Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104857/Gau-18011.inp" -scrdir="/home/scan-user-1/run/104857/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 29-Jan-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8732795.cx1b/rwf ---------------------------------------------------- # 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=2,140=1/1,2,3; 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=1,13=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=20,26=1/3(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=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- endo optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.48315 0.61147 0.07107 C 0.17807 0.06841 -0.50448 C 0.04313 2.61687 -0.29469 C 1.40318 2.12725 0.19512 H 1.66952 0.14968 1.07407 H 2.33458 0.32146 -0.59598 H 1.54983 2.43727 1.26113 H 2.21329 2.609 -0.40956 C -0.97299 0.45259 0.42119 H -1.93284 0.04641 0.01166 C -1.05276 1.96826 0.54657 H -2.05359 2.33368 0.2019 H -0.01594 3.73256 -0.20287 H 0.23717 -1.04727 -0.59632 C 0.68279 2.2173 -2.18523 C 0.79128 0.87381 -2.22939 C 0.09705 0.39414 -3.46641 C -0.08587 2.65916 -3.39196 H 1.05231 2.93264 -1.44978 H 1.27456 0.18051 -1.54025 O -0.09629 -0.69575 -3.97102 O -0.45407 3.73454 -3.8254 O -0.4224 1.51559 -4.14414 Add virtual bond connecting atoms H19 and C3 Dist= 2.96D+00. Add virtual bond connecting atoms H20 and C2 Dist= 2.86D+00. Add virtual bond connecting atoms H20 and H6 Dist= 2.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.5125 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.566 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(6,20) 1.4266 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.5229 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3486 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4974 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4974 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.2165 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.4095 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.4095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.474 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 109.0637 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.8732 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 67.168 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 160.6352 calculate D2E/DX2 analytically ! ! A12 A(14,2,20) 88.822 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 109.0642 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 74.1659 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A17 A(11,3,19) 162.7417 calculate D2E/DX2 analytically ! ! A18 A(13,3,19) 83.8973 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4746 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.4724 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A25 A(1,6,20) 81.6572 calculate D2E/DX2 analytically ! ! A26 A(2,9,10) 109.4716 calculate D2E/DX2 analytically ! ! A27 A(2,9,11) 109.8738 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 110.2543 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 109.8742 calculate D2E/DX2 analytically ! ! A30 A(3,11,12) 109.4759 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 110.2576 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.9913 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 130.416 calculate D2E/DX2 analytically ! ! A34 A(18,15,19) 121.5928 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 107.9913 calculate D2E/DX2 analytically ! ! A36 A(15,16,20) 130.416 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 121.5928 calculate D2E/DX2 analytically ! ! A38 A(16,17,21) 134.696 calculate D2E/DX2 analytically ! ! A39 A(16,17,23) 108.2523 calculate D2E/DX2 analytically ! ! A40 A(21,17,23) 117.0517 calculate D2E/DX2 analytically ! ! A41 A(15,18,22) 134.696 calculate D2E/DX2 analytically ! ! A42 A(15,18,23) 108.2523 calculate D2E/DX2 analytically ! ! A43 A(22,18,23) 117.0517 calculate D2E/DX2 analytically ! ! A44 A(3,19,15) 98.4427 calculate D2E/DX2 analytically ! ! A45 A(2,20,6) 95.32 calculate D2E/DX2 analytically ! ! A46 A(2,20,16) 99.1262 calculate D2E/DX2 analytically ! ! A47 A(6,20,16) 133.2191 calculate D2E/DX2 analytically ! ! A48 A(17,23,18) 107.5129 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) 100.0999 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.6752 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) -138.6829 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 179.2401 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 58.7508 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) -21.118 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8008 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.693 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,20) 20.8438 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,20) -100.1433 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,20) 139.6571 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -179.3055 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 59.4798 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) -58.817 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) 179.9683 calculate D2E/DX2 analytically ! ! D26 D(20,2,9,10) 105.4632 calculate D2E/DX2 analytically ! ! D27 D(20,2,9,11) -15.7516 calculate D2E/DX2 analytically ! ! D28 D(1,2,20,6) 15.5327 calculate D2E/DX2 analytically ! ! D29 D(1,2,20,16) -119.8268 calculate D2E/DX2 analytically ! ! D30 D(9,2,20,6) 98.1139 calculate D2E/DX2 analytically ! ! D31 D(9,2,20,16) -37.2456 calculate D2E/DX2 analytically ! ! D32 D(14,2,20,6) -96.6509 calculate D2E/DX2 analytically ! ! D33 D(14,2,20,16) 127.9897 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -61.7392 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -179.3038 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 58.7519 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -58.8127 calculate D2E/DX2 analytically ! ! D40 D(19,3,4,1) -102.74 calculate D2E/DX2 analytically ! ! D41 D(19,3,4,7) 136.0414 calculate D2E/DX2 analytically ! ! D42 D(19,3,4,8) 18.4769 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -59.5417 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 179.2366 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.9679 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) 58.7461 calculate D2E/DX2 analytically ! ! D47 D(19,3,11,9) 38.4673 calculate D2E/DX2 analytically ! ! D48 D(19,3,11,12) -82.7545 calculate D2E/DX2 analytically ! ! D49 D(4,3,19,15) 111.4512 calculate D2E/DX2 analytically ! ! D50 D(11,3,19,15) 8.0692 calculate D2E/DX2 analytically ! ! D51 D(13,3,19,15) -135.8615 calculate D2E/DX2 analytically ! ! D52 D(1,6,20,2) -19.8754 calculate D2E/DX2 analytically ! ! D53 D(1,6,20,16) 87.9485 calculate D2E/DX2 analytically ! ! D54 D(2,9,11,3) 0.0517 calculate D2E/DX2 analytically ! ! D55 D(2,9,11,12) 120.8031 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,3) -120.6921 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0593 calculate D2E/DX2 analytically ! ! D58 D(18,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D59 D(18,15,16,20) 180.0 calculate D2E/DX2 analytically ! ! D60 D(19,15,16,17) -180.0 calculate D2E/DX2 analytically ! ! D61 D(19,15,16,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,22) -180.0 calculate D2E/DX2 analytically ! ! D63 D(16,15,18,23) 0.0 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,22) 0.0 calculate D2E/DX2 analytically ! ! D65 D(19,15,18,23) 180.0 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,3) -73.0098 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,3) 106.9902 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,21) 180.0 calculate D2E/DX2 analytically ! ! D69 D(15,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D70 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D71 D(20,16,17,23) -180.0 calculate D2E/DX2 analytically ! ! D72 D(15,16,20,2) 81.6051 calculate D2E/DX2 analytically ! ! D73 D(15,16,20,6) -24.6441 calculate D2E/DX2 analytically ! ! D74 D(17,16,20,2) -98.3949 calculate D2E/DX2 analytically ! ! D75 D(17,16,20,6) 155.3559 calculate D2E/DX2 analytically ! ! D76 D(16,17,23,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(21,17,23,18) 180.0 calculate D2E/DX2 analytically ! ! D78 D(15,18,23,17) 0.0 calculate D2E/DX2 analytically ! ! D79 D(22,18,23,17) 180.0 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 1.483147 0.611468 0.071065 2 6 0 0.178071 0.068413 -0.504483 3 6 0 0.043131 2.616873 -0.294686 4 6 0 1.403180 2.127247 0.195121 5 1 0 1.669518 0.149682 1.074070 6 1 0 2.334581 0.321459 -0.595978 7 1 0 1.549832 2.437272 1.261127 8 1 0 2.213290 2.609002 -0.409556 9 6 0 -0.972987 0.452586 0.421189 10 1 0 -1.932837 0.046414 0.011661 11 6 0 -1.052763 1.968264 0.546567 12 1 0 -2.053590 2.333684 0.201897 13 1 0 -0.015942 3.732563 -0.202873 14 1 0 0.237166 -1.047265 -0.596323 15 6 0 0.682787 2.217302 -2.185230 16 6 0 0.791284 0.873805 -2.229392 17 6 0 0.097051 0.394139 -3.466413 18 6 0 -0.085866 2.659159 -3.391959 19 1 0 1.052305 2.932641 -1.449782 20 1 0 1.274560 0.180508 -1.540248 21 8 0 -0.096287 -0.695753 -3.971025 22 8 0 -0.454065 3.734537 -3.825396 23 8 0 -0.422398 1.515587 -4.144144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 3.462913 2.173206 3.256618 3.936056 3.757172 11 C 2.915105 2.495815 1.526232 2.486051 3.316069 12 H 3.935944 3.257413 2.173253 3.462936 4.403644 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.882733 2.774414 2.035429 2.488603 3.983934 16 C 2.416526 2.000000 2.709448 2.797105 3.494069 17 C 3.805554 2.980887 3.873410 4.256344 4.811278 18 C 4.318261 3.888335 3.100246 3.920118 5.415188 19 H 2.808281 3.140331 1.566010 1.864800 3.807314 20 H 1.680942 1.512502 3.000620 2.611099 2.644164 21 O 4.532320 3.560356 4.950595 5.251142 5.411637 22 O 5.356189 4.986835 3.736614 4.711400 6.431606 23 O 4.713441 3.962576 4.030865 4.747218 5.785462 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 H 4.319228 4.405263 4.892305 1.119822 0.000000 11 C 3.935921 2.739354 3.462920 1.522945 2.180404 12 H 4.893026 3.757306 4.319252 2.180440 2.298341 13 H 4.161144 2.504540 2.504911 3.473274 4.160313 14 H 2.504507 4.161155 4.160317 2.179301 2.504934 15 C 2.974621 3.560552 2.376739 3.556575 4.047292 16 C 2.314065 3.899173 2.888739 3.211800 3.623221 17 C 3.640222 5.351130 4.327639 4.032597 4.042074 18 C 4.375033 4.937200 3.766080 4.494001 4.671442 19 H 3.031746 2.800348 1.592073 3.708505 4.401953 20 H 1.426590 3.607833 2.838532 2.995451 3.565641 21 O 4.281913 6.316721 5.379555 4.623724 4.448091 22 O 5.463954 5.618826 4.477675 5.392027 5.523769 23 O 4.649340 5.827190 4.699953 4.719680 4.659465 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.179314 2.504538 0.000000 14 H 3.473259 4.161194 4.802668 0.000000 15 C 3.246054 3.633137 2.591134 3.657951 0.000000 16 C 3.507749 4.016930 3.595954 2.581564 1.348594 17 C 4.461384 4.673713 4.669961 3.214762 2.304005 18 C 4.113905 4.110192 3.365613 4.653763 1.497417 19 H 3.057245 3.568386 1.826420 4.151204 1.090475 20 H 3.601014 4.329875 4.008872 1.864030 2.216918 21 O 5.331085 5.515596 5.815101 3.409305 3.504555 22 O 4.753127 4.554115 3.648921 5.811226 2.506906 23 O 4.754477 4.713613 4.540243 4.426090 2.356095 16 17 18 19 20 16 C 0.000000 17 C 1.497417 0.000000 18 C 2.304005 2.273614 0.000000 19 H 2.216918 3.379838 2.267658 0.000000 20 H 1.090475 2.267658 3.379838 2.762574 0.000000 21 O 2.506906 1.216502 3.404535 4.565213 2.925018 22 O 3.504555 3.404535 1.216502 2.925018 4.565213 23 O 2.356095 1.409537 1.409537 3.382658 3.382658 21 22 23 21 O 0.000000 22 O 4.447098 0.000000 23 O 2.241951 2.241951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999269 0.764920 -1.055446 2 6 0 -1.312716 1.257574 0.215508 3 6 0 -1.329651 -1.302635 0.171706 4 6 0 -2.008656 -0.757770 -1.081871 5 1 0 -3.046571 1.159755 -1.091025 6 1 0 -1.458625 1.164879 -1.950839 7 1 0 -3.060690 -1.138181 -1.131912 8 1 0 -1.471930 -1.133076 -1.990204 9 6 0 -2.067827 0.722869 1.429299 10 1 0 -1.576994 1.090871 2.366133 11 6 0 -2.078554 -0.799808 1.402841 12 1 0 -1.594159 -1.207068 2.326684 13 1 0 -1.337032 -2.423464 0.152523 14 1 0 -1.305309 2.378396 0.234665 15 6 0 0.440487 -0.714039 -0.642629 16 6 0 0.379198 0.633146 -0.649084 17 6 0 1.653476 1.156923 -0.062458 18 6 0 1.756804 -1.114316 -0.051575 19 1 0 -0.282482 -1.456288 -0.982511 20 1 0 -0.408031 1.303400 -0.995735 21 8 0 2.101296 2.266233 0.158370 22 8 0 2.303401 -2.176220 0.179657 23 8 0 2.463061 0.057435 0.287533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551728 0.7111184 0.5684521 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0975058949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.239763837956 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0051 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=9.63D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=4.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.06D-04 Max=1.67D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.47D-04 Max=3.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.15D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.28D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.99D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 67 RMS=1.64D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 34 RMS=4.76D-08 Max=6.19D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.86D-09 Max=6.