.29597 0.31840 0.31922 0.32179 0.32267 Eigenvalues --- 0.32440 0.32898 0.33092 0.35430 0.36850 Eigenvalues --- 0.36940 0.38182 0.41061 0.45400 0.46233 Eigenvalues --- 0.56982 1.18658 1.19429 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 0.59154 0.51454 0.22834 0.14281 -0.13225 D24 D55 R7 D25 D23 1 -0.11995 -0.11520 -0.11488 -0.11445 -0.11427 RFO step: Lambda0=5.846794766D-04 Lambda=-9.08918786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07619388 RMS(Int)= 0.00414428 Iteration 2 RMS(Cart)= 0.00453091 RMS(Int)= 0.00079796 Iteration 3 RMS(Cart)= 0.00002149 RMS(Int)= 0.00079764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64611 -0.00713 0.00000 -0.00969 -0.00952 2.63658 R2 2.64297 -0.00265 0.00000 0.00105 0.00159 2.64456 R3 2.07963 -0.00151 0.00000 -0.00065 -0.00065 2.07897 R4 4.07666 0.00614 0.00000 0.04780 0.04705 4.12372 R5 2.08588 -0.00275 0.00000 -0.00218 -0.00172 2.08416 R6 2.82544 0.00087 0.00000 -0.00753 -0.00764 2.81780 R7 2.61576 0.01040 0.00000 0.01453 0.01488 2.63063 R8 4.13912 0.00963 0.00000 -0.03519 -0.03505 4.10407 R9 2.08248 0.00113 0.00000 0.00055 0.00055 2.08302 R10 2.80956 0.00514 0.00000 0.00339 0.00330 2.81286 R11 2.08256 -0.00086 0.00000 -0.00263 -0.00263 2.07993 R12 2.06556 0.00075 0.00000 0.00004 0.00004 2.06560 R13 2.67039 -0.00198 0.00000 -0.00742 -0.00744 2.66295 R14 4.77179 0.00073 0.00000 0.06128 0.06142 4.83321 R15 2.81789 0.00056 0.00000 -0.00338 -0.00338 2.81451 R16 2.05710 0.00128 0.00000 0.00336 0.00336 2.06045 R17 2.81083 0.00074 0.00000 0.00059 0.00074 2.81156 R18 2.12676 -0.00380 0.00000 -0.00005 -0.00005 2.12671 R19 2.12461 -0.00027 0.00000 0.00177 0.00177 2.12638 R20 2.88371 -0.00278 0.00000 -0.00315 -0.00335 2.88036 R21 2.11839 -0.00058 0.00000 0.00348 0.00348 2.12187 R22 2.13074 -0.00029 0.00000 -0.00187 -0.00187 2.12887 R23 2.66351 0.00161 0.00000 0.00222 0.00197 2.66548 R24 2.30571 0.00045 0.00000 0.00031 0.00031 2.30602 R25 2.66205 0.00161 0.00000 0.00029 0.00012 2.66218 R26 2.30552 0.00096 0.00000 0.00044 0.00044 2.30595 A1 2.05226 0.00189 0.00000 0.01145 0.01029 2.06255 A2 2.16436 -0.00632 0.00000 -0.03292 -0.03234 2.13201 A3 2.06165 0.00436 0.00000 0.02088 0.02145 2.08310 A4 1.67029 -0.00133 0.00000 -0.00963 -0.00926 1.66103 A5 2.12306 -0.00111 0.00000 -0.01484 -0.01441 2.10864 A6 2.02636 0.00149 0.00000 0.03232 0.03098 2.05734 A7 1.72870 0.00524 0.00000 -0.02263 -0.02326 1.70544 A8 2.05896 -0.00113 0.00000 -0.00922 -0.00842 2.05054 A9 1.56086 -0.00386 0.00000 0.01433 0.01490 1.57575 A10 2.10020 0.00051 0.00000 0.00457 0.00486 2.10507 A11 2.11807 -0.00179 0.00000 -0.01483 -0.01626 2.10181 A12 1.73033 0.00019 0.00000 -0.02293 -0.02248 1.70784 A13 1.72525 0.00477 0.00000 0.02745 0.02643 1.75168 A14 2.01364 0.00091 0.00000 0.00348 0.00447 2.01810 A15 2.07217 -0.00232 0.00000 -0.00661 -0.00758 2.06459 A16 2.14546 -0.00476 0.00000 -0.02361 -0.02317 2.12228 A17 2.05445 0.00709 0.00000 0.03231 0.03275 2.08721 A18 1.46344 -0.00021 0.00000 0.02319 0.02371 1.48714 A19 1.89668 -0.00126 0.00000 -0.00617 -0.00722 1.88946 A20 1.87137 0.00279 0.00000 -0.02435 -0.02410 1.84727 A21 2.21173 0.00087 0.00000 -0.00974 -0.00943 2.20229 A22 1.10281 0.00081 0.00000 0.04376 0.04433 1.14714 A23 2.07590 -0.00180 0.00000 0.00816 0.00796 2.08387 A24 2.31735 -0.00133 0.00000 -0.00311 -0.00493 2.31241 A25 1.85973 0.00026 0.00000 0.00386 0.00391 1.86364 A26 1.79274 0.00105 0.00000 -0.03838 -0.03817 1.75457 A27 1.79429 0.00038 0.00000 0.03242 0.03044 1.82473 A28 1.64366 -0.00243 0.00000 -0.02072 -0.01982 1.62383 A29 1.64547 0.00417 0.00000 0.02014 0.02079 1.66626 A30 2.22572 -0.00016 0.00000 -0.01705 -0.01654 2.20918 A31 1.86685 0.00066 0.00000 0.00170 0.00125 1.86810 A32 2.11106 -0.00113 0.00000 0.00423 0.00389 2.11495 A33 1.91207 0.00225 0.00000 0.00170 0.00270 1.91476 A34 1.89963 0.00127 0.00000 -0.01936 -0.01775 1.88188 A35 1.96164 -0.00155 0.00000 0.02544 0.02114 1.98278 A36 1.85097 -0.00173 0.00000 0.00513 0.00445 1.85542 A37 1.91929 -0.00114 0.00000 -0.00402 -0.00311 1.91618 A38 1.91686 0.00093 0.00000 -0.01027 -0.00867 1.90819 A39 1.95871 0.00130 0.00000 0.01675 0.01189 1.97060 A40 1.94993 0.00079 0.00000 -0.01880 -0.01695 1.93298 A41 1.85376 -0.00144 0.00000 0.01447 0.01529 1.86904 A42 1.93185 -0.00156 0.00000 -0.00999 -0.00876 1.92309 A43 1.89177 0.00065 0.00000 0.00783 0.00911 1.90088 A44 1.87317 0.00022 0.00000 -0.00952 -0.01013 1.86304 A45 1.90649 0.00024 0.00000 -0.00270 -0.00282 1.90367 A46 2.35205 -0.00009 0.00000 0.00367 0.00370 2.35576 A47 2.02456 -0.00013 0.00000 -0.00110 -0.00108 2.02348 A48 1.90375 -0.00003 0.00000 -0.00091 -0.00097 1.90278 A49 2.34996 0.00011 0.00000 0.00141 0.00122 2.35118 A50 2.02855 -0.00011 0.00000 0.00076 0.00058 2.02913 A51 1.88076 -0.00107 0.00000 0.00173 0.00133 1.88209 D1 -1.17667 -0.00343 0.00000 0.01087 0.01144 -1.16523 D2 -2.93501 -0.00007 0.00000 0.00727 0.00704 -2.92797 D3 0.62096 0.00213 0.00000 -0.01290 -0.01368 0.60727 D4 1.85635 -0.00388 0.00000 0.00582 0.00656 1.86292 D5 0.09802 -0.00052 0.00000 0.00222 0.00216 0.10017 D6 -2.62921 0.00168 0.00000 -0.01795 -0.01856 -2.64777 D7 0.09831 -0.00122 0.00000 -0.03313 -0.03297 0.06535 D8 3.07653 -0.00045 0.00000 -0.01481 -0.01482 3.06171 D9 -2.94125 -0.00013 0.00000 -0.02497 -0.02481 -2.96607 D10 0.03696 0.00064 0.00000 -0.00665 -0.00667 0.03029 D11 -1.53368 0.00368 0.00000 0.07233 0.07179 -1.46188 D12 0.67862 0.00439 0.00000 0.06917 0.06902 0.74763 D13 2.68245 0.00550 0.00000 0.05806 0.05799 2.74044 D14 2.69663 0.00143 0.00000 0.04566 0.04633 2.74296 D15 -1.37426 0.00213 0.00000 0.04251 0.04356 -1.33071 D16 0.62957 0.00325 0.00000 0.03139 0.03253 0.66210 D17 -0.86480 -0.00170 0.00000 0.12602 0.12603 -0.73878 D18 -3.04648 -0.00125 0.00000 0.14097 0.14169 -2.90479 D19 1.19952 -0.00109 0.00000 0.15370 0.15382 1.35334 D20 0.89717 -0.00006 0.00000 0.11132 0.11027 1.00745 D21 -1.28450 0.00039 0.00000 0.12627 0.12593 -1.15857 D22 2.96150 0.00055 0.00000 0.13901 0.13807 3.09957 D23 2.67535 0.00044 0.00000 0.10849 0.10791 2.78325 D24 0.49367 0.00089 0.00000 0.12344 0.12357 0.61724 D25 -1.54351 0.00105 0.00000 0.13618 0.13570 -1.40781 D26 1.17813 0.00223 0.00000 0.02022 0.01972 1.19785 D27 -1.80863 0.00256 0.00000 0.00791 0.00712 -1.80151 D28 2.92812 0.00021 0.00000 0.00249 0.00291 2.93103 D29 -0.05864 0.00055 0.00000 -0.00982 -0.00969 -0.06833 D30 -0.56766 -0.00081 0.00000 -0.01943 -0.01844 -0.58610 D31 2.72877 -0.00048 0.00000 -0.03173 -0.03104 2.69773 D32 -1.36083 0.00098 0.00000 0.05864 0.05892 -1.30191 D33 0.90823 0.00005 0.00000 0.04235 0.04258 0.95081 D34 3.02896 -0.00086 0.00000 0.04653 0.04640 3.07536 D35 2.81644 0.00115 0.00000 0.05333 0.05335 2.86980 D36 -1.19768 0.00022 0.00000 0.03704 0.03702 -1.16067 D37 0.92305 -0.00069 0.00000 0.04122 0.04083 0.96388 D38 0.76281 -0.00111 0.00000 0.04843 0.04793 0.81074 D39 3.03187 -0.00204 0.00000 0.03214 0.03159 3.06346 D40 -1.13059 -0.00296 0.00000 0.03632 0.03541 -1.09518 D41 2.41444 0.00127 0.00000 0.14138 0.14070 2.55515 D42 -1.85207 0.00115 0.00000 0.13766 0.13763 -1.71443 D43 0.27525 0.00218 0.00000 0.12789 0.12794 0.40319 D44 0.76046 0.00326 0.00000 0.11027 0.11040 0.87086 D45 2.77714 0.00314 0.00000 0.10656 0.10733 2.88447 D46 -1.37874 0.00417 0.00000 0.09679 0.09764 -1.28110 D47 -1.06484 0.00025 0.00000 0.12093 0.12072 -0.94413 D48 0.95183 0.00013 0.00000 0.11721 0.11765 1.06948 D49 3.07915 0.00116 0.00000 0.10744 0.10795 -3.09609 D50 0.39118 -0.00171 0.00000 -0.07451 -0.07495 0.31623 D51 -1.45165 0.00128 0.00000 -0.06700 -0.06675 -1.51840 D52 2.11185 0.00311 0.00000 -0.04115 -0.04129 2.07056 D53 2.07319 -0.00261 0.00000 -0.05294 -0.05348 2.01970 D54 0.23036 0.00038 0.00000 -0.04543 -0.04529 0.18507 D55 -2.48932 0.00221 0.00000 -0.01958 -0.01982 -2.50914 D56 0.57899 -0.00370 0.00000 -0.10892 -0.10937 0.46962 D57 -1.26384 -0.00070 0.00000 -0.10141 -0.10117 -1.36501 D58 2.29966 0.00112 0.00000 -0.07556 -0.07571 2.22396 D59 -1.62022 -0.00448 0.00000 -0.04517 -0.04553 -1.66575 D60 2.82013 -0.00148 0.00000 -0.03766 -0.03733 2.78280 D61 0.10045 0.00035 0.00000 -0.01181 -0.01187 0.08858 D62 -2.08232 -0.00135 0.00000 0.00284 0.00350 -2.07882 D63 1.04435 0.00044 0.00000 -0.00925 -0.00877 1.03558 D64 2.58685 -0.00209 0.00000 -0.01370 -0.01349 2.57336 D65 -0.56966 -0.00030 0.00000 -0.02580 -0.02576 -0.59542 D66 -0.05391 -0.00133 0.00000 -0.01416 -0.01438 -0.06829 D67 3.07276 0.00046 0.00000 -0.02626 -0.02665 3.04612 D68 -2.54103 -0.00064 0.00000 0.01695 0.01737 -2.52366 D69 0.58564 0.00116 0.00000 0.00485 0.00511 0.59074 D70 1.71245 0.00265 0.00000 0.07582 0.07440 1.78685 D71 -1.47880 0.00185 0.00000 0.10960 0.10841 -1.37039 D72 -0.11638 0.00075 0.00000 0.03452 0.03479 -0.08159 D73 2.97555 -0.00005 0.00000 0.06830 0.06880 3.04434 D74 -2.86957 0.00219 0.00000 0.06447 0.06451 -2.80506 D75 0.22236 0.00139 0.00000 0.09826 0.09852 0.32088 D76 0.40455 -0.00246 0.00000 -0.17192 -0.17245 0.23210 D77 2.59614 -0.00164 0.00000 -0.19176 -0.19260 2.40354 D78 -1.63715 -0.00187 0.00000 -0.20432 -0.20446 -1.84161 D79 -1.73056 -0.00346 0.00000 -0.18879 -0.18852 -1.91908 D80 0.46102 -0.00263 0.00000 -0.20863 -0.20867 0.25235 D81 2.51092 -0.00286 0.00000 -0.22119 -0.22054 2.29039 D82 2.52204 -0.00124 0.00000 -0.18668 -0.18709 2.33495 D83 -1.56956 -0.00041 0.00000 -0.20651 -0.20724 -1.77680 D84 0.48034 -0.00064 0.00000 -0.21907 -0.21910 0.26124 D85 -0.01888 0.00182 0.00000 0.03556 0.03596 0.01707 D86 3.13450 0.00040 0.00000 0.04506 0.04555 -3.10314 D87 0.08201 -0.00167 0.00000 -0.04325 -0.04364 0.03836 D88 -3.02020 -0.00104 0.00000 -0.07007 -0.07062 -3.09082 Item Value Threshold Converged? Maximum Force 0.010402 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.366820 0.001800 NO RMS Displacement 0.076537 0.001200 NO Predicted change in Energy=-6.870361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552551 -0.456541 -0.574481 2 6 0 -1.726985 -1.233756 0.238547 3 6 0 -1.484283 1.471620 0.365729 4 6 0 -2.454054 0.936036 -0.477217 5 1 0 -3.192212 -0.898887 -1.352609 6 1 0 -3.023471 1.602344 -1.142972 7 6 0 0.130968 -0.630951 -0.734353 8 1 0 -0.103020 -1.413227 -1.461048 9 6 0 0.079265 0.758699 -0.962314 10 1 0 -0.349921 1.259133 -1.830772 11 1 0 -1.237319 2.545168 0.326455 12 1 0 -1.619050 -2.317192 0.062816 13 6 0 -1.107921 0.769980 1.623383 14 1 0 -0.014955 0.932998 1.836427 15 1 0 -1.670338 1.253933 2.469330 16 6 0 -1.412745 -0.723320 1.603877 17 1 0 -0.561714 -1.298426 2.057508 18 1 0 -2.316595 -0.919922 2.246931 19 6 0 1.208281 -0.862488 0.267655 20 6 0 1.202015 1.367615 -0.199264 21 8 0 1.841409 0.364616 0.555578 22 8 0 1.622805 -1.833458 0.879620 23 8 0 1.667577 2.491827 -0.107459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395219 0.000000 3 C 2.396455 2.719216 0.000000 4 C 1.399440 2.397695 1.392072 0.000000 5 H 1.100144 2.188790 3.389544 2.162898 0.000000 6 H 2.187225 3.410708 2.159252 1.100651 2.515666 7 C 2.693929 2.182177 2.870544 3.033794 3.390805 8 H 2.775149 2.357561 3.683388 3.466168 3.133594 9 C 2.924667 2.945247 2.171782 2.585434 3.688154 10 H 3.061599 3.520352 2.481239 2.522673 3.600598 11 H 3.398791 3.811531 1.102289 2.171553 4.301439 12 H 2.177060 1.102889 3.803289 3.401816 2.547519 13 C 2.902055 2.513160 1.488502 2.500434 3.998239 14 H 3.765991 3.190469 2.147554 3.361869 4.860114 15 H 3.601223 3.341886 2.123002 3.065519 4.643054 16 C 2.472969 1.491113 2.521089 2.858101 3.455161 17 H 3.405814 2.161171 3.374374 3.872802 4.325280 18 H 2.868931 2.116540 3.154542 3.299160 3.704570 19 C 3.875286 2.958796 3.564769 4.147556 4.689447 20 C 4.191074 3.941807 2.747040 3.691931 5.077052 21 O 4.610663 3.922848 3.510232 4.454681 5.529462 22 O 4.630757 3.462905 4.565262 5.111935 5.388938 23 O 5.169184 5.052003 3.346484 4.420978 6.055154 6 7 8 9 10 6 H 0.000000 7 C 3.886524 0.000000 8 H 4.209973 1.093066 0.000000 9 C 3.220457 1.409172 2.235895 0.000000 10 H 2.781859 2.237366 2.709089 1.090345 0.000000 11 H 2.497694 3.617355 4.488953 2.566279 2.663642 12 H 4.334637 2.557626 2.331879 3.660091 4.241045 13 C 3.466249 3.009381 3.910235 2.845236 3.570017 14 H 4.286725 3.012663 4.047947 2.805746 3.696879 15 H 3.873123 4.130505 5.001810 3.883626 4.498267 16 C 3.943137 2.803373 3.403692 3.317802 4.105670 17 H 4.971698 2.952934 3.550186 3.709709 4.658829 18 H 4.284033 3.868090 4.346536 4.342484 5.024316 19 C 5.096371 1.489373 2.238580 2.327177 3.366402 20 C 4.335945 2.329748 3.320888 1.487815 2.254349 21 O 5.299443 2.362346 3.317877 2.358909 3.361064 22 O 6.122376 2.505296 2.938332 3.534758 4.560920 23 O 4.885632 3.536368 4.496295 2.501449 2.925686 11 12 13 14 15 11 H 0.000000 12 H 4.884442 0.000000 13 C 2.202285 3.496749 0.000000 14 H 2.524536 4.035164 1.125405 0.000000 15 H 2.539037 4.306608 1.125233 1.801071 0.000000 16 C 3.513631 2.226625 1.524219 2.179744 2.173682 17 H 4.269216 2.476821 2.182913 2.308045 2.813037 18 H 4.106083 2.685013 2.169210 2.983181 2.278762 19 C 4.194823 3.186208 3.141296 2.679762 4.196791 20 C 2.759232 4.648106 3.002501 2.411212 3.922336 21 O 3.779665 4.405642 3.162763 2.325881 4.097035 22 O 5.259150 3.377986 3.845509 3.354253 4.785807 23 O 2.937609 5.827312 3.696479 3.006585 4.394758 16 17 18 19 20 16 C 0.000000 17 H 1.122845 0.000000 18 H 1.126551 1.805202 0.000000 19 C 2.945273 2.554701 4.042967 0.000000 20 C 3.802669 3.912995 4.857706 2.278467 0.000000 21 O 3.587764 3.285803 4.669015 1.410509 1.408765 22 O 3.312327 2.538859 4.268836 1.220292 3.404103 23 O 4.770138 4.901309 5.749505 3.406331 1.220258 21 22 23 21 O 0.000000 22 O 2.232558 0.000000 23 O 2.234919 4.436712 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 2.405529 0.037352 -0.801877 2 6 0 1.711691 1.118697 -0.257892 3 6 0 1.017743 -1.388435 0.533855 4 6 0 2.073982 -1.249175 -0.362152 5 1 0 3.119921 0.156834 -1.629939 6 1 0 2.532043 -2.146208 -0.805938 7 6 0 -0.208663 0.588105 -1.148179 8 1 0 0.162108 1.109188 -2.034630 9 6 0 -0.387584 -0.803314 -1.015121 10 1 0 -0.037448 -1.572271 -1.704297 11 1 0 0.594977 -2.382553 0.753033 12 1 0 1.788944 2.123109 -0.706838 13 6 0 0.748510 -0.335749 1.551207 14 1 0 -0.358898 -0.262787 1.737917 15 1 0 1.211304 -0.668112 2.521519 16 6 0 1.299350 1.034089 1.172574 17 1 0 0.551054 1.834186 1.418907 18 1 0 2.215246 1.243865 1.794060 19 6 0 -1.244426 1.238043 -0.297881 20 6 0 -1.605913 -1.008794 -0.186238 21 8 0 -2.077680 0.243202 0.254852 22 8 0 -1.498095 2.386998 0.025642 23 8 0 -2.254296 -1.982721 0.160309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359730 0.8775278 0.6717189 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.8571346871 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=895364. SCF Done: E(RAM1) = -0.469773970944E-01 A.U. after 15 cycles Convg = 0.9835D-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 -0.002645231 0.000824645 0.000904321 2 6 -0.001093229 0.003656829 -0.000341439 3 6 -0.000849355 0.001401672 0.000393495 4 6 -0.002096433 0.000127431 0.001505954 5 1 0.002490992 -0.001473378 -0.000041094 6 1 0.000450056 -0.002449794 -0.001716461 7 6 0.001062797 -0.000540238 -0.005490306 8 1 -0.000802924 0.000278492 -0.000532212 9 6 0.003762396 -0.002902593 0.003155955 10 1 0.000759818 0.000395420 -0.001135744 11 1 -0.000395296 0.000532989 -0.000113105 12 1 -0.001248183 0.001404372 0.001926918 13 6 0.000524481 -0.001497285 0.000989488 14 1 -0.001053777 0.000059957 0.001722680 15 1 -0.000407726 -0.000441513 -0.000120576 16 6 0.000253174 0.000503128 -0.000394263 17 1 0.000451467 0.000303774 -0.000688878 18 1 0.000421540 -0.000504400 0.000223305 19 6 -0.001904292 -0.000072711 0.001565305 20 6 -0.000066602 0.000913227 -0.000661663 21 8 0.001562982 -0.000351185 -0.000839704 22 8 0.001207884 -0.000639995 -0.000988914 23 8 -0.000384537 0.000471157 0.000676938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005490306 RMS 0.001469698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003857939 RMS 0.000846395 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07049 -0.00097 0.00066 0.00524 0.00675 Eigenvalues --- 0.00867 0.01151 0.01379 0.01637 0.01936 Eigenvalues --- 0.02099 0.02320 0.02562 0.02761 0.02907 Eigenvalues --- 0.03095 0.03249 0.03304 0.03532 0.03593 Eigenvalues --- 0.03767 0.03811 0.03953 0.04329 0.05665 Eigenvalues --- 0.05993 0.06160 0.06800 0.07106 0.07418 Eigenvalues --- 0.07617 0.08598 0.09550 0.09968 0.10478 Eigenvalues --- 0.12177 0.14292 0.15265 0.15798 0.18400 Eigenvalues --- 0.24458 0.26179 0.26521 0.29080 0.29554 Eigenvalues --- 0.29715 0.31857 0.31941 0.32180 0.32264 Eigenvalues --- 0.32466 0.32921 0.33096 0.35562 0.36977 Eigenvalues --- 0.37075 0.38264 0.41084 0.45640 0.46621 Eigenvalues --- 0.57005 1.18660 1.19436 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.58377 -0.51868 -0.23535 -0.14555 0.13177 R7 D55 D24 R1 D60 1 0.12161 0.12076 0.11437 0.11036 -0.10998 RFO step: Lambda0=1.176492548D-04 Lambda=-4.38584967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11682675 RMS(Int)= 0.00973766 Iteration 2 RMS(Cart)= 0.01081854 RMS(Int)= 0.00242377 Iteration 3 RMS(Cart)= 0.00012944 RMS(Int)= 0.00242110 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00242110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63658 -0.00280 0.00000 -0.00712 -0.00597 2.63062 R2 2.64456 -0.00204 0.00000 -0.01505 -0.01300 2.63156 R3 2.07897 -0.00083 0.00000 -0.00212 -0.00212 2.07685 R4 4.12372 0.00198 0.00000 -0.07994 -0.08686 4.03686 R5 2.08416 -0.00120 0.00000 -0.00709 -0.00397 2.08019 R6 2.81780 -0.00067 0.00000 0.00243 0.00308 2.82088 R7 2.63063 0.00226 0.00000 0.00386 0.00473 2.63536 R8 4.10407 0.00386 0.00000 0.06276 0.06377 4.16784 R9 2.08302 0.00043 0.00000 0.00276 0.00276 2.08579 R10 2.81286 0.00206 0.00000 0.00460 0.00385 2.81671 R11 2.07993 -0.00068 0.00000 -0.00073 -0.00073 2.07920 R12 2.06560 0.00033 0.00000 0.00079 0.00079 2.06638 R13 2.66295 -0.00116 0.00000 0.00762 0.00430 2.66725 R14 4.83321 0.00000 0.00000 -0.06605 -0.06344 4.76977 R15 2.81451 0.00025 0.00000 0.00569 0.00523 2.81973 R16 2.06045 0.00079 0.00000 0.00482 0.00482 2.06528 R17 2.81156 0.00030 0.00000 -0.00381 -0.00410 2.80747 R18 2.12671 -0.00069 0.00000 -0.00155 -0.00155 2.12515 R19 2.12638 -0.00008 0.00000 -0.00179 -0.00179 2.12459 R20 2.88036 -0.00148 0.00000 -0.00651 -0.00661 2.87375 R21 2.12187 -0.00009 0.00000 -0.00072 -0.00072 2.12115 R22 2.12887 -0.00012 0.00000 0.00195 0.00195 2.13083 R23 2.66548 0.00058 0.00000 -0.00640 -0.00542 2.66005 R24 2.30602 0.00042 0.00000 0.00089 0.00089 2.30690 R25 2.66218 0.00061 0.00000 0.00269 0.00380 2.66598 R26 2.30595 0.00034 0.00000 0.00024 0.00024 2.30619 A1 2.06255 0.00042 0.00000 -0.01384 -0.01442 2.04813 A2 2.13201 -0.00245 0.00000 -0.02338 -0.02479 2.10722 A3 2.08310 0.00196 0.00000 0.02716 0.02418 2.10728 A4 1.66103 0.00008 0.00000 -0.01284 -0.01638 1.64465 A5 2.10864 -0.00046 0.00000 0.01403 0.01038 2.11902 A6 2.05734 0.00095 0.00000 0.00294 0.00307 2.06042 A7 1.70544 0.00125 0.00000 0.08903 0.08797 1.79341 A8 2.05054 -0.00075 0.00000 -0.04761 -0.04681 2.00373 A9 1.57575 -0.00055 0.00000 0.01977 0.01829 1.59404 A10 2.10507 0.00014 0.00000 -0.00843 -0.00848 2.09659 A11 2.10181 -0.00037 0.00000 0.01641 0.01706 2.11887 A12 1.70784 0.00003 0.00000 0.02392 0.02675 1.73460 A13 1.75168 0.00067 0.00000 -0.03202 -0.03420 1.71747 A14 2.01810 0.00018 0.00000 -0.01220 -0.01244 2.00566 A15 2.06459 -0.00053 0.00000 -0.00038 -0.00135 2.06324 A16 2.12228 -0.00220 0.00000 -0.04248 -0.04362 2.07867 A17 2.08721 0.00267 0.00000 0.03080 0.02866 2.11587 A18 1.48714 0.00012 0.00000 0.05425 0.05454 1.54169 A19 1.88946 -0.00041 0.00000 -0.00733 -0.01140 1.87806 A20 1.84727 0.00047 0.00000 -0.04589 -0.04385 1.80342 A21 2.20229 0.00013 0.00000 0.00037 0.00028 2.20258 A22 1.14714 0.00052 0.00000 0.10354 0.10694 1.25407 A23 2.08387 -0.00019 0.00000 0.00413 0.00438 2.08825 A24 2.31241 -0.00050 0.00000 0.02727 0.01189 2.32431 A25 1.86364 -0.00003 0.00000 -0.00783 -0.00746 1.85619 A26 1.75457 0.00010 0.00000 -0.11446 -0.11028 1.64429 A27 1.82473 -0.00019 0.00000 0.04198 0.03172 1.85644 A28 1.62383 -0.00053 0.00000 -0.03052 -0.02641 1.59742 A29 1.66626 0.00103 0.00000 0.02832 0.03234 1.69860 A30 2.20918 -0.00029 0.00000 -0.01479 -0.01385 2.19533 A31 1.86810 0.00065 0.00000 0.00858 0.00795 1.87605 A32 2.11495 -0.00044 0.00000 -0.00906 -0.00930 2.10565 A33 1.91476 0.00080 0.00000 0.00338 0.00301 1.91777 A34 1.88188 0.00061 0.00000 0.01549 0.01559 1.89747 A35 1.98278 -0.00094 0.00000 -0.02656 -0.02617 1.95661 A36 1.85542 -0.00046 0.00000 -0.00247 -0.00248 1.85294 A37 1.91618 -0.00006 0.00000 0.00366 0.00185 1.91803 A38 1.90819 0.00009 0.00000 0.00822 0.00985 1.91805 A39 1.97060 0.00036 0.00000 0.00653 0.00602 1.97662 A40 1.93298 0.00017 0.00000 0.00849 0.00881 1.94179 A41 1.86904 -0.00054 0.00000 -0.01622 -0.01631 1.85273 A42 1.92309 -0.00023 0.00000 0.00763 0.00592 1.92901 A43 1.90088 0.00012 0.00000 -0.00364 -0.00170 1.89918 A44 1.86304 0.00011 0.00000 -0.00439 -0.00442 1.85862 A45 1.90367 0.00001 0.00000 0.00773 0.00548 1.90915 A46 2.35576 0.00002 0.00000 -0.00814 -0.00800 2.34776 A47 2.02348 -0.00001 0.00000 0.00186 0.00208 2.02556 A48 1.90278 -0.00042 0.00000 -0.00080 -0.00214 1.90064 A49 2.35118 0.00022 0.00000 0.00517 0.00583 2.35701 A50 2.02913 0.00019 0.00000 -0.00434 -0.00365 2.02549 A51 1.88209 -0.00020 0.00000 0.00046 0.00036 1.88246 D1 -1.16523 -0.00110 0.00000 -0.07859 -0.07490 -1.24013 D2 -2.92797 -0.00029 0.00000 -0.08015 -0.07820 -3.00617 D3 0.60727 0.00058 0.00000 0.01711 0.01791 0.62519 D4 1.86292 -0.00166 0.00000 -0.17991 -0.17630 1.68662 D5 0.10017 -0.00085 0.00000 -0.18147 -0.17959 -0.07942 D6 -2.64777 0.00002 0.00000 -0.08421 -0.08348 -2.73125 D7 0.06535 -0.00029 0.00000 -0.00552 -0.00607 0.05928 D8 3.06171 -0.00058 0.00000 -0.09846 -0.09807 2.96364 D9 -2.96607 0.00054 0.00000 0.09617 0.09860 -2.86746 D10 0.03029 0.00025 0.00000 0.00324 0.00660 0.03690 D11 -1.46188 0.00138 0.00000 0.17728 0.17559 -1.28629 D12 0.74763 0.00150 0.00000 0.19556 0.19372 0.94136 D13 2.74044 0.00151 0.00000 0.16076 0.16012 2.90056 D14 2.74296 0.00016 0.00000 0.16098 0.15924 2.90220 D15 -1.33071 0.00028 0.00000 0.17926 0.17737 -1.15333 D16 0.66210 0.00029 0.00000 0.14446 0.14377 0.80587 D17 -0.73878 -0.00036 0.00000 -0.02979 -0.03056 -0.76933 D18 -2.90479 -0.00045 0.00000 -0.05120 -0.04990 -2.95469 D19 1.35334 -0.00036 0.00000 -0.04117 -0.03989 1.31345 D20 1.00745 0.00066 0.00000 0.00603 0.00187 1.00931 D21 -1.15857 0.00057 0.00000 -0.01538 -0.01748 -1.17604 D22 3.09957 0.00066 0.00000 -0.00535 -0.00747 3.09209 D23 2.78325 0.00043 0.00000 0.05061 0.04715 2.83040 D24 0.61724 0.00034 0.00000 0.02920 0.02780 0.64504 D25 -1.40781 0.00043 0.00000 0.03923 0.03781 -1.37000 D26 1.19785 0.00043 0.00000 -0.03193 -0.03570 1.16215 D27 -1.80151 0.00113 0.00000 0.06531 0.06459 -1.73692 D28 2.93103 0.00015 0.00000 0.00698 0.00539 2.93642 D29 -0.06833 0.00085 0.00000 0.10422 0.10568 0.03735 D30 -0.58610 0.00003 0.00000 -0.00863 -0.00910 -0.59520 D31 2.69773 0.00073 0.00000 0.08861 0.09119 2.78892 D32 -1.30191 0.00090 0.00000 0.15937 0.16086 -1.14104 D33 0.95081 0.00034 0.00000 0.14374 0.14444 1.09525 D34 3.07536 -0.00006 0.00000 0.13357 0.13463 -3.07320 D35 2.86980 0.00084 0.00000 0.16255 0.16324 3.03303 D36 -1.16067 0.00028 0.00000 0.14692 0.14681 -1.01385 D37 0.96388 -0.00012 0.00000 0.13675 0.13701 1.10088 D38 0.81074 0.00048 0.00000 0.17673 0.17794 0.98868 D39 3.06346 -0.00008 0.00000 0.16110 0.16152 -3.05821 D40 -1.09518 -0.00048 0.00000 0.15094 0.15171 -0.94347 D41 2.55515 0.00013 0.00000 -0.01354 -0.01447 2.54068 D42 -1.71443 0.00034 0.00000 -0.00619 -0.00712 -1.72156 D43 0.40319 0.00028 0.00000 -0.00188 -0.00071 0.40247 D44 0.87086 0.00047 0.00000 -0.02153 -0.01897 0.85189 D45 2.88447 0.00068 0.00000 -0.01418 -0.01162 2.87285 D46 -1.28110 0.00062 0.00000 -0.00987 -0.00521 -1.28631 D47 -0.94413 0.00002 0.00000 -0.02802 -0.02785 -0.97198 D48 1.06948 0.00022 0.00000 -0.02067 -0.02051 1.04897 D49 -3.09609 0.00016 0.00000 -0.01635 -0.01410 -3.11018 D50 0.31623 -0.00101 0.00000 -0.19257 -0.19277 0.12345 D51 -1.51840 -0.00001 0.00000 -0.18022 -0.17737 -1.69577 D52 2.07056 0.00025 0.00000 -0.14373 -0.14237 1.92820 D53 2.01970 -0.00112 0.00000 -0.12699 -0.12982 1.88988 D54 0.18507 -0.00012 0.00000 -0.11465 -0.11441 0.07066 D55 -2.50914 0.00014 0.00000 -0.07815 -0.07941 -2.58856 D56 0.46962 -0.00169 0.00000 -0.30538 -0.30857 0.16104 D57 -1.36501 -0.00069 0.00000 -0.29304 -0.29317 -1.65818 D58 2.22396 -0.00042 0.00000 -0.25654 -0.25817 1.96579 D59 -1.66575 -0.00134 0.00000 -0.13228 -0.13399 -1.79975 D60 2.78280 -0.00034 0.00000 -0.11994 -0.11859 2.66422 D61 0.08858 -0.00008 0.00000 -0.08344 -0.08359 0.00500 D62 -2.07882 0.00000 0.00000 0.11213 0.11311 -1.96572 D63 1.03558 0.00074 0.00000 0.18355 0.18397 1.21956 D64 2.57336 -0.00035 0.00000 0.07289 0.07272 2.64607 D65 -0.59542 0.00038 0.00000 0.14431 0.14358 -0.45184 D66 -0.06829 -0.00027 0.00000 0.07879 0.07774 0.00945 D67 3.04612 0.00047 0.00000 0.15021 0.14860 -3.08846 D68 -2.52366 0.00030 0.00000 0.13070 0.13432 -2.38934 D69 0.59074 0.00104 0.00000 0.20212 0.20519 0.79593 D70 1.78685 0.00070 0.00000 0.11840 0.11128 1.89813 D71 -1.37039 0.00046 0.00000 0.12094 0.11495 -1.25544 D72 -0.08159 0.00042 0.00000 0.06217 0.06376 -0.01784 D73 3.04434 0.00018 0.00000 0.06471 0.06743 3.11178 D74 -2.80506 0.00064 0.00000 0.09841 0.09834 -2.70672 D75 0.32088 0.00040 0.00000 0.10095 0.10201 0.42289 D76 0.23210 -0.00071 0.00000 0.01549 0.01507 0.24717 D77 2.40354 -0.00041 0.00000 0.03725 0.03585 2.43939 D78 -1.84161 -0.00034 0.00000 0.03417 0.03288 -1.80873 D79 -1.91908 -0.00104 0.00000 0.02734 0.02820 -1.89089 D80 0.25235 -0.00073 0.00000 0.04910 0.04898 0.30133 D81 2.29039 -0.00066 0.00000 0.04602 0.04601 2.33640 D82 2.33495 -0.00050 0.00000 0.02352 0.02442 2.35937 D83 -1.77680 -0.00019 0.00000 0.04527 0.04521 -1.73160 D84 0.26124 -0.00012 0.00000 0.04219 0.04223 0.30347 D85 0.01707 0.00053 0.00000 -0.03921 -0.03770 -0.02062 D86 -3.10314 -0.00005 0.00000 -0.09519 -0.09375 3.08630 D87 0.03836 -0.00062 0.00000 -0.01281 -0.01472 0.02365 D88 -3.09082 -0.00043 0.00000 -0.01492 -0.01770 -3.10853 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.682447 0.001800 NO RMS Displacement 0.120841 0.001200 NO Predicted change in Energy=-4.756873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526189 -0.499765 -0.546353 2 6 0 -1.652990 -1.190445 0.289304 3 6 0 -1.563939 1.499911 0.345675 4 6 0 -2.502842 0.891322 -0.486740 5 1 0 -3.054589 -1.018419 -1.358537 6 1 0 -3.051333 1.468705 -1.245930 7 6 0 0.091912 -0.630176 -0.808343 8 1 0 -0.211070 -1.334800 -1.587710 9 6 0 0.096641 0.777362 -0.913192 10 1 0 -0.261552 1.355663 -1.768581 11 1 0 -1.383318 2.586526 0.275591 12 1 0 -1.524042 -2.280711 0.209140 13 6 0 -1.148127 0.876032 1.633925 14 1 0 -0.062683 1.093858 1.831532 15 1 0 -1.721926 1.359974 2.470927 16 6 0 -1.384857 -0.626112 1.645003 17 1 0 -0.530317 -1.155506 2.144438 18 1 0 -2.302195 -0.845145 2.263033 19 6 0 1.208410 -0.986376 0.115255 20 6 0 1.208883 1.284258 -0.068727 21 8 0 1.846319 0.189750 0.552573 22 8 0 1.683857 -2.035953 0.518485 23 8 0 1.671131 2.385848 0.180599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392062 0.000000 3 C 2.391725 2.692420 0.000000 4 C 1.392560 2.378706 1.394574 0.000000 5 H 1.099022 2.170127 3.386497 2.170613 0.000000 6 H 2.154080 3.373928 2.178652 1.100265 2.489674 7 C 2.634407 2.136215 2.934429 3.025084 3.217750 8 H 2.672356 2.371319 3.688336 3.379345 2.870230 9 C 2.940215 2.894731 2.205527 2.636695 3.654232 10 H 3.172544 3.557198 2.487388 2.623378 3.688557 11 H 3.392188 3.786610 1.103751 2.169839 4.296411 12 H 2.178724 1.100789 3.783298 3.391769 2.528550 13 C 2.923266 2.516588 1.490541 2.516487 4.022234 14 H 3.776617 3.182072 2.150912 3.371911 4.856928 15 H 3.634480 3.356913 2.135705 3.094715 4.700801 16 C 2.473994 1.492744 2.498059 2.845492 3.458780 17 H 3.413774 2.168671 3.369742 3.873429 4.319904 18 H 2.839386 2.106254 3.117784 3.258348 3.702957 19 C 3.823839 2.873943 3.731037 4.202563 4.510681 20 C 4.166729 3.800350 2.811899 3.755800 5.014292 21 O 4.560910 3.770864 3.659125 4.526321 5.397306 22 O 4.606326 3.449921 4.804205 5.206521 5.197254 23 O 5.145165 4.883797 3.358246 4.483414 6.024152 6 7 8 9 10 6 H 0.000000 7 C 3.804836 0.000000 8 H 4.005440 1.093484 0.000000 9 C 3.240125 1.411446 2.238502 0.000000 10 H 2.840568 2.233954 2.697008 1.092897 0.000000 11 H 2.519291 3.701133 4.496983 2.622319 2.636669 12 H 4.302090 2.524054 2.418122 3.638414 4.327641 13 C 3.502431 3.125864 4.018057 2.836721 3.548677 14 H 4.306195 3.156760 4.196619 2.767501 3.615094 15 H 3.948946 4.243149 5.100689 3.885728 4.483987 16 C 3.939911 2.863524 3.511474 3.272451 4.103876 17 H 4.973590 3.063014 3.750065 3.671260 4.657243 18 H 4.269419 3.900168 4.409171 4.298296 5.026101 19 C 5.101535 1.492138 2.244195 2.324759 3.345858 20 C 4.423717 2.336602 3.344105 1.485647 2.248728 21 O 5.371903 2.366921 3.337351 2.356932 3.345180 22 O 6.149619 2.504190 2.918633 3.533228 4.529718 23 O 5.017749 3.545185 4.529108 2.502524 2.931868 11 12 13 14 15 11 H 0.000000 12 H 4.869725 0.000000 13 C 2.196855 3.483727 0.000000 14 H 2.528455 4.019384 1.124582 0.000000 15 H 2.537436 4.290621 1.124286 1.797979 0.000000 16 C 3.492325 2.195171 1.520723 2.177437 2.177224 17 H 4.268840 2.449276 2.183909 2.318670 2.802529 18 H 4.070704 2.623900 2.165664 2.993550 2.289647 19 C 4.416830 3.024965 3.365737 2.981385 4.431864 20 C 2.921295 4.500566 2.936182 2.294367 3.878816 21 O 4.031353 4.192906 3.256841 2.469299 4.216857 22 O 5.552825 3.232061 4.212362 3.817095 5.190733 23 O 3.062508 5.655681 3.512822 2.720465 4.220291 16 17 18 19 20 16 C 0.000000 17 H 1.122466 0.000000 18 H 1.127585 1.802759 0.000000 19 C 3.032318 2.677566 4.117918 0.000000 20 C 3.648817 3.724965 4.722196 2.278075 0.000000 21 O 3.507069 3.161036 4.605090 1.407639 1.410775 22 O 3.560014 2.884697 4.511106 1.220761 3.405029 23 O 4.533811 4.609146 5.528397 3.404449 1.220385 21 22 23 21 O 0.000000 22 O 2.231886 0.000000 23 O 2.234257 4.434711 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 2.328293 0.526620 -0.763139 2 6 0 1.457648 1.303723 -0.004240 3 6 0 1.295366 -1.370395 0.263868 4 6 0 2.266468 -0.854204 -0.593654 5 1 0 2.886307 0.965143 -1.602285 6 1 0 2.814117 -1.504118 -1.292421 7 6 0 -0.279701 0.701497 -1.091602 8 1 0 0.057364 1.333636 -1.917735 9 6 0 -0.320120 -0.709351 -1.084307 10 1 0 0.039206 -1.363088 -1.883016 11 1 0 1.087075 -2.454241 0.276469 12 1 0 1.359597 2.386975 -0.173608 13 6 0 0.871150 -0.635146 1.489087 14 1 0 -0.223428 -0.809069 1.679707 15 1 0 1.415166 -1.064835 2.374204 16 6 0 1.147826 0.856630 1.385870 17 1 0 0.298126 1.445637 1.822917 18 1 0 2.058361 1.101267 2.004357 19 6 0 -1.404214 1.158462 -0.223770 20 6 0 -1.461975 -1.118879 -0.226635 21 8 0 -2.081932 0.037538 0.291667 22 8 0 -1.859182 2.248578 0.084302 23 8 0 -1.958428 -2.184997 0.099350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226313 0.8708554 0.6715061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.0648646376 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=895364. SCF Done: E(RAM1) = -0.478674224150E-01 A.U. after 16 cycles Convg = 0.9345D-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 0.000468128 -0.003638569 -0.003837084 2 6 0.002069436 -0.005397268 0.008186256 3 6 -0.001683446 0.004411094 -0.000088708 4 6 0.004086968 0.004852594 -0.003707662 5 1 -0.002347954 -0.000032636 0.001013373 6 1 -0.000879800 0.002128660 0.002107971 7 6 0.001137852 0.002420934 0.001452473 8 1 0.000401804 0.000516303 -0.000799255 9 6 -0.001895428 0.001058310 0.000142190 10 1 -0.000595870 0.000179895 0.001440449 11 1 0.000841298 -0.000785462 -0.001555342 12 1 -0.000063884 -0.001142455 -0.001968426 13 6 -0.000316399 -0.002469618 -0.003721242 14 1 -0.000965411 0.000588283 0.002302542 15 1 -0.000965473 -0.000467077 -0.000548857 16 6 -0.000647824 -0.000454013 0.002240938 17 1 0.001044551 0.000716244 -0.002160386 18 1 0.000688582 -0.000271020 0.000995394 19 6 0.000042064 -0.002766706 -0.000445625 20 6 0.001199964 -0.000642726 -0.002219940 21 8 -0.000039486 0.000319031 0.000015378 22 8 -0.001376368 0.000566147 0.000862263 23 8 -0.000203304 0.000310054 0.000293301 ------------------------------------------------------------------- Cartesian Forces: Max 0.008186256 RMS 0.002109704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006307614 RMS 0.001001095 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 --- -0.07081 -0.00023 0.00301 0.00536 0.00765 Eigenvalues --- 0.00913 0.01153 0.01472 0.01647 0.01952 Eigenvalues --- 0.02115 0.02342 0.02567 0.02773 0.02923 Eigenvalues --- 0.03135 0.03280 0.03342 0.03558 0.03616 Eigenvalues --- 0.03778 0.03815 0.03976 0.04392 0.05757 Eigenvalues --- 0.06167 0.06409 0.06890 0.07128 0.07433 Eigenvalues --- 0.07686 0.08648 0.09578 0.10047 0.10474 Eigenvalues --- 0.12245 0.14313 0.15321 0.15845 0.18445 Eigenvalues --- 0.24569 0.26326 0.26605 0.29115 0.29556 Eigenvalues --- 0.29757 0.31878 0.31948 0.32180 0.32265 Eigenvalues --- 0.32479 0.32940 0.33099 0.35621 0.36979 Eigenvalues --- 0.37136 0.38316 0.41082 0.45841 0.46714 Eigenvalues --- 0.57035 1.18661 1.19443 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R13 1 -0.58441 -0.52092 -0.23570 -0.14661 0.13159 R7 D55 D24 D2 D60 1 0.12484 0.11987 0.11273 -0.11000 -0.10897 RFO step: Lambda0=2.489031065D-10 Lambda=-3.62110768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10468773 RMS(Int)= 0.00936159 Iteration 2 RMS(Cart)= 0.00909505 RMS(Int)= 0.00115134 Iteration 3 RMS(Cart)= 0.00012058 RMS(Int)= 0.00114524 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00114524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 0.00494 0.00000 0.00036 0.00008 2.63070 R2 2.63156 0.00631 0.00000 0.02575 0.02579 2.65735 R3 2.07685 0.00040 0.00000 -0.00002 -0.00002 2.07683 R4 4.03686 0.00018 0.00000 0.04987 0.04891 4.08577 R5 2.08019 0.00029 0.00000 0.00479 0.00470 2.08489 R6 2.82088 -0.00036 0.00000 -0.01066 -0.01040 2.81048 R7 2.63536 -0.00214 0.00000 -0.01645 -0.01615 2.61921 R8 4.16784 -0.00116 0.00000 -0.06557 -0.06531 4.10253 R9 2.08579 -0.00054 0.00000 -0.00184 -0.00184 2.08395 R10 2.81671 0.00109 0.00000 0.00038 0.00027 2.81698 R11 2.07920 0.00010 0.00000 -0.00080 -0.00080 2.07840 R12 2.06638 0.00013 0.00000 -0.00302 -0.00302 2.06337 R13 2.66725 0.00156 0.00000 -0.01112 -0.01106 2.65619 R14 4.76977 0.00083 0.00000 0.08354 0.08404 4.85381 R15 2.81973 -0.00062 0.00000 -0.00874 -0.00868 2.81106 R16 2.06528 -0.00084 0.00000 -0.00135 -0.00135 2.06393 R17 2.80747 -0.00032 0.00000 0.00438 0.00450 2.81197 R18 2.12515 -0.00041 0.00000 0.00687 0.00687 2.13202 R19 2.12459 -0.00012 0.00000 0.00283 0.00283 2.12743 R20 2.87375 0.00082 0.00000 0.00156 0.00183 2.87558 R21 2.12115 -0.00050 0.00000 0.00497 0.00497 2.12612 R22 2.13083 0.00004 0.00000 -0.00323 -0.00323 2.12760 R23 2.66005 0.00033 0.00000 0.00145 0.00116 2.66121 R24 2.30690 -0.00074 0.00000 0.00027 0.00027 2.30717 R25 2.66598 0.00038 0.00000 -0.00096 -0.00119 2.66478 R26 2.30619 0.00026 0.00000 0.00059 0.00059 2.30678 A1 2.04813 -0.00035 0.00000 0.00654 0.00538 2.05351 A2 2.10722 0.00089 0.00000 0.00389 0.00380 2.11102 A3 2.10728 -0.00046 0.00000 -0.00067 -0.00056 2.10673 A4 1.64465 -0.00110 0.00000 -0.01894 -0.01739 1.62726 A5 2.11902 -0.00088 0.00000 -0.01363 -0.01451 2.10451 A6 2.06042 -0.00029 0.00000 0.03891 0.03593 2.09635 A7 1.79341 -0.00010 0.00000 -0.07656 -0.07725 1.71616 A8 2.00373 0.00157 0.00000 0.00869 0.00952 2.01325 A9 1.59404 0.00036 0.00000 0.04261 0.04330 1.63734 A10 2.09659 -0.00042 0.00000 -0.00074 -0.00065 2.09593 A11 2.11887 -0.00065 0.00000 -0.01619 -0.01699 2.10188 A12 1.73460 0.00012 0.00000 -0.03121 -0.03028 1.70431 A13 1.71747 -0.00102 0.00000 -0.01484 -0.01649 1.70098 A14 2.00566 0.00124 0.00000 0.01705 0.01794 2.02360 A15 2.06324 -0.00028 0.00000 0.00437 0.00351 2.06675 A16 2.07867 0.00240 0.00000 0.01933 0.01877 2.09744 A17 2.11587 -0.00185 0.00000 -0.00919 -0.00980 2.10607 A18 1.54169 0.00024 0.00000 0.01333 0.01537 1.55706 A19 1.87806 0.00076 0.00000 0.02696 0.02429 1.90235 A20 1.80342 -0.00147 0.00000 -0.12341 -0.12237 1.68106 A21 2.20258 -0.00042 0.00000 -0.00222 -0.00314 2.19943 A22 1.25407 -0.00004 0.00000 0.03508 0.03687 1.29094 A23 2.08825 -0.00030 0.00000 0.02855 0.02664 2.11488 A24 2.32431 0.00069 0.00000 0.02052 0.01679 2.34110 A25 1.85619 0.00085 0.00000 0.01385 0.01386 1.87005 A26 1.64429 -0.00116 0.00000 -0.12144 -0.12055 1.52374 A27 1.85644 0.00056 0.00000 -0.00187 -0.00463 1.85182 A28 1.59742 -0.00090 0.00000 0.00908 0.00980 1.60722 A29 1.69860 0.00061 0.00000 -0.00665 -0.00532 1.69328 A30 2.19533 0.00084 0.00000 0.00426 0.00526 2.20060 A31 1.87605 -0.00093 0.00000 -0.00863 -0.00893 1.86712 A32 2.10565 0.00003 0.00000 0.00362 0.00320 2.10885 A33 1.91777 -0.00032 0.00000 0.00676 0.00769 1.92546 A34 1.89747 -0.00087 0.00000 -0.02898 -0.02689 1.87058 A35 1.95661 0.00290 0.00000 0.03234 0.02742 1.98403 A36 1.85294 0.00011 0.00000 0.00904 0.00828 1.86122 A37 1.91803 -0.00117 0.00000 -0.00788 -0.00706 1.91097 A38 1.91805 -0.00081 0.00000 -0.01288 -0.01090 1.90714 A39 1.97662 -0.00092 0.00000 0.00744 0.00231 1.97893 A40 1.94179 -0.00011 0.00000 -0.02761 -0.02558 1.91621 A41 1.85273 0.00055 0.00000 0.02945 0.03012 1.88285 A42 1.92901 0.00032 0.00000 -0.01122 -0.01101 1.91800 A43 1.89918 0.00005 0.00000 0.01129 0.01328 1.91246 A44 1.85862 0.00018 0.00000 -0.00752 -0.00792 1.85070 A45 1.90915 -0.00061 0.00000 -0.00789 -0.00797 1.90118 A46 2.34776 0.00012 0.00000 0.00791 0.00766 2.35542 A47 2.02556 0.00049 0.00000 0.00125 0.00101 2.02657 A48 1.90064 0.00034 0.00000 0.00077 0.00068 1.90132 A49 2.35701 -0.00027 0.00000 -0.00148 -0.00185 2.35516 A50 2.02549 -0.00006 0.00000 0.00113 0.00073 2.02622 A51 1.88246 0.00034 0.00000 0.00101 0.00082 1.88328 D1 -1.24013 0.00094 0.00000 0.04931 0.04997 -1.19016 D2 -3.00617 0.00147 0.00000 0.03958 0.03831 -2.96786 D3 0.62519 0.00011 0.00000 -0.04103 -0.04269 0.58250 D4 1.68662 0.00128 0.00000 0.09953 0.10061 1.78723 D5 -0.07942 0.00181 0.00000 0.08980 0.08894 0.00953 D6 -2.73125 0.00045 0.00000 0.00919 0.00795 -2.72330 D7 0.05928 -0.00041 0.00000 -0.03449 -0.03527 0.02401 D8 2.96364 0.00057 0.00000 0.03075 0.03102 2.99466 D9 -2.86746 -0.00093 0.00000 -0.08530 -0.08633 -2.95380 D10 0.03690 0.00005 0.00000 -0.02007 -0.02004 0.01685 D11 -1.28629 0.00023 0.00000 0.06482 0.06514 -1.22115 D12 0.94136 0.00004 0.00000 0.07310 0.07353 1.01488 D13 2.90056 0.00063 0.00000 0.04470 0.04462 2.94518 D14 2.90220 0.00089 0.00000 0.04637 0.04672 2.94893 D15 -1.15333 0.00070 0.00000 0.05465 0.05511 -1.09823 D16 0.80587 0.00130 0.00000 0.02625 0.02620 0.83207 D17 -0.76933 0.00106 0.00000 0.16310 0.16255 -0.60679 D18 -2.95469 0.00144 0.00000 0.19443 0.19524 -2.75945 D19 1.31345 0.00096 0.00000 0.20056 0.20099 1.51443 D20 1.00931 -0.00041 0.00000 0.10869 0.10611 1.11542 D21 -1.17604 -0.00003 0.00000 0.14002 0.13880 -1.03724 D22 3.09209 -0.00051 0.00000 0.14615 0.14455 -3.04654 D23 2.83040 0.00043 0.00000 0.09462 0.09276 2.92316 D24 0.64504 0.00081 0.00000 0.12594 0.12545 0.77049 D25 -1.37000 0.00033 0.00000 0.13208 0.13119 -1.23881 D26 1.16215 0.00006 0.00000 0.02113 0.01985 1.18199 D27 -1.73692 -0.00155 0.00000 -0.04965 -0.05085 -1.78778 D28 2.93642 0.00036 0.00000 0.01011 0.01039 2.94681 D29 0.03735 -0.00125 0.00000 -0.06067 -0.06031 -0.02296 D30 -0.59520 0.00114 0.00000 0.01423 0.01520 -0.58000 D31 2.78892 -0.00047 0.00000 -0.05655 -0.05550 2.73341 D32 -1.14104 -0.00067 0.00000 0.09412 0.09329 -1.04776 D33 1.09525 0.00003 0.00000 0.10178 0.10159 1.19684 D34 -3.07320 -0.00003 0.00000 0.10624 0.10586 -2.96734 D35 3.03303 -0.00033 0.00000 0.09001 0.08953 3.12257 D36 -1.01385 0.00037 0.00000 0.09767 0.09783 -0.91602 D37 1.10088 0.00031 0.00000 0.10213 0.10210 1.20299 D38 0.98868 -0.00139 0.00000 0.08391 0.08197 1.07065 D39 -3.05821 -0.00069 0.00000 0.09157 0.09027 -2.96794 D40 -0.94347 -0.00075 0.00000 0.09603 0.09454 -0.84893 D41 2.54068 0.00060 0.00000 0.12136 0.12079 2.66146 D42 -1.72156 0.00007 0.00000 0.11953 0.11965 -1.60191 D43 0.40247 0.00034 0.00000 0.10440 0.10478 0.50725 D44 0.85189 0.00097 0.00000 0.08353 0.08347 0.93537 D45 2.87285 0.00044 0.00000 0.08169 0.08234 2.95518 D46 -1.28631 0.00070 0.00000 0.06656 0.06747 -1.21884 D47 -0.97198 0.00102 0.00000 0.12201 0.12190 -0.85008 D48 1.04897 0.00049 0.00000 0.12018 0.12077 1.16974 D49 -3.11018 0.00076 0.00000 0.10505 0.10590 -3.00428 D50 0.12345 -0.00082 0.00000 -0.10067 -0.10161 0.02185 D51 -1.69577 -0.00049 0.00000 -0.11324 -0.11339 -1.80916 D52 1.92820 -0.00027 0.00000 -0.11207 -0.11262 1.81558 D53 1.88988 -0.00008 0.00000 -0.06223 -0.06277 1.82711 D54 0.07066 0.00025 0.00000 -0.07480 -0.07456 -0.00390 D55 -2.58856 0.00047 0.00000 -0.07363 -0.07379 -2.66235 D56 0.16104 -0.00019 0.00000 -0.13550 -0.13638 0.02467 D57 -1.65818 0.00014 0.00000 -0.14808 -0.14816 -1.80634 D58 1.96579 0.00036 0.00000 -0.14690 -0.14739 1.81840 D59 -1.79975 0.00014 0.00000 0.02148 0.02078 -1.77897 D60 2.66422 0.00047 0.00000 0.00890 0.00899 2.67321 D61 0.00500 0.00069 0.00000 0.01008 0.00976 0.01476 D62 -1.96572 -0.00096 0.00000 0.02812 0.02933 -1.93639 D63 1.21956 -0.00096 0.00000 -0.01037 -0.00928 1.21027 D64 2.64607 -0.00028 0.00000 0.07739 0.07908 2.72516 D65 -0.45184 -0.00028 0.00000 0.03891 0.04047 -0.41137 D66 0.00945 -0.00040 0.00000 0.01147 0.01140 0.02084 D67 -3.08846 -0.00040 0.00000 -0.02702 -0.02722 -3.11568 D68 -2.38934 -0.00095 0.00000 0.04483 0.04274 -2.34660 D69 0.79593 -0.00095 0.00000 0.00634 0.00413 0.80006 D70 1.89813 -0.00016 0.00000 -0.03516 -0.03703 1.86110 D71 -1.25544 0.00062 0.00000 0.01244 0.01089 -1.24455 D72 -0.01784 -0.00076 0.00000 -0.02846 -0.02789 -0.04573 D73 3.11178 0.00001 0.00000 0.01914 0.02003 3.13180 D74 -2.70672 -0.00085 0.00000 -0.02782 -0.02811 -2.73483 D75 0.42289 -0.00007 0.00000 0.01978 0.01981 0.44270 D76 0.24717 -0.00027 0.00000 -0.17867 -0.17951 0.06766 D77 2.43939 -0.00087 0.00000 -0.21868 -0.22004 2.21935 D78 -1.80873 -0.00044 0.00000 -0.22750 -0.22816 -2.03689 D79 -1.89089 -0.00102 0.00000 -0.20396 -0.20354 -2.09443 D80 0.30133 -0.00162 0.00000 -0.24396 -0.24407 0.05726 D81 2.33640 -0.00118 0.00000 -0.25279 -0.25219 2.08421 D82 2.35937 0.00000 0.00000 -0.20279 -0.20319 2.15618 D83 -1.73160 -0.00059 0.00000 -0.24280 -0.24372 -1.97532 D84 0.30347 -0.00016 0.00000 -0.25162 -0.25184 0.05163 D85 -0.02062 -0.00007 0.00000 -0.02928 -0.02887 -0.04950 D86 3.08630 -0.00008 0.00000 0.00150 0.00180 3.08810 D87 0.02365 0.00052 0.00000 0.03554 0.03508 0.05872 D88 -3.10853 -0.00009 0.00000 -0.00188 -0.00267 -3.11119 Item Value Threshold Converged? Maximum Force 0.006308 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.547745 0.001800 NO RMS Displacement 0.106799 0.001200 NO Predicted change in Energy=-3.623010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541686 -0.528503 -0.526475 2 6 0 -1.648520 -1.199553 0.304128 3 6 0 -1.564251 1.511116 0.272302 4 6 0 -2.502707 0.877165 -0.526744 5 1 0 -3.142359 -1.073405 -1.268160 6 1 0 -3.088640 1.446301 -1.263238 7 6 0 0.073821 -0.593590 -0.853892 8 1 0 -0.255082 -1.252635 -1.659930 9 6 0 0.122019 0.810362 -0.901804 10 1 0 -0.159408 1.435028 -1.752367 11 1 0 -1.382335 2.592905 0.159360 12 1 0 -1.521708 -2.292678 0.225326 13 6 0 -1.154691 0.913441 1.575061 14 1 0 -0.104081 1.229515 1.838095 15 1 0 -1.829038 1.346048 2.365947 16 6 0 -1.251433 -0.604812 1.608157 17 1 0 -0.271508 -1.043621 1.944359 18 1 0 -2.012341 -0.917653 2.376757 19 6 0 1.097062 -1.034129 0.131858 20 6 0 1.190682 1.240834 0.039942 21 8 0 1.722805 0.102346 0.679624 22 8 0 1.491433 -2.114566 0.541404 23 8 0 1.657150 2.315888 0.381657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392105 0.000000 3 C 2.398639 2.712166 0.000000 4 C 1.406208 2.394315 1.386026 0.000000 5 H 1.099010 2.172454 3.397528 2.182562 0.000000 6 H 2.177574 3.395752 2.164682 1.099844 2.520284 7 C 2.636724 2.162097 2.895062 2.984735 3.278057 8 H 2.652856 2.408736 3.617425 3.297268 2.919242 9 C 3.004788 2.937489 2.170965 2.652229 3.786682 10 H 3.321673 3.658913 2.465494 2.702667 3.927428 11 H 3.399655 3.804544 1.102777 2.160957 4.310143 12 H 2.172067 1.103274 3.804322 3.402334 2.518658 13 C 2.901622 2.514733 1.490683 2.497208 3.997785 14 H 3.824099 3.261705 2.159422 3.386742 4.917662 15 H 3.519647 3.280819 2.116769 3.006883 4.559090 16 C 2.495442 1.487241 2.521808 2.884397 3.473957 17 H 3.394713 2.147286 3.315666 3.843699 4.308475 18 H 2.976643 2.123117 3.244755 3.448500 3.819244 19 C 3.732230 2.755950 3.685184 4.128575 4.464783 20 C 4.169167 3.753179 2.777895 3.754266 5.083511 21 O 4.476441 3.633424 3.599345 4.462132 5.370854 22 O 4.463408 3.279154 4.749231 5.103386 5.082378 23 O 5.152231 4.826157 3.322204 4.494388 6.102826 6 7 8 9 10 6 H 0.000000 7 C 3.785483 0.000000 8 H 3.933277 1.091886 0.000000 9 C 3.292929 1.405595 2.230003 0.000000 10 H 2.969810 2.230907 2.690954 1.092185 0.000000 11 H 2.499993 3.647029 4.400988 2.562540 2.547730 12 H 4.318688 2.568526 2.498043 3.687969 4.434290 13 C 3.475635 3.111302 3.995791 2.788454 3.512040 14 H 4.309624 3.256095 4.291858 2.780981 3.596765 15 H 3.842868 4.213126 5.043628 3.843408 4.444783 16 C 3.978354 2.796088 3.477468 3.192020 4.080023 17 H 4.942128 2.855169 3.610382 3.419468 4.452197 18 H 4.471719 3.859298 4.415316 4.276738 5.100798 19 C 5.061514 1.487548 2.255336 2.328371 3.350487 20 C 4.478068 2.326248 3.346220 1.488030 2.252294 21 O 5.360124 2.356935 3.349854 2.358965 3.351620 22 O 6.075655 2.503966 2.939237 3.537421 4.537212 23 O 5.097488 3.535332 4.534210 2.504098 2.937662 11 12 13 14 15 11 H 0.000000 12 H 4.888016 0.000000 13 C 2.208310 3.497955 0.000000 14 H 2.512154 4.125110 1.128217 0.000000 15 H 2.573563 4.232852 1.125786 1.807675 0.000000 16 C 3.513053 2.198673 1.521692 2.175786 2.171112 17 H 4.200534 2.465404 2.178643 2.281769 2.883428 18 H 4.199735 2.600014 2.175129 2.922660 2.271136 19 C 4.393579 2.906998 3.308513 3.078647 4.383886 20 C 2.909085 4.458378 2.822154 2.215828 3.813146 21 O 4.014406 4.058249 3.120844 2.439277 4.123842 22 O 5.528543 3.034904 4.152017 3.925550 5.131309 23 O 3.060167 5.600755 3.361178 2.530484 4.126924 16 17 18 19 20 16 C 0.000000 17 H 1.125095 0.000000 18 H 1.125876 1.798147 0.000000 19 C 2.806991 2.271175 3.836864 0.000000 20 C 3.439424 3.314143 4.514325 2.278743 0.000000 21 O 3.195049 2.624896 4.227525 1.408253 1.410143 22 O 3.307663 2.494627 4.132499 1.220902 3.405969 23 O 4.300540 4.177088 5.282175 3.405688 1.220697 21 22 23 21 O 0.000000 22 O 2.233234 0.000000 23 O 2.234472 4.436429 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 2.351803 0.587346 -0.615333 2 6 0 1.408940 1.311732 0.108704 3 6 0 1.278784 -1.395665 0.203057 4 6 0 2.287751 -0.815877 -0.549869 5 1 0 3.018008 1.085835 -1.333319 6 1 0 2.918872 -1.429444 -1.209322 7 6 0 -0.228736 0.672680 -1.149982 8 1 0 0.173617 1.285747 -1.958979 9 6 0 -0.298242 -0.731091 -1.132765 10 1 0 0.037218 -1.401557 -1.926999 11 1 0 1.086821 -2.479096 0.129253 12 1 0 1.308271 2.401198 -0.033220 13 6 0 0.779955 -0.727655 1.438802 14 1 0 -0.293429 -1.015327 1.633649 15 1 0 1.382893 -1.129456 2.300437 16 6 0 0.901053 0.788835 1.405051 17 1 0 -0.094017 1.257699 1.641360 18 1 0 1.605383 1.129133 2.214812 19 6 0 -1.317458 1.176483 -0.270400 20 6 0 -1.444447 -1.098685 -0.257938 21 8 0 -2.004187 0.077845 0.281482 22 8 0 -1.723033 2.281553 0.053533 23 8 0 -1.955285 -2.148567 0.098282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251230 0.9137609 0.6932707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 473.3869664473 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=895364. SCF Done: E(RAM1) = -0.480302526738E-01 A.U. after 15 cycles Convg = 0.7877D-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 0.001384281 0.007208492 0.002073698 2 6 -0.004705511 -0.002037058 -0.000060961 3 6 0.002261436 0.003027929 0.003782296 4 6 -0.003920174 -0.009158628 -0.004632740 5 1 -0.000083935 0.000683348 0.000023120 6 1 -0.000059159 -0.000505130 -0.000155934 7 6 0.001687857 -0.002673665 -0.002581536 8 1 0.000675934 -0.000499444 -0.000513018 9 6 0.002427169 0.000126456 -0.002312995 10 1 -0.001019953 0.000366411 0.000837619 11 1 0.000362501 0.000102369 0.000722125 12 1 0.000111426 0.000333120 -0.000797697 13 6 -0.001559360 0.000833473 0.001845693 14 1 -0.004844382 0.000604570 0.003377275 15 1 0.000397232 -0.000160862 0.000342326 16 6 -0.000240438 0.001148348 0.001896853 17 1 -0.001543610 0.000234873 0.002939587 18 1 -0.000509083 0.000403015 -0.000519382 19 6 0.003212007 -0.001563734 -0.003176367 20 6 -0.000083104 0.001636449 -0.000145807 21 8 0.004208596 0.000315613 -0.001259824 22 8 0.000431111 -0.000421938 -0.000312367 23 8 0.001409158 -0.000004007 -0.001371964 ------------------------------------------------------------------- Cartesian Forces: Max 0.009158628 RMS 0.002330709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008938325 RMS 0.002414189 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 10 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07301 0.00017 0.00305 0.00517 0.00845 Eigenvalues --- 0.00931 0.01155 0.01430 0.01684 0.01936 Eigenvalues --- 0.02133 0.02336 0.02541 0.02673 0.02922 Eigenvalues --- 0.03117 0.03275 0.03427 0.03569 0.03610 Eigenvalues --- 0.03717 0.03804 0.04003 0.04383 0.05897 Eigenvalues --- 0.06179 0.06306 0.06835 0.07184 0.07421 Eigenvalues --- 0.07813 0.08896 0.09847 0.10030 0.11534 Eigenvalues --- 0.12170 0.14333 0.15793 0.16270 0.19040 Eigenvalues --- 0.24616 0.26404 0.26889 0.29114 0.29551 Eigenvalues --- 0.29766 0.31881 0.31962 0.32183 0.32272 Eigenvalues --- 0.32481 0.32974 0.33104 0.35737 0.37033 Eigenvalues --- 0.37188 0.38332 0.41059 0.45813 0.46903 Eigenvalues --- 0.57012 1.18660 1.19444 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R2 R7 1 -0.58486 -0.51596 -0.24361 -0.13687 0.12815 R13 D55 D60 D64 D2 1 0.12669 0.12592 -0.11139 -0.10875 -0.10233 RFO step: Lambda0=3.103498777D-04 Lambda=-6.22677296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06019739 RMS(Int)= 0.00129530 Iteration 2 RMS(Cart)= 0.00162476 RMS(Int)= 0.00024372 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00024372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63070 -0.00130 0.00000 0.02105 0.02098 2.65167 R2 2.65735 -0.00894 0.00000 -0.04019 -0.04025 2.61710 R3 2.07683 -0.00031 0.00000 0.00173 0.00173 2.07855 R4 4.08577 0.00691 0.00000 0.00449 0.00443 4.09020 R5 2.08489 -0.00016 0.00000 -0.00238 -0.00208 2.08281 R6 2.81048 0.00474 0.00000 0.00645 0.00655 2.81702 R7 2.61921 0.00452 0.00000 0.02841 0.02843 2.64764 R8 4.10253 0.00864 0.00000 -0.00921 -0.00900 4.09353 R9 2.08395 0.00009 0.00000 -0.00105 -0.00105 2.08289 R10 2.81698 0.00235 0.00000 -0.00173 -0.00181 2.81517 R11 2.07840 -0.00013 0.00000 0.00004 0.00004 2.07844 R12 2.06337 0.00048 0.00000 0.00130 0.00130 2.06467 R13 2.65619 0.00443 0.00000 0.01807 0.01825 2.67444 R14 4.85381 0.00127 0.00000 0.00225 0.00202 4.85583 R15 2.81106 0.00165 0.00000 0.00158 0.00154 2.81259 R16 2.06393 -0.00018 0.00000 -0.00028 -0.00028 2.06365 R17 2.81197 0.00129 0.00000 0.00105 0.00118 2.81315 R18 2.13202 -0.00355 0.00000 -0.00831 -0.00831 2.12371 R19 2.12743 -0.00006 0.00000 0.00088 0.00088 2.12830 R20 2.87558 0.00055 0.00000 0.00162 0.00164 2.87723 R21 2.12612 -0.00056 0.00000 -0.00260 -0.00260 2.12352 R22 2.12760 -0.00012 0.00000 0.00062 0.00062 2.12822 R23 2.66121 0.00154 0.00000 0.00214 0.00196 2.66318 R24 2.30717 0.00041 0.00000 -0.00021 -0.00021 2.30696 R25 2.66478 0.00092 0.00000 -0.00076 -0.00083 2.66395 R26 2.30678 0.00015 0.00000 0.00018 0.00018 2.30696 A1 2.05351 0.00228 0.00000 0.01198 0.01150 2.06502 A2 2.11102 -0.00058 0.00000 -0.01528 -0.01514 2.09588 A3 2.10673 -0.00168 0.00000 0.00002 0.00011 2.10684 A4 1.62726 -0.00447 0.00000 -0.03331 -0.03309 1.59417 A5 2.10451 0.00171 0.00000 0.00238 0.00220 2.10671 A6 2.09635 -0.00169 0.00000 -0.02028 -0.01974 2.07660 A7 1.71616 0.00858 0.00000 0.05959 0.05923 1.77539 A8 2.01325 -0.00043 0.00000 0.00819 0.00752 2.02077 A9 1.63734 -0.00576 0.00000 -0.02880 -0.02837 1.60897 A10 2.09593 0.00076 0.00000 0.00023 0.00009 2.09603 A11 2.10188 -0.00108 0.00000 -0.01208 -0.01192 2.08996 A12 1.70431 -0.00069 0.00000 0.00400 0.00388 1.70819 A13 1.70098 0.00881 0.00000 0.05442 0.05398 1.75496 A14 2.02360 -0.00048 0.00000 0.00126 0.00076 2.02436 A15 2.06675 0.00017 0.00000 -0.00421 -0.00454 2.06221 A16 2.09744 -0.00057 0.00000 0.01606 0.01617 2.11361 A17 2.10607 0.00050 0.00000 -0.01331 -0.01316 2.09291 A18 1.55706 -0.00105 0.00000 0.01575 0.01611 1.57316 A19 1.90235 -0.00217 0.00000 -0.01591 -0.01617 1.88618 A20 1.68106 0.00534 0.00000 0.03766 0.03766 1.71871 A21 2.19943 0.00191 0.00000 -0.00044 -0.00062 2.19882 A22 1.29094 -0.00064 0.00000 0.02546 0.02585 1.31679 A23 2.11488 -0.00203 0.00000 -0.01349 -0.01419 2.10069 A24 2.34110 -0.00212 0.00000 -0.01656 -0.01699 2.32410 A25 1.87005 -0.00077 0.00000 -0.00363 -0.00346 1.86659 A26 1.52374 0.00372 0.00000 0.01919 0.01951 1.54325 A27 1.85182 -0.00062 0.00000 0.01224 0.01159 1.86341 A28 1.60722 -0.00216 0.00000 -0.01846 -0.01799 1.58923 A29 1.69328 0.00482 0.00000 0.04679 0.04695 1.74023 A30 2.20060 0.00114 0.00000 0.00226 0.00210 2.20270 A31 1.86712 -0.00053 0.00000 -0.00250 -0.00298 1.86414 A32 2.10885 -0.00137 0.00000 -0.01734 -0.01741 2.09144 A33 1.92546 0.00216 0.00000 0.00555 0.00564 1.93110 A34 1.87058 0.00016 0.00000 0.00079 0.00100 1.87158 A35 1.98403 -0.00160 0.00000 -0.00261 -0.00309 1.98095 A36 1.86122 -0.00162 0.00000 -0.01026 -0.01033 1.85089 A37 1.91097 -0.00055 0.00000 0.00367 0.00379 1.91476 A38 1.90714 0.00146 0.00000 0.00216 0.00233 1.90947 A39 1.97893 -0.00036 0.00000 0.00236 0.00202 1.98095 A40 1.91621 0.00244 0.00000 0.01496 0.01514 1.93135 A41 1.88285 -0.00109 0.00000 -0.01269 -0.01264 1.87020 A42 1.91800 -0.00137 0.00000 -0.00325 -0.00335 1.91464 A43 1.91246 0.00098 0.00000 -0.00012 0.00008 1.91253 A44 1.85070 -0.00062 0.00000 -0.00174 -0.00174 1.84896 A45 1.90118 0.00066 0.00000 0.00334 0.00325 1.90443 A46 2.35542 -0.00045 0.00000 -0.00308 -0.00304 2.35239 A47 2.02657 -0.00021 0.00000 -0.00025 -0.00020 2.02637 A48 1.90132 0.00084 0.00000 0.00409 0.00416 1.90548 A49 2.35516 -0.00034 0.00000 -0.00299 -0.00316 2.35200 A50 2.02622 -0.00043 0.00000 -0.00037 -0.00055 2.02567 A51 1.88328 -0.00012 0.00000 0.00057 0.00040 1.88368 D1 -1.19016 -0.00456 0.00000 -0.01761 -0.01747 -1.20763 D2 -2.96786 0.00120 0.00000 0.00281 0.00300 -2.96486 D3 0.58250 0.00248 0.00000 0.02840 0.02846 0.61096 D4 1.78723 -0.00452 0.00000 -0.03994 -0.03987 1.74736 D5 0.00953 0.00123 0.00000 -0.01952 -0.01940 -0.00987 D6 -2.72330 0.00251 0.00000 0.00606 0.00606 -2.71724 D7 0.02401 -0.00072 0.00000 -0.01713 -0.01719 0.00682 D8 2.99466 -0.00002 0.00000 -0.02810 -0.02833 2.96633 D9 -2.95380 -0.00086 0.00000 0.00666 0.00685 -2.94695 D10 0.01685 -0.00017 0.00000 -0.00431 -0.00429 0.01256 D11 -1.22115 0.00067 0.00000 0.03424 0.03422 -1.18693 D12 1.01488 0.00176 0.00000 0.03646 0.03620 1.05108 D13 2.94518 0.00257 0.00000 0.04399 0.04349 2.98867 D14 2.94893 0.00200 0.00000 0.05261 0.05314 3.00207 D15 -1.09823 0.00308 0.00000 0.05484 0.05512 -1.04310 D16 0.83207 0.00389 0.00000 0.06237 0.06242 0.89448 D17 -0.60679 -0.00134 0.00000 -0.00393 -0.00376 -0.61054 D18 -2.75945 -0.00115 0.00000 -0.01268 -0.01241 -2.77186 D19 1.51443 -0.00110 0.00000 -0.01151 -0.01123 1.50321 D20 1.11542 -0.00179 0.00000 -0.01175 -0.01247 1.10295 D21 -1.03724 -0.00160 0.00000 -0.02050 -0.02113 -1.05837 D22 -3.04654 -0.00155 0.00000 -0.01933 -0.01994 -3.06649 D23 2.92316 -0.00064 0.00000 0.02125 0.02128 2.94443 D24 0.77049 -0.00044 0.00000 0.01250 0.01262 0.78311 D25 -1.23881 -0.00039 0.00000 0.01367 0.01381 -1.22500 D26 1.18199 0.00418 0.00000 0.02312 0.02291 1.20491 D27 -1.78778 0.00359 0.00000 0.03115 0.03095 -1.75683 D28 2.94681 0.00004 0.00000 0.01046 0.01044 2.95725 D29 -0.02296 -0.00055 0.00000 0.01849 0.01848 -0.00449 D30 -0.58000 -0.00245 0.00000 -0.02096 -0.02095 -0.60095 D31 2.73341 -0.00304 0.00000 -0.01293 -0.01291 2.72050 D32 -1.04776 -0.00049 0.00000 0.01715 0.01759 -1.03016 D33 1.19684 -0.00030 0.00000 0.01562 0.01581 1.21265 D34 -2.96734 -0.00148 0.00000 0.00047 0.00034 -2.96699 D35 3.12257 -0.00002 0.00000 0.02195 0.02234 -3.13828 D36 -0.91602 0.00017 0.00000 0.02043 0.02056 -0.89547 D37 1.20299 -0.00101 0.00000 0.00527 0.00509 1.20808 D38 1.07065 -0.00131 0.00000 0.00782 0.00769 1.07834 D39 -2.96794 -0.00112 0.00000 0.00629 0.00591 -2.96204 D40 -0.84893 -0.00230 0.00000 -0.00886 -0.00956 -0.85849 D41 2.66146 0.00180 0.00000 0.04754 0.04737 2.70884 D42 -1.60191 0.00109 0.00000 0.03870 0.03860 -1.56330 D43 0.50725 0.00204 0.00000 0.04034 0.04030 0.54756 D44 0.93537 0.00342 0.00000 0.05081 0.05093 0.98629 D45 2.95518 0.00271 0.00000 0.04197 0.04216 2.99734 D46 -1.21884 0.00367 0.00000 0.04361 0.04386 -1.17499 D47 -0.85008 -0.00032 0.00000 0.01730 0.01723 -0.83284 D48 1.16974 -0.00103 0.00000 0.00846 0.00846 1.17820 D49 -3.00428 -0.00008 0.00000 0.01010 0.01016 -2.99412 D50 0.02185 -0.00028 0.00000 -0.03456 -0.03476 -0.01292 D51 -1.80916 0.00255 0.00000 -0.02126 -0.02144 -1.83060 D52 1.81558 0.00463 0.00000 0.02097 0.02086 1.83644 D53 1.82711 -0.00248 0.00000 -0.02683 -0.02688 1.80022 D54 -0.00390 0.00036 0.00000 -0.01353 -0.01356 -0.01746 D55 -2.66235 0.00244 0.00000 0.02871 0.02874 -2.63361 D56 0.02467 -0.00155 0.00000 -0.05346 -0.05329 -0.02862 D57 -1.80634 0.00129 0.00000 -0.04016 -0.03997 -1.84631 D58 1.81840 0.00336 0.00000 0.00207 0.00233 1.82073 D59 -1.77897 -0.00513 0.00000 -0.06924 -0.06930 -1.84828 D60 2.67321 -0.00229 0.00000 -0.05594 -0.05598 2.61723 D61 0.01476 -0.00021 0.00000 -0.01371 -0.01368 0.00108 D62 -1.93639 0.00000 0.00000 -0.00076 -0.00067 -1.93706 D63 1.21027 0.00074 0.00000 -0.00360 -0.00362 1.20666 D64 2.72516 -0.00175 0.00000 -0.04042 -0.04000 2.68515 D65 -0.41137 -0.00101 0.00000 -0.04326 -0.04295 -0.45432 D66 0.02084 -0.00050 0.00000 -0.00451 -0.00460 0.01625 D67 -3.11568 0.00024 0.00000 -0.00736 -0.00754 -3.12322 D68 -2.34660 0.00051 0.00000 0.00666 0.00683 -2.33978 D69 0.80006 0.00125 0.00000 0.00381 0.00388 0.80394 D70 1.86110 0.00182 0.00000 0.05723 0.05708 1.91818 D71 -1.24455 -0.00060 0.00000 0.02989 0.02981 -1.21474 D72 -0.04573 0.00084 0.00000 0.02756 0.02766 -0.01807 D73 3.13180 -0.00157 0.00000 0.00022 0.00039 3.13219 D74 -2.73483 0.00197 0.00000 0.06086 0.06056 -2.67426 D75 0.44270 -0.00045 0.00000 0.03352 0.03329 0.47599 D76 0.06766 -0.00077 0.00000 -0.02417 -0.02427 0.04339 D77 2.21935 0.00113 0.00000 -0.00541 -0.00557 2.21378 D78 -2.03689 0.00017 0.00000 -0.00944 -0.00953 -2.04642 D79 -2.09443 -0.00201 0.00000 -0.03237 -0.03234 -2.12677 D80 0.05726 -0.00011 0.00000 -0.01361 -0.01363 0.04363 D81 2.08421 -0.00107 0.00000 -0.01764 -0.01760 2.06661 D82 2.15618 -0.00058 0.00000 -0.02334 -0.02338 2.13280 D83 -1.97532 0.00132 0.00000 -0.00458 -0.00467 -1.97999 D84 0.05163 0.00036 0.00000 -0.00861 -0.00864 0.04299 D85 -0.04950 0.00103 0.00000 0.02178 0.02193 -0.02756 D86 3.08810 0.00045 0.00000 0.02402 0.02425 3.11235 D87 0.05872 -0.00115 0.00000 -0.03026 -0.03046 0.02826 D88 -3.11119 0.00075 0.00000 -0.00880 -0.00899 -3.12018 Item Value Threshold Converged? Maximum Force 0.008938 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.264310 0.001800 NO RMS Displacement 0.059906 0.001200 NO Predicted change in Energy=-3.228879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516566 -0.524213 -0.514697 2 6 0 -1.629538 -1.196277 0.339994 3 6 0 -1.562810 1.514094 0.290173 4 6 0 -2.485407 0.860166 -0.536983 5 1 0 -3.086987 -1.085509 -1.269282 6 1 0 -3.037624 1.428667 -1.299587 7 6 0 0.065157 -0.600911 -0.867625 8 1 0 -0.285067 -1.242209 -1.679908 9 6 0 0.115025 0.813329 -0.887209 10 1 0 -0.174436 1.457509 -1.720147 11 1 0 -1.386864 2.596035 0.174700 12 1 0 -1.501590 -2.288888 0.272042 13 6 0 -1.223098 0.935826 1.620391 14 1 0 -0.204965 1.276728 1.952296 15 1 0 -1.952311 1.361854 2.365501 16 6 0 -1.292676 -0.584703 1.657075 17 1 0 -0.324984 -0.998813 2.050560 18 1 0 -2.087091 -0.908673 2.386655 19 6 0 1.152608 -1.060876 0.038521 20 6 0 1.234937 1.216974 0.006635 21 8 0 1.821625 0.062683 0.564012 22 8 0 1.566153 -2.150616 0.401538 23 8 0 1.721693 2.283627 0.346714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403206 0.000000 3 C 2.390013 2.711650 0.000000 4 C 1.384909 2.393859 1.401068 0.000000 5 H 1.099924 2.173982 3.393074 2.164212 0.000000 6 H 2.168247 3.400186 2.170187 1.099865 2.514843 7 C 2.606864 2.164439 2.909299 2.957947 3.214371 8 H 2.617789 2.426873 3.620919 3.250808 2.836182 9 C 2.975409 2.930536 2.166202 2.624328 3.742252 10 H 3.296347 3.661159 2.443803 2.664073 3.892708 11 H 3.389313 3.803662 1.102219 2.174058 4.304564 12 H 2.182479 1.102174 3.803518 3.396904 2.517397 13 C 2.891950 2.520015 1.489723 2.500681 3.988745 14 H 3.830528 3.277908 2.159338 3.401536 4.925930 15 H 3.488721 3.278856 2.117044 2.993375 4.526448 16 C 2.493624 1.490705 2.519194 2.885159 3.468995 17 H 3.407172 2.160298 3.308455 3.849494 4.319436 18 H 2.958058 2.116812 3.246522 3.440219 3.794330 19 C 3.749253 2.801706 3.750639 4.154125 4.436793 20 C 4.168609 3.760336 2.827731 3.776743 5.060477 21 O 4.508654 3.680446 3.692693 4.516490 5.364120 22 O 4.489239 3.335714 4.820053 5.134273 5.057450 23 O 5.156436 4.831203 3.373920 4.528448 6.089821 6 7 8 9 10 6 H 0.000000 7 C 3.732697 0.000000 8 H 3.854191 1.092576 0.000000 9 C 3.238502 1.415254 2.239125 0.000000 10 H 2.894054 2.240824 2.702283 1.092036 0.000000 11 H 2.502255 3.662686 4.402913 2.561516 2.521244 12 H 4.318522 2.569592 2.526970 3.685248 4.445857 13 C 3.472991 3.195527 4.063953 2.844932 3.539921 14 H 4.315297 3.398595 4.420901 2.894809 3.677017 15 H 3.822989 4.286693 5.091776 3.892927 4.456738 16 C 3.979994 2.866720 3.547259 3.226375 4.102038 17 H 4.947177 2.970916 3.738613 3.479648 4.502712 18 H 4.467108 3.913724 4.460434 4.304973 5.111056 19 C 5.054345 1.488361 2.247842 2.333708 3.346075 20 C 4.472785 2.331828 3.347002 1.488653 2.241867 21 O 5.380632 2.361169 3.343063 2.362623 3.338739 22 O 6.074524 2.503067 2.929955 3.542824 4.533184 23 O 5.108068 3.541086 4.534953 2.503142 2.923985 11 12 13 14 15 11 H 0.000000 12 H 4.887239 0.000000 13 C 2.207517 3.506335 0.000000 14 H 2.509443 4.149471 1.123820 0.000000 15 H 2.577313 4.232451 1.126250 1.797555 0.000000 16 C 3.510470 2.205948 1.522562 2.176050 2.173953 17 H 4.191583 2.492352 2.175887 2.280822 2.884464 18 H 4.203098 2.592180 2.176194 2.916684 2.274622 19 C 4.454262 2.933822 3.483262 3.312088 4.574383 20 C 2.967135 4.455344 2.953843 2.421257 3.967845 21 O 4.106560 4.081530 3.338960 2.740128 4.379018 22 O 5.594859 3.073586 4.334934 4.157931 5.345483 23 O 3.128947 5.594910 3.480031 2.702545 4.292257 16 17 18 19 20 16 C 0.000000 17 H 1.123719 0.000000 18 H 1.126206 1.796136 0.000000 19 C 2.970837 2.497084 4.004067 0.000000 20 C 3.515511 3.394216 4.606381 2.279560 0.000000 21 O 3.363445 2.818604 4.420816 1.409293 1.409702 22 O 3.493044 2.760855 4.339275 1.220792 3.406804 23 O 4.362428 4.226866 5.372055 3.406543 1.220791 21 22 23 21 O 0.000000 22 O 2.233910 0.000000 23 O 2.233785 4.437308 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 2.289798 0.676095 -0.681181 2 6 0 1.367190 1.345101 0.137484 3 6 0 1.351144 -1.366493 0.130564 4 6 0 2.284435 -0.708804 -0.681475 5 1 0 2.870766 1.235781 -1.428884 6 1 0 2.867964 -1.279042 -1.419056 7 6 0 -0.282036 0.699046 -1.106487 8 1 0 0.079015 1.333686 -1.919259 9 6 0 -0.305629 -0.716009 -1.104104 10 1 0 0.018629 -1.367921 -1.917990 11 1 0 1.198180 -2.453230 0.028143 12 1 0 1.221355 2.433914 0.048007 13 6 0 0.963980 -0.773459 1.441171 14 1 0 -0.056659 -1.127912 1.750413 15 1 0 1.679731 -1.173865 2.213062 16 6 0 1.004863 0.748495 1.454671 17 1 0 0.019200 1.150750 1.814397 18 1 0 1.772585 1.098826 2.200467 19 6 0 -1.402536 1.153107 -0.238429 20 6 0 -1.442535 -1.126100 -0.234991 21 8 0 -2.065432 0.025830 0.286852 22 8 0 -1.845788 2.240621 0.095000 23 8 0 -1.919130 -2.196059 0.109068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2142027 0.8832511 0.6787679 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5322078920 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=895364. SCF Done: E(RAM1) = -0.499939501958E-01 A.U. after 15 cycles Convg = 0.7168D-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 0.001998857 -0.011228673 0.001215447 2 6 -0.000485532 0.004719091 -0.003253029 3 6 0.002094370 -0.001918994 -0.003439256 4 6 0.002182176 0.009779713 0.001423752 5 1 -0.000947164 0.000048093 0.000531120 6 1 -0.000884210 -0.000571315 0.000196823 7 6 -0.001561193 -0.001087515 0.003688766 8 1 0.000473554 0.000363272 -0.000389873 9 6 -0.001576150 -0.000148647 0.003926673 10 1 -0.000901144 -0.000424915 -0.000288308 11 1 0.000396950 -0.000129954 0.000099242 12 1 0.000309176 0.000503257 -0.000864467 13 6 -0.001028081 -0.000364527 0.000008035 14 1 0.000266916 0.000608624 -0.000709569 15 1 -0.000202190 -0.000502785 0.000080091 16 6 0.000649725 -0.000139262 -0.000515051 17 1 0.000721206 -0.000455092 -0.001346690 18 1 -0.000336757 0.000658589 -0.000057125 19 6 -0.000301496 0.000312956 -0.000405377 20 6 -0.000874792 -0.000077726 0.000617857 21 8 0.000105861 0.000100780 -0.000509478 22 8 -0.000222343 0.000190290 0.000190404 23 8 0.000122263 -0.000235260 -0.000199984 ------------------------------------------------------------------- Cartesian Forces: Max 0.011228673 RMS 0.002205298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007496324 RMS 0.000959321 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 9 10 11 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07698 -0.00572 0.00173 0.00497 0.00619 Eigenvalues --- 0.00919 0.01151 0.01355 0.01615 0.01951 Eigenvalues --- 0.02117 0.02312 0.02575 0.02840 0.02981 Eigenvalues --- 0.03137 0.03312 0.03413 0.03583 0.03625 Eigenvalues --- 0.03760 0.03807 0.03986 0.04413 0.06178 Eigenvalues --- 0.06209 0.06717 0.06866 0.07193 0.07432 Eigenvalues --- 0.07810 0.08852 0.09920 0.10163 0.11883 Eigenvalues --- 0.12230 0.14356 0.15879 0.16811 0.20219 Eigenvalues --- 0.25265 0.26452 0.27862 0.29166 0.29558 Eigenvalues --- 0.29788 0.31896 0.32036 0.32185 0.32280 Eigenvalues --- 0.32498 0.32989 0.33114 0.35951 0.37044 Eigenvalues --- 0.37340 0.38399 0.41082 0.45845 0.46986 Eigenvalues --- 0.57069 1.18661 1.19455 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R7 R2 1 0.58434 0.50416 0.23835 -0.13031 0.12995 D60 R13 D55 D74 D64 1 0.12968 -0.12233 -0.12232 -0.11557 0.11120 RFO step: Lambda0=8.377435874D-05 Lambda=-5.78089359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.06773069 RMS(Int)= 0.00274983 Iteration 2 RMS(Cart)= 0.00328204 RMS(Int)= 0.00095729 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00095727 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65167 -0.00404 0.00000 -0.06705 -0.06592 2.58576 R2 2.61710 0.00750 0.00000 0.10724 0.10876 2.72586 R3 2.07855 0.00010 0.00000 -0.00187 -0.00187 2.07668 R4 4.09020 -0.00259 0.00000 0.12907 0.12690 4.21710 R5 2.08281 0.00019 0.00000 -0.00377 -0.00236 2.08044 R6 2.81702 -0.00129 0.00000 -0.00102 -0.00164 2.81538 R7 2.64764 -0.00206 0.00000 -0.02468 -0.02440 2.62323 R8 4.09353 -0.00405 0.00000 -0.10719 -0.10665 3.98688 R9 2.08289 -0.00007 0.00000 0.00069 0.00069 2.08358 R10 2.81517 -0.00115 0.00000 -0.00406 -0.00406 2.81111 R11 2.07844 0.00001 0.00000 -0.00329 -0.00329 2.07515 R12 2.06467 -0.00008 0.00000 -0.00175 -0.00175 2.06292 R13 2.67444 -0.00076 0.00000 -0.04212 -0.04291 2.63154 R14 4.85583 -0.00117 0.00000 0.05083 0.05121 4.90704 R15 2.81259 -0.00066 0.00000 -0.00604 -0.00570 2.80690 R16 2.06365 0.00021 0.00000 0.00300 0.00300 2.06664 R17 2.81315 -0.00048 0.00000 0.00566 0.00523 2.81837 R18 2.12371 0.00022 0.00000 0.00144 0.00144 2.12515 R19 2.12830 -0.00001 0.00000 -0.00110 -0.00110 2.12721 R20 2.87723 -0.00044 0.00000 -0.00487 -0.00562 2.87160 R21 2.12352 0.00032 0.00000 -0.00118 -0.00118 2.12234 R22 2.12822 0.00001 0.00000 0.00216 0.00216 2.13038 R23 2.66318 -0.00022 0.00000 0.00778 0.00814 2.67131 R24 2.30696 -0.00019 0.00000 -0.00095 -0.00095 2.30602 R25 2.66395 -0.00038 0.00000 -0.00402 -0.00413 2.65982 R26 2.30696 -0.00021 0.00000 -0.00039 -0.00039 2.30657 A1 2.06502 -0.00108 0.00000 -0.01845 -0.01895 2.04607 A2 2.09588 0.00080 0.00000 0.04566 0.04460 2.14048 A3 2.10684 0.00030 0.00000 -0.03865 -0.03920 2.06764 A4 1.59417 0.00192 0.00000 -0.01800 -0.01876 1.57541 A5 2.10671 -0.00085 0.00000 0.01869 0.01924 2.12595 A6 2.07660 0.00065 0.00000 0.00226 0.00255 2.07915 A7 1.77539 -0.00256 0.00000 0.01224 0.01156 1.78696 A8 2.02077 0.00017 0.00000 -0.00245 -0.00412 2.01664 A9 1.60897 0.00147 0.00000 0.03516 0.03391 1.64288 A10 2.09603 -0.00013 0.00000 0.01283 0.01365 2.10968 A11 2.08996 0.00007 0.00000 -0.00150 -0.00144 2.08851 A12 1.70819 0.00045 0.00000 -0.00925 -0.00896 1.69924 A13 1.75496 -0.00212 0.00000 -0.01569 -0.01526 1.73971 A14 2.02436 0.00012 0.00000 -0.01533 -0.01623 2.00813 A15 2.06221 -0.00045 0.00000 -0.00459 -0.00559 2.05662 A16 2.11361 -0.00063 0.00000 -0.05720 -0.05686 2.05675 A17 2.09291 0.00110 0.00000 0.05403 0.05373 2.14663 A18 1.57316 0.00018 0.00000 0.03841 0.03875 1.61192 A19 1.88618 -0.00002 0.00000 -0.03772 -0.03820 1.84797 A20 1.71871 -0.00011 0.00000 -0.03551 -0.03573 1.68299 A21 2.19882 -0.00020 0.00000 0.00266 0.00305 2.20187 A22 1.31679 0.00012 0.00000 0.07585 0.07730 1.39409 A23 2.10069 0.00014 0.00000 0.00381 0.00412 2.10481 A24 2.32410 0.00010 0.00000 -0.04265 -0.04687 2.27723 A25 1.86659 0.00004 0.00000 0.00803 0.00696 1.87355 A26 1.54325 -0.00010 0.00000 -0.07055 -0.07045 1.47279 A27 1.86341 0.00099 0.00000 0.04789 0.04490 1.90831 A28 1.58923 -0.00031 0.00000 -0.03440 -0.03294 1.55629 A29 1.74023 -0.00063 0.00000 0.00805 0.00817 1.74840 A30 2.20270 -0.00054 0.00000 0.00706 0.00659 2.20928 A31 1.86414 0.00012 0.00000 0.00805 0.00858 1.87272 A32 2.09144 0.00040 0.00000 -0.02584 -0.02597 2.06547 A33 1.93110 -0.00100 0.00000 -0.01793 -0.01808 1.91302 A34 1.87158 0.00059 0.00000 0.01908 0.01895 1.89053 A35 1.98095 0.00007 0.00000 -0.00248 -0.00185 1.97909 A36 1.85089 0.00019 0.00000 -0.00424 -0.00404 1.84685 A37 1.91476 0.00057 0.00000 0.01535 0.01443 1.92919 A38 1.90947 -0.00042 0.00000 -0.01001 -0.00947 1.90000 A39 1.98095 0.00090 0.00000 0.00861 0.00823 1.98918 A40 1.93135 -0.00118 0.00000 -0.00527 -0.00520 1.92615 A41 1.87020 0.00008 0.00000 -0.01165 -0.01166 1.85854 A42 1.91464 0.00037 0.00000 0.01249 0.01175 1.92639 A43 1.91253 -0.00081 0.00000 -0.01982 -0.01883 1.89370 A44 1.84896 0.00062 0.00000 0.01519 0.01521 1.86417 A45 1.90443 0.00003 0.00000 -0.00515 -0.00574 1.89869 A46 2.35239 0.00003 0.00000 0.00700 0.00715 2.35954 A47 2.02637 -0.00006 0.00000 -0.00181 -0.00168 2.02468 A48 1.90548 -0.00005 0.00000 -0.00694 -0.00857 1.89691 A49 2.35200 0.00012 0.00000 0.00108 0.00190 2.35390 A50 2.02567 -0.00006 0.00000 0.00582 0.00663 2.03230 A51 1.88368 -0.00013 0.00000 -0.00129 -0.00271 1.88097 D1 -1.20763 0.00143 0.00000 0.02174 0.02302 -1.18461 D2 -2.96486 -0.00034 0.00000 0.07332 0.07428 -2.89058 D3 0.61096 -0.00032 0.00000 0.02585 0.02595 0.63691 D4 1.74736 0.00165 0.00000 -0.05098 -0.05099 1.69637 D5 -0.00987 -0.00012 0.00000 0.00061 0.00027 -0.00960 D6 -2.71724 -0.00010 0.00000 -0.04686 -0.04806 -2.76530 D7 0.00682 -0.00004 0.00000 -0.01090 -0.01056 -0.00374 D8 2.96633 0.00020 0.00000 -0.05342 -0.05110 2.91523 D9 -2.94695 -0.00032 0.00000 0.05291 0.05102 -2.89593 D10 0.01256 -0.00008 0.00000 0.01038 0.01048 0.02303 D11 -1.18693 0.00048 0.00000 0.09712 0.09647 -1.09046 D12 1.05108 0.00033 0.00000 0.10623 0.10522 1.15630 D13 2.98867 0.00032 0.00000 0.08979 0.08959 3.07826 D14 3.00207 -0.00030 0.00000 0.09755 0.09701 3.09908 D15 -1.04310 -0.00045 0.00000 0.10665 0.10575 -0.93735 D16 0.89448 -0.00046 0.00000 0.09021 0.09013 0.98461 D17 -0.61054 -0.00012 0.00000 -0.03867 -0.03948 -0.65002 D18 -2.77186 -0.00036 0.00000 -0.05750 -0.05717 -2.82904 D19 1.50321 -0.00053 0.00000 -0.06629 -0.06603 1.43718 D20 1.10295 0.00082 0.00000 -0.05204 -0.05406 1.04889 D21 -1.05837 0.00058 0.00000 -0.07086 -0.07175 -1.13013 D22 -3.06649 0.00041 0.00000 -0.07965 -0.08061 3.13609 D23 2.94443 0.00016 0.00000 -0.08897 -0.09047 2.85397 D24 0.78311 -0.00007 0.00000 -0.10779 -0.10816 0.67495 D25 -1.22500 -0.00024 0.00000 -0.11658 -0.11701 -1.34202 D26 1.20491 -0.00132 0.00000 0.00346 0.00288 1.20778 D27 -1.75683 -0.00138 0.00000 0.05738 0.05794 -1.69889 D28 2.95725 0.00005 0.00000 0.01552 0.01534 2.97260 D29 -0.00449 -0.00001 0.00000 0.06944 0.07041 0.06593 D30 -0.60095 0.00026 0.00000 0.00102 0.00062 -0.60032 D31 2.72050 0.00021 0.00000 0.05494 0.05569 2.77619 D32 -1.03016 0.00021 0.00000 0.09006 0.09227 -0.93790 D33 1.21265 -0.00023 0.00000 0.09653 0.09743 1.31007 D34 -2.96699 0.00004 0.00000 0.06389 0.06508 -2.90191 D35 -3.13828 0.00002 0.00000 0.07172 0.07320 -3.06507 D36 -0.89547 -0.00043 0.00000 0.07818 0.07837 -0.81710 D37 1.20808 -0.00016 0.00000 0.04555 0.04602 1.25410 D38 1.07834 0.00031 0.00000 0.09451 0.09634 1.17468 D39 -2.96204 -0.00013 0.00000 0.10097 0.10150 -2.86053 D40 -0.85849 0.00013 0.00000 0.06834 0.06915 -0.78933 D41 2.70884 0.00019 0.00000 -0.00040 -0.00057 2.70826 D42 -1.56330 0.00023 0.00000 -0.00402 -0.00436 -1.56767 D43 0.54756 0.00016 0.00000 -0.00491 -0.00425 0.54330 D44 0.98629 -0.00028 0.00000 -0.03211 -0.03104 0.95525 D45 2.99734 -0.00024 0.00000 -0.03574 -0.03483 2.96251 D46 -1.17499 -0.00031 0.00000 -0.03663 -0.03472 -1.20971 D47 -0.83284 0.00033 0.00000 -0.00795 -0.00776 -0.84060 D48 1.17820 0.00037 0.00000 -0.01157 -0.01155 1.16665 D49 -2.99412 0.00030 0.00000 -0.01246 -0.01144 -3.00557 D50 -0.01292 0.00021 0.00000 -0.10162 -0.10242 -0.11534 D51 -1.83060 0.00006 0.00000 -0.09899 -0.09926 -1.92986 D52 1.83644 -0.00006 0.00000 -0.07022 -0.07061 1.76583 D53 1.80022 0.00033 0.00000 -0.08006 -0.08088 1.71935 D54 -0.01746 0.00018 0.00000 -0.07744 -0.07772 -0.09518 D55 -2.63361 0.00006 0.00000 -0.04867 -0.04907 -2.68267 D56 -0.02862 0.00026 0.00000 -0.16921 -0.16694 -0.19556 D57 -1.84631 0.00012 0.00000 -0.16658 -0.16378 -2.01009 D58 1.82073 0.00000 0.00000 -0.13782 -0.13513 1.68560 D59 -1.84828 0.00032 0.00000 -0.04974 -0.05026 -1.89853 D60 2.61723 0.00018 0.00000 -0.04711 -0.04710 2.57013 D61 0.00108 0.00006 0.00000 -0.01835 -0.01845 -0.01737 D62 -1.93706 0.00000 0.00000 0.01714 0.01731 -1.91975 D63 1.20666 -0.00002 0.00000 -0.01215 -0.01221 1.19445 D64 2.68515 -0.00017 0.00000 -0.00747 -0.00745 2.67771 D65 -0.45432 -0.00020 0.00000 -0.03676 -0.03696 -0.49128 D66 0.01625 -0.00005 0.00000 -0.03524 -0.03558 -0.01933 D67 -3.12322 -0.00007 0.00000 -0.06453 -0.06509 3.09487 D68 -2.33978 -0.00013 0.00000 0.03709 0.03861 -2.30117 D69 0.80394 -0.00015 0.00000 0.00780 0.00909 0.81303 D70 1.91818 0.00082 0.00000 0.12381 0.12192 2.04011 D71 -1.21474 0.00045 0.00000 0.12907 0.12742 -1.08733 D72 -0.01807 -0.00004 0.00000 0.06624 0.06682 0.04875 D73 3.13219 -0.00041 0.00000 0.07150 0.07231 -3.07869 D74 -2.67426 0.00017 0.00000 0.08186 0.08215 -2.59212 D75 0.47599 -0.00020 0.00000 0.08712 0.08764 0.56364 D76 0.04339 -0.00035 0.00000 0.01757 0.01752 0.06091 D77 2.21378 -0.00096 0.00000 0.02658 0.02602 2.23980 D78 -2.04642 -0.00047 0.00000 0.04069 0.04011 -2.00631 D79 -2.12677 0.00047 0.00000 0.03107 0.03154 -2.09523 D80 0.04363 -0.00014 0.00000 0.04009 0.04003 0.08366 D81 2.06661 0.00035 0.00000 0.05420 0.05413 2.12074 D82 2.13280 0.00015 0.00000 0.03319 0.03373 2.16653 D83 -1.97999 -0.00046 0.00000 0.04220 0.04223 -1.93777 D84 0.04299 0.00003 0.00000 0.05631 0.05632 0.09931 D85 -0.02756 0.00003 0.00000 0.07682 0.07743 0.04987 D86 3.11235 0.00005 0.00000 0.09998 0.10059 -3.07025 D87 0.02826 0.00000 0.00000 -0.08850 -0.08872 -0.06046 D88 -3.12018 0.00030 0.00000 -0.09266 -0.09307 3.06993 Item Value Threshold Converged? Maximum Force 0.007496 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.397556 0.001800 NO RMS Displacement 0.067763 0.001200 NO Predicted change in Energy=-2.303507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518486 -0.597383 -0.461885 2 6 0 -1.628942 -1.201716 0.384165 3 6 0 -1.558167 1.510955 0.252484 4 6 0 -2.483566 0.842676 -0.537463 5 1 0 -3.067963 -1.149433 -1.237109 6 1 0 -3.029129 1.326552 -1.358497 7 6 0 0.063154 -0.567561 -0.925286 8 1 0 -0.309431 -1.154049 -1.767258 9 6 0 0.105609 0.822127 -0.846820 10 1 0 -0.148158 1.527937 -1.642711 11 1 0 -1.377002 2.590601 0.121205 12 1 0 -1.424300 -2.282359 0.335568 13 6 0 -1.211092 0.972553 1.595075 14 1 0 -0.185341 1.326784 1.890100 15 1 0 -1.918278 1.418586 2.348781 16 6 0 -1.296170 -0.542379 1.678054 17 1 0 -0.344376 -0.965002 2.098546 18 1 0 -2.119994 -0.815535 2.397507 19 6 0 1.149522 -1.093399 -0.059517 20 6 0 1.208026 1.179841 0.091821 21 8 0 1.847205 -0.002975 0.508351 22 8 0 1.533718 -2.204017 0.269165 23 8 0 1.638344 2.222997 0.557091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368323 0.000000 3 C 2.424381 2.716787 0.000000 4 C 1.442464 2.399858 1.388156 0.000000 5 H 1.098934 2.168419 3.402357 2.190781 0.000000 6 H 2.183161 3.374838 2.189291 1.098122 2.479263 7 C 2.623070 2.231592 2.887223 2.936828 3.199954 8 H 2.625604 2.524282 3.569446 3.197838 2.809017 9 C 3.008165 2.935971 2.109764 2.607671 3.756452 10 H 3.395554 3.708362 2.362240 2.673066 3.982221 11 H 3.436018 3.809762 1.102583 2.171075 4.323449 12 H 2.161555 1.100922 3.796585 3.413220 2.541351 13 C 2.899149 2.523558 1.487577 2.486720 3.996506 14 H 3.831164 3.277977 2.144844 3.377759 4.921442 15 H 3.510588 3.287767 2.129008 2.996937 4.557971 16 C 2.465039 1.489836 2.513378 2.869983 3.464958 17 H 3.379010 2.155284 3.318373 3.846086 4.310283 18 H 2.895256 2.108035 3.213927 3.390560 3.771016 19 C 3.723200 2.815750 3.769825 4.144412 4.379160 20 C 4.165574 3.715597 2.790568 3.759990 5.047341 21 O 4.511533 3.679130 3.735506 4.534802 5.340400 22 O 4.419962 3.319676 4.833327 5.106032 4.955449 23 O 5.125631 4.736425 3.288993 4.482575 6.061498 6 7 8 9 10 6 H 0.000000 7 C 3.652061 0.000000 8 H 3.703677 1.091652 0.000000 9 C 3.216029 1.392548 2.219174 0.000000 10 H 2.901953 2.224964 2.689715 1.093621 0.000000 11 H 2.552813 3.625352 4.327632 2.502540 2.398064 12 H 4.297624 2.596691 2.633989 3.657389 4.478893 13 C 3.486281 3.216811 4.079303 2.778341 3.452757 14 H 4.317466 3.402454 4.421108 2.798225 3.538728 15 H 3.871223 4.311655 5.113572 3.829328 4.367756 16 C 3.964427 2.936967 3.635652 3.194033 4.078188 17 H 4.940675 3.076947 3.870582 3.474406 4.500028 18 H 4.418441 3.983538 4.553899 4.261561 5.069848 19 C 5.000464 1.485347 2.246909 2.319232 3.325940 20 C 4.480896 2.323500 3.347520 1.491419 2.229127 21 O 5.388079 2.357310 3.339827 2.355937 3.309416 22 O 5.994479 2.503449 2.940519 3.527388 4.517904 23 O 5.124295 3.530705 4.538817 2.506528 2.917846 11 12 13 14 15 11 H 0.000000 12 H 4.877902 0.000000 13 C 2.194971 3.496608 0.000000 14 H 2.479169 4.120376 1.124582 0.000000 15 H 2.574626 4.241937 1.125669 1.794961 0.000000 16 C 3.499410 2.201412 1.519587 2.184645 2.163857 17 H 4.197441 2.451481 2.181468 2.306735 2.867277 18 H 4.163574 2.624338 2.160384 2.930848 2.243738 19 C 4.470776 2.862566 3.546594 3.382330 4.639113 20 C 2.945077 4.356074 2.855673 2.279665 3.863243 21 O 4.155963 3.991013 3.389071 2.794411 4.425706 22 O 5.610931 2.959800 4.402570 4.248430 5.418887 23 O 3.068785 5.452256 3.280290 2.430214 4.062855 16 17 18 19 20 16 C 0.000000 17 H 1.123093 0.000000 18 H 1.127347 1.806803 0.000000 19 C 3.050277 2.627823 4.099257 0.000000 20 C 3.428290 3.322235 4.513693 2.279022 0.000000 21 O 3.397053 2.873541 4.468537 1.413598 1.407515 22 O 3.571313 2.899833 4.450543 1.220292 3.404118 23 O 4.185121 4.058399 5.171548 3.408465 1.220584 21 22 23 21 O 0.000000 22 O 2.236083 0.000000 23 O 2.236280 4.437601 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 -2.246648 -0.878095 -0.568955 2 6 0 -1.303173 -1.368768 0.292092 3 6 0 -1.394770 1.327129 -0.031445 4 6 0 -2.298056 0.552503 -0.746292 5 1 0 -2.781231 -1.514574 -1.287822 6 1 0 -2.890578 0.944552 -1.583601 7 6 0 0.316950 -0.734978 -1.105590 8 1 0 -0.040676 -1.400486 -1.893565 9 6 0 0.279708 0.656923 -1.126002 10 1 0 -0.034016 1.288350 -1.961995 11 1 0 -1.280427 2.403138 -0.243154 12 1 0 -1.036737 -2.436746 0.313679 13 6 0 -0.984638 0.906874 1.335326 14 1 0 0.025351 1.339011 1.575872 15 1 0 -1.698493 1.364870 2.075448 16 6 0 -0.978720 -0.600602 1.526702 17 1 0 0.006025 -0.937278 1.948916 18 1 0 -1.767625 -0.867861 2.286381 19 6 0 1.452724 -1.134894 -0.235911 20 6 0 1.381433 1.142990 -0.246075 21 8 0 2.098673 0.031267 0.234277 22 8 0 1.909153 -2.195497 0.158939 23 8 0 1.760867 2.239548 0.132627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135445 0.8938679 0.6841926 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.3232444125 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=895364. SCF Done: E(RAM1) = -0.453232526281E-01 A.U. after 19 cycles Convg = 0.7725D-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 -0.004200536 0.042989748 -0.017338370 2 6 0.002468701 -0.008757615 0.013446348 3 6 -0.013980085 0.002016220 0.002820680 4 6 -0.001070157 -0.033850358 0.000351206 5 1 -0.001183692 -0.000364140 0.001729379 6 1 -0.000122637 0.002185535 0.002152092 7 6 0.006487126 -0.009318237 -0.002951568 8 1 -0.002760482 -0.001331496 0.002082913 9 6 0.008113865 0.011832636 -0.007994036 10 1 -0.002002350 -0.000165608 -0.001603298 11 1 -0.000381354 0.000671858 -0.000834467 12 1 -0.000009925 -0.001332866 -0.000592549 13 6 0.001456139 -0.000370170 0.002797122 14 1 -0.001124252 -0.000715172 0.002860681 15 1 -0.000741258 0.000572033 -0.000839446 16 6 0.002654283 -0.001513256 0.001191965 17 1 0.000689305 0.000552624 -0.000942559 18 1 0.000906422 -0.001041173 0.000430347 19 6 -0.000561432 -0.000512318 0.004212044 20 6 0.003683654 -0.001029773 0.000187658 21 8 -0.000861580 -0.001132053 0.001828813 22 8 0.000794303 0.000461179 -0.001279731 23 8 0.001745943 0.000152401 -0.001715224 ------------------------------------------------------------------- Cartesian Forces: Max 0.042989748 RMS 0.007905807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028089363 RMS 0.003255567 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 --- -0.07733 -0.00615 0.00213 0.00579 0.00881 Eigenvalues --- 0.00921 0.01167 0.01606 0.01730 0.01962 Eigenvalues --- 0.02123 0.02330 0.02578 0.02896 0.03056 Eigenvalues --- 0.03153 0.03331 0.03424 0.03591 0.03625 Eigenvalues --- 0.03784 0.03828 0.04130 0.04459 0.06151 Eigenvalues --- 0.06194 0.06820 0.07087 0.07193 0.07427 Eigenvalues --- 0.07875 0.08876 0.09920 0.10161 0.11966 Eigenvalues --- 0.12230 0.14357 0.15865 0.16831 0.20583 Eigenvalues --- 0.25733 0.26562 0.28945 0.29442 0.29573 Eigenvalues --- 0.29808 0.31902 0.32061 0.32188 0.32281 Eigenvalues --- 0.32527 0.33058 0.33119 0.36217 0.37051 Eigenvalues --- 0.37512 0.38560 0.41087 0.45820 0.47000 Eigenvalues --- 0.57124 1.18662 1.19452 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R7 R2 1 0.58083 0.50931 0.23964 -0.13264 0.13022 D60 D55 R13 D64 D74 1 0.12669 -0.12602 -0.12215 0.11079 -0.10721 RFO step: Lambda0=7.467860466D-05 Lambda=-9.88483123D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.06946492 RMS(Int)= 0.00253087 Iteration 2 RMS(Cart)= 0.00272164 RMS(Int)= 0.00110360 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00110360 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58576 0.01882 0.00000 0.05874 0.05807 2.64383 R2 2.72586 -0.02809 0.00000 -0.09554 -0.09719 2.62867 R3 2.07668 -0.00045 0.00000 0.00021 0.00021 2.07689 R4 4.21710 0.00256 0.00000 -0.07909 -0.08042 4.13668 R5 2.08044 0.00154 0.00000 0.00534 0.00577 2.08621 R6 2.81538 -0.00066 0.00000 -0.00255 -0.00184 2.81354 R7 2.62323 0.00181 0.00000 0.01082 0.00993 2.63316 R8 3.98688 0.01255 0.00000 0.13728 0.13730 4.12417 R9 2.08358 0.00069 0.00000 0.00064 0.00064 2.08422 R10 2.81111 0.00529 0.00000 0.00473 0.00548 2.81660 R11 2.07515 -0.00059 0.00000 0.00432 0.00432 2.07947 R12 2.06292 0.00005 0.00000 -0.00341 -0.00341 2.05951 R13 2.63154 0.00761 0.00000 0.04479 0.04431 2.67584 R14 4.90704 -0.00070 0.00000 -0.07205 -0.07124 4.83579 R15 2.80690 0.00146 0.00000 -0.00445 -0.00436 2.80254 R16 2.06664 0.00152 0.00000 0.00221 0.00221 2.06886 R17 2.81837 0.00297 0.00000 -0.00087 -0.00116 2.81721 R18 2.12515 -0.00050 0.00000 -0.00213 -0.00213 2.12302 R19 2.12721 0.00013 0.00000 0.00186 0.00186 2.12906 R20 2.87160 -0.00075 0.00000 0.00459 0.00643 2.87803 R21 2.12234 0.00002 0.00000 -0.00043 -0.00043 2.12191 R22 2.13038 -0.00014 0.00000 0.00087 0.00087 2.13125 R23 2.67131 0.00068 0.00000 -0.00511 -0.00471 2.66660 R24 2.30602 -0.00051 0.00000 0.00078 0.00078 2.30680 R25 2.65982 0.00193 0.00000 0.00370 0.00384 2.66366 R26 2.30657 0.00009 0.00000 0.00086 0.00086 2.30743 A1 2.04607 0.00170 0.00000 0.00362 0.00367 2.04974 A2 2.14048 -0.00114 0.00000 -0.01318 -0.01384 2.12663 A3 2.06764 -0.00003 0.00000 0.02168 0.02090 2.08854 A4 1.57541 -0.00244 0.00000 -0.01976 -0.01933 1.55608 A5 2.12595 0.00247 0.00000 0.00609 0.00458 2.13053 A6 2.07915 -0.00146 0.00000 -0.00194 -0.00158 2.07757 A7 1.78696 0.00438 0.00000 0.02619 0.02419 1.81115 A8 2.01664 -0.00081 0.00000 -0.00531 -0.00396 2.01268 A9 1.64288 -0.00047 0.00000 0.02322 0.02382 1.66670 A10 2.10968 0.00005 0.00000 -0.00999 -0.01109 2.09859 A11 2.08851 0.00006 0.00000 0.00682 0.00734 2.09586 A12 1.69924 -0.00087 0.00000 0.00243 0.00381 1.70305 A13 1.73971 0.00189 0.00000 -0.03537 -0.03764 1.70207 A14 2.00813 -0.00031 0.00000 0.00650 0.00722 2.01536 A15 2.05662 0.00359 0.00000 0.01504 0.01517 2.07179 A16 2.05675 0.00080 0.00000 0.03797 0.03768 2.09443 A17 2.14663 -0.00411 0.00000 -0.04653 -0.04694 2.09969 A18 1.61192 -0.00116 0.00000 -0.01536 -0.01530 1.59661 A19 1.84797 -0.00026 0.00000 0.03981 0.03787 1.88584 A20 1.68299 0.00080 0.00000 -0.06786 -0.06567 1.61732 A21 2.20187 -0.00048 0.00000 -0.00655 -0.00522 2.19665 A22 1.39409 -0.00134 0.00000 0.01704 0.01869 1.41278 A23 2.10481 0.00074 0.00000 0.02396 0.02257 2.12738 A24 2.27723 0.00033 0.00000 0.04044 0.03578 2.31301 A25 1.87355 0.00017 0.00000 0.00229 0.00167 1.87522 A26 1.47279 0.00074 0.00000 -0.09703 -0.09470 1.37809 A27 1.90831 -0.00460 0.00000 -0.07202 -0.07412 1.83419 A28 1.55629 0.00159 0.00000 0.03113 0.03001 1.58631 A29 1.74840 0.00453 0.00000 0.08752 0.08766 1.83607 A30 2.20928 -0.00015 0.00000 -0.02440 -0.02282 2.18647 A31 1.87272 -0.00169 0.00000 -0.01575 -0.01476 1.85795 A32 2.06547 0.00136 0.00000 0.02055 0.01736 2.08283 A33 1.91302 0.00222 0.00000 0.01913 0.01934 1.93236 A34 1.89053 -0.00080 0.00000 -0.00898 -0.00877 1.88176 A35 1.97909 -0.00090 0.00000 -0.00842 -0.00906 1.97003 A36 1.84685 -0.00055 0.00000 -0.00581 -0.00586 1.84099 A37 1.92919 -0.00034 0.00000 -0.00181 -0.00196 1.92723 A38 1.90000 0.00037 0.00000 0.00573 0.00621 1.90621 A39 1.98918 -0.00203 0.00000 -0.00165 -0.00248 1.98669 A40 1.92615 0.00077 0.00000 -0.00311 -0.00280 1.92335 A41 1.85854 0.00019 0.00000 -0.00296 -0.00280 1.85574 A42 1.92639 0.00169 0.00000 0.00926 0.00924 1.93563 A43 1.89370 -0.00029 0.00000 -0.00834 -0.00783 1.88586 A44 1.86417 -0.00032 0.00000 0.00675 0.00664 1.87081 A45 1.89869 -0.00015 0.00000 0.00036 0.00038 1.89907 A46 2.35954 0.00013 0.00000 -0.00175 -0.00175 2.35778 A47 2.02468 0.00004 0.00000 0.00121 0.00117 2.02586 A48 1.89691 -0.00001 0.00000 0.00741 0.00688 1.90378 A49 2.35390 0.00030 0.00000 0.00018 0.00044 2.35434 A50 2.03230 -0.00030 0.00000 -0.00771 -0.00749 2.02481 A51 1.88097 0.00172 0.00000 0.00509 0.00509 1.88606 D1 -1.18461 -0.00415 0.00000 -0.03080 -0.02835 -1.21296 D2 -2.89058 -0.00030 0.00000 -0.01690 -0.01558 -2.90616 D3 0.63691 -0.00072 0.00000 -0.01224 -0.01178 0.62513 D4 1.69637 -0.00181 0.00000 0.02600 0.02721 1.72358 D5 -0.00960 0.00204 0.00000 0.03990 0.03998 0.03038 D6 -2.76530 0.00162 0.00000 0.04456 0.04378 -2.72152 D7 -0.00374 0.00070 0.00000 0.00054 0.00052 -0.00322 D8 2.91523 0.00150 0.00000 0.02496 0.02518 2.94041 D9 -2.89593 -0.00135 0.00000 -0.04857 -0.04849 -2.94442 D10 0.02303 -0.00056 0.00000 -0.02415 -0.02383 -0.00079 D11 -1.09046 -0.00200 0.00000 0.09222 0.09351 -0.99695 D12 1.15630 -0.00306 0.00000 0.09025 0.09234 1.24863 D13 3.07826 -0.00266 0.00000 0.07824 0.07830 -3.12663 D14 3.09908 -0.00046 0.00000 0.09583 0.09718 -3.08693 D15 -0.93735 -0.00151 0.00000 0.09385 0.09601 -0.84134 D16 0.98461 -0.00111 0.00000 0.08185 0.08197 1.06658 D17 -0.65002 0.00304 0.00000 0.01893 0.01872 -0.63130 D18 -2.82904 0.00172 0.00000 0.01032 0.01054 -2.81849 D19 1.43718 0.00161 0.00000 0.00556 0.00567 1.44285 D20 1.04889 0.00232 0.00000 0.01047 0.00962 1.05851 D21 -1.13013 0.00100 0.00000 0.00186 0.00144 -1.12869 D22 3.13609 0.00088 0.00000 -0.00290 -0.00344 3.13265 D23 2.85397 0.00193 0.00000 0.02088 0.02046 2.87443 D24 0.67495 0.00061 0.00000 0.01227 0.01228 0.68723 D25 -1.34202 0.00049 0.00000 0.00752 0.00741 -1.33461 D26 1.20778 0.00183 0.00000 -0.01898 -0.02155 1.18623 D27 -1.69889 0.00025 0.00000 -0.05683 -0.05790 -1.75678 D28 2.97260 0.00052 0.00000 -0.00354 -0.00458 2.96801 D29 0.06593 -0.00106 0.00000 -0.04138 -0.04093 0.02500 D30 -0.60032 -0.00011 0.00000 0.00694 0.00654 -0.59378 D31 2.77619 -0.00169 0.00000 -0.03090 -0.02981 2.74639 D32 -0.93790 0.00016 0.00000 0.10598 0.10304 -0.83486 D33 1.31007 -0.00052 0.00000 0.07400 0.07235 1.38243 D34 -2.90191 0.00155 0.00000 0.10822 0.10944 -2.79247 D35 -3.06507 0.00035 0.00000 0.11120 0.10880 -2.95627 D36 -0.81710 -0.00033 0.00000 0.07923 0.07812 -0.73898 D37 1.25410 0.00173 0.00000 0.11344 0.11521 1.36931 D38 1.17468 0.00046 0.00000 0.11203 0.10887 1.28355 D39 -2.86053 -0.00022 0.00000 0.08005 0.07818 -2.78235 D40 -0.78933 0.00185 0.00000 0.11427 0.11528 -0.67406 D41 2.70826 0.00025 0.00000 -0.00273 -0.00299 2.70527 D42 -1.56767 0.00033 0.00000 -0.00437 -0.00458 -1.57225 D43 0.54330 -0.00034 0.00000 -0.00888 -0.00859 0.53471 D44 0.95525 -0.00037 0.00000 -0.01053 -0.01001 0.94524 D45 2.96251 -0.00028 0.00000 -0.01217 -0.01161 2.95090 D46 -1.20971 -0.00096 0.00000 -0.01667 -0.01561 -1.22532 D47 -0.84060 -0.00027 0.00000 0.00321 0.00324 -0.83736 D48 1.16665 -0.00018 0.00000 0.00157 0.00165 1.16830 D49 -3.00557 -0.00086 0.00000 -0.00293 -0.00235 -3.00792 D50 -0.11534 -0.00053 0.00000 -0.11490 -0.11319 -0.22853 D51 -1.92986 0.00131 0.00000 -0.08254 -0.08148 -2.01134 D52 1.76583 0.00185 0.00000 -0.05352 -0.05233 1.71350 D53 1.71935 -0.00254 0.00000 -0.10540 -0.10467 1.61468 D54 -0.09518 -0.00070 0.00000 -0.07304 -0.07295 -0.16813 D55 -2.68267 -0.00016 0.00000 -0.04402 -0.04380 -2.72648 D56 -0.19556 -0.00006 0.00000 -0.17052 -0.17147 -0.36703 D57 -2.01009 0.00178 0.00000 -0.13816 -0.13975 -2.14984 D58 1.68560 0.00232 0.00000 -0.10914 -0.11060 1.57500 D59 -1.89853 -0.00138 0.00000 -0.05575 -0.05507 -1.95360 D60 2.57013 0.00046 0.00000 -0.02339 -0.02335 2.54677 D61 -0.01737 0.00100 0.00000 0.00563 0.00580 -0.01157 D62 -1.91975 -0.00068 0.00000 -0.02958 -0.02904 -1.94879 D63 1.19445 0.00039 0.00000 -0.03800 -0.03759 1.15686 D64 2.67771 0.00007 0.00000 0.02540 0.02646 2.70416 D65 -0.49128 0.00113 0.00000 0.01698 0.01790 -0.47338 D66 -0.01933 -0.00063 0.00000 -0.01142 -0.01198 -0.03131 D67 3.09487 0.00044 0.00000 -0.01984 -0.02053 3.07433 D68 -2.30117 -0.00125 0.00000 -0.02269 -0.02250 -2.32367 D69 0.81303 -0.00018 0.00000 -0.03111 -0.03105 0.78198 D70 2.04011 -0.00480 0.00000 -0.04568 -0.04844 1.99167 D71 -1.08733 -0.00412 0.00000 -0.03422 -0.03635 -1.12368 D72 0.04875 -0.00107 0.00000 0.00194 0.00221 0.05095 D73 -3.07869 -0.00039 0.00000 0.01341 0.01429 -3.06440 D74 -2.59212 -0.00013 0.00000 0.04359 0.04337 -2.54875 D75 0.56364 0.00055 0.00000 0.05505 0.05546 0.61909 D76 0.06091 -0.00005 0.00000 -0.00173 -0.00181 0.05910 D77 2.23980 0.00078 0.00000 0.00028 -0.00005 2.23975 D78 -2.00631 0.00117 0.00000 0.00874 0.00853 -1.99778 D79 -2.09523 -0.00204 0.00000 -0.01930 -0.01905 -2.11427 D80 0.08366 -0.00121 0.00000 -0.01729 -0.01728 0.06638 D81 2.12074 -0.00082 0.00000 -0.00883 -0.00870 2.11204 D82 2.16653 -0.00140 0.00000 -0.01461 -0.01448 2.15205 D83 -1.93777 -0.00057 0.00000 -0.01260 -0.01271 -1.95048 D84 0.09931 -0.00018 0.00000 -0.00414 -0.00413 0.09518 D85 0.04987 0.00002 0.00000 0.01274 0.01350 0.06337 D86 -3.07025 -0.00082 0.00000 0.01939 0.02027 -3.04997 D87 -0.06046 0.00056 0.00000 -0.00975 -0.01037 -0.07082 D88 3.06993 0.00003 0.00000 -0.01877 -0.01985 3.05008 Item Value Threshold Converged? Maximum Force 0.028089 0.000450 NO RMS Force 0.003256 0.000300 NO Maximum Displacement 0.272356 0.001800 NO RMS Displacement 0.069314 0.001200 NO Predicted change in Energy=-6.374300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491814 -0.609624 -0.476525 2 6 0 -1.560735 -1.189283 0.392061 3 6 0 -1.635822 1.510412 0.238456 4 6 0 -2.521663 0.779132 -0.550281 5 1 0 -3.043461 -1.205640 -1.217029 6 1 0 -3.094976 1.275607 -1.347605 7 6 0 0.045305 -0.529209 -0.940912 8 1 0 -0.393650 -1.065912 -1.781764 9 6 0 0.162026 0.877150 -0.824404 10 1 0 -0.037334 1.596615 -1.625151 11 1 0 -1.521127 2.596430 0.084038 12 1 0 -1.316012 -2.265185 0.355868 13 6 0 -1.250382 1.010728 1.588745 14 1 0 -0.249170 1.419626 1.892936 15 1 0 -1.984925 1.428883 2.333685 16 6 0 -1.253735 -0.509486 1.680602 17 1 0 -0.281847 -0.887852 2.096658 18 1 0 -2.065975 -0.814275 2.401239 19 6 0 1.096362 -1.134708 -0.087646 20 6 0 1.285427 1.130616 0.122288 21 8 0 1.857961 -0.101321 0.498266 22 8 0 1.406585 -2.273201 0.224951 23 8 0 1.774144 2.126298 0.632889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399054 0.000000 3 C 2.395512 2.705104 0.000000 4 C 1.391034 2.384544 1.393410 0.000000 5 H 1.099043 2.188131 3.387747 2.157811 0.000000 6 H 2.162564 3.384673 2.167915 1.100409 2.485214 7 C 2.580523 2.189036 2.894331 2.907521 3.174001 8 H 2.512795 2.470389 3.501675 3.073951 2.712922 9 C 3.061762 2.952599 2.182418 2.699433 3.842827 10 H 3.494468 3.761797 2.456751 2.827634 4.129891 11 H 3.396358 3.798429 1.102920 2.169332 4.297210 12 H 2.194600 1.103977 3.790937 3.397436 2.565292 13 C 2.903797 2.523573 1.490479 2.499045 3.999974 14 H 3.842090 3.283174 2.160636 3.397611 4.936798 15 H 3.508522 3.287040 2.125677 3.004583 4.546293 16 C 2.489189 1.488862 2.511128 2.871413 3.476207 17 H 3.403327 2.152224 3.322324 3.847323 4.325278 18 H 2.916290 2.105397 3.204190 3.384977 3.768357 19 C 3.647184 2.700604 3.816783 4.119092 4.291699 20 C 4.201733 3.681758 2.948124 3.881987 5.098151 21 O 4.486550 3.589208 3.856384 4.588655 5.309020 22 O 4.296169 3.163510 4.855116 5.034765 4.798115 23 O 5.187915 4.708767 3.487514 4.654965 6.142746 6 7 8 9 10 6 H 0.000000 7 C 3.644739 0.000000 8 H 3.601161 1.089846 0.000000 9 C 3.322735 1.415996 2.236248 0.000000 10 H 3.086949 2.234757 2.690825 1.094791 0.000000 11 H 2.504231 3.643329 4.262061 2.571807 2.474388 12 H 4.313206 2.558992 2.618870 3.667685 4.524705 13 C 3.477764 3.232550 4.050526 2.799291 3.484806 14 H 4.315143 3.451865 4.438716 2.801304 3.528900 15 H 3.848065 4.321915 5.068834 3.858411 4.415158 16 C 3.968219 2.925788 3.610725 3.194088 4.104058 17 H 4.945422 3.076116 3.884117 3.441637 4.481543 18 H 4.413647 3.963426 4.511929 4.269624 5.112689 19 C 4.996441 1.483042 2.257190 2.337386 3.333063 20 C 4.622720 2.328801 3.357000 1.490806 2.240624 21 O 5.462119 2.353729 3.346450 2.362850 3.314216 22 O 5.943990 2.500766 2.953862 3.546095 4.525843 23 O 5.324881 3.538000 4.551932 2.506590 2.942916 11 12 13 14 15 11 H 0.000000 12 H 4.873527 0.000000 13 C 2.202702 3.500843 0.000000 14 H 2.504966 4.132622 1.123456 0.000000 15 H 2.576662 4.243271 1.126651 1.790862 0.000000 16 C 3.502460 2.200291 1.522990 2.185340 2.172194 17 H 4.210306 2.448856 2.191037 2.316685 2.885120 18 H 4.159229 2.617466 2.157771 2.923947 2.245638 19 C 4.560934 2.700784 3.594495 3.501113 4.682860 20 C 3.166515 4.284100 2.931756 2.360871 3.959096 21 O 4.343694 3.844046 3.476721 2.949303 4.525268 22 O 5.683719 2.725755 4.438874 4.377291 5.445597 23 O 3.373584 5.376888 3.362426 2.486142 4.184458 16 17 18 19 20 16 C 0.000000 17 H 1.122867 0.000000 18 H 1.127807 1.811435 0.000000 19 C 3.006753 2.594530 4.037029 0.000000 20 C 3.400826 3.229349 4.495343 2.282873 0.000000 21 O 3.353680 2.784289 4.418923 1.411104 1.409547 22 O 3.508122 2.876331 4.350100 1.220705 3.407519 23 O 4.148868 3.931261 5.149810 3.407744 1.221040 21 22 23 21 O 0.000000 22 O 2.235062 0.000000 23 O 2.233256 4.433633 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 2.224854 0.897331 -0.542538 2 6 0 1.232837 1.328554 0.344763 3 6 0 1.483514 -1.332037 -0.074764 4 6 0 2.344889 -0.472373 -0.753440 5 1 0 2.759963 1.597723 -1.199047 6 1 0 2.972579 -0.849713 -1.574732 7 6 0 -0.286713 0.712673 -1.105595 8 1 0 0.142806 1.357640 -1.871947 9 6 0 -0.317575 -0.702692 -1.134459 10 1 0 -0.048676 -1.323534 -1.995167 11 1 0 1.442640 -2.401571 -0.340957 12 1 0 0.921642 2.385921 0.407204 13 6 0 1.026152 -0.996606 1.303581 14 1 0 0.044050 -1.493679 1.528409 15 1 0 1.762641 -1.443710 2.029546 16 6 0 0.930354 0.503778 1.546828 17 1 0 -0.075803 0.778801 1.962570 18 1 0 1.699273 0.781682 2.323668 19 6 0 -1.399580 1.163923 -0.235357 20 6 0 -1.451023 -1.118240 -0.259750 21 8 0 -2.111684 0.032396 0.216050 22 8 0 -1.790724 2.243961 0.177735 23 8 0 -1.891013 -2.188286 0.130570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151397 0.8860908 0.6802252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6739826470 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=895364. SCF Done: E(RAM1) = -0.471526281274E-01 A.U. after 20 cycles Convg = 0.5903D-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 0.005433115 -0.008089144 0.002832824 2 6 -0.005944730 0.000208222 -0.004155766 3 6 0.001275904 0.002857039 0.002856115 4 6 0.001098974 0.009851514 -0.002052763 5 1 -0.000021951 -0.002004547 0.001172149 6 1 -0.000999386 0.000306102 0.000894965 7 6 0.002558293 0.007371202 0.003518645 8 1 0.000798890 -0.001114173 -0.000985473 9 6 0.000101937 -0.009204792 -0.004659153 10 1 -0.003313257 -0.000085842 0.002829346 11 1 0.000539192 -0.000653760 -0.000634081 12 1 -0.002300822 0.000719987 -0.001259062 13 6 -0.000542975 -0.000979291 -0.000695148 14 1 -0.000069694 0.000026526 -0.000076927 15 1 -0.000564261 -0.000490132 -0.000719343 16 6 -0.001248019 0.000956329 0.000168390 17 1 0.000493038 0.001214712 -0.000622275 18 1 0.001572269 -0.001325728 0.000865093 19 6 0.001840803 0.002067947 0.001377012 20 6 -0.001607855 0.000116749 0.000416553 21 8 -0.001365844 -0.000602722 0.002094014 22 8 0.001221475 -0.000507431 -0.001174222 23 8 0.001044906 -0.000638765 -0.001990894 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851514 RMS 0.002780242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008429911 RMS 0.001222026 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 --- -0.07708 -0.00133 0.00364 0.00615 0.00844 Eigenvalues --- 0.00920 0.01175 0.01609 0.01654 0.01975 Eigenvalues --- 0.02116 0.02371 0.02568 0.02914 0.03085 Eigenvalues --- 0.03141 0.03325 0.03418 0.03606 0.03631 Eigenvalues --- 0.03780 0.03838 0.04156 0.04523 0.06144 Eigenvalues --- 0.06215 0.06820 0.06971 0.07190 0.07429 Eigenvalues --- 0.07894 0.08867 0.09892 0.10144 0.12059 Eigenvalues --- 0.12262 0.14331 0.15783 0.16827 0.20808 Eigenvalues --- 0.25801 0.26629 0.29107 0.29548 0.29743 Eigenvalues --- 0.30558 0.31902 0.32073 0.32190 0.32281 Eigenvalues --- 0.32546 0.33115 0.33306 0.36344 0.37054 Eigenvalues --- 0.37858 0.38808 0.41083 0.45808 0.47053 Eigenvalues --- 0.57210 1.18667 1.19452 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R7 D55 1 -0.58623 -0.50663 -0.23624 0.13464 0.12748 R2 D60 R13 D64 D74 1 -0.12573 -0.12536 0.11825 -0.11417 0.10426 RFO step: Lambda0=8.377817957D-05 Lambda=-3.98835402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10349090 RMS(Int)= 0.00948569 Iteration 2 RMS(Cart)= 0.00920543 RMS(Int)= 0.00247298 Iteration 3 RMS(Cart)= 0.00011009 RMS(Int)= 0.00247042 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00247042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64383 -0.00608 0.00000 -0.00557 -0.00488 2.63895 R2 2.62867 0.00843 0.00000 0.00661 0.00689 2.63556 R3 2.07689 0.00031 0.00000 0.00010 0.00010 2.07699 R4 4.13668 0.00062 0.00000 -0.02224 -0.02838 4.10830 R5 2.08621 -0.00092 0.00000 -0.00732 -0.00398 2.08223 R6 2.81354 0.00092 0.00000 0.00004 0.00002 2.81357 R7 2.63316 -0.00099 0.00000 0.00220 0.00178 2.63494 R8 4.12417 -0.00060 0.00000 -0.00808 -0.00718 4.11700 R9 2.08422 -0.00050 0.00000 -0.00043 -0.00043 2.08379 R10 2.81660 -0.00134 0.00000 -0.00229 -0.00084 2.81576 R11 2.07947 0.00001 0.00000 -0.00102 -0.00102 2.07845 R12 2.05951 0.00099 0.00000 0.00331 0.00331 2.06282 R13 2.67584 -0.00594 0.00000 0.00372 0.00175 2.67760 R14 4.83579 0.00054 0.00000 0.00050 0.00244 4.83823 R15 2.80254 0.00198 0.00000 0.00450 0.00527 2.80782 R16 2.06886 -0.00152 0.00000 -0.00249 -0.00249 2.06636 R17 2.81721 -0.00043 0.00000 -0.00387 -0.00458 2.81263 R18 2.12302 -0.00007 0.00000 0.00112 0.00112 2.12415 R19 2.12906 -0.00029 0.00000 -0.00057 -0.00057 2.12849 R20 2.87803 -0.00022 0.00000 -0.00532 -0.00351 2.87453 R21 2.12191 -0.00021 0.00000 0.00073 0.00073 2.12264 R22 2.13125 -0.00022 0.00000 -0.00158 -0.00158 2.12967 R23 2.66660 -0.00195 0.00000 -0.00234 -0.00195 2.66465 R24 2.30680 0.00048 0.00000 -0.00033 -0.00033 2.30646 R25 2.66366 -0.00093 0.00000 0.00036 -0.00019 2.66347 R26 2.30743 -0.00094 0.00000 -0.00056 -0.00056 2.30687 A1 2.04974 0.00035 0.00000 0.00619 0.00629 2.05603 A2 2.12663 -0.00223 0.00000 -0.00642 -0.00638 2.12025 A3 2.08854 0.00191 0.00000 0.00220 0.00163 2.09017 A4 1.55608 0.00087 0.00000 0.04991 0.04826 1.60434 A5 2.13053 -0.00105 0.00000 -0.01837 -0.01789 2.11264 A6 2.07757 0.00025 0.00000 0.00405 0.00530 2.08287 A7 1.81115 -0.00155 0.00000 -0.04207 -0.04537 1.76578 A8 2.01268 0.00089 0.00000 0.00483 0.00364 2.01632 A9 1.66670 -0.00045 0.00000 -0.04229 -0.04315 1.62355 A10 2.09859 -0.00055 0.00000 0.00758 0.00739 2.10598 A11 2.09586 0.00008 0.00000 -0.00171 -0.00114 2.09472 A12 1.70305 0.00084 0.00000 0.00094 0.00427 1.70732 A13 1.70207 -0.00092 0.00000 0.03291 0.02957 1.73164 A14 2.01536 0.00068 0.00000 -0.00174 -0.00182 2.01353 A15 2.07179 -0.00162 0.00000 -0.00371 -0.00474 2.06705 A16 2.09443 0.00089 0.00000 -0.00213 -0.00193 2.09250 A17 2.09969 0.00073 0.00000 0.00675 0.00724 2.10693 A18 1.59661 0.00002 0.00000 -0.03669 -0.03563 1.56099 A19 1.88584 -0.00001 0.00000 0.00704 0.00206 1.88790 A20 1.61732 0.00041 0.00000 0.10063 0.10306 1.72038 A21 2.19665 0.00004 0.00000 -0.00298 -0.00097 2.19568 A22 1.41278 -0.00031 0.00000 -0.10399 -0.09961 1.31317 A23 2.12738 -0.00032 0.00000 -0.01866 -0.01989 2.10748 A24 2.31301 -0.00013 0.00000 0.03067 0.01529 2.32830 A25 1.87522 0.00009 0.00000 -0.00466 -0.00691 1.86831 A26 1.37809 0.00083 0.00000 0.15552 0.15730 1.53539 A27 1.83419 0.00220 0.00000 0.03343 0.02255 1.85674 A28 1.58631 -0.00143 0.00000 -0.01271 -0.00690 1.57940 A29 1.83607 -0.00117 0.00000 -0.07662 -0.07339 1.76267 A30 2.18647 0.00028 0.00000 0.00273 0.00281 2.18928 A31 1.85795 0.00005 0.00000 0.00311 0.00552 1.86348 A32 2.08283 -0.00008 0.00000 0.02461 0.02157 2.10440 A33 1.93236 -0.00038 0.00000 -0.00732 -0.00750 1.92487 A34 1.88176 -0.00027 0.00000 -0.00451 -0.00446 1.87731 A35 1.97003 0.00068 0.00000 0.00989 0.01015 1.98018 A36 1.84099 0.00038 0.00000 0.00787 0.00789 1.84888 A37 1.92723 -0.00048 0.00000 -0.00278 -0.00410 1.92313 A38 1.90621 0.00007 0.00000 -0.00330 -0.00206 1.90414 A39 1.98669 0.00032 0.00000 -0.00341 -0.00524 1.98145 A40 1.92335 0.00022 0.00000 -0.00050 0.00029 1.92364 A41 1.85574 -0.00007 0.00000 0.01051 0.01083 1.86657 A42 1.93563 -0.00094 0.00000 -0.00510 -0.00598 1.92965 A43 1.88586 0.00073 0.00000 0.00645 0.00841 1.89428 A44 1.87081 -0.00025 0.00000 -0.00740 -0.00768 1.86314 A45 1.89907 0.00044 0.00000 0.00254 0.00342 1.90249 A46 2.35778 -0.00015 0.00000 -0.00155 -0.00207 2.35572 A47 2.02586 -0.00029 0.00000 -0.00038 -0.00095 2.02491 A48 1.90378 0.00124 0.00000 0.00134 -0.00002 1.90376 A49 2.35434 -0.00051 0.00000 -0.00090 -0.00025 2.35409 A50 2.02481 -0.00071 0.00000 -0.00013 0.00047 2.02528 A51 1.88606 -0.00176 0.00000 0.00067 -0.00002 1.88604 D1 -1.21296 0.00097 0.00000 0.00312 0.00831 -1.20466 D2 -2.90616 0.00019 0.00000 -0.04344 -0.04012 -2.94628 D3 0.62513 -0.00029 0.00000 -0.01626 -0.01534 0.60979 D4 1.72358 0.00133 0.00000 0.01436 0.01727 1.74085 D5 0.03038 0.00055 0.00000 -0.03220 -0.03115 -0.00077 D6 -2.72152 0.00007 0.00000 -0.00502 -0.00637 -2.72789 D7 -0.00322 -0.00003 0.00000 0.01064 0.01076 0.00753 D8 2.94041 0.00005 0.00000 0.01654 0.01484 2.95525 D9 -2.94442 0.00012 0.00000 0.00073 0.00294 -2.94148 D10 -0.00079 0.00020 0.00000 0.00663 0.00703 0.00623 D11 -0.99695 -0.00019 0.00000 -0.16937 -0.16941 -1.16636 D12 1.24863 -0.00015 0.00000 -0.18663 -0.18497 1.06367 D13 -3.12663 0.00010 0.00000 -0.15405 -0.15225 3.00431 D14 -3.08693 -0.00050 0.00000 -0.18207 -0.18118 3.01508 D15 -0.84134 -0.00045 0.00000 -0.19933 -0.19674 -1.03808 D16 1.06658 -0.00020 0.00000 -0.16674 -0.16402 0.90256 D17 -0.63130 -0.00021 0.00000 0.00947 0.00919 -0.62211 D18 -2.81849 0.00062 0.00000 0.01927 0.02087 -2.79763 D19 1.44285 0.00083 0.00000 0.02246 0.02380 1.46665 D20 1.05851 -0.00002 0.00000 0.04517 0.04097 1.09948 D21 -1.12869 0.00081 0.00000 0.05497 0.05265 -1.07604 D22 3.13265 0.00102 0.00000 0.05816 0.05558 -3.09495 D23 2.87443 -0.00025 0.00000 0.03995 0.03739 2.91182 D24 0.68723 0.00059 0.00000 0.04976 0.04907 0.73630 D25 -1.33461 0.00080 0.00000 0.05295 0.05200 -1.28261 D26 1.18623 -0.00123 0.00000 0.01815 0.01342 1.19965 D27 -1.75678 -0.00133 0.00000 0.01327 0.01038 -1.74640 D28 2.96801 -0.00065 0.00000 -0.00513 -0.00665 2.96136 D29 0.02500 -0.00075 0.00000 -0.01001 -0.00969 0.01531 D30 -0.59378 0.00011 0.00000 0.00571 0.00520 -0.58858 D31 2.74639 0.00001 0.00000 0.00083 0.00217 2.74855 D32 -0.83486 -0.00065 0.00000 -0.17936 -0.17893 -1.01379 D33 1.38243 -0.00037 0.00000 -0.17346 -0.17328 1.20914 D34 -2.79247 -0.00112 0.00000 -0.16551 -0.16411 -2.95658 D35 -2.95627 -0.00016 0.00000 -0.17823 -0.17841 -3.13468 D36 -0.73898 0.00013 0.00000 -0.17233 -0.17276 -0.91174 D37 1.36931 -0.00063 0.00000 -0.16438 -0.16359 1.20572 D38 1.28355 -0.00084 0.00000 -0.18378 -0.18426 1.09929 D39 -2.78235 -0.00056 0.00000 -0.17788 -0.17861 -2.96096 D40 -0.67406 -0.00131 0.00000 -0.16993 -0.16944 -0.84350 D41 2.70527 -0.00029 0.00000 -0.01267 -0.01350 2.69177 D42 -1.57225 -0.00020 0.00000 -0.00971 -0.01056 -1.58280 D43 0.53471 0.00012 0.00000 -0.01075 -0.00986 0.52485 D44 0.94524 0.00079 0.00000 0.01746 0.01966 0.96490 D45 2.95090 0.00088 0.00000 0.02042 0.02261 2.97351 D46 -1.22532 0.00120 0.00000 0.01938 0.02331 -1.20202 D47 -0.83736 0.00015 0.00000 -0.00016 -0.00011 -0.83747 D48 1.16830 0.00025 0.00000 0.00280 0.00283 1.17113 D49 -3.00792 0.00057 0.00000 0.00176 0.00353 -3.00439 D50 -0.22853 0.00078 0.00000 0.20258 0.20307 -0.02546 D51 -2.01134 0.00080 0.00000 0.19177 0.19304 -1.81830 D52 1.71350 0.00042 0.00000 0.13225 0.13254 1.84604 D53 1.61468 0.00082 0.00000 0.15747 0.15656 1.77124 D54 -0.16813 0.00084 0.00000 0.14667 0.14653 -0.02160 D55 -2.72648 0.00047 0.00000 0.08715 0.08603 -2.64044 D56 -0.36703 0.00149 0.00000 0.31251 0.31504 -0.05199 D57 -2.14984 0.00151 0.00000 0.30170 0.30501 -1.84483 D58 1.57500 0.00114 0.00000 0.24218 0.24452 1.81951 D59 -1.95360 0.00030 0.00000 0.08959 0.08947 -1.86413 D60 2.54677 0.00031 0.00000 0.07879 0.07944 2.62622 D61 -0.01157 -0.00006 0.00000 0.01927 0.01895 0.00737 D62 -1.94879 0.00038 0.00000 -0.03675 -0.03472 -1.98350 D63 1.15686 0.00051 0.00000 -0.01383 -0.01273 1.14413 D64 2.70416 0.00013 0.00000 -0.05487 -0.05348 2.65068 D65 -0.47338 0.00025 0.00000 -0.03195 -0.03149 -0.50487 D66 -0.03131 0.00054 0.00000 0.00527 0.00413 -0.02719 D67 3.07433 0.00066 0.00000 0.02819 0.02611 3.10044 D68 -2.32367 0.00046 0.00000 -0.06519 -0.06137 -2.38503 D69 0.78198 0.00058 0.00000 -0.04227 -0.03938 0.74260 D70 1.99167 0.00158 0.00000 -0.03155 -0.03932 1.95235 D71 -1.12368 0.00071 0.00000 -0.04727 -0.05361 -1.17729 D72 0.05095 -0.00041 0.00000 -0.03788 -0.03620 0.01475 D73 -3.06440 -0.00128 0.00000 -0.05360 -0.05049 -3.11489 D74 -2.54875 -0.00090 0.00000 -0.08502 -0.08601 -2.63476 D75 0.61909 -0.00176 0.00000 -0.10075 -0.10031 0.51878 D76 0.05910 -0.00014 0.00000 0.00345 0.00314 0.06223 D77 2.23975 -0.00035 0.00000 -0.00397 -0.00524 2.23451 D78 -1.99778 -0.00074 0.00000 -0.01195 -0.01290 -2.01068 D79 -2.11427 0.00023 0.00000 0.00788 0.00865 -2.10563 D80 0.06638 0.00002 0.00000 0.00046 0.00027 0.06665 D81 2.11204 -0.00037 0.00000 -0.00752 -0.00739 2.10464 D82 2.15205 0.00000 0.00000 0.00186 0.00264 2.15469 D83 -1.95048 -0.00021 0.00000 -0.00556 -0.00574 -1.95622 D84 0.09518 -0.00060 0.00000 -0.01354 -0.01340 0.08178 D85 0.06337 -0.00089 0.00000 -0.02918 -0.02691 0.03646 D86 -3.04997 -0.00099 0.00000 -0.04715 -0.04417 -3.09414 D87 -0.07082 0.00082 0.00000 0.04140 0.03897 -0.03185 D88 3.05008 0.00150 0.00000 0.05378 0.05024 3.10032 Item Value Threshold Converged? Maximum Force 0.008430 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.467081 0.001800 NO RMS Displacement 0.108377 0.001200 NO Predicted change in Energy=-3.740957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525133 -0.539273 -0.513844 2 6 0 -1.634616 -1.196120 0.338017 3 6 0 -1.581711 1.512817 0.286211 4 6 0 -2.497701 0.854993 -0.533818 5 1 0 -3.096213 -1.084672 -1.278319 6 1 0 -3.051712 1.403069 -1.309961 7 6 0 0.073943 -0.592658 -0.863244 8 1 0 -0.288145 -1.224612 -1.676330 9 6 0 0.127877 0.823192 -0.874871 10 1 0 -0.170057 1.462154 -1.710720 11 1 0 -1.408327 2.596546 0.179421 12 1 0 -1.479318 -2.284730 0.267821 13 6 0 -1.218728 0.935781 1.611158 14 1 0 -0.194395 1.281193 1.919254 15 1 0 -1.930645 1.360817 2.373509 16 6 0 -1.294766 -0.582917 1.651499 17 1 0 -0.335939 -1.015582 2.045391 18 1 0 -2.106772 -0.881885 2.373531 19 6 0 1.156438 -1.062367 0.039683 20 6 0 1.253414 1.217382 0.015665 21 8 0 1.864653 0.055094 0.527544 22 8 0 1.535376 -2.152045 0.438050 23 8 0 1.727662 2.279625 0.385721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396472 0.000000 3 C 2.396081 2.709948 0.000000 4 C 1.394679 2.389994 1.394352 0.000000 5 H 1.099097 2.182024 3.389457 2.162128 0.000000 6 H 2.164204 3.388181 2.172720 1.099870 2.488340 7 C 2.622999 2.174021 2.914697 2.969438 3.234849 8 H 2.612504 2.423095 3.608102 3.242256 2.839584 9 C 3.004183 2.941955 2.178620 2.647827 3.767953 10 H 3.314303 3.661785 2.446031 2.677997 3.903291 11 H 3.400181 3.802719 1.102694 2.174500 4.304106 12 H 2.179758 1.101870 3.798971 3.396702 2.538707 13 C 2.897949 2.517707 1.490037 2.498644 3.994528 14 H 3.829674 3.272862 2.155255 3.391818 4.923651 15 H 3.507216 3.281583 2.121714 3.004989 4.546956 16 C 2.490866 1.488875 2.517627 2.879278 3.475744 17 H 3.401341 2.152738 3.322569 3.850270 4.320987 18 H 2.937574 2.113053 3.219812 3.409141 3.788947 19 C 3.759519 2.810138 3.766936 4.166281 4.452265 20 C 4.200432 3.777514 2.863287 3.808427 5.088526 21 O 4.550602 3.721067 3.749749 4.560313 5.400962 22 O 4.471562 3.312499 4.813574 5.123720 5.053397 23 O 5.180894 4.836113 3.398506 4.552891 6.112061 6 7 8 9 10 6 H 0.000000 7 C 3.735264 0.000000 8 H 3.830957 1.091597 0.000000 9 C 3.261188 1.416924 2.238060 0.000000 10 H 2.909989 2.236068 2.689579 1.093471 0.000000 11 H 2.518603 3.668146 4.393162 2.572205 2.528397 12 H 4.308326 2.560280 2.514452 3.680761 4.434853 13 C 3.480105 3.182732 4.042383 2.829552 3.523017 14 H 4.313577 3.365356 4.383615 2.849695 3.634563 15 H 3.850523 4.279136 5.077740 3.883108 4.448692 16 C 3.975078 2.863108 3.535464 3.222359 4.092896 17 H 4.948099 2.967664 3.727894 3.481975 4.502784 18 H 4.436444 3.913551 4.452667 4.295703 5.091806 19 C 5.060478 1.485833 2.248966 2.334455 3.346147 20 C 4.508423 2.332354 3.347027 1.488380 2.250909 21 O 5.418866 2.358075 3.336054 2.360748 3.336119 22 O 6.061003 2.502167 2.942102 3.543565 4.537416 23 O 5.146465 3.541851 4.538195 2.503917 2.943579 11 12 13 14 15 11 H 0.000000 12 H 4.882592 0.000000 13 C 2.200899 3.499164 0.000000 14 H 2.496157 4.134497 1.124051 0.000000 15 H 2.571743 4.234103 1.126349 1.796456 0.000000 16 C 3.505551 2.201088 1.521135 2.181150 2.168811 17 H 4.204679 2.465321 2.185336 2.304588 2.880629 18 H 4.171501 2.606853 2.161885 2.922749 2.249608 19 C 4.470480 2.914349 3.479014 3.293906 4.566032 20 C 3.002295 4.449291 2.955737 2.392462 3.964623 21 O 4.158433 4.089545 3.384828 2.771255 4.417781 22 O 5.592977 3.022410 4.300691 4.119855 5.300897 23 O 3.158706 5.579602 3.462488 2.653845 4.263651 16 17 18 19 20 16 C 0.000000 17 H 1.123254 0.000000 18 H 1.126972 1.805935 0.000000 19 C 2.972579 2.500449 4.015964 0.000000 20 C 3.522818 3.410566 4.610565 2.281937 0.000000 21 O 3.413541 2.879724 4.478595 1.410070 1.409448 22 O 3.456057 2.716048 4.315627 1.220528 3.407484 23 O 4.351024 4.227452 5.352515 3.408071 1.220743 21 22 23 21 O 0.000000 22 O 2.233360 0.000000 23 O 2.233253 4.436149 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 2.309022 0.669549 -0.672431 2 6 0 1.385632 1.330949 0.139994 3 6 0 1.358375 -1.378837 0.128562 4 6 0 2.294574 -0.725055 -0.671636 5 1 0 2.899702 1.208551 -1.426479 6 1 0 2.878237 -1.279690 -1.420924 7 6 0 -0.277754 0.693343 -1.106189 8 1 0 0.104860 1.316196 -1.916895 9 6 0 -0.318769 -0.722961 -1.097571 10 1 0 0.011696 -1.371768 -1.913367 11 1 0 1.198123 -2.465638 0.033074 12 1 0 1.223073 2.416867 0.047943 13 6 0 0.947616 -0.785106 1.432008 14 1 0 -0.083058 -1.135334 1.712260 15 1 0 1.638217 -1.191821 2.223408 16 6 0 1.008884 0.734673 1.451201 17 1 0 0.034025 1.164317 1.807229 18 1 0 1.794423 1.052168 2.194297 19 6 0 -1.393013 1.166622 -0.246012 20 6 0 -1.469009 -1.114034 -0.237756 21 8 0 -2.106742 0.050157 0.236060 22 8 0 -1.794261 2.258655 0.122976 23 8 0 -1.945578 -2.174900 0.133268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182136 0.8783864 0.6748542 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.2445505061 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=895364. SCF Done: E(RAM1) = -0.498493918362E-01 A.U. after 16 cycles Convg = 0.3345D-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 0.003024504 -0.002292315 0.000569852 2 6 -0.002218463 0.000275606 -0.001826534 3 6 0.000630124 0.000413396 0.000507317 4 6 0.001435202 0.003630670 -0.001106846 5 1 -0.000376755 -0.001420952 0.000954230 6 1 -0.000672736 0.000695022 0.000821481 7 6 -0.000061435 0.006372492 0.000759655 8 1 0.000148459 -0.000289397 -0.000427328 9 6 -0.000954676 -0.007554000 -0.000475080 10 1 -0.000569171 0.000096948 0.001566877 11 1 0.000121446 -0.000431685 -0.000897157 12 1 -0.000367048 -0.000187775 -0.000859893 13 6 0.000109191 0.000529051 0.000072922 14 1 0.000062615 -0.000023647 -0.000076556 15 1 -0.000251911 -0.000030473 -0.000294260 16 6 -0.000765380 0.000256275 0.000153403 17 1 0.000446500 0.000618571 -0.000326685 18 1 0.000727001 -0.000936471 0.000376491 19 6 0.000504003 0.001028505 0.000552330 20 6 -0.000956767 -0.000041788 -0.000122455 21 8 -0.000914491 -0.000060887 0.001478595 22 8 0.000535177 -0.000356791 -0.000572921 23 8 0.000364610 -0.000290355 -0.000827437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007554000 RMS 0.001522799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005557831 RMS 0.000727468 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 9 11 19 20 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 --- -0.07870 0.00114 0.00361 0.00605 0.00851 Eigenvalues --- 0.00952 0.01201 0.01613 0.01757 0.01996 Eigenvalues --- 0.02131 0.02412 0.02580 0.02919 0.03098 Eigenvalues --- 0.03143 0.03329 0.03454 0.03614 0.03656 Eigenvalues --- 0.03796 0.03887 0.04130 0.04564 0.06216 Eigenvalues --- 0.06285 0.06851 0.07078 0.07196 0.07436 Eigenvalues --- 0.07919 0.08889 0.09919 0.10179 0.12105 Eigenvalues --- 0.12335 0.14349 0.15890 0.16827 0.20958 Eigenvalues --- 0.25929 0.26689 0.29150 0.29557 0.29787 Eigenvalues --- 0.30552 0.31903 0.32074 0.32191 0.32281 Eigenvalues --- 0.32555 0.33120 0.33341 0.36383 0.37059 Eigenvalues --- 0.37864 0.38783 0.41104 0.45855 0.47109 Eigenvalues --- 0.57276 1.18669 1.19459 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R7 D55 1 -0.58694 -0.50359 -0.23774 0.12924 0.12782 D60 R2 R13 D64 D74 1 -0.12630 -0.12253 0.11790 -0.11076 0.10741 RFO step: Lambda0=1.143890520D-06 Lambda=-1.03073743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02214779 RMS(Int)= 0.00039713 Iteration 2 RMS(Cart)= 0.00049488 RMS(Int)= 0.00011277 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63895 -0.00271 0.00000 -0.00679 -0.00680 2.63215 R2 2.63556 0.00309 0.00000 0.01055 0.01056 2.64612 R3 2.07699 0.00024 0.00000 0.00048 0.00048 2.07747 R4 4.10830 -0.00069 0.00000 -0.01499 -0.01517 4.09313 R5 2.08223 0.00014 0.00000 0.00074 0.00080 2.08303 R6 2.81357 0.00053 0.00000 0.00173 0.00172 2.81529 R7 2.63494 -0.00112 0.00000 -0.00303 -0.00301 2.63193 R8 4.11700 -0.00145 0.00000 0.00108 0.00112 4.11812 R9 2.08379 -0.00032 0.00000 -0.00086 -0.00086 2.08293 R10 2.81576 -0.00042 0.00000 -0.00067 -0.00062 2.81515 R11 2.07845 0.00011 0.00000 -0.00084 -0.00084 2.07762 R12 2.06282 0.00044 0.00000 0.00206 0.00206 2.06488 R13 2.67760 -0.00556 0.00000 -0.01375 -0.01381 2.66379 R14 4.83823 0.00007 0.00000 -0.00772 -0.00766 4.83057 R15 2.80782 0.00079 0.00000 0.00435 0.00434 2.81216 R16 2.06636 -0.00099 0.00000 -0.00174 -0.00174 2.06462 R17 2.81263 -0.00055 0.00000 -0.00110 -0.00107 2.81156 R18 2.12415 0.00003 0.00000 -0.00002 -0.00002 2.12413 R19 2.12849 -0.00005 0.00000 -0.00033 -0.00033 2.12816 R20 2.87453 0.00041 0.00000 0.00133 0.00140 2.87593 R21 2.12264 0.00003 0.00000 0.00097 0.00097 2.12361 R22 2.12967 -0.00003 0.00000 -0.00124 -0.00124 2.12842 R23 2.66465 -0.00093 0.00000 -0.00071 -0.00074 2.66391 R24 2.30646 0.00030 0.00000 0.00009 0.00009 2.30656 R25 2.66347 -0.00062 0.00000 0.00122 0.00121 2.66468 R26 2.30687 -0.00036 0.00000 -0.00039 -0.00039 2.30648 A1 2.05603 0.00025 0.00000 0.00329 0.00320 2.05923 A2 2.12025 -0.00151 0.00000 -0.00898 -0.00917 2.11109 A3 2.09017 0.00127 0.00000 0.01090 0.01077 2.10094 A4 1.60434 0.00028 0.00000 0.01240 0.01247 1.61681 A5 2.11264 -0.00062 0.00000 -0.01091 -0.01098 2.10166 A6 2.08287 0.00023 0.00000 0.00572 0.00573 2.08860 A7 1.76578 -0.00099 0.00000 -0.01597 -0.01611 1.74967 A8 2.01632 0.00051 0.00000 0.00492 0.00501 2.02133 A9 1.62355 -0.00005 0.00000 -0.00504 -0.00494 1.61862 A10 2.10598 -0.00061 0.00000 -0.00566 -0.00568 2.10031 A11 2.09472 0.00051 0.00000 -0.00230 -0.00237 2.09235 A12 1.70732 0.00052 0.00000 -0.00065 -0.00067 1.70665 A13 1.73164 -0.00089 0.00000 0.00426 0.00413 1.73577 A14 2.01353 0.00025 0.00000 0.00843 0.00852 2.02205 A15 2.06705 -0.00077 0.00000 -0.00535 -0.00541 2.06165 A16 2.09250 0.00091 0.00000 0.00824 0.00808 2.10059 A17 2.10693 -0.00013 0.00000 0.00212 0.00197 2.10890 A18 1.56099 0.00019 0.00000 0.00113 0.00112 1.56210 A19 1.88790 0.00022 0.00000 -0.00714 -0.00721 1.88069 A20 1.72038 -0.00043 0.00000 0.01409 0.01424 1.73462 A21 2.19568 -0.00026 0.00000 0.00249 0.00261 2.19829 A22 1.31317 -0.00001 0.00000 -0.01017 -0.01008 1.30309 A23 2.10748 -0.00003 0.00000 -0.00598 -0.00594 2.10154 A24 2.32830 0.00024 0.00000 -0.00569 -0.00599 2.32232 A25 1.86831 0.00027 0.00000 -0.00036 -0.00054 1.86776 A26 1.53539 -0.00022 0.00000 0.02242 0.02263 1.55802 A27 1.85674 0.00138 0.00000 0.01234 0.01220 1.86894 A28 1.57940 -0.00058 0.00000 -0.01145 -0.01151 1.56789 A29 1.76267 -0.00108 0.00000 -0.01457 -0.01448 1.74820 A30 2.18928 -0.00009 0.00000 0.01022 0.01039 2.19967 A31 1.86348 0.00050 0.00000 0.00393 0.00380 1.86728 A32 2.10440 -0.00030 0.00000 -0.00737 -0.00752 2.09688 A33 1.92487 -0.00005 0.00000 -0.00121 -0.00115 1.92372 A34 1.87731 -0.00007 0.00000 -0.00234 -0.00226 1.87505 A35 1.98018 -0.00008 0.00000 0.00141 0.00116 1.98134 A36 1.84888 0.00011 0.00000 0.00435 0.00431 1.85319 A37 1.92313 -0.00015 0.00000 -0.00321 -0.00314 1.91998 A38 1.90414 0.00026 0.00000 0.00130 0.00139 1.90553 A39 1.98145 -0.00006 0.00000 -0.00034 -0.00069 1.98077 A40 1.92364 0.00016 0.00000 0.00214 0.00224 1.92588 A41 1.86657 -0.00007 0.00000 0.00448 0.00452 1.87109 A42 1.92965 -0.00043 0.00000 -0.00909 -0.00902 1.92063 A43 1.89428 0.00057 0.00000 0.01058 0.01070 1.90497 A44 1.86314 -0.00014 0.00000 -0.00758 -0.00760 1.85554 A45 1.90249 0.00014 0.00000 0.00092 0.00052 1.90301 A46 2.35572 -0.00016 0.00000 -0.00237 -0.00220 2.35352 A47 2.02491 0.00003 0.00000 0.00159 0.00175 2.02666 A48 1.90376 0.00050 0.00000 -0.00004 -0.00043 1.90333 A49 2.35409 -0.00032 0.00000 -0.00032 -0.00022 2.35387 A50 2.02528 -0.00018 0.00000 0.00056 0.00066 2.02594 A51 1.88604 -0.00138 0.00000 -0.00231 -0.00287 1.88317 D1 -1.20466 0.00086 0.00000 0.00282 0.00288 -1.20177 D2 -2.94628 0.00036 0.00000 -0.00697 -0.00689 -2.95318 D3 0.60979 -0.00009 0.00000 -0.00742 -0.00745 0.60234 D4 1.74085 0.00109 0.00000 0.03428 0.03421 1.77507 D5 -0.00077 0.00059 0.00000 0.02449 0.02444 0.02366 D6 -2.72789 0.00014 0.00000 0.02404 0.02389 -2.70400 D7 0.00753 -0.00008 0.00000 -0.00431 -0.00430 0.00323 D8 2.95525 -0.00006 0.00000 0.02464 0.02476 2.98000 D9 -2.94148 0.00001 0.00000 -0.03292 -0.03312 -2.97460 D10 0.00623 0.00004 0.00000 -0.00396 -0.00407 0.00217 D11 -1.16636 0.00003 0.00000 -0.02145 -0.02144 -1.18780 D12 1.06367 -0.00012 0.00000 -0.02002 -0.01991 1.04376 D13 3.00431 0.00007 0.00000 -0.01669 -0.01680 2.98751 D14 3.01508 -0.00012 0.00000 -0.02795 -0.02783 2.98724 D15 -1.03808 -0.00027 0.00000 -0.02653 -0.02630 -1.06438 D16 0.90256 -0.00008 0.00000 -0.02320 -0.02319 0.87937 D17 -0.62211 0.00003 0.00000 0.03233 0.03231 -0.58980 D18 -2.79763 0.00052 0.00000 0.04293 0.04299 -2.75464 D19 1.46665 0.00065 0.00000 0.04831 0.04832 1.51497 D20 1.09948 -0.00017 0.00000 0.03907 0.03895 1.13843 D21 -1.07604 0.00033 0.00000 0.04967 0.04963 -1.02641 D22 -3.09495 0.00045 0.00000 0.05504 0.05497 -3.03998 D23 2.91182 -0.00014 0.00000 0.03559 0.03550 2.94732 D24 0.73630 0.00036 0.00000 0.04619 0.04618 0.78249 D25 -1.28261 0.00048 0.00000 0.05157 0.05151 -1.23109 D26 1.19965 -0.00099 0.00000 -0.00622 -0.00629 1.19336 D27 -1.74640 -0.00114 0.00000 -0.03612 -0.03619 -1.78259 D28 2.96136 -0.00051 0.00000 -0.01103 -0.01100 2.95035 D29 0.01531 -0.00065 0.00000 -0.04093 -0.04091 -0.02560 D30 -0.58858 -0.00001 0.00000 -0.00775 -0.00772 -0.59630 D31 2.74855 -0.00015 0.00000 -0.03765 -0.03762 2.71093 D32 -1.01379 -0.00020 0.00000 -0.01776 -0.01790 -1.03169 D33 1.20914 -0.00019 0.00000 -0.00825 -0.00830 1.20084 D34 -2.95658 -0.00076 0.00000 -0.02034 -0.02020 -2.97678 D35 -3.13468 0.00035 0.00000 -0.01093 -0.01108 3.13743 D36 -0.91174 0.00037 0.00000 -0.00141 -0.00148 -0.91322 D37 1.20572 -0.00021 0.00000 -0.01351 -0.01338 1.19235 D38 1.09929 0.00017 0.00000 -0.02055 -0.02077 1.07851 D39 -2.96096 0.00018 0.00000 -0.01103 -0.01117 -2.97213 D40 -0.84350 -0.00039 0.00000 -0.02313 -0.02307 -0.86657 D41 2.69177 -0.00021 0.00000 0.02888 0.02887 2.72065 D42 -1.58280 -0.00014 0.00000 0.03211 0.03214 -1.55067 D43 0.52485 0.00009 0.00000 0.03300 0.03304 0.55790 D44 0.96490 0.00027 0.00000 0.03282 0.03280 0.99770 D45 2.97351 0.00033 0.00000 0.03605 0.03607 3.00958 D46 -1.20202 0.00057 0.00000 0.03694 0.03697 -1.16505 D47 -0.83747 0.00007 0.00000 0.02898 0.02896 -0.80852 D48 1.17113 0.00014 0.00000 0.03220 0.03222 1.20336 D49 -3.00439 0.00037 0.00000 0.03310 0.03312 -2.97127 D50 -0.02546 0.00019 0.00000 0.01957 0.01963 -0.00582 D51 -1.81830 -0.00011 0.00000 0.02004 0.02010 -1.79820 D52 1.84604 -0.00026 0.00000 0.00987 0.00994 1.85598 D53 1.77124 0.00049 0.00000 0.01650 0.01654 1.78778 D54 -0.02160 0.00019 0.00000 0.01697 0.01700 -0.00459 D55 -2.64044 0.00004 0.00000 0.00680 0.00684 -2.63360 D56 -0.05199 0.00057 0.00000 0.03646 0.03638 -0.01561 D57 -1.84483 0.00027 0.00000 0.03693 0.03685 -1.80798 D58 1.81951 0.00012 0.00000 0.02676 0.02668 1.84619 D59 -1.86413 0.00047 0.00000 0.00673 0.00675 -1.85737 D60 2.62622 0.00018 0.00000 0.00720 0.00722 2.63344 D61 0.00737 0.00003 0.00000 -0.00297 -0.00295 0.00443 D62 -1.98350 0.00020 0.00000 0.03758 0.03765 -1.94585 D63 1.14413 0.00018 0.00000 0.05162 0.05165 1.19578 D64 2.65068 0.00024 0.00000 0.02885 0.02894 2.67962 D65 -0.50487 0.00023 0.00000 0.04290 0.04294 -0.46193 D66 -0.02719 0.00035 0.00000 0.03525 0.03527 0.00808 D67 3.10044 0.00033 0.00000 0.04930 0.04927 -3.13347 D68 -2.38503 0.00010 0.00000 0.03253 0.03261 -2.35242 D69 0.74260 0.00009 0.00000 0.04658 0.04661 0.78921 D70 1.95235 0.00084 0.00000 -0.02132 -0.02155 1.93081 D71 -1.17729 0.00063 0.00000 -0.04297 -0.04315 -1.22044 D72 0.01475 -0.00040 0.00000 -0.03030 -0.03032 -0.01557 D73 -3.11489 -0.00061 0.00000 -0.05194 -0.05193 3.11637 D74 -2.63476 -0.00060 0.00000 -0.04599 -0.04596 -2.68072 D75 0.51878 -0.00081 0.00000 -0.06764 -0.06757 0.45122 D76 0.06223 -0.00005 0.00000 -0.04156 -0.04157 0.02067 D77 2.23451 -0.00023 0.00000 -0.04611 -0.04615 2.18835 D78 -2.01068 -0.00031 0.00000 -0.05417 -0.05419 -2.06487 D79 -2.10563 0.00019 0.00000 -0.03852 -0.03848 -2.14411 D80 0.06665 0.00001 0.00000 -0.04307 -0.04307 0.02358 D81 2.10464 -0.00007 0.00000 -0.05113 -0.05111 2.05354 D82 2.15469 0.00000 0.00000 -0.04270 -0.04271 2.11198 D83 -1.95622 -0.00018 0.00000 -0.04726 -0.04729 -2.00352 D84 0.08178 -0.00027 0.00000 -0.05532 -0.05533 0.02645 D85 0.03646 -0.00064 0.00000 -0.05438 -0.05429 -0.01783 D86 -3.09414 -0.00062 0.00000 -0.06541 -0.06531 3.12373 D87 -0.03185 0.00064 0.00000 0.05255 0.05245 0.02060 D88 3.10032 0.00081 0.00000 0.06961 0.06950 -3.11337 Item Value Threshold Converged? Maximum Force 0.005558 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.092909 0.001800 NO RMS Displacement 0.022162 0.001200 NO Predicted change in Energy=-5.723634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527776 -0.525812 -0.520125 2 6 0 -1.642813 -1.189874 0.326022 3 6 0 -1.574926 1.519353 0.285163 4 6 0 -2.493459 0.873907 -0.539137 5 1 0 -3.121655 -1.077451 -1.262808 6 1 0 -3.061881 1.433382 -1.295857 7 6 0 0.078552 -0.605369 -0.851594 8 1 0 -0.270418 -1.248251 -1.663315 9 6 0 0.126096 0.803272 -0.873597 10 1 0 -0.175421 1.443566 -1.705929 11 1 0 -1.388416 2.599792 0.172028 12 1 0 -1.508280 -2.281110 0.247565 13 6 0 -1.230175 0.936001 1.611845 14 1 0 -0.215670 1.291157 1.940639 15 1 0 -1.964152 1.345446 2.361449 16 6 0 -1.283543 -0.584694 1.639091 17 1 0 -0.304677 -0.997947 2.005002 18 1 0 -2.063430 -0.913718 2.382127 19 6 0 1.162586 -1.063491 0.059188 20 6 0 1.243395 1.214475 0.018671 21 8 0 1.834710 0.062394 0.576710 22 8 0 1.570645 -2.151537 0.432626 23 8 0 1.735892 2.282310 0.345602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392875 0.000000 3 C 2.395645 2.710385 0.000000 4 C 1.400269 2.394011 1.392758 0.000000 5 H 1.099352 2.173474 3.395876 2.173966 0.000000 6 H 2.173814 3.394954 2.172107 1.099428 2.511762 7 C 2.628525 2.165992 2.922439 2.983476 3.260871 8 H 2.631437 2.417506 3.627388 3.272497 2.884289 9 C 2.989054 2.922457 2.179214 2.641764 3.773127 10 H 3.289096 3.635529 2.434914 2.656918 3.902843 11 H 3.398032 3.801316 1.102240 2.169229 4.311031 12 H 2.170205 1.102293 3.801233 3.397588 2.516544 13 C 2.892397 2.518523 1.489711 2.495289 3.986893 14 H 3.834393 3.286220 2.154124 3.392891 4.931239 15 H 3.481774 3.267120 2.119600 2.985953 4.510597 16 C 2.492748 1.489788 2.518936 2.887228 3.470227 17 H 3.397256 2.155555 3.302753 3.842817 4.315120 18 H 2.964651 2.116778 3.248958 3.451711 3.798973 19 C 3.774053 2.820893 3.770427 4.180690 4.483591 20 C 4.188153 3.769025 2.847262 3.793575 5.093993 21 O 4.536553 3.704617 3.719320 4.542764 5.408199 22 O 4.510850 3.355961 4.836506 5.158931 5.103511 23 O 5.178214 4.844801 3.398128 4.544642 6.121335 6 7 8 9 10 6 H 0.000000 7 C 3.770437 0.000000 8 H 3.888244 1.092689 0.000000 9 C 3.276971 1.409616 2.233747 0.000000 10 H 2.915461 2.234396 2.693830 1.092549 0.000000 11 H 2.513102 3.670539 4.407476 2.571879 2.516930 12 H 4.311992 2.556226 2.500111 3.666279 4.412013 13 C 3.472357 3.187024 4.052007 2.834522 3.518203 14 H 4.312314 3.388206 4.409090 2.876588 3.649973 15 H 3.819507 4.278079 5.078851 3.889552 4.444406 16 C 3.981084 2.838880 3.517472 3.197989 4.065824 17 H 4.940567 2.908800 3.677006 3.422906 4.443950 18 H 4.475862 3.891030 4.437612 4.282735 5.082673 19 C 5.090839 1.488129 2.248256 2.330066 3.345331 20 C 4.506806 2.329388 3.344506 1.487812 2.244942 21 O 5.418737 2.360095 3.341716 2.360434 3.340463 22 O 6.107339 2.503236 2.932303 3.538903 4.532871 23 O 5.141371 3.538184 4.530551 2.503086 2.926668 11 12 13 14 15 11 H 0.000000 12 H 4.882958 0.000000 13 C 2.205973 3.505482 0.000000 14 H 2.493159 4.159138 1.124039 0.000000 15 H 2.588131 4.222349 1.126176 1.799227 0.000000 16 C 3.507737 2.205602 1.521875 2.179473 2.170362 17 H 4.180671 2.486715 2.179741 2.291737 2.893510 18 H 4.205345 2.595055 2.170047 2.910430 2.261439 19 C 4.465422 2.941361 3.483392 3.314184 4.569450 20 C 2.978095 4.454572 2.955385 2.414272 3.974181 21 O 4.121977 4.095843 3.350853 2.752129 4.388948 22 O 5.603488 3.087202 4.332209 4.161389 5.333295 23 O 3.145191 5.599916 3.494778 2.708342 4.316443 16 17 18 19 20 16 C 0.000000 17 H 1.123765 0.000000 18 H 1.126314 1.800703 0.000000 19 C 2.951082 2.437898 3.978147 0.000000 20 C 3.499740 3.352140 4.588051 2.279759 0.000000 21 O 3.357213 2.782322 4.405430 1.409680 1.410089 22 O 3.472311 2.705544 4.305723 1.220578 3.407122 23 O 4.360024 4.204475 5.366272 3.406626 1.220537 21 22 23 21 O 0.000000 22 O 2.234274 0.000000 23 O 2.234099 4.437778 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 2.306102 0.685741 -0.673590 2 6 0 1.376134 1.345738 0.126200 3 6 0 1.371284 -1.364610 0.139605 4 6 0 2.304277 -0.714497 -0.664541 5 1 0 2.913902 1.236122 -1.405871 6 1 0 2.912372 -1.275580 -1.388522 7 6 0 -0.287594 0.697519 -1.099910 8 1 0 0.075961 1.331973 -1.911861 9 6 0 -0.302323 -0.712008 -1.094138 10 1 0 0.043694 -1.361645 -1.901547 11 1 0 1.213579 -2.451178 0.042476 12 1 0 1.219807 2.431725 0.020163 13 6 0 0.965402 -0.762974 1.440579 14 1 0 -0.052058 -1.135136 1.740133 15 1 0 1.680759 -1.139969 2.224423 16 6 0 0.983216 0.758794 1.437909 17 1 0 -0.017427 1.156256 1.759756 18 1 0 1.727919 1.120861 2.201393 19 6 0 -1.414125 1.148306 -0.238372 20 6 0 -1.441685 -1.131283 -0.234110 21 8 0 -2.078883 0.017596 0.278145 22 8 0 -1.860074 2.233768 0.097352 23 8 0 -1.921373 -2.203587 0.097210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197106 0.8784678 0.6740598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.3542908053 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=895364. SCF Done: E(RAM1) = -0.503700915041E-01 A.U. after 15 cycles Convg = 0.3886D-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 -0.000704857 0.003702362 -0.000200051 2 6 -0.000569438 -0.001090947 0.000865899 3 6 -0.000160273 0.000491411 0.000402245 4 6 -0.000379007 -0.002974598 -0.000217965 5 1 0.000211705 0.000058203 -0.000093383 6 1 0.000169991 -0.000124715 -0.000121861 7 6 0.000692002 0.000297677 -0.000675801 8 1 0.000067223 -0.000037285 -0.000068305 9 6 0.000429578 -0.000480601 -0.000662436 10 1 -0.000734628 0.000025718 0.000318622 11 1 0.000340264 -0.000035522 -0.000022139 12 1 0.000154441 -0.000129525 0.000030767 13 6 0.000308063 0.000112637 -0.000039801 14 1 0.000072856 0.000045077 -0.000034070 15 1 -0.000124885 -0.000022561 -0.000172882 16 6 0.000076571 0.000148990 -0.000067711 17 1 0.000197527 -0.000017715 -0.000267178 18 1 0.000080590 -0.000029691 0.000030717 19 6 0.000031204 0.000079236 0.000746121 20 6 0.000144891 0.000017162 0.000427031 21 8 -0.000101558 -0.000051240 -0.000206702 22 8 0.000020745 0.000142478 -0.000132073 23 8 -0.000223007 -0.000126552 0.000160954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702362 RMS 0.000659947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002453101 RMS 0.000262766 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 9 10 11 19 20 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 --- -0.07962 -0.00008 0.00221 0.00526 0.00833 Eigenvalues --- 0.00928 0.01196 0.01625 0.01777 0.02070 Eigenvalues --- 0.02215 0.02470 0.02600 0.02924 0.03043 Eigenvalues --- 0.03136 0.03312 0.03490 0.03624 0.03646 Eigenvalues --- 0.03800 0.03901 0.04163 0.04570 0.06230 Eigenvalues --- 0.06342 0.06850 0.07077 0.07203 0.07442 Eigenvalues --- 0.07938 0.09016 0.09928 0.10261 0.12171 Eigenvalues --- 0.12579 0.14352 0.15916 0.16927 0.21262 Eigenvalues --- 0.26014 0.26735 0.29178 0.29557 0.29795 Eigenvalues --- 0.30790 0.31904 0.32095 0.32192 0.32285 Eigenvalues --- 0.32572 0.33121 0.33381 0.36467 0.37061 Eigenvalues --- 0.37899 0.38870 0.41096 0.45876 0.47110 Eigenvalues --- 0.57317 1.18669 1.19467 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57118 -0.50380 -0.24369 -0.13598 0.13056 R7 R13 D74 R2 D64 1 0.12386 0.11894 0.11495 -0.11364 -0.11324 RFO step: Lambda0=3.695348607D-07 Lambda=-8.29490524D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.07998148 RMS(Int)= 0.00359642 Iteration 2 RMS(Cart)= 0.00408290 RMS(Int)= 0.00135494 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00135492 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00112 0.00000 0.02731 0.02632 2.65848 R2 2.64612 -0.00245 0.00000 -0.06999 -0.07146 2.57467 R3 2.07747 -0.00008 0.00000 -0.00071 -0.00071 2.07677 R4 4.09313 0.00034 0.00000 0.09142 0.08915 4.18228 R5 2.08303 0.00015 0.00000 -0.00994 -0.00890 2.07413 R6 2.81529 -0.00013 0.00000 -0.00132 -0.00092 2.81437 R7 2.63193 0.00064 0.00000 0.02571 0.02528 2.65721 R8 4.11812 -0.00027 0.00000 -0.12424 -0.12315 3.99497 R9 2.08293 0.00003 0.00000 -0.00083 -0.00083 2.08210 R10 2.81515 -0.00027 0.00000 0.00058 0.00143 2.81658 R11 2.07762 -0.00007 0.00000 -0.00018 -0.00018 2.07743 R12 2.06488 0.00005 0.00000 -0.00102 -0.00102 2.06387 R13 2.66379 -0.00050 0.00000 0.01198 0.01195 2.67573 R14 4.83057 0.00018 0.00000 0.03195 0.03249 4.86306 R15 2.81216 0.00025 0.00000 0.00207 0.00205 2.81421 R16 2.06462 -0.00002 0.00000 0.00027 0.00027 2.06489 R17 2.81156 0.00021 0.00000 0.00608 0.00607 2.81763 R18 2.12413 0.00007 0.00000 -0.00076 -0.00076 2.12336 R19 2.12816 -0.00004 0.00000 0.00111 0.00111 2.12928 R20 2.87593 -0.00006 0.00000 0.00379 0.00527 2.88120 R21 2.12361 0.00009 0.00000 0.00109 0.00109 2.12469 R22 2.12842 -0.00003 0.00000 -0.00146 -0.00146 2.12696 R23 2.66391 -0.00018 0.00000 0.00012 0.00018 2.66409 R24 2.30656 -0.00016 0.00000 -0.00102 -0.00102 2.30554 R25 2.66468 -0.00010 0.00000 -0.00874 -0.00871 2.65597 R26 2.30648 -0.00016 0.00000 -0.00099 -0.00099 2.30549 A1 2.05923 0.00023 0.00000 0.01493 0.01401 2.07324 A2 2.11109 -0.00013 0.00000 -0.01589 -0.01573 2.09536 A3 2.10094 -0.00013 0.00000 0.00618 0.00626 2.10719 A4 1.61681 0.00006 0.00000 0.04265 0.04324 1.66004 A5 2.10166 0.00024 0.00000 0.01095 0.00822 2.10988 A6 2.08860 -0.00020 0.00000 0.01284 0.01293 2.10153 A7 1.74967 -0.00020 0.00000 -0.09095 -0.09414 1.65553 A8 2.02133 0.00006 0.00000 0.00517 0.00512 2.02645 A9 1.61862 0.00007 0.00000 0.00020 0.00132 1.61993 A10 2.10031 0.00014 0.00000 0.01626 0.01532 2.11563 A11 2.09235 0.00003 0.00000 -0.01933 -0.01995 2.07240 A12 1.70665 -0.00010 0.00000 -0.03009 -0.02888 1.67777 A13 1.73577 -0.00016 0.00000 0.03933 0.03717 1.77294 A14 2.02205 -0.00010 0.00000 -0.00047 0.00117 2.02322 A15 2.06165 0.00022 0.00000 0.00206 0.00181 2.06346 A16 2.10059 -0.00019 0.00000 -0.00298 -0.00316 2.09743 A17 2.10890 -0.00004 0.00000 0.00536 0.00529 2.11419 A18 1.56210 0.00018 0.00000 0.00697 0.00684 1.56894 A19 1.88069 -0.00025 0.00000 -0.04806 -0.04997 1.83072 A20 1.73462 -0.00010 0.00000 0.08121 0.08280 1.81742 A21 2.19829 -0.00010 0.00000 -0.00400 -0.00301 2.19528 A22 1.30309 0.00014 0.00000 -0.02636 -0.02577 1.27732 A23 2.10154 0.00011 0.00000 -0.00603 -0.00759 2.09396 A24 2.32232 -0.00022 0.00000 -0.05077 -0.05614 2.26617 A25 1.86776 0.00006 0.00000 -0.00733 -0.00724 1.86052 A26 1.55802 -0.00004 0.00000 0.11553 0.11854 1.67656 A27 1.86894 0.00022 0.00000 0.04642 0.04269 1.91163 A28 1.56789 -0.00021 0.00000 -0.02033 -0.01872 1.54917 A29 1.74820 -0.00027 0.00000 -0.07423 -0.07189 1.67631 A30 2.19967 -0.00007 0.00000 -0.00505 -0.00335 2.19632 A31 1.86728 0.00000 0.00000 0.00128 0.00042 1.86770 A32 2.09688 0.00021 0.00000 0.02739 0.02577 2.12265 A33 1.92372 -0.00004 0.00000 0.00074 0.00182 1.92554 A34 1.87505 -0.00002 0.00000 -0.02025 -0.01927 1.85578 A35 1.98134 -0.00010 0.00000 0.00360 -0.00018 1.98117 A36 1.85319 0.00005 0.00000 0.01616 0.01568 1.86887 A37 1.91998 0.00011 0.00000 0.01315 0.01395 1.93394 A38 1.90553 0.00001 0.00000 -0.01355 -0.01234 1.89319 A39 1.98077 -0.00004 0.00000 -0.00567 -0.00942 1.97135 A40 1.92588 -0.00012 0.00000 -0.00985 -0.00856 1.91731 A41 1.87109 0.00004 0.00000 0.01137 0.01239 1.88348 A42 1.92063 0.00011 0.00000 0.00680 0.00716 1.92779 A43 1.90497 -0.00004 0.00000 -0.00608 -0.00424 1.90073 A44 1.85554 0.00005 0.00000 0.00416 0.00362 1.85916 A45 1.90301 -0.00006 0.00000 0.00457 0.00369 1.90670 A46 2.35352 0.00004 0.00000 0.00123 0.00161 2.35512 A47 2.02666 0.00002 0.00000 -0.00580 -0.00545 2.02122 A48 1.90333 -0.00003 0.00000 0.00013 -0.00065 1.90269 A49 2.35387 0.00002 0.00000 -0.00321 -0.00283 2.35104 A50 2.02594 0.00001 0.00000 0.00314 0.00351 2.02946 A51 1.88317 0.00002 0.00000 0.00317 0.00188 1.88505 D1 -1.20177 0.00013 0.00000 0.05818 0.06121 -1.14056 D2 -2.95318 0.00020 0.00000 0.06097 0.06218 -2.89100 D3 0.60234 -0.00010 0.00000 -0.02003 -0.02049 0.58185 D4 1.77507 -0.00004 0.00000 0.09462 0.09659 1.87166 D5 0.02366 0.00003 0.00000 0.09742 0.09757 0.12123 D6 -2.70400 -0.00027 0.00000 0.01642 0.01490 -2.68911 D7 0.00323 -0.00008 0.00000 -0.02584 -0.02571 -0.02248 D8 2.98000 -0.00015 0.00000 0.00483 0.00417 2.98417 D9 -2.97460 0.00009 0.00000 -0.05989 -0.05920 -3.03380 D10 0.00217 0.00002 0.00000 -0.02922 -0.02931 -0.02715 D11 -1.18780 -0.00028 0.00000 -0.11413 -0.11378 -1.30158 D12 1.04376 -0.00037 0.00000 -0.12709 -0.12540 0.91836 D13 2.98751 -0.00042 0.00000 -0.11647 -0.11741 2.87010 D14 2.98724 -0.00006 0.00000 -0.12282 -0.12050 2.86674 D15 -1.06438 -0.00015 0.00000 -0.13578 -0.13212 -1.19650 D16 0.87937 -0.00020 0.00000 -0.12516 -0.12413 0.75524 D17 -0.58980 0.00025 0.00000 0.11543 0.11522 -0.47457 D18 -2.75464 0.00023 0.00000 0.11830 0.11925 -2.63539 D19 1.51497 0.00021 0.00000 0.11213 0.11255 1.62752 D20 1.13843 0.00015 0.00000 0.11432 0.11196 1.25040 D21 -1.02641 0.00013 0.00000 0.11719 0.11599 -0.91042 D22 -3.03998 0.00011 0.00000 0.11102 0.10929 -2.93070 D23 2.94732 -0.00008 0.00000 0.03680 0.03575 2.98307 D24 0.78249 -0.00010 0.00000 0.03967 0.03977 0.82226 D25 -1.23109 -0.00012 0.00000 0.03351 0.03307 -1.19802 D26 1.19336 -0.00003 0.00000 0.03146 0.02921 1.22257 D27 -1.78259 0.00005 0.00000 0.00147 -0.00014 -1.78272 D28 2.95035 -0.00008 0.00000 -0.00101 -0.00155 2.94880 D29 -0.02560 0.00000 0.00000 -0.03101 -0.03090 -0.05650 D30 -0.59630 0.00012 0.00000 -0.01113 -0.01103 -0.60734 D31 2.71093 0.00020 0.00000 -0.04113 -0.04038 2.67055 D32 -1.03169 0.00016 0.00000 -0.09173 -0.09453 -1.12622 D33 1.20084 0.00005 0.00000 -0.09408 -0.09549 1.10535 D34 -2.97678 0.00020 0.00000 -0.07794 -0.07751 -3.05429 D35 3.13743 0.00001 0.00000 -0.10417 -0.10652 3.03090 D36 -0.91322 -0.00009 0.00000 -0.10652 -0.10749 -1.02071 D37 1.19235 0.00005 0.00000 -0.09038 -0.08951 1.10284 D38 1.07851 0.00018 0.00000 -0.10539 -0.10861 0.96991 D39 -2.97213 0.00007 0.00000 -0.10774 -0.10957 -3.08171 D40 -0.86657 0.00022 0.00000 -0.09160 -0.09159 -0.95816 D41 2.72065 -0.00011 0.00000 0.12044 0.11993 2.84057 D42 -1.55067 -0.00008 0.00000 0.12875 0.12873 -1.42194 D43 0.55790 -0.00015 0.00000 0.09991 0.10019 0.65809 D44 0.99770 -0.00009 0.00000 0.10129 0.10168 1.09938 D45 3.00958 -0.00007 0.00000 0.10959 0.11048 3.12006 D46 -1.16505 -0.00013 0.00000 0.08076 0.08194 -1.08310 D47 -0.80852 0.00014 0.00000 0.11479 0.11447 -0.69405 D48 1.20336 0.00016 0.00000 0.12309 0.12327 1.32663 D49 -2.97127 0.00010 0.00000 0.09425 0.09473 -2.87653 D50 -0.00582 0.00002 0.00000 0.11667 0.11714 0.11131 D51 -1.79820 0.00016 0.00000 0.10822 0.10883 -1.68937 D52 1.85598 -0.00019 0.00000 0.05284 0.05345 1.90943 D53 1.78778 0.00001 0.00000 0.08474 0.08477 1.87255 D54 -0.00459 0.00014 0.00000 0.07629 0.07646 0.07187 D55 -2.63360 -0.00020 0.00000 0.02091 0.02109 -2.61252 D56 -0.01561 0.00010 0.00000 0.18251 0.17999 0.16438 D57 -1.80798 0.00023 0.00000 0.17406 0.17168 -1.63630 D58 1.84619 -0.00011 0.00000 0.11868 0.11630 1.96249 D59 -1.85737 0.00021 0.00000 0.04793 0.04791 -1.80947 D60 2.63344 0.00035 0.00000 0.03949 0.03960 2.67304 D61 0.00443 0.00000 0.00000 -0.01589 -0.01578 -0.01135 D62 -1.94585 0.00023 0.00000 -0.01213 -0.01101 -1.95686 D63 1.19578 0.00020 0.00000 -0.03211 -0.03106 1.16472 D64 2.67962 0.00006 0.00000 -0.06806 -0.06758 2.61205 D65 -0.46193 0.00003 0.00000 -0.08804 -0.08762 -0.54955 D66 0.00808 -0.00006 0.00000 -0.03444 -0.03487 -0.02679 D67 -3.13347 -0.00009 0.00000 -0.05442 -0.05492 3.09480 D68 -2.35242 0.00017 0.00000 -0.02593 -0.02609 -2.37852 D69 0.78921 0.00015 0.00000 -0.04591 -0.04614 0.74307 D70 1.93081 0.00019 0.00000 0.08271 0.08011 2.01092 D71 -1.22044 0.00026 0.00000 0.09017 0.08848 -1.13196 D72 -0.01557 0.00006 0.00000 0.06126 0.06165 0.04608 D73 3.11637 0.00013 0.00000 0.06872 0.07002 -3.09680 D74 -2.68072 -0.00017 0.00000 0.02057 0.01892 -2.66180 D75 0.45122 -0.00010 0.00000 0.02804 0.02729 0.47851 D76 0.02067 0.00000 0.00000 -0.14244 -0.14238 -0.12171 D77 2.18835 -0.00010 0.00000 -0.15431 -0.15502 2.03333 D78 -2.06487 -0.00001 0.00000 -0.14895 -0.14905 -2.21392 D79 -2.14411 0.00004 0.00000 -0.15619 -0.15557 -2.29968 D80 0.02358 -0.00007 0.00000 -0.16807 -0.16822 -0.14464 D81 2.05354 0.00003 0.00000 -0.16271 -0.16225 1.89129 D82 2.11198 -0.00009 0.00000 -0.17530 -0.17520 1.93678 D83 -2.00352 -0.00019 0.00000 -0.18718 -0.18785 -2.19137 D84 0.02645 -0.00009 0.00000 -0.18182 -0.18188 -0.15544 D85 -0.01783 0.00010 0.00000 0.07271 0.07369 0.05586 D86 3.12373 0.00012 0.00000 0.08849 0.08945 -3.07000 D87 0.02060 -0.00010 0.00000 -0.08272 -0.08342 -0.06282 D88 -3.11337 -0.00016 0.00000 -0.08858 -0.09002 3.07979 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.297992 0.001800 NO RMS Displacement 0.080501 0.001200 NO Predicted change in Energy=-8.021000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590819 -0.445090 -0.521115 2 6 0 -1.726917 -1.185949 0.305869 3 6 0 -1.497838 1.509285 0.273586 4 6 0 -2.468386 0.911549 -0.549803 5 1 0 -3.263413 -0.963178 -1.218934 6 1 0 -3.025141 1.501016 -1.292152 7 6 0 0.111456 -0.661614 -0.809288 8 1 0 -0.181003 -1.345551 -1.608970 9 6 0 0.100921 0.752308 -0.884060 10 1 0 -0.260129 1.345715 -1.727556 11 1 0 -1.230725 2.572391 0.162158 12 1 0 -1.629331 -2.272888 0.188685 13 6 0 -1.216129 0.902858 1.605645 14 1 0 -0.234261 1.276098 2.004623 15 1 0 -2.019784 1.277784 2.300747 16 6 0 -1.254404 -0.621318 1.600452 17 1 0 -0.242259 -1.040629 1.853198 18 1 0 -1.956477 -0.971205 2.407616 19 6 0 1.216828 -1.030400 0.118025 20 6 0 1.188481 1.244496 0.009314 21 8 0 1.868470 0.141414 0.553549 22 8 0 1.646628 -2.077578 0.573202 23 8 0 1.589417 2.346284 0.346577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406805 0.000000 3 C 2.376076 2.705144 0.000000 4 C 1.362455 2.383579 1.406137 0.000000 5 H 1.098977 2.176114 3.384958 2.143457 0.000000 6 H 2.137864 3.385091 2.187294 1.099331 2.476769 7 C 2.726209 2.213170 2.911228 3.032781 3.412989 8 H 2.793111 2.466158 3.664445 3.383557 3.130430 9 C 2.968325 2.917836 2.114046 2.595847 3.791276 10 H 3.177199 3.563089 2.358654 2.540079 3.822224 11 H 3.379631 3.793676 1.101799 2.190226 4.305750 12 H 2.183831 1.097584 3.785410 3.374910 2.523283 13 C 2.868770 2.512655 1.490468 2.492825 3.956224 14 H 3.859430 3.342972 2.155804 3.413107 4.957967 15 H 3.355187 3.183597 2.106040 2.908781 4.353927 16 C 2.513585 1.489302 2.521766 2.906378 3.478782 17 H 3.392309 2.149315 3.251725 3.813273 4.309451 18 H 3.042475 2.125124 3.304128 3.543041 3.854869 19 C 3.905030 2.953831 3.720700 4.218764 4.675953 20 C 4.173627 3.807171 2.712243 3.714316 5.118767 21 O 4.624300 3.840579 3.644377 4.540795 5.540582 22 O 4.671028 3.499611 4.779438 5.208586 5.344357 23 O 5.100884 4.845245 3.199537 4.396331 6.078924 6 7 8 9 10 6 H 0.000000 7 C 3.840361 0.000000 8 H 4.036389 1.092151 0.000000 9 C 3.240272 1.415937 2.237406 0.000000 10 H 2.803388 2.238451 2.695038 1.092691 0.000000 11 H 2.546132 3.633724 4.425956 2.486073 2.453123 12 H 4.287600 2.573421 2.487805 3.646418 4.317520 13 C 3.468075 3.168904 4.057163 2.820623 3.495752 14 H 4.325312 3.433997 4.464743 2.954859 3.732917 15 H 3.737579 4.239784 5.054591 3.862190 4.396388 16 C 4.000871 2.770206 3.460794 3.145879 3.991671 17 H 4.908932 2.712489 3.476109 3.290133 4.303109 18 H 4.576265 3.836752 4.407426 4.247177 5.034417 19 C 5.137214 1.489214 2.244050 2.329694 3.351640 20 C 4.417491 2.337380 3.347039 1.491024 2.263942 21 O 5.403939 2.364165 3.329849 2.358844 3.344356 22 O 6.173436 2.504592 2.939043 3.538514 4.544023 23 O 4.969311 3.545115 4.537421 2.504166 2.953639 11 12 13 14 15 11 H 0.000000 12 H 4.861720 0.000000 13 C 2.207081 3.501981 0.000000 14 H 2.463330 4.223642 1.123635 0.000000 15 H 2.621485 4.149763 1.126765 1.809913 0.000000 16 C 3.502717 2.204845 1.524665 2.191856 2.163980 17 H 4.109817 2.492596 2.187886 2.321684 2.955492 18 H 4.257449 2.593272 2.168729 2.859860 2.252417 19 C 4.355752 3.106347 3.445254 3.314339 4.535157 20 C 2.763915 4.510458 2.906396 2.450806 3.942682 21 O 3.958263 4.265747 3.346857 2.795460 4.411639 22 O 5.483642 3.304226 4.259614 4.102907 5.261696 23 O 2.835196 5.632230 3.397031 2.687045 4.241085 16 17 18 19 20 16 C 0.000000 17 H 1.124340 0.000000 18 H 1.125540 1.802981 0.000000 19 C 2.910657 2.267127 3.913514 0.000000 20 C 3.461310 3.266300 4.533425 2.277668 0.000000 21 O 3.380845 2.746177 4.393826 1.409776 1.405477 22 O 3.404692 2.506302 4.191838 1.220039 3.400594 23 O 4.297229 4.134745 5.275128 3.404857 1.220013 21 22 23 21 O 0.000000 22 O 2.230140 0.000000 23 O 2.232075 4.430032 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 -2.376161 -0.626236 -0.648263 2 6 0 -1.440460 -1.379371 0.084097 3 6 0 -1.303938 1.320130 0.193005 4 6 0 -2.301072 0.733499 -0.606250 5 1 0 -3.071250 -1.129383 -1.334882 6 1 0 -2.920259 1.342182 -1.280520 7 6 0 0.309998 -0.727168 -1.102768 8 1 0 -0.006331 -1.376221 -1.922193 9 6 0 0.247781 0.687385 -1.095789 10 1 0 -0.182285 1.312765 -1.881865 11 1 0 -1.079596 2.396854 0.127462 12 1 0 -1.313708 -2.453873 -0.100489 13 6 0 -0.923625 0.651891 1.469842 14 1 0 0.067143 1.038350 1.832587 15 1 0 -1.696737 0.958138 2.230178 16 6 0 -0.911161 -0.870053 1.379650 17 1 0 0.127642 -1.265223 1.549559 18 1 0 -1.552047 -1.289479 2.204384 19 6 0 1.480119 -1.105716 -0.262960 20 6 0 1.369334 1.169135 -0.239524 21 8 0 2.116895 0.063421 0.200831 22 8 0 1.970923 -2.159923 0.106168 23 8 0 1.752500 2.264616 0.136692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336488 0.8820930 0.6748575 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.1848726743 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=895364. SCF Done: E(RAM1) = -0.465923759235E-01 A.U. after 20 cycles Convg = 0.5507D-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 0.001293683 -0.038323976 0.006504311 2 6 0.008936084 0.006492875 -0.007357046 3 6 0.004486373 -0.002853113 -0.004627660 4 6 0.001276074 0.032254378 0.003223247 5 1 0.000361686 -0.001752814 -0.001439068 6 1 0.000764525 0.002637369 -0.000344741 7 6 -0.005407547 0.001170908 0.001393559 8 1 -0.001228867 0.000112131 0.000844752 9 6 -0.004294150 0.002478597 0.006046571 10 1 0.004573377 -0.000376963 -0.002739897 11 1 -0.002329325 0.001131166 0.000458603 12 1 -0.002069142 -0.002317046 0.000130951 13 6 -0.003307069 -0.000488376 0.000835515 14 1 -0.000407316 -0.001248612 -0.000064261 15 1 0.001191552 0.000522881 0.001423901 16 6 -0.003208859 0.002023928 -0.000811986 17 1 -0.001902391 0.000217360 0.002948593 18 1 0.000111822 -0.000197367 0.000128551 19 6 -0.002101358 -0.000165003 -0.002937305 20 6 0.001658300 -0.001102157 -0.006411775 21 8 -0.000791874 -0.000312399 0.003168813 22 8 0.001617129 -0.001972090 -0.000668455 23 8 0.000777291 0.002068323 0.000294824 ------------------------------------------------------------------- Cartesian Forces: Max 0.038323976 RMS 0.006670878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029499973 RMS 0.002841110 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 --- -0.07951 0.00024 0.00229 0.00635 0.00836 Eigenvalues --- 0.00961 0.01197 0.01642 0.01810 0.02076 Eigenvalues --- 0.02210 0.02513 0.02618 0.02924 0.03085 Eigenvalues --- 0.03131 0.03309 0.03522 0.03632 0.03642 Eigenvalues --- 0.03791 0.03926 0.04164 0.04655 0.06108 Eigenvalues --- 0.06313 0.06780 0.06981 0.07200 0.07432 Eigenvalues --- 0.07890 0.09013 0.09935 0.10248 0.12168 Eigenvalues --- 0.12796 0.14318 0.15897 0.16959 0.21258 Eigenvalues --- 0.26085 0.26692 0.29167 0.29556 0.29790 Eigenvalues --- 0.31141 0.31901 0.32125 0.32200 0.32286 Eigenvalues --- 0.32594 0.33122 0.33402 0.36633 0.37044 Eigenvalues --- 0.38032 0.39012 0.41103 0.45931 0.47077 Eigenvalues --- 0.57345 1.18668 1.19475 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57361 -0.50162 -0.24278 -0.13444 0.13140 R7 R13 D74 R2 D64 1 0.12169 0.11865 0.11748 -0.11272 -0.11168 RFO step: Lambda0=3.940984468D-06 Lambda=-6.85668129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03426714 RMS(Int)= 0.00064795 Iteration 2 RMS(Cart)= 0.00079229 RMS(Int)= 0.00024914 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65848 -0.00977 0.00000 -0.03348 -0.03376 2.62471 R2 2.57467 0.02950 0.00000 0.09772 0.09741 2.67207 R3 2.07677 0.00152 0.00000 0.00011 0.00011 2.07687 R4 4.18228 -0.00313 0.00000 -0.06253 -0.06247 4.11982 R5 2.07413 0.00104 0.00000 0.01055 0.01062 2.08476 R6 2.81437 0.00178 0.00000 -0.00039 -0.00041 2.81396 R7 2.65721 -0.00508 0.00000 -0.02385 -0.02386 2.63335 R8 3.99497 0.00094 0.00000 0.08701 0.08727 4.08223 R9 2.08210 0.00048 