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.56978 -1.47428 -1.45273 -1.37860 -1.24491 Alpha occ. eigenvalues -- -1.19045 -1.15358 -0.96999 -0.88362 -0.87634 Alpha occ. eigenvalues -- -0.82777 -0.81493 -0.70045 -0.67516 -0.65049 Alpha occ. eigenvalues -- -0.64398 -0.62950 -0.60928 -0.59447 -0.56899 Alpha occ. eigenvalues -- -0.55311 -0.54730 -0.51767 -0.50680 -0.50542 Alpha occ. eigenvalues -- -0.47424 -0.46159 -0.45621 -0.45390 -0.43834 Alpha occ. eigenvalues -- -0.43681 -0.41958 -0.36475 -0.34925 Alpha virt. eigenvalues -- -0.06145 -0.03939 0.00255 0.04921 0.05830 Alpha virt. eigenvalues -- 0.05954 0.07772 0.09177 0.10184 0.10609 Alpha virt. eigenvalues -- 0.10770 0.12370 0.12618 0.12943 0.13014 Alpha virt. eigenvalues -- 0.13229 0.13725 0.13852 0.14126 0.14395 Alpha virt. eigenvalues -- 0.15107 0.15310 0.15512 0.16284 0.16696 Alpha virt. eigenvalues -- 0.18929 0.22073 0.22309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148581 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.893265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907419 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.891343 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.910581 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.123668 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865879 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.129434 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866354 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.879362 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.874889 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.188110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204364 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680523 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681369 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.761122 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.741957 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.245627 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.244298 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257345 Mulliken charges: 1 1 C -0.183163 2 C -0.148581 3 C -0.143618 4 C -0.177730 5 H 0.106735 6 H 0.092581 7 H 0.108657 8 H 0.089419 9 C -0.123668 10 H 0.134121 11 C -0.129434 12 H 0.133646 13 H 0.120638 14 H 0.125111 15 C -0.188110 16 C -0.204364 17 C 0.319477 18 C 0.318631 19 H 0.238878 20 H 0.258043 21 O -0.245627 22 O -0.244298 23 O -0.257345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016153 2 C -0.023470 3 C -0.022980 4 C 0.020347 9 C 0.010453 11 C 0.004212 15 C 0.050768 16 C 0.053679 17 C 0.319477 18 C 0.318631 21 O -0.245627 22 O -0.244298 23 O -0.257345 APT charges: 1 1 C -0.183163 2 C -0.148581 3 C -0.143618 4 C -0.177730 5 H 0.106735 6 H 0.092581 7 H 0.108657 8 H 0.089419 9 C -0.123668 10 H 0.134121 11 C -0.129434 12 H 0.133646 13 H 0.120638 14 H 0.125111 15 C -0.188110 16 C -0.204364 17 C 0.319477 18 C 0.318631 19 H 0.238878 20 H 0.258043 21 O -0.245627 22 O -0.244298 23 O -0.257345 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016153 2 C -0.023470 3 C -0.022980 4 C 0.020347 9 C 0.010453 11 C 0.004212 15 C 0.050768 16 C 0.053679 17 C 0.319477 18 C 0.318631 21 O -0.245627 22 O -0.244298 23 O -0.257345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0905 Y= -0.1688 Z= -1.7597 Tot= 5.3887 N-N= 4.600975058949D+02 E-N=-8.221975382293D+02 KE=-4.672931806171D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.990 -2.247 118.669 -31.470 1.006 70.979 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 -0.000092410 0.008714289 0.040549548 2 6 -0.066102782 -0.025661770 0.160129697 3 6 -0.058292938 -0.008854007 0.160678698 4 6 -0.002458965 -0.010083327 0.017926466 5 1 -0.000318643 -0.000167781 0.000923136 6 1 0.021588326 -0.000748664 0.014754034 7 1 -0.000803076 0.000131696 0.000625607 8 1 0.014228198 -0.000925767 0.010403952 9 6 0.040251966 0.091646083 -0.118342933 10 1 0.004426833 -0.010198674 0.030327563 11 6 0.048913112 -0.065578263 -0.131641048 12 1 0.003670075 0.005407808 0.031640146 13 1 -0.007272857 -0.003730182 -0.012539599 14 1 -0.007644566 0.005238559 -0.013294272 15 6 -0.027435267 0.043228534 -0.024494250 16 6 -0.026838005 -0.040776289 -0.043269351 17 6 -0.001725722 0.004263144 0.001679540 18 6 -0.002552863 -0.004303960 0.002913029 19 1 0.029854075 0.027403904 -0.054046526 20 1 0.038765726 -0.015319071 -0.069980691 21 8 -0.000433595 -0.002579478 -0.001807429 22 8 -0.000593082 0.002563938 -0.001663059 23 8 0.000866461 0.000329277 -0.001472259 ------------------------------------------------------------------- Cartesian Forces: Max 0.160678698 RMS 0.043818850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093332955 RMS 0.018802762 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22475 -0.00386 0.00117 0.00376 0.00616 Eigenvalues --- 0.00897 0.01185 0.01365 0.01604 0.01672 Eigenvalues --- 0.01927 0.02221 0.02509 0.02956 0.03022 Eigenvalues --- 0.03510 0.03657 0.03837 0.04206 0.04411 Eigenvalues --- 0.04583 0.04748 0.04926 0.05181 0.05683 Eigenvalues --- 0.06189 0.06481 0.07126 0.07425 0.07793 Eigenvalues --- 0.08592 0.09283 0.10228 0.12268 0.12711 Eigenvalues --- 0.13357 0.16764 0.17541 0.21869 0.23311 Eigenvalues --- 0.23519 0.25924 0.26870 0.28422 0.29956 Eigenvalues --- 0.31721 0.32056 0.32155 0.32514 0.32772 Eigenvalues --- 0.33598 0.33828 0.35809 0.36671 0.37037 Eigenvalues --- 0.39448 0.39973 0.40439 0.45993 0.51173 Eigenvalues --- 0.71162 1.19057 1.20202 Eigenvectors required to have negative eigenvalues: R7 A44 R11 A46 R16 1 -0.37203 -0.35557 -0.28105 -0.27876 -0.25754 D66 D73 D53 R9 R5 1 -0.22504 0.21506 -0.20225 0.19716 0.17511 RFO step: Lambda0=1.028816953D-02 Lambda=-1.47069074D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.05522730 RMS(Int)= 0.00737783 Iteration 2 RMS(Cart)= 0.00529976 RMS(Int)= 0.00215103 Iteration 3 RMS(Cart)= 0.00010497 RMS(Int)= 0.00214988 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00214988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.01065 0.00000 0.03553 0.03769 2.92186 R2 2.87795 0.00181 0.00000 0.00178 -0.00099 2.87697 R3 2.11616 0.00084 0.00000 -0.00277 -0.00277 2.11339 R4 2.11615 0.03248 0.00000 0.03358 0.03474 2.15088 R5 2.88417 -0.09333 0.00000 -0.07557 -0.07306 2.81110 R6 2.11840 -0.00453 0.00000 -0.00217 -0.00217 2.11623 R7 2.85821 0.05032 0.00000 0.02370 0.02309 2.88130 R8 2.88416 0.02362 0.00000 0.00075 -0.00230 2.88185 R9 2.88416 -0.08763 0.00000 -0.09963 -0.10037 2.78379 R10 2.11842 -0.00436 0.00000 -0.00840 -0.00840 2.11002 R11 2.95933 0.06591 0.00000 0.07275 0.07168 3.03101 R12 2.11615 0.00053 0.00000 0.00096 0.00096 2.11711 R13 2.11615 0.00428 0.00000 0.00124 0.00124 2.11739 R14 2.69586 0.04549 0.00000 0.05309 0.05255 2.74842 R15 2.11616 -0.01119 0.00000 -0.00773 -0.00773 2.10843 R16 2.87795 -0.06925 0.00000 -0.12533 -0.12296 2.75499 R17 2.11614 -0.01125 0.00000 -0.00846 -0.00846 2.10768 R18 2.54847 0.04781 0.00000 0.05053 0.05114 2.59961 R19 2.82971 -0.00152 0.00000 -0.01170 -0.01189 2.81782 R20 2.06070 0.03150 0.00000 0.00111 0.00035 2.06105 R21 2.82971 -0.00038 0.00000 -0.00317 -0.00296 2.82675 R22 2.06070 0.05236 0.00000 0.02445 0.02589 2.08659 R23 2.29885 0.00313 0.00000 0.00221 0.00221 2.30106 R24 2.66364 0.00491 0.00000 -0.00284 -0.00276 2.66087 R25 2.29885 0.00304 0.00000 0.00248 0.00248 2.30133 R26 2.66364 0.00428 0.00000 0.00133 0.00116 2.66480 A1 1.91767 0.00393 0.00000 0.00205 0.00169 1.91936 A2 1.91065 -0.00314 0.00000 -0.00043 -0.00044 1.91021 A3 1.91068 -0.00402 0.00000 -0.00052 0.00019 1.91087 A4 1.92433 -0.00673 0.00000 -0.00642 -0.00634 1.91799 A5 1.92432 0.00261 0.00000 -0.00656 -0.00751 1.91681 A6 1.87569 0.00731 0.00000 0.01208 0.01261 1.88831 A7 1.90352 -0.01630 0.00000 -0.01704 -0.01477 1.88875 A8 1.91765 0.00300 0.00000 -0.00684 -0.00834 1.90931 A9 1.17230 0.01606 0.00000 0.01537 0.01351 1.18581 A10 1.91767 0.01767 0.00000 0.01424 0.01490 1.93257 A11 2.80361 -0.01763 0.00000 -0.00283 -0.00421 2.79941 A12 1.55024 -0.00170 0.00000 -0.01051 -0.00995 1.54028 A13 1.90353 -0.02278 0.00000 0.01766 0.02569 1.92922 A14 1.91767 0.00718 0.00000 0.01612 0.01456 1.93223 A15 1.29444 0.03215 0.00000 0.04848 0.05620 1.35064 A16 1.91768 0.01946 0.00000 0.04650 0.03957 1.95725 A17 2.84038 -0.03035 0.00000 -0.12327 -0.12782 2.71256 A18 1.46428 0.00219 0.00000 0.02133 0.01626 1.48055 A19 1.91766 -0.00352 0.00000 0.00393 -0.00066 1.91700 A20 1.92433 -0.00420 0.00000 -0.00694 -0.00565 1.91868 A21 1.92433 0.00216 0.00000 0.00497 0.00636 1.93068 A22 1.91069 0.00329 0.00000 -0.00195 -0.00045 1.91024 A23 1.91065 0.00642 0.00000 0.00069 0.00193 1.91258 A24 1.87568 -0.00404 0.00000 -0.00083 -0.00154 1.87414 A25 1.42519 0.01128 0.00000 0.00643 0.00438 1.42956 A26 1.91064 0.01162 0.00000 0.02807 0.02427 1.93491 A27 1.91766 0.02294 0.00000 0.03553 0.03532 1.95298 A28 1.92430 -0.00209 0.00000 0.01869 0.01714 1.94144 A29 1.91767 0.03064 0.00000 0.04385 0.03984 1.95751 A30 1.91071 0.00795 0.00000 0.03815 0.03899 1.94970 A31 1.92436 -0.00466 0.00000 0.02586 0.02234 1.94669 A32 1.88480 -0.00356 0.00000 -0.00484 -0.00434 1.88046 A33 2.27619 -0.01189 0.00000 -0.00185 -0.00294 2.27325 A34 2.12219 0.01545 0.00000 0.00669 0.00722 2.12942 A35 1.88480 -0.00611 0.00000 -0.00995 -0.01083 1.87398 A36 2.27619 -0.00852 0.00000 0.00217 0.00318 2.27937 A37 2.12219 0.01463 0.00000 0.00778 0.00652 2.12872 A38 2.35089 0.00008 0.00000 -0.00334 -0.00353 2.34736 A39 1.88936 0.00086 0.00000 0.00527 0.00564 1.89500 A40 2.04294 -0.00095 0.00000 -0.00193 -0.00212 2.04082 A41 2.35089 0.00041 0.00000 0.00055 0.00063 2.35152 A42 1.88936 0.00003 0.00000 0.00487 0.00462 1.89398 A43 2.04294 -0.00044 0.00000 -0.00542 -0.00534 2.03760 A44 1.71815 0.00626 0.00000 0.00799 0.00683 1.72498 A45 1.66365 -0.02294 0.00000 -0.00039 0.00202 1.66567 A46 1.73008 0.00076 0.00000 -0.10906 -0.11140 1.61867 A47 2.32511 0.01863 0.00000 0.03482 0.03340 2.35851 A48 1.87645 0.00877 0.00000 0.00465 0.00470 1.88115 D1 -1.03920 0.02092 0.00000 0.02666 0.02810 -1.01111 D2 3.14105 0.00754 0.00000 0.02400 0.02400 -3.11814 D3 1.74707 0.00391 0.00000 0.02615 0.02568 1.77276 D4 1.07643 0.01309 0.00000 0.01975 0.02104 1.09748 D5 -1.02650 -0.00030 0.00000 0.01708 0.01695 -1.00955 D6 -2.42047 -0.00393 0.00000 0.01923 0.01863 -2.40184 D7 3.12833 0.01776 0.00000 0.03382 0.03619 -3.11866 D8 1.02539 0.00438 0.00000 0.03115 0.03210 1.05749 D9 -0.36858 0.00075 0.00000 0.03330 0.03378 -0.33480 D10 0.00091 -0.00407 0.00000 0.03322 0.03295 0.03386 D11 2.10837 -0.00493 0.00000 0.02889 0.02837 2.13675 D12 -2.10649 -0.01117 0.00000 0.02665 0.02688 -2.07961 D13 -2.10650 0.00161 0.00000 0.03654 0.03646 -2.07003 D14 0.00096 0.00075 0.00000 0.03221 0.03189 0.03285 D15 2.06928 -0.00549 0.00000 0.02997 0.03040 2.09968 D16 2.10836 -0.00486 0.00000 0.02969 0.02948 2.13784 D17 -2.06737 -0.00572 0.00000 0.02536 0.02491 -2.04246 D18 0.00095 -0.01196 0.00000 0.02312 0.02341 0.02437 D19 0.36379 0.00148 0.00000 -0.03506 -0.03547 0.32833 D20 -1.74783 -0.00246 0.00000 -0.03311 -0.03294 -1.78077 D21 2.43748 -0.00028 0.00000 -0.02890 -0.02854 2.40894 D22 -3.12947 0.01432 0.00000 0.04963 0.04990 -3.07957 D23 1.03812 -0.00501 0.00000 -0.01384 -0.01297 1.02515 D24 -1.02655 0.01869 0.00000 0.03936 0.03948 -0.98707 D25 3.14104 -0.00063 0.00000 -0.02411 -0.02340 3.11764 D26 1.84068 0.00503 0.00000 0.05036 0.04924 1.88992 D27 -0.27492 -0.01429 0.00000 -0.01310 -0.01363 -0.28855 D28 0.27110 -0.00116 0.00000 -0.02499 -0.02511 0.24598 D29 -2.09137 -0.01363 0.00000 -0.02940 -0.03339 -2.12477 D30 1.71241 0.00897 0.00000 -0.03094 -0.02834 1.68407 D31 -0.65006 -0.00350 0.00000 -0.03536 -0.03662 -0.68668 D32 -1.68688 -0.00214 0.00000 -0.01934 -0.01786 -1.70474 D33 2.23384 -0.01461 0.00000 -0.02376 -0.02614 2.20770 D34 1.03811 -0.02076 0.00000 -0.07486 -0.07344 0.96467 D35 -1.07755 -0.01544 0.00000 -0.06752 -0.06576 -1.14331 D36 -3.12944 -0.01622 0.00000 -0.06579 -0.06475 3.08900 D37 3.14108 -0.00666 0.00000 0.00313 0.00321 -3.13889 D38 1.02541 -0.00134 0.00000 0.01047 0.01090 1.03631 D39 -1.02647 -0.00211 0.00000 0.01221 0.01190 -1.01457 D40 -1.79315 0.00711 0.00000 0.04223 0.04068 -1.75247 D41 2.37437 0.01243 0.00000 0.04957 0.04836 2.42273 D42 0.32248 0.01165 0.00000 0.05131 0.04937 0.37185 D43 -1.03920 0.00404 0.00000 0.04265 0.04465 -0.99455 D44 3.12827 -0.01465 0.00000 -0.04140 -0.03997 3.08829 D45 3.14103 -0.00253 0.00000 -0.01670 -0.01772 3.12332 D46 1.02531 -0.02122 0.00000 -0.10074 -0.10233 0.92298 D47 0.67138 0.01593 0.00000 0.17002 0.16612 0.83750 D48 -1.44434 -0.00276 0.00000 0.08598 0.08150 -1.36284 D49 1.94519 0.00515 0.00000 -0.01387 -0.01723 1.92796 D50 0.14083 -0.00712 0.00000 -0.17265 -0.16799 -0.02716 D51 -2.37123 0.00449 0.00000 -0.01557 -0.01897 -2.39020 D52 -0.34689 0.00388 0.00000 0.03178 0.03205 -0.31484 D53 1.53499 -0.01091 0.00000 -0.11057 -0.11454 1.42045 D54 0.00090 0.00160 0.00000 -0.02104 -0.02609 -0.02519 D55 2.10841 0.02825 0.00000 0.07121 0.06837 2.17678 D56 -2.10647 -0.02630 0.00000 -0.09079 -0.09356 -2.20003 D57 0.00104 0.00036 0.00000 0.00146 0.00091 0.00194 D58 0.00000 0.00297 0.00000 0.01860 0.01943 0.01943 D59 3.14159 0.00745 0.00000 -0.03453 -0.03186 3.10974 D60 -3.14159 0.00453 0.00000 0.00739 0.00771 -3.13388 D61 0.00000 0.00901 0.00000 -0.04574 -0.04358 -0.04358 D62 -3.14159 0.00069 0.00000 -0.00004 -0.00026 3.14133 D63 0.00000 -0.00311 0.00000 -0.01439 -0.01528 -0.01528 D64 0.00000 -0.00070 0.00000 0.00998 0.01029 0.01029 D65 3.14159 -0.00450 0.00000 -0.00437 -0.00473 3.13687 D66 -1.27426 0.01175 0.00000 -0.00247 0.00457 -1.26969 D67 1.86733 0.01349 0.00000 -0.01499 -0.00859 1.85874 D68 3.14159 0.00082 0.00000 -0.01455 -0.01403 3.12757 D69 0.00000 -0.00190 0.00000 -0.01698 -0.01751 -0.01751 D70 0.00000 -0.00318 0.00000 0.03295 0.03187 0.03187 D71 -3.14159 -0.00590 0.00000 0.03051 0.02839 -3.11321 D72 1.42428 -0.01032 0.00000 0.06707 0.06489 1.48917 D73 -0.43012 0.01374 0.00000 0.16413 0.16489 -0.26523 D74 -1.71732 -0.00532 0.00000 0.00774 0.00719 -1.71013 D75 2.71147 0.01875 0.00000 0.10480 0.10719 2.81866 D76 0.00000 -0.00010 0.00000 0.00761 0.00776 0.00776 D77 3.14159 -0.00227 0.00000 0.00567 0.00497 -3.13662 D78 0.00000 0.00186 0.00000 0.00344 0.00405 0.00405 D79 3.14159 -0.00117 0.00000 -0.00801 -0.00790 3.13369 Item Value Threshold Converged? Maximum Force 0.093333 0.000450 NO RMS Force 0.018803 0.000300 NO Maximum Displacement 0.250707 0.001800 NO RMS Displacement 0.058812 0.001200 NO Predicted change in Energy=-6.472625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491255 0.612570 0.097340 2 6 0 0.192038 0.092951 -0.560462 3 6 0 0.081233 2.640118 -0.249014 4 6 0 1.426972 2.125841 0.251153 5 1 0 1.618548 0.133261 1.099727 6 1 0 2.384049 0.327801 -0.548665 7 1 0 1.556545 2.406122 1.328084 8 1 0 2.253868 2.616430 -0.324201 9 6 0 -0.957020 0.507397 0.288520 10 1 0 -1.914924 0.099540 -0.112646 11 6 0 -1.023656 1.955411 0.444144 12 1 0 -2.017080 2.355419 0.132569 13 1 0 0.019472 3.750153 -0.145356 14 1 0 0.239203 -1.022600 -0.646541 15 6 0 0.667692 2.226044 -2.194287 16 6 0 0.793106 0.856399 -2.222083 17 6 0 0.065298 0.365783 -3.433346 18 6 0 -0.161234 2.630321 -3.365995 19 1 0 1.056943 2.954997 -1.482494 20 1 0 1.345352 0.171729 -1.554663 21 8 0 -0.124556 -0.729972 -3.929324 22 8 0 -0.566814 3.692001 -3.803496 23 8 0 -0.503125 1.471870 -4.093754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546180 0.000000 3 C 2.493807 2.568529 0.000000 4 C 1.522426 2.513250 1.525012 0.000000 5 H 1.118356 2.189243 3.235239 2.174202 0.000000 6 H 1.138199 2.204587 3.277127 2.188299 1.827849 7 H 2.176195 3.283176 2.172219 1.120324 2.285145 8 H 2.185116 3.267248 2.174065 1.120476 2.932120 9 C 2.457979 1.487572 2.432162 2.881697 2.726093 10 H 3.450992 2.154037 3.233849 3.925113 3.735828 11 C 2.871981 2.440472 1.473116 2.464116 3.275861 12 H 3.917547 3.237168 2.151645 3.453731 4.369344 13 H 3.474114 3.684728 1.116573 2.185558 4.145983 14 H 2.189697 1.119860 3.687612 3.482719 2.507601 15 C 2.921148 2.728684 2.073519 2.562562 4.016764 16 C 2.434458 1.924869 2.753438 2.851345 3.498386 17 C 3.815757 2.888591 3.913161 4.304358 4.797437 18 C 4.335519 3.799218 3.126413 3.982544 5.417158 19 H 2.858577 3.128820 1.603942 1.957026 3.865935 20 H 1.716025 1.524721 3.065235 2.661990 2.668689 21 O 4.541728 3.482336 4.994451 5.295215 5.392118 22 O 5.379132 4.903702 3.763080 4.782073 6.440655 23 O 4.720298 3.856011 4.060579 4.799080 5.767635 6 7 8 9 10 6 H 0.000000 7 H 2.919994 0.000000 8 H 2.303291 1.805695 0.000000 9 C 3.449039 3.317207 3.890148 0.000000 10 H 4.327053 4.409889 4.874251 1.115734 0.000000 11 C 3.904771 2.764404 3.430666 1.457877 2.132752 12 H 4.893388 3.768636 4.303227 2.136173 2.271466 13 H 4.179279 2.517943 2.511940 3.414272 4.131577 14 H 2.536440 4.170212 4.171968 2.155499 2.486867 15 C 3.042577 3.637249 2.483059 3.428960 3.940197 16 C 2.368722 3.948185 2.972119 3.080239 3.515108 17 C 3.701274 5.390549 4.418375 3.862315 3.875463 18 C 4.440428 5.003539 3.883995 4.300647 4.479348 19 H 3.087945 2.906924 1.699677 3.630879 4.343053 20 H 1.454400 3.653402 2.883748 2.968318 3.565673 21 O 4.340604 6.348349 5.463719 4.473733 4.296574 22 O 5.533476 5.700460 4.606365 5.199862 5.324054 23 O 4.712995 5.874639 4.808384 4.510051 4.441361 11 12 13 14 15 11 C 0.000000 12 H 1.115337 0.000000 13 H 2.157944 2.483962 0.000000 14 H 3.413643 4.136283 4.804023 0.000000 15 C 3.145667 3.555136 2.634619 3.623921 0.000000 16 C 3.408404 3.960882 3.644875 2.513917 1.375655 17 C 4.329858 4.583743 4.718786 3.118353 2.314890 18 C 3.964396 3.969847 3.414556 4.571609 1.491126 19 H 3.006659 3.523852 1.869908 4.145937 1.090660 20 H 3.576165 4.349851 4.068074 1.864047 2.255782 21 O 5.210268 5.440613 5.866062 3.315813 3.517960 22 O 4.611605 4.402537 3.705281 5.730924 