0.00000 0.00212 0.00212 2.08422 R10 2.81658 0.00256 0.00000 0.00185 0.00178 2.81836 R11 2.07743 0.00126 0.00000 -0.00126 -0.00126 2.07617 R12 2.06387 -0.00036 0.00000 0.00047 0.00047 2.06433 R13 2.67573 0.00370 0.00000 -0.00119 -0.00082 2.67491 R14 4.86306 0.00002 0.00000 0.00311 0.00301 4.86607 R15 2.81421 -0.00138 0.00000 -0.00340 -0.00344 2.81077 R16 2.06489 0.00040 0.00000 0.00015 0.00015 2.06503 R17 2.81763 -0.00100 0.00000 -0.00616 -0.00615 2.81148 R18 2.12336 -0.00079 0.00000 -0.00096 -0.00096 2.12240 R19 2.12928 0.00020 0.00000 0.00047 0.00047 2.12975 R20 2.88120 0.00143 0.00000 -0.00484 -0.00494 2.87626 R21 2.12469 -0.00113 0.00000 -0.00053 -0.00053 2.12416 R22 2.12696 0.00008 0.00000 0.00017 0.00017 2.12714 R23 2.66409 0.00034 0.00000 -0.00128 -0.00124 2.66285 R24 2.30554 0.00201 0.00000 0.00163 0.00163 2.30717 R25 2.65597 0.00063 0.00000 0.00616 0.00622 2.66219 R26 2.30549 0.00220 0.00000 0.00150 0.00150 2.30699 A1 2.07324 -0.00171 0.00000 -0.00549 -0.00580 2.06744 A2 2.09536 -0.00037 0.00000 0.00522 0.00522 2.10058 A3 2.10719 0.00205 0.00000 -0.00258 -0.00258 2.10461 A4 1.66004 -0.00092 0.00000 -0.02008 -0.02041 1.63963 A5 2.10988 -0.00211 0.00000 -0.02222 -0.02259 2.08730 A6 2.10153 0.00025 0.00000 -0.00111 -0.00087 2.10066 A7 1.65553 0.00196 0.00000 0.03935 0.03904 1.69457 A8 2.02645 0.00114 0.00000 0.00796 0.00684 2.03328 A9 1.61993 -0.00105 0.00000 -0.01673 -0.01653 1.60340 A10 2.11563 -0.00113 0.00000 0.00249 0.00233 2.11796 A11 2.07240 -0.00051 0.00000 0.00307 0.00328 2.07568 A12 1.67777 0.00110 0.00000 0.00623 0.00652 1.68429 A13 1.77294 0.00147 0.00000 0.01763 0.01720 1.79015 A14 2.02322 0.00101 0.00000 -0.00802 -0.00809 2.01513 A15 2.06346 -0.00306 0.00000 -0.01602 -0.01613 2.04733 A16 2.09743 0.00398 0.00000 0.01260 0.01236 2.10979 A17 2.11419 -0.00105 0.00000 -0.00044 -0.00059 2.11360 A18 1.56894 -0.00140 0.00000 -0.02817 -0.02851 1.54043 A19 1.83072 0.00264 0.00000 0.04479 0.04491 1.87563 A20 1.81742 -0.00009 0.00000 -0.01982 -0.02018 1.79724 A21 2.19528 0.00115 0.00000 0.00944 0.00983 2.20511 A22 1.27732 -0.00138 0.00000 -0.02836 -0.02868 1.24864 A23 2.09396 -0.00100 0.00000 -0.01115 -0.01141 2.08254 A24 2.26617 0.00288 0.00000 0.04553 0.04543 2.31160 A25 1.86052 -0.00070 0.00000 0.00369 0.00348 1.86400 A26 1.67656 -0.00078 0.00000 -0.02566 -0.02542 1.65114 A27 1.91163 -0.00055 0.00000 -0.04152 -0.04143 1.87020 A28 1.54917 0.00102 0.00000 0.04348 0.04328 1.59244 A29 1.67631 0.00126 0.00000 0.01738 0.01737 1.69368 A30 2.19632 0.00062 0.00000 -0.01047 -0.00989 2.18643 A31 1.86770 -0.00028 0.00000 -0.00096 -0.00117 1.86653 A32 2.12265 -0.00122 0.00000 0.00136 0.00067 2.12332 A33 1.92554 0.00054 0.00000 0.00521 0.00535 1.93089 A34 1.85578 -0.00021 0.00000 -0.00160 -0.00162 1.85417 A35 1.98117 0.00129 0.00000 0.00536 0.00510 1.98627 A36 1.86887 -0.00022 0.00000 -0.00340 -0.00343 1.86544 A37 1.93394 -0.00209 0.00000 -0.01191 -0.01196 1.92198 A38 1.89319 0.00070 0.00000 0.00638 0.00657 1.89976 A39 1.97135 0.00186 0.00000 0.00535 0.00516 1.97651 A40 1.91731 0.00069 0.00000 0.00776 0.00780 1.92511 A41 1.88348 -0.00059 0.00000 0.00614 0.00611 1.88959 A42 1.92779 -0.00212 0.00000 -0.01202 -0.01204 1.91575 A43 1.90073 0.00068 0.00000 0.01164 0.01166 1.91239 A44 1.85916 -0.00061 0.00000 -0.01993 -0.01992 1.83924 A45 1.90670 0.00093 0.00000 -0.00040 -0.00091 1.90578 A46 2.35512 -0.00073 0.00000 -0.00279 -0.00263 2.35250 A47 2.02122 -0.00019 0.00000 0.00352 0.00369 2.02490 A48 1.90269 0.00043 0.00000 0.00181 0.00137 1.90406 A49 2.35104 -0.00041 0.00000 0.00117 0.00128 2.35232 A50 2.02946 -0.00001 0.00000 -0.00296 -0.00284 2.02661 A51 1.88505 -0.00027 0.00000 -0.00029 -0.00082 1.88423 D1 -1.14056 -0.00075 0.00000 -0.02805 -0.02755 -1.16811 D2 -2.89100 -0.00129 0.00000 -0.04726 -0.04671 -2.93771 D3 0.58185 0.00104 0.00000 0.00572 0.00568 0.58753 D4 1.87166 -0.00091 0.00000 -0.05304 -0.05284 1.81882 D5 0.12123 -0.00145 0.00000 -0.07225 -0.07201 0.04922 D6 -2.68911 0.00088 0.00000 -0.01926 -0.01962 -2.70872 D7 -0.02248 0.00071 0.00000 0.01263 0.01261 -0.00987 D8 2.98417 -0.00046 0.00000 -0.01938 -0.01967 2.96451 D9 -3.03380 0.00105 0.00000 0.03720 0.03737 -2.99643 D10 -0.02715 -0.00012 0.00000 0.00519 0.00509 -0.02205 D11 -1.30158 0.00225 0.00000 0.01686 0.01722 -1.28436 D12 0.91836 0.00352 0.00000 0.02637 0.02666 0.94502 D13 2.87010 0.00372 0.00000 0.03967 0.03921 2.90931 D14 2.86674 0.00183 0.00000 0.01493 0.01549 2.88223 D15 -1.19650 0.00310 0.00000 0.02444 0.02492 -1.17157 D16 0.75524 0.00330 0.00000 0.03774 0.03748 0.79272 D17 -0.47457 -0.00295 0.00000 -0.02854 -0.02857 -0.50315 D18 -2.63539 -0.00203 0.00000 -0.02257 -0.02248 -2.65787 D19 1.62752 -0.00134 0.00000 -0.00643 -0.00633 1.62119 D20 1.25040 -0.00279 0.00000 -0.02840 -0.02895 1.22145 D21 -0.91042 -0.00188 0.00000 -0.02243 -0.02285 -0.93327 D22 -2.93070 -0.00118 0.00000 -0.00629 -0.00671 -2.93740 D23 2.98307 -0.00013 0.00000 0.02746 0.02760 3.01067 D24 0.82226 0.00078 0.00000 0.03343 0.03370 0.85595 D25 -1.19802 0.00147 0.00000 0.04957 0.04984 -1.14818 D26 1.22257 -0.00049 0.00000 -0.00111 -0.00151 1.22106 D27 -1.78272 0.00028 0.00000 0.03019 0.02979 -1.75293 D28 2.94880 0.00000 0.00000 -0.00380 -0.00379 2.94501 D29 -0.05650 0.00077 0.00000 0.02750 0.02751 -0.02899 D30 -0.60734 -0.00148 0.00000 -0.01241 -0.01244 -0.61978 D31 2.67055 -0.00071 0.00000 0.01889 0.01886 2.68941 D32 -1.12622 -0.00172 0.00000 -0.00642 -0.00663 -1.13286 D33 1.10535 -0.00074 0.00000 -0.00934 -0.00985 1.09550 D34 -3.05429 -0.00181 0.00000 -0.00245 -0.00209 -3.05637 D35 3.03090 -0.00055 0.00000 -0.00710 -0.00718 3.02372 D36 -1.02071 0.00043 0.00000 -0.01001 -0.01040 -1.03111 D37 1.10284 -0.00064 0.00000 -0.00312 -0.00263 1.10021 D38 0.96991 -0.00227 0.00000 -0.00459 -0.00477 0.96514 D39 -3.08171 -0.00129 0.00000 -0.00750 -0.00799 -3.08969 D40 -0.95816 -0.00235 0.00000 -0.00061 -0.00022 -0.95838 D41 2.84057 0.00049 0.00000 -0.00943 -0.00935 2.83122 D42 -1.42194 0.00038 0.00000 -0.01171 -0.01160 -1.43354 D43 0.65809 0.00186 0.00000 -0.00180 -0.00157 0.65651 D44 1.09938 0.00101 0.00000 -0.00106 -0.00104 1.09835 D45 3.12006 0.00090 0.00000 -0.00333 -0.00328 3.11677 D46 -1.08310 0.00238 0.00000 0.00657 0.00674 -1.07636 D47 -0.69405 -0.00139 0.00000 -0.01531 -0.01526 -0.70931 D48 1.32663 -0.00149 0.00000 -0.01758 -0.01751 1.30912 D49 -2.87653 -0.00002 0.00000 -0.00768 -0.00748 -2.88401 D50 0.11131 -0.00025 0.00000 -0.01033 -0.01042 0.10089 D51 -1.68937 -0.00149 0.00000 -0.02893 -0.02918 -1.71855 D52 1.90943 0.00083 0.00000 -0.00752 -0.00757 1.90186 D53 1.87255 0.00047 0.00000 -0.00789 -0.00769 1.86487 D54 0.07187 -0.00077 0.00000 -0.02649 -0.02644 0.04543 D55 -2.61252 0.00156 0.00000 -0.00508 -0.00483 -2.61735 D56 0.16438 -0.00089 0.00000 -0.01117 -0.01098 0.15340 D57 -1.63630 -0.00213 0.00000 -0.02977 -0.02973 -1.66604 D58 1.96249 0.00019 0.00000 -0.00836 -0.00812 1.95437 D59 -1.80947 -0.00098 0.00000 -0.00824 -0.00826 -1.81772 D60 2.67304 -0.00222 0.00000 -0.02684 -0.02701 2.64602 D61 -0.01135 0.00011 0.00000 -0.00543 -0.00540 -0.01675 D62 -1.95686 -0.00175 0.00000 -0.00363 -0.00341 -1.96027 D63 1.16472 -0.00094 0.00000 0.01818 0.01834 1.18306 D64 2.61205 0.00032 0.00000 0.04629 0.04627 2.65831 D65 -0.54955 0.00114 0.00000 0.06810 0.06801 -0.48154 D66 -0.02679 0.00088 0.00000 0.03933 0.03934 0.01255 D67 3.09480 0.00169 0.00000 0.06114 0.06108 -3.12730 D68 -2.37852 -0.00167 0.00000 -0.00049 -0.00033 -2.37885 D69 0.74307 -0.00085 0.00000 0.02132 0.02142 0.76448 D70 2.01092 -0.00126 0.00000 -0.06858 -0.06857 1.94235 D71 -1.13196 -0.00054 0.00000 -0.04486 -0.04483 -1.17679 D72 0.04608 -0.00107 0.00000 -0.03030 -0.03029 0.01579 D73 -3.09680 -0.00035 0.00000 -0.00658 -0.00656 -3.10335 D74 -2.66180 0.00056 0.00000 -0.00625 -0.00629 -2.66809 D75 0.47851 0.00128 0.00000 0.01747 0.01745 0.49595 D76 -0.12171 0.00030 0.00000 0.02271 0.02282 -0.09889 D77 2.03333 0.00095 0.00000 0.02768 0.02763 2.06096 D78 -2.21392 -0.00061 0.00000 0.00358 0.00352 -2.21040 D79 -2.29968 0.00025 0.00000 0.02113 0.02131 -2.27837 D80 -0.14464 0.00090 0.00000 0.02610 0.02612 -0.11852 D81 1.89129 -0.00066 0.00000 0.00200 0.00201 1.89330 D82 1.93678 0.00129 0.00000 0.02824 0.02839 1.96516 D83 -2.19137 0.00194 0.00000 0.03321 0.03320 -2.15817 D84 -0.15544 0.00038 0.00000 0.00911 0.00909 -0.14635 D85 0.05586 -0.00156 0.00000 -0.05865 -0.05850 -0.00264 D86 -3.07000 -0.00219 0.00000 -0.07573 -0.07561 3.13758 D87 -0.06282 0.00163 0.00000 0.05494 0.05493 -0.00789 D88 3.07979 0.00106 0.00000 0.03614 0.03616 3.11595 Item Value Threshold Converged? Maximum Force 0.029500 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.150910 0.001800 NO RMS Displacement 0.034143 0.001200 NO Predicted change in Energy=-3.800301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555333 -0.482173 -0.518852 2 6 0 -1.696272 -1.189658 0.312190 3 6 0 -1.516927 1.519448 0.296111 4 6 0 -2.464218 0.928760 -0.537917 5 1 0 -3.183555 -1.011892 -1.248652 6 1 0 -3.001746 1.518407 -1.293192 7 6 0 0.087822 -0.640695 -0.814105 8 1 0 -0.231276 -1.335727 -1.594132 9 6 0 0.113191 0.771464 -0.907969 10 1 0 -0.224905 1.352826 -1.769277 11 1 0 -1.259198 2.587983 0.205342 12 1 0 -1.612675 -2.284394 0.204352 13 6 0 -1.245177 0.905297 1.627754 14 1 0 -0.267271 1.272219 2.040645 15 1 0 -2.053205 1.279927 2.318338 16 6 0 -1.272023 -0.616496 1.619427 17 1 0 -0.262737 -1.016065 1.911306 18 1 0 -1.980069 -0.985487 2.412878 19 6 0 1.193607 -1.030642 0.101056 20 6 0 1.218873 1.244448 -0.032061 21 8 0 1.851191 0.130359 0.554123 22 8 0 1.630075 -2.091232 0.519682 23 8 0 1.657011 2.339122 0.284319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388939 0.000000 3 C 2.397693 2.715083 0.000000 4 C 1.414000 2.408343 1.393511 0.000000 5 H 1.099034 2.163294 3.401709 2.188315 0.000000 6 H 2.191166 3.408097 2.174988 1.098664 2.537214 7 C 2.664315 2.180113 2.911016 3.008716 3.320923 8 H 2.699263 2.408653 3.657586 3.351047 2.990013 9 C 2.973893 2.934100 2.160225 2.608585 3.763637 10 H 3.218956 3.600229 2.441907 2.590483 3.823160 11 H 3.410319 3.804342 1.102920 2.181176 4.333169 12 H 2.158617 1.103206 3.806152 3.405942 2.489608 13 C 2.872193 2.514563 1.491410 2.485305 3.963160 14 H 3.855404 3.330230 2.160130 3.404926 4.953923 15 H 3.377391 3.201699 2.105794 2.906964 4.387886 16 C 2.497432 1.489084 2.524559 2.909171 3.469319 17 H 3.383297 2.154606 3.257402 3.824598 4.303084 18 H 3.029735 2.129581 3.312084 3.550483 3.854332 19 C 3.839225 2.901941 3.726660 4.198478 4.580569 20 C 4.178854 3.813325 2.769102 3.731047 5.094364 21 O 4.576453 3.792818 3.652445 4.522471 5.468401 22 O 4.602745 3.452604 4.794853 5.196354 5.240517 23 O 5.133092 4.868015 3.278092 4.432801 6.083616 6 7 8 9 10 6 H 0.000000 7 C 3.799563 0.000000 8 H 3.989004 1.092399 0.000000 9 C 3.226322 1.415502 2.242706 0.000000 10 H 2.822219 2.232550 2.694260 1.092768 0.000000 11 H 2.534969 3.643912 4.437367 2.534296 2.548430 12 H 4.316648 2.575013 2.458206 3.681595 4.364686 13 C 3.463143 3.182712 4.053483 2.879751 3.575060 14 H 4.318846 3.454696 4.473732 3.014935 3.811010 15 H 3.741624 4.252645 5.046631 3.919294 4.478459 16 C 4.004136 2.787803 3.453608 3.198904 4.056846 17 H 4.918793 2.773384 3.520123 3.359300 4.377187 18 H 4.587838 3.848178 4.386008 4.300772 5.102816 19 C 5.103191 1.487393 2.235403 2.330883 3.345331 20 C 4.413517 2.333374 3.346685 1.487771 2.261451 21 O 5.374965 2.361365 3.331828 2.359952 3.347057 22 O 6.145712 2.502317 2.916097 3.540361 4.532309 23 O 4.986596 3.542344 4.538582 2.502496 2.954936 11 12 13 14 15 11 H 0.000000 12 H 4.885182 0.000000 13 C 2.203380 3.512158 0.000000 14 H 2.466474 4.222745 1.123126 0.000000 15 H 2.608872 4.167419 1.127015 1.807411 0.000000 16 C 3.502640 2.213677 1.522052 2.180411 2.166827 17 H 4.110038 2.518865 2.176516 2.291941 2.939903 18 H 4.261755 2.588382 2.175212 2.858228 2.268565 19 C 4.372822 3.075351 3.467900 3.346541 4.560357 20 C 2.828831 4.530594 2.990243 2.550589 4.028912 21 O 3.979458 4.236950 3.367597 2.828687 4.436019 22 O 5.508336 3.263767 4.298149 4.150428 5.307205 23 O 2.927874 5.663404 3.504764 2.815284 4.361747 16 17 18 19 20 16 C 0.000000 17 H 1.124058 0.000000 18 H 1.125632 1.789340 0.000000 19 C 2.925115 2.323393 3.926675 0.000000 20 C 3.520666 3.328928 4.602561 2.279121 0.000000 21 O 3.383361 2.761327 4.402117 1.409117 1.408769 22 O 3.436053 2.583668 4.223743 1.220903 3.405916 23 O 4.370061 4.194020 5.367694 3.406412 1.220809 21 22 23 21 O 0.000000 22 O 2.232834 0.000000 23 O 2.233637 4.436684 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 -2.337970 -0.617345 -0.696090 2 6 0 -1.437005 -1.357905 0.058221 3 6 0 -1.305369 1.350002 0.205140 4 6 0 -2.272090 0.793580 -0.630155 5 1 0 -2.983135 -1.113126 -1.434898 6 1 0 -2.846975 1.418160 -1.327627 7 6 0 0.294996 -0.705536 -1.093941 8 1 0 -0.040265 -1.357124 -1.904106 9 6 0 0.292432 0.709951 -1.100211 10 1 0 -0.086912 1.336723 -1.911011 11 1 0 -1.069692 2.426946 0.172268 12 1 0 -1.338431 -2.442032 -0.120706 13 6 0 -0.974579 0.660132 1.485358 14 1 0 0.011238 1.019897 1.885538 15 1 0 -1.763233 0.975457 2.226141 16 6 0 -0.975320 -0.858468 1.382903 17 1 0 0.050724 -1.255485 1.613373 18 1 0 -1.647424 -1.289600 2.176280 19 6 0 1.440047 -1.129597 -0.244607 20 6 0 1.420985 1.149428 -0.236099 21 8 0 2.093503 0.013821 0.256594 22 8 0 1.909832 -2.205293 0.091228 23 8 0 1.851333 2.230814 0.132382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195126 0.8793217 0.6736721 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.3161394992 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=895364. SCF Done: E(RAM1) = -0.490004943995E-01 A.U. after 15 cycles Convg = 0.5692D-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 -0.001882785 0.017190536 -0.001881794 2 6 0.001524298 -0.000568883 0.002286340 3 6 -0.001419323 0.000349987 0.000415285 4 6 0.000139841 -0.016798855 0.001261142 5 1 0.000167732 0.001349200 -0.000959098 6 1 0.000032116 -0.001174206 -0.000156214 7 6 0.002332756 0.005621730 -0.004447648 8 1 -0.001190252 0.000752379 -0.000510237 9 6 0.000129304 -0.008325068 0.001700072 10 1 0.000807438 0.000876817 0.001015518 11 1 -0.001114611 -0.000074374 -0.000543817 12 1 0.000736608 0.000438871 0.001386991 13 6 -0.000846174 -0.000123289 -0.000374677 14 1 0.000355700 -0.000205812 -0.001046799 15 1 0.000946796 0.000255130 0.000895763 16 6 0.000955106 0.000094723 0.000509672 17 1 -0.000132315 -0.000603194 0.000715038 18 1 -0.001288815 0.000658065 -0.000879667 19 6 -0.000161426 -0.001057302 0.000660250 20 6 -0.000863733 0.000846328 0.000783642 21 8 0.000089814 0.000553143 0.000428904 22 8 0.000286085 0.000254865 -0.000425860 23 8 0.000395839 -0.000310791 -0.000832805 ------------------------------------------------------------------- Cartesian Forces: Max 0.017190536 RMS 0.003303442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016228866 RMS 0.001519984 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 --- -0.07958 -0.00951 0.00228 0.00501 0.00828 Eigenvalues --- 0.00938 0.01201 0.01600 0.01753 0.02067 Eigenvalues --- 0.02205 0.02550 0.02611 0.02947 0.03137 Eigenvalues --- 0.03243 0.03345 0.03554 0.03625 0.03637 Eigenvalues --- 0.03795 0.03936 0.04165 0.04708 0.06197 Eigenvalues --- 0.06451 0.06827 0.07084 0.07201 0.07437 Eigenvalues --- 0.07905 0.09001 0.09950 0.10266 0.12172 Eigenvalues --- 0.12720 0.14342 0.15932 0.17026 0.21447 Eigenvalues --- 0.26126 0.26704 0.29188 0.29561 0.29799 Eigenvalues --- 0.31775 0.31904 0.32170 0.32284 0.32332 Eigenvalues --- 0.32958 0.33128 0.33408 0.37019 0.37081 Eigenvalues --- 0.38342 0.40907 0.41105 0.46997 0.47168 Eigenvalues --- 0.57368 1.18669 1.19478 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57460 -0.50094 -0.24335 -0.13374 0.13199 R7 R13 D74 D64 R2 1 0.12177 0.11985 0.11848 -0.11264 -0.11119 RFO step: Lambda0=6.002392130D-07 Lambda=-1.13414049D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05523867 RMS(Int)= 0.00177737 Iteration 2 RMS(Cart)= 0.00209938 RMS(Int)= 0.00059655 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00059654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62471 0.00376 0.00000 0.03225 0.03242 2.65713 R2 2.67207 -0.01623 0.00000 -0.09009 -0.08983 2.58224 R3 2.07687 -0.00011 0.00000 0.00342 0.00342 2.08029 R4 4.11982 0.00100 0.00000 -0.07882 -0.07975 4.04007 R5 2.08476 -0.00017 0.00000 0.00254 0.00299 2.08775 R6 2.81396 -0.00062 0.00000 -0.00195 -0.00207 2.81189 R7 2.63335 0.00011 0.00000 0.00252 0.00259 2.63595 R8 4.08223 0.00084 0.00000 0.06995 0.06994 4.15217 R9 2.08422 -0.00029 0.00000 -0.00322 -0.00322 2.08099 R10 2.81836 -0.00082 0.00000 -0.00597 -0.00569 2.81267 R11 2.07617 -0.00054 0.00000 0.00354 0.00354 2.07971 R12 2.06433 0.00023 0.00000 0.00394 0.00394 2.06827 R13 2.67491 -0.00671 0.00000 -0.04221 -0.04253 2.63239 R14 4.86607 0.00007 0.00000 -0.01348 -0.01312 4.85295 R15 2.81077 0.00067 0.00000 0.00713 0.00727 2.81804 R16 2.06503 -0.00058 0.00000 -0.00077 -0.00077 2.06426 R17 2.81148 -0.00008 0.00000 -0.00240 -0.00245 2.80903 R18 2.12240 -0.00014 0.00000 0.00177 0.00177 2.12417 R19 2.12975 -0.00005 0.00000 -0.00178 -0.00178 2.12797 R20 2.87626 -0.00163 0.00000 -0.00620 -0.00599 2.87027 R21 2.12416 0.00028 0.00000 0.00219 0.00219 2.12635 R22 2.12714 -0.00003 0.00000 0.00047 0.00047 2.12760 R23 2.66285 0.00038 0.00000 0.00338 0.00331 2.66615 R24 2.30717 -0.00027 0.00000 -0.00204 -0.00204 2.30513 R25 2.66219 -0.00021 0.00000 0.00573 0.00554 2.66773 R26 2.30699 -0.00035 0.00000 -0.00156 -0.00156 2.30543 A1 2.06744 0.00041 0.00000 -0.00666 -0.00695 2.06049 A2 2.10058 0.00126 0.00000 0.03741 0.03665 2.13723 A3 2.10461 -0.00170 0.00000 -0.03821 -0.03844 2.06617 A4 1.63963 -0.00082 0.00000 -0.02299 -0.02271 1.61692 A5 2.08730 0.00117 0.00000 0.00729 0.00580 2.09310 A6 2.10066 -0.00013 0.00000 -0.01011 -0.01076 2.08990 A7 1.69457 0.00129 0.00000 0.06659 0.06606 1.76063 A8 2.03328 -0.00104 0.00000 -0.02488 -0.02581 2.00748 A9 1.60340 -0.00063 0.00000 -0.01133 -0.01120 1.59220 A10 2.11796 0.00006 0.00000 -0.00233 -0.00231 2.11565 A11 2.07568 0.00009 0.00000 0.01240 0.01171 2.08739 A12 1.68429 -0.00006 0.00000 0.03271 0.03317 1.71746 A13 1.79015 0.00072 0.00000 -0.03829 -0.03878 1.75136 A14 2.01513 -0.00014 0.00000 -0.00336 -0.00281 2.01232 A15 2.04733 0.00215 0.00000 0.02316 0.02300 2.07033 A16 2.10979 -0.00212 0.00000 -0.03219 -0.03240 2.07739 A17 2.11360 -0.00003 0.00000 0.00350 0.00333 2.11693 A18 1.54043 0.00033 0.00000 0.00066 0.00114 1.54157 A19 1.87563 -0.00077 0.00000 0.00713 0.00655 1.88218 A20 1.79724 -0.00003 0.00000 -0.04506 -0.04484 1.75240 A21 2.20511 -0.00090 0.00000 -0.00342 -0.00325 2.20186 A22 1.24864 0.00071 0.00000 0.02772 0.02847 1.27711 A23 2.08254 0.00034 0.00000 0.01636 0.01604 2.09859 A24 2.31160 -0.00077 0.00000 0.01092 0.00831 2.31991 A25 1.86400 0.00078 0.00000 0.00558 0.00515 1.86915 A26 1.65114 -0.00032 0.00000 -0.06870 -0.06738 1.58376 A27 1.87020 0.00022 0.00000 0.00163 -0.00057 1.86963 A28 1.59244 -0.00045 0.00000 -0.01073 -0.00965 1.58279 A29 1.69368 0.00019 0.00000 0.03648 0.03740 1.73108 A30 2.18643 -0.00035 0.00000 0.00615 0.00642 2.19284 A31 1.86653 0.00111 0.00000 0.01127 0.01072 1.87725 A32 2.12332 -0.00075 0.00000 -0.03054 -0.03050 2.09283 A33 1.93089 0.00015 0.00000 -0.01297 -0.01281 1.91808 A34 1.85417 0.00051 0.00000 0.02350 0.02404 1.87821 A35 1.98627 -0.00105 0.00000 -0.00431 -0.00556 1.98071 A36 1.86544 -0.00023 0.00000 -0.00999 -0.01007 1.85537 A37 1.92198 0.00059 0.00000 -0.00036 -0.00028 1.92171 A38 1.89976 0.00007 0.00000 0.00484 0.00525 1.90501 A39 1.97651 -0.00135 0.00000 -0.00080 -0.00239 1.97412 A40 1.92511 0.00020 0.00000 -0.00376 -0.00302 1.92208 A41 1.88959 0.00034 0.00000 -0.00626 -0.00604 1.88355 A42 1.91575 0.00093 0.00000 0.00776 0.00769 1.92344 A43 1.91239 -0.00005 0.00000 -0.00336 -0.00236 1.91003 A44 1.83924 0.00002 0.00000 0.00672 0.00647 1.84572 A45 1.90578 -0.00057 0.00000 -0.00745 -0.00849 1.89730 A46 2.35250 0.00040 0.00000 0.00285 0.00314 2.35563 A47 2.02490 0.00017 0.00000 0.00455 0.00486 2.02976 A48 1.90406 -0.00028 0.00000 -0.00680 -0.00803 1.89603 A49 2.35232 0.00006 0.00000 0.00584 0.00638 2.35871 A50 2.02661 0.00022 0.00000 0.00129 0.00183 2.02844 A51 1.88423 -0.00103 0.00000 -0.00208 -0.00373 1.88050 D1 -1.16811 -0.00063 0.00000 -0.05065 -0.04993 -1.21804 D2 -2.93771 0.00013 0.00000 -0.07600 -0.07611 -3.01383 D3 0.58753 0.00036 0.00000 0.01163 0.01164 0.59917 D4 1.81882 -0.00100 0.00000 -0.10849 -0.10865 1.71017 D5 0.04922 -0.00024 0.00000 -0.13384 -0.13483 -0.08562 D6 -2.70872 -0.00001 0.00000 -0.04621 -0.04708 -2.75580 D7 -0.00987 -0.00006 0.00000 0.01424 0.01441 0.00453 D8 2.96451 -0.00004 0.00000 -0.02201 -0.02133 2.94318 D9 -2.99643 0.00004 0.00000 0.06526 0.06391 -2.93252 D10 -0.02205 0.00006 0.00000 0.02902 0.02817 0.00612 D11 -1.28436 0.00022 0.00000 0.07433 0.07399 -1.21037 D12 0.94502 -0.00078 0.00000 0.07238 0.07232 1.01733 D13 2.90931 -0.00022 0.00000 0.06165 0.06113 2.97044 D14 2.88223 0.00030 0.00000 0.07854 0.07927 2.96150 D15 -1.17157 -0.00069 0.00000 0.07660 0.07759 -1.09398 D16 0.79272 -0.00013 0.00000 0.06587 0.06640 0.85912 D17 -0.50315 0.00041 0.00000 -0.06896 -0.06918 -0.57233 D18 -2.65787 0.00002 0.00000 -0.07569 -0.07521 -2.73308 D19 1.62119 -0.00030 0.00000 -0.07819 -0.07794 1.54324 D20 1.22145 0.00021 0.00000 -0.05750 -0.05838 1.16307 D21 -0.93327 -0.00018 0.00000 -0.06423 -0.06441 -0.99768 D22 -2.93740 -0.00050 0.00000 -0.06673 -0.06714 -3.00454 D23 3.01067 0.00017 0.00000 0.00935 0.00791 3.01858 D24 0.85595 -0.00022 0.00000 0.00262 0.00188 0.85783 D25 -1.14818 -0.00054 0.00000 0.00012 -0.00085 -1.14903 D26 1.22106 0.00025 0.00000 -0.03303 -0.03380 1.18726 D27 -1.75293 0.00043 0.00000 0.00691 0.00634 -1.74659 D28 2.94501 -0.00022 0.00000 -0.00184 -0.00200 2.94300 D29 -0.02899 -0.00003 0.00000 0.03810 0.03813 0.00915 D30 -0.61978 -0.00024 0.00000 0.01558 0.01572 -0.60406 D31 2.68941 -0.00005 0.00000 0.05552 0.05585 2.74526 D32 -1.13286 0.00121 0.00000 0.07618 0.07588 -1.05697 D33 1.09550 0.00070 0.00000 0.07889 0.07876 1.17426 D34 -3.05637 -0.00011 0.00000 0.05000 0.05005 -3.00632 D35 3.02372 0.00125 0.00000 0.07672 0.07639 3.10011 D36 -1.03111 0.00075 0.00000 0.07943 0.07927 -0.95184 D37 1.10021 -0.00006 0.00000 0.05054 0.05056 1.15077 D38 0.96514 0.00125 0.00000 0.07950 0.07935 1.04449 D39 -3.08969 0.00074 0.00000 0.08221 0.08223 -3.00747 D40 -0.95838 -0.00007 0.00000 0.05333 0.05352 -0.90486 D41 2.83122 -0.00048 0.00000 -0.09656 -0.09685 2.73437 D42 -1.43354 -0.00039 0.00000 -0.10180 -0.10202 -1.53555 D43 0.65651 -0.00058 0.00000 -0.08248 -0.08236 0.57415 D44 1.09835 -0.00019 0.00000 -0.06421 -0.06385 1.03449 D45 3.11677 -0.00010 0.00000 -0.06945 -0.06902 3.04776 D46 -1.07636 -0.00029 0.00000 -0.05013 -0.04936 -1.12572 D47 -0.70931 -0.00045 0.00000 -0.08018 -0.08029 -0.78959 D48 1.30912 -0.00037 0.00000 -0.08541 -0.08545 1.22367 D49 -2.88401 -0.00055 0.00000 -0.06609 -0.06579 -2.94981 D50 0.10089 -0.00053 0.00000 -0.07833 -0.07876 0.02213 D51 -1.71855 0.00006 0.00000 -0.06852 -0.06870 -1.78725 D52 1.90186 0.00020 0.00000 -0.03264 -0.03279 1.86907 D53 1.86487 -0.00113 0.00000 -0.07326 -0.07346 1.79141 D54 0.04543 -0.00054 0.00000 -0.06345 -0.06340 -0.01797 D55 -2.61735 -0.00041 0.00000 -0.02757 -0.02750 -2.64484 D56 0.15340 -0.00067 0.00000 -0.12396 -0.12390 0.02950 D57 -1.66604 -0.00008 0.00000 -0.11415 -0.11384 -1.77988 D58 1.95437 0.00005 0.00000 -0.07827 -0.07794 1.87644 D59 -1.81772 -0.00050 0.00000 -0.03275 -0.03299 -1.85072 D60 2.64602 0.00009 0.00000 -0.02295 -0.02294 2.62309 D61 -0.01675 0.00023 0.00000 0.01293 0.01297 -0.00378 D62 -1.96027 0.00037 0.00000 0.05423 0.05469 -1.90558 D63 1.18306 0.00044 0.00000 0.08913 0.08941 1.27247 D64 2.65831 -0.00009 0.00000 0.07520 0.07577 2.73408 D65 -0.48154 -0.00003 0.00000 0.11010 0.11049 -0.37105 D66 0.01255 -0.00020 0.00000 0.04506 0.04502 0.05757 D67 -3.12730 -0.00013 0.00000 0.07996 0.07974 -3.04757 D68 -2.37885 0.00050 0.00000 0.06657 0.06683 -2.31202 D69 0.76448 0.00057 0.00000 0.10147 0.10155 0.86603 D70 1.94235 0.00040 0.00000 -0.04900 -0.05017 1.89218 D71 -1.17679 -0.00001 0.00000 -0.06841 -0.06931 -1.24610 D72 0.01579 -0.00018 0.00000 -0.06705 -0.06693 -0.05114 D73 -3.10335 -0.00059 0.00000 -0.08646 -0.08606 3.09377 D74 -2.66809 -0.00016 0.00000 -0.04442 -0.04490 -2.71298 D75 0.49595 -0.00057 0.00000 -0.06383 -0.06403 0.43193 D76 -0.09889 0.00031 0.00000 0.09949 0.09914 0.00024 D77 2.06096 0.00031 0.00000 0.09988 0.09928 2.16024 D78 -2.21040 0.00083 0.00000 0.11044 0.11010 -2.10031 D79 -2.27837 0.00044 0.00000 0.12024 0.12038 -2.15800 D80 -0.11852 0.00044 0.00000 0.12064 0.12053 0.00201 D81 1.89330 0.00095 0.00000 0.13119 0.13134 2.02464 D82 1.96516 0.00035 0.00000 0.12969 0.12963 2.09480 D83 -2.15817 0.00034 0.00000 0.13008 0.12978 -2.02839 D84 -0.14635 0.00086 0.00000 0.14064 0.14059 -0.00575 D85 -0.00264 0.00010 0.00000 -0.08713 -0.08664 -0.08929 D86 3.13758 0.00004 0.00000 -0.11469 -0.11404 3.02354 D87 -0.00789 0.00007 0.00000 0.09539 0.09479 0.08689 D88 3.11595 0.00040 0.00000 0.11082 0.10992 -3.05731 Item Value Threshold Converged? Maximum Force 0.016229 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.228710 0.001800 NO RMS Displacement 0.055055 0.001200 NO Predicted change in Energy=-6.463824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520224 -0.491894 -0.527716 2 6 0 -1.634758 -1.175423 0.324247 3 6 0 -1.573746 1.519882 0.306504 4 6 0 -2.485178 0.874121 -0.528952 5 1 0 -3.088411 -1.001502 -1.321014 6 1 0 -3.027509 1.421480 -1.314735 7 6 0 0.070990 -0.615276 -0.836496 8 1 0 -0.291334 -1.277038 -1.629393 9 6 0 0.116547 0.776162 -0.884138 10 1 0 -0.190648 1.394467 -1.730648 11 1 0 -1.376214 2.598919 0.209901 12 1 0 -1.550357 -2.275319 0.263716 13 6 0 -1.246463 0.929646 1.633093 14 1 0 -0.241242 1.296315 1.977470 15 1 0 -1.997235 1.321814 2.375110 16 6 0 -1.280524 -0.588808 1.645049 17 1 0 -0.292994 -0.996920 1.997660 18 1 0 -2.042227 -0.940573 2.395831 19 6 0 1.170074 -1.059120 0.068388 20 6 0 1.234925 1.218400 -0.010486 21 8 0 1.803686 0.081927 0.604202 22 8 0 1.631805 -2.138793 0.398654 23 8 0 1.736222 2.293335 0.275119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406095 0.000000 3 C 2.374655 2.696054 0.000000 4 C 1.366464 2.377349 1.394884 0.000000 5 H 1.100844 2.202326 3.361607 2.123491 0.000000 6 H 2.130196 3.371931 2.179799 1.100536 2.423756 7 C 2.612462 2.137912 2.927543 2.974370 3.219587 8 H 2.607315 2.373146 3.635249 3.263649 2.827482 9 C 2.947468 2.887204 2.197235 2.627685 3.690895 10 H 3.229912 3.593381 2.465498 2.641913 3.782261 11 H 3.377271 3.784914 1.101214 2.179595 4.270638 12 H 2.178902 1.104790 3.795514 3.379524 2.549429 13 C 2.883113 2.509017 1.488399 2.492376 3.981062 14 H 3.829806 3.283979 2.148878 3.390523 4.926087 15 H 3.462579 3.251710 2.120779 2.978606 4.499978 16 C 2.503429 1.487990 2.514807 2.884030 3.498042 17 H 3.404869 2.152326 3.291600 3.832784 4.339122 18 H 2.996151 2.124298 3.261686 3.470399 3.861754 19 C 3.780925 2.818878 3.773129 4.177931 4.479783 20 C 4.158579 3.752001 2.842535 3.771803 5.033555 21 O 4.506297 3.671812 3.682851 4.506214 5.367764 22 O 4.561775 3.406473 4.865178 5.185330 5.150837 23 O 5.149697 4.837169 3.399281 4.525585 6.056457 6 7 8 9 10 6 H 0.000000 7 C 3.738687 0.000000 8 H 3.855860 1.094483 0.000000 9 C 3.238354 1.392998 2.222027 0.000000 10 H 2.867314 2.215182 2.675319 1.092360 0.000000 11 H 2.537253 3.677008 4.425269 2.597633 2.573325 12 H 4.282500 2.568069 2.483055 3.661649 4.392452 13 C 3.479039 3.197083 4.052843 2.866672 3.556060 14 H 4.314807 3.416149 4.431040 2.930422 3.709762 15 H 3.832278 4.283023 5.069534 3.922819 4.486233 16 C 3.981649 2.825838 3.489144 3.195581 4.064055 17 H 4.929320 2.882808 3.637854 3.408270 4.430518 18 H 4.507590 3.875493 4.402415 4.285520 5.090048 19 C 5.068146 1.491241 2.250703 2.320665 3.332895 20 C 4.462134 2.323662 3.343283 1.486476 2.241030 21 O 5.368162 2.358801 3.350350 2.354476 3.339410 22 O 6.109047 2.506560 2.924733 3.526829 4.509900 23 O 5.097146 3.531105 4.526114 2.503804 2.922994 11 12 13 14 15 11 H 0.000000 12 H 4.877645 0.000000 13 C 2.197449 3.498478 0.000000 14 H 2.471687 4.172206 1.124060 0.000000 15 H 2.589362 4.194884 1.126075 1.800633 0.000000 16 C 3.497200 2.196636 1.518883 2.178142 2.167289 17 H 4.159267 2.494359 2.180291 2.293908 2.902316 18 H 4.213059 2.563083 2.170882 2.902110 2.262929 19 C 4.459244 2.986309 3.499021 3.344321 4.584939 20 C 2.961831 4.476500 2.990321 2.477318 4.018534 21 O 4.074615 4.113653 3.328762 2.746331 4.372692 22 O 5.615133 3.187946 4.384471 4.219115 5.390002 23 O 3.128081 5.627995 3.549670 2.793280 4.392325 16 17 18 19 20 16 C 0.000000 17 H 1.125214 0.000000 18 H 1.125879 1.794863 0.000000 19 C 2.951692 2.422092 3.968617 0.000000 20 C 3.512020 3.357801 4.603395 2.279808 0.000000 21 O 3.323492 2.738923 4.364228 1.410868 1.411703 22 O 3.526700 2.750554 4.350053 1.219822 3.405240 23 O 4.391380 4.232097 5.406687 3.406202 1.219981 21 22 23 21 O 0.000000 22 O 2.236825 0.000000 23 O 2.236777 4.435078 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 -2.284444 -0.684146 -0.704910 2 6 0 -1.351719 -1.355634 0.105171 3 6 0 -1.392442 1.339555 0.159932 4 6 0 -2.300757 0.681762 -0.669511 5 1 0 -2.853873 -1.193922 -1.497209 6 1 0 -2.883845 1.228600 -1.425921 7 6 0 0.300504 -0.700109 -1.082731 8 1 0 -0.057557 -1.354010 -1.884041 9 6 0 0.292510 0.692827 -1.093273 10 1 0 -0.059962 1.321135 -1.914397 11 1 0 -1.238187 2.427538 0.088017 12 1 0 -1.227709 -2.449508 0.012322 13 6 0 -1.008264 0.727338 1.461058 14 1 0 -0.008764 1.122936 1.789714 15 1 0 -1.753347 1.070713 2.232412 16 6 0 -0.984959 -0.791091 1.432157 17 1 0 0.026177 -1.170330 1.748208 18 1 0 -1.712798 -1.191494 2.192112 19 6 0 1.439022 -1.125403 -0.218611 20 6 0 1.416204 1.154220 -0.236513 21 8 0 2.043290 0.024449 0.332067 22 8 0 1.949537 -2.194995 0.070027 23 8 0 1.884164 2.239599 0.065678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210754 0.8761102 0.6755761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5567966420 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=895364. SCF Done: E(RAM1) = -0.477721237680E-01 A.U. after 15 cycles Convg = 0.7743D-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 0.003441378 -0.033645406 0.003313062 2 6 -0.007518156 -0.003619066 -0.004447516 3 6 0.002792493 0.002440658 0.000412759 4 6 0.000764532 0.032371244 -0.004033162 5 1 0.000037643 -0.005099766 0.003042083 6 1 -0.000556110 0.003657171 0.001265868 7 6 -0.003033929 -0.022775344 0.001957777 8 1 0.002194486 0.000062293 -0.001101734 9 6 -0.000887901 0.022395230 -0.001120913 10 1 -0.001450391 0.001247318 0.000354791 11 1 0.000018246 0.000289984 -0.001643945 12 1 0.001482751 0.001588103 -0.001807827 13 6 0.001415691 0.001554799 0.001039976 14 1 0.000516608 -0.000163732 -0.000076357 15 1 -0.000162166 0.000390622 -0.000208631 16 6 0.000904904 -0.000927619 0.000869250 17 1 -0.000041422 0.000434547 -0.000473217 18 1 -0.000730764 0.000189448 -0.000448928 19 6 0.001021794 0.001645891 -0.000170997 20 6 -0.001145644 -0.001390296 0.003395812 21 8 0.001943037 -0.000657783 -0.001915034 22 8 -0.001002028 -0.000209323 0.001381980 23 8 -0.000005051 0.000221024 0.000414902 ------------------------------------------------------------------- Cartesian Forces: Max 0.033645406 RMS 0.007090160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035799856 RMS 0.003554007 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 9 11 19 20 24 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 --- -0.08039 -0.00653 0.00221 0.00388 0.00877 Eigenvalues --- 0.00983 0.01237 0.01605 0.01758 0.02049 Eigenvalues --- 0.02239 0.02582 0.02682 0.02958 0.03143 Eigenvalues --- 0.03221 0.03357 0.03546 0.03621 0.03685 Eigenvalues --- 0.03799 0.03936 0.04150 0.04805 0.06301 Eigenvalues --- 0.06522 0.06901 0.07206 0.07263 0.07457 Eigenvalues --- 0.08082 0.08989 0.09936 0.10217 0.12197 Eigenvalues --- 0.12652 0.14349 0.15914 0.17035 0.21779 Eigenvalues --- 0.26108 0.26718 0.29187 0.29536 0.29795 Eigenvalues --- 0.31891 0.31906 0.32173 0.32285 0.32358 Eigenvalues --- 0.33112 0.33253 0.33386 0.37061 0.37124 Eigenvalues --- 0.38413 0.41042 0.42462 0.47066 0.49746 Eigenvalues --- 0.57760 1.18663 1.19481 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57317 -0.49852 -0.24647 -0.13424 0.12981 R13 R7 D6 D74 D31 1 0.12379 0.12206 0.11264 0.11229 -0.11055 RFO step: Lambda0=3.317648178D-06 Lambda=-7.32839475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05655746 RMS(Int)= 0.00374195 Iteration 2 RMS(Cart)= 0.00394799 RMS(Int)= 0.00080568 Iteration 3 RMS(Cart)= 0.00003153 RMS(Int)= 0.00080503 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65713 -0.00719 0.00000 -0.01845 -0.01856 2.63858 R2 2.58224 0.03580 0.00000 0.10130 0.10057 2.68282 R3 2.08029 0.00015 0.00000 -0.00236 -0.00236 2.07793 R4 4.04007 -0.00003 0.00000 -0.04623 -0.04682 3.99325 R5 2.08775 -0.00092 0.00000 0.00047 0.00043 2.08818 R6 2.81189 0.00256 0.00000 0.01112 0.01163 2.82352 R7 2.63595 0.00115 0.00000 -0.00542 -0.00598 2.62997 R8 4.15217 -0.00346 0.00000 0.04540 0.04574 4.19791 R9 2.08099 0.00043 0.00000 -0.00197 -0.00197 2.07902 R10 2.81267 0.00171 0.00000 0.00701 0.00643 2.81910 R11 2.07971 0.00119 0.00000 -0.00213 -0.00213 2.07758 R12 2.06827 0.00003 0.00000 -0.00892 -0.00892 2.05936 R13 2.63239 0.02065 0.00000 0.13070 0.13169 2.76407 R14 4.85295 -0.00029 0.00000 -0.00532 -0.00472 4.84823 R15 2.81804 0.00006 0.00000 -0.00398 -0.00370 2.81433 R16 2.06426 0.00084 0.00000 -0.01091 -0.01091 2.05336 R17 2.80903 0.00090 0.00000 -0.01031 -0.01050 2.79853 R18 2.12417 0.00039 0.00000 0.00228 0.00228 2.12645 R19 2.12797 0.00011 0.00000 -0.00202 -0.00202 2.12595 R20 2.87027 0.00512 0.00000 0.00821 0.00811 2.87838 R21 2.12635 -0.00034 0.00000 -0.00128 -0.00128 2.12506 R22 2.12760 0.00014 0.00000 -0.00079 -0.00079 2.12681 R23 2.66615 0.00065 0.00000 -0.00708 -0.00702 2.65913 R24 2.30513 0.00018 0.00000 0.00169 0.00169 2.30681 R25 2.66773 0.00124 0.00000 -0.00342 -0.00377 2.66396 R26 2.30543 0.00029 0.00000 0.00266 0.00266 2.30809 A1 2.06049 -0.00080 0.00000 -0.00418 -0.00392 2.05657 A2 2.13723 -0.00507 0.00000 -0.07328 -0.07362 2.06361 A3 2.06617 0.00594 0.00000 0.06481 0.06269 2.12886 A4 1.61692 0.00219 0.00000 0.03509 0.03562 1.65254 A5 2.09310 -0.00108 0.00000 -0.00807 -0.01074 2.08236 A6 2.08990 -0.00047 0.00000 -0.00860 -0.00986 2.08004 A7 1.76063 -0.00319 0.00000 0.03785 0.03720 1.79783 A8 2.00748 0.00185 0.00000 -0.02572 -0.02683 1.98064 A9 1.59220 0.00163 0.00000 -0.02950 -0.03007 1.56212 A10 2.11565 -0.00061 0.00000 0.00120 0.00024 2.11589 A11 2.08739 -0.00060 0.00000 0.00266 0.00296 2.09035 A12 1.71746 -0.00006 0.00000 -0.01342 -0.01308 1.70438 A13 1.75136 -0.00216 0.00000 0.00884 0.00882 1.76018 A14 2.01232 0.00137 0.00000 0.00960 0.00965 2.02196 A15 2.07033 -0.00386 0.00000 -0.01704 -0.01690 2.05343 A16 2.07739 0.00537 0.00000 0.00580 0.00542 2.08281 A17 2.11693 -0.00140 0.00000 0.00364 0.00292 2.11985 A18 1.54157 0.00035 0.00000 0.03966 0.03882 1.58039 A19 1.88218 -0.00053 0.00000 -0.05724 -0.05704 1.82514 A20 1.75240 0.00071 0.00000 0.00595 0.00383 1.75623 A21 2.20186 0.00170 0.00000 -0.00489 -0.00385 2.19801 A22 1.27711 0.00025 0.00000 0.02441 0.02414 1.30125 A23 2.09859 0.00048 0.00000 0.04278 0.04300 2.14159 A24 2.31991 -0.00071 0.00000 -0.05861 -0.05911 2.26081 A25 1.86915 -0.00235 0.00000 -0.03044 -0.03167 1.83748 A26 1.58376 0.00117 0.00000 0.04108 0.04004 1.62379 A27 1.86963 0.00116 0.00000 0.03203 0.02952 1.89916 A28 1.58279 -0.00099 0.00000 0.02469 0.02415 1.60695 A29 1.73108 -0.00024 0.00000 -0.10526 -0.10395 1.62713 A30 2.19284 0.00173 0.00000 0.02019 0.02008 2.21292 A31 1.87725 -0.00295 0.00000 -0.01768 -0.01834 1.85891 A32 2.09283 0.00140 0.00000 0.01797 0.01784 2.11067 A33 1.91808 -0.00068 0.00000 -0.01157 -0.01109 1.90699 A34 1.87821 -0.00090 0.00000 0.01196 0.01185 1.89006 A35 1.98071 0.00222 0.00000 0.00580 0.00496 1.98567 A36 1.85537 0.00044 0.00000 -0.00090 -0.00095 1.85442 A37 1.92171 -0.00097 0.00000 -0.01052 -0.01057 1.91113 A38 1.90501 -0.00021 0.00000 0.00554 0.00590 1.91091 A39 1.97412 0.00370 0.00000 0.00400 0.00442 1.97854 A40 1.92208 -0.00097 0.00000 0.00863 0.00826 1.93035 A41 1.88355 -0.00152 0.00000 -0.01942 -0.01929 1.86427 A42 1.92344 -0.00182 0.00000 -0.01789 -0.01787 1.90557 A43 1.91003 -0.00051 0.00000 0.01139 0.01117 1.92120 A44 1.84572 0.00095 0.00000 0.01411 0.01425 1.85997 A45 1.89730 0.00115 0.00000 0.01916 0.01743 1.91472 A46 2.35563 -0.00054 0.00000 -0.01404 -0.01430 2.34133 A47 2.02976 -0.00061 0.00000 -0.00733 -0.00777 2.02199 A48 1.89603 0.00096 0.00000 0.01364 0.01224 1.90826 A49 2.35871 -0.00031 0.00000 -0.00465 -0.00395 2.35476 A50 2.02844 -0.00064 0.00000 -0.00899 -0.00828 2.02016 A51 1.88050 0.00329 0.00000 0.00365 0.00121 1.88171 D1 -1.21804 0.00148 0.00000 -0.04599 -0.04574 -1.26378 D2 -3.01383 0.00018 0.00000 -0.09037 -0.09072 -3.10454 D3 0.59917 -0.00102 0.00000 0.01764 0.01716 0.61634 D4 1.71017 0.00260 0.00000 -0.10674 -0.10442 1.60575 D5 -0.08562 0.00130 0.00000 -0.15112 -0.14939 -0.23501 D6 -2.75580 0.00010 0.00000 -0.04311 -0.04152 -2.79732 D7 0.00453 -0.00036 0.00000 0.00813 0.00780 0.01234 D8 2.94318 0.00002 0.00000 -0.03249 -0.03349 2.90969 D9 -2.93252 -0.00010 0.00000 0.08321 0.08611 -2.84642 D10 0.00612 0.00029 0.00000 0.04259 0.04482 0.05094 D11 -1.21037 0.00005 0.00000 -0.04172 -0.04070 -1.25107 D12 1.01733 0.00190 0.00000 -0.04382 -0.04290 0.97443 D13 2.97044 -0.00056 0.00000 -0.09354 -0.09334 2.87710 D14 2.96150 0.00053 0.00000 -0.04807 -0.04815 2.91335 D15 -1.09398 0.00237 0.00000 -0.05018 -0.05035 -1.14434 D16 0.85912 -0.00008 0.00000 -0.09990 -0.10079 0.75833 D17 -0.57233 -0.00084 0.00000 -0.04768 -0.04740 -0.61974 D18 -2.73308 -0.00041 0.00000 -0.03375 -0.03350 -2.76657 D19 1.54324 -0.00018 0.00000 -0.04429 -0.04396 1.49929 D20 1.16307 -0.00032 0.00000 0.01463 0.01491 1.17798 D21 -0.99768 0.00011 0.00000 0.02857 0.02882 -0.96886 D22 -3.00454 0.00034 0.00000 0.01803 0.01836 -2.98619 D23 3.01858 -0.00126 0.00000 0.05095 0.05065 3.06923 D24 0.85783 -0.00083 0.00000 0.06488 0.06456 0.92240 D25 -1.14903 -0.00059 0.00000 0.05434 0.05410 -1.09493 D26 1.18726 -0.00038 0.00000 -0.01687 -0.01723 1.17003 D27 -1.74659 -0.00158 0.00000 0.02453 0.02475 -1.72184 D28 2.94300 0.00049 0.00000 -0.05081 -0.05110 2.89190 D29 0.00915 -0.00072 0.00000 -0.00942 -0.00911 0.00003 D30 -0.60406 0.00127 0.00000 -0.01020 -0.01024 -0.61431 D31 2.74526 0.00006 0.00000 0.03119 0.03174 2.77701 D32 -1.05697 -0.00150 0.00000 -0.07044 -0.07194 -1.12891 D33 1.17426 0.00026 0.00000 -0.03069 -0.03078 1.14348 D34 -3.00632 0.00146 0.00000 -0.01905 -0.01899 -3.02531 D35 3.10011 -0.00118 0.00000 -0.06457 -0.06585 3.03427 D36 -0.95184 0.00058 0.00000 -0.02482 -0.02468 -0.97652 D37 1.15077 0.00178 0.00000 -0.01318 -0.01290 1.13787 D38 1.04449 -0.00203 0.00000 -0.07316 -0.07451 0.96998 D39 -3.00747 -0.00027 0.00000 -0.03341 -0.03335 -3.04081 D40 -0.90486 0.00093 0.00000 -0.02177 -0.02156 -0.92642 D41 2.73437 0.00011 0.00000 -0.02997 -0.03013 2.70424 D42 -1.53555 -0.00022 0.00000 -0.03050 -0.03061 -1.56616 D43 0.57415 0.00029 0.00000 -0.01155 -0.01149 0.56266 D44 1.03449 -0.00037 0.00000 -0.00116 -0.00068 1.03381 D45 3.04776 -0.00070 0.00000 -0.00169 -0.00116 3.04659 D46 -1.12572 -0.00019 0.00000 0.01726 0.01796 -1.10777 D47 -0.78959 0.00043 0.00000 0.00654 0.00658 -0.78301 D48 1.22367 0.00010 0.00000 0.00601 0.00610 1.22977 D49 -2.94981 0.00061 0.00000 0.02496 0.02522 -2.92459 D50 0.02213 0.00059 0.00000 0.06572 0.06627 0.08841 D51 -1.78725 0.00011 0.00000 -0.00294 -0.00243 -1.78967 D52 1.86907 -0.00041 0.00000 -0.04672 -0.04612 1.82295 D53 1.79141 0.00143 0.00000 0.06965 0.06985 1.86126 D54 -0.01797 0.00096 0.00000 0.00098 0.00115 -0.01682 D55 -2.64484 0.00043 0.00000 -0.04280 -0.04254 -2.68738 D56 0.02950 -0.00018 0.00000 0.08888 0.08828 0.11779 D57 -1.77988 -0.00065 0.00000 0.02022 0.01958 -1.76030 D58 1.87644 -0.00118 0.00000 -0.02356 -0.02411 1.85232 D59 -1.85072 0.00103 0.00000 0.09634 0.09649 -1.75423 D60 2.62309 0.00055 0.00000 0.02767 0.02779 2.65087 D61 -0.00378 0.00003 0.00000 -0.01611 -0.01591 -0.01969 D62 -1.90558 0.00032 0.00000 0.15311 0.15259 -1.75299 D63 1.27247 0.00003 0.00000 0.23394 0.23319 1.50566 D64 2.73408 -0.00062 0.00000 0.09308 0.09288 2.82696 D65 -0.37105 -0.00092 0.00000 0.17390 0.17348 -0.19758 D66 0.05757 -0.00074 0.00000 0.08290 0.08240 0.13997 D67 -3.04757 -0.00103 0.00000 0.16373 0.16300 -2.88456 D68 -2.31202 0.00030 0.00000 0.13881 0.13983 -2.17219 D69 0.86603 0.00000 0.00000 0.21963 0.22043 1.08646 D70 1.89218 0.00099 0.00000 -0.06819 -0.06591 1.82626 D71 -1.24610 0.00048 0.00000 -0.06879 -0.06754 -1.31364 D72 -0.05114 0.00070 0.00000 -0.05544 -0.05482 -0.10596 D73 3.09377 0.00019 0.00000 -0.05604 -0.05644 3.03733 D74 -2.71298 -0.00001 0.00000 -0.09787 -0.09707 -2.81005 D75 0.43193 -0.00051 0.00000 -0.09847 -0.09870 0.33323 D76 0.00024 -0.00009 0.00000 0.04070 0.04114 0.04138 D77 2.16024 -0.00005 0.00000 0.04132 0.04157 2.20182 D78 -2.10031 -0.00024 0.00000 0.05478 0.05493 -2.04538 D79 -2.15800 -0.00007 0.00000 0.05971 0.06007 -2.09793 D80 0.00201 -0.00003 0.00000 0.06033 0.06050 0.06251 D81 2.02464 -0.00022 0.00000 0.07378 0.07386 2.09850 D82 2.09480 0.00007 0.00000 0.06356 0.06383 2.15863 D83 -2.02839 0.00010 0.00000 0.06418 0.06426 -1.96412 D84 -0.00575 -0.00008 0.00000 0.07764 0.07762 0.07187 D85 -0.08929 0.00089 0.00000 -0.11845 -0.11936 -0.20864 D86 3.02354 0.00112 0.00000 -0.18252 -0.18384 2.83969 D87 0.08689 -0.00090 0.00000 0.10799 0.10797 0.19486 D88 -3.05731 -0.00050 0.00000 0.10846 0.10925 -2.94806 Item Value Threshold Converged? Maximum Force 0.035800 0.000450 NO RMS Force 0.003554 0.000300 NO Maximum Displacement 0.277844 0.001800 NO RMS Displacement 0.057725 0.001200 NO Predicted change in Energy=-5.518714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516469 -0.478037 -0.528970 2 6 0 -1.626904 -1.166028 0.298634 3 6 0 -1.552839 1.550297 0.333395 4 6 0 -2.482376 0.941024 -0.504242 5 1 0 -3.010180 -1.034604 -1.338654 6 1 0 -3.003555 1.506118 -1.290208 7 6 0 0.078916 -0.704306 -0.859960 8 1 0 -0.254917 -1.385759 -1.642114 9 6 0 0.085632 0.756213 -0.939251 10 1 0 -0.224097 1.363423 -1.785442 11 1 0 -1.310255 2.618844 0.234737 12 1 0 -1.608041 -2.270579 0.272795 13 6 0 -1.217026 0.925530 1.645787 14 1 0 -0.186670 1.251557 1.959318 15 1 0 -1.924793 1.330280 2.420948 16 6 0 -1.288389 -0.595949 1.637620 17 1 0 -0.313084 -1.013576 2.010375 18 1 0 -2.082848 -0.949302 2.352208 19 6 0 1.164272 -1.050280 0.099342 20 6 0 1.143557 1.223000 -0.014034 21 8 0 1.656657 0.122228 0.701721 22 8 0 1.756778 -2.080715 0.377338 23 8 0 1.641816 2.306423 0.250025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396276 0.000000 3 C 2.405493 2.717556 0.000000 4 C 1.419686 2.411661 1.391721 0.000000 5 H 1.099594 2.147426 3.406069 2.208604 0.000000 6 H 2.180277 3.399993 2.177755 1.099410 2.541193 7 C 2.626171 2.113137 3.028194 3.064941 3.143367 8 H 2.679117 2.386866 3.769306 3.416175 2.794078 9 C 2.909061 2.856597 2.221438 2.611141 3.598695 10 H 3.197603 3.565019 2.507977 2.630536 3.703027 11 H 3.410114 3.798632 1.100170 2.176015 4.325852 12 H 2.163627 1.105015 3.821756 3.417989 2.467874 13 C 2.896225 2.521395 1.491803 2.494789 3.995550 14 H 3.822439 3.267546 2.144595 3.381690 4.906665 15 H 3.510286 3.290062 2.131815 3.003191 4.572237 16 C 2.493230 1.494144 2.525334 2.894040 3.466294 17 H 3.404406 2.163197 3.304951 3.853516 4.300089 18 H 2.951492 2.114715 3.256457 3.448516 3.806532 19 C 3.777578 2.800674 3.768351 4.198529 4.415216 20 C 4.068719 3.671603 2.738317 3.669769 4.909677 21 O 4.392027 3.550191 3.532125 4.388208 5.223099 22 O 4.653022 3.506016 4.913221 5.280011 5.173284 23 O 5.064720 4.769151 3.283976 4.409330 5.943688 6 7 8 9 10 6 H 0.000000 7 C 3.817423 0.000000 8 H 4.005223 1.089764 0.000000 9 C 3.198220 1.462685 2.279920 0.000000 10 H 2.826837 2.285572 2.753088 1.086589 0.000000 11 H 2.535919 3.764504 4.546775 2.606942 2.614756 12 H 4.319015 2.565573 2.506138 3.674106 4.399729 13 C 3.485518 3.258005 4.132554 2.899656 3.598748 14 H 4.308023 3.441550 4.464348 2.953171 3.746618 15 H 3.868763 4.349569 5.164671 3.957562 4.537310 16 C 3.991574 2.849415 3.528245 3.218158 4.085243 17 H 4.947862 2.913440 3.671863 3.462863 4.479539 18 H 4.488205 3.879596 4.414344 4.294739 5.091542 19 C 5.082992 1.489281 2.271412 2.346392 3.362431 20 C 4.348254 2.358720 3.378165 1.480919 2.242339 21 O 5.253619 2.368813 3.379601 2.358569 3.356156 22 O 6.189253 2.498125 2.933950 3.546025 4.523668 23 O 4.959060 3.569203 4.561797 2.497846 2.917877 11 12 13 14 15 11 H 0.000000 12 H 4.898632 0.000000 13 C 2.206143 3.500445 0.000000 14 H 2.471052 4.155731 1.125268 0.000000 15 H 2.611048 4.204888 1.125003 1.800103 0.000000 16 C 3.507628 2.183875 1.523174 2.174983 2.174620 17 H 4.164339 2.505225 2.170292 2.269232 2.873993 18 H 4.220456 2.509018 2.182584 2.931489 2.286088 19 C 4.427650 3.033963 3.459175 3.253153 4.538638 20 C 2.833983 4.456305 2.901007 2.380008 3.918599 21 O 3.905603 4.070351 3.129633 2.500958 4.152338 22 O 5.613634 3.371792 4.414746 4.169375 5.418966 23 O 2.968596 5.613469 3.468140 2.716209 4.287944 16 17 18 19 20 16 C 0.000000 17 H 1.124534 0.000000 18 H 1.125460 1.803619 0.000000 19 C 2.930573 2.415776 3.953401 0.000000 20 C 3.457007 3.349971 4.552766 2.276200 0.000000 21 O 3.172535 2.623453 4.225657 1.407153 1.409708 22 O 3.614676 2.844280 4.463511 1.220713 3.382861 23 O 4.351469 4.235901 5.375131 3.393848 1.221390 21 22 23 21 O 0.000000 22 O 2.228948 0.000000 23 O 2.230461 4.390490 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 -2.232495 -0.806114 -0.691123 2 6 0 -1.258949 -1.421163 0.098501 3 6 0 -1.429043 1.290037 0.173176 4 6 0 -2.325728 0.609770 -0.645408 5 1 0 -2.699220 -1.394767 -1.494094 6 1 0 -2.920182 1.135284 -1.406435 7 6 0 0.361028 -0.792079 -1.103695 8 1 0 0.065577 -1.490959 -1.885911 9 6 0 0.233536 0.663933 -1.160470 10 1 0 -0.156125 1.251310 -1.987410 11 1 0 -1.287012 2.377337 0.083847 12 1 0 -1.141393 -2.519044 0.054962 13 6 0 -0.997180 0.681603 1.464988 14 1 0 0.008927 1.095620 1.752332 15 1 0 -1.713841 1.010662 2.267328 16 6 0 -0.931292 -0.839857 1.435359 17 1 0 0.088928 -1.172116 1.772008 18 1 0 -1.667799 -1.272804 2.168007 19 6 0 1.502773 -1.050484 -0.183042 20 6 0 1.273622 1.212829 -0.260440 21 8 0 1.906126 0.154046 0.422344 22 8 0 2.194218 -2.026456 0.060931 23 8 0 1.680220 2.333487 0.005261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2137710 0.8893992 0.6871737 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.2642573594 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=895364. SCF Done: E(RAM1) = -0.420396641259E-01 A.U. after 16 cycles Convg = 0.4955D-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 0.006027221 0.022631280 -0.002798924 2 6 -0.004233012 -0.002703894 0.008163635 3 6 -0.000925927 -0.006704716 -0.000237415 4 6 0.002237915 -0.027288081 -0.007301375 5 1 -0.005631815 0.004119595 0.001520132 6 1 -0.001406790 0.000516824 0.002081166 7 6 -0.006715702 0.049393678 0.007458296 8 1 0.003193958 0.000592755 -0.001547200 9 6 0.004066716 -0.040484269 0.008614231 10 1 -0.002001685 -0.001271505 -0.001583368 11 1 -0.000434819 0.001156753 -0.000478354 12 1 0.004020128 0.000444425 -0.003884470 13 6 0.001939171 -0.000338907 -0.001526373 14 1 -0.000370686 0.000184366 0.001527074 15 1 -0.000744389 0.000191131 -0.001050204 16 6 0.001116139 0.002290798 -0.002145380 17 1 -0.000749883 -0.000755962 -0.000372213 18 1 0.000178823 0.001405987 0.000648261 19 6 0.001335928 -0.001180199 -0.007701870 20 6 -0.002260851 -0.000779607 -0.001476445 21 8 0.005542579 -0.000687222 -0.002843851 22 8 -0.003554172 -0.001768152 0.004058357 23 8 -0.000628847 0.001034923 0.000876291 ------------------------------------------------------------------- Cartesian Forces: Max 0.049393678 RMS 0.009362593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037627842 RMS 0.004093431 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 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 --- -0.08031 -0.00087 0.00360 0.00456 0.00881 Eigenvalues --- 0.01006 0.01238 0.01594 0.01949 0.02057 Eigenvalues --- 0.02248 0.02575 0.02782 0.02952 0.03154 Eigenvalues --- 0.03242 0.03370 0.03571 0.03621 0.03693 Eigenvalues --- 0.03799 0.04000 0.04139 0.04796 0.06350 Eigenvalues --- 0.06541 0.06969 0.07224 0.07405 0.07488 Eigenvalues --- 0.08154 0.09018 0.09952 0.10415 0.12209 Eigenvalues --- 0.12823 0.14357 0.15947 0.17021 0.22374 Eigenvalues --- 0.26077 0.26769 0.29243 0.29447 0.29814 Eigenvalues --- 0.31899 0.31909 0.32175 0.32285 0.32354 Eigenvalues --- 0.33089 0.33308 0.33475 0.37065 0.37185 Eigenvalues --- 0.38429 0.40833 0.42835 0.47133 0.51529 Eigenvalues --- 0.58817 1.18643 1.19480 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57428 -0.49835 -0.24671 -0.13279 0.12940 R13 R7 D74 D64 D6 1 0.12140 0.12015 0.11402 -0.11314 0.11229 RFO step: Lambda0=9.675059121D-08 Lambda=-1.09201331D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09339489 RMS(Int)= 0.00907592 Iteration 2 RMS(Cart)= 0.00777935 RMS(Int)= 0.00144487 Iteration 3 RMS(Cart)= 0.00014723 RMS(Int)= 0.00143819 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00143819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 0.00211 0.00000 -0.00331 -0.00281 2.63577 R2 2.68282 -0.02848 0.00000 -0.03503 -0.03449 2.64832 R3 2.07793 -0.00068 0.00000 -0.00122 -0.00122 2.07671 R4 3.99325 0.00022 0.00000 0.08200 0.07894 4.07219 R5 2.08818 -0.00168 0.00000 -0.00507 -0.00338 2.08479 R6 2.82352 -0.00242 0.00000 -0.00897 -0.00856 2.81497 R7 2.62997 -0.00061 0.00000 0.00093 0.00092 2.63089 R8 4.19791 -0.00198 0.00000 -0.04332 -0.04256 4.15535 R9 2.07902 0.00107 0.00000 0.00117 0.00117 2.08019 R10 2.81910 -0.00305 0.00000 -0.00233 -0.00252 2.81658 R11 2.07758 -0.00056 0.00000 -0.00099 -0.00099 2.07659 R12 2.05936 -0.00024 0.00000 0.00251 0.00251 2.06187 R13 2.76407 -0.03763 0.00000 -0.05612 -0.05682 2.70725 R14 4.84823 0.00027 0.00000 -0.02756 -0.02676 4.82147 R15 2.81433 -0.00167 0.00000 -0.00135 -0.00115 2.81318 R16 2.05336 0.00109 0.00000 0.00782 0.00782 2.06118 R17 2.79853 -0.00031 0.00000 0.01134 0.01121 2.80974 R18 2.12645 0.00014 0.00000 -0.00280 -0.00280 2.12365 R19 2.12595 -0.00019 0.00000 0.00258 0.00258 2.12853 R20 2.87838 -0.00533 0.00000 -0.00519 -0.00492 2.87346 R21 2.12506 -0.00049 0.00000 -0.00034 -0.00034 2.12472 R22 2.12681 -0.00016 0.00000 0.00077 0.00077 2.12758 R23 2.65913 -0.00230 0.00000 0.00020 0.00020 2.65933 R24 2.30681 0.00069 0.00000 0.00019 0.00019 2.30701 R25 2.66396 -0.00147 0.00000 -0.00138 -0.00157 2.66240 R26 2.30809 0.00085 0.00000 -0.00121 -0.00121 2.30688 A1 2.05657 0.00070 0.00000 0.00204 0.00167 2.05824 A2 2.06361 0.00526 0.00000 0.04321 0.04195 2.10556 A3 2.12886 -0.00579 0.00000 -0.02289 -0.02515 2.10370 A4 1.65254 -0.00139 0.00000 -0.02880 -0.02892 1.62362 A5 2.08236 -0.00052 0.00000 0.02105 0.01647 2.09883 A6 2.08004 0.00171 0.00000 0.01799 0.01665 2.09668 A7 1.79783 -0.00117 0.00000 -0.03287 -0.03469 1.76314 A8 1.98064 -0.00011 0.00000 0.02689 0.02516 2.00580 A9 1.56212 -0.00002 0.00000 0.05545 0.05452 1.61665 A10 2.11589 -0.00131 0.00000 -0.00073 -0.00109 2.11480 A11 2.09035 0.00244 0.00000 -0.01008 -0.01040 2.07995 A12 1.70438 0.00097 0.00000 -0.00778 -0.00657 1.69780 A13 1.76018 -0.00071 0.00000 -0.01464 -0.01519 1.74499 A14 2.02196 -0.00120 0.00000 -0.00130 -0.00119 2.02077 A15 2.05343 0.00133 0.00000 0.00571 0.00552 2.05895 A16 2.08281 -0.00038 0.00000 -0.00243 -0.00330 2.07952 A17 2.11985 -0.00074 0.00000 0.01035 0.00948 2.12933 A18 1.58039 -0.00023 0.00000 0.01369 0.01334 1.59373 A19 1.82514 0.00243 0.00000 0.02644 0.02473 1.84986 A20 1.75623 -0.00113 0.00000 -0.03912 -0.03802 1.71821 A21 2.19801 -0.00225 0.00000 -0.00860 -0.00784 2.19018 A22 1.30125 0.00007 0.00000 0.04541 0.04668 1.34793 A23 2.14159 -0.00351 0.00000 -0.01487 -0.01464 2.12694 A24 2.26081 0.00192 0.00000 0.03644 0.03083 2.29164 A25 1.83748 0.00507 0.00000 0.02047 0.01993 1.85741 A26 1.62379 -0.00242 0.00000 -0.08903 -0.08676 1.53704 A27 1.89916 0.00151 0.00000 -0.00815 -0.01429 1.88487 A28 1.60695 -0.00077 0.00000 -0.03469 -0.03247 1.57448 A29 1.62713 -0.00035 0.00000 0.10654 0.10942 1.73655 A30 2.21292 -0.00301 0.00000 -0.00705 -0.00641 2.20652 A31 1.85891 0.00359 0.00000 0.00488 0.00273 1.86164 A32 2.11067 -0.00069 0.00000 -0.02205 -0.02181 2.08886 A33 1.90699 0.00126 0.00000 0.01198 0.01264 1.91963 A34 1.89006 0.00050 0.00000 -0.01741 -0.01716 1.87290 A35 1.98567 -0.00299 0.00000 -0.00119 -0.00320 1.98246 A36 1.85442 -0.00057 0.00000 0.00408 0.00394 1.85837 A37 1.91113 0.00102 0.00000 0.01490 0.01482 1.92595 A38 1.91091 0.00092 0.00000 -0.01232 -0.01140 1.89952 A39 1.97854 -0.00301 0.00000 0.00001 -0.00098 1.97756 A40 1.93035 0.00097 0.00000 -0.00422 -0.00406 1.92629 A41 1.86427 0.00124 0.00000 0.00904 0.00945 1.87372 A42 1.90557 0.00116 0.00000 0.01458 0.01435 1.91992 A43 1.92120 0.00027 0.00000 -0.01232 -0.01145 1.90976 A44 1.85997 -0.00049 0.00000 -0.00813 -0.00823 1.85174 A45 1.91472 -0.00068 0.00000 0.00004 -0.00484 1.90988 A46 2.34133 0.00018 0.00000 0.00730 0.00699 2.34832 A47 2.02199 0.00056 0.00000 0.00331 0.00299 2.02498 A48 1.90826 -0.00038 0.00000 0.00337 -0.00016 1.90811 A49 2.35476 -0.00010 0.00000 -0.00349 -0.00178 2.35298 A50 2.02016 0.00048 0.00000 0.00014 0.00187 2.02203 A51 1.88171 -0.00747 0.00000 0.01024 0.00524 1.88695 D1 -1.26378 0.00277 0.00000 0.03589 0.03838 -1.22540 D2 -3.10454 0.00299 0.00000 0.11690 0.11814 -2.98640 D3 0.61634 0.00099 0.00000 -0.01563 -0.01617 0.60017 D4 1.60575 0.00250 0.00000 0.11910 0.12207 1.72782 D5 -0.23501 0.00272 0.00000 0.20012 0.20183 -0.03318 D6 -2.79732 0.00072 0.00000 0.06759 0.06753 -2.72979 D7 0.01234 -0.00044 0.00000 -0.02304 -0.02313 -0.01079 D8 2.90969 0.00039 0.00000 0.03877 0.03737 2.94706 D9 -2.84642 -0.00203 0.00000 -0.12063 -0.11780 -2.96422 D10 0.05094 -0.00120 0.00000 -0.05882 -0.05731 -0.00637 D11 -1.25107 0.00081 0.00000 0.10887 0.10836 -1.14270 D12 0.97443 -0.00113 0.00000 0.10999 0.11051 1.08494 D13 2.87710 0.00462 0.00000 0.12627 0.12540 3.00251 D14 2.91335 -0.00027 0.00000 0.10694 0.10665 3.02000 D15 -1.14434 -0.00221 0.00000 0.10806 0.10879 -1.03554 D16 0.75833 0.00354 0.00000 0.12434 0.12369 0.88202 D17 -0.61974 0.00072 0.00000 0.08496 0.08512 -0.53462 D18 -2.76657 0.00066 0.00000 0.06905 0.07011 -2.69646 D19 1.49929 0.00005 0.00000 0.07578 0.07668 1.57597 D20 1.17798 -0.00105 0.00000 0.03633 0.03434 1.21232 D21 -0.96886 -0.00111 0.00000 0.02042 0.01933 -0.94953 D22 -2.98619 -0.00172 0.00000 0.02715 0.02591 -2.96028 D23 3.06923 -0.00099 0.00000 -0.03861 -0.03980 3.02943 D24 0.92240 -0.00105 0.00000 -0.05452 -0.05481 0.86758 D25 -1.09493 -0.00166 0.00000 -0.04779 -0.04824 -1.14317 D26 1.17003 -0.00136 0.00000 0.01507 0.01333 1.18336 D27 -1.72184 -0.00227 0.00000 -0.04622 -0.04709 -1.76893 D28 2.89190 -0.00035 0.00000 0.03982 0.03912 2.93102 D29 0.00003 -0.00126 0.00000 -0.02147 -0.02130 -0.02127 D30 -0.61431 -0.00081 0.00000 0.00083 0.00063 -0.61367 D31 2.77701 -0.00172 0.00000 -0.06046 -0.05979 2.71722 D32 -1.12891 0.00141 0.00000 0.13458 0.13366 -0.99526 D33 1.14348 -0.00178 0.00000 0.10749 0.10782 1.25131 D34 -3.02531 -0.00257 0.00000 0.09043 0.09094 -2.93437 D35 3.03427 0.00267 0.00000 0.12743 0.12641 -3.12251 D36 -0.97652 -0.00052 0.00000 0.10035 0.10058 -0.87594 D37 1.13787 -0.00130 0.00000 0.08329 0.08370 1.22157 D38 0.96998 0.00383 0.00000 0.13479 0.13324 1.10321 D39 -3.04081 0.00064 0.00000 0.10771 0.10740 -2.93341 D40 -0.92642 -0.00014 0.00000 0.09065 0.09052 -0.83589 D41 2.70424 0.00012 0.00000 0.09324 0.09271 2.79695 D42 -1.56616 0.00039 0.00000 0.09498 0.09462 -1.47154 D43 0.56266 -0.00005 0.00000 0.06580 0.06602 0.62868 D44 1.03381 -0.00004 0.00000 0.03909 0.04021 1.07403 D45 3.04659 0.00022 0.00000 0.04084 0.04213 3.08872 D46 -1.10777 -0.00022 0.00000 0.01165 0.01353 -1.09424 D47 -0.78301 -0.00039 0.00000 0.05652 0.05640 -0.72661 D48 1.22977 -0.00012 0.00000 0.05826 0.05831 1.28808 D49 -2.92459 -0.00057 0.00000 0.02908 0.02971 -2.89488 D50 0.08841 -0.00090 0.00000 -0.14002 -0.13940 -0.05100 D51 -1.78967 0.00061 0.00000 -0.08057 -0.07912 -1.86880 D52 1.82295 0.00067 0.00000 -0.02221 -0.02110 1.80184 D53 1.86126 -0.00020 0.00000 -0.10478 -0.10568 1.75558 D54 -0.01682 0.00130 0.00000 -0.04532 -0.04540 -0.06222 D55 -2.68738 0.00137 0.00000 0.01304 0.01262 -2.67477 D56 0.11779 0.00017 0.00000 -0.19970 -0.20128 -0.08349 D57 -1.76030 0.00167 0.00000 -0.14024 -0.14100 -1.90129 D58 1.85232 0.00174 0.00000 -0.08188 -0.08297 1.76935 D59 -1.75423 -0.00228 0.00000 -0.11376 -0.11378 -1.86801 D60 2.65087 -0.00078 0.00000 -0.05431 -0.05350 2.59737 D61 -0.01969 -0.00071 0.00000 0.00405 0.00452 -0.01517 D62 -1.75299 -0.00301 0.00000 -0.12589 -0.12497 -1.87796 D63 1.50566 -0.00367 0.00000 -0.24679 -0.24635 1.25931 D64 2.82696 -0.00100 0.00000 -0.11218 -0.11242 2.71454 D65 -0.19758 -0.00166 0.00000 -0.23308 -0.23380 -0.43137 D66 0.13997 0.00067 0.00000 -0.10524 -0.10650 0.03347 D67 -2.88456 0.00002 0.00000 -0.22614 -0.22788 -3.11244 D68 -2.17219 -0.00203 0.00000 -0.11408 -0.11090 -2.28308 D69 1.08646 -0.00268 0.00000 -0.23499 -0.23228 0.85419 D70 1.82626 0.00270 0.00000 0.12583 0.12342 1.94969 D71 -1.31364 0.00161 0.00000 0.10972 0.10765 -1.20599 D72 -0.10596 0.00060 0.00000 0.09758 0.09825 -0.00770 D73 3.03733 -0.00049 0.00000 0.08147 0.08248 3.11980 D74 -2.81005 0.00152 0.00000 0.14747 0.14717 -2.66289 D75 0.33323 0.00043 0.00000 0.13136 0.13139 0.46462 D76 0.04138 -0.00040 0.00000 -0.10473 -0.10440 -0.06302 D77 2.20182 -0.00040 0.00000 -0.09923 -0.09951 2.10230 D78 -2.04538 -0.00016 0.00000 -0.10760 -0.10776 -2.15314 D79 -2.09793 -0.00071 0.00000 -0.13060 -0.12994 -2.22787 D80 0.06251 -0.00070 0.00000 -0.12511 -0.12505 -0.06254 D81 2.09850 -0.00047 0.00000 -0.13348 -0.13330 1.96520 D82 2.15863 -0.00112 0.00000 -0.13697 -0.13653 2.02210 D83 -1.96412 -0.00112 0.00000 -0.13147 -0.13164 -2.09576 D84 0.07187 -0.00089 0.00000 -0.13984 -0.13989 -0.06802 D85 -0.20864 0.00111 0.00000 0.16927 0.17014 -0.03850 D86 2.83969 0.00163 0.00000 0.26594 0.26682 3.10651 D87 0.19486 -0.00138 0.00000 -0.16502 -0.16608 0.02878 D88 -2.94806 -0.00052 0.00000 -0.15236 -0.15364 -3.10170 Item Value Threshold Converged? Maximum Force 0.037628 0.000450 NO RMS Force 0.004093 0.000300 NO Maximum Displacement 0.352835 0.001800 NO RMS Displacement 0.093318 0.001200 NO Predicted change in Energy=-8.673439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524832 -0.519427 -0.505144 2 6 0 -1.620439 -1.167541 0.335963 3 6 0 -1.588041 1.539364 0.279824 4 6 0 -2.502381 0.881433 -0.538318 5 1 0 -3.105480 -1.086209 -1.246288 6 1 0 -3.068579 1.407449 -1.319517 7 6 0 0.073187 -0.632911 -0.884467 8 1 0 -0.295203 -1.245971 -1.708438 9 6 0 0.130969 0.798502 -0.874019 10 1 0 -0.130644 1.463253 -1.698249 11 1 0 -1.384954 2.614359 0.157867 12 1 0 -1.502058 -2.263263 0.286112 13 6 0 -1.267095 0.966713 1.617945 14 1 0 -0.290576 1.381075 1.988906 15 1 0 -2.058929 1.324940 2.334452 16 6 0 -1.238232 -0.553449 1.638178 17 1 0 -0.222653 -0.914620 1.958066 18 1 0 -1.962304 -0.931341 2.413096 19 6 0 1.154547 -1.104406 0.023548 20 6 0 1.229875 1.174096 0.054454 21 8 0 1.805979 0.006055 0.591784 22 8 0 1.570066 -2.200855 0.363449 23 8 0 1.722962 2.228555 0.422164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394790 0.000000 3 C 2.394237 2.707681 0.000000 4 C 1.401433 2.395931 1.392208 0.000000 5 H 1.098949 2.171516 3.394889 2.176366 0.000000 6 H 2.161415 3.386488 2.183411 1.098884 2.495006 7 C 2.628016 2.154912 2.972209 3.007758 3.231148 8 H 2.635722 2.437617 3.658238 3.281260 2.852502 9 C 2.987689 2.897726 2.198915 2.655957 3.763686 10 H 3.329663 3.643979 2.458164 2.703533 3.943815 11 H 3.399929 3.793407 1.100787 2.176315 4.315792 12 H 2.170972 1.103226 3.803604 3.401389 2.510910 13 C 2.880628 2.514631 1.490471 2.486498 3.974667 14 H 3.850207 3.316052 2.151612 3.395377 4.947490 15 H 3.417903 3.224700 2.118776 2.940434 4.441915 16 C 2.500066 1.489616 2.519397 2.897256 3.477153 17 H 3.394645 2.156152 3.271517 3.828172 4.313701 18 H 3.000373 2.118287 3.285621 3.505521 3.836916 19 C 3.762917 2.793230 3.817982 4.199092 4.445295 20 C 4.156801 3.699568 2.850415 3.790352 5.059270 21 O 4.498367 3.630856 3.737343 4.539315 5.356677 22 O 4.511080 3.353776 4.895904 5.186377 5.068966 23 O 5.143448 4.766469 3.384965 4.537707 6.089766 6 7 8 9 10 6 H 0.000000 7 C 3.771343 0.000000 8 H 3.857916 1.091092 0.000000 9 C 3.287308 1.432617 2.248944 0.000000 10 H 2.962771 2.257807 2.714236 1.090729 0.000000 11 H 2.544384 3.709096 4.424116 2.580726 2.518631 12 H 4.301879 2.551411 2.543543 3.658837 4.439075 13 C 3.473943 3.258407 4.111614 2.862301 3.540511 14 H 4.320146 3.527710 4.535609 2.951853 3.691537 15 H 3.791793 4.329034 5.105416 3.920087 4.472146 16 C 3.992901 2.844270 3.545240 3.164431 4.052849 17 H 4.922789 2.871737 3.682161 3.328745 4.362498 18 H 4.541606 3.886669 4.457046 4.263716 5.098256 19 C 5.093921 1.488670 2.263093 2.339743 3.348011 20 C 4.518734 2.341960 3.360116 1.486852 2.237542 21 O 5.420175 2.364353 3.357612 2.362670 3.334395 22 O 6.113040 2.501278 2.946820 3.549433 4.535273 23 O 5.163965 3.552046 4.548053 2.501916 2.918509 11 12 13 14 15 11 H 0.000000 12 H 4.880713 0.000000 13 C 2.204645 3.501676 0.000000 14 H 2.464013 4.201000 1.123788 0.000000 15 H 2.618084 4.169053 1.126370 1.802671 0.000000 16 C 3.499694 2.195712 1.520571 2.182532 2.164876 17 H 4.128602 2.500229 2.178521 2.296907 2.920480 18 H 4.241624 2.551451 2.172139 2.884767 2.259718 19 C 4.505143 2.910230 3.563142 3.482618 4.644181 20 C 2.987036 4.396881 2.953366 2.469153 4.004669 21 O 4.144103 4.023226 3.379298 2.870222 4.440030 22 O 5.653379 3.073731 4.433591 4.351359 5.430072 23 O 3.142903 5.531337 3.458696 2.688352 4.333135 16 17 18 19 20 16 C 0.000000 17 H 1.124355 0.000000 18 H 1.125868 1.798254 0.000000 19 C 2.938703 2.382238 3.931240 0.000000 20 C 3.403549 3.177469 4.492890 2.279956 0.000000 21 O 3.267294 2.613373 4.289038 1.407259 1.408879 22 O 3.496486 2.722324 4.276722 1.220815 3.406098 23 O 4.241098 4.002994 5.246898 3.404500 1.220749 21 22 23 21 O 0.000000 22 O 2.231198 0.000000 23 O 2.230509 4.432437 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 -2.250790 -0.843741 -0.624892 2 6 0 -1.263669 -1.387882 0.196657 3 6 0 -1.468697 1.309149 0.072074 4 6 0 -2.351384 0.552382 -0.693700 5 1 0 -2.806405 -1.478902 -1.328846 6 1 0 -2.989035 1.005663 -1.465377 7 6 0 0.331838 -0.744195 -1.100907 8 1 0 -0.011434 -1.409532 -1.894615 9 6 0 0.265341 0.686617 -1.128258 10 1 0 -0.082691 1.303026 -1.958079 11 1 0 -1.364347 2.393768 -0.084275 12 1 0 -1.052389 -2.470347 0.169530 13 6 0 -1.051016 0.803990 1.410678 14 1 0 -0.101429 1.310972 1.733402 15 1 0 -1.844555 1.112836 2.147984 16 6 0 -0.889435 -0.706902 1.467551 17 1 0 0.164592 -0.970355 1.757022 18 1 0 -1.549426 -1.123699 2.278890 19 6 0 1.482210 -1.095355 -0.223714 20 6 0 1.360302 1.181159 -0.252349 21 8 0 2.054792 0.082485 0.291283 22 8 0 2.003467 -2.142072 0.127094 23 8 0 1.772856 2.283992 0.069813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173490 0.8807207 0.6766820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.4265556633 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=895364. SCF Done: E(RAM1) = -0.493068047725E-01 A.U. after 16 cycles Convg = 0.4235D-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 0.001634002 0.005008358 0.000556193 2 6 -0.000668006 -0.003681261 0.000270458 3 6 0.001795470 -0.001609428 -0.000143728 4 6 0.000285996 -0.007036500 -0.003465362 5 1 -0.000850764 0.000206784 0.000319449 6 1 0.000182027 0.002057907 0.000767998 7 6 -0.000415595 0.024358935 0.004110554 8 1 0.001096620 -0.000429289 0.000143688 9 6 0.000495026 -0.019205924 0.002609733 10 1 -0.002353444 -0.000854656 -0.000117585 11 1 -0.000353102 0.000540917 -0.000661332 12 1 0.000624242 -0.000016400 -0.001210919 13 6 0.000610424 0.001171902 0.000005263 14 1 0.000349245 -0.000571471 -0.000054670 15 1 0.000180004 0.000701509 -0.000085218 16 6 0.000312445 0.000484680 -0.000362054 17 1 -0.000218901 -0.000091548 0.000130947 18 1 -0.000244321 0.000383815 0.000091587 19 6 -0.002139181 -0.001031250 -0.001659640 20 6 -0.000982642 -0.000427436 -0.001623457 21 8 0.000911552 -0.000208889 -0.000089488 22 8 0.000057975 -0.000364264 -0.000050041 23 8 -0.000309073 0.000613508 0.000517623 ------------------------------------------------------------------- Cartesian Forces: Max 0.024358935 RMS 0.004045879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017304659 RMS 0.001674728 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 9 11 20 24 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 --- -0.08059 -0.00515 0.00373 0.00628 0.00887 Eigenvalues --- 0.00978 0.01224 0.01534 0.01809 0.02042 Eigenvalues --- 0.02241 0.02571 0.02736 0.02959 0.03143 Eigenvalues --- 0.03251 0.03367 0.03521 0.03614 0.03699 Eigenvalues --- 0.03796 0.04027 0.04163 0.04782 0.06280 Eigenvalues --- 0.06544 0.06881 0.07212 0.07381 0.07498 Eigenvalues --- 0.08187 0.08991 0.09968 0.10549 0.12170 Eigenvalues --- 0.12877 0.14352 0.15915 0.17054 0.22762 Eigenvalues --- 0.26136 0.26776 0.29424 0.29590 0.29987 Eigenvalues --- 0.31900 0.31914 0.32175 0.32285 0.32357 Eigenvalues --- 0.33128 0.33322 0.33749 0.37065 0.37208 Eigenvalues --- 0.38438 0.41090 0.42917 0.47145 0.52053 Eigenvalues --- 0.59357 1.18668 1.19480 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57389 -0.49974 -0.24676 -0.13460 0.12659 R7 R13 D6 D64 D74 1 0.12330 0.12135 0.11263 -0.11093 0.11089 RFO step: Lambda0=1.542149344D-06 Lambda=-5.19575218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07684522 RMS(Int)= 0.00280679 Iteration 2 RMS(Cart)= 0.00347746 RMS(Int)= 0.00068154 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00068151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63577 -0.00017 0.00000 0.00752 0.00832 2.64409 R2 2.64832 -0.00570 0.00000 -0.01102 -0.00988 2.63844 R3 2.07671 0.00013 0.00000 0.00327 0.00327 2.07998 R4 4.07219 -0.00094 0.00000 -0.00226 -0.00397 4.06822 R5 2.08479 -0.00080 0.00000 -0.00722 -0.00642 2.07837 R6 2.81497 0.00036 0.00000 0.00887 0.00866 2.82362 R7 2.63089 -0.00016 0.00000 0.00104 0.00127 2.63216 R8 4.15535 -0.00318 0.00000 0.00787 0.00829 4.16364 R9 2.08019 0.00054 0.00000 0.00247 0.00247 2.08266 R10 2.81658 -0.00073 0.00000 -0.00422 -0.00413 2.81245 R11 2.07659 0.00035 0.00000 0.00225 0.00225 2.07884 R12 2.06187 -0.00024 0.00000 0.00501 0.00501 2.06688 R13 2.70725 -0.01730 0.00000 -0.10682 -0.10809 2.59916 R14 4.82147 0.00084 0.00000 0.00336 0.00354 4.82501 R15 2.81318 -0.00147 0.00000 -0.00058 -0.00060 2.81257 R16 2.06118 0.00013 0.00000 0.00587 0.00587 2.06705 R17 2.80974 -0.00079 0.00000 0.00563 0.00541 2.81516 R18 2.12365 0.00007 0.00000 -0.00168 -0.00168 2.12197 R19 2.12853 0.00004 0.00000 0.00014 0.00014 2.12867 R20 2.87346 -0.00023 0.00000 0.01013 0.00998 2.88344 R21 2.12472 -0.00013 0.00000 -0.00210 -0.00210 2.12263 R22 2.12758 0.00009 0.00000 -0.00042 -0.00042 2.12716 R23 2.65933 -0.00114 0.00000 0.00441 0.00480 2.66413 R24 2.30701 0.00033 0.00000 -0.00071 -0.00071 2.30630 R25 2.66240 -0.00086 0.00000 0.00676 0.00700 2.66940 R26 2.30688 0.00056 0.00000 0.00003 0.00003 2.30691 A1 2.05824 0.00029 0.00000 0.00425 0.00395 2.06219 A2 2.10556 0.00029 0.00000 -0.02187 -0.02158 2.08398 A3 2.10370 -0.00067 0.00000 0.01632 0.01629 2.11999 A4 1.62362 -0.00067 0.00000 -0.00553 -0.00566 1.61796 A5 2.09883 -0.00046 0.00000 -0.00574 -0.00517 2.09366 A6 2.09668 0.00061 0.00000 -0.00205 -0.00226 2.09442 A7 1.76314 -0.00140 0.00000 0.00304 0.00191 1.76505 A8 2.00580 0.00021 0.00000 0.00648 0.00633 2.01213 A9 1.61665 -0.00048 0.00000 0.01187 0.01096 1.62761 A10 2.11480 -0.00110 0.00000 -0.00919 -0.00846 2.10634 A11 2.07995 0.00149 0.00000 -0.00293 -0.00369 2.07626 A12 1.69780 0.00071 0.00000 -0.02179 -0.02154 1.67626 A13 1.74499 -0.00067 0.00000 0.00066 0.00136 1.74635 A14 2.02077 -0.00023 0.00000 0.01531 0.01533 2.03610 A15 2.05895 -0.00020 0.00000 -0.00924 -0.01015 2.04880 A16 2.07952 0.00211 0.00000 0.06885 0.06940 2.14891 A17 2.12933 -0.00195 0.00000 -0.05599 -0.05583 2.07350 A18 1.59373 -0.00030 0.00000 0.02895 0.02871 1.62245 A19 1.84986 0.00147 0.00000 -0.01243 -0.01335 1.83651 A20 1.71821 -0.00110 0.00000 -0.04392 -0.04301 1.67520 A21 2.19018 -0.00076 0.00000 0.02416 0.02466 2.21484 A22 1.34793 -0.00020 0.00000 0.03973 0.03953 1.38747 A23 2.12694 -0.00181 0.00000 -0.04047 -0.04029 2.08666 A24 2.29164 0.00115 0.00000 -0.01679 -0.01875 2.27290 A25 1.85741 0.00242 0.00000 0.02452 0.02362 1.88104 A26 1.53704 -0.00154 0.00000 -0.06779 -0.06680 1.47024 A27 1.88487 0.00182 0.00000 0.03083 0.02887 1.91374 A28 1.57448 -0.00088 0.00000 -0.00744 -0.00635 1.56812 A29 1.73655 -0.00136 0.00000 -0.02548 -0.02480 1.71175 A30 2.20652 -0.00141 0.00000 -0.00656 -0.00666 2.19986 A31 1.86164 0.00157 0.00000 0.00882 0.00907 1.87071 A32 2.08886 0.00000 0.00000 -0.00238 -0.00246 2.08640 A33 1.91963 0.00072 0.00000 0.00966 0.01026 1.92990 A34 1.87290 0.00001 0.00000 -0.00082 -0.00077 1.87213 A35 1.98246 -0.00128 0.00000 -0.01538 -0.01654 1.96593 A36 1.85837 -0.00019 0.00000 0.00290 0.00271 1.86107 A37 1.92595 -0.00010 0.00000 0.00208 0.00212 1.92807 A38 1.89952 0.00091 0.00000 0.00253 0.00316 1.90267 A39 1.97756 -0.00075 0.00000 0.00071 -0.00054 1.97702 A40 1.92629 0.00026 0.00000 0.00423 0.00440 1.93069 A41 1.87372 0.00038 0.00000 -0.00347 -0.00289 1.87083 A42 1.91992 -0.00007 0.00000 -0.00657 -0.00633 1.91358 A43 1.90976 0.00033 0.00000 -0.00312 -0.00261 1.90714 A44 1.85174 -0.00009 0.00000 0.00882 0.00863 1.86037 A45 1.90988 -0.00031 0.00000 -0.01457 -0.01572 1.89416 A46 2.34832 -0.00002 0.00000 0.00528 0.00516 2.35348 A47 2.02498 0.00033 0.00000 0.00947 0.00948 2.03446 A48 1.90811 -0.00014 0.00000 -0.00702 -0.00809 1.90002 A49 2.35298 -0.00016 0.00000 0.00371 0.00425 2.35722 A50 2.02203 0.00030 0.00000 0.00330 0.00384 2.02587 A51 1.88695 -0.00356 0.00000 -0.01477 -0.01527 1.87168 D1 -1.22540 0.00213 0.00000 0.00937 0.01062 -1.21478 D2 -2.98640 0.00118 0.00000 0.00739 0.00771 -2.97870 D3 0.60017 0.00020 0.00000 0.00913 0.00895 0.60912 D4 1.72782 0.00149 0.00000 0.00348 0.00473 1.73255 D5 -0.03318 0.00054 0.00000 0.00150 0.00181 -0.03137 D6 -2.72979 -0.00044 0.00000 0.00324 0.00305 -2.72674 D7 -0.01079 -0.00028 0.00000 -0.02584 -0.02563 -0.03642 D8 2.94706 -0.00073 0.00000 -0.01068 -0.00979 2.93726 D9 -2.96422 0.00025 0.00000 -0.01566 -0.01532 -2.97953 D10 -0.00637 -0.00020 0.00000 -0.00050 0.00052 -0.00585 D11 -1.14270 0.00013 0.00000 0.03791 0.03746 -1.10524 D12 1.08494 -0.00042 0.00000 0.07164 0.07144 1.15638 D13 3.00251 0.00216 0.00000 0.07895 0.07865 3.08116 D14 3.02000 -0.00007 0.00000 0.04092 0.04093 3.06093 D15 -1.03554 -0.00062 0.00000 0.07465 0.07491 -0.96064 D16 0.88202 0.00196 0.00000 0.08196 0.08212 0.96415 D17 -0.53462 0.00012 0.00000 0.05520 0.05533 -0.47928 D18 -2.69646 0.00056 0.00000 0.06007 0.06068 -2.63579 D19 1.57597 0.00033 0.00000 0.04933 0.04974 1.62571 D20 1.21232 -0.00137 0.00000 0.04988 0.04909 1.26141 D21 -0.94953 -0.00092 0.00000 0.05475 0.05443 -0.89510 D22 -2.96028 -0.00116 0.00000 0.04401 0.04350 -2.91678 D23 3.02943 -0.00064 0.00000 0.05970 0.05920 3.08863 D24 0.86758 -0.00020 0.00000 0.06457 0.06454 0.93212 D25 -1.14317 -0.00043 0.00000 0.05383 0.05361 -1.08956 D26 1.18336 -0.00103 0.00000 -0.02078 -0.02081 1.16255 D27 -1.76893 -0.00102 0.00000 -0.05047 -0.04970 -1.81863 D28 2.93102 -0.00066 0.00000 -0.04049 -0.04068 2.89034 D29 -0.02127 -0.00065 0.00000 -0.07019 -0.06957 -0.09084 D30 -0.61367 -0.00024 0.00000 -0.02795 -0.02810 -0.64177 D31 2.71722 -0.00023 0.00000 -0.05764 -0.05699 2.66023 D32 -0.99526 0.00003 0.00000 0.07657 0.07729 -0.91797 D33 1.25131 -0.00138 0.00000 0.07451 0.07514 1.32644 D34 -2.93437 -0.00169 0.00000 0.06804 0.06927 -2.86510 D35 -3.12251 0.00114 0.00000 0.08671 0.08688 -3.03563 D36 -0.87594 -0.00027 0.00000 0.08465 0.08472 -0.79122 D37 1.22157 -0.00057 0.00000 0.07818 0.07886 1.30043 D38 1.10321 0.00135 0.00000 0.07640 0.07628 1.17950 D39 -2.93341 -0.00006 0.00000 0.07434 0.07413 -2.85928 D40 -0.83589 -0.00037 0.00000 0.06787 0.06826 -0.76763 D41 2.79695 -0.00061 0.00000 0.08782 0.08752 2.88447 D42 -1.47154 -0.00045 0.00000 0.09580 0.09567 -1.37587 D43 0.62868 -0.00009 0.00000 0.08893 0.08903 0.71772 D44 1.07403 -0.00004 0.00000 0.07426 0.07482 1.14885 D45 3.08872 0.00011 0.00000 0.08224 0.08297 -3.11149 D46 -1.09424 0.00047 0.00000 0.07536 0.07634 -1.01790 D47 -0.72661 -0.00044 0.00000 0.09444 0.09444 -0.63218 D48 1.28808 -0.00028 0.00000 0.10241 0.10259 1.39067 D49 -2.89488 0.00008 0.00000 0.09554 0.09596 -2.79893 D50 -0.05100 0.00005 0.00000 -0.08980 -0.08997 -0.14097 D51 -1.86880 0.00043 0.00000 -0.10234 -0.10216 -1.97096 D52 1.80184 -0.00008 0.00000 -0.10226 -0.10219 1.69966 D53 1.75558 0.00048 0.00000 -0.05048 -0.05105 1.70453 D54 -0.06222 0.00086 0.00000 -0.06303 -0.06324 -0.12547 D55 -2.67477 0.00036 0.00000 -0.06294 -0.06327 -2.73804 D56 -0.08349 0.00052 0.00000 -0.12647 -0.12601 -0.20950 D57 -1.90129 0.00090 0.00000 -0.13901 -0.13821 -2.03950 D58 1.76935 0.00039 0.00000 -0.13893 -0.13823 1.63112 D59 -1.86801 -0.00018 0.00000 -0.04561 -0.04579 -1.91380 D60 2.59737 0.00020 0.00000 -0.05815 -0.05798 2.53939 D61 -0.01517 -0.00031 0.00000 -0.05807 -0.05801 -0.07318 D62 -1.87796 -0.00131 0.00000 0.10412 0.10547 -1.77250 D63 1.25931 -0.00105 0.00000 0.16236 0.16365 1.42296 D64 2.71454 0.00016 0.00000 0.10679 0.10597 2.82051 D65 -0.43137 0.00042 0.00000 0.16503 0.16416 -0.26722 D66 0.03347 0.00050 0.00000 0.08114 0.08094 0.11441 D67 -3.11244 0.00076 0.00000 0.13938 0.13912 -2.97332 D68 -2.28308 -0.00070 0.00000 0.11859 0.12004 -2.16305 D69 0.85419 -0.00044 0.00000 0.17682 0.17822 1.03241 D70 1.94969 0.00196 0.00000 0.04346 0.04112 1.99081 D71 -1.20599 0.00170 0.00000 0.04311 0.04167 -1.16433 D72 -0.00770 0.00003 0.00000 0.01726 0.01688 0.00918 D73 3.11980 -0.00023 0.00000 0.01691 0.01742 3.13723 D74 -2.66289 0.00013 0.00000 0.01918 0.01870 -2.64419 D75 0.46462 -0.00013 0.00000 0.01883 0.01924 0.48386 D76 -0.06302 0.00022 0.00000 -0.09224 -0.09176 -0.15478 D77 2.10230 -0.00004 0.00000 -0.09121 -0.09122 2.01108 D78 -2.15314 0.00000 0.00000 -0.08611 -0.08593 -2.23907 D79 -2.22787 0.00030 0.00000 -0.09519 -0.09467 -2.32253 D80 -0.06254 0.00004 0.00000 -0.09415 -0.09413 -0.15667 D81 1.96520 0.00008 0.00000 -0.08906 -0.08884 1.87636 D82 2.02210 0.00005 0.00000 -0.10134 -0.10101 1.92109 D83 -2.09576 -0.00022 0.00000 -0.10031 -0.10047 -2.19623 D84 -0.06802 -0.00018 0.00000 -0.09522 -0.09518 -0.16320 D85 -0.03850 -0.00035 0.00000 -0.06994 -0.06803 -0.10653 D86 3.10651 -0.00055 0.00000 -0.11612 -0.11414 2.99237 D87 0.02878 0.00021 0.00000 0.03341 0.03345 0.06224 D88 -3.10170 0.00041 0.00000 0.03365 0.03300 -3.06870 Item Value Threshold Converged? Maximum Force 0.017305 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.406647 0.001800 NO RMS Displacement 0.076542 0.001200 NO Predicted change in Energy=-2.770185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518113 -0.530155 -0.477194 2 6 0 -1.580999 -1.148503 0.357796 3 6 0 -1.601169 1.546677 0.247146 4 6 0 -2.514340 0.863988 -0.552956 5 1 0 -3.100082 -1.142336 -1.182913 6 1 0 -3.078056 1.426287 -1.312041 7 6 0 0.065334 -0.608551 -0.919951 8 1 0 -0.312606 -1.205990 -1.754520 9 6 0 0.139499 0.763246 -0.853243 10 1 0 -0.067784 1.459514 -1.670993 11 1 0 -1.382195 2.611759 0.067530 12 1 0 -1.452829 -2.240366 0.325691 13 6 0 -1.304491 1.024318 1.608805 14 1 0 -0.377547 1.504550 2.022390 15 1 0 -2.155017 1.335150 2.278774 16 6 0 -1.177185 -0.495897 1.639850 17 1 0 -0.126223 -0.781203 1.915089 18 1 0 -1.844141 -0.908140 2.447500 19 6 0 1.131386 -1.164422 -0.042610 20 6 0 1.189184 1.099035 0.149086 21 8 0 1.735276 -0.100312 0.657759 22 8 0 1.595860 -2.276766 0.148261 23 8 0 1.661422 2.133920 0.592114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399194 0.000000 3 C 2.382999 2.697526 0.000000 4 C 1.396205 2.398065 1.392879 0.000000 5 H 1.100678 2.163662 3.394496 2.182951 0.000000 6 H 2.199584 3.414539 2.150990 1.100076 2.571961 7 C 2.622285 2.152811 2.963841 2.992954 3.220859 8 H 2.636774 2.464549 3.639263 3.252107 2.846191 9 C 2.979463 2.842800 2.203303 2.672674 3.772905 10 H 3.374619 3.634221 2.457260 2.755050 4.025255 11 H 3.385064 3.776685 1.102094 2.172892 4.313696 12 H 2.168934 1.099828 3.790761 3.396445 2.488975 13 C 2.870654 2.522426 1.488284 2.482468 3.963865 14 H 3.869104 3.355274 2.156505 3.407141 4.969122 15 H 3.347620 3.191894 2.116365 2.893061 4.360546 16 C 2.506219 1.494196 2.508285 2.906143 3.476119 17 H 3.392224 2.162509 3.221261 3.808018 4.309509 18 H 3.025053 2.119878 3.305559 3.548569 3.848654 19 C 3.729611 2.741826 3.860165 4.203120 4.382476 20 C 4.097626 3.573360 2.827732 3.776798 5.019538 21 O 4.423144 3.490897 3.743400 4.522715 5.277743 22 O 4.512939 3.377768 4.984926 5.220133 5.011070 23 O 5.070427 4.619794 3.332919 4.512305 6.046196 6 7 8 9 10 6 H 0.000000 7 C 3.764997 0.000000 8 H 3.843486 1.093745 0.000000 9 C 3.317044 1.375419 2.212372 0.000000 10 H 3.031780 2.204241 2.678027 1.093834 0.000000 11 H 2.486867 3.666177 4.363381 2.565224 2.465321 12 H 4.332190 2.553285 2.587918 3.598205 4.426535 13 C 3.440705 3.307157 4.155727 2.866172 3.532126 14 H 4.291539 3.649481 4.649333 3.014322 3.706624 15 H 3.708674 4.351985 5.110708 3.924463 4.469080 16 C 4.002719 2.847652 3.574000 3.087816 4.002010 17 H 4.899051 2.846744 3.698812 3.181130 4.228973 18 H 4.594154 3.882728 4.482331 4.198007 5.071807 19 C 5.103198 1.488350 2.239973 2.314491 3.312806 20 C 4.522314 2.306887 3.345479 1.489716 2.241116 21 O 5.420220 2.352910 3.351931 2.361221 3.332742 22 O 6.139265 2.503303 2.899893 3.516485 4.476291 23 O 5.156472 3.514966 4.534146 2.506801 2.926880 11 12 13 14 15 11 H 0.000000 12 H 4.859501 0.000000 13 C 2.213941 3.510918 0.000000 14 H 2.461038 4.249637 1.122898 0.000000 15 H 2.667693 4.134237 1.126442 1.803837 0.000000 16 C 3.488803 2.201400 1.525852 2.188046 2.171892 17 H 4.062405 2.532830 2.177621 2.302031 2.954188 18 H 4.274031 2.535750 2.174633 2.855291 2.271005 19 C 4.537595 2.823379 3.667595 3.696555 4.736785 20 C 2.984456 4.261809 2.890463 2.475552 3.971776 21 O 4.174006 3.854104 3.377790 2.983592 4.452260 22 O 5.724771 3.054065 4.630592 4.658868 5.626198 23 O 3.125239 5.376236 3.325885 2.568889 4.248301 16 17 18 19 20 16 C 0.000000 17 H 1.123245 0.000000 18 H 1.125644 1.803003 0.000000 19 C 2.933785 2.358182 3.888456 0.000000 20 C 3.219610 2.895575 4.302618 2.272295 0.000000 21 O 3.098939 2.347268 4.082644 1.409798 1.412586 22 O 3.617473 2.885127 4.358124 1.220441 3.400208 23 O 4.008912 3.666590 4.998556 3.400423 1.220766 21 22 23 21 O 0.000000 22 O 2.239638 0.000000 23 O 2.236416 4.433447 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 -2.128510 -1.127944 -0.492610 2 6 0 -1.065082 -1.437051 0.362561 3 6 0 -1.614381 1.164365 -0.093013 4 6 0 -2.399253 0.217855 -0.747387 5 1 0 -2.599753 -1.930158 -1.080721 6 1 0 -3.083503 0.553685 -1.540600 7 6 0 0.406692 -0.774792 -1.062180 8 1 0 0.128882 -1.541620 -1.790928 9 6 0 0.213415 0.582142 -1.176859 10 1 0 -0.149264 1.107795 -2.064905 11 1 0 -1.612879 2.216830 -0.420010 12 1 0 -0.727125 -2.478703 0.464387 13 6 0 -1.182400 0.899232 1.306303 14 1 0 -0.355596 1.598587 1.603285 15 1 0 -2.057643 1.131863 1.976157 16 6 0 -0.759822 -0.550403 1.525873 17 1 0 0.334089 -0.590766 1.777682 18 1 0 -1.309939 -0.967111 2.415142 19 6 0 1.585537 -0.992901 -0.180171 20 6 0 1.205672 1.244962 -0.285035 21 8 0 1.989859 0.252128 0.343239 22 8 0 2.263589 -1.960145 0.126685 23 8 0 1.479244 2.401367 -0.005472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293999 0.8897233 0.6846022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.8771113297 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=895364. SCF Done: E(RAM1) = -0.465269538846E-01 A.U. after 16 cycles Convg = 0.4905D-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 0.003543338 -0.006275374 0.000965981 2 6 -0.009659120 0.002163450 0.002473034 3 6 -0.001798648 0.001911430 0.000825696 4 6 0.003560568 0.004854880 0.000522037 5 1 -0.000936720 0.002139234 0.000126242 6 1 -0.001087347 -0.004514781 -0.001485483 7 6 -0.002760860 -0.034374964 -0.004507516 8 1 -0.000956303 -0.000085239 -0.000094153 9 6 0.006153778 0.035653079 -0.001396423 10 1 -0.003402873 0.001367419 0.001726922 11 1 -0.000885791 -0.000045657 0.001081246 12 1 0.001251534 -0.001784953 -0.000923293 13 6 0.001085976 -0.003269410 -0.001005288 14 1 0.000385040 -0.000719484 -0.000046816 15 1 0.000423962 0.000412963 -0.000071074 16 6 -0.002030663 0.001806521 -0.002140603 17 1 -0.000918621 -0.000915344 0.001246038 18 1 0.000219839 0.000482839 0.000066936 19 6 0.003845567 -0.002930562 0.001422666 20 6 0.003519717 0.002903743 0.002079402 21 8 0.002740029 0.001170923 -0.002509025 22 8 -0.001848120 0.000927446 0.001709738 23 8 -0.000444283 -0.000878160 -0.000066265 ------------------------------------------------------------------- Cartesian Forces: Max 0.035653079 RMS 0.006459507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030583130 RMS 0.002961244 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 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 --- -0.08056 -0.00344 0.00373 0.00727 0.00886 Eigenvalues --- 0.00990 0.01224 0.01566 0.01808 0.02064 Eigenvalues --- 0.02235 0.02582 0.02760 0.02966 0.03144 Eigenvalues --- 0.03242 0.03362 0.03508 0.03621 0.03697 Eigenvalues --- 0.03794 0.04031 0.04182 0.04771 0.06279 Eigenvalues --- 0.06644 0.06878 0.07227 0.07433 0.07717 Eigenvalues --- 0.08189 0.08996 0.09952 0.10561 0.12112 Eigenvalues --- 0.12957 0.14334 0.15845 0.17065 0.23446 Eigenvalues --- 0.26116 0.26763 0.29461 0.29603 0.30278 Eigenvalues --- 0.31898 0.31912 0.32175 0.32285 0.32358 Eigenvalues --- 0.33122 0.33310 0.34266 0.37043 0.37206 Eigenvalues --- 0.38420 0.41019 0.42956 0.47086 0.52025 Eigenvalues --- 0.60113 1.18663 1.19478 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 0.57360 0.49843 0.24695 0.13426 -0.12929 R7 R13 D6 D74 D64 1 -0.12435 -0.12220 -0.11236 -0.11156 0.10965 RFO step: Lambda0=3.784338197D-06 Lambda=-6.59501909D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.08064085 RMS(Int)= 0.00323010 Iteration 2 RMS(Cart)= 0.00376325 RMS(Int)= 0.00107860 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00107859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64409 -0.00346 0.00000 -0.01058 -0.01030 2.63379 R2 2.63844 0.00390 0.00000 -0.01191 -0.01086 2.62758 R3 2.07998 -0.00078 0.00000 -0.00092 -0.00092 2.07906 R4 4.06822 0.00317 0.00000 0.06442 0.06141 4.12964 R5 2.07837 0.00202 0.00000 0.00676 0.00836 2.08674 R6 2.82362 -0.00072 0.00000 -0.01001 -0.00993 2.81369 R7 2.63216 0.00160 0.00000 0.01483 0.01553 2.64769 R8 4.16364 0.00051 0.00000 -0.12887 -0.12830 4.03534 R9 2.08266 -0.00040 0.00000 -0.00190 -0.00190 2.08076 R10 2.81245 0.00038 0.00000 0.00113 0.00144 2.81389 R11 2.07884 -0.00073 0.00000 -0.00136 -0.00136 2.07748 R12 2.06688 0.00045 0.00000 -0.00734 -0.00734 2.05954 R13 2.59916 0.03058 0.00000 0.12798 0.12614 2.72530 R14 4.82501 0.00042 0.00000 0.06199 0.06270 4.88771 R15 2.81257 0.00322 0.00000 -0.00656 -0.00632 2.80625 R16 2.06705 0.00022 0.00000 -0.00463 -0.00463 2.06242 R17 2.81516 0.00249 0.00000 0.00126 0.00078 2.81593 R18 2.12197 -0.00001 0.00000 -0.00124 -0.00124 2.12073 R19 2.12867 -0.00025 0.00000 0.00114 0.00114 2.12981 R20 2.88344 -0.00058 0.00000 -0.01194 -0.01168 2.87177 R21 2.12263 -0.00032 0.00000 0.00209 0.00209 2.12472 R22 2.12716 -0.00026 0.00000 -0.00092 -0.00092 2.12624 R23 2.66413 0.00414 0.00000 0.00134 0.00190 2.66604 R24 2.30630 -0.00128 0.00000 -0.00060 -0.00060 2.30570 R25 2.66940 0.00287 0.00000 -0.00784 -0.00771 2.66169 R26 2.30691 -0.00094 0.00000 -0.00014 -0.00014 2.30677 A1 2.06219 0.00096 0.00000 0.00325 0.00281 2.06499 A2 2.08398 0.00177 0.00000 0.04629 0.04636 2.13034 A3 2.11999 -0.00242 0.00000 -0.04510 -0.04521 2.07478 A4 1.61796 -0.00124 0.00000 -0.05476 -0.05647 1.56150 A5 2.09366 0.00165 0.00000 0.01785 0.01779 2.11145 A6 2.09442 -0.00125 0.00000 0.01096 0.00980 2.10422 A7 1.76505 0.00289 0.00000 -0.00991 -0.00988 1.75518 A8 2.01213 -0.00019 0.00000 -0.00024 -0.00122 2.01091 A9 1.62761 -0.00028 0.00000 0.03150 0.03236 1.65997 A10 2.10634 0.00205 0.00000 0.00534 0.00551 2.11185 A11 2.07626 -0.00314 0.00000 -0.02600 -0.02689 2.04938 A12 1.67626 -0.00215 0.00000 -0.02406 -0.02313 1.65313 A13 1.74635 0.00269 0.00000 0.02276 0.02144 1.76779 A14 2.03610 0.00103 0.00000 0.00912 0.00934 2.04544 A15 2.04880 0.00106 0.00000 0.00771 0.00788 2.05668 A16 2.14891 -0.00507 0.00000 -0.09075 -0.09128 2.05763 A17 2.07350 0.00425 0.00000 0.08672 0.08672 2.16022 A18 1.62245 -0.00102 0.00000 -0.01657 -0.01609 1.60636 A19 1.83651 -0.00188 0.00000 0.00017 -0.00163 1.83489 A20 1.67520 0.00352 0.00000 0.00215 0.00279 1.67799 A21 2.21484 0.00196 0.00000 0.00833 0.00908 2.22392 A22 1.38747 -0.00095 0.00000 0.02672 0.02809 1.41556 A23 2.08666 0.00178 0.00000 0.01742 0.01738 2.10403 A24 2.27290 -0.00145 0.00000 -0.01166 -0.01645 2.25645 A25 1.88104 -0.00377 0.00000 -0.01758 -0.01807 1.86296 A26 1.47024 0.00348 0.00000 -0.03139 -0.02984 1.44040 A27 1.91374 -0.00423 0.00000 -0.03481 -0.03878 1.87496 A28 1.56812 -0.00034 0.00000 -0.02673 -0.02596 1.54216 A29 1.71175 0.00449 0.00000 0.09512 0.09648 1.80823 A30 2.19986 0.00216 0.00000 -0.00872 -0.00929 2.19057 A31 1.87071 -0.00220 0.00000 -0.02216 -0.02105 1.84966 A32 2.08640 0.00036 0.00000 0.02094 0.02025 2.10665 A33 1.92990 -0.00055 0.00000 0.01144 0.01150 1.94140 A34 1.87213 -0.00036 0.00000 -0.01752 -0.01683 1.85531 A35 1.96593 0.00177 0.00000 0.00327 0.00202 1.96795 A36 1.86107 0.00030 0.00000 0.00641 0.00628 1.86735 A37 1.92807 0.00018 0.00000 -0.00168 -0.00145 1.92663 A38 1.90267 -0.00147 0.00000 -0.00241 -0.00203 1.90064 A39 1.97702 0.00148 0.00000 0.00119 0.00023 1.97725 A40 1.93069 -0.00001 0.00000 -0.00909 -0.00841 1.92228 A41 1.87083 -0.00055 0.00000 0.02050 0.02034 1.89117 A42 1.91358 -0.00015 0.00000 0.00044 -0.00002 1.91357 A43 1.90714 -0.00065 0.00000 0.00426 0.00510 1.91224 A44 1.86037 -0.00025 0.00000 -0.01798 -0.01804 1.84233 A45 1.89416 -0.00013 0.00000 0.00931 0.00901 1.90317 A46 2.35348 0.00041 0.00000 -0.00160 -0.00169 2.35179 A47 2.03446 -0.00030 0.00000 -0.00903 -0.00899 2.02546 A48 1.90002 -0.00038 0.00000 0.01189 0.01081 1.91083 A49 2.35722 0.00036 0.00000 -0.00805 -0.00753 2.34969 A50 2.02587 0.00003 0.00000 -0.00375 -0.00322 2.02266 A51 1.87168 0.00668 0.00000 0.01816 0.01813 1.88981 D1 -1.21478 -0.00328 0.00000 0.01860 0.01980 -1.19498 D2 -2.97870 -0.00041 0.00000 0.04840 0.04985 -2.92884 D3 0.60912 -0.00090 0.00000 -0.02416 -0.02435 0.58477 D4 1.73255 -0.00181 0.00000 0.03838 0.03905 1.77160 D5 -0.03137 0.00106 0.00000 0.06818 0.06910 0.03773 D6 -2.72674 0.00057 0.00000 -0.00438 -0.00510 -2.73184 D7 -0.03642 0.00018 0.00000 -0.01567 -0.01596 -0.05238 D8 2.93726 0.00235 0.00000 0.01888 0.01632 2.95358 D9 -2.97953 -0.00182 0.00000 -0.04669 -0.04511 -3.02464 D10 -0.00585 0.00036 0.00000 -0.01214 -0.01283 -0.01868 D11 -1.10524 -0.00035 0.00000 0.10155 0.10142 -1.00382 D12 1.15638 0.00082 0.00000 0.10401 0.10446 1.26084 D13 3.08116 -0.00242 0.00000 0.08616 0.08592 -3.11611 D14 3.06093 0.00076 0.00000 0.10614 0.10600 -3.11626 D15 -0.96064 0.00193 0.00000 0.10859 0.10904 -0.85160 D16 0.96415 -0.00131 0.00000 0.09074 0.09050 1.05464 D17 -0.47928 0.00038 0.00000 0.08317 0.08325 -0.39603 D18 -2.63579 -0.00051 0.00000 0.08867 0.08950 -2.54629 D19 1.62571 0.00010 0.00000 0.10322 0.10401 1.72972 D20 1.26141 0.00032 0.00000 0.01499 0.01266 1.27407 D21 -0.89510 -0.00058 0.00000 0.02050 0.01892 -0.87618 D22 -2.91678 0.00004 0.00000 0.03505 0.03342 -2.88336 D23 3.08863 -0.00056 0.00000 0.00956 0.00862 3.09725 D24 0.93212 -0.00145 0.00000 0.01506 0.01487 0.94699 D25 -1.08956 -0.00084 0.00000 0.02962 0.02937 -1.06019 D26 1.16255 0.00404 0.00000 0.04606 0.04414 1.20669 D27 -1.81863 0.00288 0.00000 0.03037 0.02799 -1.79064 D28 2.89034 0.00166 0.00000 0.03786 0.03777 2.92811 D29 -0.09084 0.00050 0.00000 0.02218 0.02162 -0.06922 D30 -0.64177 0.00169 0.00000 0.00628 0.00660 -0.63517 D31 2.66023 0.00053 0.00000 -0.00940 -0.00955 2.65068 D32 -0.91797 0.00076 0.00000 0.10803 0.10702 -0.81094 D33 1.32644 0.00179 0.00000 0.07649 0.07698 1.40342 D34 -2.86510 0.00245 0.00000 0.10082 0.10134 -2.76376 D35 -3.03563 -0.00099 0.00000 0.10078 0.09972 -2.93590 D36 -0.79122 0.00004 0.00000 0.06924 0.06968 -0.72154 D37 1.30043 0.00070 0.00000 0.09357 0.09404 1.39447 D38 1.17950 -0.00209 0.00000 0.09261 0.09166 1.27116 D39 -2.85928 -0.00106 0.00000 0.06108 0.06162 -2.79766 D40 -0.76763 -0.00039 0.00000 0.08541 0.08598 -0.68165 D41 2.88447 -0.00075 0.00000 0.06340 0.06289 2.94736 D42 -1.37587 -0.00089 0.00000 0.06712 0.06674 -1.30913 D43 0.71772 -0.00188 0.00000 0.05452 0.05445 0.77216 D44 1.14885 -0.00115 0.00000 0.02002 0.02038 1.16923 D45 -3.11149 -0.00129 0.00000 0.02374 0.02423 -3.08726 D46 -1.01790 -0.00228 0.00000 0.01114 0.01194 -1.00596 D47 -0.63218 -0.00045 0.00000 0.03264 0.03248 -0.59970 D48 1.39067 -0.00059 0.00000 0.03636 0.03633 1.42700 D49 -2.79893 -0.00158 0.00000 0.02376 0.02403 -2.77489 D50 -0.14097 -0.00009 0.00000 -0.11826 -0.11808 -0.25904 D51 -1.97096 0.00274 0.00000 -0.04754 -0.04712 -2.01808 D52 1.69966 0.00225 0.00000 -0.03438 -0.03427 1.66539 D53 1.70453 -0.00211 0.00000 -0.13628 -0.13671 1.56781 D54 -0.12547 0.00072 0.00000 -0.06556 -0.06575 -0.19122 D55 -2.73804 0.00024 0.00000 -0.05240 -0.05290 -2.79094 D56 -0.20950 -0.00118 0.00000 -0.17886 -0.17723 -0.38673 D57 -2.03950 0.00165 0.00000 -0.10814 -0.10627 -2.14577 D58 1.63112 0.00116 0.00000 -0.09498 -0.09342 1.53770 D59 -1.91380 -0.00197 0.00000 -0.11466 -0.11441 -2.02821 D60 2.53939 0.00086 0.00000 -0.04394 -0.04345 2.49594 D61 -0.07318 0.00038 0.00000 -0.03078 -0.03060 -0.10378 D62 -1.77250 -0.00017 0.00000 0.01488 0.01612 -1.75638 D63 1.42296 0.00011 0.00000 0.04760 0.04819 1.47115 D64 2.82051 -0.00135 0.00000 0.02987 0.03026 2.85077 D65 -0.26722 -0.00106 0.00000 0.06259 0.06233 -0.20488 D66 0.11441 -0.00169 0.00000 0.01208 0.01154 0.12595 D67 -2.97332 -0.00140 0.00000 0.04480 0.04361 -2.92971 D68 -2.16305 -0.00078 0.00000 0.03745 0.03997 -2.12307 D69 1.03241 -0.00050 0.00000 0.07017 0.07204 1.10446 D70 1.99081 -0.00258 0.00000 0.03379 0.03001 2.02082 D71 -1.16433 -0.00226 0.00000 0.04275 0.03940 -1.12493 D72 0.00918 0.00086 0.00000 0.04005 0.04042 0.04960 D73 3.13723 0.00118 0.00000 0.04902 0.04981 -3.09615 D74 -2.64419 -0.00030 0.00000 0.06168 0.06228 -2.58191 D75 0.48386 0.00001 0.00000 0.07064 0.07167 0.55553 D76 -0.15478 -0.00021 0.00000 -0.09860 -0.09917 -0.25395 D77 2.01108 0.00074 0.00000 -0.10928 -0.10999 1.90110 D78 -2.23907 -0.00002 0.00000 -0.12824 -0.12880 -2.36787 D79 -2.32253 -0.00093 0.00000 -0.11470 -0.11467 -2.43720 D80 -0.15667 0.00002 0.00000 -0.12538 -0.12548 -0.28215 D81 1.87636 -0.00074 0.00000 -0.14434 -0.14430 1.73207 D82 1.92109 -0.00053 0.00000 -0.12008 -0.12024 1.80084 D83 -2.19623 0.00042 0.00000 -0.13076 -0.13106 -2.32730 D84 -0.16320 -0.00034 0.00000 -0.14972 -0.14987 -0.31307 D85 -0.10653 0.00145 0.00000 0.01061 0.01131 -0.09522 D86 2.99237 0.00124 0.00000 -0.01519 -0.01390 2.97847 D87 0.06224 -0.00164 0.00000 -0.03177 -0.03334 0.02890 D88 -3.06870 -0.00189 0.00000 -0.03875 -0.04070 -3.10940 Item Value Threshold Converged? Maximum Force 0.030583 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.367048 0.001800 NO RMS Displacement 0.080628 0.001200 NO Predicted change in Energy=-4.752080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505014 -0.562320 -0.452188 2 6 0 -1.590915 -1.152235 0.418983 3 6 0 -1.589957 1.546025 0.206235 4 6 0 -2.486526 0.821177 -0.589899 5 1 0 -3.119382 -1.157002 -1.144525 6 1 0 -3.077986 1.265005 -1.403393 7 6 0 0.030523 -0.589217 -0.933619 8 1 0 -0.421184 -1.132121 -1.763687 9 6 0 0.162223 0.839645 -0.789186 10 1 0 -0.024296 1.575894 -1.572941 11 1 0 -1.385466 2.609259 0.005949 12 1 0 -1.427440 -2.244320 0.417224 13 6 0 -1.354447 1.057179 1.592892 14 1 0 -0.482446 1.581656 2.066148 15 1 0 -2.269902 1.338256 2.187171 16 6 0 -1.166714 -0.449310 1.661120 17 1 0 -0.092148 -0.686136 1.892182 18 1 0 -1.759229 -0.864165 2.522976 19 6 0 1.122887 -1.202230 -0.136003 20 6 0 1.244446 1.052607 0.212772 21 8 0 1.780060 -0.191998 0.597433 22 8 0 1.595648 -2.323430 -0.045973 23 8 0 1.742449 2.033584 0.741698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393742 0.000000 3 C 2.390809 2.706634 0.000000 4 C 1.390457 2.390464 1.401096 0.000000 5 H 1.100193 2.186503 3.386746 2.149723 0.000000 6 H 2.138272 3.372757 2.210001 1.099355 2.436154 7 C 2.580978 2.185310 2.912812 2.905665 3.207610 8 H 2.527262 2.476434 3.524072 3.075515 2.768439 9 C 3.032034 2.915604 2.135408 2.656300 3.857693 10 H 3.461504 3.723539 2.370158 2.756546 4.151123 11 H 3.394436 3.789676 1.101090 2.182798 4.302881 12 H 2.178570 1.104254 3.799690 3.396061 2.546368 13 C 2.851129 2.513063 1.489044 2.470198 3.938407 14 H 3.876781 3.378759 2.164977 3.413100 4.976153 15 H 3.260933 3.128907 2.104662 2.833093 4.248309 16 C 2.503974 1.488943 2.505431 2.902262 3.490757 17 H 3.366500 2.152641 3.173073 3.763743 4.313636 18 H 3.082030 2.130281 3.347381 3.613769 3.922542 19 C 3.697448 2.770420 3.876796 4.162699 4.360735 20 C 4.136256 3.597655 2.877037 3.823349 5.076182 21 O 4.427268 3.509611 3.811925 4.543131 5.288685 22 O 4.481289 3.426670 5.018403 5.181560 4.979848 23 O 5.119085 4.622218 3.410186 4.596446 6.113517 6 7 8 9 10 6 H 0.000000 7 C 3.649884 0.000000 8 H 3.596474 1.089861 0.000000 9 C 3.325227 1.442169 2.275495 0.000000 10 H 3.074154 2.258194 2.743583 1.091386 0.000000 11 H 2.580289 3.621887 4.249633 2.481757 2.326697 12 H 4.284193 2.586465 2.646869 3.673322 4.530298 13 C 3.462875 3.318436 4.114685 2.832297 3.472875 14 H 4.344515 3.738238 4.694249 3.019786 3.667819 15 H 3.681102 4.329716 5.012964 3.875893 4.386076 16 C 3.997884 2.861052 3.570903 3.071071 3.983179 17 H 4.856233 2.830122 3.697640 3.095553 4.138654 18 H 4.657130 3.902160 4.498627 4.191105 5.073501 19 C 5.033971 1.485003 2.244643 2.349207 3.331484 20 C 4.619580 2.341668 3.384339 1.490127 2.252178 21 O 5.452227 2.358556 3.362171 2.367361 3.330415 22 O 6.046678 2.499006 2.904715 3.551354 4.490053 23 O 5.331860 3.551967 4.580388 2.503241 2.947613 11 12 13 14 15 11 H 0.000000 12 H 4.871154 0.000000 13 C 2.219978 3.505341 0.000000 14 H 2.473020 4.272009 1.122244 0.000000 15 H 2.674959 4.083786 1.127045 1.808007 0.000000 16 C 3.484579 2.199390 1.519673 2.181076 2.165444 17 H 4.011256 2.527141 2.173044 2.307700 2.987942 18 H 4.305787 2.539508 2.172663 2.796589 2.285653 19 C 4.565023 2.810015 3.772425 3.895714 4.833449 20 C 3.063067 4.248588 2.942617 2.587866 4.041100 21 O 4.268191 3.812159 3.518027 3.228298 4.612065 22 O 5.763780 3.059391 4.776762 4.901962 5.773851 23 O 3.264442 5.334224 3.356883 2.628415 4.321092 16 17 18 19 20 16 C 0.000000 17 H 1.124353 0.000000 18 H 1.125155 1.791300 0.000000 19 C 3.006462 2.419958 3.935867 0.000000 20 C 3.188598 2.762268 4.246542 2.284887 0.000000 21 O 3.143425 2.329315 4.084862 1.410806 1.408505 22 O 3.749285 3.047266 4.470364 1.220123 3.404103 23 O 3.933616 3.476527 4.881767 3.409503 1.220691 21 22 23 21 O 0.000000 22 O 2.234050 0.000000 23 O 2.230571 4.430074 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 -2.104591 -1.189287 -0.412196 2 6 0 -1.079768 -1.397218 0.509227 3 6 0 -1.627536 1.146743 -0.235137 4 6 0 -2.368167 0.112743 -0.822826 5 1 0 -2.594004 -2.021921 -0.939094 6 1 0 -3.046799 0.255583 -1.675842 7 6 0 0.378028 -0.817570 -1.012095 8 1 0 0.035788 -1.596983 -1.692671 9 6 0 0.219465 0.608037 -1.161610 10 1 0 -0.121479 1.116660 -2.065038 11 1 0 -1.644884 2.165229 -0.653209 12 1 0 -0.698647 -2.412814 0.715843 13 6 0 -1.281571 1.008708 1.206566 14 1 0 -0.528256 1.779482 1.519386 15 1 0 -2.227881 1.221026 1.780718 16 6 0 -0.791983 -0.385157 1.562728 17 1 0 0.310932 -0.354482 1.779077 18 1 0 -1.278024 -0.722050 2.519933 19 6 0 1.581218 -1.027854 -0.167495 20 6 0 1.247944 1.229765 -0.280607 21 8 0 2.028916 0.220078 0.314795 22 8 0 2.272180 -1.991985 0.118377 23 8 0 1.543282 2.376508 0.015773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285067 0.8776402 0.6749713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.7360116388 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=895364. SCF Done: E(RAM1) = -0.457675871071E-01 A.U. after 15 cycles Convg = 0.8635D-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 -0.004766755 -0.000024170 -0.001848101 2 6 0.007335403 -0.004140715 -0.002018548 3 6 0.005586677 -0.000837609 -0.006575349 4 6 -0.003311126 0.001001350 -0.000739689 5 1 0.001154656 -0.002774366 0.001231953 6 1 0.002478203 0.005075944 0.001119234 7 6 0.001853652 0.020653872 0.011863103 8 1 0.001460311 0.002266738 -0.002167698 9 6 -0.008046899 -0.025962397 0.002088034 10 1 0.000992716 -0.000588106 -0.001324830 11 1 -0.002786100 0.001059227 0.001888028 12 1 -0.000990105 0.000950772 -0.000974345 13 6 -0.001830766 0.001068915 0.001476966 14 1 0.000758997 -0.000290208 -0.001220843 15 1 0.000856698 0.000553691 0.001488337 16 6 0.000505531 -0.000683015 0.001425020 17 1 0.000212133 -0.000661924 0.000478081 18 1 -0.001401991 0.000404139 -0.000559265 19 6 0.001600784 0.005168259 -0.005623168 20 6 -0.001457617 -0.000653609 -0.003152404 21 8 0.001841822 -0.000176457 -0.000441034 22 8 -0.002066799 -0.001820356 0.003280835 23 8 0.000020577 0.000410026 0.000305684 ------------------------------------------------------------------- Cartesian Forces: Max 0.025962397 RMS 0.004949578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020116945 RMS 0.002158951 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 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 --- -0.08053 -0.00287 0.00371 0.00707 0.00888 Eigenvalues --- 0.00981 0.01221 0.01561 0.01808 0.02057 Eigenvalues --- 0.02251 0.02584 0.02753 0.02967 0.03130 Eigenvalues --- 0.03313 0.03351 0.03485 0.03620 0.03700 Eigenvalues --- 0.03790 0.04034 0.04212 0.04745 0.06201 Eigenvalues --- 0.06699 0.06809 0.07221 0.07429 0.07990 Eigenvalues --- 0.08300 0.08974 0.09962 0.10567 0.12037 Eigenvalues --- 0.13060 0.14282 0.15779 0.17067 0.23902 Eigenvalues --- 0.26004 0.26693 0.29425 0.29590 0.30658 Eigenvalues --- 0.31891 0.31916 0.32175 0.32284 0.32363 Eigenvalues --- 0.33123 0.33288 0.34969 0.36995 0.37278 Eigenvalues --- 0.38396 0.41034 0.42944 0.47022 0.51973 Eigenvalues --- 0.60606 1.18665 1.19480 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57702 -0.49491 -0.24592 -0.13593 0.12733 D55 R13 D6 D74 R2 1 0.12691 0.12238 0.11341 0.11316 -0.10934 RFO step: Lambda0=2.703233370D-05 Lambda=-4.88707810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08745788 RMS(Int)= 0.00324938 Iteration 2 RMS(Cart)= 0.00406804 RMS(Int)= 0.00105509 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00105507 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 0.00354 0.00000 0.00208 0.00264 2.63643 R2 2.62758 0.00289 0.00000 0.00678 0.00779 2.63538 R3 2.07906 0.00008 0.00000 -0.00045 -0.00045 2.07861 R4 4.12964 -0.00189 0.00000 -0.01795 -0.02043 4.10921 R5 2.08674 -0.00183 0.00000 -0.00541 -0.00394 2.08280 R6 2.81369 0.00058 0.00000 0.00244 0.00230 2.81599 R7 2.64769 -0.00207 0.00000 -0.00796 -0.00757 2.64012 R8 4.03534 -0.00167 0.00000 0.04965 0.04992 4.08525 R9 2.08076 0.00016 0.00000 0.00095 0.00095 2.08170 R10 2.81389 0.00163 0.00000 0.00048 0.00068 2.81457 R11 2.07748 -0.00011 0.00000 0.00022 0.00022 2.07770 R12 2.05954 -0.00008 0.00000 0.00320 0.00320 2.06274 R13 2.72530 -0.02012 0.00000 -0.03950 -0.04080 2.68451 R14 4.88771 0.00031 0.00000 -0.03122 -0.03053 4.85718 R15 2.80625 -0.00153 0.00000 0.00345 0.00364 2.80989 R16 2.06242 0.00039 0.00000 0.00154 0.00154 2.06396 R17 2.81593 -0.00146 0.00000 -0.00137 -0.00171 2.81422 R18 2.12073 -0.00006 0.00000 0.00142 0.00142 2.12216 R19 2.12981 0.00023 0.00000 -0.00077 -0.00077 2.12904 R20 2.87177 0.00081 0.00000 0.00365 0.00369 2.87546 R21 2.12472 0.00044 0.00000 -0.00046 -0.00046 2.12426 R22 2.12624 0.00016 0.00000 0.00100 0.00100 2.12723 R23 2.66604 -0.00252 0.00000 -0.00243 -0.00205 2.66399 R24 2.30570 0.00111 0.00000 0.00046 0.00046 2.30616 R25 2.66169 -0.00232 0.00000 0.00140 0.00146 2.66315 R26 2.30677 0.00047 0.00000 -0.00013 -0.00013 2.30664 A1 2.06499 -0.00155 0.00000 -0.00066 -0.00132 2.06367 A2 2.13034 -0.00257 0.00000 -0.01868 -0.01837 2.11198 A3 2.07478 0.00394 0.00000 0.01937 0.01959 2.09437 A4 1.56150 0.00093 0.00000 0.03513 0.03391 1.59540 A5 2.11145 -0.00125 0.00000 -0.00783 -0.00682 2.10462 A6 2.10422 0.00092 0.00000 -0.00758 -0.00800 2.09622 A7 1.75518 -0.00242 0.00000 -0.00357 -0.00416 1.75102 A8 2.01091 0.00021 0.00000 0.00596 0.00531 2.01623 A9 1.65997 0.00025 0.00000 -0.02287 -0.02285 1.63712 A10 2.11185 -0.00189 0.00000 -0.00461 -0.00410 2.10775 A11 2.04938 0.00221 0.00000 0.02085 0.02016 2.06954 A12 1.65313 0.00264 0.00000 0.02401 0.02529 1.67842 A13 1.76779 -0.00214 0.00000 -0.01210 -0.01341 1.75438 A14 2.04544 -0.00070 0.00000 -0.01194 -0.01168 2.03377 A15 2.05668 -0.00081 0.00000 0.00294 0.00216 2.05883 A16 2.05763 0.00618 0.00000 0.03251 0.03272 2.09035 A17 2.16022 -0.00554 0.00000 -0.03716 -0.03676 2.12346 A18 1.60636 0.00013 0.00000 -0.01676 -0.01613 1.59023 A19 1.83489 0.00183 0.00000 0.02078 0.01881 1.85370 A20 1.67799 -0.00117 0.00000 0.02567 0.02615 1.70414 A21 2.22392 -0.00220 0.00000 -0.01491 -0.01382 2.21010 A22 1.41556 0.00046 0.00000 -0.05343 -0.05212 1.36344 A23 2.10403 -0.00012 0.00000 -0.00201 -0.00217 2.10186 A24 2.25645 0.00147 0.00000 0.03667 0.03172 2.28817 A25 1.86296 0.00193 0.00000 0.00554 0.00452 1.86748 A26 1.44040 -0.00098 0.00000 0.05656 0.05741 1.49781 A27 1.87496 0.00319 0.00000 0.01456 0.01014 1.88509 A28 1.54216 -0.00066 0.00000 0.00838 0.01049 1.55265 A29 1.80823 -0.00185 0.00000 -0.04320 -0.04179 1.76644 A30 2.19057 -0.00081 0.00000 0.00491 0.00495 2.19551 A31 1.84966 0.00142 0.00000 0.00911 0.00987 1.85953 A32 2.10665 -0.00112 0.00000 -0.00540 -0.00608 2.10058 A33 1.94140 0.00022 0.00000 -0.01061 -0.00998 1.93141 A34 1.85531 0.00055 0.00000 0.00846 0.00913 1.86444 A35 1.96795 -0.00096 0.00000 0.00998 0.00780 1.97575 A36 1.86735 -0.00024 0.00000 -0.00517 -0.00548 1.86187 A37 1.92663 -0.00022 0.00000 -0.00244 -0.00220 1.92443 A38 1.90064 0.00074 0.00000 -0.00039 0.00057 1.90122 A39 1.97725 -0.00036 0.00000 0.00661 0.00450 1.98175 A40 1.92228 -0.00062 0.00000 -0.00002 0.00074 1.92302 A41 1.89117 0.00049 0.00000 -0.01151 -0.01102 1.88015 A42 1.91357 0.00023 0.00000 0.00308 0.00302 1.91659 A43 1.91224 0.00010 0.00000 -0.00633 -0.00503 1.90721 A44 1.84233 0.00020 0.00000 0.00805 0.00774 1.85008 A45 1.90317 0.00078 0.00000 0.00012 -0.00023 1.90294 A46 2.35179 -0.00005 0.00000 0.00106 0.00087 2.35267 A47 2.02546 -0.00068 0.00000 0.00158 0.00144 2.02690 A48 1.91083 0.00098 0.00000 -0.00293 -0.00375 1.90708 A49 2.34969 -0.00057 0.00000 0.00192 0.00232 2.35201 A50 2.02266 -0.00041 0.00000 0.00100 0.00142 2.02407 A51 1.88981 -0.00514 0.00000 -0.00473 -0.00487 1.88494 D1 -1.19498 0.00270 0.00000 -0.00699 -0.00532 -1.20029 D2 -2.92884 0.00021 0.00000 -0.01957 -0.01849 -2.94733 D3 0.58477 0.00054 0.00000 0.00911 0.00911 0.59388 D4 1.77160 0.00193 0.00000 -0.00483 -0.00393 1.76766 D5 0.03773 -0.00055 0.00000 -0.01742 -0.01711 0.02062 D6 -2.73184 -0.00022 0.00000 0.01127 0.01049 -2.72135 D7 -0.05238 0.00023 0.00000 0.02406 0.02394 -0.02844 D8 2.95358 -0.00163 0.00000 0.00764 0.00671 2.96029 D9 -3.02464 0.00162 0.00000 0.02580 0.02643 -2.99821 D10 -0.01868 -0.00024 0.00000 0.00938 0.00921 -0.00947 D11 -1.00382 0.00125 0.00000 -0.09387 -0.09416 -1.09799 D12 1.26084 -0.00056 0.00000 -0.11060 -0.11020 1.15063 D13 -3.11611 0.00148 0.00000 -0.09211 -0.09216 3.07492 D14 -3.11626 0.00036 0.00000 -0.09321 -0.09293 3.07400 D15 -0.85160 -0.00145 0.00000 -0.10994 -0.10896 -0.96056 D16 1.05464 0.00058 0.00000 -0.09145 -0.09092 0.96372 D17 -0.39603 -0.00087 0.00000 -0.08457 -0.08461 -0.48064 D18 -2.54629 -0.00045 0.00000 -0.09332 -0.09240 -2.63869 D19 1.72972 -0.00062 0.00000 -0.09648 -0.09587 1.63385 D20 1.27407 -0.00101 0.00000 -0.04691 -0.04897 1.22511 D21 -0.87618 -0.00059 0.00000 -0.05567 -0.05676 -0.93294 D22 -2.88336 -0.00077 0.00000 -0.05882 -0.06022 -2.94358 D23 3.09725 -0.00025 0.00000 -0.05484 -0.05605 3.04120 D24 0.94699 0.00017 0.00000 -0.06359 -0.06384 0.88315 D25 -1.06019 0.00000 0.00000 -0.06675 -0.06730 -1.12749 D26 1.20669 -0.00283 0.00000 -0.00834 -0.01024 1.19645 D27 -1.79064 -0.00186 0.00000 0.00303 0.00141 -1.78922 D28 2.92811 0.00010 0.00000 0.00497 0.00471 2.93282 D29 -0.06922 0.00107 0.00000 0.01634 0.01637 -0.05285 D30 -0.63517 -0.00103 0.00000 0.01354 0.01381 -0.62136 D31 2.65068 -0.00007 0.00000 0.02491 0.02547 2.67615 D32 -0.81094 -0.00140 0.00000 -0.11100 -0.11066 -0.92160 D33 1.40342 -0.00187 0.00000 -0.09975 -0.09918 1.30424 D34 -2.76376 -0.00341 0.00000 -0.10800 -0.10727 -2.87103 D35 -2.93590 0.00007 0.00000 -0.10658 -0.10664 -3.04254 D36 -0.72154 -0.00041 0.00000 -0.09533 -0.09515 -0.81669 D37 1.39447 -0.00195 0.00000 -0.10358 -0.10325 1.29122 D38 1.27116 0.00052 0.00000 -0.09825 -0.09848 1.17268 D39 -2.79766 0.00004 0.00000 -0.08700 -0.08700 -2.88466 D40 -0.68165 -0.00150 0.00000 -0.09525 -0.09510 -0.77675 D41 2.94736 0.00021 0.00000 -0.09395 -0.09458 2.85277 D42 -1.30913 0.00035 0.00000 -0.10072 -0.10106 -1.41019 D43 0.77216 0.00106 0.00000 -0.09006 -0.08981 0.68235 D44 1.16923 0.00045 0.00000 -0.06682 -0.06609 1.10314 D45 -3.08726 0.00059 0.00000 -0.07358 -0.07256 3.12336 D46 -1.00596 0.00130 0.00000 -0.06293 -0.06132 -1.06728 D47 -0.59970 -0.00120 0.00000 -0.08431 -0.08443 -0.68413 D48 1.42700 -0.00107 0.00000 -0.09107 -0.09090 1.33610 D49 -2.77489 -0.00036 0.00000 -0.08042 -0.07966 -2.85455 D50 -0.25904 0.00028 0.00000 0.12661 0.12646 -0.13258 D51 -2.01808 -0.00099 0.00000 0.10194 0.10223 -1.91584 D52 1.66539 0.00016 0.00000 0.08796 0.08781 1.75320 D53 1.56781 0.00097 0.00000 0.11478 0.11414 1.68196 D54 -0.19122 -0.00030 0.00000 0.09011 0.08991 -0.10131 D55 -2.79094 0.00085 0.00000 0.07613 0.07549 -2.71545 D56 -0.38673 0.00110 0.00000 0.18277 0.18461 -0.20212 D57 -2.14577 -0.00017 0.00000 0.15810 0.16038 -1.98539 D58 1.53770 0.00097 0.00000 0.14412 0.14596 1.68365 D59 -2.02821 0.00026 0.00000 0.08908 0.08901 -1.93920 D60 2.49594 -0.00101 0.00000 0.06441 0.06478 2.56072 D61 -0.10378 0.00014 0.00000 0.05043 0.05035 -0.05342 D62 -1.75638 -0.00147 0.00000 -0.08451 -0.08341 -1.83979 D63 1.47115 -0.00237 0.00000 -0.12738 -0.12679 1.34436 D64 2.85077 -0.00089 0.00000 -0.08002 -0.07987 2.77091 D65 -0.20488 -0.00179 0.00000 -0.12290 -0.12325 -0.32813 D66 0.12595 0.00047 0.00000 -0.05221 -0.05279 0.07316 D67 -2.92971 -0.00043 0.00000 -0.09509 -0.09617 -3.02588 D68 -2.12307 -0.00094 0.00000 -0.10688 -0.10464 -2.22771 D69 1.10446 -0.00184 0.00000 -0.14976 -0.14802 0.95643 D70 2.02082 0.00289 0.00000 -0.03130 -0.03476 1.98606 D71 -1.12493 0.00228 0.00000 -0.03422 -0.03724 -1.16217 D72 0.04960 -0.00043 0.00000 -0.03309 -0.03240 0.01720 D73 -3.09615 -0.00104 0.00000 -0.03601 -0.03488 -3.13103 D74 -2.58191 0.00059 0.00000 -0.04984 -0.04966 -2.63157 D75 0.55553 -0.00002 0.00000 -0.05276 -0.05214 0.50339 D76 -0.25395 0.00081 0.00000 0.11881 0.11863 -0.13532 D77 1.90110 -0.00007 0.00000 0.12580 0.12514 2.02623 D78 -2.36787 0.00035 0.00000 0.13364 0.13330 -2.23457 D79 -2.43720 0.00141 0.00000 0.12721 0.12767 -2.30953 D80 -0.28215 0.00053 0.00000 0.13421 0.13417 -0.14798 D81 1.73207 0.00095 0.00000 0.14204 0.14234 1.87440 D82 1.80084 0.00140 0.00000 0.13512 0.13523 1.93607 D83 -2.32730 0.00051 0.00000 0.14212 0.14173 -2.18556 D84 -0.31307 0.00093 0.00000 0.14995 0.14989 -0.16318 D85 -0.09522 -0.00026 0.00000 0.03223 0.03297 -0.06225 D86 2.97847 0.00047 0.00000 0.06610 0.06724 3.04571 D87 0.02890 0.00068 0.00000 0.00098 -0.00027 0.02863 D88 -3.10940 0.00116 0.00000 0.00329 0.00168 -3.10772 Item Value Threshold Converged? Maximum Force 0.020117 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.439302 0.001800 NO RMS Displacement 0.087565 0.001200 NO Predicted change in Energy=-3.983502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520741 -0.539229 -0.484345 2 6 0 -1.615799 -1.168898 0.370648 3 6 0 -1.583726 1.537993 0.244355 4 6 0 -2.493916 0.852799 -0.564299 5 1 0 -3.123751 -1.119571 -1.198127 6 1 0 -3.069853 1.365770 -1.347878 7 6 0 0.057796 -0.604674 -0.897890 8 1 0 -0.340279 -1.197812 -1.723246 9 6 0 0.142413 0.812027 -0.835873 10 1 0 -0.099489 1.502517 -1.646803 11 1 0 -1.382146 2.608973 0.083517 12 1 0 -1.474887 -2.261342 0.332078 13 6 0 -1.297248 1.004221 1.604997 14 1 0 -0.355938 1.456454 2.017965 15 1 0 -2.138968 1.343882 2.272423 16 6 0 -1.215155 -0.514578 1.648115 17 1 0 -0.176244 -0.831934 1.937208 18 1 0 -1.894348 -0.900565 2.458593 19 6 0 1.146413 -1.143142 -0.040031 20 6 0 1.237859 1.129886 0.121598 21 8 0 1.802988 -0.070467 0.596828 22 8 0 1.591659 -2.256579 0.186496 23 8 0 1.728545 2.160070 0.555036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395140 0.000000 3 C 2.392458 2.710025 0.000000 4 C 1.394580 2.394258 1.397089 0.000000 5 H 1.099955 2.176558 3.393387 2.165334 0.000000 6 H 2.162461 3.390007 2.184820 1.099472 2.490432 7 C 2.612309 2.174501 2.930928 2.957489 3.236897 8 H 2.592879 2.451974 3.591970 3.191601 2.833652 9 C 3.006968 2.910510 2.161822 2.650593 3.811840 10 H 3.373795 3.675018 2.404307 2.706885 4.027755 11 H 3.395592 3.795964 1.101590 2.177119 4.310201 12 H 2.173943 1.102169 3.801906 3.397025 2.522681 13 C 2.871328 2.519433 1.489406 2.482093 3.962841 14 H 3.864024 3.345651 2.158658 3.406382 4.963863 15 H 3.360302 3.194452 2.111642 2.900714 4.368423 16 C 2.500510 1.490159 2.513848 2.898228 3.479920 17 H 3.383233 2.154060 3.234704 3.803612 4.312871 18 H 3.030481 2.123466 3.308459 3.545651 3.864065 19 C 3.743013 2.792693 3.837059 4.184571 4.424482 20 C 4.156944 3.672846 2.853587 3.804388 5.081866 21 O 4.481440 3.598029 3.765795 4.545769 5.347451 22 O 4.506790 3.391865 4.948252 5.188819 5.044309 23 O 5.140327 4.722357 3.384470 4.559719 6.113460 6 7 8 9 10 6 H 0.000000 7 C 3.723886 0.000000 8 H 3.763433 1.091554 0.000000 9 C 3.299611 1.420580 2.249417 0.000000 10 H 2.988497 2.241844 2.712121 1.092199 0.000000 11 H 2.538267 3.655696 4.340679 2.529540 2.421458 12 H 4.303732 2.570309 2.577361 3.664064 4.469264 13 C 3.462992 3.269424 4.103894 2.840319 3.501018 14 H 4.324634 3.594668 4.587160 2.967833 3.674018 15 H 3.738129 4.321288 5.065656 3.892181 4.420969 16 C 3.993944 2.847923 3.549408 3.126191 4.021177 17 H 4.898435 2.853805 3.682350 3.239465 4.277930 18 H 4.583373 3.894149 4.471159 4.234959 5.084348 19 C 5.077598 1.486929 2.246432 2.337535 3.336690 20 C 4.557562 2.332509 3.363354 1.489223 2.248242 21 O 5.439599 2.359079 3.353691 2.364094 3.335802 22 O 6.099624 2.501483 2.915559 3.544276 4.511293 23 O 5.222701 3.542062 4.554775 2.503530 2.936355 11 12 13 14 15 11 H 0.000000 12 H 4.877535 0.000000 13 C 2.212993 3.509385 0.000000 14 H 2.474569 4.232762 1.122997 0.000000 15 H 2.639042 4.147720 1.126640 1.804610 0.000000 16 C 3.497488 2.202407 1.521627 2.181745 2.167271 17 H 4.090258 2.511200 2.176805 2.296853 2.949378 18 H 4.268512 2.559243 2.171029 2.848930 2.265401 19 C 4.526283 2.874030 3.645376 3.640097 4.725088 20 C 3.008915 4.347841 2.939903 2.498608 4.009339 21 O 4.193801 3.951518 3.432612 3.002013 4.510767 22 O 5.703307 3.070004 4.581566 4.575372 5.588559 23 O 3.178087 5.464482 3.404971 2.642027 4.309667 16 17 18 19 20 16 C 0.000000 17 H 1.124111 0.000000 18 H 1.125683 1.796784 0.000000 19 C 2.970174 2.399114 3.943120 0.000000 20 C 3.324424 3.024048 4.403975 2.280602 0.000000 21 O 3.226706 2.508747 4.222029 1.409721 1.409278 22 O 3.612355 2.867070 4.376465 1.220368 3.405515 23 O 4.124795 3.806666 5.110418 3.406493 1.220623 21 22 23 21 O 0.000000 22 O 2.234304 0.000000 23 O 2.232170 4.434111 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 -2.204449 -0.987712 -0.545713 2 6 0 -1.200291 -1.407289 0.327236 3 6 0 -1.526840 1.254898 -0.060531 4 6 0 -2.362576 0.381129 -0.760481 5 1 0 -2.746758 -1.709283 -1.174312 6 1 0 -3.023335 0.734718 -1.564976 7 6 0 0.347286 -0.765319 -1.058886 8 1 0 0.006484 -1.484657 -1.805811 9 6 0 0.247330 0.649571 -1.137273 10 1 0 -0.106472 1.218137 -2.000092 11 1 0 -1.472087 2.321076 -0.332135 12 1 0 -0.918648 -2.471119 0.388230 13 6 0 -1.133387 0.902158 1.331984 14 1 0 -0.247816 1.510077 1.659581 15 1 0 -1.992551 1.197388 1.998313 16 6 0 -0.851790 -0.581600 1.517764 17 1 0 0.227721 -0.733091 1.792231 18 1 0 -1.450658 -0.967191 2.389453 19 6 0 1.521591 -1.071204 -0.199584 20 6 0 1.319108 1.199541 -0.261711 21 8 0 2.050236 0.135206 0.302831 22 8 0 2.115287 -2.090178 0.114288 23 8 0 1.683007 2.322335 0.049467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221863 0.8789788 0.6751899 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5382402271 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=895364. SCF Done: E(RAM1) = -0.493992327995E-01 A.U. after 16 cycles Convg = 0.3709D-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 -0.001080085 -0.000305604 -0.000357406 2 6 0.001574446 -0.000322729 -0.000836971 3 6 0.001898653 -0.000975965 -0.002660125 4 6 -0.000737176 0.000539282 -0.000115995 5 1 0.000355058 -0.000647923 0.000414608 6 1 0.000975056 0.001261652 0.000324295 7 6 -0.000351966 0.007402535 0.004150905 8 1 0.000541189 0.000922533 -0.000833387 9 6 -0.001884545 -0.009039433 0.001420137 10 1 -0.000257292 -0.000157883 -0.000219546 11 1 -0.001144299 0.000364906 0.000876870 12 1 -0.000028689 -0.000166897 -0.000556344 13 6 -0.000569469 0.000084932 0.000162458 14 1 0.000436117 -0.000234253 -0.000596772 15 1 0.000514669 0.000421021 0.000574182 16 6 0.000301416 -0.000297783 0.000182746 17 1 0.000112589 -0.000339978 0.000203014 18 1 -0.000521386 0.000201992 -0.000267781 19 6 0.000722156 0.001470502 -0.002245577 20 6 -0.000386267 -0.000061577 -0.001079945 21 8 0.000756698 0.000071063 -0.000351372 22 8 -0.001156074 -0.000461841 0.001590012 23 8 -0.000070800 0.000271449 0.000221995 ------------------------------------------------------------------- Cartesian Forces: Max 0.009039433 RMS 0.001706455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007157690 RMS 0.000751361 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 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 --- -0.08065 -0.00058 0.00348 0.00475 0.00898 Eigenvalues --- 0.00968 0.01225 0.01522 0.01793 0.02026 Eigenvalues --- 0.02258 0.02569 0.02737 0.02970 0.03134 Eigenvalues --- 0.03323 0.03377 0.03500 0.03624 0.03699 Eigenvalues --- 0.03794 0.04045 0.04191 0.04775 0.06246 Eigenvalues --- 0.06741 0.06846 0.07225 0.07435 0.08025 Eigenvalues --- 0.08448 0.09000 0.09987 0.10571 0.12124 Eigenvalues --- 0.13124 0.14335 0.15875 0.17101 0.24287 Eigenvalues --- 0.26113 0.26754 0.29487 0.29628 0.30884 Eigenvalues --- 0.31898 0.31927 0.32176 0.32285 0.32378 Eigenvalues --- 0.33135 0.33319 0.35569 0.37050 0.37474 Eigenvalues --- 0.38447 0.41072 0.43032 0.47129 0.52062 Eigenvalues --- 0.61154 1.18668 1.19482 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58006 -0.49479 -0.24413 -0.13462 0.12772 R7 R13 D74 D6 D64 1 0.12516 0.12431 0.11399 0.11276 -0.11148 RFO step: Lambda0=6.455588775D-06 Lambda=-1.49004250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06104778 RMS(Int)= 0.00556897 Iteration 2 RMS(Cart)= 0.00497615 RMS(Int)= 0.00076029 Iteration 3 RMS(Cart)= 0.00006745 RMS(Int)= 0.00075749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 0.00043 0.00000 0.00107 0.00129 2.63773 R2 2.63538 0.00057 0.00000 0.01247 0.01274 2.64811 R3 2.07861 -0.00012 0.00000 -0.00261 -0.00261 2.07600 R4 4.10921 -0.00104 0.00000 0.12582 0.12486 4.23407 R5 2.08280 -0.00020 0.00000 0.00345 0.00399 2.08679 R6 2.81599 -0.00017 0.00000 -0.00389 -0.00366 2.81233 R7 2.64012 -0.00105 0.00000 -0.00421 -0.00417 2.63594 R8 4.08525 -0.00135 0.00000 -0.09816 -0.09807 3.98718 R9 2.08170 0.00002 0.00000 0.00425 0.00425 2.08595 R10 2.81457 0.00019 0.00000 0.01200 0.01190 2.82647 R11 2.07770 -0.00015 0.00000 -0.00004 -0.00004 2.07766 R12 2.06274 -0.00007 0.00000 -0.00195 -0.00195 2.06079 R13 2.68451 -0.00716 0.00000 -0.05584 -0.05596 2.62855 R14 4.85718 0.00009 0.00000 0.07835 0.07871 4.93589 R15 2.80989 -0.00053 0.00000 -0.00944 -0.00949 2.80039 R16 2.06396 0.00012 0.00000 0.00947 0.00947 2.07343 R17 2.81422 -0.00046 0.00000 0.00864 0.00885 2.82308 R18 2.12216 0.00005 0.00000 -0.00167 -0.00167 2.12049 R19 2.12904 0.00008 0.00000 0.00036 0.00036 2.12941 R20 2.87546 0.00004 0.00000 0.00383 0.00387 2.87933 R21 2.12426 0.00025 0.00000 0.00422 0.00422 2.12849 R22 2.12723 0.00005 0.00000 -0.00092 -0.00092 2.12631 R23 2.66399 -0.00064 0.00000 0.00412 0.00380 2.66778 R24 2.30616 0.00029 0.00000 0.00096 0.00096 2.30712 R25 2.66315 -0.00079 0.00000 -0.00619 -0.00632 2.65683 R26 2.30664 0.00028 0.00000 -0.00046 -0.00046 2.30618 A1 2.06367 -0.00051 0.00000 -0.00357 -0.00315 2.06052 A2 2.11198 -0.00061 0.00000 -0.02255 -0.02299 2.08899 A3 2.09437 0.00106 0.00000 0.02981 0.02953 2.12391 A4 1.59540 0.00029 0.00000 -0.03467 -0.03467 1.56074 A5 2.10462 -0.00050 0.00000 0.00812 0.00617 2.11079 A6 2.09622 0.00056 0.00000 0.01428 0.01260 2.10883 A7 1.75102 -0.00105 0.00000 -0.04171 -0.04185 1.70917 A8 2.01623 -0.00003 0.00000 0.01523 0.01347 2.02970 A9 1.63712 0.00026 0.00000 0.04597 0.04578 1.68289 A10 2.10775 -0.00063 0.00000 -0.01086 -0.01369 2.09406 A11 2.06954 0.00082 0.00000 -0.00514 -0.00609 2.06345 A12 1.67842 0.00089 0.00000 0.05172 0.05236 1.73077 A13 1.75438 -0.00098 0.00000 -0.01015 -0.01004 1.74434 A14 2.03377 -0.00027 0.00000 -0.01944 -0.02014 2.01362 A15 2.05883 -0.00026 0.00000 0.00300 0.00332 2.06215 A16 2.09035 0.00171 0.00000 0.03312 0.03271 2.12306 A17 2.12346 -0.00152 0.00000 -0.03874 -0.03883 2.08464 A18 1.59023 0.00002 0.00000 -0.01439 -0.01404 1.57618 A19 1.85370 0.00068 0.00000 0.01181 0.01126 1.86495 A20 1.70414 -0.00051 0.00000 -0.01672 -0.01678 1.68736 A21 2.21010 -0.00083 0.00000 -0.03563 -0.03539 2.17472 A22 1.36344 0.00012 0.00000 0.03112 0.03212 1.39557 A23 2.10186 0.00015 0.00000 0.03558 0.03578 2.13764 A24 2.28817 0.00062 0.00000 0.00162 -0.00023 2.28794 A25 1.86748 0.00057 0.00000 0.01109 0.01067 1.87815 A26 1.49781 -0.00045 0.00000 -0.04348 -0.04243 1.45538 A27 1.88509 0.00096 0.00000 -0.00615 -0.00966 1.87543 A28 1.55265 -0.00024 0.00000 -0.01971 -0.01786 1.53479 A29 1.76644 -0.00076 0.00000 0.09942 0.10086 1.86730 A30 2.19551 -0.00038 0.00000 -0.00417 -0.00448 2.19103 A31 1.85953 0.00077 0.00000 0.00838 0.00667 1.86620 A32 2.10058 -0.00043 0.00000 -0.04042 -0.04076 2.05982 A33 1.93141 -0.00001 0.00000 0.00630 0.00639 1.93780 A34 1.86444 0.00021 0.00000 -0.00496 -0.00487 1.85958 A35 1.97575 -0.00032 0.00000 -0.00159 -0.00188 1.97387 A36 1.86187 -0.00009 0.00000 -0.00295 -0.00298 1.85888 A37 1.92443 -0.00001 0.00000 -0.00403 -0.00405 1.92038 A38 1.90122 0.00024 0.00000 0.00720 0.00740 1.90862 A39 1.98175 -0.00027 0.00000 -0.00122 -0.00097 1.98077 A40 1.92302 -0.00019 0.00000 -0.01923 -0.01927 1.90375 A41 1.88015 0.00019 0.00000 0.01666 0.01655 1.89670 A42 1.91659 0.00020 0.00000 0.00546 0.00495 1.92154 A43 1.90721 0.00005 0.00000 0.00252 0.00269 1.90990 A44 1.85008 0.00005 0.00000 -0.00401 -0.00389 1.84619 A45 1.90294 0.00024 0.00000 -0.00042 -0.00405 1.89889 A46 2.35267 -0.00007 0.00000 0.00735 0.00645 2.35911 A47 2.02690 -0.00016 0.00000 -0.00310 -0.00397 2.02293 A48 1.90708 0.00012 0.00000 -0.00710 -0.00855 1.89853 A49 2.35201 -0.00014 0.00000 -0.00081 -0.00009 2.35193 A50 2.02407 0.00002 0.00000 0.00792 0.00865 2.03272 A51 1.88494 -0.00171 0.00000 -0.00320 -0.00611 1.87883 D1 -1.20029 0.00103 0.00000 0.04901 0.04980 -1.15050 D2 -2.94733 0.00015 0.00000 0.09400 0.09439 -2.85294 D3 0.59388 0.00006 0.00000 -0.01821 -0.01833 0.57555 D4 1.76766 0.00075 0.00000 0.07614 0.07626 1.84392 D5 0.02062 -0.00013 0.00000 0.12113 0.12085 0.14148 D6 -2.72135 -0.00022 0.00000 0.00892 0.00814 -2.71321 D7 -0.02844 0.00007 0.00000 -0.00832 -0.00847 -0.03691 D8 2.96029 -0.00055 0.00000 -0.03072 -0.03144 2.92885 D9 -2.99821 0.00051 0.00000 -0.02982 -0.03002 -3.02823 D10 -0.00947 -0.00011 0.00000 -0.05222 -0.05299 -0.06246 D11 -1.09799 0.00053 0.00000 0.11373 0.11410 -0.98389 D12 1.15063 -0.00018 0.00000 0.07296 0.07354 1.22417 D13 3.07492 0.00042 0.00000 0.08178 0.08162 -3.12664 D14 3.07400 0.00003 0.00000 0.11272 0.11230 -3.09688 D15 -0.96056 -0.00067 0.00000 0.07194 0.07174 -0.88882 D16 0.96372 -0.00007 0.00000 0.08077 0.07983 1.04355 D17 -0.48064 -0.00017 0.00000 0.05295 0.05299 -0.42765 D18 -2.63869 -0.00008 0.00000 0.06144 0.06181 -2.57688 D19 1.63385 -0.00015 0.00000 0.06705 0.06756 1.70142 D20 1.22511 -0.00032 0.00000 -0.00982 -0.01062 1.21448 D21 -0.93294 -0.00023 0.00000 -0.00134 -0.00181 -0.93475 D22 -2.94358 -0.00030 0.00000 0.00427 0.00395 -2.93963 D23 3.04120 -0.00014 0.00000 -0.05225 -0.05311 2.98809 D24 0.88315 -0.00005 0.00000 -0.04376 -0.04429 0.83886 D25 -1.12749 -0.00012 0.00000 -0.03815 -0.03854 -1.16603 D26 1.19645 -0.00096 0.00000 0.01936 0.01902 1.21547 D27 -1.78922 -0.00062 0.00000 0.03549 0.03495 -1.75428 D28 2.93282 0.00014 0.00000 0.10662 0.10613 3.03895 D29 -0.05285 0.00048 0.00000 0.12275 0.12206 0.06921 D30 -0.62136 -0.00014 0.00000 0.00557 0.00545 -0.61591 D31 2.67615 0.00019 0.00000 0.02170 0.02138 2.69753 D32 -0.92160 -0.00039 0.00000 0.08380 0.08433 -0.83727 D33 1.30424 -0.00067 0.00000 0.07010 0.07073 1.37497 D34 -2.87103 -0.00124 0.00000 0.03402 0.03485 -2.83618 D35 -3.04254 0.00008 0.00000 0.07968 0.07878 -2.96376 D36 -0.81669 -0.00020 0.00000 0.06598 0.06517 -0.75152 D37 1.29122 -0.00077 0.00000 0.02990 0.02929 1.32051 D38 1.17268 0.00034 0.00000 0.08823 0.08786 1.26053 D39 -2.88466 0.00006 0.00000 0.07454 0.07425 -2.81041 D40 -0.77675 -0.00051 0.00000 0.03845 0.03837 -0.73838 D41 2.85277 -0.00013 0.00000 0.02965 0.02945 2.88222 D42 -1.41019 -0.00012 0.00000 0.02660 0.02644 -1.38375 D43 0.68235 0.00013 0.00000 0.03127 0.03125 0.71361 D44 1.10314 -0.00009 0.00000 -0.01691 -0.01661 1.08653 D45 3.12336 -0.00009 0.00000 -0.01995 -0.01961 3.10375 D46 -1.06728 0.00016 0.00000 -0.01529 -0.01480 -1.08208 D47 -0.68413 -0.00050 0.00000 -0.06533 -0.06536 -0.74949 D48 1.33610 -0.00049 0.00000 -0.06838 -0.06837 1.26773 D49 -2.85455 -0.00024 0.00000 -0.06371 -0.06356 -2.91811 D50 -0.13258 0.00012 0.00000 -0.09022 -0.09069 -0.22327 D51 -1.91584 -0.00015 0.00000 -0.05708 -0.05739 -1.97323 D52 1.75320 0.00000 0.00000 0.02339 0.02318 1.77638 D53 1.68196 0.00032 0.00000 -0.11682 -0.11688 1.56507 D54 -0.10131 0.00005 0.00000 -0.08368 -0.08358 -0.18489 D55 -2.71545 0.00019 0.00000 -0.00321 -0.00301 -2.71846 D56 -0.20212 0.00041 0.00000 -0.13023 -0.12996 -0.33209 D57 -1.98539 0.00014 0.00000 -0.09709 -0.09666 -2.08205 D58 1.68365 0.00029 0.00000 -0.01662 -0.01609 1.66756 D59 -1.93920 0.00022 0.00000 -0.08033 -0.08043 -2.01963 D60 2.56072 -0.00005 0.00000 -0.04719 -0.04712 2.51360 D61 -0.05342 0.00009 0.00000 0.03328 0.03345 -0.01998 D62 -1.83979 -0.00065 0.00000 -0.11560 -0.11539 -1.95517 D63 1.34436 -0.00103 0.00000 -0.23567 -0.23579 1.10857 D64 2.77091 -0.00039 0.00000 -0.09551 -0.09474 2.67617 D65 -0.32813 -0.00076 0.00000 -0.21558 -0.21514 -0.54328 D66 0.07316 0.00004 0.00000 -0.10634 -0.10697 -0.03381 D67 -3.02588 -0.00034 0.00000 -0.22641 -0.22737 3.02993 D68 -2.22771 -0.00057 0.00000 -0.09501 -0.09422 -2.32193 D69 0.95643 -0.00095 0.00000 -0.21508 -0.21462 0.74181 D70 1.98606 0.00084 0.00000 0.08633 0.08681 2.07287 D71 -1.16217 0.00079 0.00000 0.08862 0.08895 -1.07322 D72 0.01720 -0.00016 0.00000 0.04990 0.05055 0.06775 D73 -3.13103 -0.00021 0.00000 0.05219 0.05269 -3.07834 D74 -2.63157 -0.00002 0.00000 0.11300 0.11227 -2.51929 D75 0.50339 -0.00007 0.00000 0.11529 0.11441 0.61780 D76 -0.13532 0.00024 0.00000 -0.05755 -0.05747 -0.19278 D77 2.02623 -0.00006 0.00000 -0.07944 -0.07958 1.94665 D78 -2.23457 0.00014 0.00000 -0.07976 -0.07992 -2.31449 D79 -2.30953 0.00049 0.00000 -0.06155 -0.06135 -2.37088 D80 -0.14798 0.00019 0.00000 -0.08344 -0.08346 -0.23145 D81 1.87440 0.00040 0.00000 -0.08376 -0.08380 1.79060 D82 1.93607 0.00046 0.00000 -0.05991 -0.05975 1.87632 D83 -2.18556 0.00016 0.00000 -0.08180 -0.08187 -2.26743 D84 -0.16318 0.00037 0.00000 -0.08211 -0.08221 -0.24539 D85 -0.06225 -0.00005 0.00000 0.13821 0.13844 0.07619 D86 3.04571 0.00025 0.00000 0.23338 0.23306 -3.00441 D87 0.02863 0.00017 0.00000 -0.11690 -0.11706 -0.08843 D88 -3.10772 0.00021 0.00000 -0.11869 -0.11873 3.05673 Item Value Threshold Converged? Maximum Force 0.007158 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.273855 0.001800 NO RMS Displacement 0.061702 0.001200 NO Predicted change in Energy=-1.104361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536677 -0.583448 -0.470164 2 6 0 -1.640398 -1.192144 0.409894 3 6 0 -1.588434 1.515621 0.199653 4 6 0 -2.493187 0.811622 -0.595016 5 1 0 -3.149004 -1.203898 -1.138713 6 1 0 -3.024275 1.335256 -1.402822 7 6 0 0.055025 -0.541448 -0.902473 8 1 0 -0.398599 -1.052895 -1.752114 9 6 0 0.156888 0.839873 -0.774514 10 1 0 -0.049908 1.570664 -1.566384 11 1 0 -1.459287 2.602664 0.057827 12 1 0 -1.438641 -2.276446 0.354934 13 6 0 -1.322640 1.013770 1.583354 14 1 0 -0.401764 1.488828 2.013988 15 1 0 -2.187013 1.355718 2.220288 16 6 0 -1.210198 -0.503948 1.657339 17 1 0 -0.150583 -0.802350 1.895729 18 1 0 -1.834919 -0.884302 2.512396 19 6 0 1.140085 -1.147678 -0.095520 20 6 0 1.302327 1.108060 0.146248 21 8 0 1.913632 -0.114298 0.476083 22 8 0 1.451302 -2.284799 0.221720 23 8 0 1.791453 2.111377 0.639635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395825 0.000000 3 C 2.398731 2.716412 0.000000 4 C 1.401321 2.398369 1.394881 0.000000 5 H 1.098572 2.161993 3.409162 2.188155 0.000000 6 H 2.188385 3.404234 2.159189 1.099453 2.555898 7 C 2.627846 2.240574 2.854325 2.901502 3.280313 8 H 2.536760 2.497144 3.438368 3.033578 2.822018 9 C 3.061660 2.960093 2.109926 2.656297 3.903660 10 H 3.467840 3.750792 2.342857 2.736661 4.181566 11 H 3.404535 3.815406 1.103838 2.168637 4.333217 12 H 2.180071 1.104281 3.798199 3.398623 2.511311 13 C 2.870876 2.518737 1.495704 2.481198 3.957690 14 H 3.875977 3.360795 2.168113 3.411681 4.973694 15 H 3.334841 3.172998 2.113488 2.883699 4.331276 16 C 2.508413 1.488222 2.519239 2.906869 3.473731 17 H 3.367315 2.139905 3.212020 3.781073 4.284811 18 H 3.078740 2.133804 3.342030 3.600762 3.893528 19 C 3.738621 2.826394 3.824278 4.158007 4.414487 20 C 4.240179 3.744340 2.919839 3.878567 5.177898 21 O 4.573919 3.714467 3.872663 4.628676 5.424489 22 O 4.390589 3.284496 4.866588 5.080737 4.917514 23 O 5.217897 4.769029 3.460079 4.644553 6.209806 6 7 8 9 10 6 H 0.000000 7 C 3.640667 0.000000 8 H 3.566433 1.090524 0.000000 9 C 3.280240 1.390970 2.201553 0.000000 10 H 2.988148 2.216485 2.653138 1.097213 0.000000 11 H 2.487771 3.619497 4.214743 2.532241 2.385253 12 H 4.318372 2.611959 2.649229 3.678697 4.518882 13 C 3.451980 3.239754 4.031167 2.789048 3.442503 14 H 4.309958 3.582796 4.543555 2.917016 3.598550 15 H 3.718650 4.286911 4.977933 3.837813 4.353424 16 C 4.004764 2.855667 3.547450 3.096561 4.005331 17 H 4.869076 2.817850 3.664839 3.149863 4.198518 18 H 4.655098 3.918005 4.503052 4.212345 5.084247 19 C 5.021543 1.481905 2.262926 2.319066 3.311934 20 C 4.601165 2.318718 3.341655 1.493907 2.230617 21 O 5.478542 2.353145 3.345481 2.358090 3.296401 22 O 5.981198 2.500535 2.972498 3.525843 4.507277 23 O 5.288216 3.525728 4.530939 2.507657 2.923953 11 12 13 14 15 11 H 0.000000 12 H 4.888191 0.000000 13 C 2.206919 3.513971 0.000000 14 H 2.487077 4.243214 1.122114 0.000000 15 H 2.600135 4.151171 1.126833 1.802052 0.000000 16 C 3.503073 2.211379 1.523675 2.179890 2.174726 17 H 4.084692 2.491205 2.183939 2.307937 2.984902 18 H 4.280764 2.598027 2.174448 2.816752 2.286260 19 C 4.565667 2.850763 3.681779 3.711939 4.764403 20 C 3.141365 4.360199 2.994098 2.556827 4.066752 21 O 4.351253 3.990901 3.601673 3.208773 4.692386 22 O 5.690843 2.893024 4.519886 4.570159 5.521320 23 O 3.338738 5.455965 3.434083 2.662070 4.347146 16 17 18 19 20 16 C 0.000000 17 H 1.126347 0.000000 18 H 1.125197 1.795545 0.000000 19 C 3.001788 2.397947 3.965002 0.000000 20 C 3.345855 2.970067 4.405732 2.274452 0.000000 21 O 3.362366 2.598037 4.334871 1.411729 1.405932 22 O 3.509419 2.750637 4.243565 1.220878 3.396967 23 O 4.109203 3.720092 5.062795 3.403847 1.220377 21 22 23 21 O 0.000000 22 O 2.233725 0.000000 23 O 2.235018 4.429077 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 2.264159 0.912759 -0.530280 2 6 0 1.292025 1.357888 0.367018 3 6 0 1.472499 -1.311186 -0.104540 4 6 0 2.341032 -0.462069 -0.790356 5 1 0 2.844265 1.643216 -1.110600 6 1 0 2.939995 -0.859069 -1.622481 7 6 0 -0.299524 0.707601 -1.069738 8 1 0 0.137511 1.335258 -1.847099 9 6 0 -0.290204 -0.683304 -1.079439 10 1 0 0.002486 -1.313181 -1.928830 11 1 0 1.438978 -2.385625 -0.355366 12 1 0 1.002634 2.422771 0.408403 13 6 0 1.120743 -0.971770 1.309035 14 1 0 0.229006 -1.558993 1.654162 15 1 0 1.989276 -1.305269 1.944786 16 6 0 0.880019 0.517338 1.523968 17 1 0 -0.207983 0.705309 1.746623 18 1 0 1.442613 0.859567 2.436346 19 6 0 -1.457085 1.142501 -0.253065 20 6 0 -1.438853 -1.131815 -0.236111 21 8 0 -2.160228 -0.000759 0.184574 22 8 0 -1.872070 2.214155 0.159109 23 8 0 -1.858658 -2.214853 0.138205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269496 0.8714731 0.6694560 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.0444532148 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=895364. SCF Done: E(RAM1) = -0.467148987411E-01 A.U. after 20 cycles Convg = 0.5752D-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 0.003736450 0.000794955 0.004707294 2 6 -0.000679547 0.004174072 -0.005225263 3 6 -0.001770452 0.001538170 0.009587590 4 6 -0.000213418 -0.003305527 -0.000955129 5 1 0.000154131 0.001693861 -0.002223747 6 1 -0.001780869 -0.002495112 -0.000215763 7 6 -0.001226017 -0.017733769 -0.003805022 8 1 0.000370858 -0.003797616 0.000530481 9 6 0.001733828 0.021488957 -0.004903090 10 1 -0.001070950 -0.000136456 0.000275306 11 1 0.001595413 -0.001105785 -0.000724697 12 1 -0.002073540 0.001445347 0.001034764 13 6 -0.001036134 -0.001077022 -0.001691503 14 1 0.000777099 0.000086456 -0.001382162 15 1 0.000584064 -0.000629573 0.000561075 16 6 0.002010314 0.000504055 -0.000926905 17 1 -0.000423193 0.000857865 0.001030520 18 1 -0.001136519 0.000115986 -0.001125633 19 6 -0.001394832 -0.003942929 0.004607169 20 6 -0.000196189 0.003211446 0.001538098 21 8 -0.000184876 -0.001016751 0.002950848 22 8 0.001938303 0.000033431 -0.002818850 23 8 0.000286075 -0.000704061 -0.000825383 ------------------------------------------------------------------- Cartesian Forces: Max 0.021488957 RMS 0.004079285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016122029 RMS 0.001790880 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 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 --- -0.08053 0.00180 0.00361 0.00735 0.00905 Eigenvalues --- 0.01043 0.01225 0.01526 0.01801 0.02043 Eigenvalues --- 0.02252 0.02585 0.02756 0.02982 0.03153 Eigenvalues --- 0.03338 0.03368 0.03517 0.03624 0.03704 Eigenvalues --- 0.03812 0.04045 0.04228 0.04756 0.06091 Eigenvalues --- 0.06707 0.06772 0.07218 0.07424 0.07987 Eigenvalues --- 0.08515 0.08984 0.09978 0.10574 0.12112 Eigenvalues --- 0.13165 0.14309 0.15838 0.17077 0.24352 Eigenvalues --- 0.26047 0.26725 0.29457 0.29603 0.30940 Eigenvalues --- 0.31892 0.31935 0.32176 0.32285 0.32387 Eigenvalues --- 0.33137 0.33306 0.35792 0.37025 0.37523 Eigenvalues --- 0.38435 0.41083 0.43043 0.47130 0.52036 Eigenvalues --- 0.61437 1.18668 1.19481 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.58208 -0.49104 -0.24202 -0.13686 0.12784 D55 R13 D64 D6 D74 1 0.12531 0.12438 -0.11655 0.11364 0.11202 RFO step: Lambda0=2.391018148D-05 Lambda=-4.48952897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04446629 RMS(Int)= 0.00113989 Iteration 2 RMS(Cart)= 0.00141494 RMS(Int)= 0.00031742 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00031742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63773 -0.00385 0.00000 -0.00757 -0.00741 2.63032 R2 2.64811 -0.00253 0.00000 -0.00827 -0.00806 2.64006 R3 2.07600 0.00031 0.00000 0.00194 0.00194 2.07794 R4 4.23407 -0.00094 0.00000 -0.07784 -0.07844 4.15563 R5 2.08679 0.00015 0.00000 -0.00335 -0.00296 2.08383 R6 2.81233 -0.00005 0.00000 0.00244 0.00251 2.81484 R7 2.63594 0.00343 0.00000 0.00065 0.00070 2.63664 R8 3.98718 0.00098 0.00000 0.07611 0.07614 4.06332 R9 2.08595 -0.00081 0.00000 -0.00316 -0.00316 2.08279 R10 2.82647 -0.00304 0.00000 -0.01099 -0.01098 2.81550 R11 2.07766 -0.00017 0.00000 -0.00066 -0.00066 2.07701 R12 2.06079 0.00121 0.00000 0.00228 0.00228 2.06307 R13 2.62855 0.01612 0.00000 0.03554 0.03535 2.66391 R14 4.93589 -0.00201 0.00000 -0.05344 -0.05328 4.88260 R15 2.80039 0.00224 0.00000 0.00760 0.00762 2.80801 R16 2.07343 -0.00009 0.00000 -0.00589 -0.00589 2.06754 R17 2.82308 0.00091 0.00000 -0.00626 -0.00622 2.81686 R18 2.12049 0.00014 0.00000 0.00200 0.00200 2.12248 R19 2.12941 -0.00032 0.00000 -0.00058 -0.00058 2.12883 R20 2.87933 -0.00162 0.00000 -0.00366 -0.00359 2.87574 R21 2.12849 -0.00041 0.00000 -0.00289 -0.00289 2.12559 R22 2.12631 -0.00026 0.00000 0.00084 0.00084 2.12715 R23 2.66778 0.00325 0.00000 -0.00171 -0.00181 2.66597 R24 2.30712 -0.00027 0.00000 -0.00045 -0.00045 2.30667 R25 2.65683 0.00437 0.00000 0.00608 0.00600 2.66283 R26 2.30618 -0.00080 0.00000 0.00010 0.00010 2.30628 A1 2.06052 0.00146 0.00000 0.00330 0.00347 2.06399 A2 2.08899 0.00153 0.00000 0.01874 0.01860 2.10758 A3 2.12391 -0.00288 0.00000 -0.02375 -0.02386 2.10005 A4 1.56074 0.00068 0.00000 0.02407 0.02404 1.58478 A5 2.11079 0.00064 0.00000 -0.00343 -0.00402 2.10677 A6 2.10883 -0.00110 0.00000 -0.00600 -0.00675 2.10208 A7 1.70917 0.00097 0.00000 0.02411 0.02389 1.73306 A8 2.02970 0.00018 0.00000 -0.00694 -0.00756 2.02214 A9 1.68289 -0.00034 0.00000 -0.03259 -0.03267 1.65023 A10 2.09406 0.00131 0.00000 0.00572 0.00468 2.09874 A11 2.06345 -0.00142 0.00000 0.01117 0.01058 2.07403 A12 1.73077 -0.00143 0.00000 -0.02432 -0.02402 1.70675 A13 1.74434 0.00106 0.00000 -0.00145 -0.00141 1.74294 A14 2.01362 0.00047 0.00000 0.01230 0.01195 2.02558 A15 2.06215 0.00018 0.00000 -0.00238 -0.00230 2.05985 A16 2.12306 -0.00301 0.00000 -0.02173 -0.02183 2.10123 A17 2.08464 0.00297 0.00000 0.02520 0.02519 2.10982 A18 1.57618 0.00035 0.00000 0.00803 0.00819 1.58437 A19 1.86495 -0.00199 0.00000 -0.00513 -0.00553 1.85942 A20 1.68736 0.00081 0.00000 0.00657 0.00652 1.69388 A21 2.17472 0.00183 0.00000 0.02426 0.02436 2.19908 A22 1.39557 -0.00043 0.00000 -0.02685 -0.02634 1.36922 A23 2.13764 -0.00064 0.00000 -0.02369 -0.02372 2.11392 A24 2.28794 -0.00172 0.00000 0.00441 0.00327 2.29122 A25 1.87815 -0.00085 0.00000 -0.00633 -0.00632 1.87183 A26 1.45538 0.00102 0.00000 0.02656 0.02702 1.48240 A27 1.87543 -0.00161 0.00000 0.00777 0.00584 1.88128 A28 1.53479 0.00142 0.00000 0.01369 0.01466 1.54945 A29 1.86730 0.00001 0.00000 -0.06715 -0.06646 1.80084 A30 2.19103 0.00035 0.00000 0.00388 0.00367 2.19470 A31 1.86620 -0.00114 0.00000 -0.00253 -0.00292 1.86328 A32 2.05982 0.00098 0.00000 0.02386 0.02361 2.08343 A33 1.93780 -0.00065 0.00000 -0.00725 -0.00716 1.93064 A34 1.85958 0.00025 0.00000 0.00737 0.00748 1.86706 A35 1.97387 0.00053 0.00000 0.00244 0.00213 1.97600 A36 1.85888 0.00036 0.00000 0.00043 0.00039 1.85928 A37 1.92038 0.00057 0.00000 0.00142 0.00143 1.92181 A38 1.90862 -0.00110 0.00000 -0.00438 -0.00422 1.90440 A39 1.98077 0.00102 0.00000 0.00206 0.00187 1.98264 A40 1.90375 0.00035 0.00000 0.01438 0.01447 1.91822 A41 1.89670 -0.00071 0.00000 -0.01471 -0.01469 1.88201 A42 1.92154 -0.00019 0.00000 -0.00312 -0.00333 1.91821 A43 1.90990 -0.00091 0.00000 -0.00316 -0.00298 1.90692 A44 1.84619 0.00039 0.00000 0.00459 0.00463 1.85082 A45 1.89889 -0.00102 0.00000 0.00330 0.00266 1.90155 A46 2.35911 0.00061 0.00000 -0.00305 -0.00317 2.35594 A47 2.02293 0.00042 0.00000 0.00258 0.00244 2.02538 A48 1.89853 -0.00052 0.00000 0.00529 0.00500 1.90353 A49 2.35193 0.00050 0.00000 0.00100 0.00114 2.35307 A50 2.03272 0.00002 0.00000 -0.00628 -0.00613 2.02659 A51 1.87883 0.00353 0.00000 0.00565 0.00499 1.88382 D1 -1.15050 -0.00240 0.00000 -0.03669 -0.03624 -1.18674 D2 -2.85294 -0.00204 0.00000 -0.06343 -0.06322 -2.91616 D3 0.57555 -0.00094 0.00000 0.00546 0.00539 0.58094 D4 1.84392 -0.00177 0.00000 -0.05154 -0.05136 1.79256 D5 0.14148 -0.00141 0.00000 -0.07828 -0.07834 0.06314 D6 -2.71321 -0.00031 0.00000 -0.00939 -0.00973 -2.72295 D7 -0.03691 0.00007 0.00000 0.01017 0.01018 -0.02673 D8 2.92885 0.00129 0.00000 0.01995 0.01977 2.94862 D9 -3.02823 -0.00097 0.00000 0.02150 0.02147 -3.00675 D10 -0.06246 0.00024 0.00000 0.03128 0.03106 -0.03140 D11 -0.98389 -0.00238 0.00000 -0.08544 -0.08533 -1.06922 D12 1.22417 -0.00075 0.00000 -0.05761 -0.05741 1.16676 D13 -3.12664 -0.00184 0.00000 -0.06320 -0.06314 3.09341 D14 -3.09688 -0.00144 0.00000 -0.08488 -0.08499 3.10131 D15 -0.88882 0.00019 0.00000 -0.05704 -0.05707 -0.94589 D16 1.04355 -0.00091 0.00000 -0.06263 -0.06279 0.98076 D17 -0.42765 0.00039 0.00000 -0.04139 -0.04141 -0.46906 D18 -2.57688 -0.00033 0.00000 -0.04950 -0.04933 -2.62621 D19 1.70142 -0.00060 0.00000 -0.05469 -0.05447 1.64694 D20 1.21448 0.00159 0.00000 0.00056 0.00012 1.21460 D21 -0.93475 0.00086 0.00000 -0.00755 -0.00780 -0.94254 D22 -2.93963 0.00060 0.00000 -0.01275 -0.01294 -2.95258 D23 2.98809 0.00136 0.00000 0.02389 0.02346 3.01154 D24 0.83886 0.00063 0.00000 0.01578 0.01554 0.85440 D25 -1.16603 0.00037 0.00000 0.01059 0.01039 -1.15563 D26 1.21547 0.00132 0.00000 -0.01310 -0.01346 1.20201 D27 -1.75428 0.00074 0.00000 -0.01787 -0.01821 -1.77248 D28 3.03895 -0.00024 0.00000 -0.06076 -0.06089 2.97806 D29 0.06921 -0.00082 0.00000 -0.06553 -0.06564 0.00357 D30 -0.61591 0.00065 0.00000 0.00477 0.00479 -0.61112 D31 2.69753 0.00008 0.00000 0.00001 0.00005 2.69757 D32 -0.83727 0.00024 0.00000 -0.06470 -0.06445 -0.90172 D33 1.37497 0.00082 0.00000 -0.05409 -0.05382 1.32115 D34 -2.83618 0.00231 0.00000 -0.03294 -0.03278 -2.86896 D35 -2.96376 -0.00070 0.00000 -0.05652 -0.05672 -3.02048 D36 -0.75152 -0.00012 0.00000 -0.04591 -0.04609 -0.79761 D37 1.32051 0.00138 0.00000 -0.02476 -0.02504 1.29547 D38 1.26053 -0.00109 0.00000 -0.06215 -0.06221 1.19832 D39 -2.81041 -0.00050 0.00000 -0.05153 -0.05158 -2.86200 D40 -0.73838 0.00099 0.00000 -0.03039 -0.03054 -0.76892 D41 2.88222 -0.00071 0.00000 -0.04368 -0.04387 2.83835 D42 -1.38375 -0.00047 0.00000 -0.04270 -0.04286 -1.42660 D43 0.71361 -0.00135 0.00000 -0.04177 -0.04180 0.67180 D44 1.08653 -0.00050 0.00000 -0.00792 -0.00774 1.07879 D45 3.10375 -0.00027 0.00000 -0.00695 -0.00673 3.09702 D46 -1.08208 -0.00115 0.00000 -0.00602 -0.00567 -1.08776 D47 -0.74949 0.00043 0.00000 0.01700 0.01703 -0.73246 D48 1.26773 0.00066 0.00000 0.01798 0.01804 1.28577 D49 -2.91811 -0.00022 0.00000 0.01891 0.01909 -2.89901 D50 -0.22327 0.00125 0.00000 0.07106 0.07085 -0.15242 D51 -1.97323 0.00050 0.00000 0.04533 0.04525 -1.92798 D52 1.77638 -0.00005 0.00000 -0.00382 -0.00395 1.77243 D53 1.56507 0.00102 0.00000 0.08876 0.08868 1.65375 D54 -0.18489 0.00026 0.00000 0.06303 0.06307 -0.12181 D55 -2.71846 -0.00029 0.00000 0.01388 0.01388 -2.70458 D56 -0.33209 0.00139 0.00000 0.10123 0.10150 -0.23058 D57 -2.08205 0.00063 0.00000 0.07550 0.07590 -2.00615 D58 1.66756 0.00008 0.00000 0.02635 0.02670 1.69427 D59 -2.01963 0.00147 0.00000 0.06817 0.06815 -1.95147 D60 2.51360 0.00072 0.00000 0.04244 0.04255 2.55615 D61 -0.01998 0.00016 0.00000 -0.00671 -0.00665 -0.02662 D62 -1.95517 0.00192 0.00000 0.04569 0.04587 -1.90931 D63 1.10857 0.00220 0.00000 0.09480 0.09480 1.20337 D64 2.67617 0.00108 0.00000 0.03582 0.03614 2.71230 D65 -0.54328 0.00136 0.00000 0.08493 0.08507 -0.45821 D66 -0.03381 -0.00012 0.00000 0.04114 0.04085 0.00704 D67 3.02993 0.00015 0.00000 0.09025 0.08979 3.11972 D68 -2.32193 0.00147 0.00000 0.02876 0.02940 -2.29253 D69 0.74181 0.00175 0.00000 0.07787 0.07834 0.82015 D70 2.07287 -0.00260 0.00000 -0.05438 -0.05453 2.01834 D71 -1.07322 -0.00205 0.00000 -0.05101 -0.05116 -1.12438 D72 0.06775 -0.00021 0.00000 -0.03006 -0.02978 0.03797 D73 -3.07834 0.00034 0.00000 -0.02669 -0.02641 -3.10475 D74 -2.51929 -0.00054 0.00000 -0.06765 -0.06790 -2.58720 D75 0.61780 0.00001 0.00000 -0.06428 -0.06453 0.55327 D76 -0.19278 -0.00003 0.00000 0.05692 0.05693 -0.13586 D77 1.94665 0.00101 0.00000 0.07477 0.07464 2.02129 D78 -2.31449 0.00085 0.00000 0.07672 0.07663 -2.23786 D79 -2.37088 0.00000 0.00000 0.06354 0.06366 -2.30722 D80 -0.23145 0.00103 0.00000 0.08140 0.08138 -0.15007 D81 1.79060 0.00087 0.00000 0.08334 0.08336 1.87396 D82 1.87632 -0.00012 0.00000 0.06476 0.06483 1.94115 D83 -2.26743 0.00092 0.00000 0.08262 0.08254 -2.18489 D84 -0.24539 0.00076 0.00000 0.08456 0.08453 -0.16086 D85 0.07619 0.00016 0.00000 -0.05955 -0.05930 0.01689 D86 -3.00441 -0.00008 0.00000 -0.09773 -0.09753 -3.10194 D87 -0.08843 -0.00014 0.00000 0.05503 0.05487 -0.03356 D88 3.05673 -0.00058 0.00000 0.05234 0.05219 3.10892 Item Value Threshold Converged? Maximum Force 0.016122 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.187732 0.001800 NO RMS Displacement 0.044564 0.001200 NO Predicted change in Energy=-2.870975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525041 -0.554949 -0.484217 2 6 0 -1.627215 -1.179552 0.376700 3 6 0 -1.590627 1.528228 0.234966 4 6 0 -2.496848 0.839087 -0.571612 5 1 0 -3.130307 -1.143265 -1.188950 6 1 0 -3.055512 1.358010 -1.363223 7 6 0 0.060632 -0.581022 -0.899552 8 1 0 -0.349099 -1.152238 -1.734839 9 6 0 0.146013 0.823772 -0.819192 10 1 0 -0.087650 1.525496 -1.625436 11 1 0 -1.426525 2.608197 0.088318 12 1 0 -1.463795 -2.268931 0.326384 13 6 0 -1.294465 1.000172 1.596302 14 1 0 -0.346657 1.449925 1.997415 15 1 0 -2.125623 1.348574 2.272214 16 6 0 -1.215008 -0.518703 1.646396 17 1 0 -0.173018 -0.838734 1.923970 18 1 0 -1.886001 -0.898738 2.466401 19 6 0 1.141599 -1.137708 -0.045373 20 6 0 1.262062 1.133546 0.119111 21 8 0 1.855019 -0.072356 0.543121 22 8 0 1.507899 -2.261366 0.259877 23 8 0 1.745351 2.158357 0.572586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391904 0.000000 3 C 2.393738 2.711733 0.000000 4 C 1.397058 2.393838 1.395249 0.000000 5 H 1.099596 2.170682 3.396325 2.170736 0.000000 6 H 2.171051 3.392135 2.174643 1.099106 2.508453 7 C 2.618947 2.199064 2.909075 2.943630 3.252992 8 H 2.579832 2.468385 3.550552 3.151397 2.834289 9 C 3.024501 2.930495 2.150216 2.654477 3.839300 10 H 3.401692 3.700823 2.391661 2.717708 4.070696 11 H 3.397062 3.804009 1.102166 2.170449 4.313671 12 H 2.172798 1.102717 3.800376 3.396082 2.518060 13 C 2.874244 2.519791 1.489896 2.484256 3.965131 14 H 3.863078 3.343755 2.158661 3.405341 4.962485 15 H 3.373552 3.198876 2.113972 2.912857 4.381588 16 C 2.501402 1.489552 2.514587 2.899356 3.478165 17 H 3.378152 2.150556 3.234943 3.800421 4.304483 18 H 3.038537 2.124306 3.310092 3.552843 3.869068 19 C 3.738507 2.801112 3.827644 4.174080 4.422327 20 C 4.190127 3.710080 2.882192 3.833172 5.117401 21 O 4.524737 3.657805 3.811733 4.583897 5.385201 22 O 4.441862 3.318570 4.895151 5.132464 4.986201 23 O 5.168666 4.749127 3.411715 4.587583 6.146198 6 7 8 9 10 6 H 0.000000 7 C 3.699350 0.000000 8 H 3.710002 1.091729 0.000000 9 C 3.291070 1.409678 2.233419 0.000000 10 H 2.984127 2.233006 2.692691 1.094095 0.000000 11 H 2.514665 3.654948 4.315741 2.545708 2.429358 12 H 4.306162 2.583763 2.595803 3.669964 4.483420 13 C 3.462387 3.250500 4.077143 2.817926 3.480225 14 H 4.317433 3.561326 4.549833 2.927126 3.632883 15 H 3.752490 4.308498 5.046443 3.872021 4.401853 16 C 3.995911 2.848331 3.547382 3.119895 4.019275 17 H 4.892861 2.844869 3.676435 3.223452 4.265577 18 H 4.596377 3.901276 4.480709 4.229804 5.084693 19 C 5.057774 1.485937 2.253150 2.331821 3.331712 20 C 4.570464 2.328272 3.355261 1.490616 2.240266 21 O 5.458334 2.357938 3.348639 2.362127 3.321104 22 O 6.046408 2.502482 2.942363 3.540791 4.521118 23 O 5.237958 3.536900 4.546534 2.505204 2.931161 11 12 13 14 15 11 H 0.000000 12 H 4.883077 0.000000 13 C 2.208439 3.511182 0.000000 14 H 2.480395 4.227320 1.123169 0.000000 15 H 2.616255 4.160603 1.126528 1.802917 0.000000 16 C 3.499979 2.206269 1.521777 2.180079 2.169699 17 H 4.101492 2.502769 2.178666 2.296411 2.952670 18 H 4.262041 2.575919 2.170909 2.847059 2.268378 19 C 4.543671 2.864602 3.633186 3.617145 4.714611 20 C 3.066602 4.364642 2.955624 2.493210 4.019764 21 O 4.261543 3.985780 3.489808 3.046258 4.566654 22 O 5.687963 2.972447 4.502989 4.498010 5.503059 23 O 3.240011 5.473583 3.410260 2.628405 4.304524 16 17 18 19 20 16 C 0.000000 17 H 1.124816 0.000000 18 H 1.125640 1.797816 0.000000 19 C 2.966285 2.386612 3.941126 0.000000 20 C 3.346401 3.034280 4.421566 2.280386 0.000000 21 O 3.292645 2.570411 4.286857 1.410769 1.409107 22 O 3.517603 2.760176 4.271306 1.220640 3.406711 23 O 4.133212 3.806432 5.110683 3.407409 1.220429 21 22 23 21 O 0.000000 22 O 2.234387 0.000000 23 O 2.233601 4.437130 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 -2.240261 -0.919270 -0.552847 2 6 0 -1.254378 -1.382075 0.313896 3 6 0 -1.490060 1.295806 -0.042341 4 6 0 -2.352820 0.459071 -0.751031 5 1 0 -2.809947 -1.618882 -1.181426 6 1 0 -2.988470 0.855092 -1.555486 7 6 0 0.318473 -0.733157 -1.079276 8 1 0 -0.063219 -1.407983 -1.847907 9 6 0 0.267858 0.675190 -1.113781 10 1 0 -0.063145 1.282305 -1.961656 11 1 0 -1.438673 2.370637 -0.280813 12 1 0 -0.986330 -2.451337 0.342405 13 6 0 -1.093732 0.912873 1.341883 14 1 0 -0.180842 1.482535 1.663795 15 1 0 -1.929918 1.235246 2.024477 16 6 0 -0.863179 -0.582140 1.507978 17 1 0 0.214727 -0.777357 1.763358 18 1 0 -1.463023 -0.955191 2.384383 19 6 0 1.479542 -1.111697 -0.232733 20 6 0 1.381489 1.166487 -0.253321 21 8 0 2.105517 0.061820 0.237675 22 8 0 1.965721 -2.166204 0.143575 23 8 0 1.777668 2.266685 0.096039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220468 0.8795477 0.6743119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.4807877088 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=895364. SCF Done: E(RAM1) = -0.495424376530E-01 A.U. after 19 cycles Convg = 0.4508D-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 -0.001206918 -0.000051552 -0.000059335 2 6 0.001436020 -0.000065178 -0.000529951 3 6 -0.001161932 0.000804907 0.000899060 4 6 0.000460917 0.000488108 -0.000055196 5 1 0.000416932 -0.000111922 -0.000443000 6 1 -0.000227916 0.000086473 0.000063108 7 6 0.000915635 0.000055080 0.000843871 8 1 0.000333293 -0.000437208 0.000278779 9 6 0.000495960 0.000079079 -0.002537590 10 1 -0.001080401 -0.000224264 0.000319770 11 1 0.000507208 -0.000075395 0.000076862 12 1 -0.000551678 0.000214964 0.000207625 13 6 -0.000106974 -0.000328615 0.000211861 14 1 0.000340358 -0.000037805 -0.000584280 15 1 0.000337646 0.000095984 0.000354684 16 6 0.000434894 -0.000479679 0.000021794 17 1 -0.000221124 -0.000060306 0.000542273 18 1 -0.000497310 0.000056910 -0.000372449 19 6 -0.000882588 0.000184837 0.001343328 20 6 -0.000091682 -0.000065885 0.000162219 21 8 -0.000659651 -0.000136665 0.000699956 22 8 0.000724609 0.000084271 -0.001050747 23 8 0.000284705 -0.000076140 -0.000392640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537590 RMS 0.000609452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000819380 RMS 0.000215897 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 32 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 --- -0.08070 0.00145 0.00369 0.00747 0.00903 Eigenvalues --- 0.01047 0.01228 0.01522 0.01795 0.02047 Eigenvalues --- 0.02258 0.02582 0.02762 0.02976 0.03142 Eigenvalues --- 0.03331 0.03376 0.03514 0.03625 0.03702 Eigenvalues --- 0.03815 0.04046 0.04209 0.04774 0.06198 Eigenvalues --- 0.06737 0.06816 0.07224 0.07430 0.08016 Eigenvalues --- 0.08528 0.08996 0.09984 0.10575 0.12134 Eigenvalues --- 0.13183 0.14333 0.15869 0.17100 0.24379 Eigenvalues --- 0.26104 0.26748 0.29487 0.29628 0.30946 Eigenvalues --- 0.31896 0.31938 0.32176 0.32285 0.32389 Eigenvalues --- 0.33141 0.33320 0.35818 0.37050 0.37561 Eigenvalues --- 0.38445 0.41108 0.43080 0.47180 0.52096 Eigenvalues --- 0.61466 1.18671 1.19482 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58293 -0.49086 -0.24159 -0.13705 0.12636 R7 R13 D74 D64 D6 1 0.12583 0.12356 0.11531 -0.11394 0.11332 RFO step: Lambda0=1.112197166D-06 Lambda=-1.34450226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06642293 RMS(Int)= 0.00189612 Iteration 2 RMS(Cart)= 0.00235281 RMS(Int)= 0.00066595 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00066595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63032 0.00082 0.00000 0.01017 0.01062 2.64094 R2 2.64006 0.00056 0.00000 0.00170 0.00234 2.64240 R3 2.07794 0.00011 0.00000 -0.00029 -0.00029 2.07764 R4 4.15563 -0.00019 0.00000 -0.04896 -0.05054 4.10509 R5 2.08383 -0.00017 0.00000 -0.00063 0.00028 2.08411 R6 2.81484 0.00000 0.00000 -0.00006 -0.00024 2.81461 R7 2.63664 0.00003 0.00000 -0.00059 -0.00044 2.63620 R8 4.06332 0.00028 0.00000 0.01466 0.01486 4.07818 R9 2.08279 -0.00001 0.00000 0.00033 0.00033 2.08312 R10 2.81550 0.00026 0.00000 0.00291 0.00311 2.81860 R11 2.07701 0.00011 0.00000 0.00161 0.00161 2.07862 R12 2.06307 -0.00011 0.00000 0.00019 0.00019 2.06326 R13 2.66391 -0.00009 0.00000 -0.00861 -0.00923 2.65467 R14 4.88260 -0.00001 0.00000 -0.03228 -0.03184 4.85076 R15 2.80801 -0.00010 0.00000 0.00138 0.00159 2.80960 R16 2.06754 -0.00015 0.00000 -0.00332 -0.00332 2.06422 R17 2.81686 0.00008 0.00000 -0.00111 -0.00131 2.81555 R18 2.12248 0.00006 0.00000 0.00107 0.00107 2.12355 R19 2.12883 -0.00001 0.00000 -0.00054 -0.00054 2.12829 R20 2.87574 0.00023 0.00000 0.00174 0.00175 2.87749 R21 2.12559 -0.00005 0.00000 -0.00108 -0.00108 2.12451 R22 2.12715 0.00001 0.00000 0.00085 0.00085 2.12800 R23 2.66597 -0.00027 0.00000 -0.00301 -0.00289 2.66308 R24 2.30667 -0.00012 0.00000 -0.00046 -0.00046 2.30622 R25 2.66283 -0.00006 0.00000 -0.00020 -0.00034 2.66249 R26 2.30628 -0.00010 0.00000 0.00024 0.00024 2.30652 A1 2.06399 -0.00022 0.00000 -0.00585 -0.00609 2.05790 A2 2.10758 0.00001 0.00000 -0.00320 -0.00309 2.10449 A3 2.10005 0.00020 0.00000 0.00770 0.00772 2.10776 A4 1.58478 0.00008 0.00000 0.02624 0.02558 1.61036 A5 2.10677 0.00003 0.00000 -0.00261 -0.00235 2.10443 A6 2.10208 0.00000 0.00000 -0.00649 -0.00694 2.09514 A7 1.73306 -0.00002 0.00000 0.00730 0.00680 1.73986 A8 2.02214 -0.00010 0.00000 -0.00496 -0.00555 2.01659 A9 1.65023 -0.00016 0.00000 -0.02258 -0.02285 1.62738 A10 2.09874 0.00000 0.00000 0.00798 0.00808 2.10682 A11 2.07403 0.00009 0.00000 0.00906 0.00874 2.08277 A12 1.70675 0.00000 0.00000 -0.00475 -0.00386 1.70290 A13 1.74294 -0.00015 0.00000 0.00241 0.00174 1.74468 A14 2.02558 0.00005 0.00000 -0.00590 -0.00597 2.01961 A15 2.05985 0.00008 0.00000 0.00305 0.00255 2.06240 A16 2.10123 -0.00004 0.00000 -0.00004 0.00014 2.10137 A17 2.10982 -0.00005 0.00000 -0.00318 -0.00292 2.10690 A18 1.58437 0.00001 0.00000 -0.00973 -0.00937 1.57500 A19 1.85942 0.00000 0.00000 0.01301 0.01172 1.87115 A20 1.69388 -0.00006 0.00000 0.02167 0.02212 1.71599 A21 2.19908 0.00001 0.00000 -0.00268 -0.00216 2.19692 A22 1.36922 -0.00007 0.00000 -0.04212 -0.04114 1.32808 A23 2.11392 -0.00016 0.00000 -0.00852 -0.00877 2.10516 A24 2.29122 -0.00002 0.00000 0.02210 0.01886 2.31008 A25 1.87183 0.00015 0.00000 0.00048 0.00011 1.87194 A26 1.48240 0.00001 0.00000 0.04757 0.04816 1.53056 A27 1.88128 0.00022 0.00000 0.00439 0.00121 1.88249 A28 1.54945 -0.00005 0.00000 0.00719 0.00894 1.55839 A29 1.80084 -0.00032 0.00000 -0.05334 -0.05234 1.74850 A30 2.19470 0.00011 0.00000 0.00384 0.00360 2.19830 A31 1.86328 -0.00026 0.00000 0.00125 0.00144 1.86472 A32 2.08343 0.00024 0.00000 0.01631 0.01573 2.09916 A33 1.93064 -0.00008 0.00000 -0.00558 -0.00533 1.92532 A34 1.86706 -0.00002 0.00000 0.00104 0.00136 1.86842 A35 1.97600 0.00006 0.00000 0.00490 0.00395 1.97995 A36 1.85928 0.00005 0.00000 -0.00235 -0.00250 1.85678 A37 1.92181 -0.00001 0.00000 -0.00030 -0.00030 1.92151 A38 1.90440 0.00002 0.00000 0.00201 0.00258 1.90698 A39 1.98264 0.00008 0.00000 -0.00030 -0.00156 1.98108 A40 1.91822 -0.00001 0.00000 0.00352 0.00400 1.92222 A41 1.88201 -0.00005 0.00000 -0.00663 -0.00635 1.87566 A42 1.91821 -0.00002 0.00000 0.00247 0.00243 1.92064 A43 1.90692 -0.00003 0.00000 -0.00185 -0.00108 1.90584 A44 1.85082 0.00002 0.00000 0.00279 0.00260 1.85342 A45 1.90155 0.00003 0.00000 0.00058 0.00037 1.90192 A46 2.35594 -0.00006 0.00000 -0.00261 -0.00277 2.35317 A47 2.02538 0.00003 0.00000 0.00284 0.00269 2.02807 A48 1.90353 0.00015 0.00000 0.00107 0.00042 1.90395 A49 2.35307 -0.00004 0.00000 -0.00099 -0.00068 2.35239 A50 2.02659 -0.00010 0.00000 -0.00008 0.00025 2.02684 A51 1.88382 -0.00007 0.00000 -0.00138 -0.00186 1.88196 D1 -1.18674 -0.00008 0.00000 -0.00633 -0.00512 -1.19185 D2 -2.91616 -0.00030 0.00000 -0.03013 -0.02950 -2.94566 D3 0.58094 -0.00006 0.00000 0.01713 0.01717 0.59811 D4 1.79256 -0.00018 0.00000 -0.01499 -0.01424 1.77832 D5 0.06314 -0.00040 0.00000 -0.03879 -0.03863 0.02451 D6 -2.72295 -0.00016 0.00000 0.00847 0.00804 -2.71490 D7 -0.02673 0.00009 0.00000 0.01746 0.01736 -0.00937 D8 2.94862 0.00004 0.00000 0.01603 0.01556 2.96418 D9 -3.00675 0.00020 0.00000 0.02713 0.02755 -2.97920 D10 -0.03140 0.00016 0.00000 0.02569 0.02575 -0.00565 D11 -1.06922 -0.00033 0.00000 -0.08764 -0.08774 -1.15696 D12 1.16676 -0.00031 0.00000 -0.09104 -0.09082 1.07593 D13 3.09341 -0.00017 0.00000 -0.07952 -0.07937 3.01404 D14 3.10131 -0.00034 0.00000 -0.08710 -0.08694 3.01437 D15 -0.94589 -0.00032 0.00000 -0.09050 -0.09002 -1.03591 D16 0.98076 -0.00018 0.00000 -0.07897 -0.07857 0.90219 D17 -0.46906 -0.00016 0.00000 -0.07261 -0.07261 -0.54168 D18 -2.62621 -0.00018 0.00000 -0.07833 -0.07773 -2.70394 D19 1.64694 -0.00018 0.00000 -0.07983 -0.07941 1.56754 D20 1.21460 -0.00008 0.00000 -0.03863 -0.03990 1.17471 D21 -0.94254 -0.00010 0.00000 -0.04435 -0.04502 -0.98756 D22 -2.95258 -0.00010 0.00000 -0.04585 -0.04669 -2.99927 D23 3.01154 0.00005 0.00000 -0.02803 -0.02885 2.98270 D24 0.85440 0.00003 0.00000 -0.03375 -0.03397 0.82043 D25 -1.15563 0.00003 0.00000 -0.03525 -0.03564 -1.19127 D26 1.20201 -0.00017 0.00000 -0.00482 -0.00595 1.19606 D27 -1.77248 -0.00012 0.00000 -0.00369 -0.00445 -1.77694 D28 2.97806 -0.00026 0.00000 -0.02260 -0.02301 2.95506 D29 0.00357 -0.00022 0.00000 -0.02148 -0.02151 -0.01794 D30 -0.61112 0.00008 0.00000 0.00365 0.00369 -0.60743 D31 2.69757 0.00013 0.00000 0.00477 0.00519 2.70276 D32 -0.90172 -0.00045 0.00000 -0.09650 -0.09588 -0.99760 D33 1.32115 -0.00031 0.00000 -0.08864 -0.08823 1.23292 D34 -2.86896 -0.00011 0.00000 -0.07582 -0.07533 -2.94429 D35 -3.02048 -0.00041 0.00000 -0.09912 -0.09894 -3.11942 D36 -0.79761 -0.00027 0.00000 -0.09126 -0.09129 -0.88890 D37 1.29547 -0.00007 0.00000 -0.07844 -0.07840 1.21707 D38 1.19832 -0.00043 0.00000 -0.09226 -0.09209 1.10623 D39 -2.86200 -0.00028 0.00000 -0.08441 -0.08444 -2.94644 D40 -0.76892 -0.00008 0.00000 -0.07159 -0.07155 -0.84047 D41 2.83835 -0.00025 0.00000 -0.06042 -0.06077 2.77758 D42 -1.42660 -0.00025 0.00000 -0.06552 -0.06572 -1.49233 D43 0.67180 -0.00021 0.00000 -0.05937 -0.05918 0.61262 D44 1.07879 0.00001 0.00000 -0.03787 -0.03733 1.04147 D45 3.09702 0.00001 0.00000 -0.04297 -0.04228 3.05474 D46 -1.08776 0.00005 0.00000 -0.03681 -0.03574 -1.12350 D47 -0.73246 0.00007 0.00000 -0.03195 -0.03205 -0.76452 D48 1.28577 0.00007 0.00000 -0.03705 -0.03701 1.24876 D49 -2.89901 0.00011 0.00000 -0.03089 -0.03047 -2.92948 D50 -0.15242 0.00037 0.00000 0.10744 0.10744 -0.04498 D51 -1.92798 0.00021 0.00000 0.09260 0.09287 -1.83511 D52 1.77243 -0.00002 0.00000 0.04921 0.04924 1.82167 D53 1.65375 0.00039 0.00000 0.10391 0.10354 1.75729 D54 -0.12181 0.00023 0.00000 0.08907 0.08897 -0.03284 D55 -2.70458 0.00001 0.00000 0.04568 0.04535 -2.65924 D56 -0.23058 0.00052 0.00000 0.15519 0.15612 -0.07446 D57 -2.00615 0.00036 0.00000 0.14035 0.14155 -1.86459 D58 1.69427 0.00013 0.00000 0.09696 0.09793 1.79220 D59 -1.95147 0.00037 0.00000 0.07811 0.07805 -1.87342 D60 2.55615 0.00021 0.00000 0.06326 0.06348 2.61963 D61 -0.02662 -0.00001 0.00000 0.01987 0.01986 -0.00676 D62 -1.90931 0.00013 0.00000 -0.00983 -0.00910 -1.91841 D63 1.20337 0.00041 0.00000 0.02750 0.02788 1.23125 D64 2.71230 0.00018 0.00000 -0.01018 -0.00992 2.70238 D65 -0.45821 0.00046 0.00000 0.02714 0.02706 -0.43115 D66 0.00704 0.00015 0.00000 0.01239 0.01201 0.01905 D67 3.11972 0.00043 0.00000 0.04972 0.04899 -3.11448 D68 -2.29253 0.00014 0.00000 -0.02712 -0.02566 -2.31818 D69 0.82015 0.00043 0.00000 0.01020 0.01132 0.83147 D70 2.01834 -0.00012 0.00000 -0.06357 -0.06548 1.95286 D71 -1.12438 -0.00014 0.00000 -0.06784 -0.06943 -1.19382 D72 0.03797 -0.00013 0.00000 -0.04600 -0.04560 -0.00763 D73 -3.10475 -0.00015 0.00000 -0.05027 -0.04955 3.12889 D74 -2.58720 -0.00029 0.00000 -0.08176 -0.08198 -2.66917 D75 0.55327 -0.00032 0.00000 -0.08603 -0.08593 0.46734 D76 -0.13586 0.00028 0.00000 0.08776 0.08764 -0.04822 D77 2.02129 0.00031 0.00000 0.09405 0.09362 2.11491 D78 -2.23786 0.00032 0.00000 0.09774 0.09751 -2.14035 D79 -2.30722 0.00036 0.00000 0.09170 0.09197 -2.21525 D80 -0.15007 0.00039 0.00000 0.09799 0.09794 -0.05212 D81 1.87396 0.00039 0.00000 0.10168 0.10184 1.97580 D82 1.94115 0.00030 0.00000 0.09354 0.09365 2.03480 D83 -2.18489 0.00033 0.00000 0.09983 0.09963 -2.08526 D84 -0.16086 0.00033 0.00000 0.10353 0.10353 -0.05733 D85 0.01689 -0.00022 0.00000 -0.04132 -0.04062 -0.02373 D86 -3.10194 -0.00044 0.00000 -0.07061 -0.06976 3.11149 D87 -0.03356 0.00021 0.00000 0.05382 0.05310 0.01954 D88 3.10892 0.00023 0.00000 0.05720 0.05623 -3.11804 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.286161 0.001800 NO RMS Displacement 0.066513 0.001200 NO Predicted change in Energy=-9.484285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532104 -0.528733 -0.509784 2 6 0 -1.637423 -1.184866 0.339986 3 6 0 -1.568692 1.524196 0.264944 4 6 0 -2.490669 0.868339 -0.551074 5 1 0 -3.129234 -1.095453 -1.238507 6 1 0 -3.052873 1.419410 -1.319292 7 6 0 0.071556 -0.601265 -0.867395 8 1 0 -0.290088 -1.223618 -1.688358 9 6 0 0.125404 0.802477 -0.860433 10 1 0 -0.159950 1.459332 -1.685247 11 1 0 -1.375586 2.602561 0.142503 12 1 0 -1.501147 -2.277378 0.275540 13 6 0 -1.247512 0.957471 1.606717 14 1 0 -0.258412 1.348947 1.968941 15 1 0 -2.024588 1.345407 2.323714 16 6 0 -1.250739 -0.564908 1.637876 17 1 0 -0.244556 -0.945780 1.964150 18 1 0 -1.986771 -0.917822 2.413625 19 6 0 1.148515 -1.088378 0.034488 20 6 0 1.234393 1.187349 0.057111 21 8 0 1.817473 0.020645 0.589934 22 8 0 1.557256 -2.188020 0.370772 23 8 0 1.720932 2.245889 0.421156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397524 0.000000 3 C 2.396432 2.710972 0.000000 4 C 1.398297 2.395343 1.395018 0.000000 5 H 1.099442 2.173738 3.399738 2.176421 0.000000 6 H 2.172963 3.396904 2.173379 1.099959 2.517319 7 C 2.629105 2.172319 2.913793 2.970656 3.259909 8 H 2.626506 2.435362 3.605647 3.242261 2.877419 9 C 2.992896 2.915150 2.158081 2.635125 3.786522 10 H 3.310776 3.643663 2.406659 2.658548 3.942481 11 H 3.401179 3.801600 1.102340 2.175313 4.319465 12 H 2.176549 1.102863 3.802188 3.399703 2.517926 13 C 2.887656 2.519176 1.491539 2.491877 3.981292 14 H 3.852199 3.312910 2.156653 3.400652 4.950196 15 H 3.434921 3.238418 2.116209 2.951140 4.457293 16 C 2.501129 1.489426 2.519999 2.895363 3.476176 17 H 3.395166 2.152939 3.277410 3.829152 4.312862 18 H 2.999182 2.119748 3.279492 3.497674 3.830776 19 C 3.762498 2.804298 3.776488 4.173163 4.463149 20 C 4.177656 3.735605 2.830891 3.787842 5.092254 21 O 4.519958 3.667702 3.719193 4.536582 5.390620 22 O 4.500164 3.348618 4.854204 5.155273 5.074118 23 O 5.162702 4.801584 3.371479 4.536569 6.119082 6 7 8 9 10 6 H 0.000000 7 C 3.748253 0.000000 8 H 3.841196 1.091828 0.000000 9 C 3.269955 1.404792 2.227814 0.000000 10 H 2.916252 2.229022 2.686106 1.092338 0.000000 11 H 2.519917 3.657679 4.378356 2.549344 2.474957 12 H 4.314810 2.566914 2.536526 3.663551 4.427922 13 C 3.469041 3.207932 4.065873 2.827676 3.503097 14 H 4.315838 3.457891 4.471569 2.907113 3.657181 15 H 3.786071 4.285619 5.070019 3.880210 4.422852 16 C 3.991246 2.833049 3.524284 3.163078 4.041104 17 H 4.925622 2.869889 3.663342 3.342386 4.371478 18 H 4.531434 3.886130 4.449551 4.259128 5.078276 19 C 5.076749 1.486779 2.248570 2.328728 3.340717 20 C 4.508768 2.325090 3.344169 1.489923 2.248105 21 O 5.414976 2.357712 3.343743 2.361763 3.340130 22 O 6.092878 2.501630 2.929637 3.536827 4.525394 23 O 5.147956 3.533708 4.531195 2.504320 2.931437 11 12 13 14 15 11 H 0.000000 12 H 4.883366 0.000000 13 C 2.206048 3.507223 0.000000 14 H 2.481029 4.190731 1.123734 0.000000 15 H 2.599870 4.194470 1.126244 1.801459 0.000000 16 C 3.504938 2.202547 1.522702 2.181092 2.172216 17 H 4.145884 2.490698 2.180835 2.294774 2.923583 18 H 4.233750 2.579851 2.171250 2.884997 2.265329 19 C 4.472782 2.914195 3.521129 3.414982 4.607868 20 C 2.970203 4.419866 2.934957 2.430982 3.972836 21 O 4.130631 4.048825 3.362383 2.824065 4.418418 22 O 5.621685 3.061189 4.391856 4.284966 5.397101 23 O 3.129423 5.555442 3.446336 2.667948 4.296454 16 17 18 19 20 16 C 0.000000 17 H 1.124243 0.000000 18 H 1.126089 1.799478 0.000000 19 C 2.932796 2.384235 3.939467 0.000000 20 C 3.427113 3.220920 4.512294 2.277459 0.000000 21 O 3.294690 2.659776 4.321902 1.409240 1.408929 22 O 3.482080 2.707128 4.283314 1.220398 3.405252 23 O 4.267531 4.053483 5.265554 3.405070 1.220555 21 22 23 21 O 0.000000 22 O 2.234714 0.000000 23 O 2.233722 4.437215 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 -2.286453 -0.776987 -0.627136 2 6 0 -1.322015 -1.370042 0.192143 3 6 0 -1.406204 1.337243 0.078610 4 6 0 -2.324003 0.619456 -0.688530 5 1 0 -2.881443 -1.386687 -1.322136 6 1 0 -2.947538 1.127040 -1.439178 7 6 0 0.299926 -0.712736 -1.094801 8 1 0 -0.060947 -1.366546 -1.891289 9 6 0 0.276417 0.691791 -1.108610 10 1 0 -0.079153 1.319233 -1.929030 11 1 0 -1.278255 2.422521 -0.066150 12 1 0 -1.128440 -2.454347 0.136300 13 6 0 -0.998166 0.809746 1.412754 14 1 0 -0.017860 1.260219 1.727161 15 1 0 -1.764690 1.165715 2.157169 16 6 0 -0.916006 -0.709872 1.464040 17 1 0 0.122485 -1.030125 1.751959 18 1 0 -1.598205 -1.090406 2.275135 19 6 0 1.439057 -1.126282 -0.233480 20 6 0 1.400004 1.150816 -0.244481 21 8 0 2.068480 0.026087 0.278212 22 8 0 1.921658 -2.196621 0.099445 23 8 0 1.842199 2.239857 0.084469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205943 0.8846064 0.6777370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.8961605460 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=895364. SCF Done: E(RAM1) = -0.502616468841E-01 A.U. after 15 cycles Convg = 0.8221D-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 0.002602286 0.001043025 0.002486591 2 6 -0.001599762 0.000911848 -0.002165813 3 6 0.000473970 -0.000932891 0.001492588 4 6 -0.000824728 -0.002153817 -0.000729866 5 1 -0.000030920 0.000536021 0.000055456 6 1 0.000083268 -0.000292708 0.000273039 7 6 -0.001706313 -0.006259364 0.000220385 8 1 0.000028861 -0.000683610 -0.000355373 9 6 0.000864607 0.006125075 0.000505005 10 1 0.000075924 0.000381794 -0.000512653 11 1 -0.000311648 -0.000125967 -0.000224138 12 1 -0.000222649 0.000373423 -0.000491177 13 6 -0.000374590 -0.000015170 -0.000802757 14 1 0.000043153 -0.000149451 -0.000139442 15 1 0.000177269 -0.000220378 0.000213298 16 6 -0.000496882 0.000913334 0.000020463 17 1 -0.000176895 0.000096312 0.000404088 18 1 -0.000110764 0.000141746 -0.000115238 19 6 0.000868440 -0.000756801 -0.000675234 20 6 -0.000027267 0.001319364 -0.000230185 21 8 0.000592172 0.000099472 0.000281076 22 8 0.000097523 -0.000304298 0.000441398 23 8 -0.000025055 -0.000046960 0.000048490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259364 RMS 0.001322178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005247512 RMS 0.000625399 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 9 11 19 20 23 24 27 29 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 --- -0.08088 0.00145 0.00333 0.00789 0.00882 Eigenvalues --- 0.01037 0.01229 0.01563 0.01833 0.02035 Eigenvalues --- 0.02283 0.02588 0.02742 0.02969 0.03146 Eigenvalues --- 0.03332 0.03385 0.03469 0.03625 0.03695 Eigenvalues --- 0.03823 0.04035 0.04132 0.04744 0.06259 Eigenvalues --- 0.06791 0.06852 0.07224 0.07435 0.08114 Eigenvalues --- 0.08608 0.08948 0.10007 0.10569 0.12167 Eigenvalues --- 0.13050 0.14362 0.15920 0.17047 0.24143 Eigenvalues --- 0.26149 0.26808 0.29491 0.29627 0.30928 Eigenvalues --- 0.31904 0.31940 0.32177 0.32283 0.32391 Eigenvalues --- 0.33138 0.33351 0.35853 0.37072 0.37525 Eigenvalues --- 0.38411 0.41098 0.43204 0.47228 0.52289 Eigenvalues --- 0.61573 1.18670 1.19483 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57903 -0.49426 -0.24269 -0.13784 0.12536 R13 R7 D74 D6 R2 1 0.12289 0.12265 0.11511 0.11346 -0.11051 RFO step: Lambda0=6.812332067D-06 Lambda=-4.08209449D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03308282 RMS(Int)= 0.00050114 Iteration 2 RMS(Cart)= 0.00061983 RMS(Int)= 0.00014174 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00261 0.00000 -0.01065 -0.01056 2.63038 R2 2.64240 -0.00185 0.00000 -0.00789 -0.00773 2.63466 R3 2.07764 -0.00030 0.00000 0.00020 0.00020 2.07784 R4 4.10509 0.00015 0.00000 -0.00230 -0.00260 4.10249 R5 2.08411 0.00015 0.00000 -0.00006 0.00012 2.08423 R6 2.81461 0.00027 0.00000 0.00083 0.00085 2.81545 R7 2.63620 0.00033 0.00000 -0.00253 -0.00248 2.63372 R8 4.07818 0.00027 0.00000 0.01123 0.01129 4.08947 R9 2.08312 -0.00015 0.00000 0.00026 0.00026 2.08338 R10 2.81860 -0.00093 0.00000 -0.00510 -0.00511 2.81349 R11 2.07862 -0.00038 0.00000 -0.00115 -0.00115 2.07747 R12 2.06326 0.00065 0.00000 0.00186 0.00186 2.06512 R13 2.65467 0.00525 0.00000 0.01437 0.01426 2.66894 R14 4.85076 -0.00059 0.00000 -0.01233 -0.01228 4.83849 R15 2.80960 0.00087 0.00000 0.00233 0.00237 2.81197 R16 2.06422 0.00060 0.00000 0.00146 0.00146 2.06568 R17 2.81555 -0.00001 0.00000 -0.00362 -0.00362 2.81192 R18 2.12355 -0.00006 0.00000 0.00118 0.00118 2.12473 R19 2.12829 -0.00006 0.00000 -0.00025 -0.00025 2.12804 R20 2.87749 -0.00085 0.00000 -0.00091 -0.00090 2.87659 R21 2.12451 -0.00007 0.00000 -0.00019 -0.00019 2.12433 R22 2.12800 -0.00005 0.00000 0.00018 0.00018 2.12818 R23 2.66308 0.00144 0.00000 0.00086 0.00084 2.66391 R24 2.30622 0.00043 0.00000 0.00046 0.00046 2.30668 R25 2.66249 0.00122 0.00000 0.00089 0.00083 2.66332 R26 2.30652 -0.00004 0.00000 0.00001 0.00001 2.30652 A1 2.05790 0.00108 0.00000 0.00671 0.00659 2.06449 A2 2.10449 -0.00008 0.00000 0.00092 0.00098 2.10547 A3 2.10776 -0.00095 0.00000 -0.00676 -0.00672 2.10104 A4 1.61036 -0.00004 0.00000 0.00547 0.00544 1.61580 A5 2.10443 0.00018 0.00000 -0.00232 -0.00217 2.10226 A6 2.09514 -0.00065 0.00000 -0.00694 -0.00704 2.08809 A7 1.73986 0.00075 0.00000 0.00108 0.00093 1.74079 A8 2.01659 0.00037 0.00000 0.00874 0.00874 2.02533 A9 1.62738 -0.00009 0.00000 -0.00627 -0.00630 1.62107 A10 2.10682 0.00027 0.00000 -0.00983 -0.00978 2.09704 A11 2.08277 -0.00056 0.00000 0.00900 0.00883 2.09159 A12 1.70290 -0.00056 0.00000 0.00035 0.00042 1.70332 A13 1.74468 0.00096 0.00000 -0.00359 -0.00366 1.74102 A14 2.01961 0.00017 0.00000 0.00458 0.00467 2.02428 A15 2.06240 -0.00012 0.00000 -0.00203 -0.00218 2.06022 A16 2.10137 -0.00004 0.00000 0.00449 0.00457 2.10594 A17 2.10690 0.00020 0.00000 -0.00221 -0.00215 2.10475 A18 1.57500 0.00001 0.00000 -0.01478 -0.01465 1.56035 A19 1.87115 -0.00059 0.00000 0.00678 0.00656 1.87771 A20 1.71599 0.00086 0.00000 0.02226 0.02229 1.73829 A21 2.19692 0.00047 0.00000 0.00221 0.00226 2.19918 A22 1.32808 -0.00021 0.00000 -0.02936 -0.02914 1.29894 A23 2.10516 0.00010 0.00000 -0.00155 -0.00159 2.10356 A24 2.31008 -0.00047 0.00000 0.00954 0.00885 2.31893 A25 1.87194 -0.00067 0.00000 -0.00613 -0.00618 1.86576 A26 1.53056 0.00097 0.00000 0.03483 0.03486 1.56542 A27 1.88249 -0.00096 0.00000 -0.01050 -0.01107 1.87142 A28 1.55839 0.00043 0.00000 0.01101 0.01127 1.56966 A29 1.74850 0.00054 0.00000 -0.01205 -0.01186 1.73664 A30 2.19830 -0.00001 0.00000 -0.00204 -0.00203 2.19627 A31 1.86472 0.00012 0.00000 0.00301 0.00306 1.86777 A32 2.09916 -0.00012 0.00000 0.00417 0.00409 2.10325 A33 1.92532 0.00002 0.00000 -0.00167 -0.00152 1.92379 A34 1.86842 0.00016 0.00000 0.00602 0.00617 1.87459 A35 1.97995 0.00005 0.00000 0.00100 0.00051 1.98046 A36 1.85678 0.00003 0.00000 -0.00217 -0.00224 1.85454 A37 1.92151 0.00015 0.00000 -0.00254 -0.00245 1.91906 A38 1.90698 -0.00042 0.00000 -0.00059 -0.00041 1.90657 A39 1.98108 0.00012 0.00000 0.00011 -0.00035 1.98073 A40 1.92222 0.00016 0.00000 0.00213 0.00229 1.92451 A41 1.87566 -0.00002 0.00000 -0.00192 -0.00180 1.87386 A42 1.92064 -0.00005 0.00000 -0.00122 -0.00115 1.91949 A43 1.90584 -0.00020 0.00000 0.00007 0.00028 1.90612 A44 1.85342 -0.00002 0.00000 0.00085 0.00078 1.85420 A45 1.90192 -0.00031 0.00000 0.00179 0.00183 1.90375 A46 2.35317 0.00038 0.00000 0.00045 0.00040 2.35358 A47 2.02807 -0.00006 0.00000 -0.00217 -0.00221 2.02586 A48 1.90395 -0.00034 0.00000 -0.00123 -0.00124 1.90271 A49 2.35239 0.00021 0.00000 0.00169 0.00169 2.35408 A50 2.02684 0.00013 0.00000 -0.00044 -0.00044 2.02639 A51 1.88196 0.00120 0.00000 0.00267 0.00263 1.88459 D1 -1.19185 -0.00077 0.00000 -0.00275 -0.00255 -1.19440 D2 -2.94566 -0.00024 0.00000 0.00111 0.00116 -2.94449 D3 0.59811 -0.00004 0.00000 0.00063 0.00057 0.59868 D4 1.77832 -0.00051 0.00000 0.00225 0.00244 1.78076 D5 0.02451 0.00003 0.00000 0.00612 0.00616 0.03067 D6 -2.71490 0.00023 0.00000 0.00563 0.00556 -2.70934 D7 -0.00937 0.00001 0.00000 0.01077 0.01083 0.00147 D8 2.96418 0.00030 0.00000 0.01220 0.01224 2.97642 D9 -2.97920 -0.00034 0.00000 0.00497 0.00507 -2.97413 D10 -0.00565 -0.00006 0.00000 0.00640 0.00647 0.00082 D11 -1.15696 -0.00054 0.00000 -0.03889 -0.03899 -1.19596 D12 1.07593 -0.00017 0.00000 -0.04069 -0.04077 1.03517 D13 3.01404 -0.00072 0.00000 -0.03682 -0.03674 2.97730 D14 3.01437 0.00002 0.00000 -0.03316 -0.03313 2.98124 D15 -1.03591 0.00039 0.00000 -0.03496 -0.03490 -1.07082 D16 0.90219 -0.00016 0.00000 -0.03109 -0.03087 0.87132 D17 -0.54168 0.00000 0.00000 -0.03591 -0.03592 -0.57760 D18 -2.70394 -0.00015 0.00000 -0.03603 -0.03592 -2.73986 D19 1.56754 -0.00019 0.00000 -0.03708 -0.03704 1.53050 D20 1.17471 0.00024 0.00000 -0.03055 -0.03076 1.14394 D21 -0.98756 0.00009 0.00000 -0.03067 -0.03076 -1.01832 D22 -2.99927 0.00005 0.00000 -0.03172 -0.03188 -3.03114 D23 2.98270 0.00022 0.00000 -0.03413 -0.03427 2.94843 D24 0.82043 0.00007 0.00000 -0.03425 -0.03427 0.78617 D25 -1.19127 0.00002 0.00000 -0.03531 -0.03539 -1.22666 D26 1.19606 0.00084 0.00000 0.00356 0.00344 1.19949 D27 -1.77694 0.00058 0.00000 0.00145 0.00136 -1.77558 D28 2.95506 0.00017 0.00000 -0.00158 -0.00151 2.95354 D29 -0.01794 -0.00010 0.00000 -0.00368 -0.00359 -0.02153 D30 -0.60743 -0.00011 0.00000 0.00972 0.00980 -0.59763 D31 2.70276 -0.00037 0.00000 0.00761 0.00772 2.71048 D32 -0.99760 0.00043 0.00000 -0.03827 -0.03810 -1.03570 D33 1.23292 0.00037 0.00000 -0.03854 -0.03845 1.19447 D34 -2.94429 0.00038 0.00000 -0.03319 -0.03318 -2.97747 D35 -3.11942 0.00025 0.00000 -0.02711 -0.02701 3.13676 D36 -0.88890 0.00019 0.00000 -0.02738 -0.02736 -0.91626 D37 1.21707 0.00020 0.00000 -0.02202 -0.02209 1.19498 D38 1.10623 -0.00001 0.00000 -0.03111 -0.03111 1.07512 D39 -2.94644 -0.00007 0.00000 -0.03138 -0.03146 -2.97790 D40 -0.84047 -0.00006 0.00000 -0.02602 -0.02618 -0.86665 D41 2.77758 0.00002 0.00000 -0.05025 -0.05037 2.72721 D42 -1.49233 0.00015 0.00000 -0.05034 -0.05039 -1.54272 D43 0.61262 -0.00023 0.00000 -0.04635 -0.04634 0.56628 D44 1.04147 -0.00029 0.00000 -0.04315 -0.04309 0.99838 D45 3.05474 -0.00016 0.00000 -0.04325 -0.04311 3.01163 D46 -1.12350 -0.00054 0.00000 -0.03925 -0.03906 -1.16256 D47 -0.76452 -0.00021 0.00000 -0.04298 -0.04297 -0.80749 D48 1.24876 -0.00007 0.00000 -0.04307 -0.04300 1.20576 D49 -2.92948 -0.00046 0.00000 -0.03907 -0.03895 -2.96843 D50 -0.04498 0.00007 0.00000 0.04481 0.04468 -0.00030 D51 -1.83511 0.00029 0.00000 0.03973 0.03971 -1.79541 D52 1.82167 0.00033 0.00000 0.02814 0.02806 1.84974 D53 1.75729 -0.00016 0.00000 0.03180 0.03168 1.78897 D54 -0.03284 0.00005 0.00000 0.02673 0.02670 -0.00614 D55 -2.65924 0.00010 0.00000 0.01513 0.01506 -2.64418 D56 -0.07446 0.00011 0.00000 0.06908 0.06923 -0.00523 D57 -1.86459 0.00033 0.00000 0.06401 0.06425 -1.80034 D58 1.79220 0.00037 0.00000 0.05241 0.05261 1.84480 D59 -1.87342 -0.00038 0.00000 0.01957 0.01951 -1.85391 D60 2.61963 -0.00017 0.00000 0.01449 0.01453 2.63417 D61 -0.00676 -0.00012 0.00000 0.00290 0.00289 -0.00388 D62 -1.91841 0.00045 0.00000 -0.01883 -0.01865 -1.93706 D63 1.23125 0.00026 0.00000 -0.02935 -0.02923 1.20201 D64 2.70238 -0.00010 0.00000 -0.01462 -0.01455 2.68783 D65 -0.43115 -0.00029 0.00000 -0.02513 -0.02514 -0.45629 D66 0.01905 -0.00004 0.00000 -0.00452 -0.00458 0.01447 D67 -3.11448 -0.00023 0.00000 -0.01504 -0.01517 -3.12964 D68 -2.31818 0.00025 0.00000 -0.02696 -0.02672 -2.34491 D69 0.83147 0.00006 0.00000 -0.03747 -0.03731 0.79416 D70 1.95286 -0.00056 0.00000 -0.01572 -0.01612 1.93674 D71 -1.19382 -0.00056 0.00000 -0.01058 -0.01091 -1.20473 D72 -0.00763 0.00023 0.00000 -0.00037 -0.00029 -0.00791 D73 3.12889 0.00023 0.00000 0.00476 0.00492 3.13381 D74 -2.66917 0.00024 0.00000 -0.00900 -0.00903 -2.67821 D75 0.46734 0.00024 0.00000 -0.00386 -0.00383 0.46351 D76 -0.04822 0.00007 0.00000 0.05644 0.05643 0.00821 D77 2.11491 0.00033 0.00000 0.05838 0.05829 2.17320 D78 -2.14035 0.00016 0.00000 0.05876 0.05874 -2.08161 D79 -2.21525 -0.00011 0.00000 0.05987 0.05995 -2.15530 D80 -0.05212 0.00015 0.00000 0.06181 0.06181 0.00969 D81 1.97580 -0.00002 0.00000 0.06218 0.06226 2.03806 D82 2.03480 0.00002 0.00000 0.06430 0.06429 2.09909 D83 -2.08526 0.00028 0.00000 0.06623 0.06615 -2.01910 D84 -0.05733 0.00011 0.00000 0.06661 0.06660 0.00927 D85 -0.02373 0.00016 0.00000 0.00416 0.00430 -0.01943 D86 3.11149 0.00031 0.00000 0.01248 0.01266 3.12415 D87 0.01954 -0.00024 0.00000 -0.00242 -0.00255 0.01699 D88 -3.11804 -0.00023 0.00000 -0.00649 -0.00667 -3.12470 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.122814 0.001800 NO RMS Displacement 0.033070 0.001200 NO Predicted change in Energy=-2.231796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531041 -0.519183 -0.516983 2 6 0 -1.651361 -1.191242 0.326810 3 6 0 -1.563177 1.515948 0.279696 4 6 0 -2.487938 0.874129 -0.542073 5 1 0 -3.128930 -1.070456 -1.257004 6 1 0 -3.050134 1.438877 -1.299417 7 6 0 0.077132 -0.609812 -0.851003 8 1 0 -0.272096 -1.254993 -1.660955 9 6 0 0.122215 0.801612 -0.874563 10 1 0 -0.181812 1.437789 -1.709873 11 1 0 -1.373272 2.595546 0.161968 12 1 0 -1.521693 -2.283375 0.243839 13 6 0 -1.223687 0.934979 1.607797 14 1 0 -0.208798 1.288168 1.938618 15 1 0 -1.959598 1.347210 2.353872 16 6 0 -1.279203 -0.585964 1.636338 17 1 0 -0.295977 -0.999608 1.991113 18 1 0 -2.049281 -0.914631 2.389494 19 6 0 1.162362 -1.062106 0.061110 20 6 0 1.230945 1.216960 0.026748 21 8 0 1.825752 0.066820 0.583263 22 8 0 1.576153 -2.147990 0.434744 23 8 0 1.708622 2.287124 0.367830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391936 0.000000 3 C 2.390234 2.709035 0.000000 4 C 1.394204 2.391772 1.393707 0.000000 5 H 1.099547 2.169393 3.391536 2.168734 0.000000 6 H 2.171557 3.393922 2.170387 1.099352 2.510928 7 C 2.631036 2.170943 2.913409 2.979447 3.264332 8 H 2.636840 2.420258 3.620930 3.270323 2.891147 9 C 2.985319 2.925805 2.164056 2.632244 3.771053 10 H 3.282012 3.635857 2.423358 2.645693 3.896394 11 H 3.391598 3.800561 1.102476 2.168278 4.305274 12 H 2.170255 1.102929 3.799718 3.394277 2.511356 13 C 2.887638 2.518859 1.488835 2.494790 3.982312 14 H 3.832663 3.290347 2.153659 3.394074 4.929734 15 H 3.471567 3.263085 2.118449 2.981517 4.500097 16 C 2.491655 1.489874 2.517767 2.887626 3.468090 17 H 3.393650 2.154923 3.295871 3.838309 4.310557 18 H 2.972554 2.118848 3.255036 3.462104 3.806162 19 C 3.777589 2.829188 3.758018 4.175826 4.489173 20 C 4.178801 3.767912 2.821435 3.777722 5.088104 21 O 4.531621 3.706589 3.698238 4.530568 5.406371 22 O 4.519717 3.368065 4.827409 5.157927 5.114772 23 O 5.160717 4.836341 3.362611 4.520575 6.108628 6 7 8 9 10 6 H 0.000000 7 C 3.765368 0.000000 8 H 3.886533 1.092814 0.000000 9 C 3.263495 1.412340 2.236854 0.000000 10 H 2.897541 2.235482 2.694739 1.093113 0.000000 11 H 2.507069 3.661161 4.400260 2.555206 2.502752 12 H 4.309632 2.560416 2.499461 3.670204 4.411273 13 C 3.470118 3.181856 4.047993 2.826898 3.513581 14 H 4.310542 3.386158 4.407789 2.874073 3.651656 15 H 3.813685 4.271935 5.073259 3.880002 4.436524 16 C 3.981812 2.833210 3.511980 3.192798 4.061646 17 H 4.935502 2.892883 3.661064 3.410480 4.432971 18 H 4.488738 3.887848 4.436256 4.279597 5.081941 19 C 5.084394 1.488033 2.249529 2.330414 3.345542 20 C 4.487271 2.332129 3.349332 1.488005 2.249555 21 O 5.403821 2.360639 3.344349 2.359494 3.341906 22 O 6.105363 2.503238 2.933500 3.539544 4.532950 23 O 5.113218 3.541123 4.537158 2.503393 2.934614 11 12 13 14 15 11 H 0.000000 12 H 4.881864 0.000000 13 C 2.206870 3.508133 0.000000 14 H 2.494337 4.165560 1.124359 0.000000 15 H 2.589703 4.221984 1.126112 1.800340 0.000000 16 C 3.507793 2.208859 1.522223 2.179337 2.171394 17 H 4.175100 2.490663 2.179496 2.290039 2.899446 18 H 4.211911 2.599162 2.171109 2.905683 2.263899 19 C 4.451744 2.954494 3.474740 3.305889 4.561600 20 C 2.949700 4.458305 2.933334 2.394405 3.951207 21 O 4.099475 4.104145 3.332033 2.732777 4.370736 22 O 5.592374 3.106674 4.326645 4.153898 5.329260 23 O 3.104123 5.598193 3.458937 2.672412 4.275937 16 17 18 19 20 16 C 0.000000 17 H 1.124145 0.000000 18 H 1.126182 1.800001 0.000000 19 C 2.944366 2.419828 3.969605 0.000000 20 C 3.484560 3.332175 4.570134 2.280356 0.000000 21 O 3.343029 2.760624 4.386524 1.409682 1.409370 22 O 3.469411 2.691827 4.299533 1.220644 3.407127 23 O 4.334841 4.178046 5.334810 3.407318 1.220559 21 22 23 21 O 0.000000 22 O 2.233773 0.000000 23 O 2.233804 4.437596 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 2.308356 0.689494 -0.658315 2 6 0 1.377369 1.351954 0.136604 3 6 0 1.360957 -1.357030 0.133766 4 6 0 2.302224 -0.704695 -0.660523 5 1 0 2.922077 1.244035 -1.382770 6 1 0 2.909752 -1.266863 -1.384023 7 6 0 -0.285158 0.705527 -1.100784 8 1 0 0.080686 1.346190 -1.906979 9 6 0 -0.292864 -0.706792 -1.101225 10 1 0 0.061881 -1.348479 -1.911959 11 1 0 1.203969 -2.443079 0.027435 12 1 0 1.223180 2.438746 0.029082 13 6 0 0.951740 -0.763285 1.436317 14 1 0 -0.066584 -1.137663 1.731343 15 1 0 1.666393 -1.143461 2.219173 16 6 0 0.966841 0.758859 1.440226 17 1 0 -0.040599 1.152175 1.746929 18 1 0 1.696247 1.120241 2.218464 19 6 0 -1.418628 1.144025 -0.242177 20 6 0 -1.427017 -1.136314 -0.239037 21 8 0 -2.073847 0.006764 0.272147 22 8 0 -1.875407 2.224633 0.094885 23 8 0 -1.890736 -2.212933 0.100991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206203 0.8831712 0.6766859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.7759906862 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=895364. SCF Done: E(RAM1) = -0.503755666874E-01 A.U. after 19 cycles Convg = 0.6465D-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 -0.002845112 -0.001155302 -0.002385631 2 6 0.002745263 -0.001412012 0.001660272 3 6 0.001292941 0.001801199 -0.000105754 4 6 -0.001022502 0.001505590 -0.000415720 5 1 -0.000149892 -0.000053866 -0.000264976 6 1 -0.000222846 -0.000215679 -0.000237962 7 6 0.000374816 0.001225253 0.000167635 8 1 0.000423391 0.000258921 -0.000006199 9 6 -0.001072025 -0.001318117 -0.000123623 10 1 0.000227669 -0.000161158 0.000275371 11 1 0.000290721 0.000078572 0.000373980 12 1 -0.000056946 0.000403909 0.000392471 13 6 0.000115756 -0.000277523 0.000703391 14 1 -0.000270989 0.000064192 0.000260094 15 1 -0.000053203 -0.000121696 -0.000032146 16 6 0.000150836 -0.000286019 0.000341529 17 1 -0.000025473 -0.000022903 -0.000088785 18 1 -0.000044729 0.000062385 -0.000094096 19 6 -0.000471587 -0.000096951 0.000223718 20 6 0.000092142 -0.000308442 -0.000407651 21 8 0.000387436 -0.000112213 0.000029014 22 8 0.000064965 0.000122017 -0.000158860 23 8 0.000069366 0.000019844 -0.000106073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845112 RMS 0.000792728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003166905 RMS 0.000394149 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 9 10 11 19 20 23 24 27 29 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 --- -0.08084 -0.00003 0.00349 0.00584 0.00923 Eigenvalues --- 0.00988 0.01202 0.01569 0.01800 0.02006 Eigenvalues --- 0.02264 0.02606 0.02875 0.02971 0.03132 Eigenvalues --- 0.03329 0.03416 0.03566 0.03624 0.03697 Eigenvalues --- 0.03836 0.04029 0.04112 0.04751 0.06275 Eigenvalues --- 0.06742 0.06867 0.07201 0.07433 0.08070 Eigenvalues --- 0.08770 0.09044 0.10120 0.10623 0.12199 Eigenvalues --- 0.13629 0.14373 0.15945 0.17101 0.24208 Eigenvalues --- 0.26255 0.27247 0.29494 0.29631 0.30934 Eigenvalues --- 0.31908 0.31948 0.32178 0.32288 0.32394 Eigenvalues --- 0.33147 0.33454 0.35968 0.37078 0.37540 Eigenvalues --- 0.38457 0.41102 0.43435 0.47282 0.52507 Eigenvalues --- 0.61806 1.18670 1.19484 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.57888 -0.48891 -0.24429 -0.14009 0.12664 D74 R13 R7 D6 D64 1 0.12168 0.12131 0.12048 0.11374 -0.11262 RFO step: Lambda0=1.001860873D-06 Lambda=-3.16877716D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08973348 RMS(Int)= 0.00389197 Iteration 2 RMS(Cart)= 0.00438082 RMS(Int)= 0.00126577 Iteration 3 RMS(Cart)= 0.00001475 RMS(Int)= 0.00126570 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63038 0.00317 0.00000 0.03761 0.03810 2.66848 R2 2.63466 0.00162 0.00000 0.01911 0.01989 2.65455 R3 2.07784 0.00029 0.00000 -0.00325 -0.00325 2.07459 R4 4.10249 0.00010 0.00000 -0.00199 -0.00459 4.09790 R5 2.08423 -0.00052 0.00000 -0.00283 -0.00130 2.08294 R6 2.81545 0.00022 0.00000 -0.00606 -0.00623 2.80923 R7 2.63372 0.00190 0.00000 0.02711 0.02736 2.66109 R8 4.08947 0.00032 0.00000 -0.01397 -0.01381 4.07566 R9 2.08338 0.00009 0.00000 -0.00121 -0.00121 2.08217 R10 2.81349 0.00106 0.00000 0.00594 0.00639 2.81988 R11 2.07747 0.00017 0.00000 -0.00159 -0.00159 2.07588 R12 2.06512 -0.00028 0.00000 -0.00068 -0.00068 2.06444 R13 2.66894 -0.00067 0.00000 -0.00978 -0.01115 2.65778 R14 4.83849 0.00013 0.00000 0.00238 0.00324 4.84172 R15 2.81197 -0.00009 0.00000 0.00141 0.00132 2.81329 R16 2.06568 -0.00037 0.00000 -0.00284 -0.00284 2.06285 R17 2.81192 0.00005 0.00000 -0.00080 -0.00080 2.81112 R18 2.12473 -0.00015 0.00000 0.00162 0.00162 2.12635 R19 2.12804 -0.00003 0.00000 -0.00082 -0.00082 2.12722 R20 2.87659 0.00038 0.00000 -0.00257 -0.00222 2.87436 R21 2.12433 -0.00004 0.00000 0.00108 0.00108 2.12541 R22 2.12818 -0.00005 0.00000 0.00018 0.00018 2.12836 R23 2.66391 -0.00028 0.00000 0.00177 0.00188 2.66580 R24 2.30668 -0.00014 0.00000 -0.00059 -0.00059 2.30609 R25 2.66332 -0.00008 0.00000 -0.00100 -0.00084 2.66248 R26 2.30652 0.00001 0.00000 0.00027 0.00027 2.30679 A1 2.06449 -0.00088 0.00000 -0.01063 -0.01092 2.05358 A2 2.10547 0.00054 0.00000 0.01389 0.01401 2.11948 A3 2.10104 0.00032 0.00000 -0.00519 -0.00528 2.09576 A4 1.61580 0.00012 0.00000 0.03212 0.03061 1.64641 A5 2.10226 -0.00006 0.00000 0.00084 0.00095 2.10321 A6 2.08809 0.00025 0.00000 -0.00213 -0.00161 2.08648 A7 1.74079 -0.00013 0.00000 -0.03500 -0.03603 1.70475 A8 2.02533 -0.00026 0.00000 0.00075 0.00054 2.02587 A9 1.62107 0.00000 0.00000 -0.02315 -0.02380 1.59727 A10 2.09704 -0.00003 0.00000 0.01514 0.01549 2.11252 A11 2.09159 0.00004 0.00000 -0.00201 -0.00197 2.08962 A12 1.70332 0.00032 0.00000 0.01180 0.01380 1.71711 A13 1.74102 -0.00027 0.00000 0.00722 0.00555 1.74656 A14 2.02428 -0.00003 0.00000 -0.01094 -0.01116 2.01312 A15 2.06022 -0.00002 0.00000 0.00361 0.00293 2.06315 A16 2.10594 -0.00037 0.00000 -0.01317 -0.01313 2.09281 A17 2.10475 0.00037 0.00000 0.00573 0.00593 2.11068 A18 1.56035 -0.00006 0.00000 -0.03669 -0.03598 1.52437 A19 1.87771 0.00020 0.00000 0.00902 0.00588 1.88359 A20 1.73829 -0.00008 0.00000 0.05835 0.05990 1.79819 A21 2.19918 0.00001 0.00000 0.00149 0.00219 2.20137 A22 1.29894 0.00013 0.00000 -0.07515 -0.07316 1.22578 A23 2.10356 -0.00024 0.00000 -0.01340 -0.01344 2.09012 A24 2.31893 0.00006 0.00000 0.00855 0.00106 2.31999 A25 1.86576 0.00018 0.00000 -0.00024 -0.00088 1.86488 A26 1.56542 -0.00023 0.00000 0.09392 0.09518 1.66060 A27 1.87142 0.00043 0.00000 0.00328 -0.00271 1.86872 A28 1.56966 -0.00026 0.00000 -0.00814 -0.00528 1.56438 A29 1.73664 0.00012 0.00000 -0.04918 -0.04700 1.68964 A30 2.19627 0.00028 0.00000 0.01372 0.01354 2.20981 A31 1.86777 -0.00031 0.00000 0.00420 0.00463 1.87240 A32 2.10325 -0.00010 0.00000 0.00798 0.00660 2.10986 A33 1.92379 0.00008 0.00000 -0.00466 -0.00452 1.91927 A34 1.87459 -0.00004 0.00000 -0.00031 -0.00031 1.87427 A35 1.98046 0.00013 0.00000 0.01030 0.01004 1.99050 A36 1.85454 -0.00004 0.00000 -0.00223 -0.00227 1.85227 A37 1.91906 -0.00024 0.00000 -0.00610 -0.00678 1.91228 A38 1.90657 0.00012 0.00000 0.00244 0.00327 1.90985 A39 1.98073 0.00028 0.00000 0.00344 0.00227 1.98300 A40 1.92451 -0.00009 0.00000 -0.00380 -0.00341 1.92110 A41 1.87386 -0.00015 0.00000 -0.00059 -0.00025 1.87361 A42 1.91949 -0.00019 0.00000 -0.00006 -0.00042 1.91907 A43 1.90612 0.00005 0.00000 -0.00029 0.00078 1.90690 A44 1.85420 0.00009 0.00000 0.00120 0.00102 1.85522 A45 1.90375 0.00020 0.00000 -0.00078 -0.00141 1.90234 A46 2.35358 -0.00008 0.00000 0.00244 0.00274 2.35631 A47 2.02586 -0.00011 0.00000 -0.00168 -0.00141 2.02445 A48 1.90271 0.00038 0.00000 -0.00209 -0.00276 1.89995 A49 2.35408 -0.00022 0.00000 -0.00029 -0.00010 2.35398 A50 2.02639 -0.00016 0.00000 0.00237 0.00248 2.02888 A51 1.88459 -0.00046 0.00000 0.00012 -0.00059 1.88399 D1 -1.19440 0.00018 0.00000 0.01734 0.01983 -1.17457 D2 -2.94449 -0.00009 0.00000 -0.00605 -0.00448 -2.94897 D3 0.59868 0.00015 0.00000 -0.00470 -0.00426 0.59442 D4 1.78076 0.00009 0.00000 0.00368 0.00497 1.78573 D5 0.03067 -0.00018 0.00000 -0.01972 -0.01934 0.01134 D6 -2.70934 0.00005 0.00000 -0.01837 -0.01912 -2.72846 D7 0.00147 0.00003 0.00000 0.02287 0.02268 0.02415 D8 2.97642 -0.00005 0.00000 -0.00241 -0.00324 2.97318 D9 -2.97413 0.00010 0.00000 0.03461 0.03541 -2.93872 D10 0.00082 0.00002 0.00000 0.00934 0.00948 0.01030 D11 -1.19596 0.00031 0.00000 -0.12463 -0.12517 -1.32112 D12 1.03517 0.00034 0.00000 -0.13536 -0.13533 0.89984 D13 2.97730 0.00057 0.00000 -0.10917 -0.10872 2.86858 D14 2.98124 0.00004 0.00000 -0.12432 -0.12426 2.85698 D15 -1.07082 0.00008 0.00000 -0.13505 -0.13443 -1.20524 D16 0.87132 0.00031 0.00000 -0.10886 -0.10781 0.76350 D17 -0.57760 -0.00031 0.00000 -0.04068 -0.04076 -0.61836 D18 -2.73986 -0.00020 0.00000 -0.04020 -0.03925 -2.77911 D19 1.53050 -0.00018 0.00000 -0.03931 -0.03855 1.49195 D20 1.14394 -0.00019 0.00000 -0.02441 -0.02676 1.11719 D21 -1.01832 -0.00008 0.00000 -0.02392 -0.02525 -1.04356 D22 -3.03114 -0.00005 0.00000 -0.02304 -0.02454 -3.05569 D23 2.94843 -0.00013 0.00000 -0.03944 -0.04067 2.90775 D24 0.78617 -0.00002 0.00000 -0.03896 -0.03916 0.74700 D25 -1.22666 0.00001 0.00000 -0.03808 -0.03846 -1.26512 D26 1.19949 -0.00039 0.00000 -0.00041 -0.00290 1.19659 D27 -1.77558 -0.00023 0.00000 0.02673 0.02520 -1.75037 D28 2.95354 -0.00003 0.00000 0.00188 0.00110 2.95464 D29 -0.02153 0.00013 0.00000 0.02902 0.02920 0.00767 D30 -0.59763 -0.00008 0.00000 0.00543 0.00515 -0.59249 D31 2.71048 0.00008 0.00000 0.03256 0.03325 2.74373 D32 -1.03570 -0.00043 0.00000 -0.13603 -0.13519 -1.17089 D33 1.19447 -0.00012 0.00000 -0.12370 -0.12335 1.07112 D34 -2.97747 -0.00027 0.00000 -0.12203 -0.12137 -3.09884 D35 3.13676 -0.00043 0.00000 -0.14879 -0.14829 2.98847 D36 -0.91626 -0.00013 0.00000 -0.13646 -0.13645 -1.05272 D37 1.19498 -0.00028 0.00000 -0.13478 -0.13447 1.06051 D38 1.07512 -0.00042 0.00000 -0.14227 -0.14177 0.93335 D39 -2.97790 -0.00012 0.00000 -0.12993 -0.12993 -3.10783 D40 -0.86665 -0.00027 0.00000 -0.12826 -0.12795 -0.99460 D41 2.72721 0.00016 0.00000 -0.04792 -0.04839 2.67882 D42 -1.54272 0.00012 0.00000 -0.05316 -0.05360 -1.59632 D43 0.56628 0.00032 0.00000 -0.04388 -0.04334 0.52294 D44 0.99838 0.00031 0.00000 -0.02439 -0.02311 0.97526 D45 3.01163 0.00028 0.00000 -0.02964 -0.02832 2.98331 D46 -1.16256 0.00048 0.00000 -0.02035 -0.01806 -1.18062 D47 -0.80749 0.00010 0.00000 -0.03867 -0.03862 -0.84611 D48 1.20576 0.00007 0.00000 -0.04392 -0.04382 1.16194 D49 -2.96843 0.00027 0.00000 -0.03464 -0.03356 -3.00199 D50 -0.00030 0.00006 0.00000 0.15739 0.15757 0.15727 D51 -1.79541 -0.00009 0.00000 0.15889 0.16028 -1.63513 D52 1.84974 0.00024 0.00000 0.10520 0.10570 1.95543 D53 1.78897 0.00015 0.00000 0.11673 0.11570 1.90467 D54 -0.00614 0.00001 0.00000 0.11822 0.11841 0.11228 D55 -2.64418 0.00033 0.00000 0.06454 0.06383 -2.58035 D56 -0.00523 -0.00013 0.00000 0.23208 0.23181 0.22657 D57 -1.80034 -0.00028 0.00000 0.23358 0.23452 -1.56582 D58 1.84480 0.00005 0.00000 0.17989 0.17994 2.02474 D59 -1.85391 -0.00001 0.00000 0.08811 0.08760 -1.76631 D60 2.63417 -0.00015 0.00000 0.08961 0.09031 2.72448 D61 -0.00388 0.00017 0.00000 0.03592 0.03573 0.03185 D62 -1.93706 -0.00036 0.00000 -0.09408 -0.09267 -2.02973 D63 1.20201 -0.00013 0.00000 -0.10613 -0.10519 1.09682 D64 2.68783 -0.00019 0.00000 -0.08315 -0.08265 2.60518 D65 -0.45629 0.00004 0.00000 -0.09520 -0.09518 -0.55146 D66 0.01447 -0.00012 0.00000 -0.06129 -0.06178 -0.04731 D67 -3.12964 0.00012 0.00000 -0.07333 -0.07430 3.07924 D68 -2.34491 -0.00014 0.00000 -0.11048 -0.10887 -2.45378 D69 0.79416 0.00010 0.00000 -0.12252 -0.12140 0.67277 D70 1.93674 0.00026 0.00000 -0.01402 -0.01832 1.91842 D71 -1.20473 0.00020 0.00000 0.01704 0.01341 -1.19131 D72 -0.00791 -0.00016 0.00000 0.00055 0.00144 -0.00647 D73 3.13381 -0.00023 0.00000 0.03160 0.03318 -3.11620 D74 -2.67821 0.00000 0.00000 -0.05176 -0.05182 -2.73003 D75 0.46351 -0.00006 0.00000 -0.02071 -0.02009 0.44342 D76 0.00821 -0.00004 0.00000 0.05702 0.05701 0.06522 D77 2.17320 -0.00010 0.00000 0.05450 0.05387 2.22707 D78 -2.08161 -0.00007 0.00000 0.05574 0.05530 -2.02631 D79 -2.15530 -0.00005 0.00000 0.06030 0.06086 -2.09445 D80 0.00969 -0.00011 0.00000 0.05778 0.05772 0.06740 D81 2.03806 -0.00008 0.00000 0.05901 0.05916 2.09721 D82 2.09909 0.00007 0.00000 0.06504 0.06556 2.16465 D83 -2.01910 0.00002 0.00000 0.06252 0.06242 -1.95668 D84 0.00927 0.00004 0.00000 0.06376 0.06386 0.07313 D85 -0.01943 0.00003 0.00000 0.06160 0.06266 0.04323 D86 3.12415 -0.00016 0.00000 0.07110 0.07251 -3.08652 D87 0.01699 0.00008 0.00000 -0.03906 -0.04030 -0.02331 D88 -3.12470 0.00013 0.00000 -0.06356 -0.06537 3.09311 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.443042 0.001800 NO RMS Displacement 0.090875 0.001200 NO Predicted change in Energy=-2.635705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564604 -0.481421 -0.554211 2 6 0 -1.695655 -1.209329 0.287872 3 6 0 -1.514575 1.510638 0.314991 4 6 0 -2.478049 0.920343 -0.525402 5 1 0 -3.162731 -0.979953 -1.328116 6 1 0 -3.017674 1.517928 -1.272675 7 6 0 0.096410 -0.633365 -0.788803 8 1 0 -0.198461 -1.348627 -1.560107 9 6 0 0.095234 0.767579 -0.912989 10 1 0 -0.289320 1.346215 -1.754959 11 1 0 -1.284581 2.586112 0.247865 12 1 0 -1.592528 -2.301023 0.176032 13 6 0 -1.170922 0.863910 1.615127 14 1 0 -0.122082 1.139017 1.915730 15 1 0 -1.846963 1.305353 2.399501 16 6 0 -1.319681 -0.649844 1.612838 17 1 0 -0.370506 -1.129368 1.979048 18 1 0 -2.124954 -0.945058 2.342830 19 6 0 1.186508 -0.981251 0.163548 20 6 0 1.209845 1.286375 -0.075501 21 8 0 1.857686 0.199618 0.544446 22 8 0 1.593575 -2.014611 0.669192 23 8 0 1.639214 2.396565 0.195111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412099 0.000000 3 C 2.413788 2.726123 0.000000 4 C 1.404729 2.410199 1.408187 0.000000 5 H 1.097825 2.194617 3.408704 2.173537 0.000000 6 H 2.172294 3.408954 2.186331 1.098508 2.502703 7 C 2.675652 2.168516 2.900066 3.018481 3.321593 8 H 2.713394 2.382440 3.663816 3.378663 2.996104 9 C 2.960315 2.925323 2.156747 2.606789 3.720287 10 H 3.155783 3.561143 2.411011 2.546313 3.721524 11 H 3.419289 3.817847 1.101837 2.190227 4.327583 12 H 2.188410 1.102243 3.814990 3.413701 2.544254 13 C 2.908314 2.516997 1.492216 2.508711 4.003725 14 H 3.833059 3.262022 2.153952 3.399636 4.925254 15 H 3.525902 3.287172 2.120804 3.016879 4.566071 16 C 2.504855 1.486579 2.527860 2.894715 3.486405 17 H 3.413400 2.149998 3.323795 3.862036 4.330841 18 H 2.966664 2.115890 3.242705 3.439643 3.814976 19 C 3.851734 2.893846 3.678084 4.185654 4.597929 20 C 4.195323 3.847403 2.761384 3.733223 5.081802 21 O 4.607333 3.831083 3.625406 4.523563 5.486572 22 O 4.597591 3.407773 4.713113 5.159373 5.261389 23 O 5.149405 4.912477 3.278051 4.432858 6.064633 6 7 8 9 10 6 H 0.000000 7 C 3.815719 0.000000 8 H 4.030846 1.092456 0.000000 9 C 3.222204 1.406437 2.232341 0.000000 10 H 2.775968 2.236287 2.703404 1.091611 0.000000 11 H 2.540997 3.653333 4.464369 2.560964 2.557184 12 H 4.325989 2.562128 2.421706 3.667537 4.327750 13 C 3.489646 3.102715 3.990378 2.829099 3.516719 14 H 4.323651 3.240922 4.275004 2.861267 3.680334 15 H 3.860133 4.207209 5.043775 3.877360 4.437055 16 C 3.988559 2.788094 3.437007 3.223488 4.048203 17 H 4.958768 2.850443 3.550112 3.489871 4.480837 18 H 4.464876 3.852108 4.371174 4.296826 5.040967 19 C 5.097429 1.488729 2.241449 2.325558 3.357951 20 C 4.399859 2.331081 3.336258 1.487580 2.252034 21 O 5.367402 2.360828 3.324748 2.356466 3.348370 22 O 6.124810 2.505014 2.936784 3.533964 4.551587 23 O 4.961149 3.539605 4.525959 2.503069 2.936878 11 12 13 14 15 11 H 0.000000 12 H 4.897354 0.000000 13 C 2.201886 3.502221 0.000000 14 H 2.495448 4.125850 1.125216 0.000000 15 H 2.566351 4.244350 1.125676 1.799143 0.000000 16 C 3.512235 2.205731 1.521048 2.173940 2.172478 17 H 4.199681 2.473253 2.178592 2.282826 2.878294 18 H 4.190974 2.610965 2.170736 2.921862 2.268224 19 C 4.340446 3.076523 3.327038 3.045996 4.407947 20 C 2.831262 4.559165 2.950381 2.400155 3.933201 21 O 3.956913 4.277021 3.280261 2.585029 4.288159 22 O 5.443156 3.236741 4.101599 3.800356 5.084627 23 O 2.930408 5.701917 3.501762 2.764800 4.266557 16 17 18 19 20 16 C 0.000000 17 H 1.124716 0.000000 18 H 1.126278 1.801221 0.000000 19 C 2.913977 2.396303 3.964387 0.000000 20 C 3.605265 3.543231 4.684922 2.280311 0.000000 21 O 3.458137 2.964646 4.517288 1.410679 1.408926 22 O 3.352629 2.521307 4.215740 1.220332 3.405630 23 O 4.477234 4.433239 5.472485 3.408164 1.220701 21 22 23 21 O 0.000000 22 O 2.233411 0.000000 23 O 2.235250 4.436813 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 2.389955 0.429485 -0.730129 2 6 0 1.519949 1.293457 -0.029654 3 6 0 1.204417 -1.391556 0.320909 4 6 0 2.233411 -0.952706 -0.534411 5 1 0 3.046861 0.801392 -1.527236 6 1 0 2.776876 -1.661494 -1.173931 7 6 0 -0.246749 0.665391 -1.119045 8 1 0 0.118116 1.265513 -1.955817 9 6 0 -0.308675 -0.738844 -1.070521 10 1 0 0.085365 -1.433983 -1.814248 11 1 0 0.925206 -2.456099 0.374162 12 1 0 1.475835 2.366099 -0.279520 13 6 0 0.833427 -0.573539 1.512516 14 1 0 -0.240392 -0.763602 1.789823 15 1 0 1.450120 -0.942400 2.378991 16 6 0 1.056315 0.920293 1.332590 17 1 0 0.115982 1.482156 1.587678 18 1 0 1.840638 1.269303 2.061654 19 6 0 -1.361150 1.175936 -0.274198 20 6 0 -1.484816 -1.100675 -0.234661 21 8 0 -2.106357 0.081787 0.213159 22 8 0 -1.739821 2.280847 0.079341 23 8 0 -1.980211 -2.148927 0.147258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234330 0.8847406 0.6757652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.8541750049 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=895364. SCF Done: E(RAM1) = -0.487042872340E-01 A.U. after 16 cycles Convg = 0.3704D-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 0.013774682 0.004845593 0.011902979 2 6 -0.008223371 0.010544915 -0.012390617 3 6 -0.008668446 -0.010019945 -0.006101393 4 6 0.008666832 -0.007646898 0.007364782 5 1 -0.000122157 -0.001039144 0.001180885 6 1 -0.000318128 0.000880723 0.000934236 7 6 -0.002270901 -0.006438050 -0.001163852 8 1 -0.000044675 0.000011482 -0.000994986 9 6 -0.001717917 0.007030211 0.002100520 10 1 0.002193345 -0.000392628 -0.002128224 11 1 -0.000694975 -0.000101333 -0.001271826 12 1 -0.000868273 0.000786008 -0.000304652 13 6 -0.000633972 0.001712859 -0.000881534 14 1 -0.000457511 0.000417340 0.000143742 15 1 -0.000403365 -0.000423388 0.000016716 16 6 -0.001759476 0.000190499 0.001041361 17 1 -0.000634377 0.000011724 0.000655207 18 1 -0.000048267 0.000183497 0.000280688 19 6 0.000744498 0.000784203 -0.000547335 20 6 -0.000162041 -0.000127628 0.000701950 21 8 -0.000202002 -0.000247838 0.001278364 22 8 0.001042363 -0.000641780 -0.000757074 23 8 0.000808133 -0.000320421 -0.001059938 ------------------------------------------------------------------- Cartesian Forces: Max 0.013774682 RMS 0.004219705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017697449 RMS 0.002190816 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 12 13 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 --- -0.07993 -0.00271 0.00386 0.00703 0.00809 Eigenvalues --- 0.01040 0.01178 0.01456 0.01556 0.02023 Eigenvalues --- 0.02258 0.02592 0.02815 0.02955 0.03135 Eigenvalues --- 0.03328 0.03403 0.03555 0.03625 0.03686 Eigenvalues --- 0.03831 0.04044 0.04078 0.04670 0.06264 Eigenvalues --- 0.06844 0.06868 0.07204 0.07436 0.08069 Eigenvalues --- 0.08861 0.09082 0.10117 0.10660 0.12217 Eigenvalues --- 0.13662 0.14373 0.15965 0.17101 0.24190 Eigenvalues --- 0.26262 0.28395 0.29487 0.29625 0.30929 Eigenvalues --- 0.31918 0.31946 0.32179 0.32288 0.32415 Eigenvalues --- 0.33158 0.33766 0.36087 0.37073 0.37494 Eigenvalues --- 0.38646 0.41108 0.43821 0.47692 0.52937 Eigenvalues --- 0.61841 1.18671 1.19483 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 0.58880 0.48312 0.23861 0.13843 -0.12453 D6 R13 R7 D31 D74 1 -0.12262 -0.12243 -0.11763 0.11682 -0.11594 RFO step: Lambda0=1.513021772D-08 Lambda=-4.47443764D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07433345 RMS(Int)= 0.00324055 Iteration 2 RMS(Cart)= 0.00374545 RMS(Int)= 0.00083084 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00083080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66848 -0.01770 0.00000 -0.09843 -0.09788 2.57060 R2 2.65455 -0.00975 0.00000 -0.04016 -0.03892 2.61563 R3 2.07459 -0.00029 0.00000 0.00653 0.00653 2.08112 R4 4.09790 -0.00005 0.00000 0.04527 0.04390 4.14181 R5 2.08294 0.00053 0.00000 0.00833 0.00883 2.09176 R6 2.80923 0.00020 0.00000 0.01259 0.01277 2.82200 R7 2.66109 -0.01351 0.00000 -0.08185 -0.08122 2.57986 R8 4.07566 0.00057 0.00000 -0.01633 -0.01578 4.05988 R9 2.08217 -0.00017 0.00000 0.00578 0.00578 2.08795 R10 2.81988 -0.00244 0.00000 0.00217 0.00157 2.82145 R11 2.07588 0.00000 0.00000 0.00718 0.00718 2.08306 R12 2.06444 0.00071 0.00000 0.00326 0.00326 2.06770 R13 2.65778 0.00157 0.00000 0.01182 0.01087 2.66865 R14 4.84172 -0.00142 0.00000 0.04790 0.04792 4.88964 R15 2.81329 0.00040 0.00000 -0.00360 -0.00336 2.80993 R16 2.06285 0.00066 0.00000 0.00316 0.00316 2.06600 R17 2.81112 0.00017 0.00000 -0.00202 -0.00246 2.80865 R18 2.12635 -0.00029 0.00000 -0.00111 -0.00111 2.12524 R19 2.12722 0.00009 0.00000 -0.00081 -0.00081 2.12641 R20 2.87436 -0.00222 0.00000 0.00328 0.00291 2.87728 R21 2.12541 -0.00033 0.00000 -0.00181 -0.00181 2.12359 R22 2.12836 0.00017 0.00000 -0.00130 -0.00130 2.12706 R23 2.66580 0.00079 0.00000 0.00209 0.00254 2.66834 R24 2.30609 0.00058 0.00000 0.00062 0.00062 2.30672 R25 2.66248 0.00124 0.00000 0.00117 0.00123 2.66371 R26 2.30679 -0.00024 0.00000 -0.00098 -0.00098 2.30581 A1 2.05358 0.00371 0.00000 0.00918 0.00814 2.06172 A2 2.11948 -0.00307 0.00000 -0.02080 -0.02344 2.09604 A3 2.09576 -0.00049 0.00000 0.03052 0.02801 2.12377 A4 1.64641 -0.00154 0.00000 0.00944 0.00917 1.65557 A5 2.10321 0.00052 0.00000 -0.01072 -0.01100 2.09221 A6 2.08648 -0.00126 0.00000 0.00311 0.00278 2.08927 A7 1.70475 0.00388 0.00000 -0.00784 -0.00793 1.69683 A8 2.02587 0.00023 0.00000 0.00627 0.00682 2.03269 A9 1.59727 -0.00141 0.00000 0.01005 0.01001 1.60728 A10 2.11252 0.00089 0.00000 -0.01316 -0.01308 2.09944 A11 2.08962 -0.00086 0.00000 0.01970 0.01945 2.10908 A12 1.71711 -0.00144 0.00000 -0.01558 -0.01562 1.70149 A13 1.74656 0.00399 0.00000 0.00739 0.00677 1.75333 A14 2.01312 -0.00042 0.00000 -0.00726 -0.00695 2.00616 A15 2.06315 0.00134 0.00000 0.00675 0.00649 2.06964 A16 2.09281 0.00032 0.00000 0.03859 0.03679 2.12960 A17 2.11068 -0.00153 0.00000 -0.02854 -0.03072 2.07996 A18 1.52437 0.00090 0.00000 -0.02608 -0.02594 1.49843 A19 1.88359 -0.00154 0.00000 0.00568 0.00440 1.88799 A20 1.79819 0.00122 0.00000 0.06255 0.06280 1.86099 A21 2.20137 -0.00047 0.00000 -0.02783 -0.02798 2.17339 A22 1.22578 0.00043 0.00000 -0.03828 -0.03824 1.18754 A23 2.09012 0.00016 0.00000 0.00943 0.00957 2.09969 A24 2.31999 -0.00129 0.00000 -0.00283 -0.00608 2.31391 A25 1.86488 0.00002 0.00000 -0.00029 -0.00121 1.86367 A26 1.66060 0.00146 0.00000 0.08045 0.08087 1.74148 A27 1.86872 -0.00204 0.00000 -0.04248 -0.04381 1.82491 A28 1.56438 0.00136 0.00000 -0.00511 -0.00672 1.55766 A29 1.68964 0.00185 0.00000 0.05231 0.05336 1.74300 A30 2.20981 -0.00116 0.00000 -0.02294 -0.02296 2.18685 A31 1.87240 0.00022 0.00000 -0.00314 -0.00334 1.86906 A32 2.10986 0.00046 0.00000 0.02783 0.02811 2.13796 A33 1.91927 0.00043 0.00000 0.00629 0.00607 1.92535 A34 1.87427 0.00051 0.00000 0.00865 0.00977 1.88404 A35 1.99050 -0.00154 0.00000 -0.01841 -0.01989 1.97061 A36 1.85227 -0.00023 0.00000 -0.00492 -0.00520 1.84707 A37 1.91228 0.00121 0.00000 0.00173 0.00225 1.91453 A38 1.90985 -0.00033 0.00000 0.00769 0.00812 1.91796 A39 1.98300 -0.00209 0.00000 -0.02173 -0.02273 1.96027 A40 1.92110 0.00096 0.00000 -0.00064 0.00030 1.92140 A41 1.87361 0.00074 0.00000 0.01229 0.01198 1.88559 A42 1.91907 0.00100 0.00000 0.00571 0.00510 1.92417 A43 1.90690 0.00000 0.00000 0.00826 0.00944 1.91633 A44 1.85522 -0.00054 0.00000 -0.00245 -0.00264 1.85258 A45 1.90234 -0.00028 0.00000 0.00243 0.00133 1.90366 A46 2.35631 0.00017 0.00000 0.00033 0.00088 2.35719 A47 2.02445 0.00011 0.00000 -0.00271 -0.00216 2.02229 A48 1.89995 -0.00043 0.00000 0.00306 0.00043 1.90038 A49 2.35398 0.00032 0.00000 -0.00382 -0.00322 2.35075 A50 2.02888 0.00012 0.00000 0.00224 0.00283 2.03171 A51 1.88399 0.00048 0.00000 0.00034 -0.00158 1.88241 D1 -1.17457 -0.00226 0.00000 0.00967 0.01021 -1.16437 D2 -2.94897 -0.00029 0.00000 0.00436 0.00459 -2.94438 D3 0.59442 0.00111 0.00000 0.00674 0.00696 0.60138 D4 1.78573 -0.00136 0.00000 0.13110 0.13074 1.91647 D5 0.01134 0.00061 0.00000 0.12578 0.12512 0.13646 D6 -2.72846 0.00200 0.00000 0.12816 0.12750 -2.60096 D7 0.02415 0.00000 0.00000 0.02499 0.02561 0.04976 D8 2.97318 0.00059 0.00000 0.11839 0.12151 3.09469 D9 -2.93872 -0.00060 0.00000 -0.08919 -0.09134 -3.03007 D10 0.01030 -0.00001 0.00000 0.00421 0.00456 0.01486 D11 -1.32112 -0.00072 0.00000 -0.03883 -0.03965 -1.36077 D12 0.89984 -0.00118 0.00000 -0.07715 -0.07806 0.82178 D13 2.86858 -0.00120 0.00000 -0.04725 -0.04790 2.82069 D14 2.85698 0.00022 0.00000 -0.04260 -0.04297 2.81401 D15 -1.20524 -0.00024 0.00000 -0.08091 -0.08138 -1.28662 D16 0.76350 -0.00026 0.00000 -0.05102 -0.05122 0.71229 D17 -0.61836 0.00017 0.00000 -0.06135 -0.06224 -0.68060 D18 -2.77911 -0.00036 0.00000 -0.05245 -0.05276 -2.83187 D19 1.49195 -0.00063 0.00000 -0.05599 -0.05644 1.43551 D20 1.11719 0.00039 0.00000 -0.05425 -0.05560 1.06159 D21 -1.04356 -0.00014 0.00000 -0.04534 -0.04612 -1.08968 D22 -3.05569 -0.00041 0.00000 -0.04888 -0.04980 -3.10549 D23 2.90775 0.00142 0.00000 -0.05529 -0.05598 2.85178 D24 0.74700 0.00089 0.00000 -0.04638 -0.04650 0.70051 D25 -1.26512 0.00062 0.00000 -0.04993 -0.05018 -1.31530 D26 1.19659 0.00244 0.00000 0.01996 0.01961 1.21621 D27 -1.75037 0.00163 0.00000 -0.08221 -0.08115 -1.83153 D28 2.95464 0.00000 0.00000 0.00599 0.00558 2.96022 D29 0.00767 -0.00081 0.00000 -0.09618 -0.09518 -0.08751 D30 -0.59249 -0.00123 0.00000 0.00240 0.00236 -0.59012 D31 2.74373 -0.00204 0.00000 -0.09977 -0.09840 2.64533 D32 -1.17089 0.00220 0.00000 -0.05332 -0.05423 -1.22511 D33 1.07112 0.00100 0.00000 -0.08991 -0.08987 0.98124 D34 -3.09884 0.00176 0.00000 -0.05914 -0.05821 3.12613 D35 2.98847 0.00174 0.00000 -0.03993 -0.04085 2.94762 D36 -1.05272 0.00054 0.00000 -0.07652 -0.07649 -1.12921 D37 1.06051 0.00130 0.00000 -0.04575 -0.04483 1.01568 D38 0.93335 0.00154 0.00000 -0.02991 -0.03095 0.90240 D39 -3.10783 0.00034 0.00000 -0.06650 -0.06659 3.10876 D40 -0.99460 0.00111 0.00000 -0.03573 -0.03493 -1.02953 D41 2.67882 0.00045 0.00000 -0.07958 -0.08000 2.59883 D42 -1.59632 0.00068 0.00000 -0.07742 -0.07757 -1.67388 D43 0.52294 -0.00035 0.00000 -0.07327 -0.07315 0.44979 D44 0.97526 -0.00005 0.00000 -0.10090 -0.10127 0.87400 D45 2.98331 0.00018 0.00000 -0.09874 -0.09884 2.88447 D46 -1.18062 -0.00086 0.00000 -0.09459 -0.09442 -1.27504 D47 -0.84611 -0.00041 0.00000 -0.08476 -0.08485 -0.93096 D48 1.16194 -0.00018 0.00000 -0.08260 -0.08242 1.07952 D49 -3.00199 -0.00121 0.00000 -0.07845 -0.07801 -3.08000 D50 0.15727 -0.00076 0.00000 0.07452 0.07393 0.23120 D51 -1.63513 -0.00032 0.00000 0.12769 0.12749 -1.50764 D52 1.95543 0.00059 0.00000 0.11512 0.11484 2.07027 D53 1.90467 -0.00102 0.00000 0.03185 0.03119 1.93586 D54 0.11228 -0.00058 0.00000 0.08503 0.08475 0.19703 D55 -2.58035 0.00034 0.00000 0.07246 0.07210 -2.50825 D56 0.22657 -0.00015 0.00000 0.12370 0.12278 0.34935 D57 -1.56582 0.00029 0.00000 0.17687 0.17634 -1.38948 D58 2.02474 0.00121 0.00000 0.16431 0.16369 2.18843 D59 -1.76631 -0.00148 0.00000 0.00083 0.00037 -1.76594 D60 2.72448 -0.00104 0.00000 0.05401 0.05393 2.77841 D61 0.03185 -0.00013 0.00000 0.04144 0.04128 0.07313 D62 -2.02973 0.00137 0.00000 -0.00668 -0.00631 -2.03604 D63 1.09682 0.00139 0.00000 -0.00276 -0.00218 1.09464 D64 2.60518 -0.00047 0.00000 -0.01538 -0.01606 2.58912 D65 -0.55146 -0.00045 0.00000 -0.01146 -0.01193 -0.56339 D66 -0.04731 0.00019 0.00000 0.02652 0.02660 -0.02071 D67 3.07924 0.00021 0.00000 0.03044 0.03073 3.10997 D68 -2.45378 0.00085 0.00000 -0.01444 -0.01511 -2.46889 D69 0.67277 0.00087 0.00000 -0.01052 -0.01098 0.66179 D70 1.91842 -0.00140 0.00000 -0.12328 -0.12426 1.79415 D71 -1.19131 -0.00200 0.00000 -0.18536 -0.18610 -1.37742 D72 -0.00647 0.00004 0.00000 -0.09652 -0.09634 -0.10281 D73 -3.11620 -0.00056 0.00000 -0.15860 -0.15818 3.00880 D74 -2.73003 0.00140 0.00000 -0.09313 -0.09308 -2.82311 D75 0.44342 0.00079 0.00000 -0.15522 -0.15492 0.28850 D76 0.06522 0.00006 0.00000 0.09033 0.08912 0.15433 D77 2.22707 0.00057 0.00000 0.07801 0.07698 2.30405 D78 -2.02631 0.00049 0.00000 0.08307 0.08225 -1.94406 D79 -2.09445 -0.00033 0.00000 0.09409 0.09375 -2.00070 D80 0.06740 0.00018 0.00000 0.08177 0.08161 0.14902 D81 2.09721 0.00010 0.00000 0.08683 0.08688 2.18409 D82 2.16465 -0.00055 0.00000 0.09467 0.09410 2.25875 D83 -1.95668 -0.00004 0.00000 0.08235 0.08196 -1.87472 D84 0.07313 -0.00012 0.00000 0.08741 0.08723 0.16036 D85 0.04323 -0.00015 0.00000 -0.08706 -0.08696 -0.04373 D86 -3.08652 -0.00016 0.00000 -0.09016 -0.09023 3.10643 D87 -0.02331 0.00007 0.00000 0.11278 0.11272 0.08940 D88 3.09311 0.00055 0.00000 0.16170 0.16168 -3.02839 Item Value Threshold Converged? Maximum Force 0.017697 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.450626 0.001800 NO RMS Displacement 0.074647 0.001200 NO Predicted change in Energy=-3.754686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539384 -0.471692 -0.570020 2 6 0 -1.739508 -1.205703 0.249642 3 6 0 -1.515836 1.463177 0.322317 4 6 0 -2.444771 0.907891 -0.509863 5 1 0 -3.195830 -0.975299 -1.296847 6 1 0 -3.030418 1.563400 -1.174998 7 6 0 0.127350 -0.614685 -0.734891 8 1 0 -0.143422 -1.340305 -1.507803 9 6 0 0.108291 0.786414 -0.910489 10 1 0 -0.337264 1.310580 -1.760191 11 1 0 -1.295873 2.544660 0.269351 12 1 0 -1.651040 -2.298807 0.099459 13 6 0 -1.162265 0.811415 1.618229 14 1 0 -0.088971 1.021074 1.880669 15 1 0 -1.776261 1.294371 2.428133 16 6 0 -1.404560 -0.691755 1.611158 17 1 0 -0.507130 -1.232245 2.017751 18 1 0 -2.259510 -0.943345 2.298707 19 6 0 1.225808 -0.912504 0.222042 20 6 0 1.256386 1.338218 -0.144717 21 8 0 1.862769 0.294733 0.583531 22 8 0 1.666758 -1.924241 0.743548 23 8 0 1.769866 2.440449 -0.043350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360301 0.000000 3 C 2.363817 2.679221 0.000000 4 C 1.384132 2.354045 1.365205 0.000000 5 H 1.101280 2.136724 3.374942 2.174819 0.000000 6 H 2.179154 3.371050 2.132124 1.102306 2.546998 7 C 2.675649 2.191749 2.852237 2.997446 3.389596 8 H 2.715614 2.377860 3.618338 3.368454 3.081384 9 C 2.951090 2.954453 2.148396 2.587158 3.764321 10 H 3.072837 3.512462 2.397740 2.483357 3.689353 11 H 3.368863 3.776562 1.104896 2.146195 4.295686 12 H 2.139090 1.106914 3.771003 3.359196 2.467330 13 C 2.886391 2.504996 1.493048 2.486545 3.978115 14 H 3.773427 3.216062 2.158671 3.358162 4.871825 15 H 3.562339 3.316254 2.128563 3.037779 4.587162 16 C 2.468560 1.493338 2.513409 2.853005 3.427176 17 H 3.377137 2.155381 3.340252 3.837118 4.275709 18 H 2.920681 2.130235 3.201642 3.368897 3.715605 19 C 3.872770 2.979904 3.629122 4.162052 4.675666 20 C 4.226645 3.949991 2.814063 3.743939 5.148008 21 O 4.614871 3.916527 3.584475 4.486243 5.544206 22 O 4.639719 3.516090 4.667006 5.147494 5.358028 23 O 5.227579 5.069119 3.447406 4.508828 6.156031 6 7 8 9 10 6 H 0.000000 7 C 3.861250 0.000000 8 H 4.108164 1.094182 0.000000 9 C 3.244252 1.412188 2.223303 0.000000 10 H 2.767570 2.230191 2.669919 1.093281 0.000000 11 H 2.461231 3.607704 4.424859 2.540695 2.561430 12 H 4.294598 2.587485 2.403108 3.692401 4.267549 13 C 3.443485 3.038756 3.929378 2.830079 3.513333 14 H 4.275901 3.092516 4.130474 2.807942 3.660781 15 H 3.824636 4.156074 5.009918 3.867293 4.428660 16 C 3.935963 2.802969 3.426223 3.291262 4.063798 17 H 4.937232 2.891536 3.545911 3.609475 4.557155 18 H 4.352550 3.873994 4.373205 4.347123 5.024923 19 C 5.118328 1.486953 2.247258 2.327615 3.363710 20 C 4.414620 2.331707 3.315411 1.486276 2.269414 21 O 5.352123 2.361558 3.327435 2.356276 3.371220 22 O 6.156941 2.504096 2.947255 3.537274 4.555094 23 O 5.009248 3.536938 4.483235 2.499719 2.943492 11 12 13 14 15 11 H 0.000000 12 H 4.859442 0.000000 13 C 2.200331 3.495575 0.000000 14 H 2.524732 4.078526 1.124630 0.000000 15 H 2.540538 4.283612 1.125248 1.794814 0.000000 16 C 3.505230 2.220045 1.522589 2.176509 2.179520 17 H 4.236039 2.475061 2.182972 2.295887 2.857078 18 H 4.148862 2.654092 2.178573 2.957184 2.292957 19 C 4.279381 3.195797 3.259468 2.866777 4.330076 20 C 2.853241 4.662693 3.038976 2.452092 3.977239 21 O 3.890745 4.394045 3.238578 2.453452 4.200520 22 O 5.382669 3.400432 4.031409 3.612549 5.005165 23 O 3.083407 5.846669 3.743259 3.028489 4.471771 16 17 18 19 20 16 C 0.000000 17 H 1.123756 0.000000 18 H 1.125593 1.798120 0.000000 19 C 2.982819 2.515925 4.057207 0.000000 20 C 3.779487 3.793882 4.851533 2.280614 0.000000 21 O 3.564353 3.163079 4.633341 1.412025 1.409577 22 O 3.421223 2.613091 4.335465 1.220663 3.406033 23 O 4.756583 4.787643 5.759441 3.407158 1.220184 21 22 23 21 O 0.000000 22 O 2.233354 0.000000 23 O 2.237344 4.436255 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 2.396724 0.173242 -0.805487 2 6 0 1.685357 1.154443 -0.187733 3 6 0 1.120163 -1.392560 0.421821 4 6 0 2.125059 -1.141194 -0.467441 5 1 0 3.123199 0.429799 -1.592400 6 1 0 2.631735 -1.987752 -0.959067 7 6 0 -0.226860 0.603768 -1.106400 8 1 0 0.146337 1.113293 -1.999900 9 6 0 -0.385019 -0.794680 -0.989763 10 1 0 0.002360 -1.535205 -1.694620 11 1 0 0.764132 -2.426047 0.582885 12 1 0 1.740087 2.194513 -0.562591 13 6 0 0.833650 -0.446307 1.540618 14 1 0 -0.261496 -0.463637 1.795859 15 1 0 1.368378 -0.820886 2.457100 16 6 0 1.266814 0.981063 1.235228 17 1 0 0.440103 1.700171 1.484747 18 1 0 2.136530 1.264167 1.891282 19 6 0 -1.292320 1.226934 -0.277251 20 6 0 -1.605794 -1.029728 -0.175222 21 8 0 -2.084221 0.208989 0.297636 22 8 0 -1.607662 2.371437 0.006807 23 8 0 -2.257867 -2.015213 0.128867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419380 0.8603392 0.6618658 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.0079522125 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=895364. SCF Done: E(RAM1) = -0.443016214602E-01 A.U. after 16 cycles Convg = 0.4059D-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 -0.028622875 -0.002199867 -0.020680243 2 6 0.021278399 -0.027664728 0.026590535 3 6 0.020962015 0.021346906 0.025846549 4 6 -0.027007368 0.012056515 -0.017179074 5 1 0.001863803 0.002305497 -0.004076984 6 1 0.000769609 -0.003025510 -0.003912720 7 6 0.003721332 0.003979604 -0.009720730 8 1 -0.000802752 -0.001117792 0.001816266 9 6 0.000058413 -0.008083495 -0.001278860 10 1 0.004782410 0.001021308 -0.001205265 11 1 0.000220527 0.000235354 0.000529642 12 1 0.000899481 0.001810804 0.002524458 13 6 0.001562259 -0.001159078 0.000839739 14 1 -0.000138520 0.000259452 -0.000295982 15 1 -0.001001192 -0.000753901 -0.000796247 16 6 0.003620247 -0.000337305 -0.000931277 17 1 0.000415599 0.000506630 -0.000234747 18 1 -0.000388249 0.000351249 -0.001151092 19 6 -0.001547721 -0.000573470 0.003703310 20 6 -0.001101830 0.001003850 0.001673304 21 8 0.001364861 -0.000379672 -0.002457829 22 8 -0.000034601 0.000706960 -0.000819484 23 8 -0.000873846 -0.000289313 0.001216731 ------------------------------------------------------------------- Cartesian Forces: Max 0.028622875 RMS 0.009516608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037872976 RMS 0.004628985 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 17 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 --- -0.07988 -0.00269 0.00212 0.00452 0.00865 Eigenvalues --- 0.01043 0.01202 0.01500 0.01646 0.02035 Eigenvalues --- 0.02251 0.02603 0.02815 0.02966 0.03093 Eigenvalues --- 0.03312 0.03402 0.03577 0.03623 0.03680 Eigenvalues --- 0.03832 0.04044 0.04090 0.04699 0.06269 Eigenvalues --- 0.06863 0.06941 0.07210 0.07451 0.08084 Eigenvalues --- 0.08713 0.09040 0.10149 0.10581 0.12193 Eigenvalues --- 0.13684 0.14369 0.15968 0.17100 0.24165 Eigenvalues --- 0.26211 0.29446 0.29603 0.30041 0.30913 Eigenvalues --- 0.31917 0.31945 0.32180 0.32289 0.32453 Eigenvalues --- 0.33161 0.34860 0.36483 0.37054 0.37458 Eigenvalues --- 0.39221 0.41082 0.45407 0.47690 0.54550 Eigenvalues --- 0.62018 1.18667 1.19491 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58743 -0.48460 -0.23984 -0.13844 0.12111 R13 D74 R7 D6 D31 1 0.12098 0.11990 0.11954 0.11847 -0.11517 RFO step: Lambda0=1.813206976D-05 Lambda=-9.62637790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04827715 RMS(Int)= 0.00903031 Iteration 2 RMS(Cart)= 0.00865429 RMS(Int)= 0.00093579 Iteration 3 RMS(Cart)= 0.00017257 RMS(Int)= 0.00091873 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57060 0.03787 0.00000 0.13618 0.13669 2.70729 R2 2.61563 0.01522 0.00000 0.03536 0.03630 2.65194 R3 2.08112 0.00053 0.00000 -0.00639 -0.00639 2.07473 R4 4.14181 0.00275 0.00000 -0.02685 -0.02685 4.11496 R5 2.09176 -0.00319 0.00000 -0.01629 -0.01575 2.07601 R6 2.82200 0.00112 0.00000 -0.01074 -0.01088 2.81111 R7 2.57986 0.03430 0.00000 0.11882 0.11920 2.69906 R8 4.05988 0.00752 0.00000 0.04601 0.04615 4.10604 R9 2.08795 0.00025 0.00000 -0.00391 -0.00391 2.08404 R10 2.82145 0.00259 0.00000 -0.01909 -0.01936 2.80209 R11 2.08306 0.00015 0.00000 -0.00902 -0.00902 2.07404 R12 2.06770 -0.00034 0.00000 0.00065 0.00065 2.06836 R13 2.66865 0.00335 0.00000 0.01138 0.01085 2.67950 R14 4.88964 0.00182 0.00000 0.04570 0.04513 4.93477 R15 2.80993 0.00089 0.00000 0.00736 0.00748 2.81741 R16 2.06600 -0.00052 0.00000 -0.00031 -0.00031 2.06569 R17 2.80865 0.00060 0.00000 -0.00677 -0.00694 2.80172 R18 2.12524 -0.00015 0.00000 0.00201 0.00201 2.12726 R19 2.12641 -0.00035 0.00000 -0.00115 -0.00115 2.12526 R20 2.87728 0.00510 0.00000 0.00391 0.00341 2.88069 R21 2.12359 0.00000 0.00000 0.00143 0.00143 2.12502 R22 2.12706 -0.00049 0.00000 -0.00142 -0.00142 2.12564 R23 2.66834 -0.00162 0.00000 -0.00046 -0.00032 2.66802 R24 2.30672 -0.00095 0.00000 -0.00056 -0.00056 2.30615 R25 2.66371 -0.00160 0.00000 0.00159 0.00158 2.66529 R26 2.30581 -0.00053 0.00000 -0.00106 -0.00106 2.30475 A1 2.06172 -0.00440 0.00000 0.00488 0.00493 2.06665 A2 2.09604 0.00501 0.00000 0.00902 0.00883 2.10488 A3 2.12377 -0.00074 0.00000 -0.01242 -0.01263 2.11114 A4 1.65557 0.00230 0.00000 0.00680 0.00604 1.66161 A5 2.09221 -0.00095 0.00000 -0.01593 -0.01610 2.07610 A6 2.08927 0.00038 0.00000 -0.02670 -0.02682 2.06244 A7 1.69683 -0.00439 0.00000 -0.00928 -0.00904 1.68779 A8 2.03269 0.00110 0.00000 0.02572 0.02486 2.05755 A9 1.60728 0.00164 0.00000 0.00178 0.00163 1.60891 A10 2.09944 -0.00208 0.00000 -0.03171 -0.03146 2.06798 A11 2.10908 0.00103 0.00000 -0.00354 -0.00378 2.10529 A12 1.70149 0.00286 0.00000 0.03856 0.03853 1.74002 A13 1.75333 -0.00566 0.00000 -0.01404 -0.01376 1.73958 A14 2.00616 0.00144 0.00000 0.02435 0.02394 2.03011 A15 2.06964 -0.00508 0.00000 -0.02574 -0.02578 2.04386 A16 2.12960 -0.00129 0.00000 -0.01340 -0.01350 2.11610 A17 2.07996 0.00619 0.00000 0.04108 0.04099 2.12095 A18 1.49843 -0.00116 0.00000 -0.00211 -0.00271 1.49573 A19 1.88799 0.00296 0.00000 0.02792 0.02785 1.91584 A20 1.86099 -0.00210 0.00000 -0.00301 -0.00195 1.85904 A21 2.17339 0.00229 0.00000 0.01251 0.01275 2.18613 A22 1.18754 -0.00035 0.00000 -0.00230 -0.00241 1.18513 A23 2.09969 -0.00066 0.00000 -0.01168 -0.01066 2.08904 A24 2.31391 0.00236 0.00000 0.01626 0.01610 2.33001 A25 1.86367 -0.00137 0.00000 -0.01315 -0.01483 1.84885 A26 1.74148 -0.00227 0.00000 0.00539 0.00662 1.74810 A27 1.82491 0.00266 0.00000 -0.00311 -0.00314 1.82176 A28 1.55766 -0.00016 0.00000 -0.01363 -0.01387 1.54379 A29 1.74300 -0.00258 0.00000 0.02264 0.02348 1.76648 A30 2.18685 0.00249 0.00000 0.00049 0.00106 2.18791 A31 1.86906 -0.00108 0.00000 0.00514 0.00325 1.87231 A32 2.13796 -0.00142 0.00000 -0.00744 -0.00630 2.13167 A33 1.92535 -0.00110 0.00000 -0.01508 -0.01505 1.91029 A34 1.88404 -0.00193 0.00000 -0.00136 -0.00152 1.88252 A35 1.97061 0.00444 0.00000 0.02437 0.02443 1.99504 A36 1.84707 0.00110 0.00000 0.01019 0.01021 1.85729 A37 1.91453 -0.00280 0.00000 -0.02207 -0.02187 1.89266 A38 1.91796 0.00010 0.00000 0.00353 0.00324 1.92120 A39 1.96027 0.00384 0.00000 0.02060 0.02089 1.98116 A40 1.92140 -0.00115 0.00000 -0.00750 -0.00743 1.91397 A41 1.88559 -0.00145 0.00000 -0.00688 -0.00712 1.87847 A42 1.92417 -0.00213 0.00000 -0.01834 -0.01836 1.90582 A43 1.91633 -0.00030 0.00000 0.00224 0.00213 1.91846 A44 1.85258 0.00105 0.00000 0.00954 0.00957 1.86214 A45 1.90366 0.00134 0.00000 0.00418 -0.00078 1.90289 A46 2.35719 -0.00070 0.00000 -0.00458 -0.00319 2.35400 A47 2.02229 -0.00063 0.00000 0.00102 0.00241 2.02469 A48 1.90038 0.00130 0.00000 -0.00694 -0.01299 1.88740 A49 2.35075 -0.00031 0.00000 0.00346 0.00400 2.35476 A50 2.03171 -0.00099 0.00000 0.00096 0.00165 2.03336 A51 1.88241 -0.00013 0.00000 -0.00542 -0.01171 1.87070 D1 -1.16437 0.00223 0.00000 0.02071 0.02073 -1.14364 D2 -2.94438 0.00033 0.00000 -0.03276 -0.03226 -2.97665 D3 0.60138 -0.00144 0.00000 0.00861 0.00851 0.60989 D4 1.91647 -0.00013 0.00000 0.04727 0.04736 1.96383 D5 0.13646 -0.00204 0.00000 -0.00620 -0.00563 0.13083 D6 -2.60096 -0.00380 0.00000 0.03517 0.03515 -2.56581 D7 0.04976 -0.00051 0.00000 -0.02156 -0.02127 0.02849 D8 3.09469 -0.00232 0.00000 0.00416 0.00396 3.09865 D9 -3.03007 0.00169 0.00000 -0.04936 -0.04880 -3.07886 D10 0.01486 -0.00013 0.00000 -0.02364 -0.02357 -0.00870 D11 -1.36077 0.00076 0.00000 -0.01807 -0.01845 -1.37922 D12 0.82178 0.00320 0.00000 -0.00157 -0.00151 0.82027 D13 2.82069 0.00199 0.00000 -0.00492 -0.00631 2.81438 D14 2.81401 0.00067 0.00000 0.00952 0.00936 2.82337 D15 -1.28662 0.00312 0.00000 0.02602 0.02630 -1.26032 D16 0.71229 0.00191 0.00000 0.02267 0.02151 0.73379 D17 -0.68060 -0.00079 0.00000 -0.00111 -0.00108 -0.68168 D18 -2.83187 0.00010 0.00000 0.01350 0.01345 -2.81842 D19 1.43551 0.00028 0.00000 0.01001 0.00997 1.44549 D20 1.06159 -0.00064 0.00000 -0.00478 -0.00517 1.05642 D21 -1.08968 0.00025 0.00000 0.00984 0.00936 -1.08032 D22 -3.10549 0.00043 0.00000 0.00634 0.00588 -3.09960 D23 2.85178 -0.00204 0.00000 0.04778 0.04833 2.90010 D24 0.70051 -0.00115 0.00000 0.06240 0.06285 0.76336 D25 -1.31530 -0.00097 0.00000 0.05890 0.05938 -1.25592 D26 1.21621 -0.00401 0.00000 -0.00616 -0.00569 1.21052 D27 -1.83153 -0.00184 0.00000 -0.02819 -0.02790 -1.85943 D28 2.96022 0.00002 0.00000 0.03547 0.03518 2.99540 D29 -0.08751 0.00218 0.00000 0.01344 0.01296 -0.07455 D30 -0.59012 0.00146 0.00000 0.00992 0.01016 -0.57996 D31 2.64533 0.00362 0.00000 -0.01211 -0.01206 2.63327 D32 -1.22511 -0.00388 0.00000 -0.01067 -0.01084 -1.23596 D33 0.98124 -0.00086 0.00000 -0.01496 -0.01449 0.96675 D34 3.12613 -0.00259 0.00000 -0.02306 -0.02157 3.10456 D35 2.94762 -0.00241 0.00000 0.01656 0.01588 2.96350 D36 -1.12921 0.00061 0.00000 0.01226 0.01223 -1.11697 D37 1.01568 -0.00112 0.00000 0.00416 0.00516 1.02084 D38 0.90240 -0.00332 0.00000 -0.01610 -0.01646 0.88594 D39 3.10876 -0.00030 0.00000 -0.02039 -0.02011 3.08865 D40 -1.02953 -0.00204 0.00000 -0.02850 -0.02719 -1.05672 D41 2.59883 0.00063 0.00000 -0.00578 -0.00575 2.59308 D42 -1.67388 0.00028 0.00000 -0.00242 -0.00241 -1.67629 D43 0.44979 0.00190 0.00000 0.01670 0.01668 0.46647 D44 0.87400 0.00196 0.00000 0.00197 0.00197 0.87596 D45 2.88447 0.00161 0.00000 0.00532 0.00531 2.88978 D46 -1.27504 0.00323 0.00000 0.02445 0.02440 -1.25064 D47 -0.93096 0.00122 0.00000 -0.04211 -0.04234 -0.97330 D48 1.07952 0.00087 0.00000 -0.03875 -0.03900 1.04052 D49 -3.08000 0.00249 0.00000 -0.01962 -0.01991 -3.09990 D50 0.23120 0.00031 0.00000 -0.00257 -0.00252 0.22868 D51 -1.50764 -0.00246 0.00000 0.01711 0.01724 -1.49039 D52 2.07027 -0.00188 0.00000 0.02304 0.02337 2.09364 D53 1.93586 0.00198 0.00000 0.02063 0.02073 1.95659 D54 0.19703 -0.00080 0.00000 0.04031 0.04049 0.23752 D55 -2.50825 -0.00022 0.00000 0.04624 0.04662 -2.46163 D56 0.34935 -0.00127 0.00000 0.00111 0.00071 0.35007 D57 -1.38948 -0.00404 0.00000 0.02078 0.02047 -1.36901 D58 2.18843 -0.00346 0.00000 0.02671 0.02660 2.21503 D59 -1.76594 0.00200 0.00000 -0.00595 -0.00602 -1.77196 D60 2.77841 -0.00077 0.00000 0.01372 0.01374 2.79215 D61 0.07313 -0.00019 0.00000 0.01966 0.01987 0.09300 D62 -2.03604 -0.00202 0.00000 0.07483 0.07507 -1.96096 D63 1.09464 -0.00127 0.00000 0.15140 0.15159 1.24623 D64 2.58912 0.00090 0.00000 0.08333 0.08321 2.67233 D65 -0.56339 0.00165 0.00000 0.15990 0.15972 -0.40367 D66 -0.02071 -0.00028 0.00000 0.09919 0.09901 0.07830 D67 3.10997 0.00047 0.00000 0.17576 0.17552 -2.99770 D68 -2.46889 -0.00076 0.00000 0.08399 0.08429 -2.38460 D69 0.66179 -0.00001 0.00000 0.16056 0.16080 0.82259 D70 1.79415 0.00203 0.00000 -0.12571 -0.12548 1.66867 D71 -1.37742 0.00191 0.00000 -0.23789 -0.23829 -1.61570 D72 -0.10281 0.00044 0.00000 -0.13249 -0.13220 -0.23502 D73 3.00880 0.00033 0.00000 -0.24467 -0.24501 2.76379 D74 -2.82311 -0.00019 0.00000 -0.12907 -0.12846 -2.95158 D75 0.28850 -0.00031 0.00000 -0.24125 -0.24127 0.04723 D76 0.15433 0.00022 0.00000 -0.00270 -0.00284 0.15149 D77 2.30405 -0.00011 0.00000 -0.01121 -0.01131 2.29274 D78 -1.94406 -0.00026 0.00000 -0.00905 -0.00920 -1.95326 D79 -2.00070 0.00058 0.00000 0.01599 0.01594 -1.98476 D80 0.14902 0.00025 0.00000 0.00748 0.00747 0.15649 D81 2.18409 0.00010 0.00000 0.00964 0.00959 2.19368 D82 2.25875 0.00080 0.00000 0.01437 0.01436 2.27311 D83 -1.87472 0.00047 0.00000 0.00586 0.00589 -1.86883 D84 0.16036 0.00032 0.00000 0.00803 0.00801 0.16837 D85 -0.04373 0.00058 0.00000 -0.18177 -0.18163 -0.22536 D86 3.10643 -0.00001 0.00000 -0.24184 -0.24191 2.86453 D87 0.08940 -0.00057 0.00000 0.19367 0.19272 0.28212 D88 -3.02839 -0.00048 0.00000 0.28263 0.28176 -2.74663 Item Value Threshold Converged? Maximum Force 0.037873 0.000450 NO RMS Force 0.004629 0.000300 NO Maximum Displacement 0.335627 0.001800 NO RMS Displacement 0.054003 0.001200 NO Predicted change in Energy=-6.461336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575837 -0.468493 -0.598890 2 6 0 -1.718444 -1.237880 0.252796 3 6 0 -1.523354 1.489515 0.346780 4 6 0 -2.492703 0.931201 -0.541274 5 1 0 -3.257139 -0.965351 -1.301982 6 1 0 -3.098743 1.565110 -1.201161 7 6 0 0.131123 -0.610056 -0.709822 8 1 0 -0.118432 -1.344127 -1.482385 9 6 0 0.126652 0.796919 -0.885674 10 1 0 -0.320489 1.327414 -1.730389 11 1 0 -1.339840 2.576317 0.309178 12 1 0 -1.660657 -2.325196 0.106917 13 6 0 -1.185497 0.809467 1.620394 14 1 0 -0.108570 