2.502517 23 O 4.593178 4.575426 4.588412 4.319341 2.355327 16 17 18 19 20 16 C 0.000000 17 C 1.495850 0.000000 18 C 2.316484 2.276837 0.000000 19 H 2.240696 3.390165 2.266483 0.000000 20 H 1.104174 2.281589 3.405202 2.799102 0.000000 21 O 2.504666 1.217669 3.407383 4.578419 2.934742 22 O 3.520069 3.405922 1.217813 2.926912 4.594121 23 O 2.358425 1.408074 1.410153 3.384104 3.399150 21 22 23 21 O 0.000000 22 O 4.445816 0.000000 23 O 2.240193 2.239930 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 -2.052066 0.822636 -0.971704 2 6 0 -1.218239 1.255595 0.256282 3 6 0 -1.399912 -1.304491 0.154838 4 6 0 -2.129453 -0.696362 -1.038313 5 1 0 -3.081313 1.253025 -0.893383 6 1 0 -1.569227 1.226511 -1.919991 7 1 0 -3.200424 -1.025052 -1.027789 8 1 0 -1.672966 -1.073390 -1.989595 9 6 0 -1.854950 0.687131 1.474608 10 1 0 -1.323903 1.026100 2.395450 11 6 0 -1.936512 -0.767331 1.417213 12 1 0 -1.453961 -1.239828 2.304832 13 1 0 -1.445307 -2.419563 0.118919 14 1 0 -1.188090 2.373769 0.309821 15 6 0 0.407752 -0.725672 -0.679906 16 6 0 0.357187 0.649007 -0.668489 17 6 0 1.647074 1.138565 -0.090482 18 6 0 1.712631 -1.137326 -0.087211 19 1 0 -0.325460 -1.454928 -1.026497 20 1 0 -0.418090 1.342615 -1.038694 21 8 0 2.120120 2.238578 0.130687 22 8 0 2.253730 -2.205226 0.136106 23 8 0 2.435858 0.024176 0.253946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604521 0.7275813 0.5786449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.4874441035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.007358 -0.016212 0.008895 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.175757861965 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0038 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 0.001966724 0.003776161 0.025829249 2 6 -0.034857793 -0.021200877 0.127173100 3 6 -0.033442474 -0.003589115 0.122952055 4 6 -0.003107346 -0.007562608 0.008357910 5 1 0.000080560 -0.001234711 -0.000308191 6 1 0.009146165 0.001470444 0.019998696 7 1 -0.000999431 0.000703164 0.000342943 8 1 0.009028553 -0.001306363 0.007135524 9 6 0.020179409 0.064170744 -0.096740724 10 1 0.001044715 -0.013223896 0.028161742 11 6 0.027171587 -0.040035266 -0.102667780 12 1 0.000190974 0.006650219 0.030208033 13 1 -0.004885180 -0.001574216 -0.012540540 14 1 -0.006264258 0.003619463 -0.012599642 15 6 -0.023732886 0.024602686 -0.007381034 16 6 -0.030579503 -0.029793364 -0.017231333 17 6 -0.001849988 0.003213408 0.002057964 18 6 -0.000913147 -0.003325516 0.002807870 19 1 0.028911041 0.021769997 -0.048493139 20 1 0.042975502 -0.007239777 -0.073557214 21 8 -0.000159914 -0.001399792 -0.001231023 22 8 -0.000762610 0.001434895 -0.000918673 23 8 0.000859300 0.000074321 -0.001355793 ------------------------------------------------------------------- Cartesian Forces: Max 0.127173100 RMS 0.033832213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056974656 RMS 0.012843006 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.22535 -0.00693 0.00202 0.00363 0.00620 Eigenvalues --- 0.00897 0.01181 0.01356 0.01603 0.01670 Eigenvalues --- 0.01954 0.02228 0.02537 0.02957 0.03022 Eigenvalues --- 0.03521 0.03652 0.03830 0.04216 0.04413 Eigenvalues --- 0.04596 0.04751 0.04925 0.05178 0.05652 Eigenvalues --- 0.06191 0.06494 0.07118 0.07423 0.07779 Eigenvalues --- 0.08581 0.09279 0.10198 0.12250 0.12682 Eigenvalues --- 0.13326 0.16762 0.17499 0.21856 0.23305 Eigenvalues --- 0.23544 0.25991 0.27217 0.28467 0.29957 Eigenvalues --- 0.31721 0.32055 0.32150 0.32513 0.32771 Eigenvalues --- 0.33610 0.33873 0.35786 0.36664 0.37237 Eigenvalues --- 0.39710 0.40269 0.40435 0.45982 0.51184 Eigenvalues --- 0.71117 1.19057 1.20202 Eigenvectors required to have negative eigenvalues: R7 A44 R11 A46 R16 1 -0.37397 -0.35131 -0.27937 -0.27643 -0.25483 D73 D66 D53 R9 R5 1 0.22340 -0.22246 -0.20338 0.19882 0.17556 RFO step: Lambda0=2.592720047D-03 Lambda=-1.02153690D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05235467 RMS(Int)= 0.00603899 Iteration 2 RMS(Cart)= 0.00556399 RMS(Int)= 0.00220369 Iteration 3 RMS(Cart)= 0.00008472 RMS(Int)= 0.00220312 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00220312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92186 0.00996 0.00000 0.03351 0.03448 2.95633 R2 2.87697 0.00179 0.00000 -0.00097 -0.00369 2.87327 R3 2.11339 0.00026 0.00000 -0.00246 -0.00246 2.11092 R4 2.15088 0.02058 0.00000 0.02134 0.02194 2.17282 R5 2.81110 -0.05697 0.00000 -0.05547 -0.05306 2.75804 R6 2.11623 -0.00290 0.00000 -0.00305 -0.00305 2.11318 R7 2.88130 0.03577 0.00000 0.07069 0.07055 2.95185 R8 2.88185 0.01309 0.00000 -0.01979 -0.02246 2.85939 R9 2.78379 -0.05189 0.00000 -0.07954 -0.08035 2.70344 R10 2.11002 -0.00246 0.00000 -0.00851 -0.00851 2.10151 R11 3.03101 0.04889 0.00000 0.11494 0.11378 3.14480 R12 2.11711 0.00039 0.00000 0.00208 0.00208 2.11918 R13 2.11739 0.00243 0.00000 0.00058 0.00058 2.11797 R14 2.74842 0.03223 0.00000 0.05679 0.05686 2.80527 R15 2.10843 -0.00619 0.00000 -0.00675 -0.00675 2.10168 R16 2.75499 -0.03791 0.00000 -0.05482 -0.05285 2.70214 R17 2.10768 -0.00622 0.00000 -0.00824 -0.00824 2.09944 R18 2.59961 0.03138 0.00000 0.03392 0.03501 2.63462 R19 2.81782 -0.00174 0.00000 -0.01139 -0.01164 2.80618 R20 2.06105 0.01915 0.00000 -0.00219 -0.00277 2.05828 R21 2.82675 -0.00072 0.00000 0.00124 0.00152 2.82826 R22 2.08659 0.03197 0.00000 0.02001 0.02186 2.10845 R23 2.30106 0.00179 0.00000 0.00157 0.00157 2.30263 R24 2.66087 0.00252 0.00000 -0.00411 -0.00399 2.65689 R25 2.30133 0.00183 0.00000 0.00198 0.00198 2.30331 R26 2.66480 0.00242 0.00000 0.00182 0.00161 2.66642 A1 1.91936 0.00300 0.00000 0.00832 0.00784 1.92720 A2 1.91021 -0.00268 0.00000 -0.00576 -0.00591 1.90429 A3 1.91087 -0.00100 0.00000 0.01103 0.01167 1.92255 A4 1.91799 -0.00404 0.00000 -0.00229 -0.00195 1.91604 A5 1.91681 -0.00047 0.00000 -0.02075 -0.02160 1.89521 A6 1.88831 0.00520 0.00000 0.00951 0.01002 1.89833 A7 1.88875 -0.00894 0.00000 -0.00978 -0.00775 1.88101 A8 1.90931 0.00172 0.00000 -0.00410 -0.00540 1.90391 A9 1.18581 0.00936 0.00000 0.01167 0.00999 1.19580 A10 1.93257 0.01387 0.00000 0.01775 0.01832 1.95089 A11 2.79941 -0.01499 0.00000 -0.00447 -0.00588 2.79353 A12 1.54028 -0.00040 0.00000 -0.01407 -0.01337 1.52691 A13 1.92922 -0.01119 0.00000 0.04124 0.04840 1.97762 A14 1.93223 0.00518 0.00000 0.02074 0.01836 1.95059 A15 1.35064 0.02288 0.00000 0.05329 0.05917 1.40981 A16 1.95725 0.01321 0.00000 0.03919 0.03013 1.98738 A17 2.71256 -0.02561 0.00000 -0.14346 -0.14773 2.56483 A18 1.48055 0.00102 0.00000 0.01167 0.00619 1.48674 A19 1.91700 -0.00118 0.00000 0.00528 0.00102 1.91801 A20 1.91868 -0.00256 0.00000 -0.00171 -0.00066 1.91802 A21 1.93068 0.00080 0.00000 0.00116 0.00258 1.93326 A22 1.91024 0.00124 0.00000 -0.00623 -0.00444 1.90581 A23 1.91258 0.00414 0.00000 0.00312 0.00390 1.91648 A24 1.87414 -0.00242 0.00000 -0.00188 -0.00255 1.87158 A25 1.42956 0.00685 0.00000 0.01748 0.01539 1.44496 A26 1.93491 0.00872 0.00000 0.02988 0.02599 1.96090 A27 1.95298 0.01649 0.00000 0.03391 0.03282 1.98580 A28 1.94144 0.00044 0.00000 0.02389 0.02218 1.96362 A29 1.95751 0.01945 0.00000 0.02287 0.01828 1.97579 A30 1.94970 0.00858 0.00000 0.05323 0.05412 2.00383 A31 1.94669 -0.00172 0.00000 0.02849 0.02457 1.97126 A32 1.88046 -0.00276 0.00000 -0.00078 -0.00018 1.88028 A33 2.27325 -0.00578 0.00000 -0.00065 -0.00212 2.27113 A34 2.12942 0.00858 0.00000 0.00125 0.00198 2.13140 A35 1.87398 -0.00408 0.00000 -0.01062 -0.01177 1.86220 A36 2.27937 -0.00543 0.00000 0.00745 0.00827 2.28764 A37 2.12872 0.00958 0.00000 0.00017 -0.00135 2.12736 A38 2.34736 0.00000 0.00000 -0.00452 -0.00476 2.34260 A39 1.89500 0.00092 0.00000 0.00558 0.00605 1.90105 A40 2.04082 -0.00092 0.00000 -0.00106 -0.00131 2.03951 A41 2.35152 0.00011 0.00000 0.00164 0.00176 2.35329 A42 1.89398 0.00056 0.00000 0.00359 0.00327 1.89725 A43 2.03760 -0.00071 0.00000 -0.00538 -0.00526 2.03234 A44 1.72498 -0.00020 0.00000 0.02612 0.02344 1.74842 A45 1.66567 -0.01460 0.00000 -0.01772 -0.01603 1.64964 A46 1.61867 -0.00299 0.00000 -0.11061 -0.11277 1.50591 A47 2.35851 0.01231 0.00000 0.01668 0.01215 2.37066 A48 1.88115 0.00530 0.00000 0.00174 0.00182 1.88297 D1 -1.01111 0.01676 0.00000 0.02963 0.03063 -0.98047 D2 -3.11814 0.00432 0.00000 0.01643 0.01628 -3.10185 D3 1.77276 0.00157 0.00000 0.02579 0.02496 1.79772 D4 1.09748 0.01196 0.00000 0.02838 0.02937 1.12685 D5 -1.00955 -0.00049 0.00000 0.01518 0.01502 -0.99453 D6 -2.40184 -0.00324 0.00000 0.02454 0.02370 -2.37815 D7 -3.11866 0.01610 0.00000 0.04306 0.04501 -3.07365 D8 1.05749 0.00365 0.00000 0.02986 0.03066 1.08815 D9 -0.33480 0.00090 0.00000 0.03922 0.03933 -0.29546 D10 0.03386 -0.00290 0.00000 0.03543 0.03463 0.06849 D11 2.13675 -0.00373 0.00000 0.02999 0.02937 2.16612 D12 -2.07961 -0.00781 0.00000 0.02731 0.02740 -2.05221 D13 -2.07003 0.00109 0.00000 0.03874 0.03823 -2.03180 D14 0.03285 0.00025 0.00000 0.03330 0.03297 0.06582 D15 2.09968 -0.00383 0.00000 0.03062 0.03100 2.13068 D16 2.13784 -0.00254 0.00000 0.04118 0.04022 2.17805 D17 -2.04246 -0.00337 0.00000 0.03574 0.03496 -2.00751 D18 0.02437 -0.00745 0.00000 0.03306 0.03298 0.05735 D19 0.32833 0.00031 0.00000 -0.03632 -0.03684 0.29149 D20 -1.78077 -0.00246 0.00000 -0.04053 -0.04017 -1.82094 D21 2.40894 -0.00043 0.00000 -0.03133 -0.03114 2.37780 D22 -3.07957 0.01384 0.00000 0.05744 0.05750 -3.02207 D23 1.02515 -0.00559 0.00000 -0.02163 -0.02082 1.00433 D24 -0.98707 0.01863 0.00000 0.05689 0.05691 -0.93016 D25 3.11764 -0.00080 0.00000 -0.02217 -0.02141 3.09623 D26 1.88992 0.00489 0.00000 0.04813 0.04710 1.93702 D27 -0.28855 -0.01454 0.00000 -0.03094 -0.03123 -0.31977 D28 0.24598 -0.00145 0.00000 -0.03240 -0.03197 0.21402 D29 -2.12477 -0.01100 0.00000 -0.02587 -0.02990 -2.15466 D30 1.68407 0.00978 0.00000 -0.02536 -0.02261 1.66147 D31 -0.68668 0.00024 0.00000 -0.01883 -0.02054 -0.70721 D32 -1.70474 -0.00170 0.00000 -0.03194 -0.03001 -1.73475 D33 2.20770 -0.01124 0.00000 -0.02541 -0.02795 2.17975 D34 0.96467 -0.01593 0.00000 -0.07291 -0.07144 0.89323 D35 -1.14331 -0.01281 0.00000 -0.07018 -0.06848 -1.21178 D36 3.08900 -0.01302 0.00000 -0.06608 -0.06505 3.02395 D37 -3.13889 -0.00325 0.00000 0.02232 0.02259 -3.11631 D38 1.03631 -0.00014 0.00000 0.02505 0.02555 1.06186 D39 -1.01457 -0.00034 0.00000 0.02915 0.02898 -0.98559 D40 -1.75247 0.00609 0.00000 0.05180 0.04991 -1.70256 D41 2.42273 0.00920 0.00000 0.05454 0.05288 2.47561 D42 0.37185 0.00899 0.00000 0.05864 0.05630 0.42815 D43 -0.99455 0.00669 0.00000 0.05745 0.05967 -0.93488 D44 3.08829 -0.01317 0.00000 -0.04096 -0.03891 3.04938 D45 3.12332 -0.00132 0.00000 -0.02876 -0.03004 3.09328 D46 0.92298 -0.02119 0.00000 -0.12716 -0.12862 0.79435 D47 0.83750 0.01470 0.00000 0.15362 0.14771 0.98520 D48 -1.36284 -0.00517 0.00000 0.05521 0.04912 -1.31372 D49 1.92796 0.00085 0.00000 -0.03088 -0.03447 1.89349 D50 -0.02716 -0.00674 0.00000 -0.16215 -0.15708 -0.18425 D51 -2.39020 0.00159 0.00000 -0.02272 -0.02741 -2.41761 D52 -0.31484 0.00297 0.00000 0.04080 0.04037 -0.27447 D53 1.42045 -0.01319 0.00000 -0.13261 -0.13614 1.28431 D54 -0.02519 -0.00146 0.00000 -0.03276 -0.03718 -0.06237 D55 2.17678 0.02394 0.00000 0.07892 0.07568 2.25247 D56 -2.20003 -0.02561 0.00000 -0.11549 -0.11776 -2.31779 D57 0.00194 -0.00021 0.00000 -0.00380 -0.00490 -0.00296 D58 0.01943 0.00274 0.00000 0.02255 0.02318 0.04261 D59 3.10974 0.00477 0.00000 -0.04605 -0.04410 3.06564 D60 -3.13388 0.00689 0.00000 0.00512 0.00521 -3.12867 D61 -0.04358 0.00892 0.00000 -0.06348 -0.06206 -0.10564 D62 3.14133 0.00115 0.00000 -0.00423 -0.00445 3.13689 D63 -0.01528 -0.00251 0.00000 -0.01750 -0.01827 -0.03355 D64 0.01029 -0.00248 0.00000 0.01147 0.01180 0.02210 D65 3.13687 -0.00614 0.00000 -0.00179 -0.00202 3.13484 D66 -1.26969 0.00374 0.00000 0.01523 0.02116 -1.24853 D67 1.85874 0.00832 0.00000 -0.00436 0.00093 1.85967 D68 3.12757 -0.00007 0.00000 -0.01804 -0.01743 3.11014 D69 -0.01751 -0.00208 0.00000 -0.02061 -0.02095 -0.03846 D70 0.03187 -0.00140 0.00000 0.04306 0.04189 0.07377 D71 -3.11321 -0.00340 0.00000 0.04049 0.03837 -3.07484 D72 1.48917 -0.00343 0.00000 0.07136 0.06982 1.55899 D73 -0.26523 0.01773 0.00000 0.20690 0.20702 -0.05821 D74 -1.71013 -0.00157 0.00000 -0.00605 -0.00631 -1.71644 D75 2.81866 0.01960 0.00000 0.12950 0.13089 2.94955 D76 0.00776 0.00057 0.00000 0.00960 0.00968 0.01744 D77 -3.13662 -0.00103 0.00000 0.00753 0.00684 -3.12978 D78 0.00405 0.00122 0.00000 0.00429 0.00484 0.00889 D79 3.13369 -0.00168 0.00000 -0.00621 -0.00606 3.12763 Item Value Threshold Converged? Maximum Force 0.056975 0.000450 NO RMS Force 0.012843 0.000300 NO Maximum Displacement 0.229193 0.001800 NO RMS Displacement 0.056060 0.001200 NO Predicted change in Energy=-5.148219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493077 0.612931 0.116645 2 6 0 0.202167 0.116186 -0.614257 3 6 0 0.121624 2.661756 -0.180924 4 6 0 1.447038 2.120503 0.308839 5 1 0 1.568417 0.107336 1.109875 6 1 0 2.425155 0.350815 -0.503505 7 1 0 1.568640 2.370592 1.395235 8 1 0 2.287079 2.617223 -0.242296 9 6 0 -0.949401 0.555824 0.167236 10 1 0 -1.905981 0.139689 -0.218362 11 6 0 -1.007360 1.971180 0.362312 12 1 0 -1.993644 2.405550 0.092442 13 1 0 0.064693 3.767632 -0.078458 14 1 0 0.239997 -0.997584 -0.706765 15 6 0 0.652369 2.229269 -2.212564 16 6 0 0.799913 0.842928 -2.218442 17 6 0 0.046901 0.335412 -3.408134 18 6 0 -0.232262 2.594763 -3.347889 19 1 0 1.050809 2.974684 -1.525581 20 1 0 1.424691 0.169540 -1.585130 21 8 0 -0.129897 -0.767614 -3.894768 22 8 0 -0.678839 3.640261 -3.787350 23 8 0 -0.572020 1.420714 -4.052951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564424 0.000000 3 C 2.483367 2.583446 0.000000 4 C 1.520471 2.533593 1.513124 0.000000 5 H 1.117053 2.199852 3.206935 2.170076 0.000000 6 H 1.149809 2.238078 3.278835 2.179084 1.842899 7 H 2.174827 3.314763 2.159377 1.121422 2.281174 8 H 2.185513 3.277255 2.166782 1.120781 2.940131 9 C 2.443669 1.459493 2.388150 2.865517 2.725640 10 H 3.448156 2.145127 3.236264 3.929923 3.719772 11 C 2.856113 2.420257 1.430597 2.459517 3.266097 12 H 3.920624 3.249953 2.148192 3.459244 4.359499 13 H 3.468499 3.693107 1.112071 2.184928 4.131717 14 H 2.200448 1.118245 3.698823 3.494405 2.507136 15 C 2.957119 2.687450 2.143898 2.645903 4.047264 16 C 2.446632 1.859803 2.814194 2.904844 3.494194 17 C 3.820015 2.806763 3.978988 4.354632 4.772781 18 C 4.348270 3.715484 3.187380 4.051744 5.413077 19 H 2.910393 3.117967 1.664155 2.061970 3.928770 20 H 1.759917 1.562052 3.143393 2.719168 2.699551 21 O 4.542178 3.413667 5.061272 5.338375 5.356889 22 O 5.396584 4.823255 3.821586 4.858783 6.443176 23 O 4.722570 3.758427 4.124793 4.857109 5.741184 6 7 8 9 10 6 H 0.000000 7 H 2.901435 0.000000 8 H 2.285585 1.805129 0.000000 9 C 3.446672 3.337948 3.859000 0.000000 10 H 4.345644 4.433240 4.870370 1.112160 0.000000 11 C 3.893248 2.803968 3.411195 1.429912 2.121099 12 H 4.909467 3.793199 4.299005 2.125448 2.288758 13 H 4.174576 2.526924 2.507845 3.377049 4.130992 14 H 2.575735 4.186682 4.180085 2.142806 2.477327 15 C 3.097134 3.725015 2.589351 3.321075 3.858542 16 C 2.413420 3.997920 3.043836 2.972203 3.437547 17 C 3.754091 5.434152 4.499732 3.718128 3.745224 18 C 4.493071 5.078457 3.999036 4.126459 4.315398 19 H 3.133393 3.027250 1.817405 3.566140 4.299840 20 H 1.484487 3.707819 2.921997 2.975956 3.600322 21 O 4.390881 6.381026 5.535291 4.350052 4.182539 22 O 5.589174 5.789853 4.733992 5.022520 5.147577 23 O 4.767211 5.930212 4.911941 4.324399 4.257294 11 12 13 14 15 11 C 0.000000 12 H 1.110974 0.000000 13 H 2.137946 2.474110 0.000000 14 H 3.392990 4.148398 4.809655 0.000000 15 C 3.074297 3.513619 2.695614 3.584698 0.000000 16 C 3.346563 