1.011068 1.878800 15 1 0 -1.801284 1.278935 2.436002 16 6 0 -1.402960 -0.699237 1.603063 17 1 0 -0.486991 -1.209505 2.009459 18 1 0 -2.254314 -0.971588 2.285913 19 6 0 1.230278 -0.898342 0.255354 20 6 0 1.289261 1.337386 -0.141126 21 8 0 1.778139 0.322000 0.706960 22 8 0 1.767513 -1.912311 0.670727 23 8 0 1.947472 2.362555 -0.198272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432636 0.000000 3 C 2.415742 2.735978 0.000000 4 C 1.403344 2.436172 1.428283 0.000000 5 H 1.097898 2.204357 3.427943 2.181730 0.000000 6 H 2.184423 3.446153 2.209907 1.097532 2.537417 7 C 2.712928 2.177542 2.874352 3.047678 3.457920 8 H 2.754294 2.362663 3.653652 3.420521 3.166623 9 C 2.997826 2.973365 2.172821 2.645309 3.837832 10 H 3.097122 3.531009 2.405782 2.507886 3.750229 11 H 3.409273 3.833355 1.102828 2.181459 4.337658 12 H 2.187022 1.098579 3.824710 3.422948 2.526447 13 C 2.914009 2.519124 1.482804 2.529113 3.997744 14 H 3.796769 3.208326 2.139535 3.398121 4.892556 15 H 3.586642 3.332807 2.118121 3.076223 4.596613 16 C 2.505490 1.487578 2.526535 2.905864 3.456600 17 H 3.422844 2.145495 3.335156 3.887382 4.324232 18 H 2.945941 2.119348 3.217386 3.416199 3.725411 19 C 3.924413 2.968207 3.645917 4.224030 4.750442 20 C 4.290656 3.979128 2.858671 3.824703 5.226848 21 O 4.613808 3.855591 3.520323 4.491024 5.571996 22 O 4.749865 3.575111 4.744172 5.263453 5.480460 23 O 5.351229 5.158055 3.620208 4.677774 6.275437 6 7 8 9 10 6 H 0.000000 7 C 3.924894 0.000000 8 H 4.174326 1.094528 0.000000 9 C 3.330589 1.417929 2.236115 0.000000 10 H 2.838182 2.235911 2.690625 1.093116 0.000000 11 H 2.529308 3.654458 4.480113 2.597022 2.599744 12 H 4.348982 2.611368 2.422155 3.731931 4.302708 13 C 3.491802 3.029594 3.924772 2.828828 3.499179 14 H 4.328309 3.063733 4.104219 2.782716 3.629219 15 H 3.872241 4.147130 5.006615 3.870763 4.421980 16 C 3.983293 2.776833 3.403804 3.282074 4.048575 17 H 4.982753 2.852349 3.513821 3.575485 4.522184 18 H 4.394040 3.846485 4.347511 4.342302 5.015553 19 C 5.189456 1.490911 2.244433 2.322465 3.361850 20 C 4.519968 2.336072 3.312263 1.482604 2.262111 21 O 5.382399 2.364035 3.341585 2.342955 3.369831 22 O 6.267126 2.505904 2.918135 3.529127 4.541026 23 O 5.206341 3.520969 4.433554 2.497823 2.926182 11 12 13 14 15 11 H 0.000000 12 H 4.916163 0.000000 13 C 2.205645 3.513189 0.000000 14 H 2.535694 4.084018 1.125695 0.000000 15 H 2.533675 4.293503 1.124637 1.802084 0.000000 16 C 3.522410 2.224545 1.524394 2.162550 2.183028 17 H 4.236834 2.498384 2.171527 2.256374 2.846338 18 H 4.163097 2.633004 2.181156 2.949726 2.300568 19 C 4.322229 3.227298 3.258208 2.841468 4.322745 20 C 2.941071 4.709358 3.083194 2.478007 4.024484 21 O 3.868070 4.380983 3.139287 2.325445 4.088713 22 O 5.471210 3.498671 4.126768 3.677673 5.102603 23 O 3.333110 5.923406 3.941463 3.219946 4.708163 16 17 18 19 20 16 C 0.000000 17 H 1.124514 0.000000 18 H 1.124839 1.804567 0.000000 19 C 2.964778 2.474414 4.033723 0.000000 20 C 3.799748 3.777135 4.876352 2.271378 0.000000 21 O 3.459092 3.028667 4.519639 1.411855 1.410412 22 O 3.520326 2.714577 4.434961 1.220364 3.383543 23 O 4.883111 4.853896 5.911234 3.369509 1.219622 21 22 23 21 O 0.000000 22 O 2.234631 0.000000 23 O 2.238746 4.366008 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 2.437623 0.163718 -0.847129 2 6 0 1.668804 1.198570 -0.222273 3 6 0 1.152237 -1.395788 0.476326 4 6 0 2.189297 -1.167478 -0.478856 5 1 0 3.179611 0.407215 -1.618843 6 1 0 2.722659 -1.999260 -0.956602 7 6 0 -0.232496 0.580526 -1.085274 8 1 0 0.109459 1.086283 -1.993717 9 6 0 -0.392424 -0.820793 -0.939496 10 1 0 -0.002839 -1.576764 -1.626252 11 1 0 0.842097 -2.434756 0.677788 12 1 0 1.741186 2.223427 -0.611253 13 6 0 0.884652 -0.409757 1.550965 14 1 0 -0.211003 -0.424436 1.808866 15 1 0 1.432763 -0.747354 2.473143 16 6 0 1.278837 1.020903 1.202244 17 1 0 0.425596 1.710280 1.449773 18 1 0 2.149710 1.343937 1.836667 19 6 0 -1.299267 1.203205 -0.250358 20 6 0 -1.617882 -1.042758 -0.135071 21 8 0 -1.991707 0.187644 0.444262 22 8 0 -1.717070 2.339079 -0.093769 23 8 0 -2.391913 -1.973056 0.016253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478585 0.8326554 0.6478410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.9084046044 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=895364. SCF Done: E(RAM1) = -0.401959710861E-01 A.U. after 16 cycles Convg = 0.3515D-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 0.014861168 0.002799425 0.022921221 2 6 -0.011917938 0.028351370 -0.022746858 3 6 -0.015322742 -0.009195963 -0.026377398 4 6 0.016140457 -0.014103103 0.024148988 5 1 0.003922132 -0.000147908 -0.002264066 6 1 0.003461570 0.000028842 -0.001046826 7 6 -0.004466134 -0.003354614 -0.000888092 8 1 0.000514458 0.000570852 0.000008723 9 6 -0.015741246 0.001622250 0.002280179 10 1 0.005263199 -0.000081550 -0.002133534 11 1 0.001307831 -0.001124669 -0.000147822 12 1 0.001605870 -0.000245267 0.000747488 13 6 0.000894656 -0.003127789 0.001171557 14 1 -0.000403387 0.001587710 0.001427193 15 1 -0.000994923 -0.001274370 0.000269911 16 6 0.001060669 0.000187491 -0.001176888 17 1 -0.000350502 -0.000474539 0.000703747 18 1 -0.000346034 0.000708867 0.000359347 19 6 -0.001544447 -0.001341400 0.000393680 20 6 -0.000047685 -0.002137273 -0.002279814 21 8 0.008163520 -0.002491358 -0.002845771 22 8 -0.002446175 0.000286184 0.002508017 23 8 -0.003614318 0.002956812 0.004967017 ------------------------------------------------------------------- Cartesian Forces: Max 0.028351370 RMS 0.008351594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031108794 RMS 0.004057512 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 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 --- -0.08002 0.00008 0.00244 0.00473 0.00900 Eigenvalues --- 0.01041 0.01205 0.01561 0.01711 0.02036 Eigenvalues --- 0.02249 0.02609 0.02814 0.02981 0.03083 Eigenvalues --- 0.03308 0.03401 0.03590 0.03625 0.03678 Eigenvalues --- 0.03835 0.04061 0.04129 0.04702 0.06311 Eigenvalues --- 0.06906 0.06933 0.07209 0.07454 0.08098 Eigenvalues --- 0.08662 0.09026 0.10193 0.10561 0.12160 Eigenvalues --- 0.13726 0.14368 0.15968 0.17053 0.24015 Eigenvalues --- 0.26171 0.29336 0.29526 0.30391 0.30854 Eigenvalues --- 0.31916 0.31942 0.32181 0.32290 0.32460 Eigenvalues --- 0.33114 0.35082 0.36678 0.37056 0.37365 Eigenvalues --- 0.39581 0.40728 0.46230 0.47692 0.56526 Eigenvalues --- 0.62444 1.18632 1.19490 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58521 -0.48461 -0.24031 -0.13745 0.12245 R13 R7 D6 D74 D31 1 0.12231 0.12024 0.11820 0.11481 -0.11478 RFO step: Lambda0=4.863439726D-05 Lambda=-1.11459126D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04384154 RMS(Int)= 0.00166460 Iteration 2 RMS(Cart)= 0.00193668 RMS(Int)= 0.00038495 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00038494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70729 -0.03111 0.00000 -0.06617 -0.06581 2.64148 R2 2.65194 -0.01655 0.00000 -0.01707 -0.01649 2.63545 R3 2.07473 -0.00092 0.00000 0.00263 0.00263 2.07736 R4 4.11496 -0.00488 0.00000 -0.02572 -0.02561 4.08934 R5 2.07601 0.00324 0.00000 0.00762 0.00766 2.08368 R6 2.81111 -0.00207 0.00000 0.00374 0.00358 2.81470 R7 2.69906 -0.02857 0.00000 -0.05977 -0.05959 2.63948 R8 4.10604 -0.00697 0.00000 0.00817 0.00797 4.11401 R9 2.08404 -0.00089 0.00000 -0.00060 -0.00060 2.08344 R10 2.80209 0.00059 0.00000 0.01557 0.01542 2.81751 R11 2.07404 -0.00127 0.00000 0.00383 0.00383 2.07787 R12 2.06836 -0.00051 0.00000 -0.00175 -0.00175 2.06661 R13 2.67950 -0.00499 0.00000 -0.00940 -0.00956 2.66994 R14 4.93477 -0.00476 0.00000 -0.07053 -0.07055 4.86422 R15 2.81741 0.00010 0.00000 -0.00087 -0.00059 2.81682 R16 2.06569 -0.00054 0.00000 -0.00270 -0.00270 2.06299 R17 2.80172 0.00108 0.00000 0.00720 0.00692 2.80864 R18 2.12726 0.00023 0.00000 -0.00149 -0.00149 2.12576 R19 2.12526 0.00021 0.00000 0.00094 0.00094 2.12620 R20 2.88069 -0.00645 0.00000 -0.00427 -0.00466 2.87603 R21 2.12502 0.00018 0.00000 -0.00144 -0.00144 2.12359 R22 2.12564 0.00031 0.00000 0.00199 0.00199 2.12762 R23 2.66802 0.00120 0.00000 -0.00222 -0.00208 2.66593 R24 2.30615 -0.00046 0.00000 -0.00024 -0.00024 2.30592 R25 2.66529 0.00345 0.00000 0.00329 0.00312 2.66841 R26 2.30475 0.00030 0.00000 0.00057 0.00057 2.30532 A1 2.06665 0.00286 0.00000 -0.00521 -0.00538 2.06128 A2 2.10488 -0.00215 0.00000 0.00590 0.00466 2.10954 A3 2.11114 -0.00075 0.00000 -0.00300 -0.00418 2.10696 A4 1.66161 -0.00191 0.00000 -0.00573 -0.00610 1.65551 A5 2.07610 0.00131 0.00000 0.01237 0.01226 2.08836 A6 2.06244 0.00010 0.00000 0.01219 0.01227 2.07471 A7 1.68779 0.00474 0.00000 0.03208 0.03220 1.71999 A8 2.05755 -0.00205 0.00000 -0.02231 -0.02228 2.03527 A9 1.60891 -0.00279 0.00000 -0.02138 -0.02150 1.58741 A10 2.06798 0.00330 0.00000 0.02757 0.02757 2.09555 A11 2.10529 -0.00204 0.00000 -0.00651 -0.00647 2.09882 A12 1.74002 -0.00182 0.00000 -0.01025 -0.01003 1.72999 A13 1.73958 0.00488 0.00000 0.01239 0.01262 1.75220 A14 2.03011 -0.00135 0.00000 -0.01249 -0.01273 2.01738 A15 2.04386 0.00546 0.00000 0.01749 0.01739 2.06125 A16 2.11610 -0.00154 0.00000 -0.00763 -0.00854 2.10756 A17 2.12095 -0.00401 0.00000 -0.01401 -0.01486 2.10609 A18 1.49573 0.00198 0.00000 0.02413 0.02407 1.51980 A19 1.91584 -0.00325 0.00000 -0.02494 -0.02488 1.89096 A20 1.85904 -0.00062 0.00000 -0.03573 -0.03547 1.82356 A21 2.18613 -0.00119 0.00000 0.01057 0.01071 2.19684 A22 1.18513 0.00086 0.00000 0.02090 0.02101 1.20614 A23 2.08904 -0.00051 0.00000 -0.00468 -0.00440 2.08463 A24 2.33001 -0.00220 0.00000 -0.01053 -0.01074 2.31927 A25 1.84885 0.00252 0.00000 0.01290 0.01178 1.86062 A26 1.74810 -0.00073 0.00000 -0.04317 -0.04310 1.70500 A27 1.82176 -0.00089 0.00000 0.02050 0.02010 1.84187 A28 1.54379 0.00138 0.00000 0.02663 0.02586 1.56965 A29 1.76648 -0.00058 0.00000 -0.04875 -0.04844 1.71804 A30 2.18791 -0.00046 0.00000 0.01756 0.01711 2.20502 A31 1.87231 0.00018 0.00000 -0.00328 -0.00356 1.86875 A32 2.13167 0.00025 0.00000 -0.01594 -0.01528 2.11638 A33 1.91029 0.00095 0.00000 0.00556 0.00563 1.91592 A34 1.88252 0.00201 0.00000 -0.00012 -0.00030 1.88222 A35 1.99504 -0.00412 0.00000 -0.00974 -0.00973 1.98531 A36 1.85729 -0.00088 0.00000 -0.00353 -0.00348 1.85380 A37 1.89266 0.00261 0.00000 0.01622 0.01623 1.90889 A38 1.92120 -0.00039 0.00000 -0.00816 -0.00822 1.91298 A39 1.98116 -0.00265 0.00000 -0.00847 -0.00846 1.97270 A40 1.91397 0.00134 0.00000 0.01228 0.01220 1.92617 A41 1.87847 0.00073 0.00000 -0.00476 -0.00482 1.87365 A42 1.90582 0.00149 0.00000 0.01071 0.01075 1.91657 A43 1.91846 -0.00028 0.00000 -0.00711 -0.00726 1.91120 A44 1.86214 -0.00053 0.00000 -0.00258 -0.00252 1.85963 A45 1.90289 -0.00084 0.00000 0.00226 0.00118 1.90407 A46 2.35400 0.00045 0.00000 -0.00180 -0.00129 2.35271 A47 2.02469 0.00042 0.00000 0.00020 0.00069 2.02539 A48 1.88740 -0.00027 0.00000 0.01293 0.01076 1.89816 A49 2.35476 0.00071 0.00000 -0.00101 -0.00046 2.35430 A50 2.03336 -0.00033 0.00000 -0.00629 -0.00572 2.02765 A51 1.87070 -0.00071 0.00000 0.00889 0.00668 1.87738 D1 -1.14364 -0.00284 0.00000 -0.03013 -0.03026 -1.17390 D2 -2.97665 -0.00052 0.00000 0.00562 0.00574 -2.97090 D3 0.60989 0.00156 0.00000 0.00589 0.00592 0.61581 D4 1.96383 -0.00415 0.00000 -0.10670 -0.10698 1.85686 D5 0.13083 -0.00184 0.00000 -0.07096 -0.07097 0.05986 D6 -2.56581 0.00024 0.00000 -0.07068 -0.07080 -2.63661 D7 0.02849 0.00046 0.00000 -0.00136 -0.00132 0.02717 D8 3.09865 -0.00111 0.00000 -0.06699 -0.06702 3.03163 D9 -3.07886 0.00181 0.00000 0.07532 0.07510 -3.00377 D10 -0.00870 0.00024 0.00000 0.00969 0.00939 0.00069 D11 -1.37922 -0.00110 0.00000 0.01320 0.01310 -1.36612 D12 0.82027 -0.00215 0.00000 0.02978 0.02940 0.84967 D13 2.81438 -0.00111 0.00000 0.01385 0.01391 2.82829 D14 2.82337 -0.00165 0.00000 -0.00364 -0.00394 2.81943 D15 -1.26032 -0.00270 0.00000 0.01293 0.01236 -1.24796 D16 0.73379 -0.00166 0.00000 -0.00299 -0.00314 0.73065 D17 -0.68168 0.00050 0.00000 0.00754 0.00745 -0.67423 D18 -2.81842 -0.00058 0.00000 -0.00953 -0.00964 -2.82805 D19 1.44549 -0.00105 0.00000 -0.01030 -0.01038 1.43511 D20 1.05642 0.00098 0.00000 0.02155 0.02173 1.07815 D21 -1.08032 -0.00010 0.00000 0.00448 0.00465 -1.07567 D22 -3.09960 -0.00057 0.00000 0.00371 0.00391 -3.09570 D23 2.90010 0.00170 0.00000 -0.00097 -0.00093 2.89917 D24 0.76336 0.00063 0.00000 -0.01804 -0.01802 0.74534 D25 -1.25592 0.00015 0.00000 -0.01881 -0.01876 -1.27468 D26 1.21052 0.00235 0.00000 -0.00490 -0.00456 1.20596 D27 -1.85943 0.00381 0.00000 0.06064 0.06081 -1.79862 D28 2.99540 -0.00080 0.00000 -0.02439 -0.02461 2.97078 D29 -0.07455 0.00066 0.00000 0.04115 0.04075 -0.03380 D30 -0.57996 -0.00132 0.00000 -0.00518 -0.00523 -0.58519 D31 2.63327 0.00014 0.00000 0.06036 0.06014 2.69342 D32 -1.23596 0.00356 0.00000 0.02341 0.02322 -1.21274 D33 0.96675 0.00335 0.00000 0.05284 0.05330 1.02005 D34 3.10456 0.00385 0.00000 0.03772 0.03833 -3.14029 D35 2.96350 0.00104 0.00000 0.00126 0.00078 2.96428 D36 -1.11697 0.00083 0.00000 0.03068 0.03086 -1.08611 D37 1.02084 0.00133 0.00000 0.01557 0.01589 1.03673 D38 0.88594 0.00157 0.00000 0.01381 0.01353 0.89947 D39 3.08865 0.00137 0.00000 0.04324 0.04361 3.13227 D40 -1.05672 0.00186 0.00000 0.02812 0.02864 -1.02808 D41 2.59308 -0.00017 0.00000 0.02700 0.02708 2.62015 D42 -1.67629 0.00038 0.00000 0.02568 0.02574 -1.65055 D43 0.46647 -0.00140 0.00000 0.00852 0.00855 0.47502 D44 0.87596 0.00064 0.00000 0.04643 0.04652 0.92248 D45 2.88978 0.00119 0.00000 0.04510 0.04519 2.93497 D46 -1.25064 -0.00060 0.00000 0.02795 0.02800 -1.22264 D47 -0.97330 0.00044 0.00000 0.05532 0.05520 -0.91810 D48 1.04052 0.00098 0.00000 0.05399 0.05387 1.09439 D49 -3.09990 -0.00080 0.00000 0.03684 0.03668 -3.06322 D50 0.22868 -0.00012 0.00000 -0.02244 -0.02225 0.20643 D51 -1.49039 -0.00104 0.00000 -0.07841 -0.07835 -1.56874 D52 2.09364 -0.00105 0.00000 -0.06939 -0.06927 2.02437 D53 1.95659 -0.00058 0.00000 -0.00498 -0.00501 1.95158 D54 0.23752 -0.00151 0.00000 -0.06095 -0.06111 0.17641 D55 -2.46163 -0.00152 0.00000 -0.05193 -0.05203 -2.51366 D56 0.35007 0.00086 0.00000 -0.04019 -0.04027 0.30980 D57 -1.36901 -0.00007 0.00000 -0.09616 -0.09637 -1.46538 D58 2.21503 -0.00008 0.00000 -0.08714 -0.08729 2.12773 D59 -1.77196 0.00083 0.00000 0.02435 0.02447 -1.74749 D60 2.79215 -0.00009 0.00000 -0.03162 -0.03163 2.76052 D61 0.09300 -0.00010 0.00000 -0.02260 -0.02255 0.07045 D62 -1.96096 0.00123 0.00000 -0.00655 -0.00653 -1.96749 D63 1.24623 0.00072 0.00000 -0.01996 -0.01989 1.22634 D64 2.67233 -0.00061 0.00000 -0.01265 -0.01285 2.65947 D65 -0.40367 -0.00112 0.00000 -0.02606 -0.02622 -0.42989 D66 0.07830 -0.00157 0.00000 -0.04572 -0.04570 0.03260 D67 -2.99770 -0.00208 0.00000 -0.05913 -0.05906 -3.05676 D68 -2.38460 -0.00001 0.00000 -0.01190 -0.01207 -2.39667 D69 0.82259 -0.00051 0.00000 -0.02531 -0.02543 0.79716 D70 1.66867 0.00081 0.00000 0.08553 0.08554 1.75422 D71 -1.61570 0.00182 0.00000 0.13759 0.13747 -1.47823 D72 -0.23502 0.00195 0.00000 0.08352 0.08349 -0.15152 D73 2.76379 0.00297 0.00000 0.13559 0.13542 2.89922 D74 -2.95158 0.00216 0.00000 0.08197 0.08220 -2.86938 D75 0.04723 0.00317 0.00000 0.13403 0.13413 0.18136 D76 0.15149 -0.00067 0.00000 -0.01849 -0.01836 0.13313 D77 2.29274 0.00033 0.00000 -0.00056 -0.00049 2.29225 D78 -1.95326 0.00039 0.00000 -0.00152 -0.00149 -1.95475 D79 -1.98476 -0.00104 0.00000 -0.03115 -0.03109 -2.01585 D80 0.15649 -0.00004 0.00000 -0.01322 -0.01321 0.14328 D81 2.19368 0.00002 0.00000 -0.01418 -0.01422 2.17946 D82 2.27311 -0.00125 0.00000 -0.03168 -0.03156 2.24155 D83 -1.86883 -0.00025 0.00000 -0.01375 -0.01369 -1.88251 D84 0.16837 -0.00019 0.00000 -0.01471 -0.01469 0.15367 D85 -0.22536 0.00300 0.00000 0.09826 0.09805 -0.12730 D86 2.86453 0.00341 0.00000 0.10873 0.10852 2.97304 D87 0.28212 -0.00309 0.00000 -0.11065 -0.11096 0.17116 D88 -2.74663 -0.00399 0.00000 -0.15193 -0.15212 -2.89875 Item Value Threshold Converged? Maximum Force 0.031109 0.000450 NO RMS Force 0.004058 0.000300 NO Maximum Displacement 0.246687 0.001800 NO RMS Displacement 0.044019 0.001200 NO Predicted change in Energy=-7.100292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547487 -0.470386 -0.567591 2 6 0 -1.701299 -1.210242 0.263342 3 6 0 -1.525116 1.494061 0.341599 4 6 0 -2.468316 0.920969 -0.514469 5 1 0 -3.179874 -0.968703 -1.316059 6 1 0 -3.037343 1.543855 -1.219633 7 6 0 0.115078 -0.624152 -0.756519 8 1 0 -0.145687 -1.357925 -1.524336 9 6 0 0.102899 0.779759 -0.914922 10 1 0 -0.310014 1.331670 -1.761492 11 1 0 -1.321098 2.576459 0.293434 12 1 0 -1.623924 -2.302062 0.130125 13 6 0 -1.180336 0.830581 1.631517 14 1 0 -0.115380 1.065348 1.907502 15 1 0 -1.821238 1.286738 2.435940 16 6 0 -1.376953 -0.678516 1.616340 17 1 0 -0.462192 -1.185930 2.026906 18 1 0 -2.229509 -0.953392 2.298411 19 6 0 1.203746 -0.933987 0.213373 20 6 0 1.240687 1.317916 -0.124467 21 8 0 1.790782 0.272537 0.649159 22 8 0 1.699290 -1.959634 0.650940 23 8 0 1.818468 2.390838 -0.067731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397809 0.000000 3 C 2.393934 2.711165 0.000000 4 C 1.394618 2.394862 1.396751 0.000000 5 H 1.099290 2.176932 3.398715 2.172492 0.000000 6 H 2.173083 3.401365 2.174110 1.099562 2.518445 7 C 2.673685 2.163988 2.895328 3.019920 3.359838 8 H 2.733446 2.374348 3.676732 3.407021 3.066131 9 C 2.950940 2.933179 2.177040 2.606041 3.740940 10 H 3.111124 3.535101 2.434303 2.526264 3.704892 11 H 3.395388 3.805858 1.102510 2.170130 4.314359 12 H 2.166751 1.102635 3.803292 3.393586 2.508042 13 C 2.897877 2.511626 1.490962 2.504460 3.990461 14 H 3.794694 3.224392 2.150164 3.379808 4.890791 15 H 3.554732 3.312020 2.125309 3.042600 4.583711 16 C 2.486568 1.489475 2.523293 2.879196 3.454518 17 H 3.404684 2.155490 3.339524 3.862920 4.313746 18 H 2.923759 2.118132 3.211745 3.388591 3.737355 19 C 3.859608 2.918578 3.654935 4.177877 4.642897 20 C 4.212439 3.898366 2.810322 3.750517 5.117605 21 O 4.566507 3.813412 3.547097 4.462557 5.487274 22 O 4.662380 3.503687 4.735028 5.198557 5.353248 23 O 5.243856 5.046398 3.485873 4.553747 6.150468 6 7 8 9 10 6 H 0.000000 7 C 3.853893 0.000000 8 H 4.107901 1.093601 0.000000 9 C 3.246199 1.412872 2.236711 0.000000 10 H 2.788719 2.239624 2.705027 1.091688 0.000000 11 H 2.510207 3.661818 4.490574 2.591529 2.606628 12 H 4.314010 2.574033 2.411186 3.683973 4.302160 13 C 3.476535 3.081730 3.977369 2.851951 3.538510 14 H 4.306485 3.162993 4.201271 2.845221 3.683792 15 H 3.861119 4.194356 5.048317 3.897128 4.461418 16 C 3.967187 2.803493 3.441141 3.274723 4.072954 17 H 4.962172 2.897636 3.569464 3.582962 4.551201 18 H 4.389245 3.864982 4.372568 4.332372 5.038728 19 C 5.116644 1.490599 2.240608 2.328485 3.365229 20 C 4.421762 2.331976 3.322920 1.486268 2.254931 21 O 5.330987 2.363888 3.336525 2.356390 3.368434 22 O 6.181357 2.504831 2.915102 3.536193 4.548606 23 O 5.061932 3.530740 4.475805 2.501297 2.919092 11 12 13 14 15 11 H 0.000000 12 H 4.890637 0.000000 13 C 2.204170 3.502056 0.000000 14 H 2.518418 4.095634 1.124906 0.000000 15 H 2.550265 4.270270 1.125137 1.799504 0.000000 16 C 3.513980 2.214888 1.521927 2.171958 2.175169 17 H 4.230628 2.488604 2.176783 2.280962 2.851036 18 H 4.159926 2.624330 2.174413 2.949179 2.281180 19 C 4.324867 3.142336 3.287655 2.933855 4.361417 20 C 2.884668 4.623316 3.030235 2.455933 3.991497 21 O 3.888238 4.307919 3.178676 2.417732 4.155464 22 O 5.461382 3.381161 4.127841 3.744661 5.110702 23 O 3.165718 5.823445 3.783473 3.065654 4.553556 16 17 18 19 20 16 C 0.000000 17 H 1.123754 0.000000 18 H 1.125890 1.803108 0.000000 19 C 2.948489 2.475424 4.016839 0.000000 20 C 3.724002 3.714492 4.803273 2.277404 0.000000 21 O 3.445938 3.016820 4.515049 1.410752 1.412062 22 O 3.469370 2.676547 4.377458 1.220238 3.399104 23 O 4.740015 4.730981 5.759220 3.392840 1.219922 21 22 23 21 O 0.000000 22 O 2.234046 0.000000 23 O 2.236492 4.411043 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 2.389474 0.259361 -0.810786 2 6 0 1.605930 1.215638 -0.158510 3 6 0 1.170325 -1.398786 0.411975 4 6 0 2.176588 -1.084398 -0.504272 5 1 0 3.077640 0.549124 -1.617572 6 1 0 2.693633 -1.877432 -1.063555 7 6 0 -0.243041 0.617807 -1.110745 8 1 0 0.098098 1.168224 -1.992010 9 6 0 -0.363097 -0.786107 -1.006738 10 1 0 0.007450 -1.521873 -1.723067 11 1 0 0.864272 -2.447862 0.557922 12 1 0 1.635487 2.265754 -0.493451 13 6 0 0.871756 -0.477276 1.545396 14 1 0 -0.214739 -0.558005 1.825442 15 1 0 1.454100 -0.831718 2.440482 16 6 0 1.212258 0.978005 1.258208 17 1 0 0.344379 1.634643 1.538269 18 1 0 2.077099 1.296399 1.904973 19 6 0 -1.311167 1.201597 -0.250407 20 6 0 -1.558719 -1.060801 -0.167676 21 8 0 -2.017449 0.156546 0.381461 22 8 0 -1.712548 2.331862 -0.025968 23 8 0 -2.237411 -2.046845 0.067492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331104 0.8595671 0.6636166 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 469.5640028344 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=895364. SCF Done: E(RAM1) = -0.474505340008E-01 A.U. after 16 cycles Convg = 0.2759D-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 -0.001148587 -0.001117107 0.002268814 2 6 -0.000506861 0.001168883 -0.001208403 3 6 -0.001172753 -0.000207580 -0.000687396 4 6 -0.000875268 0.000466982 0.002812221 5 1 0.001557449 0.000169647 -0.001200718 6 1 0.000910372 -0.000276405 -0.000796295 7 6 -0.001120719 -0.000133974 -0.001759398 8 1 -0.000482403 0.000422273 -0.000313116 9 6 -0.002470526 -0.000911070 0.003387545 10 1 0.002540385 -0.000215358 -0.001530720 11 1 0.000840602 -0.000289671 -0.000589338 12 1 0.001080624 0.000562370 0.000788561 13 6 0.001273221 0.000432596 -0.000786373 14 1 -0.000168781 0.000613955 0.000440763 15 1 -0.000682706 -0.000404675 -0.000367950 16 6 0.001018834 0.000305394 -0.000474666 17 1 0.000003294 -0.000159250 -0.000192488 18 1 0.000060161 0.000161023 0.000113277 19 6 0.000011698 0.000716916 -0.000568371 20 6 0.000918674 -0.002063143 -0.000974828 21 8 0.002563480 -0.000520189 -0.003275013 22 8 -0.001525153 -0.000054423 0.001790615 23 8 -0.002625035 0.001332808 0.003123275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387545 RMS 0.001296917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002018775 RMS 0.000547070 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 38 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 --- -0.08006 -0.00027 0.00212 0.00467 0.00919 Eigenvalues --- 0.01037 0.01213 0.01556 0.01785 0.02040 Eigenvalues --- 0.02261 0.02657 0.02822 0.02978 0.03118 Eigenvalues --- 0.03325 0.03411 0.03581 0.03627 0.03679 Eigenvalues --- 0.03839 0.04065 0.04116 0.04712 0.06318 Eigenvalues --- 0.06909 0.06945 0.07211 0.07455 0.08126 Eigenvalues --- 0.08825 0.09058 0.10211 0.10659 0.12199 Eigenvalues --- 0.13737 0.14388 0.15972 0.17086 0.24145 Eigenvalues --- 0.26243 0.29434 0.29585 0.30407 0.30904 Eigenvalues --- 0.31920 0.31946 0.32181 0.32290 0.32464 Eigenvalues --- 0.33147 0.35192 0.36757 0.37065 0.37454 Eigenvalues --- 0.39605 0.40959 0.46294 0.47702 0.56527 Eigenvalues --- 0.62471 1.18657 1.19491 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58630 -0.48436 -0.23743 -0.13778 0.12459 R13 D6 R7 D31 D74 1 0.12206 0.12113 0.12010 -0.11638 0.11281 RFO step: Lambda0=1.541029734D-06 Lambda=-4.99735948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05834231 RMS(Int)= 0.02377400 Iteration 2 RMS(Cart)= 0.01989455 RMS(Int)= 0.00173273 Iteration 3 RMS(Cart)= 0.00098731 RMS(Int)= 0.00141358 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00141358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64148 -0.00155 0.00000 0.01992 0.02055 2.66202 R2 2.63545 0.00004 0.00000 0.01036 0.01148 2.64692 R3 2.07736 -0.00016 0.00000 -0.00179 -0.00179 2.07557 R4 4.08934 -0.00060 0.00000 0.02339 0.02242 4.11177 R5 2.08368 -0.00007 0.00000 -0.00848 -0.00783 2.07584 R6 2.81470 -0.00012 0.00000 0.00113 0.00105 2.81575 R7 2.63948 -0.00114 0.00000 0.02219 0.02263 2.66210 R8 4.11401 -0.00052 0.00000 -0.01889 -0.01897 4.09504 R9 2.08344 -0.00010 0.00000 0.00039 0.00039 2.08384 R10 2.81751 -0.00100 0.00000 -0.01685 -0.01717 2.80034 R11 2.07787 -0.00012 0.00000 -0.00276 -0.00276 2.07511 R12 2.06661 0.00005 0.00000 0.00113 0.00113 2.06774 R13 2.66994 -0.00141 0.00000 -0.00364 -0.00466 2.66528 R14 4.86422 -0.00085 0.00000 -0.03572 -0.03543 4.82879 R15 2.81682 -0.00037 0.00000 -0.00440 -0.00408 2.81275 R16 2.06299 0.00012 0.00000 0.00406 0.00406 2.06705 R17 2.80864 -0.00033 0.00000 -0.00228 -0.00282 2.80582 R18 2.12576 0.00008 0.00000 0.00016 0.00016 2.12592 R19 2.12620 -0.00004 0.00000 0.00113 0.00113 2.12733 R20 2.87603 -0.00024 0.00000 0.00257 0.00207 2.87810 R21 2.12359 0.00000 0.00000 -0.00009 -0.00009 2.12350 R22 2.12762 -0.00002 0.00000 -0.00002 -0.00002 2.12761 R23 2.66593 -0.00047 0.00000 -0.00427 -0.00370 2.66224 R24 2.30592 0.00007 0.00000 0.00146 0.00146 2.30738 R25 2.66841 -0.00056 0.00000 -0.01029 -0.01025 2.65816 R26 2.30532 0.00007 0.00000 0.00145 0.00145 2.30677 A1 2.06128 -0.00012 0.00000 0.00446 0.00424 2.06552 A2 2.10954 0.00001 0.00000 -0.00187 -0.00180 2.10774 A3 2.10696 0.00003 0.00000 -0.00414 -0.00412 2.10283 A4 1.65551 0.00026 0.00000 -0.00917 -0.00999 1.64552 A5 2.08836 0.00018 0.00000 0.02198 0.02131 2.10967 A6 2.07471 0.00009 0.00000 -0.00557 -0.00570 2.06901 A7 1.71999 -0.00030 0.00000 -0.00908 -0.00909 1.71090 A8 2.03527 -0.00019 0.00000 0.00459 0.00427 2.03954 A9 1.58741 0.00013 0.00000 0.03718 0.03647 1.62388 A10 2.09555 0.00013 0.00000 -0.00706 -0.00625 2.08930 A11 2.09882 0.00019 0.00000 0.00645 0.00656 2.10538 A12 1.72999 -0.00019 0.00000 -0.03847 -0.03784 1.69216 A13 1.75220 -0.00033 0.00000 -0.02738 -0.02731 1.72488 A14 2.01738 -0.00016 0.00000 0.01132 0.01003 2.02741 A15 2.06125 0.00013 0.00000 -0.00941 -0.00979 2.05146 A16 2.10756 -0.00023 0.00000 -0.00556 -0.00537 2.10218 A17 2.10609 0.00000 0.00000 0.01403 0.01417 2.12026 A18 1.51980 0.00025 0.00000 0.00715 0.00680 1.52659 A19 1.89096 -0.00016 0.00000 0.00743 0.00729 1.89825 A20 1.82356 -0.00060 0.00000 -0.01823 -0.01671 1.80686 A21 2.19684 -0.00004 0.00000 -0.01871 -0.01805 2.17879 A22 1.20614 0.00031 0.00000 0.03149 0.03223 1.23837 A23 2.08463 0.00024 0.00000 0.02056 0.02202 2.10665 A24 2.31927 -0.00004 0.00000 0.01811 0.01651 2.33578 A25 1.86062 0.00006 0.00000 -0.00018 -0.00249 1.85814 A26 1.70500 -0.00062 0.00000 -0.04472 -0.04234 1.66266 A27 1.84187 0.00032 0.00000 0.00899 0.00761 1.84947 A28 1.56965 0.00027 0.00000 0.00878 0.00895 1.57860 A29 1.71804 -0.00090 0.00000 0.00837 0.01036 1.72839 A30 2.20502 -0.00010 0.00000 -0.02720 -0.02616 2.17886 A31 1.86875 0.00021 0.00000 0.00907 0.00612 1.87487 A32 2.11638 -0.00002 0.00000 0.00643 0.00776 2.12414 A33 1.91592 -0.00003 0.00000 0.00352 0.00357 1.91948 A34 1.88222 0.00001 0.00000 -0.00437 -0.00456 1.87766 A35 1.98531 -0.00019 0.00000 -0.00132 -0.00116 1.98415 A36 1.85380 0.00002 0.00000 0.00084 0.00089 1.85469 A37 1.90889 0.00030 0.00000 0.00743 0.00695 1.91584 A38 1.91298 -0.00009 0.00000 -0.00619 -0.00584 1.90714 A39 1.97270 0.00000 0.00000 0.01018 0.01035 1.98305 A40 1.92617 -0.00005 0.00000 -0.00782 -0.00801 1.91817 A41 1.87365 0.00002 0.00000 -0.00104 -0.00099 1.87267 A42 1.91657 0.00016 0.00000 0.00606 0.00572 1.92229 A43 1.91120 -0.00015 0.00000 -0.00824 -0.00796 1.90324 A44 1.85963 0.00002 0.00000 0.00001 0.00003 1.85966 A45 1.90407 0.00003 0.00000 0.00749 -0.00017 1.90391 A46 2.35271 -0.00003 0.00000 0.00095 0.00207 2.35478 A47 2.02539 0.00001 0.00000 -0.00373 -0.00264 2.02275 A48 1.89816 0.00000 0.00000 0.01030 0.00063 1.89879 A49 2.35430 0.00006 0.00000 -0.00127 -0.00021 2.35409 A50 2.02765 0.00001 0.00000 0.00063 0.00166 2.02931 A51 1.87738 -0.00007 0.00000 0.01640 0.00714 1.88452 D1 -1.17390 0.00002 0.00000 -0.00487 -0.00459 -1.17850 D2 -2.97090 0.00001 0.00000 0.03118 0.03188 -2.93902 D3 0.61581 -0.00015 0.00000 -0.02193 -0.02201 0.59380 D4 1.85686 -0.00081 0.00000 -0.02096 -0.02084 1.83602 D5 0.05986 -0.00082 0.00000 0.01509 0.01563 0.07550 D6 -2.63661 -0.00098 0.00000 -0.03802 -0.03826 -2.67487 D7 0.02717 0.00001 0.00000 0.01498 0.01510 0.04227 D8 3.03163 -0.00076 0.00000 0.00833 0.00838 3.04000 D9 -3.00377 0.00084 0.00000 0.03089 0.03115 -2.97262 D10 0.00069 0.00007 0.00000 0.02424 0.02443 0.02512 D11 -1.36612 0.00018 0.00000 0.07390 0.07327 -1.29285 D12 0.84967 0.00021 0.00000 0.05796 0.05790 0.90757 D13 2.82829 -0.00008 0.00000 0.05229 0.05023 2.87851 D14 2.81943 0.00009 0.00000 0.08337 0.08285 2.90229 D15 -1.24796 0.00011 0.00000 0.06743 0.06749 -1.18047 D16 0.73065 -0.00018 0.00000 0.06175 0.05982 0.79047 D17 -0.67423 0.00013 0.00000 0.01043 0.01019 -0.66404 D18 -2.82805 -0.00004 0.00000 0.00102 0.00127 -2.82679 D19 1.43511 -0.00004 0.00000 0.00571 0.00595 1.44106 D20 1.07815 0.00028 0.00000 -0.00705 -0.00813 1.07003 D21 -1.07567 0.00012 0.00000 -0.01646 -0.01705 -1.09272 D22 -3.09570 0.00011 0.00000 -0.01177 -0.01236 -3.10806 D23 2.89917 -0.00012 0.00000 -0.04558 -0.04599 2.85318 D24 0.74534 -0.00029 0.00000 -0.05499 -0.05492 0.69043 D25 -1.27468 -0.00029 0.00000 -0.05030 -0.05023 -1.32491 D26 1.20596 -0.00034 0.00000 -0.01916 -0.01936 1.18659 D27 -1.79862 0.00045 0.00000 -0.01091 -0.01094 -1.80957 D28 2.97078 -0.00046 0.00000 -0.04275 -0.04267 2.92811 D29 -0.03380 0.00032 0.00000 -0.03451 -0.03425 -0.06805 D30 -0.58519 -0.00007 0.00000 -0.01052 -0.01067 -0.59586 D31 2.69342 0.00072 0.00000 -0.00227 -0.00225 2.69117 D32 -1.21274 0.00035 0.00000 0.06083 0.06041 -1.15232 D33 1.02005 0.00042 0.00000 0.03702 0.03749 1.05755 D34 -3.14029 0.00036 0.00000 0.04582 0.04805 -3.09224 D35 2.96428 0.00022 0.00000 0.06512 0.06473 3.02902 D36 -1.08611 0.00028 0.00000 0.04131 0.04181 -1.04430 D37 1.03673 0.00022 0.00000 0.05011 0.05237 1.08909 D38 0.89947 0.00053 0.00000 0.07222 0.07121 0.97069 D39 3.13227 0.00059 0.00000 0.04841 0.04829 -3.10263 D40 -1.02808 0.00054 0.00000 0.05721 0.05885 -0.96923 D41 2.62015 0.00022 0.00000 0.01574 0.01546 2.63561 D42 -1.65055 0.00023 0.00000 0.01619 0.01587 -1.63468 D43 0.47502 -0.00001 0.00000 0.00432 0.00448 0.47951 D44 0.92248 0.00022 0.00000 -0.01330 -0.01265 0.90983 D45 2.93497 0.00023 0.00000 -0.01286 -0.01224 2.92272 D46 -1.22264 -0.00001 0.00000 -0.02472 -0.02363 -1.24627 D47 -0.91810 0.00067 0.00000 0.04246 0.04269 -0.87540 D48 1.09439 0.00067 0.00000 0.04290 0.04311 1.13749 D49 -3.06322 0.00044 0.00000 0.03104 0.03172 -3.03151 D50 0.20643 -0.00019 0.00000 -0.06879 -0.06882 0.13761 D51 -1.56874 -0.00076 0.00000 -0.07575 -0.07504 -1.64378 D52 2.02437 -0.00098 0.00000 -0.05273 -0.05203 1.97234 D53 1.95158 0.00000 0.00000 -0.06215 -0.06266 1.88893 D54 0.17641 -0.00058 0.00000 -0.06911 -0.06888 0.10753 D55 -2.51366 -0.00079 0.00000 -0.04609 -0.04587 -2.55953 D56 0.30980 -0.00042 0.00000 -0.10777 -0.10888 0.20091 D57 -1.46538 -0.00099 0.00000 -0.11473 -0.11511 -1.58048 D58 2.12773 -0.00121 0.00000 -0.09172 -0.09209 2.03564 D59 -1.74749 0.00055 0.00000 -0.05116 -0.05175 -1.79924 D60 2.76052 -0.00003 0.00000 -0.05812 -0.05797 2.70255 D61 0.07045 -0.00024 0.00000 -0.03510 -0.03496 0.03549 D62 -1.96749 -0.00011 0.00000 -0.11284 -0.11222 -2.07971 D63 1.22634 -0.00055 0.00000 -0.23340 -0.23316 0.99318 D64 2.65947 -0.00013 0.00000 -0.11693 -0.11689 2.54258 D65 -0.42989 -0.00057 0.00000 -0.23750 -0.23783 -0.66771 D66 0.03260 -0.00053 0.00000 -0.11269 -0.11244 -0.07984 D67 -3.05676 -0.00098 0.00000 -0.23326 -0.23337 2.99306 D68 -2.39667 -0.00014 0.00000 -0.10657 -0.10568 -2.50235 D69 0.79716 -0.00058 0.00000 -0.22714 -0.22662 0.57054 D70 1.75422 0.00100 0.00000 0.18682 0.18527 1.93949 D71 -1.47823 0.00191 0.00000 0.32894 0.32772 -1.15051 D72 -0.15152 0.00094 0.00000 0.17157 0.17139 0.01987 D73 2.89922 0.00184 0.00000 0.31369 0.31383 -3.07014 D74 -2.86938 0.00077 0.00000 0.20376 0.20414 -2.66524 D75 0.18136 0.00167 0.00000 0.34588 0.34659 0.52795 D76 0.13313 -0.00012 0.00000 0.00043 0.00060 0.13372 D77 2.29225 -0.00007 0.00000 0.00210 0.00199 2.29424 D78 -1.95475 -0.00004 0.00000 0.00083 0.00068 -1.95407 D79 -2.01585 -0.00016 0.00000 -0.00883 -0.00852 -2.02436 D80 0.14328 -0.00011 0.00000 -0.00716 -0.00713 0.13615 D81 2.17946 -0.00009 0.00000 -0.00843 -0.00844 2.17103 D82 2.24155 -0.00030 0.00000 -0.01056 -0.01021 2.23134 D83 -1.88251 -0.00025 0.00000 -0.00889 -0.00882 -1.89133 D84 0.15367 -0.00022 0.00000 -0.01016 -0.01013 0.14355 D85 -0.12730 0.00113 0.00000 0.21948 0.21994 0.09264 D86 2.97304 0.00148 0.00000 0.31476 0.31525 -2.99490 D87 0.17116 -0.00130 0.00000 -0.24126 -0.24125 -0.07009 D88 -2.89875 -0.00202 0.00000 -0.35317 -0.35369 3.03074 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.565839 0.001800 NO RMS Displacement 0.071786 0.001200 NO Predicted change in Energy=-5.374535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559889 -0.492503 -0.555948 2 6 0 -1.692027 -1.220070 0.281813 3 6 0 -1.532538 1.496428 0.315725 4 6 0 -2.499567 0.906471 -0.521718 5 1 0 -3.180524 -1.005323 -1.303065 6 1 0 -3.090583 1.506325 -1.226491 7 6 0 0.106250 -0.617756 -0.784842 8 1 0 -0.193814 -1.306059 -1.580754 9 6 0 0.117545 0.788114 -0.897292 10 1 0 -0.261697 1.349362 -1.756160 11 1 0 -1.313458 2.573220 0.223462 12 1 0 -1.566129 -2.304240 0.157703 13 6 0 -1.158681 0.861416 1.601398 14 1 0 -0.093999 1.116092 1.860615 15 1 0 -1.797733 1.321010 2.406173 16 6 0 -1.344491 -0.650177 1.613969 17 1 0 -0.421445 -1.150124 2.014914 18 1 0 -2.182643 -0.911503 2.318823 19 6 0 1.204216 -0.974625 0.154610 20 6 0 1.245434 1.290976 -0.072942 21 8 0 1.911945 0.193227 0.500939 22 8 0 1.565264 -2.001007 0.708736 23 8 0 1.663749 2.396549 0.231698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408681 0.000000 3 C 2.402314 2.721387 0.000000 4 C 1.400692 2.412459 1.408725 0.000000 5 H 1.098343 2.184852 3.405158 2.174664 0.000000 6 H 2.174069 3.415284 2.192266 1.098102 2.514424 7 C 2.678876 2.175853 2.892516 3.030311 3.349873 8 H 2.703777 2.391902 3.639060 3.366504 3.014630 9 C 2.987498 2.949176 2.167001 2.646571 3.776020 10 H 3.180356 3.577871 2.435031 2.593851 3.777485 11 H 3.399960 3.812580 1.102719 2.177200 4.315344 12 H 2.186149 1.098490 3.804101 3.411977 2.535212 13 C 2.906996 2.521576 1.481878 2.511499 4.001059 14 H 3.808933 3.240982 2.144933 3.392081 4.902644 15 H 3.555823 3.313784 2.114491 3.039237 4.591556 16 C 2.492106 1.490033 2.515693 2.884183 3.465001 17 H 3.408041 2.150095 3.335568 3.870747 4.317693 18 H 2.929537 2.117859 3.198933 3.387351 3.758011 19 C 3.860806 2.909407 3.690784 4.208795 4.620791 20 C 4.230198 3.880706 2.812544 3.791343 5.135689 21 O 4.645916 3.877375 3.687425 4.584320 5.533914 22 O 4.570766 3.376696 4.688592 5.146873 5.249880 23 O 5.177464 4.933931 3.321676 4.485663 6.115163 6 7 8 9 10 6 H 0.000000 7 C 3.863484 0.000000 8 H 4.052935 1.094202 0.000000 9 C 3.303980 1.410405 2.224776 0.000000 10 H 2.882323 2.224499 2.662074 1.093837 0.000000 11 H 2.529585 3.635185 4.422398 2.547638 2.554003 12 H 4.331323 2.555283 2.429372 3.675653 4.325879 13 C 3.484983 3.079308 3.969258 2.806702 3.509397 14 H 4.319956 3.169348 4.209490 2.785385 3.628168 15 H 3.860318 4.191246 5.036829 3.855535 4.436804 16 C 3.970837 2.803568 3.458395 3.242323 4.065510 17 H 4.968675 2.898364 3.606240 3.539523 4.527025 18 H 4.386285 3.867564 4.395204 4.303830 5.040539 19 C 5.148578 1.488441 2.252960 2.322628 3.346769 20 C 4.492004 2.334052 3.330094 1.484776 2.260106 21 O 5.452846 2.360394 3.318965 2.351343 3.340040 22 O 6.141937 2.504572 2.969693 3.529081 4.542959 23 O 5.051979 3.541919 4.521597 2.500486 2.958974 11 12 13 14 15 11 H 0.000000 12 H 4.884443 0.000000 13 C 2.202938 3.503092 0.000000 14 H 2.508101 4.094600 1.124990 0.000000 15 H 2.562573 4.272201 1.125734 1.800649 0.000000 16 C 3.510664 2.214895 1.523022 2.178135 2.172232 17 H 4.227089 2.468100 2.181928 2.294944 2.855478 18 H 4.158042 2.643907 2.169433 2.946783 2.267135 19 C 4.350934 3.072898 3.323781 2.994480 4.398997 20 C 2.877488 4.569865 2.961031 2.358666 3.925275 21 O 4.018033 4.295597 3.329599 2.593108 4.320130 22 O 5.426425 3.193934 4.050949 3.714335 5.022633 23 O 2.982456 5.703947 3.492681 2.717097 4.226936 16 17 18 19 20 16 C 0.000000 17 H 1.123708 0.000000 18 H 1.125881 1.803086 0.000000 19 C 2.954810 2.476753 4.019778 0.000000 20 C 3.649857 3.618922 4.724740 2.277372 0.000000 21 O 3.543239 3.088919 4.614193 1.408794 1.406638 22 O 3.333297 2.525295 4.222109 1.221013 3.398597 23 O 4.499191 4.484059 5.485803 3.403223 1.220691 21 22 23 21 O 0.000000 22 O 2.231149 0.000000 23 O 2.233545 4.424451 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 2.399915 0.393330 -0.736058 2 6 0 1.547682 1.273990 -0.041424 3 6 0 1.202688 -1.400936 0.321473 4 6 0 2.243255 -0.983450 -0.531423 5 1 0 3.086031 0.767398 -1.507857 6 1 0 2.822408 -1.703612 -1.124531 7 6 0 -0.238989 0.653144 -1.116918 8 1 0 0.141658 1.214548 -1.975528 9 6 0 -0.340837 -0.752181 -1.054224 10 1 0 0.036595 -1.440653 -1.815821 11 1 0 0.915208 -2.465071 0.352482 12 1 0 1.501275 2.339213 -0.305672 13 6 0 0.816970 -0.585406 1.497098 14 1 0 -0.272869 -0.738609 1.730299 15 1 0 1.387518 -0.977390 2.384849 16 6 0 1.104312 0.901054 1.331362 17 1 0 0.200714 1.504158 1.618579 18 1 0 1.926654 1.197673 2.040854 19 6 0 -1.350205 1.194037 -0.287407 20 6 0 -1.535250 -1.075164 -0.233481 21 8 0 -2.150103 0.125872 0.164133 22 8 0 -1.664578 2.303007 0.115368 23 8 0 -2.040625 -2.104899 0.184043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319357 0.8740152 0.6699749 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.3042890311 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=895364. SCF Done: E(RAM1) = -0.480813586876E-01 A.U. after 16 cycles Convg = 0.3785D-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 0.006624721 0.001107585 0.008823638 2 6 -0.002813318 0.014626116 -0.008646875 3 6 -0.006809545 -0.002223452 -0.015640103 4 6 0.009061431 -0.006998642 0.010206861 5 1 0.000826632 -0.000209962 -0.000547564 6 1 0.001517954 0.000702289 -0.000227170 7 6 -0.001393425 -0.003633182 -0.002883942 8 1 0.000440540 -0.000580257 0.001139583 9 6 -0.007182287 0.002815502 -0.001907737 10 1 0.002121654 0.000936011 0.000699811 11 1 -0.000528011 0.000138010 0.000655377 12 1 -0.000985366 -0.001236349 0.000409172 13 6 -0.000385855 -0.002856004 0.003526400 14 1 -0.000561193 0.000212678 0.001274841 15 1 -0.000226479 -0.000414164 0.000464962 16 6 -0.000528396 -0.001200438 -0.000119478 17 1 0.000141998 0.000304876 0.000403449 18 1 -0.000017597 -0.000221621 0.000262705 19 6 -0.002793627 -0.002841716 0.002723706 20 6 -0.001693634 0.002297017 0.000550405 21 8 0.001473990 -0.000392619 0.003377973 22 8 0.002078109 -0.000390814 -0.002779474 23 8 0.001631704 0.000059136 -0.001766538 ------------------------------------------------------------------- Cartesian Forces: Max 0.015640103 RMS 0.004066677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013246519 RMS 0.001903408 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 13 37 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 --- -0.08013 0.00096 0.00231 0.00775 0.00913 Eigenvalues --- 0.01038 0.01212 0.01555 0.01683 0.02045 Eigenvalues --- 0.02261 0.02653 0.02822 0.02979 0.03127 Eigenvalues --- 0.03325 0.03433 0.03581 0.03629 0.03692 Eigenvalues --- 0.03846 0.04071 0.04147 0.04717 0.06289 Eigenvalues --- 0.06904 0.06957 0.07208 0.07448 0.08130 Eigenvalues --- 0.08859 0.09073 0.10259 0.10697 0.12226 Eigenvalues --- 0.13736 0.14375 0.15973 0.17088 0.24184 Eigenvalues --- 0.26325 0.29479 0.29615 0.30457 0.30934 Eigenvalues --- 0.31919 0.31950 0.32181 0.32290 0.32469 Eigenvalues --- 0.33165 0.35309 0.36899 0.37068 0.37485 Eigenvalues --- 0.39682 0.41081 0.46449 0.47786 0.56971 Eigenvalues --- 0.62489 1.18669 1.19489 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58738 -0.48420 -0.23768 -0.13764 0.12247 R13 R7 D6 D31 D74 1 0.12191 0.12113 0.12078 -0.11715 0.11591 RFO step: Lambda0=3.378147484D-05 Lambda=-3.49833100D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04724777 RMS(Int)= 0.00125201 Iteration 2 RMS(Cart)= 0.00154470 RMS(Int)= 0.00028148 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00028147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66202 -0.01279 0.00000 -0.03612 -0.03598 2.62604 R2 2.64692 -0.00689 0.00000 -0.00987 -0.00958 2.63735 R3 2.07557 0.00000 0.00000 0.00225 0.00225 2.07782 R4 4.11177 -0.00204 0.00000 -0.01444 -0.01483 4.09693 R5 2.07584 0.00225 0.00000 0.00732 0.00754 2.08338 R6 2.81575 -0.00092 0.00000 -0.00072 -0.00074 2.81502 R7 2.66210 -0.01325 0.00000 -0.03606 -0.03592 2.62618 R8 4.09504 -0.00239 0.00000 0.01667 0.01656 4.11160 R9 2.08384 -0.00002 0.00000 -0.00055 -0.00055 2.08328 R10 2.80034 0.00465 0.00000 0.01610 0.01616 2.81650 R11 2.07511 -0.00029 0.00000 0.00309 0.00309 2.07820 R12 2.06774 -0.00058 0.00000 -0.00229 -0.00229 2.06545 R13 2.66528 0.00119 0.00000 -0.00274 -0.00306 2.66222 R14 4.82879 -0.00155 0.00000 -0.01476 -0.01460 4.81419 R15 2.81275 0.00074 0.00000 0.00050 0.00052 2.81326 R16 2.06705 -0.00080 0.00000 -0.00268 -0.00268 2.06438 R17 2.80582 0.00119 0.00000 0.00453 0.00451 2.81033 R18 2.12592 -0.00019 0.00000 -0.00135 -0.00135 2.12457 R19 2.12733 0.00029 0.00000 0.00022 0.00022 2.12755 R20 2.87810 -0.00235 0.00000 -0.00190 -0.00187 2.87622 R21 2.12350 0.00012 0.00000 -0.00043 -0.00043 2.12308 R22 2.12761 0.00023 0.00000 0.00121 0.00121 2.12882 R23 2.66224 0.00236 0.00000 0.00167 0.00168 2.66392 R24 2.30738 -0.00032 0.00000 -0.00059 -0.00059 2.30679 R25 2.65816 0.00345 0.00000 0.00620 0.00618 2.66434 R26 2.30677 0.00017 0.00000 -0.00039 -0.00039 2.30638 A1 2.06552 0.00132 0.00000 -0.00346 -0.00363 2.06189 A2 2.10774 -0.00100 0.00000 0.00182 0.00182 2.10956 A3 2.10283 -0.00035 0.00000 -0.00042 -0.00042 2.10241 A4 1.64552 -0.00196 0.00000 -0.01833 -0.01876 1.62676 A5 2.10967 0.00011 0.00000 -0.00428 -0.00438 2.10530 A6 2.06901 0.00028 0.00000 0.00841 0.00849 2.07750 A7 1.71090 0.00395 0.00000 0.03414 0.03403 1.74493 A8 2.03954 -0.00090 0.00000 -0.00854 -0.00850 2.03104 A9 1.62388 -0.00220 0.00000 -0.01134 -0.01152 1.61236 A10 2.08930 0.00181 0.00000 0.01236 0.01249 2.10179 A11 2.10538 -0.00181 0.00000 -0.00836 -0.00841 2.09697 A12 1.69216 -0.00045 0.00000 0.00919 0.00957 1.70172 A13 1.72488 0.00341 0.00000 0.00865 0.00842 1.73330 A14 2.02741 -0.00024 0.00000 -0.00608 -0.00616 2.02125 A15 2.05146 0.00295 0.00000 0.01357 0.01343 2.06489 A16 2.10218 -0.00020 0.00000 -0.00047 -0.00044 2.10174 A17 2.12026 -0.00274 0.00000 -0.01423 -0.01416 2.10610 A18 1.52659 0.00087 0.00000 0.01961 0.01962 1.54621 A19 1.89825 -0.00144 0.00000 -0.00572 -0.00640 1.89185 A20 1.80686 0.00018 0.00000 -0.04758 -0.04715 1.75970 A21 2.17879 -0.00013 0.00000 0.01512 0.01514 2.19394 A22 1.23837 0.00011 0.00000 0.02872 0.02881 1.26718 A23 2.10665 -0.00105 0.00000 -0.00699 -0.00709 2.09956 A24 2.33578 -0.00080 0.00000 0.00112 -0.00050 2.33528 A25 1.85814 0.00126 0.00000 0.00762 0.00715 1.86529 A26 1.66266 -0.00010 0.00000 -0.06188 -0.06160 1.60106 A27 1.84947 -0.00081 0.00000 0.00832 0.00712 1.85659 A28 1.57860 0.00044 0.00000 -0.00192 -0.00155 1.57706 A29 1.72839 0.00105 0.00000 0.00386 0.00431 1.73271 A30 2.17886 0.00031 0.00000 0.01882 0.01878 2.19764 A31 1.87487 -0.00021 0.00000 -0.00468 -0.00463 1.87024 A32 2.12414 -0.00044 0.00000 -0.01958 -0.01952 2.10461 A33 1.91948 0.00093 0.00000 0.00277 0.00287 1.92235 A34 1.87766 0.00100 0.00000 0.00105 0.00103 1.87869 A35 1.98415 -0.00187 0.00000 -0.00310 -0.00324 1.98091 A36 1.85469 -0.00060 0.00000 -0.00253 -0.00255 1.85214 A37 1.91584 0.00065 0.00000 0.00319 0.00306 1.91891 A38 1.90714 -0.00004 0.00000 -0.00146 -0.00125 1.90589 A39 1.98305 -0.00129 0.00000 -0.00436 -0.00466 1.97839 A40 1.91817 0.00109 0.00000 0.00922 0.00927 1.92744 A41 1.87267 0.00002 0.00000 -0.00541 -0.00529 1.86738 A42 1.92229 0.00035 0.00000 0.00100 0.00100 1.92329 A43 1.90324 0.00016 0.00000 -0.00020 -0.00005 1.90320 A44 1.85966 -0.00029 0.00000 -0.00027 -0.00030 1.85935 A45 1.90391 -0.00069 0.00000 0.00042 -0.00035 1.90356 A46 2.35478 0.00049 0.00000 -0.00045 -0.00039 2.35439 A47 2.02275 0.00024 0.00000 0.00218 0.00223 2.02498 A48 1.89879 -0.00027 0.00000 0.00380 0.00300 1.90179 A49 2.35409 0.00038 0.00000 0.00051 0.00063 2.35472 A50 2.02931 -0.00008 0.00000 -0.00281 -0.00270 2.02661 A51 1.88452 -0.00007 0.00000 -0.00017 -0.00105 1.88347 D1 -1.17850 -0.00202 0.00000 -0.01531 -0.01495 -1.19345 D2 -2.93902 -0.00020 0.00000 0.00070 0.00090 -2.93812 D3 0.59380 0.00147 0.00000 0.01520 0.01518 0.60897 D4 1.83602 -0.00220 0.00000 -0.03368 -0.03348 1.80254 D5 0.07550 -0.00038 0.00000 -0.01767 -0.01763 0.05786 D6 -2.67487 0.00129 0.00000 -0.00317 -0.00335 -2.67823 D7 0.04227 0.00007 0.00000 -0.02228 -0.02231 0.01995 D8 3.04000 -0.00015 0.00000 -0.03214 -0.03230 3.00770 D9 -2.97262 0.00030 0.00000 -0.00413 -0.00403 -2.97665 D10 0.02512 0.00008 0.00000 -0.01399 -0.01402 0.01110 D11 -1.29285 -0.00046 0.00000 0.04520 0.04491 -1.24794 D12 0.90757 -0.00053 0.00000 0.06794 0.06759 0.97516 D13 2.87851 0.00039 0.00000 0.05186 0.05185 2.93036 D14 2.90229 -0.00100 0.00000 0.03466 0.03466 2.93695 D15 -1.18047 -0.00108 0.00000 0.05741 0.05734 -1.12314 D16 0.79047 -0.00015 0.00000 0.04132 0.04159 0.83206 D17 -0.66404 0.00013 0.00000 0.01821 0.01816 -0.64588 D18 -2.82679 -0.00023 0.00000 0.01298 0.01312 -2.81367 D19 1.44106 -0.00046 0.00000 0.01151 0.01161 1.45268 D20 1.07003 0.00018 0.00000 0.01849 0.01821 1.08824 D21 -1.09272 -0.00018 0.00000 0.01326 0.01317 -1.07955 D22 -3.10806 -0.00041 0.00000 0.01179 0.01167 -3.09639 D23 2.85318 0.00152 0.00000 0.03137 0.03113 2.88430 D24 0.69043 0.00117 0.00000 0.02615 0.02609 0.71651 D25 -1.32491 0.00093 0.00000 0.02467 0.02458 -1.30033 D26 1.18659 0.00192 0.00000 0.00988 0.00956 1.19615 D27 -1.80957 0.00191 0.00000 0.01862 0.01837 -1.79120 D28 2.92811 0.00038 0.00000 0.01576 0.01572 2.94383 D29 -0.06805 0.00037 0.00000 0.02450 0.02452 -0.04352 D30 -0.59586 -0.00040 0.00000 0.00823 0.00819 -0.58767 D31 2.69117 -0.00041 0.00000 0.01696 0.01700 2.70817 D32 -1.15232 0.00172 0.00000 0.06137 0.06157 -1.09076 D33 1.05755 0.00203 0.00000 0.08254 0.08265 1.14019 D34 -3.09224 0.00179 0.00000 0.06265 0.06292 -3.02932 D35 3.02902 0.00032 0.00000 0.04955 0.04965 3.07866 D36 -1.04430 0.00063 0.00000 0.07072 0.07073 -0.97357 D37 1.08909 0.00038 0.00000 0.05083 0.05100 1.14010 D38 0.97069 -0.00007 0.00000 0.05173 0.05175 1.02244 D39 -3.10263 0.00024 0.00000 0.07290 0.07283 -3.02980 D40 -0.96923 -0.00001 0.00000 0.05301 0.05311 -0.91613 D41 2.63561 -0.00019 0.00000 0.02241 0.02230 2.65791 D42 -1.63468 0.00013 0.00000 0.02144 0.02135 -1.61333 D43 0.47951 -0.00040 0.00000 0.01836 0.01844 0.49795 D44 0.90983 0.00076 0.00000 0.03259 0.03287 0.94270 D45 2.92272 0.00108 0.00000 0.03162 0.03192 2.95464 D46 -1.24627 0.00055 0.00000 0.02854 0.02901 -1.21726 D47 -0.87540 -0.00050 0.00000 0.01904 0.01908 -0.85632 D48 1.13749 -0.00017 0.00000 0.01807 0.01813 1.15562 D49 -3.03151 -0.00070 0.00000 0.01499 0.01522 -3.01628 D50 0.13761 -0.00040 0.00000 -0.06999 -0.06994 0.06767 D51 -1.64378 -0.00048 0.00000 -0.08223 -0.08206 -1.72584 D52 1.97234 0.00037 0.00000 -0.06412 -0.06405 1.90830 D53 1.88893 -0.00043 0.00000 -0.04162 -0.04185 1.84707 D54 0.10753 -0.00051 0.00000 -0.05386 -0.05397 0.05356 D55 -2.55953 0.00033 0.00000 -0.03575 -0.03596 -2.59549 D56 0.20091 0.00017 0.00000 -0.10454 -0.10470 0.09621 D57 -1.58048 0.00009 0.00000 -0.11679 -0.11682 -1.69731 D58 2.03564 0.00093 0.00000 -0.09868 -0.09881 1.93683 D59 -1.79924 -0.00056 0.00000 -0.01651 -0.01662 -1.81587 D60 2.70255 -0.00064 0.00000 -0.02875 -0.02874 2.67380 D61 0.03549 0.00020 0.00000 -0.01064 -0.01073 0.02476 D62 -2.07971 0.00102 0.00000 0.07547 0.07587 -2.00384 D63 0.99318 0.00186 0.00000 0.11770 0.11811 1.11129 D64 2.54258 0.00018 0.00000 0.08340 0.08317 2.62575 D65 -0.66771 0.00102 0.00000 0.12563 0.12540 -0.54232 D66 -0.07984 0.00000 0.00000 0.05143 0.05148 -0.02836 D67 2.99306 0.00084 0.00000 0.09366 0.09371 3.08677 D68 -2.50235 0.00037 0.00000 0.08079 0.08075 -2.42161 D69 0.57054 0.00121 0.00000 0.12302 0.12298 0.69352 D70 1.93949 -0.00083 0.00000 -0.02425 -0.02525 1.91424 D71 -1.15051 -0.00160 0.00000 -0.06314 -0.06386 -1.21438 D72 0.01987 -0.00031 0.00000 -0.03347 -0.03335 -0.01348 D73 -3.07014 -0.00107 0.00000 -0.07236 -0.07196 3.14109 D74 -2.66524 0.00026 0.00000 -0.02853 -0.02881 -2.69405 D75 0.52795 -0.00050 0.00000 -0.06742 -0.06743 0.46052 D76 0.13372 -0.00062 0.00000 -0.03513 -0.03504 0.09868 D77 2.29424 0.00013 0.00000 -0.02544 -0.02550 2.26873 D78 -1.95407 0.00008 0.00000 -0.02531 -0.02533 -1.97940 D79 -2.02436 -0.00099 0.00000 -0.03895 -0.03879 -2.06315 D80 0.13615 -0.00023 0.00000 -0.02926 -0.02926 0.10689 D81 2.17103 -0.00029 0.00000 -0.02914 -0.02908 2.14194 D82 2.23134 -0.00061 0.00000 -0.03687 -0.03674 2.19460 D83 -1.89133 0.00015 0.00000 -0.02718 -0.02720 -1.91853 D84 0.14355 0.00009 0.00000 -0.02706 -0.02703 0.11652 D85 0.09264 -0.00025 0.00000 -0.07308 -0.07276 0.01987 D86 -2.99490 -0.00093 0.00000 -0.10620 -0.10596 -3.10085 D87 -0.07009 0.00032 0.00000 0.06585 0.06570 -0.00439 D88 3.03074 0.00094 0.00000 0.09664 0.09622 3.12697 Item Value Threshold Converged? Maximum Force 0.013247 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.273208 0.001800 NO RMS Displacement 0.047263 0.001200 NO Predicted change in Energy=-2.200642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531800 -0.511250 -0.532169 2 6 0 -1.662603 -1.202063 0.303522 3 6 0 -1.555343 1.505948 0.302158 4 6 0 -2.484373 0.883539 -0.522960 5 1 0 -3.139170 -1.043385 -1.278430 6 1 0 -3.062426 1.465215 -1.255716 7 6 0 0.089783 -0.607688 -0.826127 8 1 0 -0.231133 -1.279836 -1.626037 9 6 0 0.117600 0.799089 -0.895993 10 1 0 -0.221048 1.405629 -1.739089 11 1 0 -1.356551 2.585849 0.203989 12 1 0 -1.526561 -2.290812 0.195916 13 6 0 -1.189304 0.895159 1.611482 14 1 0 -0.143669 1.192285 1.898471 15 1 0 -1.866082 1.337054 2.395215 16 6 0 -1.322458 -0.620894 1.632274 17 1 0 -0.383263 -1.087247 2.035562 18 1 0 -2.151652 -0.907421 2.338950 19 6 0 1.175587 -1.015533 0.107128 20 6 0 1.239978 1.258954 -0.035504 21 8 0 1.857728 0.135481 0.551043 22 8 0 1.564853 -2.078407 0.564161 23 8 0 1.707091 2.346137 0.263520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389643 0.000000 3 C 2.391371 2.710134 0.000000 4 C 1.395625 2.389166 1.389716 0.000000 5 H 1.099532 2.169793 3.392029 2.170836 0.000000 6 H 2.170599 3.391917 2.167932 1.099738 2.509877 7 C 2.639774 2.168004 2.906358 2.990308 3.289460 8 H 2.660891 2.403820 3.637589 3.312712 2.938268 9 C 2.978032 2.934718 2.175765 2.629934 3.761319 10 H 3.235839 3.612533 2.440716 2.621867 3.837357 11 H 3.393400 3.801559 1.102426 2.167556 4.306581 12 H 2.169667 1.102479 3.798355 3.392741 2.516004 13 C 2.894049 2.516567 1.490428 2.496634 3.988924 14 H 3.809620 3.253294 2.153931 3.381944 4.905501 15 H 3.525476 3.296012 2.122727 3.017235 4.558827 16 C 2.481803 1.489643 2.519306 2.873744 3.457042 17 H 3.397239 2.156353 3.332135 3.852882 4.310394 18 H 2.923146 2.113989 3.213791 3.392458 3.752214 19 C 3.795750 2.851085 3.722079 4.171186 4.531851 20 C 4.196022 3.820538 2.826453 3.774830 5.101231 21 O 4.567227 3.773992 3.686349 4.535076 5.450292 22 O 4.521116 3.354457 4.759398 5.133341 5.156961 23 O 5.173584 4.893481 3.369107 4.508449 6.111686 6 7 8 9 10 6 H 0.000000 7 C 3.797090 0.000000 8 H 3.960892 1.092990 0.000000 9 C 3.268897 1.408785 2.230809 0.000000 10 H 2.882816 2.232388 2.687862 1.092420 0.000000 11 H 2.509297 3.653997 4.422565 2.564292 2.541228 12 H 4.309740 2.547557 2.453512 3.666472 4.371760 13 C 3.471941 3.136326 4.016245 2.829250 3.524829 14 H 4.306103 3.273810 4.305948 2.834060 3.644632 15 H 3.844081 4.240809 5.068692 3.880264 4.450090 16 C 3.964824 2.835195 3.498826 3.237631 4.084848 17 H 4.952322 2.939900 3.669815 3.521810 4.526448 18 H 4.402333 3.889933 4.421335 4.304246 5.070289 19 C 5.096293 1.488715 2.247794 2.327754 3.349795 20 C 4.476845 2.330747 3.337576 1.487161 2.249069 21 O 5.407447 2.361043 3.332587 2.358460 3.343544 22 O 6.105811 2.504346 2.942830 3.536464 4.542346 23 O 5.082557 3.539505 4.524911 2.502860 2.934743 11 12 13 14 15 11 H 0.000000 12 H 4.879630 0.000000 13 C 2.206228 3.502567 0.000000 14 H 2.506865 4.116193 1.124276 0.000000 15 H 2.573049 4.256007 1.125849 1.798448 0.000000 16 C 3.510607 2.212105 1.522031 2.178995 2.170522 17 H 4.218244 2.477902 2.181623 2.296185 2.864496 18 H 4.170513 2.626233 2.169013 2.938500 2.263269 19 C 4.403527 2.989285 3.392128 3.134295 4.474567 20 C 2.925742 4.506454 2.957417 2.378904 3.944882 21 O 4.056641 4.179285 3.314519 2.634006 4.325679 22 O 5.515398 3.120507 4.186210 3.923883 5.175852 23 O 3.073582 5.653527 3.508766 2.725757 4.281347 16 17 18 19 20 16 C 0.000000 17 H 1.123483 0.000000 18 H 1.126522 1.803214 0.000000 19 C 2.953310 2.480729 4.007897 0.000000 20 C 3.589065 3.525462 4.672725 2.279863 0.000000 21 O 3.443071 2.953116 4.512136 1.409684 1.409909 22 O 3.406138 2.634877 4.281763 1.220701 3.406335 23 O 4.455887 4.392930 5.457375 3.407019 1.220483 21 22 23 21 O 0.000000 22 O 2.233214 0.000000 23 O 2.234360 4.437027 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 2.346151 0.515580 -0.716050 2 6 0 1.471231 1.297119 0.028810 3 6 0 1.273334 -1.397818 0.236119 4 6 0 2.251676 -0.871924 -0.599100 5 1 0 2.997368 0.967661 -1.477962 6 1 0 2.835775 -1.527608 -1.261165 7 6 0 -0.258509 0.668418 -1.117042 8 1 0 0.113216 1.264484 -1.954391 9 6 0 -0.330967 -0.737938 -1.077170 10 1 0 0.017134 -1.419872 -1.856384 11 1 0 1.042083 -2.475520 0.215553 12 1 0 1.375720 2.377466 -0.169152 13 6 0 0.881315 -0.673622 1.478391 14 1 0 -0.183305 -0.914781 1.747509 15 1 0 1.514383 -1.072090 2.319810 16 6 0 1.064406 0.834473 1.385087 17 1 0 0.127534 1.360022 1.714153 18 1 0 1.876894 1.150955 2.098356 19 6 0 -1.362760 1.182432 -0.261069 20 6 0 -1.498240 -1.093146 -0.226905 21 8 0 -2.098581 0.091906 0.245416 22 8 0 -1.732285 2.289786 0.095763 23 8 0 -2.011962 -2.138212 0.138477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232917 0.8799506 0.6747357 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5905877968 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=895364. SCF Done: E(RAM1) = -0.499569193598E-01 A.U. after 15 cycles Convg = 0.5605D-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 -0.004424344 -0.000324166 -0.002721933 2 6 0.003084043 -0.002498543 0.002817390 3 6 0.002944688 0.002514252 0.002773468 4 6 -0.003847416 0.001039873 -0.001896382 5 1 0.000530683 0.000136873 -0.000760677 6 1 0.000408827 -0.000159176 -0.000654471 7 6 0.001655634 -0.000909739 -0.001887176 8 1 -0.000223761 -0.000214516 0.000170589 9 6 -0.000146101 0.000134862 -0.000878458 10 1 0.000026946 0.000271813 0.000181000 11 1 0.000089202 0.000107879 0.000224641 12 1 -0.000381882 0.000129147 0.000871097 13 6 0.000172847 0.000159868 0.000041984 14 1 -0.000202451 0.000175234 0.000419223 15 1 -0.000287898 -0.000079129 -0.000274607 16 6 0.000377686 -0.000177054 0.000349966 17 1 0.000259977 0.000203706 -0.000380955 18 1 0.000350411 -0.000231731 0.000270302 19 6 -0.000905197 -0.000344692 0.001822449 20 6 -0.000391991 0.000049942 0.001093525 21 8 -0.000217905 0.000054292 0.000190162 22 8 0.000743644 0.000063759 -0.001190681 23 8 0.000384358 -0.000102753 -0.000580455 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424344 RMS 0.001279992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005205286 RMS 0.000632295 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 12 19 20 23 24 36 37 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 --- -0.08020 0.00079 0.00392 0.00716 0.00918 Eigenvalues --- 0.01039 0.01199 0.01545 0.01782 0.02042 Eigenvalues --- 0.02260 0.02640 0.02829 0.02989 0.03133 Eigenvalues --- 0.03331 0.03442 0.03588 0.03633 0.03681 Eigenvalues --- 0.03848 0.04060 0.04146 0.04689 0.06298 Eigenvalues --- 0.06918 0.06980 0.07213 0.07455 0.08147 Eigenvalues --- 0.08904 0.09087 0.10247 0.10737 0.12245 Eigenvalues --- 0.13825 0.14394 0.15963 0.17125 0.24249 Eigenvalues --- 0.26367 0.29504 0.29646 0.30517 0.30946 Eigenvalues --- 0.31921 0.31955 0.32182 0.32290 0.32477 Eigenvalues --- 0.33170 0.35358 0.36982 0.37077 0.37541 Eigenvalues --- 0.39753 0.41114 0.46648 0.47902 0.57309 Eigenvalues --- 0.62636 1.18672 1.19490 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 D55 1 -0.58703 -0.48581 -0.23881 -0.13906 0.12298 R7 R13 D6 D74 D31 1 0.12210 0.12135 0.11742 0.11554 -0.11292 RFO step: Lambda0=1.340760231D-08 Lambda=-9.35004020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05879690 RMS(Int)= 0.00145000 Iteration 2 RMS(Cart)= 0.00185579 RMS(Int)= 0.00041836 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00041836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62604 0.00521 0.00000 0.01393 0.01422 2.64026 R2 2.63735 0.00194 0.00000 0.00264 0.00321 2.64056 R3 2.07782 0.00016 0.00000 -0.00033 -0.00033 2.07748 R4 4.09693 0.00044 0.00000 -0.00177 -0.00274 4.09419 R5 2.08338 -0.00026 0.00000 -0.00122 -0.00067 2.08271 R6 2.81502 0.00070 0.00000 0.00260 0.00252 2.81754 R7 2.62618 0.00448 0.00000 0.01477 0.01502 2.64120 R8 4.11160 0.00076 0.00000 -0.00144 -0.00129 4.11031 R9 2.08328 0.00010 0.00000 -0.00038 -0.00038 2.08290 R10 2.81650 0.00037 0.00000 -0.00698 -0.00699 2.80951 R11 2.07820 0.00014 0.00000 -0.00063 -0.00063 2.07757 R12 2.06545 0.00007 0.00000 -0.00035 -0.00035 2.06510 R13 2.66222 0.00131 0.00000 0.00287 0.00241 2.66463 R14 4.81419 0.00032 0.00000 0.01245 0.01269 4.82688 R15 2.81326 0.00027 0.00000 -0.00085 -0.00081 2.81245 R16 2.06438 0.00000 0.00000 0.00069 0.00069 2.06507 R17 2.81033 0.00034 0.00000 0.00083 0.00078 2.81111 R18 2.12457 -0.00003 0.00000 -0.00013 -0.00013 2.12444 R19 2.12755 -0.00005 0.00000 0.00066 0.00066 2.12821 R20 2.87622 0.00087 0.00000 0.00132 0.00120 2.87742 R21 2.12308 0.00000 0.00000 0.00067 0.00067 2.12374 R22 2.12882 -0.00003 0.00000 -0.00052 -0.00052 2.12830 R23 2.66392 -0.00008 0.00000 -0.00120 -0.00116 2.66275 R24 2.30679 -0.00026 0.00000 -0.00026 -0.00026 2.30653 R25 2.66434 -0.00002 0.00000 -0.00029 -0.00031 2.66403 R26 2.30638 -0.00009 0.00000 0.00016 0.00016 2.30654 A1 2.06189 -0.00079 0.00000 -0.00139 -0.00174 2.06015 A2 2.10956 0.00052 0.00000 -0.00199 -0.00194 2.10763 A3 2.10241 0.00021 0.00000 0.00015 0.00014 2.10255 A4 1.62676 0.00031 0.00000 -0.00918 -0.00969 1.61707 A5 2.10530 -0.00003 0.00000 0.00093 0.00135 2.10665 A6 2.07750 0.00019 0.00000 0.00780 0.00770 2.08519 A7 1.74493 -0.00042 0.00000 0.00524 0.00500 1.74993 A8 2.03104 -0.00013 0.00000 -0.01023 -0.01042 2.02062 A9 1.61236 0.00006 0.00000 0.01060 0.01039 1.62276 A10 2.10179 -0.00026 0.00000 -0.00522 -0.00499 2.09680 A11 2.09697 0.00029 0.00000 -0.00128 -0.00153 2.09543 A12 1.70172 0.00034 0.00000 -0.00126 -0.00080 1.70093 A13 1.73330 -0.00050 0.00000 -0.00002 -0.00037 1.73293 A14 2.02125 0.00000 0.00000 0.00280 0.00283 2.02408 A15 2.06489 -0.00051 0.00000 -0.00483 -0.00519 2.05970 A16 2.10174 0.00005 0.00000 0.00126 0.00135 2.10309 A17 2.10610 0.00041 0.00000 0.00119 0.00129 2.10739 A18 1.54621 -0.00002 0.00000 0.02499 0.02535 1.57155 A19 1.89185 -0.00005 0.00000 -0.01396 -0.01480 1.87705 A20 1.75970 -0.00005 0.00000 -0.03237 -0.03223 1.72748 A21 2.19394 0.00025 0.00000 0.00154 0.00179 2.19573 A22 1.26718 0.00013 0.00000 0.04827 0.04893 1.31611 A23 2.09956 -0.00017 0.00000 0.00546 0.00550 2.10506 A24 2.33528 -0.00013 0.00000 -0.01386 -0.01632 2.31896 A25 1.86529 -0.00003 0.00000 0.00208 0.00170 1.86699 A26 1.60106 -0.00020 0.00000 -0.05298 -0.05282 1.54823 A27 1.85659 0.00052 0.00000 0.01803 0.01625 1.87284 A28 1.57706 -0.00032 0.00000 -0.01608 -0.01522 1.56184 A29 1.73271 -0.00010 0.00000 0.01044 0.01104 1.74375 A30 2.19764 0.00040 0.00000 -0.00164 -0.00163 2.19600 A31 1.87024 -0.00046 0.00000 -0.00307 -0.00282 1.86742 A32 2.10461 0.00002 0.00000 -0.00024 -0.00044 2.10418 A33 1.92235 -0.00009 0.00000 0.00173 0.00196 1.92431 A34 1.87869 -0.00023 0.00000 -0.00302 -0.00276 1.87594 A35 1.98091 0.00050 0.00000 -0.00137 -0.00217 1.97874 A36 1.85214 0.00005 0.00000 0.00118 0.00106 1.85320 A37 1.91891 -0.00032 0.00000 0.00208 0.00214 1.92105 A38 1.90589 0.00007 0.00000 -0.00057 -0.00016 1.90574 A39 1.97839 0.00037 0.00000 0.00590 0.00499 1.98338 A40 1.92744 -0.00012 0.00000 -0.00449 -0.00414 1.92330 A41 1.86738 -0.00007 0.00000 0.00297 0.00317 1.87054 A42 1.92329 -0.00023 0.00000 -0.00297 -0.00293 1.92036 A43 1.90320 0.00000 0.00000 0.00140 0.00187 1.90507 A44 1.85935 0.00005 0.00000 -0.00309 -0.00322 1.85613 A45 1.90356 0.00004 0.00000 0.00000 -0.00023 1.90333 A46 2.35439 -0.00008 0.00000 -0.00169 -0.00175 2.35264 A47 2.02498 0.00004 0.00000 0.00229 0.00223 2.02721 A48 1.90179 0.00027 0.00000 0.00180 0.00151 1.90330 A49 2.35472 -0.00016 0.00000 -0.00100 -0.00092 2.35380 A50 2.02661 -0.00010 0.00000 -0.00062 -0.00053 2.02608 A51 1.88347 0.00017 0.00000 0.00029 0.00006 1.88352 D1 -1.19345 0.00008 0.00000 -0.00844 -0.00778 -1.20123 D2 -2.93812 -0.00014 0.00000 -0.01277 -0.01244 -2.95056 D3 0.60897 -0.00019 0.00000 -0.00626 -0.00625 0.60273 D4 1.80254 -0.00031 0.00000 -0.03348 -0.03304 1.76950 D5 0.05786 -0.00053 0.00000 -0.03781 -0.03770 0.02016 D6 -2.67823 -0.00059 0.00000 -0.03130 -0.03150 -2.70973 D7 0.01995 -0.00009 0.00000 -0.01776 -0.01774 0.00221 D8 3.00770 -0.00041 0.00000 -0.03506 -0.03521 2.97249 D9 -2.97665 0.00028 0.00000 0.00736 0.00762 -2.96903 D10 0.01110 -0.00004 0.00000 -0.00994 -0.00985 0.00124 D11 -1.24794 0.00025 0.00000 0.06812 0.06782 -1.18012 D12 0.97516 0.00050 0.00000 0.07665 0.07642 1.05158 D13 2.93036 0.00043 0.00000 0.06008 0.06015 2.99051 D14 2.93695 0.00005 0.00000 0.06139 0.06138 2.99832 D15 -1.12314 0.00030 0.00000 0.06992 0.06998 -1.05316 D16 0.83206 0.00023 0.00000 0.05335 0.05371 0.88577 D17 -0.64588 -0.00003 0.00000 0.05442 0.05442 -0.59146 D18 -2.81367 0.00010 0.00000 0.05743 0.05779 -2.75588 D19 1.45268 0.00014 0.00000 0.06175 0.06199 1.51466 D20 1.08824 0.00013 0.00000 0.04883 0.04808 1.13632 D21 -1.07955 0.00026 0.00000 0.05184 0.05145 -1.02810 D22 -3.09639 0.00031 0.00000 0.05616 0.05564 -3.04075 D23 2.88430 -0.00010 0.00000 0.05834 0.05788 2.94219 D24 0.71651 0.00003 0.00000 0.06134 0.06126 0.77777 D25 -1.30033 0.00007 0.00000 0.06566 0.06545 -1.23488 D26 1.19615 -0.00034 0.00000 -0.00451 -0.00503 1.19113 D27 -1.79120 0.00001 0.00000 0.01283 0.01249 -1.77871 D28 2.94383 0.00005 0.00000 -0.00034 -0.00047 2.94336 D29 -0.04352 0.00041 0.00000 0.01700 0.01705 -0.02647 D30 -0.58767 0.00015 0.00000 -0.01066 -0.01060 -0.59827 D31 2.70817 0.00051 0.00000 0.00668 0.00692 2.71509 D32 -1.09076 -0.00065 0.00000 0.06708 0.06760 -1.02316 D33 1.14019 -0.00022 0.00000 0.06352 0.06383 1.20402 D34 -3.02932 -0.00027 0.00000 0.06125 0.06149 -2.96783 D35 3.07866 -0.00044 0.00000 0.07065 0.07090 -3.13362 D36 -0.97357 0.00000 0.00000 0.06709 0.06713 -0.90645 D37 1.14010 -0.00005 0.00000 0.06482 0.06480 1.20489 D38 1.02244 -0.00041 0.00000 0.06806 0.06825 1.09069 D39 -3.02980 0.00002 0.00000 0.06450 0.06448 -2.96532 D40 -0.91613 -0.00003 0.00000 0.06223 0.06215 -0.85398 D41 2.65791 0.00019 0.00000 0.06387 0.06364 2.72155 D42 -1.61333 0.00007 0.00000 0.06450 0.06439 -1.54894 D43 0.49795 0.00032 0.00000 0.06081 0.06092 0.55887 D44 0.94270 0.00035 0.00000 0.05166 0.05196 0.99466 D45 2.95464 0.00023 0.00000 0.05229 0.05271 3.00735 D46 -1.21726 0.00048 0.00000 0.04860 0.04923 -1.16803 D47 -0.85632 0.00023 0.00000 0.05233 0.05228 -0.80404 D48 1.15562 0.00011 0.00000 0.05296 0.05303 1.20865 D49 -3.01628 0.00035 0.00000 0.04927 0.04955 -2.96673 D50 0.06767 0.00006 0.00000 -0.08314 -0.08339 -0.01571 D51 -1.72584 -0.00012 0.00000 -0.07575 -0.07565 -1.80149 D52 1.90830 -0.00002 0.00000 -0.06543 -0.06555 1.84275 D53 1.84707 0.00011 0.00000 -0.06048 -0.06085 1.78622 D54 0.05356 -0.00008 0.00000 -0.05309 -0.05312 0.00044 D55 -2.59549 0.00003 0.00000 -0.04277 -0.04302 -2.63851 D56 0.09621 -0.00026 0.00000 -0.12952 -0.12904 -0.03283 D57 -1.69731 -0.00045 0.00000 -0.12213 -0.12130 -1.81860 D58 1.93683 -0.00034 0.00000 -0.11181 -0.11120 1.82563 D59 -1.81587 0.00015 0.00000 -0.04132 -0.04154 -1.85741 D60 2.67380 -0.00003 0.00000 -0.03393 -0.03381 2.64000 D61 0.02476 0.00008 0.00000 -0.02361 -0.02371 0.00105 D62 -2.00384 0.00003 0.00000 0.06725 0.06771 -1.93613 D63 1.11129 0.00046 0.00000 0.09792 0.09819 1.20948 D64 2.62575 0.00013 0.00000 0.05587 0.05602 2.68176 D65 -0.54232 0.00056 0.00000 0.08654 0.08650 -0.45581 D66 -0.02836 -0.00006 0.00000 0.03929 0.03917 0.01081 D67 3.08677 0.00037 0.00000 0.06996 0.06965 -3.12677 D68 -2.42161 0.00019 0.00000 0.07923 0.07981 -2.34179 D69 0.69352 0.00062 0.00000 0.10989 0.11030 0.80382 D70 1.91424 0.00032 0.00000 0.02338 0.02209 1.93633 D71 -1.21438 -0.00002 0.00000 0.00530 0.00419 -1.21018 D72 -0.01348 -0.00007 0.00000 0.00061 0.00091 -0.01257 D73 3.14109 -0.00042 0.00000 -0.01747 -0.01699 3.12410 D74 -2.69405 -0.00012 0.00000 0.01068 0.01072 -2.68333 D75 0.46052 -0.00046 0.00000 -0.00740 -0.00718 0.45334 D76 0.09868 -0.00013 0.00000 -0.07620 -0.07626 0.02242 D77 2.26873 -0.00020 0.00000 -0.08004 -0.08030 2.18843 D78 -1.97940 -0.00027 0.00000 -0.08465 -0.08477 -2.06417 D79 -2.06315 -0.00012 0.00000 -0.07907 -0.07889 -2.14204 D80 0.10689 -0.00020 0.00000 -0.08291 -0.08293 0.02397 D81 2.14194 -0.00027 0.00000 -0.08751 -0.08739 2.05455 D82 2.19460 -0.00004 0.00000 -0.08134 -0.08129 2.11331 D83 -1.91853 -0.00011 0.00000 -0.08518 -0.08533 -2.00386 D84 0.11652 -0.00018 0.00000 -0.08979 -0.08979 0.02673 D85 0.01987 0.00002 0.00000 -0.03890 -0.03855 -0.01867 D86 -3.10085 -0.00032 0.00000 -0.06302 -0.06259 3.11974 D87 -0.00439 0.00004 0.00000 0.02412 0.02372 0.01933 D88 3.12697 0.00031 0.00000 0.03837 0.03784 -3.11838 Item Value Threshold Converged? Maximum Force 0.005205 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.278327 0.001800 NO RMS Displacement 0.058710 0.001200 NO Predicted change in Energy=-6.198327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531409 -0.526308 -0.517830 2 6 0 -1.639314 -1.190513 0.327792 3 6 0 -1.574388 1.518840 0.283369 4 6 0 -2.499168 0.870467 -0.539949 5 1 0 -3.122554 -1.082048 -1.259641 6 1 0 -3.065351 1.429698 -1.298490 7 6 0 0.077052 -0.605765 -0.858005 8 1 0 -0.270981 -1.240805 -1.676430 9 6 0 0.125055 0.803426 -0.870341 10 1 0 -0.179733 1.446517 -1.699632 11 1 0 -1.385982 2.597968 0.161379 12 1 0 -1.498920 -2.281085 0.252815 13 6 0 -1.224573 0.942561 1.608469 14 1 0 -0.209004 1.299710 1.932352 15 1 0 -1.956055 1.353322 2.359823 16 6 0 -1.277472 -0.578887 1.638516 17 1 0 -0.296965 -0.991017 2.001506 18 1 0 -2.054875 -0.906921 2.384487 19 6 0 1.158094 -1.069281 0.053858 20 6 0 1.235972 1.208567 0.032216 21 8 0 1.825650 0.052868 0.583598 22 8 0 1.568154 -2.160081 0.416877 23 8 0 1.721949 2.274570 0.374628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397168 0.000000 3 C 2.395921 2.710494 0.000000 4 C 1.397322 2.395822 1.397662 0.000000 5 H 1.099355 2.175249 3.397398 2.172298 0.000000 6 H 2.172667 3.397628 2.175590 1.099402 2.512698 7 C 2.631749 2.166554 2.923001 2.986190 3.259699 8 H 2.638635 2.427297 3.627027 3.273206 2.886240 9 C 2.991531 2.919643 2.175080 2.645790 3.775385 10 H 3.289236 3.632458 2.425405 2.656403 3.904795 11 H 3.396238 3.800587 1.102224 2.171476 4.310162 12 H 2.176963 1.102125 3.800797 3.400184 2.522181 13 C 2.895953 2.522329 1.486727 2.499098 3.990918 14 H 3.838138 3.289622 2.152078 3.397261 4.934609 15 H 3.484958 3.271173 2.117717 2.989448 4.515780 16 C 2.494985 1.490977 2.514963 2.887712 3.472291 17 H 3.399374 2.154766 3.298967 3.843672 4.315937 18 H 2.965703 2.117335 3.244977 3.450917 3.801351 19 C 3.772808 2.813402 3.770610 4.182200 4.477654 20 C 4.183958 3.756357 2.838569 3.793805 5.090438 21 O 4.531286 3.690177 3.714764 4.542563 5.400952 22 O 4.511021 3.351992 4.840233 5.161671 5.096627 23 O 5.170344 4.827741 3.383090 4.541563 6.116121 6 7 8 9 10 6 H 0.000000 7 C 3.769858 0.000000 8 H 3.883674 1.092805 0.000000 9 C 3.279363 1.410062 2.232825 0.000000 10 H 2.913415 2.232966 2.688971 1.092788 0.000000 11 H 2.513236 3.666541 4.399654 2.562823 2.498848 12 H 4.316267 2.554272 2.512370 3.662374 4.409911 13 C 3.475079 3.189834 4.057954 2.825837 3.505595 14 H 4.314389 3.390982 4.413771 2.865830 3.635068 15 H 3.823562 4.280885 5.085304 3.881671 4.432063 16 C 3.982076 2.840436 3.527042 3.189394 4.055924 17 H 4.941031 2.909487 3.686500 3.412569 4.433253 18 H 4.477183 3.892244 4.448012 4.274493 5.072953 19 C 5.090307 1.488285 2.250683 2.329880 3.345705 20 C 4.507888 2.329676 3.345116 1.487576 2.249475 21 O 5.418469 2.360003 3.343229 2.359936 3.343196 22 O 6.107238 2.502920 2.934182 3.538620 4.532357 23 O 5.141145 3.538560 4.531719 2.502855 2.933364 11 12 13 14 15 11 H 0.000000 12 H 4.881217 0.000000 13 C 2.204653 3.507842 0.000000 14 H 2.491405 4.160147 1.124205 0.000000 15 H 2.589842 4.225799 1.126199 1.799388 0.000000 16 C 3.505156 2.206056 1.522664 2.181076 2.171220 17 H 4.177659 2.483323 2.180289 2.293458 2.894287 18 H 4.204031 2.596428 2.170758 2.912196 2.262537 19 C 4.464594 2.927077 3.484455 3.318104 4.569947 20 C 2.970145 4.439140 2.934215 2.388887 3.953195 21 O 4.119513 4.075478 3.338529 2.741089 4.375781 22 O 5.606356 3.073842 4.341152 4.174339 5.342199 23 O 3.131980 5.580577 3.461012 2.665603 4.279885 16 17 18 19 20 16 C 0.000000 17 H 1.123835 0.000000 18 H 1.126248 1.801109 0.000000 19 C 2.946797 2.432418 3.972577 0.000000 20 C 3.477441 3.326585 4.564882 2.279281 0.000000 21 O 3.337863 2.757835 4.384390 1.409068 1.409745 22 O 3.477091 2.712274 4.309088 1.220564 3.406772 23 O 4.328529 4.169749 5.331587 3.406195 1.220567 21 22 23 21 O 0.000000 22 O 2.234109 0.000000 23 O 2.233917 4.437518 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 2.303214 0.714269 -0.655705 2 6 0 1.356949 1.355408 0.147788 3 6 0 1.381086 -1.354879 0.124517 4 6 0 2.316856 -0.682942 -0.666871 5 1 0 2.905497 1.283387 -1.378161 6 1 0 2.930763 -1.229111 -1.397283 7 6 0 -0.290677 0.706354 -1.100418 8 1 0 0.069344 1.346254 -1.909822 9 6 0 -0.292770 -0.703705 -1.102329 10 1 0 0.065632 -1.342712 -1.913133 11 1 0 1.232560 -2.440441 0.004550 12 1 0 1.184657 2.440251 0.057727 13 6 0 0.959945 -0.780415 1.429503 14 1 0 -0.055798 -1.167964 1.715701 15 1 0 1.673487 -1.161570 2.213024 16 6 0 0.962604 0.742130 1.448324 17 1 0 -0.044451 1.124864 1.768264 18 1 0 1.698446 1.100812 2.221835 19 6 0 -1.421842 1.141268 -0.236526 20 6 0 -1.425441 -1.138005 -0.241328 21 8 0 -2.073685 0.001992 0.275942 22 8 0 -1.881048 2.220837 0.100277 23 8 0 -1.890227 -2.216661 0.090726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199864 0.8812979 0.6757261 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5904108317 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=895364. SCF Done: E(RAM1) = -0.503516116889E-01 A.U. after 16 cycles Convg = 0.3318D-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 0.001698531 0.000189861 0.001385984 2 6 -0.001103758 0.002107144 -0.000956017 3 6 -0.001951258 -0.000335351 -0.004291782 4 6 0.002712669 -0.000320893 0.002281744 5 1 -0.000040065 0.000024903 0.000108090 6 1 0.000018687 -0.000074706 0.000214481 7 6 -0.000409540 -0.000405420 0.000555242 8 1 0.000156612 -0.000145668 0.000251101 9 6 -0.001043401 0.000449451 -0.000422222 10 1 0.000143301 0.000086366 0.000262811 11 1 0.000037466 0.000120240 0.000172767 12 1 -0.000296691 0.000061090 -0.000218460 13 6 -0.000251827 -0.001386337 0.001087658 14 1 -0.000144299 -0.000042829 0.000330314 15 1 -0.000109717 -0.000119217 -0.000006743 16 6 -0.000131124 -0.000347426 -0.000398339 17 1 0.000138585 0.000081655 -0.000101646 18 1 0.000100369 0.000050509 0.000041756 19 6 -0.000015539 -0.000432439 -0.000337389 20 6 0.000195938 0.000340953 -0.000339165 21 8 0.000287670 0.000079031 0.000164008 22 8 -0.000010123 0.000007841 0.000137175 23 8 0.000017513 0.000011241 0.000078633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291782 RMS 0.000879505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426712 RMS 0.000417126 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 9 10 11 19 20 23 24 27 29 35 36 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 --- -0.08004 0.00085 0.00218 0.00747 0.00897 Eigenvalues --- 0.00961 0.01212 0.01651 0.01783 0.01962 Eigenvalues --- 0.02307 0.02650 0.02908 0.03020 0.03148 Eigenvalues --- 0.03344 0.03448 0.03627 0.03651 0.03704 Eigenvalues --- 0.03844 0.04038 0.04167 0.04782 0.06309 Eigenvalues --- 0.06962 0.07001 0.07204 0.07453 0.08146 Eigenvalues --- 0.08944 0.09192 0.10330 0.10754 0.12284 Eigenvalues --- 0.13562 0.14409 0.15962 0.17084 0.24113 Eigenvalues --- 0.26384 0.29520 0.29669 0.30504 0.30940 Eigenvalues --- 0.31922 0.31956 0.32182 0.32290 0.32526 Eigenvalues --- 0.33178 0.35465 0.36996 0.37166 0.37557 Eigenvalues --- 0.39854 0.41107 0.47047 0.48061 0.57737 Eigenvalues --- 0.62837 1.18672 1.19498 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57846 -0.48611 -0.25093 -0.13913 0.12612 D55 R13 D74 D6 R2 1 0.12306 0.11986 0.11983 0.11534 -0.10843 RFO step: Lambda0=5.712756423D-08 Lambda=-1.63009497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02470578 RMS(Int)= 0.00029449 Iteration 2 RMS(Cart)= 0.00031833 RMS(Int)= 0.00012847 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64026 -0.00247 0.00000 -0.00158 -0.00162 2.63865 R2 2.64056 -0.00101 0.00000 -0.00137 -0.00143 2.63913 R3 2.07748 -0.00006 0.00000 0.00015 0.00015 2.07763 R4 4.09419 -0.00023 0.00000 0.02019 0.01995 4.11415 R5 2.08271 0.00005 0.00000 0.00029 0.00042 2.08313 R6 2.81754 -0.00085 0.00000 -0.00212 -0.00208 2.81546 R7 2.64120 -0.00343 0.00000 -0.00256 -0.00259 2.63861 R8 4.11031 -0.00050 0.00000 -0.02711 -0.02709 4.08322 R9 2.08290 0.00011 0.00000 0.00032 0.00032 2.08322 R10 2.80951 0.00151 0.00000 0.00623 0.00628 2.81579 R11 2.07757 -0.00020 0.00000 0.00037 0.00037 2.07794 R12 2.06510 -0.00015 0.00000 -0.00074 -0.00074 2.06436 R13 2.66463 0.00022 0.00000 0.00224 0.00217 2.66680 R14 4.82688 -0.00025 0.00000 0.03804 0.03813 4.86501 R15 2.81245 0.00005 0.00000 -0.00109 -0.00110 2.81135 R16 2.06507 -0.00019 0.00000 -0.00003 -0.00003 2.06504 R17 2.81111 0.00016 0.00000 0.00193 0.00193 2.81304 R18 2.12444 -0.00005 0.00000 -0.00026 -0.00026 2.12418 R19 2.12821 0.00002 0.00000 -0.00030 -0.00030 2.12790 R20 2.87742 -0.00077 0.00000 -0.00119 -0.00107 2.87634 R21 2.12374 0.00006 0.00000 0.00084 0.00084 2.12458 R22 2.12830 -0.00006 0.00000 -0.00063 -0.00063 2.12767 R23 2.66275 0.00040 0.00000 0.00212 0.00213 2.66488 R24 2.30653 0.00003 0.00000 -0.00006 -0.00006 2.30647 R25 2.66403 0.00031 0.00000 -0.00067 -0.00065 2.66338 R26 2.30654 0.00004 0.00000 -0.00005 -0.00005 2.30648 A1 2.06015 0.00032 0.00000 0.00021 0.00019 2.06034 A2 2.10763 -0.00014 0.00000 -0.00065 -0.00063 2.10700 A3 2.10255 -0.00017 0.00000 0.00091 0.00090 2.10345 A4 1.61707 -0.00047 0.00000 0.00402 0.00405 1.62113 A5 2.10665 -0.00002 0.00000 -0.00536 -0.00556 2.10109 A6 2.08519 0.00004 0.00000 0.00634 0.00636 2.09155 A7 1.74993 0.00071 0.00000 -0.01678 -0.01700 1.73293 A8 2.02062 -0.00009 0.00000 -0.00052 -0.00030 2.02032 A9 1.62276 -0.00021 0.00000 -0.00718 -0.00718 1.61558 A10 2.09680 0.00044 0.00000 0.00507 0.00500 2.10180 A11 2.09543 -0.00062 0.00000 -0.00654 -0.00652 2.08891 A12 1.70093 -0.00011 0.00000 0.00658 0.00677 1.70770 A13 1.73293 0.00048 0.00000 0.01727 0.01710 1.75004 A14 2.02408 0.00012 0.00000 -0.00475 -0.00483 2.01925 A15 2.05970 0.00061 0.00000 0.00159 0.00158 2.06128 A16 2.10309 -0.00026 0.00000 -0.00088 -0.00089 2.10220 A17 2.10739 -0.00033 0.00000 -0.00041 -0.00041 2.10698 A18 1.57155 0.00003 0.00000 -0.01722 -0.01720 1.55435 A19 1.87705 -0.00010 0.00000 -0.00443 -0.00470 1.87235 A20 1.72748 0.00008 0.00000 0.02380 0.02402 1.75150 A21 2.19573 -0.00002 0.00000 0.00452 0.00449 2.20022 A22 1.31611 -0.00012 0.00000 -0.02796 -0.02778 1.28833 A23 2.10506 -0.00014 0.00000 -0.00437 -0.00433 2.10073 A24 2.31896 -0.00006 0.00000 -0.00808 -0.00885 2.31011 A25 1.86699 0.00015 0.00000 0.00023 0.00024 1.86723 A26 1.54823 0.00015 0.00000 0.03718 0.03734 1.58557 A27 1.87284 -0.00031 0.00000 0.00516 0.00463 1.87747 A28 1.56184 0.00002 0.00000 0.01312 0.01330 1.57514 A29 1.74375 0.00032 0.00000 -0.01308 -0.01288 1.73087 A30 2.19600 0.00013 0.00000 -0.00005 -0.00003 2.19598 A31 1.86742 0.00000 0.00000 -0.00090 -0.00089 1.86653 A32 2.10418 -0.00014 0.00000 -0.00286 -0.00286 2.10131 A33 1.92431 0.00017 0.00000 0.00002 0.00008 1.92438 A34 1.87594 0.00013 0.00000 -0.00382 -0.00379 1.87214 A35 1.97874 -0.00018 0.00000 0.00291 0.00279 1.98153 A36 1.85320 -0.00007 0.00000 0.00298 0.00297 1.85617 A37 1.92105 0.00000 0.00000 -0.00286 -0.00290 1.91815 A38 1.90574 -0.00006 0.00000 0.00079 0.00091 1.90665 A39 1.98338 -0.00024 0.00000 -0.00247 -0.00261 1.98077 A40 1.92330 0.00016 0.00000 -0.00126 -0.00123 1.92206 A41 1.87054 0.00004 0.00000 0.00609 0.00614 1.87668 A42 1.92036 0.00011 0.00000 -0.00219 -0.00222 1.91814 A43 1.90507 -0.00006 0.00000 0.00291 0.00302 1.90809 A44 1.85613 0.00000 0.00000 -0.00285 -0.00287 1.85327 A45 1.90333 -0.00014 0.00000 0.00040 0.00038 1.90371 A46 2.35264 0.00016 0.00000 0.00168 0.00169 2.35433 A47 2.02721 -0.00002 0.00000 -0.00208 -0.00207 2.02514 A48 1.90330 -0.00007 0.00000 0.00046 0.00043 1.90373 A49 2.35380 0.00009 0.00000 -0.00097 -0.00096 2.35284 A50 2.02608 -0.00002 0.00000 0.00052 0.00053 2.02660 A51 1.88352 0.00007 0.00000 -0.00030 -0.00031 1.88322 D1 -1.20123 -0.00029 0.00000 0.00778 0.00804 -1.19319 D2 -2.95056 0.00005 0.00000 -0.00700 -0.00685 -2.95742 D3 0.60273 0.00027 0.00000 -0.00819 -0.00820 0.59453 D4 1.76950 -0.00020 0.00000 0.01101 0.01118 1.78069 D5 0.02016 0.00014 0.00000 -0.00377 -0.00371 0.01645 D6 -2.70973 0.00036 0.00000 -0.00496 -0.00506 -2.71479 D7 0.00221 0.00007 0.00000 0.00400 0.00403 0.00624 D8 2.97249 0.00022 0.00000 0.00592 0.00586 2.97835 D9 -2.96903 -0.00002 0.00000 0.00093 0.00105 -2.96798 D10 0.00124 0.00012 0.00000 0.00285 0.00288 0.00412 D11 -1.18012 -0.00024 0.00000 -0.03679 -0.03690 -1.21702 D12 1.05158 -0.00028 0.00000 -0.03993 -0.03989 1.01169 D13 2.99051 -0.00012 0.00000 -0.03145 -0.03138 2.95913 D14 2.99832 -0.00029 0.00000 -0.04157 -0.04166 2.95666 D15 -1.05316 -0.00032 0.00000 -0.04470 -0.04466 -1.09782 D16 0.88577 -0.00016 0.00000 -0.03623 -0.03614 0.84963 D17 -0.59146 0.00018 0.00000 0.01964 0.01960 -0.57186 D18 -2.75588 0.00008 0.00000 0.02532 0.02539 -2.73049 D19 1.51466 -0.00002 0.00000 0.02598 0.02603 1.54069 D20 1.13632 0.00006 0.00000 0.01604 0.01581 1.15212 D21 -1.02810 -0.00004 0.00000 0.02172 0.02160 -1.00651 D22 -3.04075 -0.00014 0.00000 0.02237 0.02224 -3.01851 D23 2.94219 0.00037 0.00000 0.01972 0.01961 2.96180 D24 0.77777 0.00027 0.00000 0.02540 0.02541 0.80317 D25 -1.23488 0.00017 0.00000 0.02606 0.02604 -1.20883 D26 1.19113 0.00034 0.00000 0.00931 0.00908 1.20021 D27 -1.77871 0.00019 0.00000 0.00743 0.00729 -1.77141 D28 2.94336 0.00016 0.00000 0.01349 0.01346 2.95682 D29 -0.02647 0.00001 0.00000 0.01161 0.01167 -0.01481 D30 -0.59827 0.00003 0.00000 -0.00536 -0.00539 -0.60366 D31 2.71509 -0.00012 0.00000 -0.00724 -0.00718 2.70791 D32 -1.02316 0.00036 0.00000 -0.03908 -0.03921 -1.06237 D33 1.20402 0.00044 0.00000 -0.03287 -0.03286 1.17116 D34 -2.96783 0.00033 0.00000 -0.03442 -0.03446 -3.00228 D35 -3.13362 -0.00003 0.00000 -0.04383 -0.04389 3.10567 D36 -0.90645 0.00005 0.00000 -0.03763 -0.03755 -0.94399 D37 1.20489 -0.00006 0.00000 -0.03918 -0.03914 1.16575 D38 1.09069 -0.00025 0.00000 -0.04462 -0.04483 1.04586 D39 -2.96532 -0.00016 0.00000 -0.03842 -0.03848 -3.00380 D40 -0.85398 -0.00028 0.00000 -0.03997 -0.04007 -0.89405 D41 2.72155 -0.00003 0.00000 0.01466 0.01458 2.73613 D42 -1.54894 0.00005 0.00000 0.01608 0.01602 -1.53292 D43 0.55887 -0.00004 0.00000 0.01626 0.01628 0.57515 D44 0.99466 0.00009 0.00000 0.01427 0.01439 1.00904 D45 3.00735 0.00017 0.00000 0.01569 0.01584 3.02318 D46 -1.16803 0.00008 0.00000 0.01587 0.01609 -1.15194 D47 -0.80404 -0.00008 0.00000 -0.00124 -0.00120 -0.80524 D48 1.20865 0.00000 0.00000 0.00019 0.00025 1.20890 D49 -2.96673 -0.00009 0.00000 0.00037 0.00050 -2.96622 D50 -0.01571 -0.00013 0.00000 0.04488 0.04500 0.02929 D51 -1.80149 0.00003 0.00000 0.02339 0.02361 -1.77788 D52 1.84275 0.00010 0.00000 0.03191 0.03204 1.87478 D53 1.78622 -0.00018 0.00000 0.02063 0.02054 1.80676 D54 0.00044 -0.00002 0.00000 -0.00086 -0.00085 -0.00041 D55 -2.63851 0.00005 0.00000 0.00766 0.00758 -2.63093 D56 -0.03283 0.00010 0.00000 0.07035 0.07009 0.03726 D57 -1.81860 0.00025 0.00000 0.04886 0.04870 -1.76991 D58 1.82563 0.00033 0.00000 0.05738 0.05712 1.88275 D59 -1.85741 -0.00025 0.00000 0.01983 0.01980 -1.83761 D60 2.64000 -0.00009 0.00000 -0.00166 -0.00159 2.63841 D61 0.00105 -0.00001 0.00000 0.00686 0.00683 0.00788 D62 -1.93613 0.00002 0.00000 -0.00760 -0.00755 -1.94368 D63 1.20948 0.00001 0.00000 -0.00725 -0.00721 1.20227 D64 2.68176 -0.00004 0.00000 -0.00082 -0.00082 2.68094 D65 -0.45581 -0.00006 0.00000 -0.00047 -0.00047 -0.45629 D66 0.01081 -0.00001 0.00000 -0.00305 -0.00308 0.00773 D67 -3.12677 -0.00003 0.00000 -0.00270 -0.00273 -3.12950 D68 -2.34179 -0.00005 0.00000 -0.00954 -0.00949 -2.35129 D69 0.80382 -0.00007 0.00000 -0.00920 -0.00915 0.79467 D70 1.93633 -0.00018 0.00000 -0.00842 -0.00881 1.92752 D71 -1.21018 -0.00013 0.00000 -0.00657 -0.00687 -1.21705 D72 -0.01257 0.00003 0.00000 -0.00856 -0.00849 -0.02107 D73 3.12410 0.00008 0.00000 -0.00671 -0.00656 3.11754 D74 -2.68333 0.00001 0.00000 -0.00151 -0.00156 -2.68489 D75 0.45334 0.00006 0.00000 0.00034 0.00038 0.45372 D76 0.02242 -0.00017 0.00000 -0.02312 -0.02310 -0.00068 D77 2.18843 -0.00005 0.00000 -0.02829 -0.02834 2.16009 D78 -2.06417 -0.00003 0.00000 -0.03129 -0.03132 -2.09549 D79 -2.14204 -0.00027 0.00000 -0.02308 -0.02301 -2.16505 D80 0.02397 -0.00014 0.00000 -0.02825 -0.02825 -0.00428 D81 2.05455 -0.00012 0.00000 -0.03125 -0.03123 2.02333 D82 2.11331 -0.00016 0.00000 -0.02552 -0.02546 2.08785 D83 -2.00386 -0.00003 0.00000 -0.03069 -0.03071 -2.03457 D84 0.02673 -0.00001 0.00000 -0.03369 -0.03368 -0.00696 D85 -0.01867 0.00003 0.00000 -0.00233 -0.00226 -0.02093 D86 3.11974 0.00005 0.00000 -0.00260 -0.00252 3.11722 D87 0.01933 -0.00004 0.00000 0.00662 0.00654 0.02587 D88 -3.11838 -0.00008 0.00000 0.00517 0.00502 -3.11336 Item Value Threshold Converged? Maximum Force 0.003427 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.103350 0.001800 NO RMS Displacement 0.024745 0.001200 NO Predicted change in Energy=-8.645885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539485 -0.510298 -0.524176 2 6 0 -1.662933 -1.192668 0.321825 3 6 0 -1.553230 1.515778 0.287901 4 6 0 -2.485415 0.885148 -0.538520 5 1 0 -3.137316 -1.053562 -1.269979 6 1 0 -3.043658 1.456672 -1.294057 7 6 0 0.084085 -0.615776 -0.842195 8 1 0 -0.256236 -1.273457 -1.645315 9 6 0 0.115261 0.794574 -0.880357 10 1 0 -0.197503 1.418668 -1.721095 11 1 0 -1.354644 2.595096 0.183483 12 1 0 -1.548149 -2.286053 0.241218 13 6 0 -1.223921 0.923729 1.615035 14 1 0 -0.210116 1.270272 1.955076 15 1 0 -1.964638 1.334210 2.357198 16 6 0 -1.284972 -0.597022 1.634106 17 1 0 -0.300206 -1.015267 1.979521 18 1 0 -2.049844 -0.929762 2.390371 19 6 0 1.171858 -1.049840 0.075195 20 6 0 1.230216 1.228010 0.005605 21 8 0 1.830683 0.089950 0.580643 22 8 0 1.595315 -2.127962 0.459947 23 8 0 1.710032 2.305361 0.319937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396313 0.000000 3 C 2.395236 2.710879 0.000000 4 C 1.396566 2.394574 1.396294 0.000000 5 H 1.099436 2.174166 3.396738 2.172234 0.000000 6 H 2.171608 3.396539 2.174272 1.099596 2.512096 7 C 2.644879 2.177112 2.915723 2.991208 3.279036 8 H 2.655672 2.419703 3.633091 3.294512 2.913735 9 C 2.979469 2.925123 2.160746 2.624609 3.761206 10 H 3.261657 3.624925 2.425591 2.630146 3.867548 11 H 3.398249 3.802806 1.102391 2.173443 4.313140 12 H 2.172989 1.102345 3.802121 3.397495 2.515592 13 C 2.891947 2.518780 1.490050 2.496127 3.986736 14 H 3.839672 3.293062 2.154925 3.397547 4.936566 15 H 3.469146 3.258662 2.117596 2.976247 4.498115 16 C 2.497900 1.489875 2.519555 2.891054 3.474668 17 H 3.396743 2.153242 3.292087 3.837610 4.313921 18 H 2.985010 2.120779 3.263077 3.473042 3.820483 19 C 3.797950 2.849082 3.748833 4.182878 4.514254 20 C 4.184857 3.785496 2.812485 3.770880 5.089992 21 O 4.547448 3.730609 3.683687 4.529190 5.423415 22 O 4.547736 3.392644 4.818690 5.169925 5.152162 23 O 5.167094 4.859331 3.357580 4.511733 6.107944 6 7 8 9 10 6 H 0.000000 7 C 3.779153 0.000000 8 H 3.917488 1.092412 0.000000 9 C 3.253965 1.411211 2.236051 0.000000 10 H 2.878263 2.233993 2.693832 1.092775 0.000000 11 H 2.516326 3.664922 4.417771 2.556219 2.519995 12 H 4.312958 2.574450 2.500679 3.676292 4.404529 13 C 3.472504 3.181027 4.048940 2.834972 3.525374 14 H 4.315156 3.386511 4.408571 2.893413 3.679187 15 H 3.809323 4.270343 5.073330 3.885737 4.445490 16 C 3.985571 2.829617 3.502922 3.196829 4.062385 17 H 4.934909 2.875648 3.634286 3.409845 4.430480 18 H 4.500861 3.886094 4.429664 4.284703 5.084334 19 C 5.091957 1.487705 2.247134 2.330524 3.345944 20 C 4.472963 2.330649 3.345506 1.488596 2.248606 21 O 5.398298 2.360745 3.342004 2.360866 3.343207 22 O 6.119330 2.503216 2.930963 3.539518 4.533181 23 O 5.091445 3.539392 4.531706 2.503293 2.930995 11 12 13 14 15 11 H 0.000000 12 H 4.885324 0.000000 13 C 2.204517 3.506450 0.000000 14 H 2.490712 4.168344 1.124065 0.000000 15 H 2.585917 4.213922 1.126039 1.801149 0.000000 16 C 3.506962 2.205045 1.522095 2.178331 2.171282 17 H 4.168011 2.488766 2.178487 2.287445 2.903966 18 H 4.216430 2.590383 2.172262 2.900729 2.265817 19 C 4.436271 2.992361 3.464944 3.290399 4.552894 20 C 2.929517 4.485918 2.950532 2.424207 3.968421 21 O 4.071830 4.144527 3.331030 2.728935 4.371360 22 O 5.575479 3.155028 4.312208 4.128315 5.315963 23 O 3.081365 5.630544 3.492029 2.726180 4.312397 16 17 18 19 20 16 C 0.000000 17 H 1.124280 0.000000 18 H 1.125914 1.799261 0.000000 19 C 2.944701 2.407203 3.969109 0.000000 20 C 3.508408 3.357205 4.593678 2.279659 0.000000 21 O 3.359913 2.778318 4.401524 1.410194 1.409400 22 O 3.466768 2.672115 4.295277 1.220531 3.406210 23 O 4.372747 4.221593 5.374885 3.406891 1.220539 21 22 23 21 O 0.000000 22 O 2.233629 0.000000 23 O 2.233959 4.437016 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 2.323512 0.650168 -0.682034 2 6 0 1.404469 1.346719 0.105281 3 6 0 1.338930 -1.362728 0.164135 4 6 0 2.292074 -0.745642 -0.648489 5 1 0 2.940874 1.177055 -1.423663 6 1 0 2.887859 -1.333711 -1.361459 7 6 0 -0.287257 0.699416 -1.102560 8 1 0 0.073210 1.334205 -1.915253 9 6 0 -0.294672 -0.711731 -1.091402 10 1 0 0.059947 -1.359531 -1.896856 11 1 0 1.161566 -2.448294 0.090958 12 1 0 1.275613 2.434468 -0.018666 13 6 0 0.949619 -0.730139 1.455846 14 1 0 -0.070892 -1.081846 1.769503 15 1 0 1.667694 -1.101528 2.239684 16 6 0 0.985871 0.791166 1.422803 17 1 0 -0.017908 1.204349 1.715568 18 1 0 1.715803 1.163338 2.195052 19 6 0 -1.416158 1.146740 -0.243055 20 6 0 -1.435826 -1.132813 -0.233280 21 8 0 -2.075817 0.014291 0.277576 22 8 0 -1.871042 2.230299 0.086607 23 8 0 -1.910282 -2.206520 0.101027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201592 0.8795210 0.6746192 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.4580865621 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=895364. SCF Done: E(RAM1) = -0.503738765993E-01 A.U. after 15 cycles Convg = 0.4034D-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 0.001461186 0.000010854 0.001449778 2 6 -0.000354540 0.000990523 -0.000918728 3 6 -0.000438018 -0.000511092 -0.000753102 4 6 0.000436337 -0.000505054 0.000353049 5 1 -0.000058296 0.000108408 0.000140427 6 1 0.000045500 -0.000053763 0.000102480 7 6 -0.001329864 -0.000206870 0.000502496 8 1 0.000074007 0.000106782 -0.000157754 9 6 0.000152868 -0.000087555 0.000415154 10 1 0.000093688 0.000044367 0.000016114 11 1 0.000102225 -0.000026707 -0.000254080 12 1 0.000292814 0.000220430 -0.000307354 13 6 -0.000137895 -0.000255660 -0.000133805 14 1 -0.000020363 0.000142044 -0.000080850 15 1 0.000013248 -0.000089560 0.000087674 16 6 0.000250209 0.000066430 -0.000375841 17 1 -0.000095753 -0.000119974 0.000142639 18 1 -0.000240586 0.000163676 -0.000176066 19 6 0.000055586 0.000198717 0.000005134 20 6 -0.000072652 -0.000055372 0.000239430 21 8 -0.000089244 -0.000070630 -0.000415588 22 8 -0.000038391 -0.000084981 0.000045576 23 8 -0.000102064 0.000014986 0.000073216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461186 RMS 0.000404450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001810400 RMS 0.000216281 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 9 10 11 19 20 23 24 27 29 35 36 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 --- -0.08061 0.00162 0.00367 0.00707 0.00834 Eigenvalues --- 0.00942 0.01209 0.01601 0.01773 0.01963 Eigenvalues --- 0.02288 0.02635 0.02896 0.02983 0.03154 Eigenvalues --- 0.03368 0.03449 0.03594 0.03647 0.03684 Eigenvalues --- 0.03836 0.04027 0.04175 0.04759 0.06310 Eigenvalues --- 0.06964 0.06999 0.07207 0.07455 0.08110 Eigenvalues --- 0.08910 0.09223 0.10351 0.10753 0.12288 Eigenvalues --- 0.13467 0.14417 0.15980 0.17087 0.24120 Eigenvalues --- 0.26379 0.29523 0.29674 0.30525 0.30943 Eigenvalues --- 0.31925 0.31958 0.32182 0.32289 0.32531 Eigenvalues --- 0.33179 0.35485 0.37027 0.37184 0.37554 Eigenvalues --- 0.39877 0.41106 0.47123 0.48094 0.57828 Eigenvalues --- 0.62960 1.18672 1.19498 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57786 -0.48458 -0.25235 -0.13792 0.12443 D55 D74 R13 D6 D75 1 0.12254 0.12095 0.11903 0.11416 0.11098 RFO step: Lambda0=4.090247036D-06 Lambda=-1.04529786D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01709077 RMS(Int)= 0.00012545 Iteration 2 RMS(Cart)= 0.00014166 RMS(Int)= 0.00005192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63865 -0.00181 0.00000 -0.00548 -0.00548 2.63317 R2 2.63913 -0.00073 0.00000 0.00021 0.00021 2.63933 R3 2.07763 -0.00012 0.00000 0.00019 0.00019 2.07782 R4 4.11415 -0.00057 0.00000 -0.01300 -0.01309 4.10106 R5 2.08313 0.00007 0.00000 -0.00049 -0.00044 2.08269 R6 2.81546 -0.00048 0.00000 -0.00081 -0.00079 2.81466 R7 2.63861 -0.00101 0.00000 -0.00470 -0.00470 2.63391 R8 4.08322 -0.00057 0.00000 0.01934 0.01934 4.10256 R9 2.08322 0.00002 0.00000 -0.00040 -0.00040 2.08282 R10 2.81579 -0.00017 0.00000 -0.00021 -0.00019 2.81560 R11 2.07794 -0.00012 0.00000 -0.00035 -0.00035 2.07758 R12 2.06436 0.00003 0.00000 0.00041 0.00041 2.06477 R13 2.66680 -0.00035 0.00000 -0.00274 -0.00279 2.66401 R14 4.86501 -0.00047 0.00000 -0.02860 -0.02857 4.83644 R15 2.81135 -0.00013 0.00000 0.00092 0.00092 2.81227 R16 2.06504 -0.00001 0.00000 -0.00060 -0.00060 2.06444 R17 2.81304 -0.00012 0.00000 -0.00086 -0.00087 2.81217 R18 2.12418 0.00000 0.00000 -0.00003 -0.00003 2.12414 R19 2.12790 0.00002 0.00000 0.00029 0.00029 2.12820 R20 2.87634 -0.00032 0.00000 -0.00057 -0.00052 2.87582 R21 2.12458 0.00000 0.00000 -0.00056 -0.00056 2.12402 R22 2.12767 0.00000 0.00000 0.00065 0.00065 2.12832 R23 2.66488 -0.00014 0.00000 -0.00137 -0.00136 2.66352 R24 2.30647 0.00008 0.00000 0.00003 0.00003 2.30650 R25 2.66338 -0.00010 0.00000 0.00033 0.00034 2.66372 R26 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 A1 2.06034 0.00051 0.00000 0.00228 0.00227 2.06261 A2 2.10700 -0.00018 0.00000 0.00088 0.00088 2.10788 A3 2.10345 -0.00033 0.00000 -0.00339 -0.00340 2.10004 A4 1.62113 -0.00008 0.00000 -0.00289 -0.00290 1.61823 A5 2.10109 -0.00005 0.00000 0.00171 0.00162 2.10271 A6 2.09155 -0.00011 0.00000 -0.00190 -0.00189 2.08967 A7 1.73293 0.00015 0.00000 0.00762 0.00754 1.74047 A8 2.02032 0.00013 0.00000 0.00208 0.00216 2.02248 A9 1.61558 0.00001 0.00000 0.00256 0.00252 1.61809 A10 2.10180 0.00013 0.00000 0.00245 0.00243 2.10422 A11 2.08891 -0.00019 0.00000 -0.00021 -0.00021 2.08870 A12 1.70770 -0.00010 0.00000 -0.00517 -0.00510 1.70260 A13 1.75004 0.00008 0.00000 -0.00911 -0.00916 1.74088 A14 2.01925 0.00007 0.00000 0.00242 0.00237 2.02162 A15 2.06128 -0.00007 0.00000 0.00005 0.00005 2.06133 A16 2.10220 0.00004 0.00000 -0.00108 -0.00109 2.10111 A17 2.10698 0.00004 0.00000 0.00114 0.00114 2.10812 A18 1.55435 0.00011 0.00000 0.01143 0.01143 1.56578 A19 1.87235 0.00001 0.00000 0.00236 0.00223 1.87458 A20 1.75150 -0.00005 0.00000 -0.01503 -0.01493 1.73656 A21 2.20022 -0.00010 0.00000 -0.00189 -0.00191 2.19831 A22 1.28833 0.00004 0.00000 0.01643 0.01649 1.30482 A23 2.10073 0.00004 0.00000 0.00120 0.00122 2.10195 A24 2.31011 0.00007 0.00000 0.00582 0.00553 2.31564 A25 1.86723 0.00002 0.00000 0.00029 0.00030 1.86753 A26 1.58557 -0.00001 0.00000 -0.02281 -0.02274 1.56283 A27 1.87747 -0.00010 0.00000 -0.00123 -0.00146 1.87601 A28 1.57514 0.00002 0.00000 -0.01260 -0.01250 1.56263 A29 1.73087 0.00000 0.00000 0.00645 0.00654 1.73741 A30 2.19598 -0.00009 0.00000 0.00294 0.00294 2.19892 A31 1.86653 0.00012 0.00000 0.00073 0.00071 1.86725 A32 2.10131 0.00001 0.00000 0.00095 0.00094 2.10225 A33 1.92438 -0.00005 0.00000 -0.00078 -0.00078 1.92361 A34 1.87214 0.00008 0.00000 0.00085 0.00085 1.87300 A35 1.98153 -0.00008 0.00000 0.00003 0.00002 1.98155 A36 1.85617 -0.00002 0.00000 -0.00099 -0.00098 1.85519 A37 1.91815 0.00013 0.00000 0.00290 0.00288 1.92103 A38 1.90665 -0.00005 0.00000 -0.00219 -0.00217 1.90448 A39 1.98077 -0.00010 0.00000 0.00066 0.00063 1.98140 A40 1.92206 0.00004 0.00000 0.00283 0.00283 1.92490 A41 1.87668 -0.00003 0.00000 -0.00447 -0.00447 1.87221 A42 1.91814 0.00014 0.00000 0.00280 0.00277 1.92091 A43 1.90809 -0.00007 0.00000 -0.00372 -0.00370 1.90439 A44 1.85327 0.00002 0.00000 0.00174 0.00175 1.85501 A45 1.90371 -0.00008 0.00000 -0.00066 -0.00068 1.90302 A46 2.35433 -0.00001 0.00000 -0.00073 -0.00072 2.35361 A47 2.02514 0.00009 0.00000 0.00140 0.00141 2.02654 A48 1.90373 -0.00016 0.00000 -0.00051 -0.00054 1.90319 A49 2.35284 0.00004 0.00000 0.00078 0.00079 2.35363 A50 2.02660 0.00012 0.00000 -0.00026 -0.00025 2.02636 A51 1.88322 0.00010 0.00000 0.00048 0.00046 1.88367 D1 -1.19319 0.00001 0.00000 -0.00374 -0.00363 -1.19682 D2 -2.95742 0.00006 0.00000 0.00885 0.00891 -2.94850 D3 0.59453 0.00011 0.00000 0.00308 0.00309 0.59762 D4 1.78069 0.00001 0.00000 -0.00567 -0.00561 1.77508 D5 0.01645 0.00007 0.00000 0.00692 0.00694 0.02339 D6 -2.71479 0.00011 0.00000 0.00115 0.00112 -2.71367 D7 0.00624 -0.00003 0.00000 -0.00665 -0.00664 -0.00040 D8 2.97835 -0.00001 0.00000 -0.00583 -0.00587 2.97248 D9 -2.96798 -0.00005 0.00000 -0.00515 -0.00510 -2.97309 D10 0.00412 -0.00003 0.00000 -0.00433 -0.00433 -0.00021 D11 -1.21702 -0.00003 0.00000 0.02220 0.02214 -1.19487 D12 1.01169 -0.00009 0.00000 0.02504 0.02503 1.03672 D13 2.95913 -0.00009 0.00000 0.02000 0.02002 2.97915 D14 2.95666 0.00007 0.00000 0.02359 0.02355 2.98021 D15 -1.09782 0.00001 0.00000 0.02643 0.02643 -1.07138 D16 0.84963 0.00001 0.00000 0.02139 0.02142 0.87104 D17 -0.57186 0.00005 0.00000 0.00245 0.00244 -0.56942 D18 -2.73049 -0.00009 0.00000 -0.00387 -0.00385 -2.73434 D19 1.54069 -0.00012 0.00000 -0.00494 -0.00492 1.53578 D20 1.15212 0.00001 0.00000 0.00317 0.00310 1.15522 D21 -1.00651 -0.00012 0.00000 -0.00315 -0.00320 -1.00970 D22 -3.01851 -0.00016 0.00000 -0.00422 -0.00426 -3.02278 D23 2.96180 0.00014 0.00000 -0.00303 -0.00306 2.95875 D24 0.80317 0.00000 0.00000 -0.00935 -0.00935 0.79383 D25 -1.20883 -0.00004 0.00000 -0.01041 -0.01041 -1.21924 D26 1.20021 0.00005 0.00000 -0.00421 -0.00431 1.19590 D27 -1.77141 0.00003 0.00000 -0.00480 -0.00486 -1.77627 D28 2.95682 -0.00004 0.00000 -0.00832 -0.00837 2.94845 D29 -0.01481 -0.00007 0.00000 -0.00892 -0.00892 -0.02373 D30 -0.60366 -0.00001 0.00000 0.00491 0.00489 -0.59876 D31 2.70791 -0.00003 0.00000 0.00432 0.00434 2.71225 D32 -1.06237 0.00033 0.00000 0.02758 0.02753 -1.03484 D33 1.17116 0.00021 0.00000 0.02534 0.02535 1.19651 D34 -3.00228 0.00022 0.00000 0.02456 0.02455 -2.97773 D35 3.10567 0.00021 0.00000 0.02531 0.02528 3.13095 D36 -0.94399 0.00009 0.00000 0.02307 0.02310 -0.92089 D37 1.16575 0.00011 0.00000 0.02229 0.02230 1.18806 D38 1.04586 0.00015 0.00000 0.02652 0.02644 1.07231 D39 -3.00380 0.00003 0.00000 0.02428 0.02427 -2.97953 D40 -0.89405 0.00004 0.00000 0.02350 0.02347 -0.87058 D41 2.73613 0.00004 0.00000 0.00337 0.00334 2.73947 D42 -1.53292 0.00003 0.00000 0.00227 0.00225 -1.53067 D43 0.57515 -0.00003 0.00000 0.00013 0.00013 0.57528 D44 1.00904 0.00004 0.00000 0.00591 0.00596 1.01500 D45 3.02318 0.00003 0.00000 0.00481 0.00486 3.02805 D46 -1.15194 -0.00004 0.00000 0.00267 0.00275 -1.14919 D47 -0.80524 0.00009 0.00000 0.01605 0.01605 -0.78919 D48 1.20890 0.00008 0.00000 0.01495 0.01495 1.22385 D49 -2.96622 0.00002 0.00000 0.01281 0.01284 -2.95339 D50 0.02929 -0.00015 0.00000 -0.03062 -0.03058 -0.00128 D51 -1.77788 -0.00005 0.00000 -0.01431 -0.01421 -1.79209 D52 1.87478 -0.00014 0.00000 -0.02357 -0.02351 1.85127 D53 1.80676 -0.00004 0.00000 -0.01447 -0.01452 1.79224 D54 -0.00041 0.00007 0.00000 0.00183 0.00184 0.00144 D55 -2.63093 -0.00003 0.00000 -0.00742 -0.00746 -2.63839 D56 0.03726 -0.00006 0.00000 -0.04477 -0.04489 -0.00763 D57 -1.76991 0.00005 0.00000 -0.02847 -0.02852 -1.79843 D58 1.88275 -0.00005 0.00000 -0.03772 -0.03783 1.84492 D59 -1.83761 -0.00011 0.00000 -0.01479 -0.01481 -1.85242 D60 2.63841 0.00000 0.00000 0.00151 0.00155 2.63996 D61 0.00788 -0.00010 0.00000 -0.00774 -0.00775 0.00013 D62 -1.94368 0.00003 0.00000 0.00412 0.00416 -1.93953 D63 1.20227 0.00003 0.00000 0.00189 0.00192 1.20420 D64 2.68094 -0.00008 0.00000 -0.00060 -0.00060 2.68034 D65 -0.45629 -0.00008 0.00000 -0.00283 -0.00283 -0.45912 D66 0.00773 0.00003 0.00000 0.00075 0.00073 0.00846 D67 -3.12950 0.00003 0.00000 -0.00148 -0.00150 -3.13100 D68 -2.35129 -0.00005 0.00000 0.00449 0.00452 -2.34676 D69 0.79467 -0.00005 0.00000 0.00226 0.00229 0.79696 D70 1.92752 0.00005 0.00000 0.01376 0.01358 1.94111 D71 -1.21705 0.00001 0.00000 0.01382 0.01368 -1.20337 D72 -0.02107 0.00013 0.00000 0.01236 0.01238 -0.00868 D73 3.11754 0.00009 0.00000 0.01242 0.01248 3.13002 D74 -2.68489 0.00008 0.00000 0.00300 0.00299 -2.68190 D75 0.45372 0.00004 0.00000 0.00306 0.00309 0.45680 D76 -0.00068 -0.00004 0.00000 -0.00309 -0.00308 -0.00376 D77 2.16009 0.00005 0.00000 0.00324 0.00323 2.16332 D78 -2.09549 0.00012 0.00000 0.00479 0.00478 -2.09071 D79 -2.16505 -0.00001 0.00000 -0.00432 -0.00430 -2.16935 D80 -0.00428 0.00008 0.00000 0.00201 0.00201 -0.00227 D81 2.02333 0.00014 0.00000 0.00356 0.00356 2.02688 D82 2.08785 -0.00003 0.00000 -0.00352 -0.00350 2.08435 D83 -2.03457 0.00006 0.00000 0.00281 0.00281 -2.03175 D84 -0.00696 0.00012 0.00000 0.00436 0.00436 -0.00260 D85 -0.02093 0.00005 0.00000 0.00701 0.00704 -0.01389 D86 3.11722 0.00005 0.00000 0.00876 0.00880 3.12602 D87 0.02587 -0.00011 0.00000 -0.01186 -0.01190 0.01397 D88 -3.11336 -0.00008 0.00000 -0.01191 -0.01197 -3.12534 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.079422 0.001800 NO RMS Displacement 0.017100 0.001200 NO Predicted change in Energy=-5.130953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532377 -0.518290 -0.516028 2 6 0 -1.648765 -1.189010 0.327157 3 6 0 -1.566572 1.520667 0.282360 4 6 0 -2.490317 0.877551 -0.539705 5 1 0 -3.129274 -1.068356 -1.257730 6 1 0 -3.053164 1.438039 -1.299809 7 6 0 0.078338 -0.611211 -0.853085 8 1 0 -0.267951 -1.255175 -1.665017 9 6 0 0.121780 0.797680 -0.875185 10 1 0 -0.185942 1.436473 -1.706275 11 1 0 -1.369664 2.599037 0.167702 12 1 0 -1.519467 -2.280580 0.247098 13 6 0 -1.229772 0.936939 1.611186 14 1 0 -0.221273 1.299441 1.950308 15 1 0 -1.975867 1.339080 2.352763 16 6 0 -1.273177 -0.584069 1.635385 17 1 0 -0.285906 -0.992426 1.984498 18 1 0 -2.038434 -0.919188 2.390725 19 6 0 1.162529 -1.065732 0.059411 20 6 0 1.232953 1.212500 0.023576 21 8 0 1.829993 0.062213 0.577921 22 8 0 1.574876 -2.152371 0.432140 23 8 0 1.712639 2.282590 0.361966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393412 0.000000 3 C 2.393230 2.711293 0.000000 4 C 1.396675 2.393812 1.393806 0.000000 5 H 1.099536 2.172171 3.393664 2.170340 0.000000 6 H 2.170888 3.394221 2.172566 1.099409 2.507903 7 C 2.634023 2.170186 2.922305 2.985399 3.265194 8 H 2.644012 2.424826 3.630976 3.279292 2.896196 9 C 2.984178 2.920170 2.170979 2.634763 3.767994 10 H 3.277735 3.628755 2.422375 2.642617 3.890831 11 H 3.396633 3.801660 1.102180 2.172510 4.310203 12 H 2.171178 1.102113 3.801702 3.396381 2.515049 13 C 2.887821 2.518719 1.489950 2.493759 3.982461 14 H 3.837729 3.296171 2.154256 3.395103 4.935022 15 H 3.462584 3.255966 2.118269 2.973894 4.490184 16 C 2.493690 1.489456 2.519259 2.889425 3.471274 17 H 3.394712 2.154718 3.294391 3.837688 4.313067 18 H 2.975552 2.117300 3.258949 3.466972 3.810959 19 C 3.779306 2.826705 3.766584 4.180738 4.489369 20 C 4.179056 3.763470 2.828298 3.780504 5.086557 21 O 4.534753 3.705429 3.708247 4.536402 5.407599 22 O 4.520926 3.366148 4.835528 5.162432 5.114663 23 O 5.161004 4.832417 3.367504 4.522387 6.107075 6 7 8 9 10 6 H 0.000000 7 C 3.768991 0.000000 8 H 3.891553 1.092630 0.000000 9 C 3.266593 1.409734 2.233817 0.000000 10 H 2.895890 2.234007 2.693213 1.092456 0.000000 11 H 2.517077 3.666661 4.407672 2.560645 2.502907 12 H 4.309672 2.559332 2.504782 3.664546 4.405729 13 C 3.471275 3.190698 4.057581 2.833395 3.513498 14 H 4.313013 3.405785 4.427055 2.890131 3.659321 15 H 3.809415 4.277950 5.078355 3.887529 4.437241 16 C 3.984047 2.831927 3.514756 3.187176 4.053561 17 H 4.934729 2.886153 3.659005 3.398305 4.419429 18 H 4.495135 3.885599 4.438078 4.275550 5.076050 19 C 5.088066 1.488190 2.248514 2.330007 3.346200 20 C 4.491438 2.329719 3.345665 1.488137 2.248513 21 O 5.409620 2.359994 3.341804 2.360174 3.342176 22 O 6.108146 2.503318 2.932412 3.538840 4.533553 23 O 5.117386 3.538554 4.532899 2.503264 2.932259 11 12 13 14 15 11 H 0.000000 12 H 4.882561 0.000000 13 C 2.205852 3.506720 0.000000 14 H 2.487054 4.171664 1.124047 0.000000 15 H 2.594121 4.212370 1.126194 1.800595 0.000000 16 C 3.506502 2.205935 1.521819 2.180203 2.169540 17 H 4.168199 2.489894 2.180067 2.293033 2.903017 18 H 4.215091 2.591882 2.169521 2.901441 2.259454 19 C 4.455812 2.950286 3.484509 3.329330 4.570789 20 C 2.952435 4.452795 2.943034 2.415497 3.967072 21 O 4.103847 4.100855 3.345885 2.760773 4.389194 22 O 5.596081 3.102522 4.335901 4.176840 5.337303 23 O 3.104588 5.593051 3.468301 2.688760 4.296343 16 17 18 19 20 16 C 0.000000 17 H 1.123984 0.000000 18 H 1.126261 1.800483 0.000000 19 C 2.940809 2.410249 3.962659 0.000000 20 C 3.479406 3.318711 4.566121 2.279602 0.000000 21 O 3.341493 2.750955 4.383393 1.409475 1.409580 22 O 3.466811 2.686597 4.291015 1.220549 3.406786 23 O 4.330638 4.165636 5.332710 3.406672 1.220532 21 22 23 21 O 0.000000 22 O 2.233992 0.000000 23 O 2.233938 4.437654 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 -2.304493 -0.702152 -0.660718 2 6 0 -1.367451 -1.356843 0.136105 3 6 0 -1.373191 1.354442 0.133412 4 6 0 -2.307754 0.694518 -0.662695 5 1 0 -2.912412 -1.259741 -1.387705 6 1 0 -2.917664 1.248154 -1.390841 7 6 0 0.292527 -0.705243 -1.100665 8 1 0 -0.064894 -1.347467 -1.909143 9 6 0 0.290294 0.704489 -1.100901 10 1 0 -0.070106 1.345741 -1.908595 11 1 0 -1.215309 2.440267 0.029205 12 1 0 -1.206808 -2.442286 0.032850 13 6 0 -0.965865 0.761474 1.438182 14 1 0 0.043205 1.151170 1.743792 15 1 0 -1.694521 1.127734 2.214858 16 6 0 -0.959951 -0.760334 1.438641 17 1 0 0.052794 -1.141842 1.742184 18 1 0 -1.683786 -1.131693 2.217498 19 6 0 1.425759 -1.138448 -0.238790 20 6 0 1.422320 1.141151 -0.239278 21 8 0 2.076996 0.002381 0.272111 22 8 0 1.886792 -2.216788 0.099399 23 8 0 1.880753 2.220862 0.098008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202550 0.8818587 0.6759583 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6488469659 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=895364. SCF Done: E(RAM1) = -0.504165352309E-01 A.U. after 19 cycles Convg = 0.3330D-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 -0.000663820 -0.000126240 -0.000586230 2 6 0.000317973 -0.000411271 0.000285679 3 6 0.000054660 0.000100400 0.000518754 4 6 -0.000121587 0.000339835 -0.000123667 5 1 -0.000027454 -0.000062055 -0.000005909 6 1 -0.000035791 0.000039621 -0.000051557 7 6 0.000169467 -0.000032518 -0.000288760 8 1 -0.000044925 -0.000038531 0.000089110 9 6 0.000246777 0.000012702 -0.000130884 10 1 0.000024478 0.000065696 -0.000061462 11 1 -0.000051105 0.000029997 -0.000052822 12 1 0.000012154 -0.000139441 0.000055839 13 6 0.000037476 0.000265031 -0.000034854 14 1 -0.000020409 -0.000063743 0.000040313 15 1 0.000020297 0.000066211 -0.000014409 16 6 -0.000185217 -0.000079257 0.000315756 17 1 -0.000020685 0.000006766 0.000033598 18 1 0.000044535 -0.000035459 0.000054226 19 6 0.000022325 -0.000106374 -0.000095188 20 6 0.000038440 0.000110398 -0.000070994 21 8 0.000116428 0.000027475 0.000181129 22 8 0.000038998 0.000025598 -0.000047835 23 8 0.000026984 0.000005156 -0.000009836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663820 RMS 0.000176707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000752398 RMS 0.000103828 Search for a saddle point. Step number 45 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 11 19 20 23 24 27 29 35 36 43 44 45 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 0 Eigenvalues --- -0.08147 0.00127 0.00355 0.00729 0.00806 Eigenvalues --- 0.00935 0.01210 0.01647 0.01785 0.01949 Eigenvalues --- 0.02291 0.02621 0.02916 0.03007 0.03165 Eigenvalues --- 0.03378 0.03480 0.03584 0.03651 0.03689 Eigenvalues --- 0.03839 0.04025 0.04171 0.04761 0.06319 Eigenvalues --- 0.06999 0.07028 0.07210 0.07457 0.08129 Eigenvalues --- 0.08910 0.09236 0.10381 0.10772 0.12290 Eigenvalues --- 0.13474 0.14422 0.15981 0.17079 0.24102 Eigenvalues --- 0.26378 0.29527 0.29675 0.30548 0.30944 Eigenvalues --- 0.31925 0.31960 0.32182 0.32290 0.32536 Eigenvalues --- 0.33181 0.35507 0.37027 0.37181 0.37543 Eigenvalues --- 0.39901 0.41109 0.47309 0.48120 0.58007 Eigenvalues --- 0.63173 1.18673 1.19498 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57917 -0.48398 -0.24765 -0.13632 0.12516 D55 R13 D74 D6 R2 1 0.12432 0.11954 0.11591 0.11465 -0.10856 RFO step: Lambda0=9.118586331D-07 Lambda=-8.11338061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157217 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00075 0.00000 0.00221 0.00221 2.63538 R2 2.63933 0.00039 0.00000 0.00022 0.00022 2.63956 R3 2.07782 0.00005 0.00000 -0.00012 -0.00012 2.07771 R4 4.10106 0.00027 0.00000 0.00017 0.00017 4.10123 R5 2.08269 0.00004 0.00000 0.00046 0.00046 2.08316 R6 2.81466 0.00035 0.00000 0.00070 0.00070 2.81536 R7 2.63391 0.00036 0.00000 0.00120 0.00120 2.63511 R8 4.10256 0.00041 0.00000 -0.00170 -0.00170 4.10085 R9 2.08282 0.00003 0.00000 0.00013 0.00013 2.08295 R10 2.81560 0.00003 0.00000 -0.00031 -0.00030 2.81529 R11 2.07758 0.00007 0.00000 0.00018 0.00018 2.07777 R12 2.06477 -0.00003 0.00000 -0.00013 -0.00013 2.06464 R13 2.66401 0.00027 0.00000 0.00093 0.00093 2.66494 R14 4.83644 0.00017 0.00000 0.00262 0.00262 4.83906 R15 2.81227 0.00008 0.00000 -0.00004 -0.00004 2.81223 R16 2.06444 0.00008 0.00000 0.00027 0.00027 2.06472 R17 2.81217 0.00010 0.00000 0.00015 0.00015 2.81232 R18 2.12414 -0.00003 0.00000 -0.00004 -0.00004 2.12410 R19 2.12820 0.00000 0.00000 -0.00005 -0.00005 2.12814 R20 2.87582 0.00027 0.00000 0.00054 0.00054 2.87636 R21 2.12402 -0.00001 0.00000 0.00010 0.00010 2.12412 R22 2.12832 0.00002 0.00000 -0.00020 -0.00020 2.12812 R23 2.66352 0.00013 0.00000 0.00032 0.00032 2.66384 R24 2.30650 -0.00002 0.00000 -0.00003 -0.00003 2.30648 R25 2.66372 0.00009 0.00000 0.00013 0.00013 2.66385 R26 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06261 -0.00021 0.00000 -0.00146 -0.00146 2.06115 A2 2.10788 0.00006 0.00000 -0.00019 -0.00019 2.10769 A3 2.10004 0.00015 0.00000 0.00167 0.00167 2.10171 A4 1.61823 -0.00001 0.00000 -0.00019 -0.00019 1.61804 A5 2.10271 0.00004 0.00000 -0.00015 -0.00015 2.10256 A6 2.08967 -0.00001 0.00000 -0.00018 -0.00018 2.08949 A7 1.74047 0.00008 0.00000 0.00151 0.00151 1.74198 A8 2.02248 -0.00003 0.00000 -0.00067 -0.00067 2.02181 A9 1.61809 -0.00004 0.00000 0.00072 0.00072 1.61881 A10 2.10422 -0.00010 0.00000 -0.00177 -0.00177 2.10245 A11 2.08870 0.00007 0.00000 0.00034 0.00034 2.08904 A12 1.70260 -0.00001 0.00000 0.00019 0.00019 1.70280 A13 1.74088 0.00008 0.00000 0.00069 0.00069 1.74157 A14 2.02162 0.00001 0.00000 0.00078 0.00078 2.02240 A15 2.06133 0.00004 0.00000 0.00042 0.00042 2.06174 A16 2.10111 -0.00002 0.00000 0.00021 0.00021 2.10132 A17 2.10812 -0.00002 0.00000 -0.00063 -0.00063 2.10749 A18 1.56578 -0.00007 0.00000 -0.00140 -0.00140 1.56438 A19 1.87458 0.00002 0.00000 0.00029 0.00029 1.87487 A20 1.73656 0.00009 0.00000 0.00125 0.00125 1.73781 A21 2.19831 0.00008 0.00000 0.00060 0.00060 2.19891 A22 1.30482 -0.00005 0.00000 -0.00071 -0.00071 1.30411 A23 2.10195 -0.00003 0.00000 -0.00034 -0.00034 2.10161 A24 2.31564 0.00002 0.00000 0.00005 0.00005 2.31569 A25 1.86753 -0.00006 0.00000 -0.00023 -0.00023 1.86730 A26 1.56283 0.00005 0.00000 0.00053 0.00053 1.56335 A27 1.87601 -0.00001 0.00000 -0.00056 -0.00056 1.87545 A28 1.56263 -0.00002 0.00000 0.00136 0.00137 1.56400 A29 1.73741 0.00005 0.00000 0.00144 0.00144 1.73884 A30 2.19892 0.00005 0.00000 -0.00026 -0.00026 2.19866 A31 1.86725 -0.00001 0.00000 -0.00007 -0.00007 1.86718 A32 2.10225 -0.00005 0.00000 -0.00083 -0.00083 2.10142 A33 1.92361 0.00005 0.00000 0.00064 0.00064 1.92425 A34 1.87300 -0.00006 0.00000 -0.00009 -0.00009 1.87291 A35 1.98155 0.00005 0.00000 -0.00038 -0.00038 1.98118 A36 1.85519 0.00000 0.00000 -0.00011 -0.00011 1.85508 A37 1.92103 -0.00009 0.00000 -0.00085 -0.00085 1.92018 A38 1.90448 0.00005 0.00000 0.00083 0.00083 1.90530 A39 1.98140 -0.00001 0.00000 -0.00011 -0.00012 1.98128 A40 1.92490 0.00002 0.00000 -0.00094 -0.00094 1.92396 A41 1.87221 0.00002 0.00000 0.00104 0.00104 1.87325 A42 1.92091 -0.00006 0.00000 -0.00070 -0.00070 1.92021 A43 1.90439 0.00007 0.00000 0.00088 0.00088 1.90527 A44 1.85501 -0.00003 0.00000 -0.00009 -0.00009 1.85493 A45 1.90302 0.00007 0.00000 0.00026 0.00026 1.90329 A46 2.35361 -0.00002 0.00000 -0.00004 -0.00004 2.35357 A47 2.02654 -0.00005 0.00000 -0.00022 -0.00022 2.02632 A48 1.90319 0.00004 0.00000 0.00013 0.00013 1.90332 A49 2.35363 -0.00001 0.00000 -0.00003 -0.00003 2.35360 A50 2.02636 -0.00003 0.00000 -0.00010 -0.00010 2.02626 A51 1.88367 -0.00003 0.00000 -0.00014 -0.00014 1.88354 D1 -1.19682 -0.00004 0.00000 -0.00007 -0.00007 -1.19689 D2 -2.94850 0.00003 0.00000 -0.00142 -0.00142 -2.94992 D3 0.59762 0.00005 0.00000 0.00155 0.00155 0.59916 D4 1.77508 -0.00004 0.00000 0.00020 0.00020 1.77528 D5 0.02339 0.00002 0.00000 -0.00114 -0.00114 0.02225 D6 -2.71367 0.00004 0.00000 0.00182 0.00182 -2.71185 D7 -0.00040 -0.00001 0.00000 0.00049 0.00049 0.00009 D8 2.97248 -0.00002 0.00000 0.00041 0.00041 2.97289 D9 -2.97309 0.00001 0.00000 0.00040 0.00040 -2.97268 D10 -0.00021 -0.00001 0.00000 0.00032 0.00032 0.00011 D11 -1.19487 0.00002 0.00000 0.00134 0.00134 -1.19353 D12 1.03672 0.00008 0.00000 0.00151 0.00151 1.03822 D13 2.97915 0.00006 0.00000 0.00184 0.00184 2.98099 D14 2.98021 0.00003 0.00000 0.00133 0.00133 2.98154 D15 -1.07138 0.00009 0.00000 0.00149 0.00149 -1.06989 D16 0.87104 0.00006 0.00000 0.00183 0.00183 0.87288 D17 -0.56942 -0.00011 0.00000 -0.00342 -0.00342 -0.57284 D18 -2.73434 -0.00003 0.00000 -0.00168 -0.00168 -2.73602 D19 1.53578 -0.00001 0.00000 -0.00167 -0.00167 1.53411 D20 1.15522 -0.00008 0.00000 -0.00278 -0.00278 1.15244 D21 -1.00970 0.00000 0.00000 -0.00104 -0.00104 -1.01074 D22 -3.02278 0.00002 0.00000 -0.00103 -0.00103 -3.02380 D23 2.95875 -0.00011 0.00000 -0.00070 -0.00070 2.95805 D24 0.79383 -0.00003 0.00000 0.00104 0.00104 0.79486 D25 -1.21924 -0.00001 0.00000 0.00105 0.00105 -1.21819 D26 1.19590 0.00002 0.00000 0.00019 0.00019 1.19609 D27 -1.77627 0.00004 0.00000 0.00020 0.00020 -1.77608 D28 2.94845 -0.00003 0.00000 0.00058 0.00058 2.94902 D29 -0.02373 -0.00002 0.00000 0.00058 0.00058 -0.02314 D30 -0.59876 -0.00006 0.00000 -0.00109 -0.00109 -0.59986 D31 2.71225 -0.00005 0.00000 -0.00109 -0.00109 2.71116 D32 -1.03484 -0.00012 0.00000 0.00053 0.00053 -1.03430 D33 1.19651 -0.00008 0.00000 0.00066 0.00065 1.19716 D34 -2.97773 -0.00012 0.00000 0.00020 0.00020 -2.97753 D35 3.13095 -0.00001 0.00000 0.00218 0.00218 3.13313 D36 -0.92089 0.00003 0.00000 0.00230 0.00230 -0.91859 D37 1.18806 -0.00001 0.00000 0.00184 0.00184 1.18990 D38 1.07231 -0.00004 0.00000 0.00115 0.00115 1.07346 D39 -2.97953 0.00000 0.00000 0.00127 0.00127 -2.97826 D40 -0.87058 -0.00004 0.00000 0.00082 0.00082 -0.86977 D41 2.73947 0.00002 0.00000 -0.00160 -0.00160 2.73787 D42 -1.53067 0.00000 0.00000 -0.00145 -0.00145 -1.53212 D43 0.57528 0.00006 0.00000 -0.00071 -0.00071 0.57457 D44 1.01500 0.00000 0.00000 -0.00296 -0.00296 1.01205 D45 3.02805 -0.00002 0.00000 -0.00280 -0.00280 3.02525 D46 -1.14919 0.00004 0.00000 -0.00206 -0.00206 -1.15125 D47 -0.78919 -0.00004 0.00000 -0.00377 -0.00377 -0.79297 D48 1.22385 -0.00005 0.00000 -0.00362 -0.00362 1.22023 D49 -2.95339 0.00001 0.00000 -0.00288 -0.00288 -2.95626 D50 -0.00128 0.00002 0.00000 -0.00081 -0.00081 -0.00209 D51 -1.79209 0.00003 0.00000 -0.00203 -0.00203 -1.79412 D52 1.85127 0.00007 0.00000 0.00055 0.00055 1.85182 D53 1.79224 -0.00002 0.00000 -0.00214 -0.00214 1.79010 D54 0.00144 -0.00001 0.00000 -0.00336 -0.00336 -0.00193 D55 -2.63839 0.00003 0.00000 -0.00078 -0.00078 -2.63917 D56 -0.00763 -0.00005 0.00000 -0.00167 -0.00167 -0.00930 D57 -1.79843 -0.00004 0.00000 -0.00290 -0.00290 -1.80133 D58 1.84492 0.00000 0.00000 -0.00031 -0.00031 1.84461 D59 -1.85242 -0.00007 0.00000 -0.00224 -0.00224 -1.85466 D60 2.63996 -0.00006 0.00000 -0.00346 -0.00346 2.63650 D61 0.00013 -0.00002 0.00000 -0.00088 -0.00088 -0.00075 D62 -1.93953 -0.00001 0.00000 0.00155 0.00155 -1.93798 D63 1.20420 -0.00001 0.00000 0.00236 0.00236 1.20656 D64 2.68034 0.00002 0.00000 0.00252 0.00252 2.68286 D65 -0.45912 0.00003 0.00000 0.00334 0.00334 -0.45578 D66 0.00846 0.00003 0.00000 0.00229 0.00229 0.01075 D67 -3.13100 0.00004 0.00000 0.00311 0.00311 -3.12790 D68 -2.34676 0.00001 0.00000 0.00208 0.00208 -2.34468 D69 0.79696 0.00001 0.00000 0.00289 0.00289 0.79985 D70 1.94111 0.00001 0.00000 -0.00087 -0.00087 1.94024 D71 -1.20337 0.00000 0.00000 -0.00065 -0.00065 -1.20403 D72 -0.00868 0.00000 0.00000 -0.00081 -0.00081 -0.00949 D73 3.13002 -0.00001 0.00000 -0.00059 -0.00059 3.12943 D74 -2.68190 0.00001 0.00000 0.00143 0.00142 -2.68047 D75 0.45680 0.00000 0.00000 0.00164 0.00164 0.45845 D76 -0.00376 0.00004 0.00000 0.00261 0.00261 -0.00115 D77 2.16332 0.00001 0.00000 0.00075 0.00075 2.16407 D78 -2.09071 -0.00002 0.00000 0.00075 0.00075 -2.08996 D79 -2.16935 0.00001 0.00000 0.00270 0.00270 -2.16666 D80 -0.00227 -0.00002 0.00000 0.00084 0.00084 -0.00144 D81 2.02688 -0.00005 0.00000 0.00084 0.00084 2.02772 D82 2.08435 0.00004 0.00000 0.00283 0.00283 2.08718 D83 -2.03175 0.00001 0.00000 0.00097 0.00097 -2.03078 D84 -0.00260 -0.00003 0.00000 0.00098 0.00098 -0.00162 D85 -0.01389 -0.00003 0.00000 -0.00280 -0.00279 -0.01669 D86 3.12602 -0.00003 0.00000 -0.00344 -0.00344 3.12258 D87 0.01397 0.00002 0.00000 0.00224 0.00224 0.01622 D88 -3.12534 0.00003 0.00000 0.00207 0.00207 -3.12327 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.009465 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-3.600661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533161 -0.519134 -0.516991 2 6 0 -1.648562 -1.189280 0.327548 3 6 0 -1.566372 1.520084 0.282376 4 6 0 -2.490661 0.876823 -0.540043 5 1 0 -3.129472 -1.070242 -1.258298 6 1 0 -3.053339 1.438073 -1.299850 7 6 0 0.078282 -0.610711 -0.852862 8 1 0 -0.269331 -1.254669 -1.664141 9 6 0 0.122066 0.798671 -0.874335 10 1 0 -0.184178 1.437707 -1.705975 11 1 0 -1.371158 2.598730 0.166771 12 1 0 -1.519476 -2.281224 0.248882 13 6 0 -1.230154 0.937313 1.611588 14 1 0 -0.220888 1.297856 1.950440 15 1 0 -1.975261 1.341678 2.352905 16 6 0 -1.275451 -0.583911 1.636706 17 1 0 -0.288590 -0.992546 1.986825 18 1 0 -2.041352 -0.918539 2.391452 19 6 0 1.163985 -1.065635 0.057599 20 6 0 1.234163 1.212714 0.023767 21 8 0 1.830785 0.062057 0.577971 22 8 0 1.578560 -2.152501 0.427131 23 8 0 1.714748 2.282488 0.361899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394582 0.000000 3 C 2.394176 2.710987 0.000000 4 C 1.396793 2.393873 1.394442 0.000000 5 H 1.099474 2.173056 3.395107 2.171412 0.000000 6 H 2.171201 3.394821 2.172840 1.099507 2.509815 7 C 2.634546 2.170276 2.921290 2.984975 3.265767 8 H 2.642327 2.423505 3.629118 3.277371 2.894673 9 C 2.985722 2.920889 2.170078 2.635185 3.769982 10 H 3.280340 3.630523 2.422971 2.644590 3.894224 11 H 3.396889 3.801555 1.102247 2.172058 4.310898 12 H 2.172345 1.102358 3.801746 3.396890 2.515980 13 C 2.889622 2.519172 1.489789 2.494405 3.984211 14 H 3.838786 3.295130 2.154565 3.395828 4.935965 15 H 3.465570 3.257999 2.118044 2.975042 4.493368 16 C 2.494883 1.489825 2.519055 2.889414 3.472025 17 H 3.395779 2.154397 3.294114 3.837801 4.313638 18 H 2.976649 2.118321 3.258940 3.466824 3.811521 19 C 3.781231 2.828177 3.767137 4.181717 4.490588 20 C 4.181441 3.764567 2.829196 3.782198 5.088899 21 O 4.536602 3.705997 3.708625 4.537477 5.409079 22 O 4.523881 3.369277 4.837296 5.164377 5.116397 23 O 5.163939 4.833860 3.369470 4.524915 6.110017 6 7 8 9 10 6 H 0.000000 7 C 3.768867 0.000000 8 H 3.890278 1.092561 0.000000 9 C 3.266970 1.410225 2.234544 0.000000 10 H 2.897762 2.234435 2.694047 1.092601 0.000000 11 H 2.515518 3.666201 4.406239 2.560045 2.502813 12 H 4.310972 2.560720 2.505262 3.666338 4.408507 13 C 3.471489 3.190909 4.056891 2.833290 3.514355 14 H 4.313563 3.404502 4.425260 2.888972 3.659274 15 H 3.809746 4.278528 5.078176 3.886993 4.437535 16 C 3.984051 2.833948 3.515364 3.189030 4.056024 17 H 4.934975 2.888636 3.660414 3.400491 4.421969 18 H 4.494825 3.887567 4.438567 4.277213 5.078376 19 C 5.088914 1.488169 2.248225 2.330179 3.345812 20 C 4.492819 2.330111 3.346267 1.488214 2.248182 21 O 5.410573 2.360332 3.342352 2.360406 3.341990 22 O 6.109760 2.503265 2.931590 3.539012 4.532878 23 O 5.119482 3.538964 4.533529 2.503323 2.931839 11 12 13 14 15 11 H 0.000000 12 H 4.882898 0.000000 13 C 2.206283 3.507087 0.000000 14 H 2.489352 4.170306 1.124024 0.000000 15 H 2.593126 4.214271 1.126165 1.800479 0.000000 16 C 3.507003 2.206010 1.522106 2.179811 2.170384 17 H 4.169150 2.489221 2.179840 2.291691 2.903012 18 H 4.215394 2.592272 2.170350 2.901894 2.261512 19 C 4.457178 2.952154 3.486917 3.329686 4.573670 20 C 2.954520 4.454303 2.944466 2.415883 3.967609 21 O 4.105634 4.101649 3.347206 2.760477 4.390195 22 O 5.598465 3.105828 4.340364 4.178929 5.342990 23 O 3.108198 5.594680 3.470398 2.690659 4.297138 16 17 18 19 20 16 C 0.000000 17 H 1.124038 0.000000 18 H 1.126154 1.800381 0.000000 19 C 2.945588 2.416037 3.967706 0.000000 20 C 3.482470 3.321980 4.569154 2.279681 0.000000 21 O 3.344682 2.754780 4.386767 1.409645 1.409649 22 O 3.474036 2.695253 4.299416 1.220535 3.406756 23 O 4.333897 4.168884 5.336098 3.406738 1.220537 21 22 23 21 O 0.000000 22 O 2.233974 0.000000 23 O 2.233935 4.437559 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 -2.305504 -0.702963 -0.662132 2 6 0 -1.368203 -1.356516 0.137363 3 6 0 -1.373082 1.354460 0.131390 4 6 0 -2.307857 0.693825 -0.664994 5 1 0 -2.912465 -1.262163 -1.388588 6 1 0 -2.916929 1.247642 -1.393852 7 6 0 0.292549 -0.706004 -1.099098 8 1 0 -0.065814 -1.349023 -1.906434 9 6 0 0.291118 0.704220 -1.100221 10 1 0 -0.067070 1.345021 -1.909451 11 1 0 -1.216517 2.440357 0.025254 12 1 0 -1.207982 -2.442520 0.036773 13 6 0 -0.967445 0.763689 1.437498 14 1 0 0.042354 1.151460 1.743061 15 1 0 -1.695615 1.133269 2.213014 16 6 0 -0.963866 -0.758410 1.440574 17 1 0 0.048184 -1.140222 1.746242 18 1 0 -1.689041 -1.128226 2.218764 19 6 0 1.426489 -1.138974 -0.238073 20 6 0 1.423609 1.140704 -0.238986 21 8 0 2.077155 0.001891 0.273941 22 8 0 1.889051 -2.217210 0.098304 23 8 0 1.883051 2.220345 0.097167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200506 0.8808614 0.6754139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5587765158 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=895364. SCF Done: E(RAM1) = -0.504195254509E-01 A.U. after 12 cycles Convg = 0.3989D-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 0.000165813 0.000074748 0.000189001 2 6 -0.000064035 -0.000001764 -0.000083574 3 6 0.000041586 -0.000084143 -0.000020525 4 6 -0.000018801 -0.000087662 -0.000064091 5 1 -0.000018824 0.000024533 0.000017660 6 1 -0.000013608 -0.000016038 0.000009338 7 6 -0.000043969 0.000018110 0.000069252 8 1 0.000028164 0.000008520 -0.000026814 9 6 -0.000024557 -0.000016434 -0.000001009 10 1 0.000000941 -0.000009586 0.000003747 11 1 0.000013707 -0.000000521 0.000031297 12 1 0.000016492 0.000071325 -0.000017341 13 6 -0.000023138 -0.000004130 -0.000019319 14 1 -0.000011921 0.000010727 -0.000000631 15 1 0.000002706 -0.000013873 0.000006602 16 6 -0.000020940 0.000010173 -0.000060990 17 1 -0.000003823 -0.000000415 0.000001834 18 1 -0.000012038 0.000009117 -0.000016855 19 6 -0.000010183 0.000027919 0.000008741 20 6 -0.000002294 -0.000025114 -0.000001137 21 8 -0.000000170 0.000000909 -0.000021138 22 8 -0.000006120 0.000001837 0.000006285 23 8 0.000005010 0.000001763 -0.000010336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189001 RMS 0.000043070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169493 RMS 0.000022980 Search for a saddle point. Step number 46 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 11 19 20 23 24 27 29 35 36 43 44 45 46 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 0 0 Eigenvalues --- -0.08268 0.00146 0.00283 0.00743 0.00807 Eigenvalues --- 0.01013 0.01214 0.01666 0.01771 0.01929 Eigenvalues --- 0.02297 0.02609 0.02934 0.03009 0.03204 Eigenvalues --- 0.03380 0.03486 0.03574 0.03649 0.03692 Eigenvalues --- 0.03831 0.04030 0.04204 0.04816 0.06351 Eigenvalues --- 0.07002 0.07027 0.07214 0.07458 0.08079 Eigenvalues --- 0.08951 0.09280 0.10478 0.10776 0.12310 Eigenvalues --- 0.13618 0.14442 0.16022 0.17087 0.24136 Eigenvalues --- 0.26374 0.29537 0.29699 0.30574 0.30946 Eigenvalues --- 0.31931 0.31964 0.32182 0.32293 0.32547 Eigenvalues --- 0.33181 0.35544 0.37051 0.37188 0.37554 Eigenvalues --- 0.39919 0.41108 0.47488 0.48210 0.58311 Eigenvalues --- 0.63678 1.18674 1.19499 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57836 -0.48096 -0.24093 -0.14071 0.12611 D55 D74 R13 D6 R2 1 0.12459 0.11965 0.11872 0.11385 -0.10866 RFO step: Lambda0=2.331714249D-08 Lambda=-5.72896790D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107572 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63538 -0.00017 0.00000 -0.00044 -0.00044 2.63493 R2 2.63956 -0.00012 0.00000 -0.00007 -0.00007 2.63948 R3 2.07771 -0.00001 0.00000 0.00003 0.00003 2.07774 R4 4.10123 -0.00001 0.00000 0.00032 0.00032 4.10155 R5 2.08316 -0.00005 0.00000 -0.00023 -0.00023 2.08292 R6 2.81536 -0.00008 0.00000 -0.00014 -0.00014 2.81522 R7 2.63511 -0.00002 0.00000 -0.00015 -0.00015 2.63497 R8 4.10085 -0.00003 0.00000 0.00033 0.00033 4.10118 R9 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R10 2.81529 -0.00004 0.00000 -0.00002 -0.00002 2.81527 R11 2.07777 -0.00001 0.00000 -0.00004 -0.00004 2.07772 R12 2.06464 0.00001 0.00000 0.00003 0.00003 2.06467 R13 2.66494 -0.00006 0.00000 -0.00023 -0.00023 2.66471 R14 4.83906 -0.00004 0.00000 -0.00041 -0.00041 4.83864 R15 2.81223 -0.00001 0.00000 0.00001 0.00001 2.81224 R16 2.06472 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R17 2.81232 -0.00001 0.00000 -0.00002 -0.00002 2.81230 R18 2.12410 -0.00001 0.00000 0.00001 0.00001 2.12411 R19 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12814 R20 2.87636 -0.00004 0.00000 -0.00010 -0.00010 2.87626 R21 2.12412 0.00000 0.00000 -0.00002 -0.00002 2.12410 R22 2.12812 -0.00001 0.00000 0.00003 0.00003 2.12815 R23 2.66384 -0.00002 0.00000 -0.00002 -0.00002 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66385 -0.00002 0.00000 -0.00003 -0.00003 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06115 0.00008 0.00000 0.00040 0.00040 2.06155 A2 2.10769 -0.00001 0.00000 0.00010 0.00010 2.10779 A3 2.10171 -0.00006 0.00000 -0.00046 -0.00046 2.10125 A4 1.61804 0.00000 0.00000 0.00014 0.00014 1.61818 A5 2.10256 0.00001 0.00000 0.00030 0.00030 2.10286 A6 2.08949 -0.00002 0.00000 -0.00034 -0.00034 2.08915 A7 1.74198 0.00001 0.00000 -0.00012 -0.00012 1.74186 A8 2.02181 0.00001 0.00000 0.00016 0.00016 2.02198 A9 1.61881 0.00000 0.00000 -0.00022 -0.00022 1.61860 A10 2.10245 0.00002 0.00000 0.00034 0.00034 2.10279 A11 2.08904 -0.00002 0.00000 0.00015 0.00015 2.08919 A12 1.70280 -0.00001 0.00000 0.00012 0.00012 1.70291 A13 1.74157 0.00002 0.00000 -0.00004 -0.00004 1.74153 A14 2.02240 -0.00001 0.00000 -0.00042 -0.00042 2.02197 A15 2.06174 -0.00004 0.00000 -0.00020 -0.00020 2.06154 A16 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10129 A17 2.10749 0.00004 0.00000 0.00027 0.00027 2.10776 A18 1.56438 0.00001 0.00000 0.00001 0.00001 1.56440 A19 1.87487 0.00000 0.00000 0.00029 0.00029 1.87516 A20 1.73781 0.00000 0.00000 -0.00002 -0.00002 1.73779 A21 2.19891 -0.00001 0.00000 -0.00021 -0.00021 2.19871 A22 1.30411 0.00001 0.00000 -0.00034 -0.00033 1.30377 A23 2.10161 0.00000 0.00000 0.00006 0.00006 2.10166 A24 2.31569 -0.00001 0.00000 0.00030 0.00030 2.31599 A25 1.86730 0.00000 0.00000 0.00001 0.00001 1.86731 A26 1.56335 0.00000 0.00000 0.00038 0.00038 1.56373 A27 1.87545 -0.00001 0.00000 -0.00025 -0.00025 1.87520 A28 1.56400 0.00001 0.00000 0.00007 0.00007 1.56407 A29 1.73884 0.00001 0.00000 -0.00025 -0.00025 1.73860 A30 2.19866 0.00000 0.00000 0.00011 0.00011 2.19876 A31 1.86718 0.00000 0.00000 0.00004 0.00004 1.86722 A32 2.10142 0.00000 0.00000 0.00005 0.00005 2.10147 A33 1.92425 0.00000 0.00000 -0.00012 -0.00012 1.92413 A34 1.87291 0.00001 0.00000 0.00017 0.00017 1.87308 A35 1.98118 -0.00002 0.00000 0.00006 0.00006 1.98124 A36 1.85508 -0.00001 0.00000 -0.00011 -0.00011 1.85497 A37 1.92018 0.00001 0.00000 0.00009 0.00009 1.92027 A38 1.90530 0.00000 0.00000 -0.00010 -0.00010 1.90520 A39 1.98128 0.00001 0.00000 0.00004 0.00004 1.98132 A40 1.92396 0.00000 0.00000 0.00016 0.00016 1.92411 A41 1.87325 -0.00001 0.00000 -0.00028 -0.00028 1.87297 A42 1.92021 0.00000 0.00000 0.00006 0.00006 1.92027 A43 1.90527 0.00000 0.00000 -0.00010 -0.00010 1.90517 A44 1.85493 0.00001 0.00000 0.00012 0.00012 1.85505 A45 1.90329 0.00000 0.00000 0.00000 0.00000 1.90328 A46 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A47 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02632 A48 1.90332 0.00000 0.00000 -0.00001 -0.00001 1.90331 A49 2.35360 0.00000 0.00000 -0.00004 -0.00004 2.35356 A50 2.02626 0.00000 0.00000 0.00006 0.00006 2.02631 A51 1.88354 -0.00001 0.00000 -0.00003 -0.00003 1.88350 D1 -1.19689 0.00001 0.00000 0.00031 0.00031 -1.19658 D2 -2.94992 0.00001 0.00000 0.00056 0.00056 -2.94936 D3 0.59916 0.00002 0.00000 0.00020 0.00020 0.59936 D4 1.77528 0.00001 0.00000 0.00050 0.00050 1.77578 D5 0.02225 0.00001 0.00000 0.00075 0.00075 0.02300 D6 -2.71185 0.00002 0.00000 0.00038 0.00038 -2.71147 D7 0.00009 -0.00001 0.00000 0.00001 0.00001 0.00011 D8 2.97289 0.00001 0.00000 0.00030 0.00030 2.97318 D9 -2.97268 -0.00002 0.00000 -0.00023 -0.00023 -2.97291 D10 0.00011 0.00000 0.00000 0.00005 0.00005 0.00016 D11 -1.19353 -0.00002 0.00000 -0.00125 -0.00125 -1.19478 D12 1.03822 -0.00002 0.00000 -0.00140 -0.00140 1.03682 D13 2.98099 -0.00002 0.00000 -0.00131 -0.00131 2.97968 D14 2.98154 0.00001 0.00000 -0.00091 -0.00091 2.98062 D15 -1.06989 0.00000 0.00000 -0.00106 -0.00106 -1.07095 D16 0.87288 0.00000 0.00000 -0.00097 -0.00098 0.87190 D17 -0.57284 0.00000 0.00000 -0.00085 -0.00085 -0.57369 D18 -2.73602 0.00000 0.00000 -0.00108 -0.00108 -2.73710 D19 1.53411 -0.00001 0.00000 -0.00115 -0.00115 1.53296 D20 1.15244 0.00000 0.00000 -0.00085 -0.00085 1.15159 D21 -1.01074 -0.00001 0.00000 -0.00107 -0.00107 -1.01182 D22 -3.02380 -0.00001 0.00000 -0.00114 -0.00114 -3.02494 D23 2.95805 0.00001 0.00000 -0.00124 -0.00124 2.95680 D24 0.79486 0.00000 0.00000 -0.00147 -0.00147 0.79339 D25 -1.21819 0.00000 0.00000 -0.00154 -0.00154 -1.21973 D26 1.19609 0.00001 0.00000 0.00027 0.00027 1.19636 D27 -1.77608 0.00000 0.00000 0.00001 0.00001 -1.77607 D28 2.94902 0.00001 0.00000 0.00032 0.00032 2.94935 D29 -0.02314 0.00000 0.00000 0.00007 0.00007 -0.02307 D30 -0.59986 -0.00001 0.00000 0.00041 0.00041 -0.59945 D31 2.71116 -0.00002 0.00000 0.00016 0.00016 2.71131 D32 -1.03430 0.00001 0.00000 -0.00122 -0.00122 -1.03552 D33 1.19716 0.00001 0.00000 -0.00113 -0.00113 1.19604 D34 -2.97753 0.00001 0.00000 -0.00108 -0.00108 -2.97861 D35 3.13313 -0.00001 0.00000 -0.00154 -0.00154 3.13159 D36 -0.91859 -0.00001 0.00000 -0.00145 -0.00145 -0.92004 D37 1.18990 -0.00001 0.00000 -0.00141 -0.00141 1.18850 D38 1.07346 0.00000 0.00000 -0.00112 -0.00112 1.07234 D39 -2.97826 0.00000 0.00000 -0.00103 -0.00103 -2.97929 D40 -0.86977 0.00000 0.00000 -0.00099 -0.00099 -0.87075 D41 2.73787 0.00001 0.00000 -0.00102 -0.00102 2.73685 D42 -1.53212 0.00001 0.00000 -0.00112 -0.00112 -1.53324 D43 0.57457 0.00001 0.00000 -0.00109 -0.00109 0.57348 D44 1.01205 0.00000 0.00000 -0.00078 -0.00078 1.01126 D45 3.02525 0.00000 0.00000 -0.00088 -0.00088 3.02437 D46 -1.15125 0.00000 0.00000 -0.00086 -0.00086 -1.15210 D47 -0.79297 0.00000 0.00000 -0.00077 -0.00077 -0.79374 D48 1.22023 0.00000 0.00000 -0.00087 -0.00087 1.21936 D49 -2.95626 0.00000 0.00000 -0.00084 -0.00084 -2.95711 D50 -0.00209 0.00000 0.00000 0.00136 0.00136 -0.00073 D51 -1.79412 0.00000 0.00000 0.00142 0.00142 -1.79270 D52 1.85182 0.00000 0.00000 0.00100 0.00100 1.85282 D53 1.79010 0.00001 0.00000 0.00151 0.00151 1.79162 D54 -0.00193 0.00001 0.00000 0.00157 0.00157 -0.00036 D55 -2.63917 0.00001 0.00000 0.00115 0.00115 -2.63802 D56 -0.00930 0.00001 0.00000 0.00201 0.00201 -0.00729 D57 -1.80133 0.00001 0.00000 0.00206 0.00206 -1.79927 D58 1.84461 0.00001 0.00000 0.00165 0.00165 1.84626 D59 -1.85466 0.00000 0.00000 0.00127 0.00127 -1.85339 D60 2.63650 0.00000 0.00000 0.00132 0.00132 2.63782 D61 -0.00075 0.00001 0.00000 0.00091 0.00091 0.00016 D62 -1.93798 -0.00001 0.00000 -0.00100 -0.00100 -1.93898 D63 1.20656 0.00000 0.00000 -0.00096 -0.00096 1.20560 D64 2.68286 -0.00002 0.00000 -0.00101 -0.00101 2.68185 D65 -0.45578 -0.00001 0.00000 -0.00097 -0.00097 -0.45676 D66 0.01075 -0.00001 0.00000 -0.00070 -0.00070 0.01006 D67 -3.12790 0.00000 0.00000 -0.00065 -0.00065 -3.12855 D68 -2.34468 0.00000 0.00000 -0.00119 -0.00119 -2.34587 D69 0.79985 0.00000 0.00000 -0.00115 -0.00115 0.79871 D70 1.94024 -0.00001 0.00000 -0.00120 -0.00120 1.93904 D71 -1.20403 -0.00002 0.00000 -0.00163 -0.00163 -1.20566 D72 -0.00949 0.00000 0.00000 -0.00084 -0.00084 -0.01033 D73 3.12943 0.00000 0.00000 -0.00127 -0.00127 3.12816 D74 -2.68047 0.00000 0.00000 -0.00125 -0.00125 -2.68172 D75 0.45845 0.00000 0.00000 -0.00168 -0.00168 0.45677 D76 -0.00115 0.00000 0.00000 0.00132 0.00132 0.00017 D77 2.16407 0.00000 0.00000 0.00160 0.00160 2.16567 D78 -2.08996 0.00001 0.00000 0.00172 0.00172 -2.08824 D79 -2.16666 0.00000 0.00000 0.00136 0.00136 -2.16529 D80 -0.00144 0.00000 0.00000 0.00164 0.00164 0.00021 D81 2.02772 0.00001 0.00000 0.00176 0.00176 2.02949 D82 2.08718 0.00000 0.00000 0.00150 0.00150 2.08869 D83 -2.03078 0.00000 0.00000 0.00178 0.00178 -2.02900 D84 -0.00162 0.00001 0.00000 0.00190 0.00190 0.00028 D85 -0.01669 0.00001 0.00000 0.00017 0.00017 -0.01652 D86 3.12258 0.00000 0.00000 0.00014 0.00014 3.12272 D87 0.01622 0.00000 0.00000 0.00040 0.00040 0.01662 D88 -3.12327 0.00000 0.00000 0.00074 0.00074 -3.12253 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005500 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-2.747935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533095 -0.518878 -0.516993 2 6 0 -1.648901 -1.189589 0.327135 3 6 0 -1.566152 1.519823 0.282771 4 6 0 -2.490517 0.877041 -0.539808 5 1 0 -3.129763 -1.069388 -1.258481 6 1 0 -3.053371 1.438427 -1.299352 7 6 0 0.078565 -0.610656 -0.852499 8 1 0 -0.268247 -1.255077 -1.663771 9 6 0 0.121957 0.798601 -0.874866 10 1 0 -0.185043 1.437131 -1.706586 11 1 0 -1.370685 2.598517 0.167981 12 1 0 -1.519596 -2.281342 0.247891 13 6 0 -1.229536 0.936465 1.611614 14 1 0 -0.219736 1.296177 1.949773 15 1 0 -1.973674 1.341238 2.353676 16 6 0 -1.276128 -0.584671 1.636511 17 1 0 -0.289961 -0.994231 1.987471 18 1 0 -2.043118 -0.918638 2.390464 19 6 0 1.163874 -1.064692 0.058880 20 6 0 1.234222 1.213561 0.022589 21 8 0 1.830645 0.063495 0.578184 22 8 0 1.578183 -2.151188 0.429796 23 8 0 1.715261 2.283675 0.358989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394347 0.000000 3 C 2.393931 2.711038 0.000000 4 C 1.396755 2.393923 1.394365 0.000000 5 H 1.099491 2.172919 3.394754 2.171109 0.000000 6 H 2.171133 3.394770 2.172914 1.099485 2.509312 7 C 2.634721 2.170446 2.921109 2.985163 3.266285 8 H 2.643222 2.423675 3.629553 3.278369 2.896034 9 C 2.985486 2.921240 2.170253 2.635040 3.769645 10 H 3.279398 3.630228 2.423189 2.643914 3.892918 11 H 3.396843 3.801642 1.102254 2.172204 4.310764 12 H 2.172212 1.102236 3.801610 3.396843 2.516074 13 C 2.889335 2.519098 1.489779 2.494437 3.983937 14 H 3.838097 3.294617 2.154473 3.395605 4.935287 15 H 3.466082 3.258440 2.118163 2.975710 4.493923 16 C 2.494368 1.489749 2.519052 2.889240 3.471584 17 H 3.395578 2.154437 3.294713 3.838130 4.313505 18 H 2.975431 2.118053 3.258214 3.465707 3.810292 19 C 3.781153 2.828296 3.766018 4.181306 4.491189 20 C 4.181527 3.765670 2.829061 3.781959 5.088945 21 O 4.536606 3.706815 3.707613 4.536981 5.409474 22 O 4.523655 3.368870 4.835782 5.163780 5.117160 23 O 5.164318 4.835511 3.370008 4.524933 6.110115 6 7 8 9 10 6 H 0.000000 7 C 3.769276 0.000000 8 H 3.891617 1.092574 0.000000 9 C 3.266844 1.410103 2.234329 0.000000 10 H 2.897093 2.234365 2.693833 1.092578 0.000000 11 H 2.516010 3.666129 4.406912 2.560314 2.503712 12 H 4.310813 2.560501 2.504704 3.666241 4.407726 13 C 3.471608 3.190072 4.056485 2.833394 3.514553 14 H 4.313530 3.402606 4.423681 2.888412 3.659240 15 H 3.810486 4.277983 5.078308 3.887108 4.437807 16 C 3.983818 2.833909 3.515271 3.189843 4.056408 17 H 4.935328 2.889355 3.660612 3.402484 4.423639 18 H 4.493452 3.887570 4.438488 4.277714 5.078180 19 C 5.088767 1.488172 2.248276 2.330093 3.345977 20 C 4.492387 2.330041 3.345952 1.488204 2.248186 21 O 5.410100 2.360322 3.342206 2.360371 3.342162 22 O 6.109548 2.503273 2.931781 3.538926 4.533114 23 O 5.119022 3.538874 4.533059 2.503290 2.931619 11 12 13 14 15 11 H 0.000000 12 H 4.882785 0.000000 13 C 2.205996 3.506872 0.000000 14 H 2.489088 4.169494 1.124029 0.000000 15 H 2.592606 4.214689 1.126162 1.800408 0.000000 16 C 3.506880 2.205955 1.522052 2.179836 2.170258 17 H 4.169694 2.488934 2.179829 2.291794 2.902312 18 H 4.214496 2.592616 2.170238 2.902471 2.261243 19 C 4.455894 2.952451 3.484827 3.326192 4.571520 20 C 2.953774 4.455179 2.944806 2.415545 3.967476 21 O 4.104037 4.102616 3.345857 2.757684 4.388376 22 O 5.596791 3.105843 4.337462 4.174586 5.339855 23 O 3.107841 5.596072 3.472157 2.692576 4.298280 16 17 18 19 20 16 C 0.000000 17 H 1.124028 0.000000 18 H 1.126167 1.800465 0.000000 19 C 2.944987 2.416208 3.967670 0.000000 20 C 3.484285 3.325393 4.571002 2.279628 0.000000 21 O 3.345476 2.757144 4.388049 1.409633 1.409631 22 O 3.472352 2.693485 4.298513 1.220535 3.406709 23 O 4.336805 4.173433 5.339206 3.406707 1.220536 21 22 23 21 O 0.000000 22 O 2.233960 0.000000 23 O 2.233956 4.437546 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 2.306380 0.698889 -0.663230 2 6 0 1.370390 1.355470 0.134909 3 6 0 1.371003 -1.355568 0.133752 4 6 0 2.306749 -0.697866 -0.663782 5 1 0 2.914462 1.255595 -1.390687 6 1 0 2.915221 -1.253716 -1.391559 7 6 0 -0.291914 0.705006 -1.099788 8 1 0 0.066487 1.346776 -1.908118 9 6 0 -0.291974 -0.705097 -1.099696 10 1 0 0.066067 -1.347057 -1.908040 11 1 0 1.212679 -2.441451 0.030040 12 1 0 1.211449 2.441333 0.032127 13 6 0 0.965798 -0.761737 1.438595 14 1 0 -0.045050 -1.146880 1.744031 15 1 0 1.692502 -1.131579 2.215357 16 6 0 0.965590 0.760315 1.439240 17 1 0 -0.045302 1.144914 1.745214 18 1 0 1.692423 1.129664 2.216124 19 6 0 -1.424859 1.139932 -0.238434 20 6 0 -1.425150 -1.139695 -0.238425 21 8 0 -2.076974 0.000202 0.274232 22 8 0 -1.885727 2.218953 0.097750 23 8 0 -1.886425 -2.218593 0.097600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200902 0.8808973 0.6754356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5647048027 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=895364. SCF Done: E(RAM1) = -0.504197909634E-01 A.U. after 19 cycles Convg = 0.3435D-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 -0.000020467 -0.000001630 -0.000013058 2 6 0.000003358 0.000001413 0.000001939 3 6 0.000007892 0.000006695 0.000031720 4 6 -0.000002565 0.000013012 0.000003422 5 1 -0.000006640 -0.000001860 0.000005423 6 1 -0.000004520 0.000000167 -0.000000309 7 6 -0.000002167 -0.000014876 0.000002956 8 1 0.000002319 -0.000008368 0.000003971 9 6 0.000022351 0.000009864 -0.000023047 10 1 0.000000626 0.000000716 -0.000006565 11 1 0.000004254 -0.000003722 -0.000009123 12 1 0.000008222 -0.000008896 -0.000015235 13 6 -0.000006746 0.000013626 -0.000004994 14 1 -0.000006789 0.000002505 0.000004967 15 1 -0.000006139 -0.000002735 -0.000004027 16 6 0.000000032 -0.000011072 0.000017284 17 1 -0.000003577 -0.000000945 0.000002825 18 1 0.000000557 0.000001053 0.000002995 19 6 0.000006695 -0.000002674 -0.000003766 20 6 -0.000001782 0.000010413 0.000002030 21 8 0.000013476 0.000001016 -0.000009357 22 8 -0.000002768 -0.000001456 0.000004684 23 8 -0.000005620 -0.000002243 0.000005264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031720 RMS 0.000008843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027947 RMS 0.000005389 Search for a saddle point. Step number 47 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 11 19 20 23 24 27 29 35 36 42 43 44 45 46 47 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 0 0 0 Eigenvalues --- -0.08314 0.00111 0.00394 0.00768 0.00787 Eigenvalues --- 0.01022 0.01208 0.01656 0.01766 0.01908 Eigenvalues --- 0.02293 0.02590 0.02939 0.03010 0.03206 Eigenvalues --- 0.03379 0.03474 0.03565 0.03649 0.03695 Eigenvalues --- 0.03817 0.04027 0.04217 0.04846 0.06359 Eigenvalues --- 0.07011 0.07035 0.07219 0.07459 0.08005 Eigenvalues --- 0.08964 0.09259 0.10561 0.10789 0.12317 Eigenvalues --- 0.13591 0.14458 0.16046 0.17079 0.24131 Eigenvalues --- 0.26372 0.29544 0.29727 0.30586 0.30948 Eigenvalues --- 0.31935 0.31965 0.32182 0.32294 0.32556 Eigenvalues --- 0.33181 0.35587 0.37047 0.37203 0.37550 Eigenvalues --- 0.39930 0.41108 0.47552 0.48267 0.58478 Eigenvalues --- 0.64017 1.18674 1.19499 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57687 -0.48008 -0.24040 -0.14150 0.12600 D55 D74 R13 D6 D75 1 0.12456 0.12260 0.11805 0.11353 0.11090 RFO step: Lambda0=1.538400594D-09 Lambda=-1.00698259D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056468 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00002 0.00000 0.00007 0.00007 2.63500 R2 2.63948 0.00001 0.00000 0.00003 0.00003 2.63952 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 4.10155 0.00001 0.00000 -0.00038 -0.00038 4.10117 R5 2.08292 0.00001 0.00000 0.00007 0.00007 2.08299 R6 2.81522 0.00002 0.00000 0.00004 0.00004 2.81526 R7 2.63497 0.00001 0.00000 -0.00001 -0.00001 2.63496 R8 4.10118 0.00003 0.00000 0.00050 0.00050 4.10168 R9 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08293 R10 2.81527 -0.00001 0.00000 -0.00004 -0.00004 2.81524 R11 2.07772 0.00000 0.00000 0.00001 0.00001 2.07774 R12 2.06467 0.00000 0.00000 0.00002 0.00002 2.06468 R13 2.66471 0.00002 0.00000 0.00001 0.00001 2.66472 R14 4.83864 0.00000 0.00000 -0.00054 -0.00054 4.83811 R15 2.81224 0.00001 0.00000 0.00006 0.00006 2.81230 R16 2.06467 0.00001 0.00000 -0.00002 -0.00002 2.06466 R17 2.81230 0.00000 0.00000 -0.00005 -0.00005 2.81225 R18 2.12411 0.00000 0.00000 -0.00001 -0.00001 2.12409 R19 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R20 2.87626 0.00001 0.00000 0.00006 0.00006 2.87632 R21 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R22 2.12815 0.00000 0.00000 0.00001 0.00001 2.12815 R23 2.66382 0.00001 0.00000 -0.00002 -0.00002 2.66380 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30647 R25 2.66382 0.00000 0.00000 0.00001 0.00001 2.66383 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30647 A1 2.06155 -0.00001 0.00000 -0.00010 -0.00010 2.06145 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10778 A3 2.10125 0.00000 0.00000 0.00011 0.00011 2.10136 A4 1.61818 0.00000 0.00000 0.00039 0.00039 1.61858 A5 2.10286 0.00000 0.00000 -0.00015 -0.00015 2.10271 A6 2.08915 -0.00001 0.00000 -0.00003 -0.00003 2.08912 A7 1.74186 0.00001 0.00000 -0.00002 -0.00002 1.74184 A8 2.02198 0.00001 0.00000 0.00008 0.00008 2.02206 A9 1.61860 0.00000 0.00000 -0.00020 -0.00020 1.61839 A10 2.10279 0.00000 0.00000 -0.00004 -0.00004 2.10275 A11 2.08919 0.00000 0.00000 -0.00001 -0.00001 2.08918 A12 1.70291 0.00000 0.00000 -0.00021 -0.00021 1.70270 A13 1.74153 0.00001 0.00000 0.00011 0.00011 1.74164 A14 2.02197 0.00000 0.00000 0.00017 0.00017 2.02214 A15 2.06154 0.00000 0.00000 0.00005 0.00005 2.06159 A16 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A17 2.10776 0.00000 0.00000 -0.00004 -0.00004 2.10772 A18 1.56440 0.00000 0.00000 -0.00018 -0.00018 1.56422 A19 1.87516 0.00000 0.00000 0.00003 0.00003 1.87519 A20 1.73779 0.00001 0.00000 0.00047 0.00047 1.73826 A21 2.19871 0.00001 0.00000 0.00006 0.00006 2.19876 A22 1.30377 -0.00001 0.00000 -0.00056 -0.00056 1.30321 A23 2.10166 0.00000 0.00000 -0.00016 -0.00016 2.10150 A24 2.31599 0.00000 0.00000 0.00012 0.00012 2.31611 A25 1.86731 0.00000 0.00000 -0.00004 -0.00004 1.86727 A26 1.56373 0.00001 0.00000 0.00073 0.00073 1.56446 A27 1.87520 0.00000 0.00000 -0.00006 -0.00006 1.87514 A28 1.56407 0.00000 0.00000 0.00008 0.00008 1.56416 A29 1.73860 0.00000 0.00000 -0.00049 -0.00049 1.73810 A30 2.19876 0.00000 0.00000 0.00004 0.00004 2.19880 A31 1.86722 0.00000 0.00000 0.00004 0.00004 1.86726 A32 2.10147 0.00000 0.00000 0.00014 0.00014 2.10161 A33 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A34 1.87308 0.00000 0.00000 -0.00007 -0.00007 1.87301 A35 1.98124 0.00000 0.00000 0.00003 0.00003 1.98127 A36 1.85497 0.00000 0.00000 0.00005 0.00005 1.85502 A37 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A38 1.90520 0.00000 0.00000 -0.00006 -0.00006 1.90514 A39 1.98132 0.00000 0.00000 -0.00008 -0.00008 1.98124 A40 1.92411 0.00000 0.00000 0.00006 0.00006 1.92418 A41 1.87297 0.00000 0.00000 0.00000 0.00000 1.87296 A42 1.92027 0.00000 0.00000 0.00008 0.00008 1.92034 A43 1.90517 0.00000 0.00000 -0.00006 -0.00006 1.90511 A44 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A45 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 2.02632 0.00000 0.00000 0.00001 0.00001 2.02633 A48 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A49 2.35356 0.00000 0.00000 0.00002 0.00002 2.35358 A50 2.02631 0.00000 0.00000 -0.00001 -0.00001 2.02630 A51 1.88350 0.00000 0.00000 0.00001 0.00001 1.88352 D1 -1.19658 0.00000 0.00000 0.00002 0.00002 -1.19656 D2 -2.94936 0.00001 0.00000 -0.00004 -0.00004 -2.94940 D3 0.59936 0.00001 0.00000 0.00022 0.00022 0.59958 D4 1.77578 0.00000 0.00000 0.00009 0.00009 1.77587 D5 0.02300 0.00001 0.00000 0.00003 0.00003 0.02303 D6 -2.71147 0.00001 0.00000 0.00029 0.00028 -2.71118 D7 0.00011 0.00000 0.00000 0.00004 0.00004 0.00015 D8 2.97318 0.00000 0.00000 0.00004 0.00004 2.97322 D9 -2.97291 0.00000 0.00000 -0.00001 -0.00001 -2.97293 D10 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D11 -1.19478 -0.00001 0.00000 -0.00091 -0.00091 -1.19569 D12 1.03682 0.00000 0.00000 -0.00090 -0.00090 1.03592 D13 2.97968 0.00000 0.00000 -0.00075 -0.00075 2.97893 D14 2.98062 0.00000 0.00000 -0.00096 -0.00096 2.97966 D15 -1.07095 0.00000 0.00000 -0.00096 -0.00096 -1.07191 D16 0.87190 0.00000 0.00000 -0.00080 -0.00080 0.87110 D17 -0.57369 -0.00001 0.00000 -0.00044 -0.00044 -0.57413 D18 -2.73710 -0.00001 0.00000 -0.00053 -0.00053 -2.73763 D19 1.53296 -0.00001 0.00000 -0.00057 -0.00057 1.53239 D20 1.15159 0.00000 0.00000 0.00000 0.00000 1.15159 D21 -1.01182 0.00000 0.00000 -0.00009 -0.00009 -1.01191 D22 -3.02494 0.00000 0.00000 -0.00013 -0.00013 -3.02507 D23 2.95680 0.00000 0.00000 -0.00014 -0.00014 2.95666 D24 0.79339 0.00000 0.00000 -0.00023 -0.00023 0.79316 D25 -1.21973 0.00000 0.00000 -0.00027 -0.00027 -1.22000 D26 1.19636 0.00000 0.00000 -0.00005 -0.00005 1.19631 D27 -1.77607 0.00000 0.00000 -0.00005 -0.00005 -1.77611 D28 2.94935 0.00000 0.00000 -0.00042 -0.00042 2.94893 D29 -0.02307 0.00000 0.00000 -0.00042 -0.00042 -0.02350 D30 -0.59945 -0.00001 0.00000 -0.00005 -0.00005 -0.59950 D31 2.71131 -0.00001 0.00000 -0.00005 -0.00005 2.71126 D32 -1.03552 0.00000 0.00000 -0.00089 -0.00089 -1.03641 D33 1.19604 0.00000 0.00000 -0.00084 -0.00084 1.19520 D34 -2.97861 0.00000 0.00000 -0.00072 -0.00072 -2.97933 D35 3.13159 0.00000 0.00000 -0.00079 -0.00079 3.13080 D36 -0.92004 0.00000 0.00000 -0.00073 -0.00073 -0.92077 D37 1.18850 0.00000 0.00000 -0.00062 -0.00062 1.18788 D38 1.07234 0.00000 0.00000 -0.00093 -0.00093 1.07141 D39 -2.97929 0.00000 0.00000 -0.00088 -0.00088 -2.98017 D40 -0.87075 0.00000 0.00000 -0.00076 -0.00076 -0.87151 D41 2.73685 0.00001 0.00000 -0.00011 -0.00011 2.73674 D42 -1.53324 0.00001 0.00000 -0.00008 -0.00008 -1.53332 D43 0.57348 0.00001 0.00000 -0.00019 -0.00019 0.57329 D44 1.01126 0.00000 0.00000 0.00007 0.00007 1.01133 D45 3.02437 0.00000 0.00000 0.00009 0.00009 3.02446 D46 -1.15210 0.00001 0.00000 -0.00001 -0.00001 -1.15211 D47 -0.79374 0.00000 0.00000 0.00020 0.00020 -0.79354 D48 1.21936 0.00000 0.00000 0.00023 0.00023 1.21959 D49 -2.95711 0.00000 0.00000 0.00013 0.00013 -2.95698 D50 -0.00073 0.00000 0.00000 0.00105 0.00105 0.00033 D51 -1.79270 0.00000 0.00000 0.00098 0.00098 -1.79173 D52 1.85282 0.00000 0.00000 0.00049 0.00049 1.85331 D53 1.79162 0.00000 0.00000 0.00088 0.00088 1.79249 D54 -0.00036 0.00000 0.00000 0.00080 0.00080 0.00044 D55 -2.63802 0.00000 0.00000 0.00031 0.00031 -2.63771 D56 -0.00729 0.00000 0.00000 0.00164 0.00164 -0.00565 D57 -1.79927 0.00000 0.00000 0.00156 0.00156 -1.79771 D58 1.84626 0.00000 0.00000 0.00107 0.00107 1.84733 D59 -1.85339 0.00000 0.00000 0.00053 0.00053 -1.85286 D60 2.63782 0.00000 0.00000 0.00045 0.00045 2.63827 D61 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D62 -1.93898 0.00000 0.00000 -0.00042 -0.00042 -1.93940 D63 1.20560 0.00000 0.00000 -0.00046 -0.00046 1.20514 D64 2.68185 0.00000 0.00000 -0.00046 -0.00046 2.68139 D65 -0.45676 0.00000 0.00000 -0.00050 -0.00050 -0.45726 D66 0.01006 0.00000 0.00000 -0.00021 -0.00021 0.00985 D67 -3.12855 0.00000 0.00000 -0.00025 -0.00025 -3.12880 D68 -2.34587 0.00000 0.00000 -0.00064 -0.00064 -2.34651 D69 0.79871 0.00000 0.00000 -0.00068 -0.00068 0.79803 D70 1.93904 0.00000 0.00000 0.00002 0.00002 1.93906 D71 -1.20566 0.00000 0.00000 0.00013 0.00013 -1.20552 D72 -0.01033 0.00001 0.00000 0.00027 0.00027 -0.01006 D73 3.12816 0.00000 0.00000 0.00038 0.00038 3.12855 D74 -2.68172 0.00000 0.00000 -0.00015 -0.00015 -2.68187 D75 0.45677 0.00000 0.00000 -0.00004 -0.00004 0.45673 D76 0.00017 0.00000 0.00000 0.00038 0.00038 0.00055 D77 2.16567 0.00000 0.00000 0.00046 0.00046 2.16613 D78 -2.08824 0.00000 0.00000 0.00048 0.00048 -2.08776 D79 -2.16529 0.00000 0.00000 0.00033 0.00033 -2.16497 D80 0.00021 0.00000 0.00000 0.00041 0.00041 0.00062 D81 2.02949 0.00000 0.00000 0.00042 0.00042 2.02991 D82 2.08869 0.00000 0.00000 0.00028 0.00028 2.08896 D83 -2.02900 0.00000 0.00000 0.00036 0.00036 -2.02864 D84 0.00028 0.00000 0.00000 0.00037 0.00037 0.00065 D85 -0.01652 0.00000 0.00000 0.00038 0.00038 -0.01614 D86 3.12272 0.00000 0.00000 0.00041 0.00041 3.12313 D87 0.01662 -0.00001 0.00000 -0.00040 -0.00040 0.01622 D88 -3.12253 0.00000 0.00000 -0.00049 -0.00049 -3.12302 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-4.958051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533264 -0.518545 -0.517149 2 6 0 -1.649050 -1.189547 0.326783 3 6 0 -1.565918 1.519830 0.283092 4 6 0 -2.490453 0.877391 -0.539553 5 1 0 -3.130075 -1.068839 -1.258672 6 1 0 -3.053299 1.439095 -1.298877 7 6 0 0.078738 -0.610943 -0.852172 8 1 0 -0.267695 -1.255908 -1.663184 9 6 0 0.121907 0.798316 -0.875275 10 1 0 -0.185572 1.436404 -1.707146 11 1 0 -1.370061 2.598437 0.168272 12 1 0 -1.519986 -2.281339 0.247178 13 6 0 -1.229291 0.936106 1.611749 14 1 0 -0.219360 1.295479 1.949858 15 1 0 -1.973286 1.340934 2.353934 16 6 0 -1.276367 -0.585049 1.636405 17 1 0 -0.290478 -0.995047 1.987594 18 1 0 -2.043717 -0.918831 2.390079 19 6 0 1.164176 -1.064283 0.059450 20 6 0 1.234064 1.213976 0.021949 21 8 0 1.830922 0.064299 0.577902 22 8 0 1.578551 -2.150498 0.431111 23 8 0 1.714700 2.284366 0.358037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394381 0.000000 3 C 2.393976 2.711004 0.000000 4 C 1.396772 2.393894 1.394360 0.000000 5 H 1.099483 2.172941 3.394825 2.171189 0.000000 6 H 2.171149 3.394767 2.172889 1.099490 2.509431 7 C 2.635020 2.170246 2.921286 2.985567 3.266709 8 H 2.643842 2.423327 3.630165 3.279354 2.896867 9 C 2.985349 2.921100 2.170518 2.635031 3.769436 10 H 3.278654 3.629635 2.423502 2.643529 3.891975 11 H 3.396825 3.801550 1.102242 2.172164 4.310770 12 H 2.172181 1.102272 3.801616 3.396811 2.515974 13 C 2.889388 2.519074 1.489759 2.494409 3.983981 14 H 3.838093 3.294501 2.154451 3.395560 4.935274 15 H 3.466173 3.258497 2.118098 2.975668 4.494006 16 C 2.494395 1.489772 2.519090 2.889209 3.471564 17 H 3.395715 2.154493 3.294948 3.838279 4.313583 18 H 2.975207 2.118074 3.258029 3.465361 3.809995 19 C 3.781714 2.828674 3.765776 4.181533 4.491999 20 C 4.181509 3.765925 2.828717 3.781614 5.088904 21 O 4.537066 3.707478 3.707291 4.536972 5.410037 22 O 4.524322 3.369231 4.835380 5.164019 5.118253 23 O 5.164055 4.835686 3.369360 4.524220 6.109794 6 7 8 9 10 6 H 0.000000 7 C 3.769861 0.000000 8 H 3.892987 