3.947902 3.697834 2.446663 1.394182 17 C 4.243050 4.550092 4.781966 3.018536 2.320059 18 C 3.841253 3.869644 3.486113 4.483695 1.484965 19 H 2.967696 3.494368 1.922331 4.136036 1.089194 20 H 3.599071 4.415768 4.131092 1.880745 2.287496 21 O 5.137476 5.425898 5.930476 3.217619 3.524636 22 O 4.484802 4.278552 3.784831 5.643037 2.498592 23 O 4.470691 4.491681 4.659401 4.207671 2.353701 16 17 18 19 20 16 C 0.000000 17 C 1.496652 0.000000 18 C 2.325932 2.277330 0.000000 19 H 2.255524 3.393758 2.260844 0.000000 20 H 1.115744 2.291106 3.425569 2.830577 0.000000 21 O 2.503689 1.218497 3.408099 4.583875 2.937589 22 O 3.531748 3.404780 1.218860 2.924085 4.617414 23 O 2.362510 1.405963 1.411006 3.381714 3.412101 21 22 23 21 O 0.000000 22 O 4.443224 0.000000 23 O 2.238141 2.237932 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 -2.081877 0.901193 -0.880786 2 6 0 -1.120460 1.253215 0.302083 3 6 0 -1.504742 -1.295275 0.123982 4 6 0 -2.246558 -0.605614 -1.000127 5 1 0 -3.075943 1.376824 -0.697992 6 1 0 -1.655999 1.302855 -1.870410 7 1 0 -3.333447 -0.876248 -0.945205 8 1 0 -1.863073 -0.970285 -1.988108 9 6 0 -1.660491 0.641664 1.512245 10 1 0 -1.101613 0.944608 2.424812 11 6 0 -1.826616 -0.775389 1.417320 12 1 0 -1.367086 -1.323257 2.267576 13 1 0 -1.583281 -2.402208 0.051646 14 1 0 -1.048081 2.365161 0.395943 15 6 0 0.381789 -0.726483 -0.720870 16 6 0 0.345278 0.666650 -0.680985 17 6 0 1.652865 1.114801 -0.107102 18 6 0 1.670133 -1.162394 -0.124821 19 1 0 -0.361747 -1.438254 -1.077072 20 1 0 -0.403417 1.392016 -1.078710 21 8 0 2.153480 2.202420 0.119186 22 8 0 2.197927 -2.240464 0.086885 23 8 0 2.415812 -0.017633 0.227914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2657458 0.7380547 0.5846718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.2585081880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 -0.012137 -0.014011 0.011168 Ang= -2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.125816169649 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0027 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 0.002650125 -0.000438394 0.014734628 2 6 -0.009508183 -0.016296972 0.102222372 3 6 -0.017185077 0.008266573 0.091219302 4 6 -0.002439382 -0.006460374 0.002710776 5 1 0.000397933 -0.001987123 -0.000976565 6 1 -0.000482183 0.000832341 0.021691984 7 1 -0.000757408 0.000786190 0.000333720 8 1 0.005462662 -0.001075259 0.004290990 9 6 0.003398723 0.044774498 -0.078649042 10 1 -0.000757118 -0.013165414 0.024776636 11 6 0.010848540 -0.029733578 -0.076461471 12 1 -0.001114448 0.005995947 0.026893771 13 1 -0.002433661 0.000889327 -0.012278008 14 1 -0.005236217 0.002267561 -0.011117648 15 6 -0.017000797 0.011325730 0.001404074 16 6 -0.031511328 -0.021898579 0.001294099 17 6 -0.001777300 0.001756048 0.001500859 18 6 0.000859344 -0.002132859 0.002159965 19 1 0.024938489 0.016595477 -0.039923147 20 1 0.041929485 0.000046968 -0.073505273 21 8 0.000024023 -0.000815181 -0.000815083 22 8 -0.001017590 0.000821656 -0.000303379 23 8 0.000711370 -0.000354582 -0.001203561 ------------------------------------------------------------------- Cartesian Forces: Max 0.102222372 RMS 0.026588121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034951717 RMS 0.008668694 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.22556 -0.00570 0.00302 0.00473 0.00670 Eigenvalues --- 0.00897 0.01154 0.01343 0.01591 0.01678 Eigenvalues --- 0.02043 0.02285 0.02554 0.02941 0.03007 Eigenvalues --- 0.03547 0.03638 0.03811 0.04235 0.04412 Eigenvalues --- 0.04599 0.04758 0.04918 0.05168 0.05574 Eigenvalues --- 0.06182 0.06552 0.07094 0.07419 0.07751 Eigenvalues --- 0.08541 0.09221 0.10161 0.12211 0.12632 Eigenvalues --- 0.13244 0.16759 0.17379 0.21936 0.23275 Eigenvalues --- 0.23553 0.25978 0.27233 0.28477 0.29961 Eigenvalues --- 0.31708 0.32051 0.32135 0.32514 0.32771 Eigenvalues --- 0.33613 0.33887 0.35756 0.36637 0.37286 Eigenvalues --- 0.39710 0.40411 0.40462 0.45991 0.51285 Eigenvalues --- 0.71101 1.19057 1.20201 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 R16 1 -0.37230 -0.34477 -0.27757 -0.27452 -0.25639 D73 D66 D53 R9 D72 1 0.23490 -0.21855 -0.20769 0.19552 0.17744 RFO step: Lambda0=1.666575047D-04 Lambda=-7.27043333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.03537480 RMS(Int)= 0.00421577 Iteration 2 RMS(Cart)= 0.00587986 RMS(Int)= 0.00134020 Iteration 3 RMS(Cart)= 0.00002519 RMS(Int)= 0.00134000 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95633 0.00739 0.00000 0.01531 0.01296 2.96929 R2 2.87327 0.00284 0.00000 0.00048 -0.00032 2.87295 R3 2.11092 0.00006 0.00000 -0.00089 -0.00089 2.11003 R4 2.17282 0.01134 0.00000 0.00088 -0.00075 2.17208 R5 2.75804 -0.02944 0.00000 -0.03285 -0.03239 2.72565 R6 2.11318 -0.00152 0.00000 -0.00370 -0.00370 2.10948 R7 2.95185 0.02577 0.00000 0.13020 0.13203 3.08388 R8 2.85939 0.00770 0.00000 -0.02192 -0.02256 2.83683 R9 2.70344 -0.02228 0.00000 -0.03811 -0.03825 2.66518 R10 2.10151 -0.00012 0.00000 -0.00619 -0.00619 2.09532 R11 3.14480 0.03495 0.00000 0.13973 0.13922 3.28402 R12 2.11918 0.00042 0.00000 0.00266 0.00266 2.12184 R13 2.11797 0.00151 0.00000 0.00118 0.00118 2.11915 R14 2.80527 0.02236 0.00000 0.07013 0.07196 2.87723 R15 2.10168 -0.00301 0.00000 -0.00520 -0.00520 2.09648 R16 2.70214 -0.01918 0.00000 -0.01136 -0.01107 2.69108 R17 2.09944 -0.00320 0.00000 -0.00737 -0.00737 2.09206 R18 2.63462 0.02010 0.00000 0.01615 0.01685 2.65148 R19 2.80618 -0.00157 0.00000 -0.00841 -0.00863 2.79755 R20 2.05828 0.01213 0.00000 0.00502 0.00476 2.06304 R21 2.82826 -0.00040 0.00000 0.00670 0.00690 2.83516 R22 2.10845 0.01822 0.00000 0.01421 0.01537 2.12382 R23 2.30263 0.00106 0.00000 0.00105 0.00105 2.30367 R24 2.65689 0.00092 0.00000 -0.00577 -0.00563 2.65126 R25 2.30331 0.00119 0.00000 0.00151 0.00151 2.30482 R26 2.66642 0.00170 0.00000 0.00258 0.00246 2.66888 A1 1.92720 0.00251 0.00000 0.01256 0.01266 1.93986 A2 1.90429 -0.00253 0.00000 -0.01265 -0.01249 1.89180 A3 1.92255 0.00084 0.00000 0.02162 0.02062 1.94317 A4 1.91604 -0.00187 0.00000 0.00216 0.00224 1.91828 A5 1.89521 -0.00248 0.00000 -0.02948 -0.02888 1.86632 A6 1.89833 0.00357 0.00000 0.00580 0.00592 1.90425 A7 1.88101 -0.00403 0.00000 -0.01347 -0.01303 1.86798 A8 1.90391 0.00120 0.00000 0.00372 0.00327 1.90718 A9 1.19580 0.00515 0.00000 0.01614 0.01590 1.21170 A10 1.95089 0.00994 0.00000 0.01650 0.01641 1.96730 A11 2.79353 -0.01182 0.00000 0.00271 0.00251 2.79603 A12 1.52691 0.00040 0.00000 -0.02037 -0.02012 1.50679 A13 1.97762 -0.00544 0.00000 0.02518 0.02582 2.00344 A14 1.95059 0.00432 0.00000 0.02555 0.02373 1.97432 A15 1.40981 0.01521 0.00000 0.03044 0.03079 1.44060 A16 1.98738 0.00858 0.00000 0.03707 0.03316 2.02054 A17 2.56483 -0.01968 0.00000 -0.11460 -0.11534 2.44949 A18 1.48674 -0.00024 0.00000 0.00082 -0.00009 1.48665 A19 1.91801 0.00050 0.00000 0.01098 0.00953 1.92754 A20 1.91802 -0.00173 0.00000 -0.00067 -0.00024 1.91778 A21 1.93326 0.00009 0.00000 -0.00308 -0.00268 1.93058 A22 1.90581 0.00044 0.00000 -0.00698 -0.00628 1.89953 A23 1.91648 0.00192 0.00000 0.00289 0.00305 1.91953 A24 1.87158 -0.00125 0.00000 -0.00362 -0.00386 1.86773 A25 1.44496 0.00440 0.00000 0.03703 0.03729 1.48224 A26 1.96090 0.00625 0.00000 0.02999 0.02763 1.98853 A27 1.98580 0.01121 0.00000 0.03062 0.03006 2.01586 A28 1.96362 0.00118 0.00000 0.02028 0.01792 1.98154 A29 1.97579 0.01107 0.00000 0.01056 0.00941 1.98520 A30 2.00383 0.00753 0.00000 0.04708 0.04578 2.04961 A31 1.97126 -0.00029 0.00000 0.02330 0.02025 1.99151 A32 1.88028 -0.00248 0.00000 0.00100 0.00153 1.88181 A33 2.27113 -0.00097 0.00000 0.01011 0.00819 2.27932 A34 2.13140 0.00357 0.00000 -0.01208 -0.01130 2.12010 A35 1.86220 -0.00224 0.00000 -0.00913 -0.00999 1.85221 A36 2.28764 -0.00360 0.00000 0.01457 0.01285 2.30048 A37 2.12736 0.00579 0.00000 -0.01480 -0.01590 2.11146 A38 2.34260 0.00000 0.00000 -0.00619 -0.00635 2.33625 A39 1.90105 0.00056 0.00000 0.00513 0.00545 1.90650 A40 2.03951 -0.00056 0.00000 0.00106 0.00090 2.04041 A41 2.35329 -0.00015 0.00000 0.00160 0.00174 2.35503 A42 1.89725 0.00095 0.00000 0.00337 0.00306 1.90031 A43 2.03234 -0.00086 0.00000 -0.00512 -0.00498 2.02736 A44 1.74842 -0.00396 0.00000 0.03708 0.03449 1.78291 A45 1.64964 -0.00982 0.00000 -0.05285 -0.05412 1.59552 A46 1.50591 -0.00411 0.00000 -0.09694 -0.10036 1.40554 A47 2.37066 0.00630 0.00000 -0.03439 -0.04247 2.32819 A48 1.88297 0.00310 0.00000 -0.00142 -0.00136 1.88160 D1 -0.98047 0.01231 0.00000 0.02402 0.02385 -0.95662 D2 -3.10185 0.00200 0.00000 0.00998 0.00996 -3.09189 D3 1.79772 -0.00011 0.00000 0.02837 0.02784 1.82556 D4 1.12685 0.00995 0.00000 0.02645 0.02644 1.15329 D5 -0.99453 -0.00037 0.00000 0.01240 0.01255 -0.98198 D6 -2.37815 -0.00247 0.00000 0.03080 0.03043 -2.34771 D7 -3.07365 0.01326 0.00000 0.03881 0.03836 -3.03529 D8 1.08815 0.00294 0.00000 0.02477 0.02447 1.11262 D9 -0.29546 0.00084 0.00000 0.04316 0.04236 -0.25311 D10 0.06849 -0.00252 0.00000 0.02633 0.02634 0.09483 D11 2.16612 -0.00275 0.00000 0.02419 0.02443 2.19055 D12 -2.05221 -0.00532 0.00000 0.01741 0.01789 -2.03432 D13 -2.03180 0.00023 0.00000 0.03268 0.03237 -1.99943 D14 0.06582 0.00000 0.00000 0.03054 0.03046 0.09628 D15 2.13068 -0.00257 0.00000 0.02376 0.02392 2.15460 D16 2.17805 -0.00152 0.00000 0.04194 0.04090 2.21896 D17 -2.00751 -0.00175 0.00000 0.03980 0.03899 -1.96852 D18 0.05735 -0.00433 0.00000 0.03302 0.03245 0.08980 D19 0.29149 -0.00016 0.00000 -0.03631 -0.03647 0.25502 D20 -1.82094 -0.00219 0.00000 -0.04641 -0.04607 -1.86701 D21 2.37780 -0.00056 0.00000 -0.03527 -0.03555 2.34225 D22 -3.02207 0.01219 0.00000 0.06360 0.06425 -2.95782 D23 1.00433 -0.00514 0.00000 -0.01949 -0.01918 0.98515 D24 -0.93016 0.01702 0.00000 0.06938 0.06959 -0.86057 D25 3.09623 -0.00030 0.00000 -0.01370 -0.01384 3.08239 D26 1.93702 0.00379 0.00000 0.05409 0.05413 1.99115 D27 -0.31977 -0.01353 0.00000 -0.02900 -0.02930 -0.34908 D28 0.21402 -0.00143 0.00000 -0.03880 -0.03695 0.17706 D29 -2.15466 -0.00768 0.00000 -0.00043 -0.00416 -2.15883 D30 1.66147 0.00968 0.00000 -0.03590 -0.03316 1.62830 D31 -0.70721 0.00343 0.00000 0.00247 -0.00037 -0.70759 D32 -1.73475 -0.00152 0.00000 -0.04856 -0.04591 -1.78066 D33 2.17975 -0.00777 0.00000 -0.01019 -0.01312 2.16664 D34 0.89323 -0.01179 0.00000 -0.05811 -0.05832 0.83491 D35 -1.21178 -0.01024 0.00000 -0.05971 -0.05996 -1.27174 D36 3.02395 -0.01009 0.00000 -0.05291 -0.05338 2.97056 D37 -3.11631 -0.00066 0.00000 0.03941 0.03955 -3.07676 D38 1.06186 0.00088 0.00000 0.03781 0.03791 1.09977 D39 -0.98559 0.00103 0.00000 0.04461 0.04449 -0.94111 D40 -1.70256 0.00463 0.00000 0.04758 0.04798 -1.65458 D41 2.47561 0.00617 0.00000 0.04599 0.04634 2.52195 D42 0.42815 0.00632 0.00000 0.05278 0.05292 0.48107 D43 -0.93488 0.00814 0.00000 0.05435 0.05504 -0.87984 D44 3.04938 -0.00994 0.00000 -0.03713 -0.03670 3.01269 D45 3.09328 -0.00087 0.00000 -0.03933 -0.04064 3.05264 D46 0.79435 -0.01896 0.00000 -0.13080 -0.13238 0.66198 D47 0.98520 0.01024 0.00000 0.04663 0.04532 1.03052 D48 -1.31372 -0.00784 0.00000 -0.04484 -0.04642 -1.36014 D49 1.89349 -0.00278 0.00000 -0.04790 -0.04933 1.84416 D50 -0.18425 -0.00438 0.00000 -0.07127 -0.07136 -0.25560 D51 -2.41761 -0.00074 0.00000 -0.02675 -0.02985 -2.44746 D52 -0.27447 0.00221 0.00000 0.04845 0.04617 -0.22830 D53 1.28431 -0.01337 0.00000 -0.14746 -0.14630 1.13801 D54 -0.06237 -0.00261 0.00000 -0.02836 -0.02889 -0.09126 D55 2.25247 0.01882 0.00000 0.07316 0.07246 2.32493 D56 -2.31779 -0.02253 0.00000 -0.11649 -0.11685 -2.43464 D57 -0.00296 -0.00110 0.00000 -0.01497 -0.01551 -0.01846 D58 0.04261 0.00236 0.00000 0.02171 0.02153 0.06414 D59 3.06564 0.00232 0.00000 -0.07222 -0.07316 2.99248 D60 -3.12867 0.00720 0.00000 -0.01653 -0.01680 3.13771 D61 -0.10564 0.00717 0.00000 -0.11046 -0.11150 -0.21714 D62 3.13689 0.00104 0.00000 -0.00952 -0.00936 3.12752 D63 -0.03355 -0.00191 0.00000 -0.01668 -0.01669 -0.05024 D64 0.02210 -0.00326 0.00000 0.02457 0.02439 0.04648 D65 3.13484 -0.00620 0.00000 0.01741 0.01706 -3.13128 D66 -1.24853 -0.00057 0.00000 0.03735 0.03660 -1.21193 D67 1.85967 0.00477 0.00000 -0.00540 -0.00595 1.85372 D68 3.11014 -0.00073 0.00000 -0.02007 -0.01961 3.09053 D69 -0.03846 -0.00203 0.00000 -0.02023 -0.02002 -0.05849 D70 0.07377 0.00001 0.00000 0.06089 0.06023 0.13400 D71 -3.07484 -0.00129 0.00000 0.06074 0.05981 -3.01503 D72 1.55899 0.00049 0.00000 0.07178 0.07427 1.63327 D73 -0.05821 0.01892 0.00000 0.24663 0.24418 0.18597 D74 -1.71644 -0.00013 0.00000 -0.03352 -0.03131 -1.74775 D75 2.94955 0.01830 0.00000 0.14133 0.13859 3.08814 D76 0.01744 0.00094 0.00000 0.01003 0.00999 0.02743 D77 -3.12978 -0.00010 0.00000 0.00987 0.00961 -3.12017 D78 0.00889 0.00069 0.00000 0.00365 0.00372 0.01261 D79 3.12763 -0.00163 0.00000 -0.00193 -0.00196 3.12567 Item Value Threshold Converged? Maximum Force 0.034952 0.000450 NO RMS Force 0.008669 0.000300 NO Maximum Displacement 0.141855 0.001800 NO RMS Displacement 0.038395 0.001200 NO Predicted change in Energy=-3.671275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482288 0.615832 0.122072 2 6 0 0.203845 0.131754 -0.652635 3 6 0 0.140654 2.690329 -0.113253 4 6 0 1.448760 2.118449 0.350826 5 1 0 1.523087 0.082804 1.102360 6 1 0 2.440997 0.388641 -0.469887 7 1 0 1.574225 2.341130 1.444178 8 1 0 2.297324 2.618467 -0.185343 9 6 0 -0.941581 0.588081 0.095795 10 1 0 -1.904120 0.154965 -0.245850 11 6 0 -1.001028 1.991367 0.330721 12 1 0 -1.989535 2.443472 0.120806 13 1 0 0.093368 3.794778 -0.027336 14 1 0 0.235386 -0.979115 -0.757871 15 6 0 0.656598 2.223348 -2.240794 16 6 0 0.809717 0.828725 -2.224257 17 6 0 0.039432 0.310990 -3.403036 18 6 0 -0.262714 2.565056 -3.349706 19 1 0 1.045625 2.988764 -1.566528 20 1 0 1.499757 0.157592 -1.644149 21 8 0 -0.127543 -0.797486 -3.882087 22 8 0 -0.733743 3.600261 -3.790221 23 8 0 -0.607636 1.381383 -4.038593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571280 0.000000 3 C 2.481713 2.615575 0.000000 4 C 1.520299 2.550237 1.501186 0.000000 5 H 1.116579 2.196089 3.191868 2.171216 0.000000 6 H 1.149414 2.259256 3.273611 2.156464 1.846092 7 H 2.175562 3.340047 2.145380 1.122830 2.284620 8 H 2.183880 3.284016 2.159071 1.121407 2.947407 9 C 2.424171 1.442353 2.373685 2.849702 2.709809 10 H 3.437372 2.146981 3.259870 3.931043 3.683562 11 C 2.846487 2.424226 1.410353 2.453165 3.257176 12 H 3.923497 3.279202 2.157180 3.461275 4.344504 13 H 3.472336 3.717654 1.108794 2.188646 4.135100 14 H 2.207469 1.116288 3.726838 3.506621 2.499261 15 C 2.974727 2.664958 2.238460 2.712013 4.063177 16 C 2.450089 1.822867 2.893018 2.950053 3.483056 17 C 3.821145 2.761134 4.061302 4.398249 4.748884 18 C 4.347153 3.662352 3.263897 4.101528 5.401069 19 H 2.944970 3.115494 1.737828 2.143878 3.974360 20 H 1.824781 1.631918 3.256618 2.797764 2.747627 21 O 4.541180 3.376783 5.142071 5.376333 5.323928 22 O 5.396633 4.770122 3.887498 4.909924 6.434527 23 O 4.718578 3.699295 4.204947 4.902961 5.714516 6 7 8 9 10 6 H 0.000000 7 H 2.868300 0.000000 8 H 2.252494 1.804196 0.000000 9 C 3.435346 3.349716 3.833016 0.000000 10 H 4.357160 4.442342 4.870794 1.109411 0.000000 11 C 3.880365 2.827375 3.396866 1.424056 2.126119 12 H 4.919437 3.802917 4.301338 2.131035 2.319266 13 H 4.160406 2.543891 2.503217 3.371822 4.157637 14 H 2.611209 4.203039 4.185925 2.137779 2.475034 15 C 3.112288 3.799333 2.659507 3.269239 3.849063 16 C 2.435686 4.040947 3.094078 2.916778 3.425341 17 C 3.791690 5.474719 4.558079 3.644308 3.710736 18 C 4.510010 5.138658 4.070607 4.029983 4.258717 19 H 3.148066 3.124612 1.900406 3.532079 4.298326 20 H 1.522567 3.783008 2.969871 3.028673 3.679895 21 O 4.432540 6.412178 5.587006 4.290222 4.157597 22 O 5.605185 5.857565 4.811074 