1.092582 0.000000 9 C 3.266797 1.410110 2.234374 0.000000 10 H 2.896644 2.234383 2.693923 1.092569 0.000000 11 H 2.515927 3.666122 4.407428 2.560351 2.504103 12 H 4.310795 2.560216 2.503841 3.666058 4.407000 13 C 3.471562 3.189860 4.056449 2.833727 3.514927 14 H 4.313480 3.402158 4.423346 2.888773 3.659874 15 H 3.810392 4.277819 5.078372 3.887422 4.438175 16 C 3.983783 2.833725 3.514934 3.190205 4.056530 17 H 4.935495 2.889312 3.660157 3.403268 4.424258 18 H 4.493046 3.887390 4.438109 4.277973 5.078098 19 C 5.089110 1.488203 2.248209 2.330088 3.346059 20 C 4.491852 2.330064 3.345935 1.488180 2.248246 21 O 5.409989 2.360342 3.342097 2.360348 3.342210 22 O 6.109997 2.503295 2.931721 3.538921 4.533226 23 O 5.117974 3.538897 4.533075 2.503277 2.931733 11 12 13 14 15 11 H 0.000000 12 H 4.882716 0.000000 13 C 2.206079 3.506923 0.000000 14 H 2.489149 4.169457 1.124022 0.000000 15 H 2.592742 4.214826 1.126167 1.800444 0.000000 16 C 3.506961 2.206060 1.522084 2.179886 2.170243 17 H 4.169959 2.489032 2.179904 2.291941 2.902216 18 H 4.214429 2.592826 2.170225 2.902626 2.261151 19 C 4.455302 2.953166 3.484232 3.325100 4.570929 20 C 2.952899 4.455641 2.944960 2.415764 3.967538 21 O 4.103163 4.103654 3.345713 2.757123 4.388175 22 O 5.596051 3.106748 4.336474 4.172989 5.338810 23 O 3.106510 5.596529 3.472273 2.693025 4.298245 16 17 18 19 20 16 C 0.000000 17 H 1.124015 0.000000 18 H 1.126171 1.800458 0.000000 19 C 2.944946 2.416310 3.967817 0.000000 20 C 3.485000 3.326826 4.571734 2.279639 0.000000 21 O 3.346241 2.758584 4.389004 1.409624 1.409638 22 O 3.471876 2.692764 4.298301 1.220533 3.406724 23 O 4.337540 4.175015 5.339978 3.406711 1.220533 21 22 23 21 O 0.000000 22 O 2.233957 0.000000 23 O 2.233953 4.437555 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 2.306748 0.697805 -0.663775 2 6 0 1.370904 1.355338 0.133813 3 6 0 1.370437 -1.355666 0.134784 4 6 0 2.306524 -0.698967 -0.663167 5 1 0 2.915113 1.253754 -1.391564 6 1 0 2.914846 -1.255677 -1.390420 7 6 0 -0.291927 0.704944 -1.099859 8 1 0 0.066222 1.346724 -1.908304 9 6 0 -0.292084 -0.705166 -1.099728 10 1 0 0.066263 -1.347199 -1.907866 11 1 0 1.211454 -2.441492 0.031616 12 1 0 1.212484 2.441224 0.030090 13 6 0 0.965375 -0.760665 1.439115 14 1 0 -0.045705 -1.145059 1.744706 15 1 0 1.691846 -1.130322 2.216191 16 6 0 0.966034 0.761418 1.438712 17 1 0 -0.044504 1.146882 1.744715 18 1 0 1.693340 1.130829 2.215128 19 6 0 -1.424877 1.139922 -0.238483 20 6 0 -1.425224 -1.139716 -0.238427 21 8 0 -2.077200 0.000224 0.273964 22 8 0 -1.885562 2.218969 0.097866 23 8 0 -1.886340 -2.218586 0.097895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200884 0.8808788 0.6754234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5621731604 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=895364. SCF Done: E(RAM1) = -0.504198314294E-01 A.U. after 10 cycles Convg = 0.7906D-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 0.000015060 0.000017080 0.000021552 2 6 -0.000011305 -0.000027080 0.000005984 3 6 0.000004924 -0.000017264 -0.000001548 4 6 -0.000010688 -0.000002416 -0.000012462 5 1 -0.000005505 0.000004943 0.000001935 6 1 -0.000002821 -0.000003194 -0.000001419 7 6 0.000002227 -0.000002599 -0.000009791 8 1 -0.000001670 0.000000344 -0.000000719 9 6 0.000008461 -0.000007189 0.000000138 10 1 0.000004726 0.000002033 -0.000004088 11 1 0.000003011 0.000004689 0.000005327 12 1 0.000009377 0.000013664 -0.000000504 13 6 -0.000005643 0.000003486 0.000002945 14 1 -0.000004035 -0.000000263 0.000005742 15 1 0.000000044 -0.000000862 -0.000000220 16 6 -0.000015360 0.000004931 -0.000007287 17 1 -0.000000014 0.000002485 -0.000001858 18 1 0.000002961 -0.000001514 0.000000821 19 6 -0.000001779 0.000004425 -0.000004508 20 6 0.000002608 -0.000000105 -0.000006175 21 8 0.000004832 0.000001042 0.000002474 22 8 0.000000536 -0.000001595 0.000000406 23 8 0.000000054 0.000004960 0.000003257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027080 RMS 0.000007387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015052 RMS 0.000003743 Search for a saddle point. Step number 48 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 11 19 20 23 24 27 29 35 36 42 43 44 45 46 47 48 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 0 0 0 0 Eigenvalues --- -0.08353 0.00176 0.00385 0.00766 0.00781 Eigenvalues --- 0.01030 0.01197 0.01629 0.01753 0.01893 Eigenvalues --- 0.02281 0.02578 0.02953 0.03024 0.03210 Eigenvalues --- 0.03381 0.03461 0.03591 0.03651 0.03693 Eigenvalues --- 0.03796 0.04021 0.04226 0.04861 0.06358 Eigenvalues --- 0.07006 0.07067 0.07229 0.07465 0.07951 Eigenvalues --- 0.08973 0.09255 0.10619 0.10803 0.12304 Eigenvalues --- 0.13516 0.14468 0.16060 0.17078 0.24117 Eigenvalues --- 0.26368 0.29548 0.29749 0.30590 0.30948 Eigenvalues --- 0.31934 0.31965 0.32182 0.32292 0.32562 Eigenvalues --- 0.33181 0.35609 0.37023 0.37213 0.37532 Eigenvalues --- 0.39938 0.41108 0.47582 0.48356 0.58608 Eigenvalues --- 0.64205 1.18674 1.19498 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D60 R7 1 -0.57729 -0.47750 -0.23961 -0.14287 0.12570 D74 D55 R13 D6 D75 1 0.12393 0.12239 0.11759 0.11413 0.11225 RFO step: Lambda0=8.588670053D-10 Lambda=-2.34238574D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011413 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00001 0.00000 -0.00002 -0.00002 2.63498 R2 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 4.10117 0.00001 0.00000 0.00019 0.00019 4.10136 R5 2.08299 -0.00001 0.00000 -0.00005 -0.00005 2.08294 R6 2.81526 -0.00001 0.00000 -0.00001 -0.00001 2.81525 R7 2.63496 0.00000 0.00000 0.00002 0.00002 2.63498 R8 4.10168 0.00002 0.00000 -0.00017 -0.00017 4.10152 R9 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81524 0.00000 0.00000 -0.00001 -0.00001 2.81523 R11 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R12 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 4.83811 0.00000 0.00000 0.00008 0.00008 4.83818 R15 2.81230 0.00000 0.00000 -0.00001 -0.00001 2.81228 R16 2.06466 0.00000 0.00000 0.00002 0.00002 2.06467 R17 2.81225 0.00000 0.00000 0.00001 0.00001 2.81227 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R23 2.66380 0.00000 0.00000 0.00001 0.00001 2.66382 R24 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R26 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.06145 0.00001 0.00000 0.00008 0.00008 2.06153 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A3 2.10136 -0.00001 0.00000 -0.00008 -0.00008 2.10128 A4 1.61858 0.00000 0.00000 -0.00005 -0.00005 1.61853 A5 2.10271 0.00001 0.00000 0.00009 0.00009 2.10280 A6 2.08912 -0.00001 0.00000 -0.00005 -0.00005 2.08906 A7 1.74184 0.00001 0.00000 -0.00003 -0.00003 1.74181 A8 2.02206 0.00000 0.00000 0.00001 0.00001 2.02206 A9 1.61839 0.00000 0.00000 0.00007 0.00007 1.61846 A10 2.10275 0.00000 0.00000 0.00005 0.00005 2.10281 A11 2.08918 0.00000 0.00000 -0.00003 -0.00003 2.08915 A12 1.70270 0.00000 0.00000 -0.00002 -0.00002 1.70268 A13 1.74164 0.00001 0.00000 0.00009 0.00009 1.74173 A14 2.02214 0.00000 0.00000 -0.00008 -0.00008 2.02207 A15 2.06159 -0.00001 0.00000 -0.00006 -0.00006 2.06152 A16 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A17 2.10772 0.00001 0.00000 0.00007 0.00007 2.10779 A18 1.56422 0.00000 0.00000 0.00000 0.00000 1.56422 A19 1.87519 0.00000 0.00000 0.00000 0.00000 1.87519 A20 1.73826 0.00000 0.00000 -0.00004 -0.00004 1.73822 A21 2.19876 0.00000 0.00000 -0.00002 -0.00002 2.19875 A22 1.30321 0.00000 0.00000 0.00007 0.00007 1.30328 A23 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A24 2.31611 0.00000 0.00000 -0.00002 -0.00002 2.31609 A25 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A26 1.56446 0.00000 0.00000 -0.00008 -0.00008 1.56438 A27 1.87514 0.00000 0.00000 0.00001 0.00001 1.87514 A28 1.56416 0.00000 0.00000 0.00004 0.00004 1.56420 A29 1.73810 0.00000 0.00000 0.00006 0.00006 1.73817 A30 2.19880 0.00000 0.00000 -0.00001 -0.00001 2.19879 A31 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A32 2.10161 0.00000 0.00000 -0.00006 -0.00006 2.10156 A33 1.92413 0.00000 0.00000 0.00001 0.00001 1.92414 A34 1.87301 0.00000 0.00000 0.00000 0.00000 1.87302 A35 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98126 A36 1.85502 0.00000 0.00000 0.00000 0.00000 1.85502 A37 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A38 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A39 1.98124 0.00000 0.00000 0.00003 0.00003 1.98127 A40 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92415 A41 1.87296 0.00000 0.00000 0.00002 0.00002 1.87298 A42 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92030 A43 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A44 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A45 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A48 1.90330 0.00000 0.00000 0.00000 0.00000 1.90329 A49 2.35358 0.00000 0.00000 0.00000 0.00000 2.35358 A50 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A51 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -1.19656 0.00000 0.00000 0.00010 0.00010 -1.19646 D2 -2.94940 0.00001 0.00000 0.00016 0.00016 -2.94924 D3 0.59958 0.00001 0.00000 0.00003 0.00003 0.59961 D4 1.77587 0.00000 0.00000 0.00012 0.00012 1.77599 D5 0.02303 0.00000 0.00000 0.00018 0.00018 0.02321 D6 -2.71118 0.00000 0.00000 0.00005 0.00005 -2.71113 D7 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00007 D8 2.97322 0.00000 0.00000 -0.00005 -0.00005 2.97317 D9 -2.97293 0.00000 0.00000 -0.00011 -0.00011 -2.97304 D10 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00007 D11 -1.19569 0.00000 0.00000 0.00009 0.00009 -1.19560 D12 1.03592 0.00000 0.00000 0.00008 0.00008 1.03600 D13 2.97893 0.00000 0.00000 0.00005 0.00005 2.97898 D14 2.97966 0.00000 0.00000 0.00016 0.00016 2.97983 D15 -1.07191 0.00001 0.00000 0.00015 0.00015 -1.07177 D16 0.87110 0.00000 0.00000 0.00012 0.00012 0.87121 D17 -0.57413 0.00000 0.00000 0.00014 0.00014 -0.57399 D18 -2.73763 0.00000 0.00000 0.00020 0.00020 -2.73744 D19 1.53239 0.00000 0.00000 0.00021 0.00021 1.53260 D20 1.15159 0.00000 0.00000 0.00006 0.00006 1.15165 D21 -1.01191 0.00000 0.00000 0.00011 0.00011 -1.01180 D22 -3.02507 0.00000 0.00000 0.00013 0.00013 -3.02494 D23 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 D24 0.79316 0.00000 0.00000 0.00006 0.00006 0.79322 D25 -1.22000 0.00000 0.00000 0.00007 0.00007 -1.21993 D26 1.19631 0.00000 0.00000 0.00008 0.00008 1.19639 D27 -1.77611 0.00000 0.00000 0.00005 0.00005 -1.77606 D28 2.94893 0.00000 0.00000 0.00010 0.00010 2.94903 D29 -0.02350 0.00000 0.00000 0.00008 0.00008 -0.02342 D30 -0.59950 -0.00001 0.00000 -0.00007 -0.00007 -0.59957 D31 2.71126 -0.00001 0.00000 -0.00009 -0.00009 2.71117 D32 -1.03641 0.00000 0.00000 0.00010 0.00010 -1.03631 D33 1.19520 0.00000 0.00000 0.00011 0.00011 1.19531 D34 -2.97933 0.00000 0.00000 0.00007 0.00007 -2.97927 D35 3.13080 0.00000 0.00000 0.00004 0.00004 3.13084 D36 -0.92077 0.00000 0.00000 0.00004 0.00004 -0.92073 D37 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D38 1.07141 0.00000 0.00000 0.00010 0.00010 1.07151 D39 -2.98017 0.00000 0.00000 0.00011 0.00011 -2.98006 D40 -0.87151 0.00000 0.00000 0.00006 0.00006 -0.87145 D41 2.73674 0.00000 0.00000 0.00023 0.00023 2.73697 D42 -1.53332 0.00001 0.00000 0.00024 0.00024 -1.53308 D43 0.57329 0.00001 0.00000 0.00024 0.00024 0.57353 D44 1.01133 0.00000 0.00000 0.00010 0.00010 1.01143 D45 3.02446 0.00000 0.00000 0.00011 0.00011 3.02457 D46 -1.15211 0.00000 0.00000 0.00011 0.00011 -1.15201 D47 -0.79354 0.00000 0.00000 0.00010 0.00010 -0.79344 D48 1.21959 0.00000 0.00000 0.00011 0.00011 1.21970 D49 -2.95698 0.00000 0.00000 0.00010 0.00010 -2.95688 D50 0.00033 0.00000 0.00000 -0.00014 -0.00014 0.00019 D51 -1.79173 0.00000 0.00000 -0.00020 -0.00020 -1.79193 D52 1.85331 0.00000 0.00000 -0.00007 -0.00007 1.85325 D53 1.79249 0.00000 0.00000 -0.00015 -0.00015 1.79235 D54 0.00044 0.00000 0.00000 -0.00020 -0.00020 0.00023 D55 -2.63771 0.00000 0.00000 -0.00007 -0.00007 -2.63778 D56 -0.00565 0.00000 0.00000 -0.00023 -0.00023 -0.00589 D57 -1.79771 0.00000 0.00000 -0.00029 -0.00029 -1.79800 D58 1.84733 0.00000 0.00000 -0.00016 -0.00016 1.84717 D59 -1.85286 0.00000 0.00000 -0.00009 -0.00009 -1.85295 D60 2.63827 0.00000 0.00000 -0.00015 -0.00015 2.63812 D61 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D62 -1.93940 0.00000 0.00000 0.00002 0.00002 -1.93938 D63 1.20514 0.00000 0.00000 -0.00002 -0.00002 1.20512 D64 2.68139 0.00000 0.00000 0.00003 0.00003 2.68142 D65 -0.45726 0.00000 0.00000 -0.00001 -0.00001 -0.45727 D66 0.00985 0.00000 0.00000 0.00000 0.00000 0.00984 D67 -3.12880 0.00000 0.00000 -0.00004 -0.00004 -3.12884 D68 -2.34651 0.00000 0.00000 0.00006 0.00006 -2.34645 D69 0.79803 0.00000 0.00000 0.00002 0.00002 0.79805 D70 1.93906 0.00000 0.00000 0.00006 0.00006 1.93912 D71 -1.20552 0.00000 0.00000 0.00010 0.00010 -1.20542 D72 -0.01006 0.00000 0.00000 0.00003 0.00003 -0.01003 D73 3.12855 0.00000 0.00000 0.00006 0.00006 3.12861 D74 -2.68187 0.00000 0.00000 0.00014 0.00014 -2.68173 D75 0.45673 0.00000 0.00000 0.00018 0.00018 0.45691 D76 0.00055 0.00000 0.00000 -0.00023 -0.00023 0.00032 D77 2.16613 0.00000 0.00000 -0.00028 -0.00028 2.16585 D78 -2.08776 0.00000 0.00000 -0.00029 -0.00029 -2.08806 D79 -2.16497 0.00000 0.00000 -0.00024 -0.00024 -2.16520 D80 0.00062 0.00000 0.00000 -0.00029 -0.00029 0.00033 D81 2.02991 0.00000 0.00000 -0.00030 -0.00030 2.02961 D82 2.08896 0.00000 0.00000 -0.00024 -0.00024 2.08872 D83 -2.02864 0.00000 0.00000 -0.00029 -0.00029 -2.02893 D84 0.00065 0.00000 0.00000 -0.00030 -0.00030 0.00035 D85 -0.01614 0.00000 0.00000 0.00002 0.00002 -0.01612 D86 3.12313 0.00000 0.00000 0.00005 0.00005 3.12318 D87 0.01622 0.00000 0.00000 -0.00003 -0.00003 0.01619 D88 -3.12302 0.00000 0.00000 -0.00006 -0.00006 -3.12308 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.128250D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1705 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,12) 2.5602 -DE/DX = 0.0 ! ! R15 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R18 R(13,14) 1.124 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R20 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R21 R(16,17) 1.124 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1124 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7671 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3992 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7376 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4763 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6976 -DE/DX = 0.0 ! ! A7 A(7,2,16) 99.7998 -DE/DX = 0.0 ! ! A8 A(12,2,16) 115.8555 -DE/DX = 0.0 ! ! A9 A(4,3,9) 92.7272 -DE/DX = 0.0 ! ! A10 A(4,3,11) 120.479 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.701 -DE/DX = 0.0 ! ! A12 A(9,3,11) 97.5575 -DE/DX = 0.0 ! ! A13 A(9,3,13) 99.7885 -DE/DX = 0.0 ! ! A14 A(11,3,13) 115.8602 -DE/DX = 0.0 ! ! A15 A(1,4,3) 118.1204 -DE/DX = 0.0 ! ! A16 A(1,4,6) 120.395 -DE/DX = 0.0 ! ! A17 A(3,4,6) 120.7634 -DE/DX = 0.0 ! ! A18 A(2,7,8) 89.6232 -DE/DX = 0.0 ! ! A19 A(2,7,9) 107.4407 -DE/DX = 0.0 ! ! A20 A(2,7,19) 99.5949 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.9799 -DE/DX = 0.0 ! ! A22 A(8,7,12) 74.6683 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4072 -DE/DX = 0.0 ! ! A24 A(9,7,12) 132.7033 -DE/DX = 0.0 ! ! A25 A(9,7,19) 106.9865 -DE/DX = 0.0 ! ! A26 A(12,7,19) 89.6371 -DE/DX = 0.0 ! ! A27 A(3,9,7) 107.4375 -DE/DX = 0.0 ! ! A28 A(3,9,10) 89.6195 -DE/DX = 0.0 ! ! A29 A(3,9,20) 99.586 -DE/DX = 0.0 ! ! A30 A(7,9,10) 125.982 -DE/DX = 0.0 ! ! A31 A(7,9,20) 106.9861 -DE/DX = 0.0 ! ! A32 A(10,9,20) 120.4136 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.2444 -DE/DX = 0.0 ! ! A34 A(3,13,15) 107.3158 -DE/DX = 0.0 ! ! A35 A(3,13,16) 113.5184 -DE/DX = 0.0 ! ! A36 A(14,13,15) 106.285 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.0257 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.1563 -DE/DX = 0.0 ! ! A39 A(2,16,13) 113.5166 -DE/DX = 0.0 ! ! A40 A(2,16,17) 110.2472 -DE/DX = 0.0 ! ! A41 A(2,16,18) 107.313 -DE/DX = 0.0 ! ! A42 A(13,16,17) 110.0276 -DE/DX = 0.0 ! ! A43 A(13,16,18) 109.1547 -DE/DX = 0.0 ! ! A44 A(17,16,18) 106.2865 -DE/DX = 0.0 ! ! A45 A(7,19,21) 109.0501 -DE/DX = 0.0 ! ! A46 A(7,19,22) 134.8497 -DE/DX = 0.0 ! ! A47 A(21,19,22) 116.0999 -DE/DX = 0.0 ! ! A48 A(9,20,21) 109.051 -DE/DX = 0.0 ! ! A49 A(9,20,23) 134.8502 -DE/DX = 0.0 ! ! A50 A(21,20,23) 116.0986 -DE/DX = 0.0 ! ! A51 A(19,21,20) 107.9176 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5578 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9879 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3532 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7497 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3196 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3393 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0084 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3529 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3362 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0083 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.508 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3538 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.68 -DE/DX = 0.0 ! ! D14 D(16,2,7,8) 170.7221 -DE/DX = 0.0 ! ! D15 D(16,2,7,9) -61.416 -DE/DX = 0.0 ! ! D16 D(16,2,7,19) 49.9101 -DE/DX = 0.0 ! ! D17 D(1,2,16,13) -32.8954 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -156.8549 -DE/DX = 0.0 ! ! D19 D(1,2,16,18) 87.7996 -DE/DX = 0.0 ! ! D20 D(7,2,16,13) 65.9813 -DE/DX = 0.0 ! ! D21 D(7,2,16,17) -57.9782 -DE/DX = 0.0 ! ! D22 D(7,2,16,18) -173.3237 -DE/DX = 0.0 ! ! D23 D(12,2,16,13) 169.4041 -DE/DX = 0.0 ! ! D24 D(12,2,16,17) 45.4446 -DE/DX = 0.0 ! ! D25 D(12,2,16,18) -69.9009 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) 68.5436 -DE/DX = 0.0 ! ! D27 D(9,3,4,6) -101.7637 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) 168.961 -DE/DX = 0.0 ! ! D29 D(11,3,4,6) -1.3463 -DE/DX = 0.0 ! ! D30 D(13,3,4,1) -34.3486 -DE/DX = 0.0 ! ! D31 D(13,3,4,6) 155.344 -DE/DX = 0.0 ! ! D32 D(4,3,9,7) -59.3821 -DE/DX = 0.0 ! ! D33 D(4,3,9,10) 68.4798 -DE/DX = 0.0 ! ! D34 D(4,3,9,20) -170.7033 -DE/DX = 0.0 ! ! D35 D(11,3,9,7) 179.3818 -DE/DX = 0.0 ! ! D36 D(11,3,9,10) -52.7564 -DE/DX = 0.0 ! ! D37 D(11,3,9,20) 68.0606 -DE/DX = 0.0 ! ! D38 D(13,3,9,7) 61.3872 -DE/DX = 0.0 ! ! D39 D(13,3,9,10) -170.7509 -DE/DX = 0.0 ! ! D40 D(13,3,9,20) -49.934 -DE/DX = 0.0 ! ! D41 D(4,3,13,14) 156.8035 -DE/DX = 0.0 ! ! D42 D(4,3,13,15) -87.8527 -DE/DX = 0.0 ! ! D43 D(4,3,13,16) 32.8474 -DE/DX = 0.0 ! ! D44 D(9,3,13,14) 57.945 -DE/DX = 0.0 ! ! D45 D(9,3,13,15) 173.2888 -DE/DX = 0.0 ! ! D46 D(9,3,13,16) -66.0112 -DE/DX = 0.0 ! ! D47 D(11,3,13,14) -45.4664 -DE/DX = 0.0 ! ! D48 D(11,3,13,15) 69.8774 -DE/DX = 0.0 ! ! D49 D(11,3,13,16) -169.4225 -DE/DX = 0.0 ! ! D50 D(2,7,9,3) 0.0187 -DE/DX = 0.0 ! ! D51 D(2,7,9,10) -102.6583 -DE/DX = 0.0 ! ! D52 D(2,7,9,20) 106.187 -DE/DX = 0.0 ! ! D53 D(8,7,9,3) 102.7022 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) 0.0252 -DE/DX = 0.0 ! ! D55 D(8,7,9,20) -151.1295 -DE/DX = 0.0 ! ! D56 D(12,7,9,3) -0.3239 -DE/DX = 0.0 ! ! D57 D(12,7,9,10) -103.001 -DE/DX = 0.0 ! ! D58 D(12,7,9,20) 105.8443 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.161 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.162 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0072 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -111.1193 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 69.0493 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 153.6323 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -26.199 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 0.5641 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -179.2673 -DE/DX = 0.0 ! ! D68 D(12,7,19,21) -134.4449 -DE/DX = 0.0 ! ! D69 D(12,7,19,22) 45.7237 -DE/DX = 0.0 ! ! D70 D(3,9,20,21) 111.0999 -DE/DX = 0.0 ! ! D71 D(3,9,20,23) -69.0713 -DE/DX = 0.0 ! ! D72 D(7,9,20,21) -0.5763 -DE/DX = 0.0 ! ! D73 D(7,9,20,23) 179.2525 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) -153.66 -DE/DX = 0.0 ! ! D75 D(10,9,20,23) 26.1688 -DE/DX = 0.0 ! ! D76 D(3,13,16,2) 0.0315 -DE/DX = 0.0 ! ! D77 D(3,13,16,17) 124.1102 -DE/DX = 0.0 ! ! D78 D(3,13,16,18) -119.6199 -DE/DX = 0.0 ! ! D79 D(14,13,16,2) -124.0435 -DE/DX = 0.0 ! ! D80 D(14,13,16,17) 0.0353 -DE/DX = 0.0 ! ! D81 D(14,13,16,18) 116.3052 -DE/DX = 0.0 ! ! D82 D(15,13,16,2) 119.6886 -DE/DX = 0.0 ! ! D83 D(15,13,16,17) -116.2326 -DE/DX = 0.0 ! ! D84 D(15,13,16,18) 0.0373 -DE/DX = 0.0 ! ! D85 D(7,19,21,20) -0.9246 -DE/DX = 0.0 ! ! D86 D(22,19,21,20) 178.9423 -DE/DX = 0.0 ! ! D87 D(9,20,21,19) 0.9291 -DE/DX = 0.0 ! ! D88 D(23,20,21,19) -178.9357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533264 -0.518545 -0.517149 2 6 0 -1.649050 -1.189547 0.326783 3 6 0 -1.565918 1.519830 0.283092 4 6 0 -2.490453 0.877391 -0.539553 5 1 0 -3.130075 -1.068839 -1.258672 6 1 0 -3.053299 1.439095 -1.298877 7 6 0 0.078738 -0.610943 -0.852172 8 1 0 -0.267695 -1.255908 -1.663184 9 6 0 0.121907 0.798316 -0.875275 10 1 0 -0.185572 1.436404 -1.707146 11 1 0 -1.370061 2.598437 0.168272 12 1 0 -1.519986 -2.281339 0.247178 13 6 0 -1.229291 0.936106 1.611749 14 1 0 -0.219360 1.295479 1.949858 15 1 0 -1.973286 1.340934 2.353934 16 6 0 -1.276367 -0.585049 1.636405 17 1 0 -0.290478 -0.995047 1.987594 18 1 0 -2.043717 -0.918831 2.390079 19 6 0 1.164176 -1.064283 0.059450 20 6 0 1.234064 1.213976 0.021949 21 8 0 1.830922 0.064299 0.577902 22 8 0 1.578551 -2.150498 0.431111 23 8 0 1.714700 2.284366 0.358037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394381 0.000000 3 C 2.393976 2.711004 0.000000 4 C 1.396772 2.393894 1.394360 0.000000 5 H 1.099483 2.172941 3.394825 2.171189 0.000000 6 H 2.171149 3.394767 2.172889 1.099490 2.509431 7 C 2.635020 2.170246 2.921286 2.985567 3.266709 8 H 2.643842 2.423327 3.630165 3.279354 2.896867 9 C 2.985349 2.921100 2.170518 2.635031 3.769436 10 H 3.278654 3.629635 2.423502 2.643529 3.891975 11 H 3.396825 3.801550 1.102242 2.172164 4.310770 12 H 2.172181 1.102272 3.801616 3.396811 2.515974 13 C 2.889388 2.519074 1.489759 2.494409 3.983981 14 H 3.838093 3.294501 2.154451 3.395560 4.935274 15 H 3.466173 3.258497 2.118098 2.975668 4.494006 16 C 2.494395 1.489772 2.519090 2.889209 3.471564 17 H 3.395715 2.154493 3.294948 3.838279 4.313583 18 H 2.975207 2.118074 3.258029 3.465361 3.809995 19 C 3.781714 2.828674 3.765776 4.181533 4.491999 20 C 4.181509 3.765925 2.828717 3.781614 5.088904 21 O 4.537066 3.707478 3.707291 4.536972 5.410037 22 O 4.524322 3.369231 4.835380 5.164019 5.118253 23 O 5.164055 4.835686 3.369360 4.524220 6.109794 6 7 8 9 10 6 H 0.000000 7 C 3.769861 0.000000 8 H 3.892987 1.092582 0.000000 9 C 3.266797 1.410110 2.234374 0.000000 10 H 2.896644 2.234383 2.693923 1.092569 0.000000 11 H 2.515927 3.666122 4.407428 2.560351 2.504103 12 H 4.310795 2.560216 2.503841 3.666058 4.407000 13 C 3.471562 3.189860 4.056449 2.833727 3.514927 14 H 4.313480 3.402158 4.423346 2.888773 3.659874 15 H 3.810392 4.277819 5.078372 3.887422 4.438175 16 C 3.983783 2.833725 3.514934 3.190205 4.056530 17 H 4.935495 2.889312 3.660157 3.403268 4.424258 18 H 4.493046 3.887390 4.438109 4.277973 5.078098 19 C 5.089110 1.488203 2.248209 2.330088 3.346059 20 C 4.491852 2.330064 3.345935 1.488180 2.248246 21 O 5.409989 2.360342 3.342097 2.360348 3.342210 22 O 6.109997 2.503295 2.931721 3.538921 4.533226 23 O 5.117974 3.538897 4.533075 2.503277 2.931733 11 12 13 14 15 11 H 0.000000 12 H 4.882716 0.000000 13 C 2.206079 3.506923 0.000000 14 H 2.489149 4.169457 1.124022 0.000000 15 H 2.592742 4.214826 1.126167 1.800444 0.000000 16 C 3.506961 2.206060 1.522084 2.179886 2.170243 17 H 4.169959 2.489032 2.179904 2.291941 2.902216 18 H 4.214429 2.592826 2.170225 2.902626 2.261151 19 C 4.455302 2.953166 3.484232 3.325100 4.570929 20 C 2.952899 4.455641 2.944960 2.415764 3.967538 21 O 4.103163 4.103654 3.345713 2.757123 4.388175 22 O 5.596051 3.106748 4.336474 4.172989 5.338810 23 O 3.106510 5.596529 3.472273 2.693025 4.298245 16 17 18 19 20 16 C 0.000000 17 H 1.124015 0.000000 18 H 1.126171 1.800458 0.000000 19 C 2.944946 2.416310 3.967817 0.000000 20 C 3.485000 3.326826 4.571734 2.279639 0.000000 21 O 3.346241 2.758584 4.389004 1.409624 1.409638 22 O 3.471876 2.692764 4.298301 1.220533 3.406724 23 O 4.337540 4.175015 5.339978 3.406711 1.220533 21 22 23 21 O 0.000000 22 O 2.233957 0.000000 23 O 2.233953 4.437555 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 2.306748 0.697805 -0.663775 2 6 0 1.370904 1.355338 0.133813 3 6 0 1.370437 -1.355666 0.134784 4 6 0 2.306524 -0.698967 -0.663167 5 1 0 2.915113 1.253754 -1.391564 6 1 0 2.914846 -1.255677 -1.390420 7 6 0 -0.291927 0.704944 -1.099859 8 1 0 0.066222 1.346724 -1.908304 9 6 0 -0.292084 -0.705166 -1.099728 10 1 0 0.066263 -1.347199 -1.907866 11 1 0 1.211454 -2.441492 0.031616 12 1 0 1.212484 2.441224 0.030090 13 6 0 0.965375 -0.760665 1.439115 14 1 0 -0.045705 -1.145059 1.744706 15 1 0 1.691846 -1.130322 2.216191 16 6 0 0.966034 0.761418 1.438712 17 1 0 -0.044504 1.146882 1.744715 18 1 0 1.693340 1.130829 2.215128 19 6 0 -1.424877 1.139922 -0.238483 20 6 0 -1.425224 -1.139716 -0.238427 21 8 0 -2.077200 0.000224 0.273964 22 8 0 -1.885562 2.218969 0.097866 23 8 0 -1.886340 -2.218586 0.097895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200884 0.8808788 0.6754234 ********************************************************************** 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 -- -1.55557 -1.45666 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89236 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080696 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148983 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859915 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859932 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829385 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205243 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829371 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861901 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892508 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897095 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151505 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892494 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897111 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677291 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264540 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263254 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken atomic charges: 1 1 C -0.148950 2 C -0.080741 3 C -0.080696 4 C -0.148983 5 H 0.140085 6 H 0.140068 7 C -0.205132 8 H 0.170615 9 C -0.205243 10 H 0.170629 11 H 0.138116 12 H 0.138099 13 C -0.151515 14 H 0.107492 15 H 0.102905 16 C -0.151505 17 H 0.107506 18 H 0.102889 19 C 0.322702 20 C 0.322709 21 O -0.264540 22 O -0.263254 23 O -0.263256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008865 2 C 0.057357 3 C 0.057420 4 C -0.008915 7 C -0.034517 9 C -0.034614 13 C 0.058882 16 C 0.058889 19 C 0.322702 20 C 0.322709 21 O -0.264540 22 O -0.263254 23 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0006 Z= -1.7785 Tot= 5.5638 N-N= 4.705621731604D+02 E-N=-8.432757056772D+02 KE=-4.715052596990D+01 1|1|UNPC-CHWS-LAP44|FTS|RAM1|ZDO|C10H10O3|JA2209|13-Feb-2012|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0 ,1|C,-2.5332641398,-0.51854517,-0.5171489157|C,-1.6490497994,-1.189546 7265,0.3267831873|C,-1.5659177924,1.5198302279,0.2830920156|C,-2.49045 34542,0.8773907007,-0.5395526431|H,-3.130074937,-1.0688393231,-1.25867 22397|H,-3.0532987982,1.4390945568,-1.2988766392|C,0.0787375432,-0.610 9432845,-0.8521719335|H,-0.2676953689,-1.2559083194,-1.6631838516|C,0. 1219065304,0.798315936,-0.8752749071|H,-0.1855720996,1.4364035187,-1.7 071457952|H,-1.3700611224,2.5984372217,0.1682723867|H,-1.5199857277,-2 .2813386654,0.247177721|C,-1.22929098,0.93610626,1.6117491065|H,-0.219 3603402,1.2954789349,1.9498582411|H,-1.9732856247,1.3409340988,2.35393 37904|C,-1.276367239,-0.5850492541,1.6364051355|H,-0.2904781988,-0.995 0474529,1.9875939004|H,-2.0437172489,-0.91883057,2.3900789987|C,1.1641 760775,-1.064282871,0.0594498275|C,1.2340638844,1.2139757659,0.0219494 219|O,1.8309222941,0.0642988893,0.5779024898|O,1.5785509866,-2.1504980 627,0.4311109783|O,1.7147003749,2.2843656487,0.3580371444||Version=IA3 2W-G09RevB.01|State=1-A|HF=-0.0504198|RMSD=7.906e-009|RMSF=7.387e-006| Dipole=-2.0449289,0.0498014,-0.7793595|PG=C01 [X(C10H10O3)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 17:06:35 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\maleci\DA_MAL_EXOTS_OP_JA2209.chk Charge = 0 Multiplicity = 1 C,0,-2.5332641398,-0.51854517,-0.5171489157 C,0,-1.6490497994,-1.1895467265,0.3267831873 C,0,-1.5659177924,1.5198302279,0.2830920156 C,0,-2.4904534542,0.8773907007,-0.5395526431 H,0,-3.130074937,-1.0688393231,-1.2586722397 H,0,-3.0532987982,1.4390945568,-1.2988766392 C,0,0.0787375432,-0.6109432845,-0.8521719335 H,0,-0.2676953689,-1.2559083194,-1.6631838516 C,0,0.1219065304,0.798315936,-0.8752749071 H,0,-0.1855720996,1.4364035187,-1.7071457952 H,0,-1.3700611224,2.5984372217,0.1682723867 H,0,-1.5199857277,-2.2813386654,0.247177721 C,0,-1.22929098,0.93610626,1.6117491065 H,0,-0.2193603402,1.2954789349,1.9498582411 H,0,-1.9732856247,1.3409340988,2.3539337904 C,0,-1.276367239,-0.5850492541,1.6364051355 H,0,-0.2904781988,-0.9950474529,1.9875939004 H,0,-2.0437172489,-0.91883057,2.3900789987 C,0,1.1641760775,-1.064282871,0.0594498275 C,0,1.2340638844,1.2139757659,0.0219494219 O,0,1.8309222941,0.0642988893,0.5779024898 O,0,1.5785509866,-2.1504980627,0.4311109783 O,0,1.7147003749,2.2843656487,0.3580371444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1702 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1705 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.5602 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.4882 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1124 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7671 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3992 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7376 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4763 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6976 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 99.7998 calculate D2E/DX2 analytically ! ! A8 A(12,2,16) 115.8555 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 92.7272 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 120.479 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.701 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 97.5575 calculate D2E/DX2 analytically ! ! A13 A(9,3,13) 99.7885 calculate D2E/DX2 analytically ! ! A14 A(11,3,13) 115.8602 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 118.1204 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 120.395 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 120.7634 calculate D2E/DX2 analytically ! ! A18 A(2,7,8) 89.6232 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 107.4407 calculate D2E/DX2 analytically ! ! A20 A(2,7,19) 99.5949 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.9799 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 74.6683 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.4072 calculate D2E/DX2 analytically ! ! A24 A(9,7,12) 132.7033 calculate D2E/DX2 analytically ! ! A25 A(9,7,19) 106.9865 calculate D2E/DX2 analytically ! ! A26 A(12,7,19) 89.6371 calculate D2E/DX2 analytically ! ! A27 A(3,9,7) 107.4375 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 89.6195 calculate D2E/DX2 analytically ! ! A29 A(3,9,20) 99.586 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 125.982 calculate D2E/DX2 analytically ! ! A31 A(7,9,20) 106.9861 calculate D2E/DX2 analytically ! ! A32 A(10,9,20) 120.4136 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.2444 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 107.3158 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 113.5184 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 106.285 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.0257 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.1563 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 113.5166 calculate D2E/DX2 analytically ! ! A40 A(2,16,17) 110.2472 calculate D2E/DX2 analytically ! ! A41 A(2,16,18) 107.313 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 110.0276 calculate D2E/DX2 analytically ! ! A43 A(13,16,18) 109.1547 calculate D2E/DX2 analytically ! ! A44 A(17,16,18) 106.2865 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 109.0501 calculate D2E/DX2 analytically ! ! A46 A(7,19,22) 134.8497 calculate D2E/DX2 analytically ! ! A47 A(21,19,22) 116.0999 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 109.051 calculate D2E/DX2 analytically ! ! A49 A(9,20,23) 134.8502 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 116.0986 calculate D2E/DX2 analytically ! ! A51 A(19,21,20) 107.9176 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5578 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.9879 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3532 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.7497 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3196 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.3393 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0084 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3529 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3362 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0083 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.508 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3538 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 170.68 calculate D2E/DX2 analytically ! ! D14 D(16,2,7,8) 170.7221 calculate D2E/DX2 analytically ! ! D15 D(16,2,7,9) -61.416 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,19) 49.9101 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,13) -32.8954 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -156.8549 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,18) 87.7996 calculate D2E/DX2 analytically ! ! D20 D(7,2,16,13) 65.9813 calculate D2E/DX2 analytically ! ! D21 D(7,2,16,17) -57.9782 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,18) -173.3237 calculate D2E/DX2 analytically ! ! D23 D(12,2,16,13) 169.4041 calculate D2E/DX2 analytically ! ! D24 D(12,2,16,17) 45.4446 calculate D2E/DX2 analytically ! ! D25 D(12,2,16,18) -69.9009 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) 68.5436 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,6) -101.7637 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) 168.961 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,6) -1.3463 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,1) -34.3486 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,6) 155.344 calculate D2E/DX2 analytically ! ! D32 D(4,3,9,7) -59.3821 calculate D2E/DX2 analytically ! ! D33 D(4,3,9,10) 68.4798 calculate D2E/DX2 analytically ! ! D34 D(4,3,9,20) -170.7033 calculate D2E/DX2 analytically ! ! D35 D(11,3,9,7) 179.3818 calculate D2E/DX2 analytically ! ! D36 D(11,3,9,10) -52.7564 calculate D2E/DX2 analytically ! ! D37 D(11,3,9,20) 68.0606 calculate D2E/DX2 analytically ! ! D38 D(13,3,9,7) 61.3872 calculate D2E/DX2 analytically ! ! D39 D(13,3,9,10) -170.7509 calculate D2E/DX2 analytically ! ! D40 D(13,3,9,20) -49.934 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,14) 156.8035 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,15) -87.8527 calculate D2E/DX2 analytically ! ! D43 D(4,3,13,16) 32.8474 calculate D2E/DX2 analytically ! ! D44 D(9,3,13,14) 57.945 calculate D2E/DX2 analytically ! ! D45 D(9,3,13,15) 173.2888 calculate D2E/DX2 analytically ! ! D46 D(9,3,13,16) -66.0112 calculate D2E/DX2 analytically ! ! D47 D(11,3,13,14) -45.4664 calculate D2E/DX2 analytically ! ! D48 D(11,3,13,15) 69.8774 calculate D2E/DX2 analytically ! ! D49 D(11,3,13,16) -169.4225 calculate D2E/DX2 analytically ! ! D50 D(2,7,9,3) 0.0187 calculate D2E/DX2 analytically ! ! D51 D(2,7,9,10) -102.6583 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,20) 106.187 calculate D2E/DX2 analytically ! ! D53 D(8,7,9,3) 102.7022 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) 0.0252 calculate D2E/DX2 analytically ! ! D55 D(8,7,9,20) -151.1295 calculate D2E/DX2 analytically ! ! D56 D(12,7,9,3) -0.3239 calculate D2E/DX2 analytically ! ! D57 D(12,7,9,10) -103.001 calculate D2E/DX2 analytically ! ! D58 D(12,7,9,20) 105.8443 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -106.161 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 151.162 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0072 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -111.1193 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 69.0493 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 153.6323 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -26.199 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 0.5641 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -179.2673 calculate D2E/DX2 analytically ! ! D68 D(12,7,19,21) -134.4449 calculate D2E/DX2 analytically ! ! D69 D(12,7,19,22) 45.7237 calculate D2E/DX2 analytically ! ! D70 D(3,9,20,21) 111.0999 calculate D2E/DX2 analytically ! ! D71 D(3,9,20,23) -69.0713 calculate D2E/DX2 analytically ! ! D72 D(7,9,20,21) -0.5763 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,23) 179.2525 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) -153.66 calculate D2E/DX2 analytically ! ! D75 D(10,9,20,23) 26.1688 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,2) 0.0315 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,17) 124.1102 calculate D2E/DX2 analytically ! ! D78 D(3,13,16,18) -119.6199 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,2) -124.0435 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,17) 0.0353 calculate D2E/DX2 analytically ! ! D81 D(14,13,16,18) 116.3052 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,2) 119.6886 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,17) -116.2326 calculate D2E/DX2 analytically ! ! D84 D(15,13,16,18) 0.0373 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,20) -0.9246 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,20) 178.9423 calculate D2E/DX2 analytically ! ! D87 D(9,20,21,19) 0.9291 calculate D2E/DX2 analytically ! ! D88 D(23,20,21,19) -178.9357 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 -2.533264 -0.518545 -0.517149 2 6 0 -1.649050 -1.189547 0.326783 3 6 0 -1.565918 1.519830 0.283092 4 6 0 -2.490453 0.877391 -0.539553 5 1 0 -3.130075 -1.068839 -1.258672 6 1 0 -3.053299 1.439095 -1.298877 7 6 0 0.078738 -0.610943 -0.852172 8 1 0 -0.267695 -1.255908 -1.663184 9 6 0 0.121907 0.798316 -0.875275 10 1 0 -0.185572 1.436404 -1.707146 11 1 0 -1.370061 2.598437 0.168272 12 1 0 -1.519986 -2.281339 0.247178 13 6 0 -1.229291 0.936106 1.611749 14 1 0 -0.219360 1.295479 1.949858 15 1 0 -1.973286 1.340934 2.353934 16 6 0 -1.276367 -0.585049 1.636405 17 1 0 -0.290478 -0.995047 1.987594 18 1 0 -2.043717 -0.918831 2.390079 19 6 0 1.164176 -1.064283 0.059450 20 6 0 1.234064 1.213976 0.021949 21 8 0 1.830922 0.064299 0.577902 22 8 0 1.578551 -2.150498 0.431111 23 8 0 1.714700 2.284366 0.358037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394381 0.000000 3 C 2.393976 2.711004 0.000000 4 C 1.396772 2.393894 1.394360 0.000000 5 H 1.099483 2.172941 3.394825 2.171189 0.000000 6 H 2.171149 3.394767 2.172889 1.099490 2.509431 7 C 2.635020 2.170246 2.921286 2.985567 3.266709 8 H 2.643842 2.423327 3.630165 3.279354 2.896867 9 C 2.985349 2.921100 2.170518 2.635031 3.769436 10 H 3.278654 3.629635 2.423502 2.643529 3.891975 11 H 3.396825 3.801550 1.102242 2.172164 4.310770 12 H 2.172181 1.102272 3.801616 3.396811 2.515974 13 C 2.889388 2.519074 1.489759 2.494409 3.983981 14 H 3.838093 3.294501 2.154451 3.395560 4.935274 15 H 3.466173 3.258497 2.118098 2.975668 4.494006 16 C 2.494395 1.489772 2.519090 2.889209 3.471564 17 H 3.395715 2.154493 3.294948 3.838279 4.313583 18 H 2.975207 2.118074 3.258029 3.465361 3.809995 19 C 3.781714 2.828674 3.765776 4.181533 4.491999 20 C 4.181509 3.765925 2.828717 3.781614 5.088904 21 O 4.537066 3.707478 3.707291 4.536972 5.410037 22 O 4.524322 3.369231 4.835380 5.164019 5.118253 23 O 5.164055 4.835686 3.369360 4.524220 6.109794 6 7 8 9 10 6 H 0.000000 7 C 3.769861 0.000000 8 H 3.892987 1.092582 0.000000 9 C 3.266797 1.410110 2.234374 0.000000 10 H 2.896644 2.234383 2.693923 1.092569 0.000000 11 H 2.515927 3.666122 4.407428 2.560351 2.504103 12 H 4.310795 2.560216 2.503841 3.666058 4.407000 13 C 3.471562 3.189860 4.056449 2.833727 3.514927 14 H 4.313480 3.402158 4.423346 2.888773 3.659874 15 H 3.810392 4.277819 5.078372 3.887422 4.438175 16 C 3.983783 2.833725 3.514934 3.190205 4.056530 17 H 4.935495 2.889312 3.660157 3.403268 4.424258 18 H 4.493046 3.887390 4.438109 4.277973 5.078098 19 C 5.089110 1.488203 2.248209 2.330088 3.346059 20 C 4.491852 2.330064 3.345935 1.488180 2.248246 21 O 5.409989 2.360342 3.342097 2.360348 3.342210 22 O 6.109997 2.503295 2.931721 3.538921 4.533226 23 O 5.117974 3.538897 4.533075 2.503277 2.931733 11 12 13 14 15 11 H 0.000000 12 H 4.882716 0.000000 13 C 2.206079 3.506923 0.000000 14 H 2.489149 4.169457 1.124022 0.000000 15 H 2.592742 4.214826 1.126167 1.800444 0.000000 16 C 3.506961 2.206060 1.522084 2.179886 2.170243 17 H 4.169959 2.489032 2.179904 2.291941 2.902216 18 H 4.214429 2.592826 2.170225 2.902626 2.261151 19 C 4.455302 2.953166 3.484232 3.325100 4.570929 20 C 2.952899 4.455641 2.944960 2.415764 3.967538 21 O 4.103163 4.103654 3.345713 2.757123 4.388175 22 O 5.596051 3.106748 4.336474 4.172989 5.338810 23 O 3.106510 5.596529 3.472273 2.693025 4.298245 16 17 18 19 20 16 C 0.000000 17 H 1.124015 0.000000 18 H 1.126171 1.800458 0.000000 19 C 2.944946 2.416310 3.967817 0.000000 20 C 3.485000 3.326826 4.571734 2.279639 0.000000 21 O 3.346241 2.758584 4.389004 1.409624 1.409638 22 O 3.471876 2.692764 4.298301 1.220533 3.406724 23 O 4.337540 4.175015 5.339978 3.406711 1.220533 21 22 23 21 O 0.000000 22 O 2.233957 0.000000 23 O 2.233953 4.437555 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 2.306748 0.697805 -0.663775 2 6 0 1.370904 1.355338 0.133813 3 6 0 1.370437 -1.355666 0.134784 4 6 0 2.306524 -0.698967 -0.663167 5 1 0 2.915113 1.253754 -1.391564 6 1 0 2.914846 -1.255677 -1.390420 7 6 0 -0.291927 0.704944 -1.099859 8 1 0 0.066222 1.346724 -1.908304 9 6 0 -0.292084 -0.705166 -1.099728 10 1 0 0.066263 -1.347199 -1.907866 11 1 0 1.211454 -2.441492 0.031616 12 1 0 1.212484 2.441224 0.030090 13 6 0 0.965375 -0.760665 1.439115 14 1 0 -0.045705 -1.145059 1.744706 15 1 0 1.691846 -1.130322 2.216191 16 6 0 0.966034 0.761418 1.438712 17 1 0 -0.044504 1.146882 1.744715 18 1 0 1.693340 1.130829 2.215128 19 6 0 -1.424877 1.139922 -0.238483 20 6 0 -1.425224 -1.139716 -0.238427 21 8 0 -2.077200 0.000224 0.273964 22 8 0 -1.885562 2.218969 0.097866 23 8 0 -1.886340 -2.218586 0.097895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200884 0.8808788 0.6754234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5621731604 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: \\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\maleci\DA_MAL_EXOTS_OP_JA2209.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=895364. SCF Done: E(RAM1) = -0.504198314292E-01 A.U. after 2 cycles Convg = 0.1213D-08 -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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.43D-09 Max=9.00D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45666 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89236 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080696 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148983 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859915 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859932 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829385 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205243 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829371 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861901 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892508 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897095 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151505 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892494 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897111 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677291 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264540 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263254 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken atomic charges: 1 1 C -0.148950 2 C -0.080741 3 C -0.080696 4 C -0.148983 5 H 0.140085 6 H 0.140068 7 C -0.205132 8 H 0.170615 9 C -0.205243 10 H 0.170629 11 H 0.138116 12 H 0.138099 13 C -0.151515 14 H 0.107492 15 H 0.102905 16 C -0.151505 17 H 0.107506 18 H 0.102889 19 C 0.322702 20 C 0.322709 21 O -0.264540 22 O -0.263254 23 O -0.263256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008865 2 C 0.057357 3 C 0.057420 4 C -0.008915 7 C -0.034517 9 C -0.034614 13 C 0.058882 16 C 0.058889 19 C 0.322702 20 C 0.322709 21 O -0.264540 22 O -0.263254 23 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157023 2 C -0.119566 3 C -0.119311 4 C -0.157160 5 H 0.140660 6 H 0.140634 7 C -0.135880 8 H 0.094431 9 C -0.136267 10 H 0.094469 11 H 0.098357 12 H 0.098368 13 C -0.063208 14 H 0.057110 15 H 0.058155 16 C -0.063133 17 H 0.057123 18 H 0.058120 19 C 1.154920 20 C 1.155103 21 O -0.819602 22 O -0.718134 23 O -0.718185 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016363 2 C -0.021198 3 C -0.020954 4 C -0.016526 5 H 0.000000 6 H 0.000000 7 C -0.041449 8 H 0.000000 9 C -0.041798 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.052056 14 H 0.000000 15 H 0.000000 16 C 0.052111 17 H 0.000000 18 H 0.000000 19 C 1.154920 20 C 1.155103 21 O -0.819602 22 O -0.718134 23 O -0.718185 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0006 Z= -1.7785 Tot= 5.5638 N-N= 4.705621731604D+02 E-N=-8.432757056847D+02 KE=-4.715052596887D+01 Exact polarizability: 112.805 0.006 122.738 -7.072 -0.007 70.263 Approx polarizability: 87.611 0.009 117.867 -8.110 -0.010 51.674 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 --- -812.1804 -1.7175 -1.6366 -0.0047 0.1770 0.8430 Low frequencies --- 2.3997 60.8688 123.8681 ****** 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 -- -812.1804 60.8688 123.8681 Red. masses -- 7.0436 4.4895 7.1641 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8772 0.5529 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 9 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2279 167.4989 218.9314 Red. masses -- 8.3689 14.3952 4.4385 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1506 0.3656 0.2174 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.01 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7988 257.9097 359.4813 Red. masses -- 3.8326 1.9102 3.0035 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3504 0.1316 2.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 11 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.40 0.21 0.14 0.33 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6254 446.6103 500.8306 Red. masses -- 11.0299 7.0435 2.1240 Frc consts -- 0.9916 0.8277 0.3139 IR Inten -- 19.5814 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 3 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 5 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 6 1 -0.15 0.00 -0.14 -0.14 0.04 -0.18 -0.42 0.06 -0.40 7 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 9 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 11 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 12 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 18 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 19 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9240 581.9378 601.5005 Red. masses -- 6.2300 5.5740 5.5639 Frc consts -- 1.1303 1.1122 1.1861 IR Inten -- 17.4618 0.4711 1.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 8 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 9 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 10 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 11 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2415 698.0986 734.5523 Red. masses -- 6.7837 12.1762 6.0669 Frc consts -- 1.8170 3.4962 1.9287 IR Inten -- 9.2707 0.8747 4.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 6 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 7 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 8 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 9 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 10 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 11 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 12 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 22 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5540 802.3357 819.7999 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5729 72.0911 0.3799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 10 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5913 891.9449 971.0789 Red. masses -- 1.5090 1.1532 1.4856 Frc consts -- 0.6847 0.5405 0.8254 IR Inten -- 1.2858 13.6327 1.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 4 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 5 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 6 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 7 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 8 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 9 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 11 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7768 984.8540 996.8548 Red. masses -- 1.3221 1.4602 2.0536 Frc consts -- 0.7432 0.8345 1.2023 IR Inten -- 0.0545 2.7308 0.1079 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 11 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 12 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1653 1063.8525 1068.9990 Red. masses -- 1.6383 2.0734 2.1178 Frc consts -- 1.0829 1.3826 1.4259 IR Inten -- 0.0552 1.9133 19.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 8 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 9 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 10 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 11 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 12 1 -0.16 -0.03 -0.17 -0.31 -0.08 0.41 0.06 0.00 0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9745 1099.5892 1101.8269 Red. masses -- 1.1731 5.1457 1.6995 Frc consts -- 0.8302 3.6657 1.2156 IR Inten -- 3.2135 2.8570 9.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.01 0.00 0.01 0.02 0.03 0.02 -0.15 0.36 0.20 6 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 8 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 9 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.03 0.02 -0.01 10 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 11 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6241 1167.5056 1182.3686 Red. masses -- 1.1603 1.1565 1.2250 Frc consts -- 0.9209 0.9288 1.0090 IR Inten -- 1.3477 3.2336 0.6742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 18 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7226 1203.0837 1208.2825 Red. masses -- 1.4796 1.5012 2.0235 Frc consts -- 1.2526 1.2802 1.7406 IR Inten -- 92.3503 0.8598 162.3922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 6 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 7 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 9 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 11 1 -0.31 -0.01 0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 12 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 13 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 18 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7605 1303.9894 1335.9006 Red. masses -- 1.1072 2.6347 1.3207 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2009 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5428 1401.5664 1409.4218 Red. masses -- 8.1507 1.1167 3.5018 Frc consts -- 9.2990 1.2924 4.0985 IR Inten -- 220.3980 5.3871 1.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 9 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 12 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.26 -0.19 0.07 0.19 -0.19 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2226 1442.3941 1470.7354 Red. masses -- 1.1211 2.2873 6.0536 Frc consts -- 1.3230 2.8038 7.7149 IR Inten -- 3.2395 2.8731 95.6476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.23 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1399 1665.6930 1691.7911 Red. masses -- 4.5781 9.5868 8.3915 Frc consts -- 6.4315 15.6716 14.1508 IR Inten -- 1.9114 14.3385 17.1345 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.13 -0.17 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.01 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6552 2176.0333 2980.7194 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1409 35.9081 5.6898 IR Inten -- 632.3641 202.3268 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3940 3071.9305 3073.1678 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8520 IR Inten -- 17.0983 11.7099 4.7066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.13 0.51 0.18 -0.14 0.49 0.17 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.30 0.14 -0.30 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 -0.50 0.18 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.29 0.31 0.14 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1449 3166.3304 3186.6640 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3681 6.3680 6.4458 IR Inten -- 57.3456 5.0408 32.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.07 -0.06 0.08 0.08 0.07 -0.09 -0.39 -0.35 0.46 6 1 0.05 -0.05 -0.06 0.09 -0.08 -0.10 0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 0.63 0.06 0.11 0.73 0.07 -0.02 -0.11 -0.01 12 1 -0.11 0.74 -0.07 0.09 -0.62 0.06 0.02 -0.10 0.01 13 6 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 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8612 3224.5188 3230.6153 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2568 46.3270 82.8159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 8 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.51 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 10 1 0.01 -0.02 -0.02 0.24 -0.41 -0.51 -0.24 0.42 0.52 11 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.188872048.796202672.01469 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22009 0.88088 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.6 (Joules/Mol) 116.27834 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.22 200.32 240.99 314.99 (Kelvin) 337.82 371.07 517.21 562.02 642.57 720.58 798.41 837.28 865.42 970.08 1004.41 1056.86 1110.09 1154.38 1179.51 1262.66 1283.31 1397.16 1405.36 1416.98 1434.25 1523.90 1530.64 1538.05 1576.86 1582.06 1585.28 1669.88 1679.78 1701.16 1724.69 1730.97 1738.45 1788.05 1876.15 1922.06 2002.12 2016.54 2027.84 2036.19 2075.28 2116.06 2221.67 2396.56 2434.11 3019.49 3130.82 4288.58 4321.21 4419.82 4421.60 4553.93 4555.64 4584.89 4599.56 4639.36 4648.13 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.394 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164860D-68 -68.782885 -158.378445 Total V=0 0.281598D+17 16.449630 37.876672 Vib (Bot) 0.173290D-82 -82.761227 -190.564768 Vib (Bot) 1 0.339224D+01 0.530487 1.221492 Vib (Bot) 2 0.164830D+01 0.217036 0.499744 Vib (Bot) 3 0.146076D+01 0.164577 0.378954 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903900D+00 -0.043879 -0.101036 Vib (Bot) 6 0.837063D+00 -0.077242 -0.177856 Vib (Bot) 7 0.753871D+00 -0.122703 -0.282533 Vib (Bot) 8 0.510051D+00 -0.292386 -0.673244 Vib (Bot) 9 0.459393D+00 -0.337815 -0.777848 Vib (Bot) 10 0.385029D+00 -0.414506 -0.954435 Vib (Bot) 11 0.327919D+00 -0.484233 -1.114988 Vib (Bot) 12 0.281462D+00 -0.550581 -1.267759 Vib (Bot) 13 0.261345D+00 -0.582786 -1.341915 Vib (Bot) 14 0.247862D+00 -0.605790 -1.394882 Vib (V=0) 0.295997D+03 2.471287 5.690348 Vib (V=0) 1 0.392889D+01 0.594270 1.368358 Vib (V=0) 2 0.222247D+01 0.346835 0.798618 Vib (V=0) 3 0.204396D+01 0.310472 0.714888 Vib (V=0) 4 0.180381D+01 0.256190 0.589899 Vib (V=0) 5 0.153297D+01 0.185535 0.427210 Vib (V=0) 6 0.147502D+01 0.168799 0.388675 Vib (V=0) 7 0.140461D+01 0.147556 0.339761 Vib (V=0) 8 0.121425D+01 0.084308 0.194126 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113107D+01 0.053489 0.123163 Vib (V=0) 11 0.109794D+01 0.040578 0.093435 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106418D+01 0.027016 0.062206 Vib (V=0) 14 0.105806D+01 0.024512 0.056441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008027 13.833993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015066 0.000017070 0.000021555 2 6 -0.000011315 -0.000027079 0.000005984 3 6 0.000004914 -0.000017264 -0.000001548 4 6 -0.000010685 -0.000002407 -0.000012457 5 1 -0.000005504 0.000004943 0.000001935 6 1 -0.000002821 -0.000003193 -0.000001419 7 6 0.000002233 -0.000002591 -0.000009796 8 1 -0.000001671 0.000000343 -0.000000719 9 6 0.000008467 -0.000007197 0.000000133 10 1 0.000004724 0.000002033 -0.000004087 11 1 0.000003011 0.000004689 0.000005327 12 1 0.000009377 0.000013664 -0.000000504 13 6 -0.000005642 0.000003485 0.000002944 14 1 -0.000004035 -0.000000264 0.000005742 15 1 0.000000044 -0.000000862 -0.000000220 16 6 -0.000015359 0.000004931 -0.000007287 17 1 -0.000000014 0.000002484 -0.000001858 18 1 0.000002960 -0.000001514 0.000000820 19 6 -0.000001778 0.000004424 -0.000004509 20 6 0.000002610 -0.000000104 -0.000006177 21 8 0.000004830 0.000001042 0.000002477 22 8 0.000000536 -0.000001594 0.000000407 23 8 0.000000053 0.000004959 0.000003257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027079 RMS 0.000007387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015058 RMS 0.000003743 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 --- -0.06121 0.00170 0.00375 0.00728 0.00747 Eigenvalues --- 0.01106 0.01121 0.01186 0.01650 0.01774 Eigenvalues --- 0.02042 0.02192 0.02497 0.02772 0.02900 Eigenvalues --- 0.03249 0.03371 0.03518 0.03642 0.03778 Eigenvalues --- 0.03818 0.04424 0.04839 0.05089 0.06197 Eigenvalues --- 0.07058 0.07654 0.07913 0.08108 0.08266 Eigenvalues --- 0.09237 0.11007 0.11048 0.11439 0.12229 Eigenvalues --- 0.13064 0.14091 0.16786 0.17254 0.25441 Eigenvalues --- 0.29271 0.30839 0.31444 0.31610 0.32489 Eigenvalues --- 0.33627 0.34269 0.35252 0.35639 0.36240 Eigenvalues --- 0.37284 0.38046 0.38844 0.39478 0.40224 Eigenvalues --- 0.40381 0.43443 0.50057 0.53020 0.60369 Eigenvalues --- 0.67306 1.17544 1.18487 Eigenvectors required to have negative eigenvalues: R8 R4 R14 R13 D60 1 -0.59532 -0.46399 -0.22833 0.13875 -0.12972 R7 D55 R1 R2 D31 1 0.12819 0.12742 0.12366 -0.12347 -0.11690 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027302 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00001 0.00000 -0.00001 -0.00001 2.63499 R2 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 4.10117 0.00001 0.00000 0.00028 0.00028 4.10145 R5 2.08299 -0.00001 0.00000 -0.00004 -0.00004 2.08295 R6 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R7 2.63496 0.00000 0.00000 0.00003 0.00003 2.63499 R8 4.10168 0.00002 0.00000 -0.00023 -0.00023 4.10145 R9 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R11 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R12 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 4.83811 0.00000 0.00000 -0.00006 -0.00006 4.83805 R15 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81227 R16 2.06466 0.00000 0.00000 0.00002 0.00002 2.06467 R17 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R18 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R23 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R24 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R26 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.06145 0.00001 0.00000 0.00007 0.00007 2.06152 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10136 -0.00001 0.00000 -0.00008 -0.00008 2.10129 A4 1.61858 0.00000 0.00000 -0.00005 -0.00005 1.61852 A5 2.10271 0.00001 0.00000 0.00010 0.00010 2.10281 A6 2.08912 -0.00001 0.00000 -0.00005 -0.00005 2.08907 A7 1.74184 0.00001 0.00000 0.00000 0.00000 1.74184 A8 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A9 1.61839 0.00000 0.00000 0.00013 0.00013 1.61852 A10 2.10275 0.00000 0.00000 0.00006 0.00006 2.10281 A11 2.08918 0.00000 0.00000 -0.00011 -0.00011 2.08907 A12 1.70270 0.00000 0.00000 -0.00006 -0.00006 1.70263 A13 1.74164 0.00001 0.00000 0.00020 0.00020 1.74184 A14 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A15 2.06159 -0.00001 0.00000 -0.00007 -0.00007 2.06152 A16 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A17 2.10772 0.00001 0.00000 0.00008 0.00008 2.10780 A18 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A19 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A20 1.73826 0.00000 0.00000 -0.00010 -0.00010 1.73816 A21 2.19876 0.00000 0.00000 0.00001 0.00001 2.19878 A22 1.30321 0.00000 0.00000 0.00011 0.00011 1.30331 A23 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A24 2.31611 0.00000 0.00000 -0.00003 -0.00003 2.31608 A25 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A26 1.56446 0.00000 0.00000 -0.00019 -0.00019 1.56427 A27 1.87514 0.00000 0.00000 0.00002 0.00002 1.87516 A28 1.56416 0.00000 0.00000 0.00007 0.00007 1.56423 A29 1.73810 0.00000 0.00000 0.00005 0.00005 1.73816 A30 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A31 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A32 2.10161 0.00000 0.00000 -0.00006 -0.00006 2.10155 A33 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A34 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A35 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A36 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A37 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A38 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A39 1.98124 0.00000 0.00000 0.00002 0.00002 1.98125 A40 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92416 A41 1.87296 0.00000 0.00000 0.00003 0.00003 1.87300 A42 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A43 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A44 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A45 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A48 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A49 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A50 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A51 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -1.19656 0.00000 0.00000 0.00014 0.00014 -1.19642 D2 -2.94940 0.00001 0.00000 0.00035 0.00035 -2.94904 D3 0.59958 0.00001 0.00000 0.00010 0.00010 0.59968 D4 1.77587 0.00000 0.00000 0.00018 0.00018 1.77605 D5 0.02303 0.00000 0.00000 0.00039 0.00039 0.02342 D6 -2.71118 0.00000 0.00000 0.00014 0.00014 -2.71104 D7 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D8 2.97322 0.00000 0.00000 -0.00010 -0.00010 2.97312 D9 -2.97293 0.00000 0.00000 -0.00019 -0.00019 -2.97312 D10 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D11 -1.19569 0.00000 0.00000 0.00022 0.00022 -1.19547 D12 1.03592 0.00000 0.00000 0.00023 0.00023 1.03615 D13 2.97893 0.00000 0.00000 0.00018 0.00018 2.97911 D14 2.97966 0.00000 0.00000 0.00028 0.00028 2.97995 D15 -1.07191 0.00001 0.00000 0.00029 0.00029 -1.07162 D16 0.87110 0.00000 0.00000 0.00024 0.00024 0.87134 D17 -0.57413 0.00000 0.00000 0.00029 0.00029 -0.57385 D18 -2.73763 0.00000 0.00000 0.00034 0.00034 -2.73730 D19 1.53239 0.00000 0.00000 0.00035 0.00035 1.53274 D20 1.15159 0.00000 0.00000 0.00021 0.00021 1.15180 D21 -1.01191 0.00000 0.00000 0.00026 0.00026 -1.01165 D22 -3.02507 0.00000 0.00000 0.00028 0.00028 -3.02479 D23 2.95666 0.00000 0.00000 0.00003 0.00003 2.95669 D24 0.79316 0.00000 0.00000 0.00008 0.00008 0.79324 D25 -1.22000 0.00000 0.00000 0.00010 0.00010 -1.21990 D26 1.19631 0.00000 0.00000 0.00011 0.00011 1.19642 D27 -1.77611 0.00000 0.00000 0.00007 0.00007 -1.77605 D28 2.94893 0.00000 0.00000 0.00012 0.00012 2.94904 D29 -0.02350 0.00000 0.00000 0.00008 0.00008 -0.02342 D30 -0.59950 -0.00001 0.00000 -0.00018 -0.00018 -0.59968 D31 2.71126 -0.00001 0.00000 -0.00022 -0.00022 2.71104 D32 -1.03641 0.00000 0.00000 0.00026 0.00026 -1.03615 D33 1.19520 0.00000 0.00000 0.00027 0.00027 1.19547 D34 -2.97933 0.00000 0.00000 0.00023 0.00023 -2.97911 D35 3.13080 0.00000 0.00000 0.00019 0.00019 3.13099 D36 -0.92077 0.00000 0.00000 0.00020 0.00020 -0.92058 D37 1.18788 0.00000 0.00000 0.00015 0.00015 1.18803 D38 1.07141 0.00000 0.00000 0.00021 0.00021 1.07162 D39 -2.98017 0.00000 0.00000 0.00022 0.00022 -2.97995 D40 -0.87151 0.00000 0.00000 0.00018 0.00018 -0.87134 D41 2.73674 0.00000 0.00000 0.00056 0.00056 2.73730 D42 -1.53332 0.00001 0.00000 0.00057 0.00057 -1.53274 D43 0.57329 0.00001 0.00000 0.00055 0.00055 0.57385 D44 1.01133 0.00000 0.00000 0.00032 0.00032 1.01165 D45 3.02446 0.00000 0.00000 0.00033 0.00033 3.02479 D46 -1.15211 0.00000 0.00000 0.00031 0.00031 -1.15180 D47 -0.79354 0.00000 0.00000 0.00030 0.00030 -0.79324 D48 1.21959 0.00000 0.00000 0.00031 0.00031 1.21990 D49 -2.95698 0.00000 0.00000 0.00029 0.00029 -2.95669 D50 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D51 -1.79173 0.00000 0.00000 -0.00043 -0.00043 -1.79216 D52 1.85331 0.00000 0.00000 -0.00025 -0.00025 1.85306 D53 1.79249 0.00000 0.00000 -0.00034 -0.00034 1.79216 D54 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D55 -2.63771 0.00000 0.00000 -0.00026 -0.00026 -2.63797 D56 -0.00565 0.00000 0.00000 -0.00050 -0.00050 -0.00616 D57 -1.79771 0.00000 0.00000 -0.00061 -0.00061 -1.79831 D58 1.84733 0.00000 0.00000 -0.00043 -0.00043 1.84690 D59 -1.85286 0.00000 0.00000 -0.00020 -0.00020 -1.85306 D60 2.63827 0.00000 0.00000 -0.00030 -0.00030 2.63797 D61 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D62 -1.93940 0.00000 0.00000 0.00015 0.00015 -1.93924 D63 1.20514 0.00000 0.00000 0.00013 0.00013 1.20527 D64 2.68139 0.00000 0.00000 0.00020 0.00020 2.68159 D65 -0.45726 0.00000 0.00000 0.00017 0.00017 -0.45709 D66 0.00985 0.00000 0.00000 0.00008 0.00008 0.00992 D67 -3.12880 0.00000 0.00000 0.00006 0.00006 -3.12875 D68 -2.34651 0.00000 0.00000 0.00019 0.00019 -2.34632 D69 0.79803 0.00000 0.00000 0.00017 0.00017 0.79820 D70 1.93906 0.00000 0.00000 0.00018 0.00018 1.93924 D71 -1.20552 0.00000 0.00000 0.00025 0.00025 -1.20527 D72 -0.01006 0.00000 0.00000 0.00014 0.00014 -0.00992 D73 3.12855 0.00000 0.00000 0.00020 0.00020 3.12875 D74 -2.68187 0.00000 0.00000 0.00029 0.00029 -2.68159 D75 0.45673 0.00000 0.00000 0.00035 0.00035 0.45709 D76 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D77 2.16613 0.00000 0.00000 -0.00059 -0.00059 2.16554 D78 -2.08776 0.00000 0.00000 -0.00062 -0.00062 -2.08838 D79 -2.16497 0.00000 0.00000 -0.00057 -0.00057 -2.16554 D80 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D81 2.02991 0.00000 0.00000 -0.00064 -0.00064 2.02927 D82 2.08896 0.00000 0.00000 -0.00058 -0.00058 2.08838 D83 -2.02864 0.00000 0.00000 -0.00062 -0.00062 -2.02927 D84 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D85 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D86 3.12313 0.00000 0.00000 0.00002 0.00002 3.12316 D87 0.01622 0.00000 0.00000 -0.00009 -0.00009 0.01613 D88 -3.12302 0.00000 0.00000 -0.00014 -0.00014 -3.12316 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.996270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1705 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,12) 2.5602 -DE/DX = 0.0 ! ! R15 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R18 R(13,14) 1.124 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R20 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R21 R(16,17) 1.124 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1124 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7671 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3992 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7376 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4763 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6976 -DE/DX = 0.0 ! ! A7 A(7,2,16) 99.7998 -DE/DX = 0.0 ! ! A8 A(12,2,16) 115.8555 -DE/DX = 0.0 ! ! A9 A(4,3,9) 92.7272 -DE/DX = 0.0 ! ! A10 A(4,3,11) 120.479 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.701 -DE/DX = 0.0 ! ! A12 A(9,3,11) 97.5575 -DE/DX = 0.0 ! ! A13 A(9,3,13) 99.7885 -DE/DX = 0.0 ! ! A14 A(11,3,13) 115.8602 -DE/DX = 0.0 ! ! A15 A(1,4,3) 118.1204 -DE/DX = 0.0 ! ! A16 A(1,4,6) 120.395 -DE/DX = 0.0 ! ! A17 A(3,4,6) 120.7634 -DE/DX = 0.0 ! ! A18 A(2,7,8) 89.6232 -DE/DX = 0.0 ! ! A19 A(2,7,9) 107.4407 -DE/DX = 0.0 ! ! A20 A(2,7,19) 99.5949 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.9799 -DE/DX = 0.0 ! ! A22 A(8,7,12) 74.6683 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4072 -DE/DX = 0.0 ! ! A24 A(9,7,12) 132.7033 -DE/DX = 0.0 ! ! A25 A(9,7,19) 106.9865 -DE/DX = 0.0 ! ! A26 A(12,7,19) 89.6371 -DE/DX = 0.0 ! ! A27 A(3,9,7) 107.4375 -DE/DX = 0.0 ! ! A28 A(3,9,10) 89.6195 -DE/DX = 0.0 ! ! A29 A(3,9,20) 99.586 -DE/DX = 0.0 ! ! A30 A(7,9,10) 125.982 -DE/DX = 0.0 ! ! A31 A(7,9,20) 106.9861 -DE/DX = 0.0 ! ! A32 A(10,9,20) 120.4136 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.2444 -DE/DX = 0.0 ! ! A34 A(3,13,15) 107.3158 -DE/DX = 0.0 ! ! A35 A(3,13,16) 113.5184 -DE/DX = 0.0 ! ! A36 A(14,13,15) 106.285 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.0257 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.1563 -DE/DX = 0.0 ! ! A39 A(2,16,13) 113.5166 -DE/DX = 0.0 ! ! A40 A(2,16,17) 110.2472 -DE/DX = 0.0 ! ! A41 A(2,16,18) 107.313 -DE/DX = 0.0 ! ! A42 A(13,16,17) 110.0276 -DE/DX = 0.0 ! ! A43 A(13,16,18) 109.1547 -DE/DX = 0.0 ! ! A44 A(17,16,18) 106.2865 -DE/DX = 0.0 ! ! A45 A(7,19,21) 109.0501 -DE/DX = 0.0 ! ! A46 A(7,19,22) 134.8497 -DE/DX = 0.0 ! ! A47 A(21,19,22) 116.0999 -DE/DX = 0.0 ! ! A48 A(9,20,21) 109.051 -DE/DX = 0.0 ! ! A49 A(9,20,23) 134.8502 -DE/DX = 0.0 ! ! A50 A(21,20,23) 116.0986 -DE/DX = 0.0 ! ! A51 A(19,21,20) 107.9176 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5578 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9879 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3532 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7497 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3196 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3393 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0084 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3529 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3362 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0083 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.508 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3538 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.68 -DE/DX = 0.0 ! ! D14 D(16,2,7,8) 170.7221 -DE/DX = 0.0 ! ! D15 D(16,2,7,9) -61.416 -DE/DX = 0.0 ! ! D16 D(16,2,7,19) 49.9101 -DE/DX = 0.0 ! ! D17 D(1,2,16,13) -32.8954 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -156.8549 -DE/DX = 0.0 ! ! D19 D(1,2,16,18) 87.7996 -DE/DX = 0.0 ! ! D20 D(7,2,16,13) 65.9813 -DE/DX = 0.0 ! ! D21 D(7,2,16,17) -57.9782 -DE/DX = 0.0 ! ! D22 D(7,2,16,18) -173.3237 -DE/DX = 0.0 ! ! D23 D(12,2,16,13) 169.4041 -DE/DX = 0.0 ! ! D24 D(12,2,16,17) 45.4446 -DE/DX = 0.0 ! ! D25 D(12,2,16,18) -69.9009 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) 68.5436 -DE/DX = 0.0 ! ! D27 D(9,3,4,6) -101.7637 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) 168.961 -DE/DX = 0.0 ! ! D29 D(11,3,4,6) -1.3463 -DE/DX = 0.0 ! ! D30 D(13,3,4,1) -34.3486 -DE/DX = 0.0 ! ! D31 D(13,3,4,6) 155.344 -DE/DX = 0.0 ! ! D32 D(4,3,9,7) -59.3821 -DE/DX = 0.0 ! ! D33 D(4,3,9,10) 68.4798 -DE/DX = 0.0 ! ! D34 D(4,3,9,20) -170.7033 -DE/DX = 0.0 ! ! D35 D(11,3,9,7) 179.3818 -DE/DX = 0.0 ! ! D36 D(11,3,9,10) -52.7564 -DE/DX = 0.0 ! ! D37 D(11,3,9,20) 68.0606 -DE/DX = 0.0 ! ! D38 D(13,3,9,7) 61.3872 -DE/DX = 0.0 ! ! D39 D(13,3,9,10) -170.7509 -DE/DX = 0.0 ! ! D40 D(13,3,9,20) -49.934 -DE/DX = 0.0 ! ! D41 D(4,3,13,14) 156.8035 -DE/DX = 0.0 ! ! D42 D(4,3,13,15) -87.8527 -DE/DX = 0.0 ! ! D43 D(4,3,13,16) 32.8474 -DE/DX = 0.0 ! ! D44 D(9,3,13,14) 57.945 -DE/DX = 0.0 ! ! D45 D(9,3,13,15) 173.2888 -DE/DX = 0.0 ! ! D46 D(9,3,13,16) -66.0112 -DE/DX = 0.0 ! ! D47 D(11,3,13,14) -45.4664 -DE/DX = 0.0 ! ! D48 D(11,3,13,15) 69.8774 -DE/DX = 0.0 ! ! D49 D(11,3,13,16) -169.4225 -DE/DX = 0.0 ! ! D50 D(2,7,9,3) 0.0187 -DE/DX = 0.0 ! ! D51 D(2,7,9,10) -102.6583 -DE/DX = 0.0 ! ! D52 D(2,7,9,20) 106.187 -DE/DX = 0.0 ! ! D53 D(8,7,9,3) 102.7022 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) 0.0252 -DE/DX = 0.0 ! ! D55 D(8,7,9,20) -151.1295 -DE/DX = 0.0 ! ! D56 D(12,7,9,3) -0.3239 -DE/DX = 0.0 ! ! D57 D(12,7,9,10) -103.001 -DE/DX = 0.0 ! ! D58 D(12,7,9,20) 105.8443 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.161 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.162 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0072 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -111.1193 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 69.0493 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 153.6323 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -26.199 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 0.5641 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -179.2673 -DE/DX = 0.0 ! ! D68 D(12,7,19,21) -134.4449 -DE/DX = 0.0 ! ! D69 D(12,7,19,22) 45.7237 -DE/DX = 0.0 ! ! D70 D(3,9,20,21) 111.0999 -DE/DX = 0.0 ! ! D71 D(3,9,20,23) -69.0713 -DE/DX = 0.0 ! ! D72 D(7,9,20,21) -0.5763 -DE/DX = 0.0 ! ! D73 D(7,9,20,23) 179.2525 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) -153.66 -DE/DX = 0.0 ! ! D75 D(10,9,20,23) 26.1688 -DE/DX = 0.0 ! ! D76 D(3,13,16,2) 0.0315 -DE/DX = 0.0 ! ! D77 D(3,13,16,17) 124.1102 -DE/DX = 0.0 ! ! D78 D(3,13,16,18) -119.6199 -DE/DX = 0.0 ! ! D79 D(14,13,16,2) -124.0435 -DE/DX = 0.0 ! ! D80 D(14,13,16,17) 0.0353 -DE/DX = 0.0 ! ! D81 D(14,13,16,18) 116.3052 -DE/DX = 0.0 ! ! D82 D(15,13,16,2) 119.6886 -DE/DX = 0.0 ! ! D83 D(15,13,16,17) -116.2326 -DE/DX = 0.0 ! ! D84 D(15,13,16,18) 0.0373 -DE/DX = 0.0 ! ! D85 D(7,19,21,20) -0.9246 -DE/DX = 0.0 ! ! D86 D(22,19,21,20) 178.9423 -DE/DX = 0.0 ! ! D87 D(9,20,21,19) 0.9291 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 17:06:48 2012.