4.921133 5.079608 23 O 4.797433 5.978496 4.981637 4.223034 4.191643 11 12 13 14 15 11 C 0.000000 12 H 1.107072 0.000000 13 H 2.139672 2.487259 0.000000 14 H 3.396692 4.175697 4.831552 0.000000 15 C 3.068261 3.553537 2.772367 3.554187 0.000000 16 C 3.340426 3.992810 3.759931 2.397588 1.403100 17 C 4.224590 4.591475 4.851293 2.949519 2.321382 18 C 3.797337 3.878291 3.560499 4.418920 1.480400 19 H 2.963637 3.515201 1.981304 4.129706 1.091713 20 H 3.676516 4.529401 4.221509 1.917348 2.309599 21 O 5.127224 5.476675 5.999733 3.150465 3.526210 22 O 4.431946 4.267471 3.857623 5.577190 2.495930 23 O 4.429192 4.509798 4.733505 4.128652 2.353567 16 17 18 19 20 16 C 0.000000 17 C 1.500303 0.000000 18 C 2.330576 2.274852 0.000000 19 H 2.270248 3.399362 2.251888 0.000000 20 H 1.123878 2.291236 3.436729 2.868413 0.000000 21 O 2.504280 1.219052 3.407108 4.590623 2.927225 22 O 3.537785 3.401032 1.219661 2.912884 4.630996 23 O 2.367728 1.402986 1.412310 3.380540 3.416450 21 22 23 21 O 0.000000 22 O 4.440281 0.000000 23 O 2.236616 2.236295 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 -2.076293 0.962566 -0.825734 2 6 0 -1.047550 1.255653 0.325225 3 6 0 -1.609977 -1.289403 0.107048 4 6 0 -2.321192 -0.530398 -0.975377 5 1 0 -3.034127 1.482542 -0.582982 6 1 0 -1.688906 1.341511 -1.839383 7 1 0 -3.421024 -0.745724 -0.906450 8 1 0 -1.979362 -0.887626 -1.981903 9 6 0 -1.554120 0.619662 1.516563 10 1 0 -1.014783 0.904969 2.443119 11 6 0 -1.797912 -0.779194 1.408380 12 1 0 -1.398608 -1.374332 2.252167 13 1 0 -1.704881 -2.389131 0.002092 14 1 0 -0.930398 2.359573 0.442420 15 6 0 0.375280 -0.720895 -0.756814 16 6 0 0.353646 0.680396 -0.688961 17 6 0 1.674493 1.089801 -0.107016 18 6 0 1.642294 -1.184465 -0.147418 19 1 0 -0.378404 -1.426672 -1.111325 20 1 0 -0.342820 1.441423 -1.134912 21 8 0 2.198060 2.165945 0.125105 22 8 0 2.150578 -2.273604 0.059933 23 8 0 2.409025 -0.058449 0.225184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688488 0.7386841 0.5843007 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.0476488872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.008399 -0.005873 0.010733 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.894747950512E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686987 -0.001009800 0.009212901 2 6 0.006692105 -0.010577299 0.087296768 3 6 -0.012420458 0.010623548 0.072090841 4 6 -0.000479309 -0.005306896 0.000461860 5 1 0.000952422 -0.001912045 -0.000832017 6 1 -0.004410275 -0.001994030 0.019285360 7 1 -0.000468362 0.000560935 0.000290131 8 1 0.003698232 -0.000768252 0.002840810 9 6 -0.008832676 0.037207262 -0.066179015 10 1 -0.000631831 -0.011591380 0.021052874 11 6 0.006072862 -0.025883442 -0.063111905 12 1 -0.000869793 0.004787505 0.023005165 13 1 -0.001255242 0.001234369 -0.011494531 14 1 -0.004569705 0.001386987 -0.009843036 15 6 -0.012199241 0.005720429 0.006895810 16 6 -0.028390729 -0.016961574 0.009590438 17 6 -0.001422652 0.000269460 0.001524946 18 6 0.001990149 -0.000943360 0.001173767 19 1 0.019797812 0.009924887 -0.032977910 20 1 0.034560236 0.005826054 -0.068827402 21 8 0.000063020 -0.000626140 -0.000539863 22 8 -0.001125078 0.000504947 0.000104246 23 8 0.000561525 -0.000472166 -0.001020240 ------------------------------------------------------------------- Cartesian Forces: Max 0.087296768 RMS 0.022418135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024248483 RMS 0.006455468 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22509 -0.00151 0.00236 0.00497 0.00662 Eigenvalues --- 0.00896 0.01143 0.01348 0.01582 0.01672 Eigenvalues --- 0.02032 0.02336 0.02544 0.02927 0.03040 Eigenvalues --- 0.03514 0.03619 0.03803 0.04215 0.04395 Eigenvalues --- 0.04544 0.04731 0.04874 0.05150 0.05483 Eigenvalues --- 0.06159 0.06518 0.07063 0.07415 0.07711 Eigenvalues --- 0.08490 0.09102 0.10055 0.12153 0.12575 Eigenvalues --- 0.13105 0.16754 0.17245 0.21919 0.23198 Eigenvalues --- 0.23516 0.25910 0.27116 0.28425 0.29937 Eigenvalues --- 0.31690 0.32046 0.32114 0.32505 0.32766 Eigenvalues --- 0.33609 0.33877 0.35720 0.36587 0.37238 Eigenvalues --- 0.39638 0.40318 0.40383 0.45940 0.51260 Eigenvalues --- 0.71016 1.19057 1.20199 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 R16 1 -0.36250 -0.33779 -0.28447 -0.26379 -0.25790 D73 D66 D53 R9 D72 1 0.25206 -0.21784 -0.21716 0.19126 0.18730 RFO step: Lambda0=1.525949964D-04 Lambda=-5.68042837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.03920773 RMS(Int)= 0.01021350 Iteration 2 RMS(Cart)= 0.00698333 RMS(Int)= 0.00283903 Iteration 3 RMS(Cart)= 0.00012212 RMS(Int)= 0.00283636 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00283636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96929 0.00557 0.00000 -0.01202 -0.02158 2.94771 R2 2.87295 0.00202 0.00000 0.00289 0.00222 2.87517 R3 2.11003 0.00022 0.00000 0.00149 0.00149 2.11152 R4 2.17208 0.00629 0.00000 -0.00209 -0.00006 2.17202 R5 2.72565 -0.01500 0.00000 -0.05844 -0.05991 2.66574 R6 2.10948 -0.00058 0.00000 -0.01047 -0.01047 2.09900 R7 3.08388 0.01921 0.00000 0.09139 0.08844 3.17232 R8 2.83683 0.00613 0.00000 -0.00604 -0.00321 2.83362 R9 2.66518 -0.01186 0.00000 -0.01452 -0.01121 2.65397 R10 2.09532 0.00039 0.00000 -0.00268 -0.00268 2.09264 R11 3.28402 0.02425 0.00000 0.12364 0.12454 3.40856 R12 2.12184 0.00034 0.00000 0.00059 0.00059 2.12243 R13 2.11915 0.00110 0.00000 0.00003 0.00003 2.11918 R14 2.87723 0.01672 0.00000 0.06529 0.07277 2.95000 R15 2.09648 -0.00141 0.00000 -0.00390 -0.00390 2.09259 R16 2.69108 -0.01531 0.00000 -0.03593 -0.03396 2.65712 R17 2.09206 -0.00163 0.00000 -0.00531 -0.00531 2.08675 R18 2.65148 0.01244 0.00000 -0.00051 -0.00146 2.65002 R19 2.79755 -0.00117 0.00000 0.00595 0.00634 2.80389 R20 2.06304 0.00533 0.00000 -0.00844 -0.00881 2.05423 R21 2.83516 -0.00049 0.00000 -0.01090 -0.01093 2.82423 R22 2.12382 0.00978 0.00000 -0.00903 -0.01064 2.11318 R23 2.30367 0.00077 0.00000 0.00062 0.00062 2.30429 R24 2.65126 0.00031 0.00000 0.00439 0.00379 2.65505 R25 2.30482 0.00083 0.00000 0.00040 0.00040 2.30523 R26 2.66888 0.00147 0.00000 -0.00092 -0.00125 2.66763 A1 1.93986 0.00167 0.00000 0.01027 0.00663 1.94649 A2 1.89180 -0.00170 0.00000 -0.01107 -0.00974 1.88206 A3 1.94317 0.00107 0.00000 0.01960 0.01626 1.95942 A4 1.91828 -0.00104 0.00000 0.00032 0.00034 1.91862 A5 1.86632 -0.00243 0.00000 -0.02000 -0.01483 1.85149 A6 1.90425 0.00248 0.00000 0.00087 0.00139 1.90565 A7 1.86798 -0.00160 0.00000 0.03544 0.04822 1.91620 A8 1.90718 0.00096 0.00000 0.02583 0.02209 1.92927 A9 1.21170 0.00317 0.00000 0.00404 0.01000 1.22170 A10 1.96730 0.00737 0.00000 0.06390 0.05386 2.02116 A11 2.79603 -0.00935 0.00000 -0.11946 -0.12163 2.67440 A12 1.50679 0.00053 0.00000 0.02953 0.02421 1.53100 A13 2.00344 -0.00244 0.00000 0.00506 0.00922 2.01266 A14 1.97432 0.00302 0.00000 0.01018 0.00836 1.98269 A15 1.44060 0.00938 0.00000 0.02393 0.02337 1.46397 A16 2.02054 0.00578 0.00000 0.00495 0.00450 2.02504 A17 2.44949 -0.01485 0.00000 -0.02061 -0.02428 2.42520 A18 1.48665 -0.00045 0.00000 -0.02281 -0.02307 1.46358 A19 1.92754 0.00026 0.00000 0.01183 0.00998 1.93752 A20 1.91778 -0.00118 0.00000 -0.00223 -0.00298 1.91480 A21 1.93058 0.00014 0.00000 -0.00909 -0.00729 1.92329 A22 1.89953 0.00049 0.00000 -0.00235 -0.00031 1.89921 A23 1.91953 0.00113 0.00000 0.00181 0.00092 1.92045 A24 1.86773 -0.00087 0.00000 -0.00033 -0.00065 1.86708 A25 1.48224 0.00319 0.00000 0.00436 0.00538 1.48763 A26 1.98853 0.00440 0.00000 0.02323 0.02544 2.01398 A27 2.01586 0.00731 0.00000 0.02356 0.01789 2.03375 A28 1.98154 0.00115 0.00000 0.03099 0.02976 2.01130 A29 1.98520 0.00800 0.00000 0.02346 0.02218 2.00738 A30 2.04961 0.00504 0.00000 0.02070 0.01618 2.06579 A31 1.99151 -0.00019 0.00000 0.02426 0.02417 2.01568 A32 1.88181 -0.00227 0.00000 -0.00700 -0.00789 1.87392 A33 2.27932 0.00180 0.00000 0.02944 0.02747 2.30679 A34 2.12010 0.00075 0.00000 -0.01564 -0.01863 2.10147 A35 1.85221 -0.00063 0.00000 0.00928 0.00996 1.86217 A36 2.30048 -0.00315 0.00000 -0.02263 -0.02466 2.27583 A37 2.11146 0.00348 0.00000 0.02737 0.02611 2.13757 A38 2.33625 0.00011 0.00000 0.00580 0.00581 2.34206 A39 1.90650 -0.00001 0.00000 -0.00315 -0.00317 1.90333 A40 2.04041 -0.00011 0.00000 -0.00264 -0.00263 2.03778 A41 2.35503 -0.00021 0.00000 -0.00183 -0.00217 2.35286 A42 1.90031 0.00094 0.00000 0.00091 0.00157 1.90188 A43 2.02736 -0.00077 0.00000 0.00082 0.00052 2.02788 A44 1.78291 -0.00583 0.00000 -0.11037 -0.11295 1.66996 A45 1.59552 -0.00701 0.00000 -0.04683 -0.05184 1.54368 A46 1.40554 -0.00528 0.00000 0.08260 0.08402 1.48957 A47 2.32819 0.00216 0.00000 0.03592 0.03496 2.36315 A48 1.88160 0.00185 0.00000 0.00052 0.00007 1.88168 D1 -0.95662 0.00956 0.00000 0.08212 0.08434 -0.87228 D2 -3.09189 0.00105 0.00000 -0.03181 -0.03123 -3.12312 D3 1.82556 -0.00050 0.00000 -0.05585 -0.05369 1.77187 D4 1.15329 0.00820 0.00000 0.08168 0.08250 1.23579 D5 -0.98198 -0.00031 0.00000 -0.03225 -0.03307 -1.01505 D6 -2.34771 -0.00186 0.00000 -0.05629 -0.05552 -2.40324 D7 -3.03529 0.01081 0.00000 0.08759 0.08781 -2.94748 D8 1.11262 0.00230 0.00000 -0.02634 -0.02776 1.08486 D9 -0.25311 0.00075 0.00000 -0.05038 -0.05022 -0.30333 D10 0.09483 -0.00193 0.00000 -0.05000 -0.05105 0.04378 D11 2.19055 -0.00191 0.00000 -0.04684 -0.04701 2.14353 D12 -2.03432 -0.00363 0.00000 -0.05416 -0.05402 -2.08834 D13 -1.99943 -0.00019 0.00000 -0.04296 -0.04335 -2.04278 D14 0.09628 -0.00017 0.00000 -0.03981 -0.03931 0.05697 D15 2.15460 -0.00189 0.00000 -0.04713 -0.04632 2.10829 D16 2.21896 -0.00119 0.00000 -0.03267 -0.03674 2.18221 D17 -1.96852 -0.00117 0.00000 -0.02952 -0.03271 -2.00122 D18 0.08980 -0.00289 0.00000 -0.03684 -0.03971 0.05009 D19 0.25502 -0.00042 0.00000 0.05289 0.05270 0.30772 D20 -1.86701 -0.00153 0.00000 0.04147 0.04453 -1.82248 D21 2.34225 -0.00027 0.00000 0.05188 0.05166 2.39391 D22 -2.95782 0.01045 0.00000 0.05367 0.04869 -2.90913 D23 0.98515 -0.00404 0.00000 -0.04512 -0.05208 0.93307 D24 -0.86057 0.01499 0.00000 0.14730 0.15100 -0.70958 D25 3.08239 0.00049 0.00000 0.04850 0.05023 3.13262 D26 1.99115 0.00217 0.00000 -0.09937 -0.09394 1.89721 D27 -0.34908 -0.01232 0.00000 -0.19817 -0.19471 -0.54378 D28 0.17706 -0.00115 0.00000 0.02905 0.02797 0.20504 D29 -2.15883 -0.00548 0.00000 -0.00697 -0.00618 -2.16501 D30 1.62830 0.00965 0.00000 0.23320 0.22602 1.85432 D31 -0.70759 0.00532 0.00000 0.19719 0.19186 -0.51572 D32 -1.78066 -0.00127 0.00000 0.01451 0.01627 -1.76439 D33 2.16664 -0.00560 0.00000 -0.02151 -0.01788 2.14875 D34 0.83491 -0.00923 0.00000 -0.02769 -0.03075 0.80416 D35 -1.27174 -0.00824 0.00000 -0.03075 -0.03308 -1.30482 D36 2.97056 -0.00812 0.00000 -0.03002 -0.03263 2.93793 D37 -3.07676 0.00039 0.00000 -0.00329 -0.00378 -3.08054 D38 1.09977 0.00138 0.00000 -0.00635 -0.00610 1.09367 D39 -0.94111 0.00150 0.00000 -0.00561 -0.00566 -0.94676 D40 -1.65458 0.00354 0.00000 -0.01969 -0.02020 -1.67479 D41 2.52195 0.00453 0.00000 -0.02275 -0.02253 2.49942 D42 0.48107 0.00465 0.00000 -0.02202 -0.02208 0.45899 D43 -0.87984 0.00766 0.00000 0.05338 0.05523 -0.82461 D44 3.01269 -0.00793 0.00000 -0.04034 -0.03827 2.97442 D45 3.05264 -0.00086 0.00000 0.02596 0.02578 3.07841 D46 0.66198 -0.01645 0.00000 -0.06776 -0.06772 0.59426 D47 1.03052 0.00755 0.00000 0.08523 0.08788 1.11840 D48 -1.36014 -0.00804 0.00000 -0.00849 -0.00561 -1.36576 D49 1.84416 -0.00277 0.00000 0.01634 0.01984 1.86400 D50 -0.25560 -0.00287 0.00000 -0.01227 -0.01189 -0.26749 D51 -2.44746 -0.00102 0.00000 0.02723 0.02866 -2.41879 D52 -0.22830 0.00152 0.00000 -0.03726 -0.03529 -0.26359 D53 1.13801 -0.01290 0.00000 0.02617 0.02561 1.16361 D54 -0.09126 -0.00277 0.00000 -0.01060 -0.00375 -0.09501 D55 2.32493 0.01444 0.00000 0.07833 0.08349 2.40841 D56 -2.43464 -0.01866 0.00000 -0.10551 -0.10242 -2.53707 D57 -0.01846 -0.00146 0.00000 -0.01657 -0.01519 -0.03365 D58 0.06414 0.00154 0.00000 -0.00798 -0.00842 0.05572 D59 2.99248 0.00041 0.00000 0.07406 0.07215 3.06463 D60 3.13771 0.00644 0.00000 0.10873 0.10932 -3.03616 D61 -0.21714 0.00530 0.00000 0.19076 0.18989 -0.02725 D62 3.12752 0.00093 0.00000 0.01252 0.01160 3.13912 D63 -0.05024 -0.00105 0.00000 0.00892 0.00897 -0.04127 D64 0.04648 -0.00349 0.00000 -0.09344 -0.09167 -0.04518 D65 -3.13128 -0.00547 0.00000 -0.09704 -0.09429 3.05761 D66 -1.21193 -0.00357 0.00000 -0.11302 -0.11431 -1.32624 D67 1.85372 0.00180 0.00000 0.01788 0.01665 1.87037 D68 3.09053 -0.00098 0.00000 0.00412 0.00458 3.09512 D69 -0.05849 -0.00153 0.00000 0.00477 0.00541 -0.05307 D70 0.13400 0.00092 0.00000 -0.05993 -0.06075 0.07324 D71 -3.01503 0.00037 0.00000 -0.05928 -0.05992 -3.07495 D72 1.63327 0.00214 0.00000 -0.04059 -0.04300 1.59027 D73 0.18597 0.01775 0.00000 -0.04492 -0.04491 0.14106 D74 -1.74775 0.00031 0.00000 0.04853 0.04565 -1.70210 D75 3.08814 0.01592 0.00000 0.04420 0.04374 3.13188 D76 0.02743 0.00095 0.00000 0.00037 -0.00023 0.02720 D77 -3.12017 0.00051 0.00000 0.00093 0.00047 -3.11969 D78 0.01261 0.00018 0.00000 -0.00541 -0.00509 0.00752 D79 3.12567 -0.00137 0.00000 -0.00832 -0.00723 3.11844 Item Value Threshold Converged? Maximum Force 0.024248 0.000450 NO RMS Force 0.006455 0.000300 NO Maximum Displacement 0.184995 0.001800 NO RMS Displacement 0.042182 0.001200 NO Predicted change in Energy=-2.823695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488686 0.600143 0.159440 2 6 0 0.212592 0.085158 -0.575090 3 6 0 0.157643 2.682078 -0.145971 4 6 0 1.445905 2.107395 0.362534 5 1 0 1.545801 0.084003 1.148807 6 1 0 2.449248 0.386000 -0.434317 7 1 0 1.542010 2.345152 1.456007 8 1 0 2.314044 2.592663 -0.155579 9 6 0 -0.940937 0.591539 0.059640 10 1 0 -1.894180 0.110225 -0.233425 11 6 0 -1.001595 1.985602 0.232826 12 1 0 -1.982687 2.448007 0.025388 13 1 0 0.106172 3.785997 -0.075283 14 1 0 0.252065 -1.018089 -0.697739 15 6 0 0.659155 2.235432 -2.236982 16 6 0 0.820802 0.842560 -2.254481 17 6 0 0.020100 0.331892 -3.408464 18 6 0 -0.294430 2.584269 -3.318888 19 1 0 1.118392 3.015886 -1.635593 20 1 0 1.495402 0.183689 -1.653415 21 8 0 -0.157487 -0.770647 -3.898114 22 8 0 -0.779137 3.623223 -3.735697 23 8 0 -0.654397 1.407410 -4.010393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559859 0.000000 3 C 2.489860 2.632708 0.000000 4 C 1.521475 2.547478 1.499485 0.000000 5 H 1.117368 2.179282 3.217674 2.173090 0.000000 6 H 1.149384 2.261185 3.256773 2.145896 1.847620 7 H 2.174623 3.316667 2.143904 1.123142 2.281924 8 H 2.179584 3.298435 2.158276 1.121424 2.930016 9 C 2.431687 1.410650 2.370549 2.843691 2.761837 10 H 3.440660 2.134444 3.291208 3.937007 3.707387 11 C 2.850681 2.395551 1.404420 2.453958 3.308221 12 H 3.934844 3.280682 2.159899 3.461925 4.393269 13 H 3.480820 3.735953 1.107378 2.191865 4.156404 14 H 2.209674 1.110745 3.742271 3.509712 2.509600 15 C 3.017470 2.754084 2.196209 2.718979 4.108327 16 C 2.516317 1.940085 2.875660 2.973101 3.561377 17 C 3.867640 2.850602 4.023202 4.405196 4.812269 18 C 4.383494 3.745805 3.206453 4.099883 5.440412 19 H 3.032338 3.245660 1.803730 2.219264 4.065895 20 H 1.860086 1.678718 3.209974 2.786960 2.804448 21 O 4.588321 3.451354 5.108737 5.385825 5.394722 22 O 5.427165 4.846737 3.827459 4.903472 6.464502 23 O 4.757309 3.781709 4.149451 4.901401 5.762779 6 7 8 9 10 6 H 0.000000 7 H 2.869613 0.000000 8 H 2.228303 1.804025 0.000000 9 C 3.432142 3.345149 3.826972 0.000000 10 H 4.356808 4.433563 4.886482 1.107350 0.000000 11 C 3.861622 2.845237 3.393058 1.406088 2.128647 12 H 4.909710 3.805357 4.302972 2.129058 2.353729 13 H 4.144743 2.546079 2.511015 3.364402 4.187806 14 H 2.620777 4.196899 4.193235 2.141910 2.468815 15 C 3.142361 3.798636 2.683004 3.246098 3.879467 16 C 2.484609 4.067634 3.114165 2.919228 3.462962 17 C 3.840474 5.480191 4.577611 3.608151 3.714091 18 C 4.547627 5.121456 4.100089 3.975349 4.266166 19 H 3.182852 3.191759 1.949139 3.604457 4.414128 20 H 1.561074 3.787162 2.952430 3.006102 3.675736 21 O 4.486735 6.423636 5.605969 4.258305 4.149937 22 O 5.639254 5.828806 4.842217 4.860233 5.084327 23 O 4.843987 5.965324 5.007600 4.160880 4.181535 11 12 13 14 15 11 C 0.000000 12 H 1.104260 0.000000 13 H 2.136235 2.482677 0.000000 14 H 3.385228 4.186986 4.846440 0.000000 15 C 2.986713 3.484657 2.717165 3.622208 0.000000 16 C 3.288521 3.954088 3.731410 2.491771 1.402330 17 C 4.127664 4.503381 4.800869 3.037150 2.324699 18 C 3.670580 3.748728 3.482184 4.488436 1.483756 19 H 3.007793 3.563430 2.013014 4.231199 1.087049 20 H 3.611065 4.476898 4.170982 1.975721 2.291181 21 O 5.037270 5.393047 5.953701 3.235948 3.530266 22 O 4.298891 4.120125 3.769469 5.642193 2.498158 23 O 4.296482 4.374326 4.660604 4.204568 2.357122 16 17 18 19 20 16 C 0.000000 17 C 1.494517 0.000000 18 C 2.325995 2.275996 0.000000 19 H 2.279239 3.398991 2.239607 0.000000 20 H 1.118248 2.297537 3.426381 2.857236 0.000000 21 O 2.502202 1.219379 3.407304 4.591808 2.946434 22 O 3.533537 3.402752 1.219875 2.894807 4.619504 23 O 2.361883 1.404993 1.411649 3.371891 3.416792 21 22 23 21 O 0.000000 22 O 4.440599 0.000000 23 O 2.236841 2.236257 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 -2.150162 0.935044 -0.792096 2 6 0 -1.148082 1.280919 0.352179 3 6 0 -1.548287 -1.309199 0.102622 4 6 0 -2.335203 -0.568200 -0.936676 5 1 0 -3.128047 1.417417 -0.548030 6 1 0 -1.788564 1.311298 -1.816188 7 1 0 -3.421706 -0.828825 -0.822510 8 1 0 -2.024998 -0.899615 -1.962116 9 6 0 -1.505503 0.585665 1.526405 10 1 0 -1.006207 0.930167 2.452821 11 6 0 -1.657616 -0.807292 1.409730 12 1 0 -1.233473 -1.402640 2.237411 13 1 0 -1.603223 -2.410326 -0.001236 14 1 0 -1.039817 2.381495 0.455932 15 6 0 0.375001 -0.716756 -0.776757 16 6 0 0.352680 0.684361 -0.722886 17 6 0 1.656318 1.112044 -0.130269 18 6 0 1.644684 -1.163813 -0.152596 19 1 0 -0.312745 -1.441646 -1.204794 20 1 0 -0.386325 1.413858 -1.137837 21 8 0 2.171056 2.193039 0.100772 22 8 0 2.162188 -2.247384 0.062250 23 8 0 2.397022 -0.029133 0.220555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647868 0.7441647 0.5866444 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.9852933952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000470 -0.006818 -0.008752 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.593232342939E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0013 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 0.001490755 -0.000042546 0.003410961 2 6 0.013887640 -0.015503470 0.084761099 3 6 -0.016331415 0.010355108 0.067684056 4 6 -0.000312021 -0.004407118 -0.001095235 5 1 0.001309544 -0.001815467 -0.000824247 6 1 -0.006480965 -0.004005756 0.017767151 7 1 -0.000706847 0.000753067 0.000106039 8 1 0.002769259 -0.000170700 0.002379755 9 6 -0.014820201 0.012605569 -0.054943816 10 1 -0.001686914 -0.007962555 0.017679740 11 6 0.005840629 -0.004057890 -0.048725536 12 1 -0.001745913 0.004928063 0.018916933 13 1 -0.000034575 0.001345983 -0.010821839 14 1 -0.003234360 0.001319016 -0.010518481 15 6 -0.009722469 -0.005866742 0.001495401 16 6 -0.014625327 -0.000621343 0.000358255 17 6 -0.001725405 -0.000322666 0.002702263 18 6 0.000066654 -0.000488493 -0.001203523 19 1 0.020218133 0.008332992 -0.026708953 20 1 0.025844438 0.005597473 -0.062032323 21 8 0.000218271 0.000083754 -0.000278511 22 8 -0.000677429 -0.000441551 0.000675434 23 8 0.000458515 0.000385271 -0.000784622 ------------------------------------------------------------------- Cartesian Forces: Max 0.084761099 RMS 0.019384666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026950463 RMS 0.005621589 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23167 -0.00474 0.00195 0.00499 0.00667 Eigenvalues --- 0.00900 0.01104 0.01345 0.01592 0.01671 Eigenvalues --- 0.02005 0.02327 0.02599 0.02866 0.02937 Eigenvalues --- 0.03461 0.03605 0.03777 0.04149 0.04303 Eigenvalues --- 0.04460 0.04719 0.04818 0.05141 0.05414 Eigenvalues --- 0.06110 0.06502 0.07051 0.07411 0.07602 Eigenvalues --- 0.08508 0.09126 0.10050 0.12142 0.12572 Eigenvalues --- 0.13129 0.16754 0.17157 0.21906 0.23245 Eigenvalues --- 0.23469 0.25924 0.27152 0.28441 0.29939 Eigenvalues --- 0.31685 0.32044 0.32106 0.32500 0.32763 Eigenvalues --- 0.33599 0.33881 0.35663 0.36583 0.37249 Eigenvalues --- 0.39677 0.40331 0.40407 0.45931 0.51202 Eigenvalues --- 0.71012 1.19057 1.20200 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 R16 1 -0.37756 -0.30567 -0.29370 -0.28421 -0.26169 D73 D53 D66 D72 R9 1 0.26111 -0.21638 -0.19677 0.19423 0.18769 RFO step: Lambda0=1.795002139D-03 Lambda=-5.39509219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.05405511 RMS(Int)= 0.00582947 Iteration 2 RMS(Cart)= 0.00605001 RMS(Int)= 0.00210562 Iteration 3 RMS(Cart)= 0.00004685 RMS(Int)= 0.00210515 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00210515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94771 0.00060 0.00000 -0.03785 -0.04510 2.90260 R2 2.87517 0.00382 0.00000 0.00819 0.00783 2.88300 R3 2.11152 0.00018 0.00000 0.00118 0.00118 2.11270 R4 2.17202 0.00303 0.00000 -0.00168 -0.00080 2.17122 R5 2.66574 -0.00014 0.00000 0.02395 0.02269 2.68843 R6 2.09900 -0.00026 0.00000 -0.01215 -0.01215 2.08685 R7 3.17232 0.02527 0.00000 0.10604 0.10420 3.27652 R8 2.83362 0.00529 0.00000 0.01034 0.01242 2.84603 R9 2.65397 -0.00859 0.00000 0.00687 0.00911 2.66308 R10 2.09264 0.00065 0.00000 -0.00049 -0.00049 2.09215 R11 3.40856 0.02695 0.00000 0.12039 0.12134 3.52990 R12 2.12243 0.00020 0.00000 -0.00027 -0.00027 2.12216 R13 2.11918 0.00097 0.00000 0.00144 0.00144 2.12063 R14 2.95000 0.01528 0.00000 0.10353 0.10875 3.05876 R15 2.09259 0.00023 0.00000 -0.00364 -0.00364 2.08895 R16 2.65712 0.00540 0.00000 -0.01457 -0.01355 2.64357 R17 2.08675 0.00006 0.00000 -0.00340 -0.00340 2.08335 R18 2.65002 0.00146 0.00000 0.00557 0.00476 2.65477 R19 2.80389 0.00060 0.00000 0.00636 0.00657 2.81047 R20 2.05423 0.00976 0.00000 0.00207 0.00206 2.05629 R21 2.82423 -0.00079 0.00000 -0.01011 -0.01033 2.81390 R22 2.11318 0.00878 0.00000 -0.02943 -0.03053 2.08265 R23 2.30429 0.00000 0.00000 0.00048 0.00048 2.30477 R24 2.65505 0.00031 0.00000 0.00327 0.00316 2.65821 R25 2.30523 -0.00034 0.00000 -0.00006 -0.00006 2.30517 R26 2.66763 -0.00007 0.00000 -0.00270 -0.00254 2.66509 A1 1.94649 0.00283 0.00000 0.00622 0.00332 1.94981 A2 1.88206 -0.00234 0.00000 -0.01073 -0.00962 1.87244 A3 1.95942 0.00062 0.00000 0.01111 0.00836 1.96778 A4 1.91862 0.00014 0.00000 0.00587 0.00626 1.92488 A5 1.85149 -0.00315 0.00000 -0.01658 -0.01263 1.83887 A6 1.90565 0.00197 0.00000 0.00452 0.00483 1.91047 A7 1.91620 -0.00034 0.00000 0.03304 0.04206 1.95826 A8 1.92927 0.00187 0.00000 0.02464 0.02178 1.95104 A9 1.22170 0.00372 0.00000 0.02791 0.03119 1.25289 A10 2.02116 0.00660 0.00000 0.03593 0.02720 2.04836 A11 2.67440 -0.01171 0.00000 -0.11556 -0.11831 2.55609 A12 1.53100 0.00128 0.00000 0.02687 0.02286 1.55386 A13 2.01266 -0.00039 0.00000 0.00023 0.00322 2.01588 A14 1.98269 0.00254 0.00000 0.00460 0.00337 1.98606 A15 1.46397 0.00508 0.00000 0.01414 0.01348 1.47745 A16 2.02504 0.00375 0.00000 0.01303 0.01261 2.03765 A17 2.42520 -0.01122 0.00000 -0.01469 -0.01737 2.40784 A18 1.46358 -0.00012 0.00000 -0.02155 -0.02114 1.44243 A19 1.93752 0.00242 0.00000 0.02012 0.01849 1.95601 A20 1.91480 -0.00020 0.00000 -0.00431 -0.00468 1.91013 A21 1.92329 -0.00143 0.00000 -0.00742 -0.00615 1.91714 A22 1.89921 -0.00061 0.00000 0.00199 0.00352 1.90273 A23 1.92045 0.00009 0.00000 -0.01071 -0.01126 1.90919 A24 1.86708 -0.00037 0.00000 -0.00038 -0.00066 1.86642 A25 1.48763 0.00631 0.00000 0.01890 0.01876 1.50638 A26 2.01398 0.00439 0.00000 0.02710 0.02875 2.04273 A27 2.03375 0.00288 0.00000 0.01111 0.00652 2.04027 A28 2.01130 0.00138 0.00000 0.02177 0.02071 2.03201 A29 2.00738 0.00465 0.00000 0.01646 0.01498 2.02236 A30 2.06579 0.00312 0.00000 0.01275 0.00934 2.07513 A31 2.01568 0.00113 0.00000 0.03015 0.02947 2.04515 A32 1.87392 -0.00055 0.00000 -0.00842 -0.00904 1.86488 A33 2.30679 -0.00135 0.00000 0.01557 0.01292 2.31970 A34 2.10147 0.00177 0.00000 -0.01104 -0.01141 2.09006 A35 1.86217 0.00013 0.00000 0.00752 0.00841 1.87058 A36 2.27583 -0.00153 0.00000 -0.01391 -0.01653 2.25930 A37 2.13757 0.00140 0.00000 0.01030 0.01152 2.14909 A38 2.34206 0.00002 0.00000 0.00416 0.00438 2.34644 A39 1.90333 0.00018 0.00000 -0.00178 -0.00220 1.90113 A40 2.03778 -0.00020 0.00000 -0.00239 -0.00218 2.03560 A41 2.35286 0.00008 0.00000 -0.00355 -0.00369 2.34917 A42 1.90188 0.00009 0.00000 0.00241 0.00265 1.90453 A43 2.02788 -0.00020 0.00000 0.00097 0.00087 2.02876 A44 1.66996 0.00149 0.00000 -0.12970 -0.13206 1.53790 A45 1.54368 -0.01133 0.00000 -0.07556 -0.07679 1.46689 A46 1.48957 0.00330 0.00000 0.02260 0.02247 1.51203 A47 2.36315 0.00173 0.00000 0.00756 0.00429 2.36744 A48 1.88168 0.00010 0.00000 0.00067 0.00056 1.88223 D1 -0.87228 0.00890 0.00000 0.07260 0.07305 -0.79923 D2 -3.12312 -0.00093 0.00000 -0.01901 -0.01911 3.14096 D3 1.77187 -0.00326 0.00000 -0.05172 -0.05040 1.72147 D4 1.23579 0.00928 0.00000 0.07666 0.07653 1.31233 D5 -1.01505 -0.00056 0.00000 -0.01495 -0.01563 -1.03067 D6 -2.40324 -0.00288 0.00000 -0.04766 -0.04692 -2.45016 D7 -2.94748 0.01055 0.00000 0.08197 0.08122 -2.86626 D8 1.08486 0.00072 0.00000 -0.00964 -0.01094 1.07392 D9 -0.30333 -0.00161 0.00000 -0.04236 -0.04224 -0.34557 D10 0.04378 -0.00176 0.00000 -0.04014 -0.04079 0.00299 D11 2.14353 -0.00111 0.00000 -0.02761 -0.02753 2.11601 D12 -2.08834 -0.00253 0.00000 -0.03509 -0.03473 -2.12306 D13 -2.04278 -0.00074 0.00000 -0.03456 -0.03501 -2.07779 D14 0.05697 -0.00009 0.00000 -0.02204 -0.02175 0.03522 D15 2.10829 -0.00151 0.00000 -0.02951 -0.02894 2.07934 D16 2.18221 -0.00137 0.00000 -0.03361 -0.03681 2.14540 D17 -2.00122 -0.00072 0.00000 -0.02109 -0.02355 -2.02477 D18 0.05009 -0.00214 0.00000 -0.02856 -0.03074 0.01935 D19 0.30772 0.00278 0.00000 0.04521 0.04493 0.35264 D20 -1.82248 0.00100 0.00000 0.04191 0.04428 -1.77820 D21 2.39391 0.00156 0.00000 0.04181 0.04141 2.43532 D22 -2.90913 0.00635 0.00000 0.04581 0.04276 -2.86637 D23 0.93307 -0.00574 0.00000 -0.04297 -0.04706 0.88601 D24 -0.70958 0.01386 0.00000 0.13651 0.13824 -0.57134 D25 3.13262 0.00177 0.00000 0.04772 0.04842 -3.10215 D26 1.89721 0.00079 0.00000 -0.06082 -0.05574 1.84147 D27 -0.54378 -0.01131 0.00000 -0.14961 -0.14556 -0.68934 D28 0.20504 0.00029 0.00000 0.02016 0.01980 0.22484 D29 -2.16501 -0.00270 0.00000 0.00436 0.00617 -2.15884 D30 1.85432 0.00926 0.00000 0.17271 0.16673 2.02105 D31 -0.51572 0.00628 0.00000 0.15691 0.15310 -0.36262 D32 -1.76439 -0.00047 0.00000 0.01005 0.01088 -1.75351 D33 2.14875 -0.00346 0.00000 -0.00576 -0.00275 2.14600 D34 0.80416 -0.00590 0.00000 -0.01908 -0.02107 0.78308 D35 -1.30482 -0.00676 0.00000 -0.02762 -0.02937 -1.33419 D36 2.93793 -0.00601 0.00000 -0.02225 -0.02425 2.91368 D37 -3.08054 0.00265 0.00000 0.00749 0.00733 -3.07321 D38 1.09367 0.00178 0.00000 -0.00105 -0.00097 1.09271 D39 -0.94676 0.00253 0.00000 0.00432 0.00416 -0.94261 D40 -1.67479 0.00439 0.00000 -0.01067 -0.01042 -1.68521 D41 2.49942 0.00353 0.00000 -0.01921 -0.01872 2.48070 D42 0.45899 0.00427 0.00000 -0.01384 -0.01360 0.44539 D43 -0.82461 0.00835 0.00000 0.05171 0.05235 -0.77226 D44 2.97442 -0.00522 0.00000 -0.04728 -0.04560 2.92882 D45 3.07841 0.00018 0.00000 0.02830 0.02722 3.10563 D46 0.59426 -0.01340 0.00000 -0.07070 -0.07073 0.52353 D47 1.11840 0.00620 0.00000 0.06342 0.06430 1.18270 D48 -1.36576 -0.00738 0.00000 -0.03557 -0.03364 -1.39940 D49 1.86400 -0.00251 0.00000 0.02248 0.02389 1.88788 D50 -0.26749 -0.00173 0.00000 0.01261 0.01189 -0.25560 D51 -2.41879 -0.00075 0.00000 0.02841 0.02844 -2.39036 D52 -0.26359 -0.00028 0.00000 -0.02523 -0.02406 -0.28765 D53 1.16361 -0.00750 0.00000 -0.07183 -0.07277 1.09085 D54 -0.09501 -0.00180 0.00000 -0.00088 0.00331 -0.09169 D55 2.40841 0.01210 0.00000 0.08867 0.09189 2.50030 D56 -2.53707 -0.01507 0.00000 -0.09167 -0.08920 -2.62627 D57 -0.03365 -0.00117 0.00000 -0.00212 -0.00063 -0.03428 D58 0.05572 0.00064 0.00000 -0.00707 -0.00739 0.04834 D59 3.06463 0.00082 0.00000 0.02792 0.02755 3.09218 D60 -3.03616 0.00386 0.00000 0.08867 0.08831 -2.94785 D61 -0.02725 0.00404 0.00000 0.12366 0.12324 0.09599 D62 3.13912 0.00040 0.00000 0.01465 0.01412 -3.12995 D63 -0.04127 -0.00051 0.00000 0.00882 0.00895 -0.03232 D64 -0.04518 -0.00246 0.00000 -0.06672 -0.06571 -0.11089 D65 3.05761 -0.00338 0.00000 -0.07255 -0.07088 2.98673 D66 -1.32624 -0.00251 0.00000 -0.13687 -0.13717 -1.46341 D67 1.87037 0.00112 0.00000 -0.03111 -0.03177 1.83860 D68 3.09512 -0.00032 0.00000 0.00409 0.00420 3.09932 D69 -0.05307 -0.00057 0.00000 0.00319 0.00361 -0.04946 D70 0.07324 -0.00022 0.00000 -0.02523 -0.02540 0.04784 D71 -3.07495 -0.00047 0.00000 -0.02612 -0.02599 -3.10094 D72 1.59027 -0.00085 0.00000 0.01773 0.01546 1.60573 D73 0.14106 0.01241 0.00000 0.10470 0.10421 0.24527 D74 -1.70210 -0.00078 0.00000 0.05690 0.05467 -1.64743 D75 3.13188 0.01248 0.00000 0.14387 0.14341 -3.00790 D76 0.02720 0.00024 0.00000 0.00203 0.00170 0.02890 D77 -3.11969 0.00005 0.00000 0.00134 0.00126 -3.11844 D78 0.00752 0.00018 0.00000 -0.00638 -0.00629 0.00123 D79 3.11844 -0.00054 0.00000 -0.01112 -0.01052 3.10793 Item Value Threshold Converged? Maximum Force 0.026950 0.000450 NO RMS Force 0.005622 0.000300 NO Maximum Displacement 0.249947 0.001800 NO RMS Displacement 0.057583 0.001200 NO Predicted change in Energy=-3.003667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498955 0.582672 0.190962 2 6 0 0.256858 0.044324 -0.534740 3 6 0 0.171150 2.681838 -0.200043 4 6 0 1.434971 2.096091 0.372550 5 1 0 1.548733 0.074663 1.185627 6 1 0 2.471690 0.386508 -0.388186 7 1 0 1.490364 2.343993 1.466444 8 1 0 2.323261 2.576380 -0.116908 9 6 0 -0.949023 0.590443 -0.013633 10 1 0 -1.890120 0.074885 -0.279146 11 6 0 -1.013936 1.982829 0.104779 12 1 0 -1.984230 2.461525 -0.106878 13 1 0 0.126120 3.786682 -0.145209 14 1 0 0.302267 -1.051053 -0.667383 15 6 0 0.687119 2.248278 -2.221264 16 6 0 0.845777 0.853120 -2.265476 17 6 0 -0.022767 0.346360 -3.363701 18 6 0 -0.331139 2.599072 -3.246916 19 1 0 1.224139 3.038856 -1.701028 20 1 0 1.534258 0.208243 -1.695621 21 8 0 -0.233366 -0.753168 -3.847637 22 8 0 -0.832613 3.641334 -3.634513 23 8 0 -0.735301 1.425713 -3.916868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535991 0.000000 3 C 2.514448 2.660047 0.000000 4 C 1.525617 2.533945 1.506056 0.000000 5 H 1.117994 2.151633 3.258094 2.181791 0.000000 6 H 1.148958 2.245896 3.255215 2.139201 1.850942 7 H 2.174668 3.288579 2.152125 1.123000 2.287384 8 H 2.179251 3.294831 2.156297 1.122188 2.924907 9 C 2.456525 1.422655 2.379804 2.845969 2.818340 10 H 3.459000 2.162354 3.324349 3.945404 3.737816 11 C 2.877931 2.404517 1.409240 2.466105 3.372922 12 H 3.968800 3.323914 2.168612 3.471934 4.455278 13 H 3.501909 3.764846 1.107120 2.199832 4.192140 14 H 2.199517 1.104313 3.764316 3.502713 2.500912 15 C 3.041735 2.808363 2.130618 2.703759 4.132056 16 C 2.556144 1.999106 2.839955 2.975115 3.606974 17 C 3.873901 2.858748 3.937105 4.375629 4.820770 18 C 4.385672 3.772052 3.089107 4.058653 5.436359 19 H 3.112553 3.356051 1.867941 2.287570 4.150250 20 H 1.923705 1.733859 3.195856 2.801992 2.884380 21 O 4.593004 3.442615 5.026713 5.358321 5.403233 22 O 5.424562 4.871757 3.704559 4.856569 6.451798 23 O 4.751514 3.785684 4.026698 4.853720 5.751313 6 7 8 9 10 6 H 0.000000 7 H 2.869564 0.000000 8 H 2.211597 1.804086 0.000000 9 C 3.447195 3.349056 3.829158 0.000000 10 H 4.374287 4.429854 4.902691 1.105424 0.000000 11 C 3.865338 2.873341 3.396812 1.398919 2.134327 12 H 4.923419 3.816013 4.309034 2.140396 2.394699 13 H 4.137864 2.557330 2.508598 3.374787 4.226180 14 H 2.617428 4.182240 4.188760 2.165093 2.495000 15 C 3.164026 3.775388 2.685689 3.209207 3.890709 16 C 2.526963 4.070064 3.125528 2.891558 3.469336 17 C 3.882991 5.441544 4.584594 3.484320 3.615963 18 C 4.574236 5.059516 4.104060 3.856227 4.196379 19 H 3.211679 3.253703 1.982773 3.683023 4.528297 20 H 1.618624 3.816021 2.953461 3.023549 3.708174 21 O 4.536959 6.387731 5.616099 4.125171 4.020526 22 O 5.661356 5.753179 4.844297 4.736270 5.009628 23 O 4.880198 5.897192 5.011839 3.997324 4.048625 11 12 13 14 15 11 C 0.000000 12 H 1.102461 0.000000 13 H 2.148512 2.492205 0.000000 14 H 3.396037 4.228527 4.869022 0.000000 15 C 2.893877 3.413533 2.644127 3.667185 0.000000 16 C 3.217590 3.905823 3.690423 2.544638 1.404846 17 C 3.961162 4.350651 4.713456 3.054266 2.329462 18 C 3.475604 3.551263 3.352624 4.514267 1.487235 19 H 3.063512 3.628809 2.045840 4.318058 1.088140 20 H 3.589414 4.470028 4.146306 2.039829 2.270614 21 O 4.869965 5.233837 5.869194 3.238773 3.535684 22 O 4.094608 3.893890 3.621537 5.666596 2.499492 23 O 4.069602 4.141106 4.532287 4.215456 2.361136 16 17 18 19 20 16 C 0.000000 17 C 1.489051 0.000000 18 C 2.323081 2.276718 0.000000 19 H 2.288929 3.401292 2.236531 0.000000 20 H 1.102093 2.286022 3.406213 2.847555 0.000000 21 O 2.499589 1.219634 3.407043 4.594746 2.946180 22 O 3.530636 3.403827 1.219843 2.886446 4.598640 23 O 2.356855 1.406663 1.410303 3.369211 3.401039 21 22 23 21 O 0.000000 22 O 4.440289 0.000000 23 O 2.237019 2.235659 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 -2.222625 0.898674 -0.736387 2 6 0 -1.208152 1.302681 0.343840 3 6 0 -1.449993 -1.336647 0.117326 4 6 0 -2.347413 -0.617204 -0.854911 5 1 0 -3.206426 1.347611 -0.452656 6 1 0 -1.923945 1.262322 -1.784554 7 1 0 -3.411643 -0.920718 -0.664068 8 1 0 -2.098056 -0.939357 -1.900542 9 6 0 -1.381820 0.564315 1.547418 10 1 0 -0.889836 0.959661 2.454950 11 6 0 -1.448107 -0.828229 1.431657 12 1 0 -0.978354 -1.423018 2.232267 13 1 0 -1.466553 -2.438354 0.009242 14 1 0 -1.116426 2.399786 0.430173 15 6 0 0.354478 -0.714412 -0.829373 16 6 0 0.324496 0.689371 -0.783665 17 6 0 1.600844 1.136410 -0.160476 18 6 0 1.619180 -1.140200 -0.172790 19 1 0 -0.270930 -1.452983 -1.326793 20 1 0 -0.420406 1.387746 -1.198395 21 8 0 2.098609 2.223399 0.080757 22 8 0 2.147945 -2.216514 0.050754 23 8 0 2.345603 0.004209 0.216557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573322 0.7690625 0.6012044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3390279038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.001998 -0.012785 -0.009986 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.309671859606E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0007 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 0.002257282 0.005164045 0.002658532 2 6 -0.005567931 -0.001774607 0.072116001 3 6 -0.014130986 0.002047083 0.054701138 4 6 -0.002938358 -0.002154908 -0.001921322 5 1 0.002577567 -0.000787895 0.000025004 6 1 -0.008144285 -0.005588135 0.016336747 7 1 -0.001332154 0.000883158 -0.000243501 8 1 0.002044592 -0.000254152 0.002476050 9 6 0.000996701 0.004435350 -0.050261547 10 1 -0.000293205 -0.006128772 0.014623598 11 6 0.009103934 -0.004418191 -0.039042362 12 1 -0.001881346 0.003834731 0.015858815 13 1 0.000237116 0.000147253 -0.008971232 14 1 -0.003005650 -0.000606899 -0.009632499 15 6 -0.012890588 -0.001086743 0.006579082 16 6 -0.013983512 -0.001191385 0.003830582 17 6 -0.001097283 0.000062506 0.001604669 18 6 0.000883661 -0.000262592 -0.002261783 19 1 0.021057038 0.005273030 -0.025401264 20 1 0.026796140 0.001789663 -0.053137415 21 8 0.000037282 0.000138699 -0.000257926 22 8 -0.001026198 -0.000200595 0.000839959 23 8 0.000300183 0.000679355 -0.000519325 ------------------------------------------------------------------- Cartesian Forces: Max 0.072116001 RMS 0.016526227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021937274 RMS 0.004777317 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22833 -0.00078 0.00148 0.00574 0.00669 Eigenvalues --- 0.00899 0.01063 0.01324 0.01576 0.01687 Eigenvalues --- 0.02040 0.02295 0.02688 0.02836 0.02916 Eigenvalues --- 0.03433 0.03579 0.03793 0.04097 0.04316 Eigenvalues --- 0.04467 0.04701 0.04802 0.05128 0.05323 Eigenvalues --- 0.06082 0.06391 0.07025 0.07397 0.07474 Eigenvalues --- 0.08467 0.09069 0.09942 0.12108 0.12557 Eigenvalues --- 0.13077 0.16748 0.17046 0.22078 0.23229 Eigenvalues --- 0.23662 0.25899 0.27210 0.28407 0.29922 Eigenvalues --- 0.31682 0.32034 0.32081 0.32501 0.32774 Eigenvalues --- 0.33592 0.33882 0.35573 0.36562 0.37265 Eigenvalues --- 0.39681 0.40320 0.40448 0.45991 0.51225 Eigenvalues --- 0.70950 1.19057 1.20199 Eigenvectors required to have negative eigenvalues: R7 R11 A46 A44 R16 1 0.38515 0.29215 0.29180 0.28946 0.26810 D73 D53 D72 D66 R9 1 -0.25976 0.20877 -0.19877 0.19617 -0.18375 RFO step: Lambda0=1.287498429D-03 Lambda=-4.55074914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05992907 RMS(Int)= 0.00352137 Iteration 2 RMS(Cart)= 0.00531593 RMS(Int)= 0.00142951 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00142942 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00142942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90260 0.00145 0.00000 -0.02393 -0.02806 2.87455 R2 2.88300 0.00047 0.00000 0.00055 0.00012 2.88312 R3 2.11270 0.00050 0.00000 0.00201 0.00201 2.11471 R4 2.17122 0.00134 0.00000 -0.00847 -0.00894 2.16227 R5 2.68843 -0.01377 0.00000 -0.04351 -0.04453 2.64390 R6 2.08685 0.00164 0.00000 -0.00132 -0.00132 2.08553 R7 3.27652 0.02076 0.00000 0.10316 0.10287 3.37939 R8 2.84603 -0.00081 0.00000 -0.00165 -0.00081 2.84523 R9 2.66308 -0.00941 0.00000 0.00184 0.00271 2.66578 R10 2.09215 -0.00031 0.00000 -0.00070 -0.00070 2.09146 R11 3.52990 0.02194 0.00000 0.12804 0.12858 3.65848 R12 2.12216 -0.00011 0.00000 -0.00018 -0.00018 2.12198 R13 2.12063 0.00043 0.00000 0.00065 0.00065 2.12128 R14 3.05876 0.01453 0.00000 0.10237 0.10513 3.16389 R15 2.08895 -0.00040 0.00000 -0.00148 -0.00148 2.08747 R16 2.64357 0.00199 0.00000 -0.01302 -0.01318 2.63040 R17 2.08335 0.00028 0.00000 -0.00144 -0.00144 2.08191 R18 2.65477 0.00201 0.00000 0.01139 0.01198 2.66676 R19 2.81047 0.00065 0.00000 0.00651 0.00690 2.81737 R20 2.05629 0.00566 0.00000 -0.00063 0.00002 2.05630 R21 2.81390 -0.00003 0.00000 -0.00821 -0.00858 2.80531 R22 2.08265 0.00827 0.00000 -0.01354 -0.01358 2.06907 R23 2.30477 -0.00003 0.00000 0.00044 0.00044 2.30521 R24 2.65821 0.00060 0.00000 0.00417 0.00390 2.66211 R25 2.30517 -0.00002 0.00000 0.00010 0.00010 2.30527 R26 2.66509 -0.00046 0.00000 -0.00498 -0.00476 2.66033 A1 1.94981 0.00135 0.00000 0.00191 0.00036 1.95018 A2 1.87244 -0.00078 0.00000 -0.00035 0.00043 1.87287 A3 1.96778 -0.00033 0.00000 0.00258 0.00070 1.96848 A4 1.92488 -0.00060 0.00000 -0.00202 -0.00153 1.92335 A5 1.83887 -0.00079 0.00000 -0.00066 0.00143 1.84030 A6 1.91047 0.00118 0.00000 -0.00160 -0.00152 1.90896 A7 1.95826 0.00095 0.00000 0.03529 0.03986 1.99812 A8 1.95104 0.00201 0.00000 0.01881 0.01701 1.96805 A9 1.25289 0.00346 0.00000 0.02619 0.02749 1.28038 A10 2.04836 0.00311 0.00000 0.02300 0.01653 2.06490 A11 2.55609 -0.00847 0.00000 -0.09186 -0.09368 2.46240 A12 1.55386 0.00018 0.00000 0.00288 0.00079 1.55465 A13 2.01588 0.00042 0.00000 -0.00161 -0.00003 2.01585 A14 1.98606 0.00073 0.00000 -0.00030 -0.00061 1.98545 A15 1.47745 0.00486 0.00000 0.00881 0.00855 1.48601 A16 2.03765 0.00330 0.00000 0.00613 0.00567 2.04333 A17 2.40784 -0.00947 0.00000 0.00324 0.00129 2.40913 A18 1.44243 -0.00090 0.00000 -0.01878 -0.01793 1.42451 A19 1.95601 0.00082 0.00000 0.00608 0.00435 1.96036 A20 1.91013 -0.00034 0.00000 0.00073 0.00130 1.91143 A21 1.91714 -0.00001 0.00000 -0.00337 -0.00293 1.91421 A22 1.90273 -0.00013 0.00000 -0.00033 0.00046 1.90319 A23 1.90919 0.00004 0.00000 -0.00191 -0.00166 1.90753 A24 1.86642 -0.00044 0.00000 -0.00152 -0.00179 1.86463 A25 1.50638 0.00576 0.00000 0.02322 0.02306 1.52944 A26 2.04273 0.00151 0.00000 0.01883 0.01931 2.06204 A27 2.04027 0.00337 0.00000 0.01033 0.00743 2.04770 A28 2.03201 0.00150 0.00000 0.01762 0.01643 2.04845 A29 2.02236 0.00283 0.00000 0.00835 0.00764 2.03000 A30 2.07513 0.00210 0.00000 0.01192 0.01014 2.08527 A31 2.04515 0.00082 0.00000 0.01812 0.01731 2.06247 A32 1.86488 0.00025 0.00000 -0.00584 -0.00729 1.85759 A33 2.31970 -0.00169 0.00000 0.00240 -0.00353 2.31617 A34 2.09006 0.00099 0.00000 -0.01410 -0.01573 2.07433 A35 1.87058 -0.00086 0.00000 0.00276 0.00397 1.87455 A36 2.25930 -0.00084 0.00000 -0.00487 -0.00848 2.25082 A37 2.14909 0.00169 0.00000 0.00593 0.00745 2.15655 A38 2.34644 -0.00001 0.00000 0.00447 0.00473 2.35117 A39 1.90113 0.00048 0.00000 0.00034 -0.00018 1.90095 A40 2.03560 -0.00047 0.00000 -0.00481 -0.00455 2.03105 A41 2.34917 0.00025 0.00000 -0.00379 -0.00411 2.34506 A42 1.90453 -0.00021 0.00000 0.00170 0.00234 1.90687 A43 2.02876 -0.00006 0.00000 0.00201 0.00170 2.03046 A44 1.53790 -0.00157 0.00000 -0.16485 -0.16653 1.37137 A45 1.46689 -0.00933 0.00000 -0.06883 -0.06893 1.39796 A46 1.51203 0.00079 0.00000 0.01173 0.01009 1.52212 A47 2.36744 -0.00120 0.00000 -0.02282 -0.02583 2.34161 A48 1.88223 0.00031 0.00000 0.00150 0.00154 1.88377 D1 -0.79923 0.00703 0.00000 0.05866 0.05845 -0.74078 D2 3.14096 -0.00029 0.00000 -0.02626 -0.02677 3.11418 D3 1.72147 -0.00128 0.00000 -0.03406 -0.03391 1.68755 D4 1.31233 0.00660 0.00000 0.05709 0.05706 1.36939 D5 -1.03067 -0.00073 0.00000 -0.02784 -0.02816 -1.05884 D6 -2.45016 -0.00171 0.00000 -0.03563 -0.03531 -2.48547 D7 -2.86626 0.00734 0.00000 0.05644 0.05589 -2.81037 D8 1.07392 0.00001 0.00000 -0.02849 -0.02934 1.04459 D9 -0.34557 -0.00097 0.00000 -0.03628 -0.03648 -0.38205 D10 0.00299 -0.00164 0.00000 -0.04154 -0.04133 -0.03833 D11 2.11601 -0.00150 0.00000 -0.03747 -0.03698 2.07903 D12 -2.12306 -0.00224 0.00000 -0.04085 -0.04009 -2.16315 D13 -2.07779 -0.00113 0.00000 -0.04099 -0.04108 -2.11887 D14 0.03522 -0.00099 0.00000 -0.03692 -0.03674 -0.00151 D15 2.07934 -0.00173 0.00000 -0.04030 -0.03985 2.03949 D16 2.14540 -0.00177 0.00000 -0.03770 -0.03932 2.10608 D17 -2.02477 -0.00163 0.00000 -0.03363 -0.03498 -2.05975 D18 0.01935 -0.00237 0.00000 -0.03701 -0.03809 -0.01874 D19 0.35264 0.00186 0.00000 0.03898 0.03917 0.39181 D20 -1.77820 0.00092 0.00000 0.03556 0.03735 -1.74085 D21 2.43532 0.00146 0.00000 0.03911 0.03913 2.47445 D22 -2.86637 0.00503 0.00000 0.04055 0.03882 -2.82754 D23 0.88601 -0.00579 0.00000 -0.04114 -0.04280 0.84320 D24 -0.57134 0.01219 0.00000 0.12910 0.13023 -0.44110 D25 -3.10215 0.00137 0.00000 0.04741 0.04860 -3.05354 D26 1.84147 0.00068 0.00000 -0.02324 -0.01984 1.82163 D27 -0.68934 -0.01014 0.00000 -0.10493 -0.10147 -0.79081 D28 0.22484 -0.00007 0.00000 0.01590 0.01595 0.24078 D29 -2.15884 -0.00050 0.00000 0.02831 0.02991 -2.12893 D30 2.02105 0.00668 0.00000 0.11755 0.11457 2.13562 D31 -0.36262 0.00625 0.00000 0.12996 0.12853 -0.23409 D32 -1.75351 -0.00160 0.00000 0.00112 0.00249 -1.75102 D33 2.14600 -0.00202 0.00000 0.01353 0.01646 2.16246 D34 0.78308 -0.00574 0.00000 -0.00951 -0.01009 0.77299 D35 -1.33419 -0.00576 0.00000 -0.01415 -0.01489 -1.34908 D36 2.91368 -0.00518 0.00000 -0.01106 -0.01207 2.90161 D37 -3.07321 0.00111 0.00000 -0.00173 -0.00149 -3.07470 D38 1.09271 0.00109 0.00000 -0.00637 -0.00629 1.08641 D39 -0.94261 0.00168 0.00000 -0.00329 -0.00347 -0.94608 D40 -1.68521 0.00224 0.00000 -0.01837 -0.01724 -1.70245 D41 2.48070 0.00223 0.00000 -0.02301 -0.02204 2.45866 D42 0.44539 0.00281 0.00000 -0.01992 -0.01922 0.42617 D43 -0.77226 0.00555 0.00000 0.02607 0.02581 -0.74645 D44 2.92882 -0.00508 0.00000 -0.04902 -0.04823 2.88059 D45 3.10563 -0.00039 0.00000 0.02087 0.01964 3.12527 D46 0.52353 -0.01103 0.00000 -0.05423 -0.05440 0.46913 D47 1.18270 0.00564 0.00000 0.04260 0.04230 1.22500 D48 -1.39940 -0.00499 0.00000 -0.03249 -0.03174 -1.43114 D49 1.88788 0.00118 0.00000 0.04412 0.04340 1.93128 D50 -0.25560 0.00011 0.00000 0.03367 0.03180 -0.22381 D51 -2.39036 0.00117 0.00000 0.04524 0.04403 -2.34632 D52 -0.28765 -0.00010 0.00000 -0.02139 -0.02124 -0.30889 D53 1.09085 -0.00848 0.00000 -0.07038 -0.06967 1.02118 D54 -0.09169 -0.00077 0.00000 0.00820 0.01045 -0.08124 D55 2.50030 0.01008 0.00000 0.07998 0.08117 2.58146 D56 -2.62627 -0.01152 0.00000 -0.07343 -0.07158 -2.69785 D57 -0.03428 -0.00067 0.00000 -0.00165 -0.00086 -0.03514 D58 0.04834 0.00051 0.00000 -0.01052 -0.01071 0.03763 D59 3.09218 0.00043 0.00000 0.03413 0.03378 3.12596 D60 -2.94785 0.00420 0.00000 0.13929 0.13880 -2.80906 D61 0.09599 0.00412 0.00000 0.18394 0.18328 0.27928 D62 -3.12995 0.00035 0.00000 0.01561 0.01527 -3.11467 D63 -0.03232 -0.00030 0.00000 0.01322 0.01332 -0.01900 D64 -0.11089 -0.00301 0.00000 -0.10912 -0.10851 -0.21941 D65 2.98673 -0.00366 0.00000 -0.11151 -0.11047 2.87626 D66 -1.46341 -0.00232 0.00000 -0.17670 -0.17679 -1.64019 D67 1.83860 0.00184 0.00000 -0.01219 -0.01328 1.82532 D68 3.09932 -0.00024 0.00000 0.00411 0.00411 3.10343 D69 -0.04946 -0.00058 0.00000 0.00459 0.00483 -0.04463 D70 0.04784 0.00000 0.00000 -0.03632 -0.03632 0.01152 D71 -3.10094 -0.00034 0.00000 -0.03584 -0.03559 -3.13653 D72 1.60573 -0.00091 0.00000 -0.00941 -0.01002 1.59572 D73 0.24527 0.01152 0.00000 0.07212 0.07110 0.31637 D74 -1.64743 -0.00116 0.00000 0.04126 0.04056 -1.60687 D75 -3.00790 0.01127 0.00000 0.12280 0.12168 -2.88622 D76 0.02890 0.00042 0.00000 0.00367 0.00348 0.03237 D77 -3.11844 0.00015 0.00000 0.00409 0.00409 -3.11434 D78 0.00123 -0.00007 0.00000 -0.01011 -0.01008 -0.00885 D79 3.10793 -0.00058 0.00000 -0.01217 -0.01181 3.09611 Item Value Threshold Converged? Maximum Force 0.021937 0.000450 NO RMS Force 0.004777 0.000300 NO Maximum Displacement 0.262419 0.001800 NO RMS Displacement 0.063444 0.001200 NO Predicted change in Energy=-2.347840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501980 0.578348 0.223423 2 6 0 0.283295 0.015327 -0.491905 3 6 0 0.186153 2.666201 -0.275487 4 6 0 1.421306 2.094952 0.368710 5 1 0 1.548666 0.095508 1.231875 6 1 0 2.477980 0.377676 -0.339078 7 1 0 1.426329 2.368273 1.457830 8 1 0 2.330771 2.567419 -0.089247 9 6 0 -0.934691 0.573999 -0.089591 10 1 0 -1.863474 0.025347 -0.327437 11 6 0 -1.010410 1.962371 -0.024776 12 1 0 -1.977598 2.441388 -0.245744 13 1 0 0.136772 3.771371 -0.242906 14 1 0 0.337048 -1.078197 -0.630750 15 6 0 0.714387 2.257485 -2.186332 16 6 0 0.865314 0.856850 -2.269370 17 6 0 -0.069006 0.370829 -3.315599 18 6 0 -0.359494 2.624023 -3.153378 19 1 0 1.345375 3.044930 -1.779082 20 1 0 1.560489 0.206043 -1.729001 21 8 0 -0.317584 -0.718396 -3.805367 22 8 0 -0.869759 3.675399 -3.503214 23 8 0 -0.810684 1.462440 -3.808364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521144 0.000000 3 C 2.517825 2.661467 0.000000 4 C 1.525682 2.522017 1.505629 0.000000 5 H 1.119058 2.139862 3.276743 2.181525 0.000000 6 H 1.144226 2.229640 3.239423 2.136952 1.846927 7 H 2.175619 3.262568 2.152019 1.122903 2.287244 8 H 2.177397 3.296584 2.154954 1.122531 2.909879 9 C 2.456697 1.399093 2.380790 2.841488 2.853468 10 H 3.454785 2.153083 3.343319 3.944321 3.752209 11 C 2.879102 2.383875 1.410673 2.466911 3.407817 12 H 3.974733 3.325358 2.175603 3.471328 4.485649 13 H 3.503805 3.767139 1.106752 2.198745 4.204805 14 H 2.197912 1.103613 3.764240 3.499059 2.512961 15 C 3.040842 2.843272 2.024205 2.656011 4.129686 16 C 2.587841 2.050924 2.776793 2.966731 3.647647 17 C 3.877594 2.867708 3.817868 4.332178 4.834479 18 C 4.364934 3.781787 2.929465 3.981993 5.409705 19 H 3.180971 3.458805 1.935983 2.349731 4.219749 20 H 1.988465 1.788296 3.170785 2.826260 2.962962 21 O 4.606897 3.446510 4.916228 5.325560 5.433151 22 O 5.394876 4.877872 3.542831 4.768499 6.409794 23 O 4.731314 3.780188 3.863152 4.778054 5.730536 6 7 8 9 10 6 H 0.000000 7 H 2.880508 0.000000 8 H 2.208860 1.803087 0.000000 9 C 3.427405 3.344898 3.825828 0.000000 10 H 4.355743 4.415800 4.910250 1.104640 0.000000 11 C 3.844335 2.881072 3.396134 1.391945 2.138080 12 H 4.911191 3.807129 4.313052 2.144570 2.420114 13 H 4.124035 2.554241 2.507337 3.375607 4.247449 14 H 2.605422 4.174549 4.190307 2.154049 2.480344 15 C 3.171166 3.714708 2.665806 3.154347 3.883723 16 C 2.560532 4.060931 3.134732 2.841032 3.450912 17 C 3.917507 5.386227 4.581843 3.346314 3.502655 18 C 4.584498 4.951547 4.077944 3.730984 4.123229 19 H 3.235838 3.307873 2.013595 3.762789 4.639167 20 H 1.674256 3.853457 2.976277 3.008152 3.704127 21 O 4.586034 6.345865 5.623158 3.982223 3.878006 22 O 5.665164 5.620726 4.808969 4.612561 4.939222 23 O 4.901833 5.792889 4.992148 3.825438 3.910302 11 12 13 14 15 11 C 0.000000 12 H 1.101697 0.000000 13 H 2.153158 2.497884 0.000000 14 H 3.380518 4.230047 4.869172 0.000000 15 C 2.781068 3.323626 2.530295 3.699864 0.000000 16 C 3.127095 3.832490 3.623777 2.590087 1.411188 17 C 3.774753 4.165807 4.587752 3.077819 2.334185 18 C 3.263376 3.332559 3.167575 4.533790 1.490888 19 H 3.130375 3.709116 2.085252 4.397223 1.088149 20 H 3.549449 4.440144 4.116675 2.086200 2.265713 21 O 4.686084 5.040912 5.749397 3.261317 3.541483 22 O 3.879919 3.655298 3.413491 5.683670 2.500835 23 O 3.821696 3.874570 4.352163 4.227216 2.364090 16 17 18 19 20 16 C 0.000000 17 C 1.484509 0.000000 18 C 2.324763 2.277626 0.000000 19 H 2.293150 3.392960 2.229895 0.000000 20 H 1.094905 2.280286 3.400266 2.847466 0.000000 21 O 2.497986 1.219867 3.405673 4.586272 2.948396 22 O 3.532289 3.405376 1.219896 2.876967 4.592425 23 O 2.354614 1.408728 1.407783 3.357209 3.394811 21 22 23 21 O 0.000000 22 O 4.438652 0.000000 23 O 2.235890 2.234680 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 -2.293882 0.827156 -0.678375 2 6 0 -1.272154 1.307754 0.340926 3 6 0 -1.321070 -1.345751 0.141108 4 6 0 -2.334739 -0.695649 -0.762640 5 1 0 -3.291460 1.223556 -0.362153 6 1 0 -2.062507 1.184940 -1.740312 7 1 0 -3.360088 -1.059373 -0.484656 8 1 0 -2.150367 -1.020692 -1.821143 9 6 0 -1.260716 0.581956 1.536981 10 1 0 -0.780418 1.040117 2.419949 11 6 0 -1.232628 -0.806434 1.441613 12 1 0 -0.707255 -1.371277 2.228170 13 1 0 -1.283896 -2.448062 0.049307 14 1 0 -1.208905 2.408183 0.395868 15 6 0 0.319235 -0.716769 -0.864471 16 6 0 0.285211 0.693860 -0.843995 17 6 0 1.539908 1.158991 -0.201223 18 6 0 1.581766 -1.118157 -0.180620 19 1 0 -0.220978 -1.459658 -1.447870 20 1 0 -0.470479 1.370385 -1.256383 21 8 0 2.028734 2.251075 0.036428 22 8 0 2.119552 -2.186591 0.058924 23 8 0 2.285561 0.036783 0.210073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610999 0.8013068 0.6197284 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8691240258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.008179 -0.013387 -0.011030 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.820302021975E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 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 0.004192922 0.006506716 0.003852231 2 6 0.011196400 -0.008675363 0.047752257 3 6 -0.007728924 0.002967653 0.033934988 4 6 -0.000813897 -0.000822862 0.000497786 5 1 0.002737629 -0.000663672 0.000225832 6 1 -0.007346272 -0.006067021 0.013820329 7 1 -0.001272036 0.000594121 -0.000202786 8 1 0.001543781 -0.000095586 0.002326796 9 6 -0.017556380 0.010523546 -0.034984146 10 1 -0.000940154 -0.004312252 0.012471700 11 6 0.000939439 -0.006139126 -0.028337533 12 1 -0.001708495 0.003593274 0.013600935 13 1 -0.000074633 0.000472014 -0.006337439 14 1 -0.001537877 -0.000963718 -0.008636456 15 6 -0.016131502 0.004777797 0.016053841 16 6 -0.014176556 -0.006323177 0.008460962 17 6 0.000456283 0.000430989 0.001279399 18 6 0.001155326 -0.000315025 -0.004324323 19 1 0.022119824 0.003430967 -0.024236104 20 1 0.026188955 0.000360664 -0.047581965 21 8 -0.000154898 -0.000187908 -0.000246668 22 8 -0.001243000 -0.000002761 0.001083771 23 8 0.000154062 0.000910730 -0.000473405 ------------------------------------------------------------------- Cartesian Forces: Max 0.047752257 RMS 0.013172986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015684396 RMS 0.003951686 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22803 -0.00425 0.00314 0.00587 0.00669 Eigenvalues --- 0.00901 0.01054 0.01310 0.01562 0.01688 Eigenvalues --- 0.02039 0.02272 0.02652 0.02856 0.02950 Eigenvalues --- 0.03383 0.03559 0.03768 0.04070 0.04304 Eigenvalues --- 0.04460 0.04688 0.04780 0.05119 0.05268 Eigenvalues --- 0.06059 0.06285 0.06971 0.07324 0.07412 Eigenvalues --- 0.08437 0.09026 0.09645 0.12065 0.12542 Eigenvalues --- 0.13008 0.16734 0.16934 0.22160 0.23179 Eigenvalues --- 0.23815 0.25833 0.27141 0.28405 0.29921 Eigenvalues --- 0.31660 0.31996 0.32060 0.32482 0.32768 Eigenvalues --- 0.33598 0.33873 0.35425 0.36547 0.37255 Eigenvalues --- 0.39680 0.40227 0.40419 0.46043 0.51264 Eigenvalues --- 0.70852 1.19057 1.20196 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 R16 1 0.37040 0.29942 0.28235 0.27944 0.27434 D73 D66 D53 D72 R18 1 -0.26521 0.22426 0.20741 -0.20434 -0.18820 RFO step: Lambda0=2.750321061D-05 Lambda=-3.84915976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04082106 RMS(Int)= 0.00303315 Iteration 2 RMS(Cart)= 0.00440425 RMS(Int)= 0.00134712 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00134704 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00134704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87455 0.00341 0.00000 -0.03079 -0.03445 2.84010 R2 2.88312 0.00163 0.00000 -0.00152 -0.00165 2.88147 R3 2.11471 0.00060 0.00000 0.00302 0.00302 2.11774 R4 2.16227 0.00162 0.00000 -0.01163 -0.01239 2.14988 R5 2.64390 0.01128 0.00000 0.03999 0.03961 2.68351 R6 2.08553 0.00197 0.00000 -0.00495 -0.00495 2.08058 R7 3.37939 0.01473 0.00000 0.12137 0.12169 3.50108 R8 2.84523 0.00253 0.00000 -0.00682 -0.00602 2.83921 R9 2.66578 0.00104 0.00000 0.00249 0.00306 2.66885 R10 2.09146 0.00029 0.00000 0.00090 0.00090 2.09236 R11 3.65848 0.01568 0.00000 0.13486 0.13497 3.79345 R12 2.12198 -0.00006 0.00000 0.00054 0.00054 2.12252 R13 2.12128 0.00026 0.00000 0.00026 0.00026 2.12154 R14 3.16389 0.01343 0.00000 0.11402 0.11647 3.28036 R15 2.08747 0.00025 0.00000 -0.00288 -0.00288 2.08459 R16 2.63040 0.00088 0.00000 0.00444 0.00463 2.63502 R17 2.08191 0.00033 0.00000 -0.00165 -0.00165 2.08025 R18 2.66676 0.00640 0.00000 0.00534 0.00559 2.67235 R19 2.81737 0.00142 0.00000 0.00766 0.00826 2.82563 R20 2.05630 0.00481 0.00000 0.00305 0.00318 2.05949 R21 2.80531 -0.00049 0.00000 -0.00631 -0.00674 2.79858 R22 2.06907 0.00580 0.00000 -0.00330 -0.00358 2.06549 R23 2.30521 0.00030 0.00000 0.00046 0.00046 2.30567 R24 2.66211 0.00128 0.00000 0.00452 0.00396 2.66607 R25 2.30527 0.00021 0.00000 -0.00015 -0.00015 2.30512 R26 2.66033 -0.00030 0.00000 -0.00591 -0.00586 2.65447 A1 1.95018 0.00053 0.00000 0.00522 0.00413 1.95431 A2 1.87287 0.00036 0.00000 0.00170 0.00233 1.87520 A3 1.96848 -0.00142 0.00000 -0.00281 -0.00457 1.96391 A4 1.92335 -0.00065 0.00000 -0.00423 -0.00391 1.91944 A5 1.84030 0.00032 0.00000 0.00445 0.00613 1.84643 A6 1.90896 0.00086 0.00000 -0.00472 -0.00450 1.90446 A7 1.99812 0.00088 0.00000 0.02960 0.03242 2.03054 A8 1.96805 0.00181 0.00000 0.02500 0.02378 1.99183 A9 1.28038 0.00320 0.00000 0.03010 0.03061 1.31099 A10 2.06490 0.00198 0.00000 0.01197 0.00626 2.07115 A11 2.46240 -0.00694 0.00000 -0.09066 -0.09165 2.37075 A12 1.55465 -0.00063 0.00000 -0.00093 -0.00290 1.55175 A13 2.01585 0.00195 0.00000 0.02183 0.02309 2.03893 A14 1.98545 -0.00004 0.00000 -0.00641 -0.00667 1.97878 A15 1.48601 0.00244 0.00000 0.00376 0.00360 1.48960 A16 2.04333 0.00097 0.00000 -0.00884 -0.00915 2.03418 A17 2.40913 -0.00602 0.00000 -0.00367 -0.00584 2.40329 A18 1.42451 -0.00036 0.00000 -0.01403 -0.01332 1.41119 A19 1.96036 0.00200 0.00000 0.00412 0.00294 1.96330 A20 1.91143 -0.00016 0.00000 0.00207 0.00238 1.91381 A21 1.91421 -0.00091 0.00000 -0.00286 -0.00247 1.91173 A22 1.90319 -0.00072 0.00000 -0.00275 -0.00209 1.90110 A23 1.90753 -0.00017 0.00000 0.00151 0.00156 1.90909 A24 1.86463 -0.00015 0.00000 -0.00242 -0.00260 1.86203 A25 1.52944 0.00430 0.00000 0.02995 0.02946 1.55890 A26 2.06204 0.00253 0.00000 0.00597 0.00649 2.06853 A27 2.04770 0.00001 0.00000 -0.00094 -0.00284 2.04486 A28 2.04845 0.00188 0.00000 0.02294 0.02263 2.07108 A29 2.03000 0.00174 0.00000 -0.00441 -0.00539 2.02461 A30 2.08527 0.00094 0.00000 0.01196 0.01108 2.09636 A31 2.06247 0.00133 0.00000 0.02037 0.01995 2.08242 A32 1.85759 -0.00011 0.00000 -0.00259 -0.00457 1.85302 A33 2.31617 -0.00334 0.00000 -0.03800 -0.04255 2.27363 A34 2.07433 0.00200 0.00000 0.00144 -0.00314 2.07119 A35 1.87455 -0.00144 0.00000 0.00079 0.00232 1.87687 A36 2.25082 0.00029 0.00000 0.01129 0.00778 2.25861 A37 2.15655 0.00109 0.00000 -0.00989 -0.00886 2.14768 A38 2.35117 -0.00022 0.00000 0.00411 0.00438 2.35555 A39 1.90095 0.00083 0.00000 0.00155 0.00100 1.90195 A40 2.03105 -0.00061 0.00000 -0.00565 -0.00537 2.02568 A41 2.34506 0.00029 0.00000 -0.00303 -0.00351 2.34155 A42 1.90687 -0.00038 0.00000 0.00027 0.00124 1.90811 A43 2.03046 0.00008 0.00000 0.00285 0.00234 2.03280 A44 1.37137 -0.00460 0.00000 -0.12357 -0.12750 1.24387 A45 1.39796 -0.00633 0.00000 -0.07663 -0.07579 1.32217 A46 1.52212 -0.00284 0.00000 0.03387 0.03121 1.55333 A47 2.34161 -0.00372 0.00000 -0.03271 -0.03415 2.30746 A48 1.88377 0.00109 0.00000 0.00055 0.00037 1.88414 D1 -0.74078 0.00580 0.00000 0.05695 0.05686 -0.68392 D2 3.11418 -0.00054 0.00000 -0.02632 -0.02692 3.08726 D3 1.68755 -0.00066 0.00000 -0.03026 -0.03000 1.65756 D4 1.36939 0.00555 0.00000 0.05598 0.05605 1.42544 D5 -1.05884 -0.00079 0.00000 -0.02730 -0.02773 -1.08657 D6 -2.48547 -0.00091 0.00000 -0.03123 -0.03081 -2.51628 D7 -2.81037 0.00599 0.00000 0.04953 0.04925 -2.76113 D8 1.04459 -0.00035 0.00000 -0.03374 -0.03453 1.01005 D9 -0.38205 -0.00047 0.00000 -0.03767 -0.03761 -0.41965 D10 -0.03833 -0.00070 0.00000 -0.03014 -0.02998 -0.06832 D11 2.07903 -0.00039 0.00000 -0.02945 -0.02902 2.05001 D12 -2.16315 -0.00119 0.00000 -0.03283 -0.03221 -2.19536 D13 -2.11887 -0.00106 0.00000 -0.03283 -0.03297 -2.15185 D14 -0.00151 -0.00075 0.00000 -0.03214 -0.03201 -0.03352 D15 2.03949 -0.00155 0.00000 -0.03552 -0.03520 2.00430 D16 2.10608 -0.00192 0.00000 -0.02763 -0.02911 2.07696 D17 -2.05975 -0.00161 0.00000 -0.02694 -0.02815 -2.08789 D18 -0.01874 -0.00242 0.00000 -0.03031 -0.03134 -0.05008 D19 0.39181 0.00085 0.00000 0.04189 0.04196 0.43377 D20 -1.74085 0.00082 0.00000 0.03413 0.03545 -1.70540 D21 2.47445 0.00097 0.00000 0.03903 0.03896 2.51341 D22 -2.82754 0.00377 0.00000 0.01856 0.01706 -2.81048 D23 0.84320 -0.00538 0.00000 -0.04270 -0.04385 0.79935 D24 -0.44110 0.01037 0.00000 0.11294 0.11304 -0.32806 D25 -3.05354 0.00122 0.00000 0.05167 0.05213 -3.00141 D26 1.82163 0.00098 0.00000 -0.02110 -0.01821 1.80342 D27 -0.79081 -0.00817 0.00000 -0.08237 -0.07912 -0.86993 D28 0.24078 -0.00015 0.00000 0.01643 0.01653 0.25732 D29 -2.12893 0.00131 0.00000 0.04170 0.04330 -2.08562 D30 2.13562 0.00442 0.00000 0.09082 0.08802 2.22364 D31 -0.23409 0.00588 0.00000 0.11609 0.11479 -0.11930 D32 -1.75102 -0.00179 0.00000 -0.00569 -0.00479 -1.75580 D33 2.16246 -0.00032 0.00000 0.01958 0.02198 2.18444 D34 0.77299 -0.00272 0.00000 -0.00137 -0.00206 0.77093 D35 -1.34908 -0.00334 0.00000 -0.00479 -0.00555 -1.35463 D36 2.90161 -0.00265 0.00000 -0.00119 -0.00213 2.89948 D37 -3.07470 0.00125 0.00000 0.00296 0.00305 -3.07165 D38 1.08641 0.00063 0.00000 -0.00046 -0.00045 1.08597 D39 -0.94608 0.00132 0.00000 0.00314 0.00297 -0.94310 D40 -1.70245 0.00199 0.00000 -0.00969 -0.00883 -1.71129 D41 2.45866 0.00138 0.00000 -0.01311 -0.01233 2.44633 D42 0.42617 0.00206 0.00000 -0.00951 -0.00891 0.41726 D43 -0.74645 0.00412 0.00000 0.02744 0.02706 -0.71939 D44 2.88059 -0.00484 0.00000 -0.03787 -0.03720 2.84339 D45 3.12527 0.00041 0.00000 0.02138 0.02019 -3.13773 D46 0.46913 -0.00855 0.00000 -0.04393 -0.04407 0.42506 D47 1.22500 0.00529 0.00000 0.06133 0.06052 1.28552 D48 -1.43114 -0.00368 0.00000 -0.00399 -0.00374 -1.43488 D49 1.93128 0.00176 0.00000 0.04963 0.04896 1.98024 D50 -0.22381 -0.00070 0.00000 0.01170 0.01055 -0.21326 D51 -2.34632 0.00129 0.00000 0.04459 0.04354 -2.30278 D52 -0.30889 -0.00019 0.00000 -0.02212 -0.02205 -0.33094 D53 1.02118 -0.00936 0.00000 -0.03907 -0.03874 0.98244 D54 -0.08124 0.00037 0.00000 0.00331 0.00491 -0.07634 D55 2.58146 0.00910 0.00000 0.06544 0.06615 2.64761 D56 -2.69785 -0.00891 0.00000 -0.05235 -0.05114 -2.74899 D57 -0.03514 -0.00018 0.00000 0.00978 0.01010 -0.02504 D58 0.03763 -0.00008 0.00000 -0.01720 -0.01710 0.02053 D59 3.12596 -0.00138 0.00000 0.02837 0.02946 -3.12776 D60 -2.80906 0.00541 0.00000 0.14140 0.13827 -2.67079 D61 0.27928 0.00411 0.00000 0.18697 0.18483 0.46411 D62 -3.11467 0.00101 0.00000 0.01619 0.01672 -3.09795 D63 -0.01900 0.00048 0.00000 0.01878 0.01881 -0.00019 D64 -0.21941 -0.00458 0.00000 -0.12411 -0.12510 -0.34451 D65 2.87626 -0.00511 0.00000 -0.12151 -0.12302 2.75325 D66 -1.64019 -0.00614 0.00000 -0.15231 -0.14956 -1.78976 D67 1.82532 0.00030 0.00000 0.02351 0.02308 1.84840 D68 3.10343 -0.00036 0.00000 0.00701 0.00711 3.11053 D69 -0.04463 -0.00034 0.00000 0.01033 0.01017 -0.03446 D70 0.01152 0.00088 0.00000 -0.03628 -0.03641 -0.02489 D71 -3.13653 0.00090 0.00000 -0.03296 -0.03335 3.11330 D72 1.59572 0.00083 0.00000 -0.04906 -0.05057 1.54515 D73 0.31637 0.01156 0.00000 0.01491 0.01353 0.32990 D74 -1.60687 -0.00073 0.00000 0.00357 0.00281 -1.60406 D75 -2.88622 0.00999 0.00000 0.06753 0.06691 -2.81931 D76 0.03237 0.00071 0.00000 0.00157 0.00174 0.03412 D77 -3.11434 0.00072 0.00000 0.00424 0.00419 -3.11015 D78 -0.00885 -0.00069 0.00000 -0.01229 -0.01244 -0.02129 D79 3.09611 -0.00110 0.00000 -0.01038 -0.01093 3.08518 Item Value Threshold Converged? Maximum Force 0.015684 0.000450 NO RMS Force 0.003952 0.000300 NO Maximum Displacement 0.166118 0.001800 NO RMS Displacement 0.043425 0.001200 NO Predicted change in Energy=-1.944243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508361 0.574323 0.255855 2 6 0 0.309539 -0.016189 -0.431803 3 6 0 0.193884 2.642446 -0.318572 4 6 0 1.412659 2.092111 0.366304 5 1 0 1.567308 0.119037 1.278163 6 1 0 2.477674 0.364957 -0.301721 7 1 0 1.388642 2.391342 1.448632 8 1 0 2.332124 2.559472 -0.077030 9 6 0 -0.947526 0.563636 -0.115343 10 1 0 -1.862764 -0.013427 -0.330290 11 6 0 -1.021733 1.956014 -0.104886 12 1 0 -1.980439 2.446372 -0.333453 13 1 0 0.146045 3.748595 -0.308320 14 1 0 0.366566 -1.105809 -0.578999 15 6 0 0.719099 2.264191 -2.160678 16 6 0 0.880007 0.865223 -2.290322 17 6 0 -0.086043 0.397593 -3.310746 18 6 0 -0.382346 2.645249 -3.097382 19 1 0 1.430778 3.029487 -1.851531 20 1 0 1.570923 0.195251 -1.772203 21 8 0 -0.349271 -0.679902 -3.819058 22 8 0 -0.899616 3.703220 -3.415308 23 8 0 -0.850707 1.496397 -3.756100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502914 0.000000 3 C 2.516933 2.663557 0.000000 4 C 1.524808 2.509736 1.502444 0.000000 5 H 1.120658 2.127029 3.286860 2.179088 0.000000 6 H 1.137670 2.205221 3.225359 2.136252 1.839912 7 H 2.176835 3.239862 2.147908 1.123188 2.285684 8 H 2.174906 3.294047 2.153439 1.122669 2.894342 9 C 2.483803 1.420055 2.380245 2.852839 2.909281 10 H 3.471814 2.174675 3.359106 3.955620 3.790787 11 C 2.905267 2.401821 1.412293 2.483306 3.462722 12 H 4.002945 3.364205 2.183196 3.482567 4.538755 13 H 3.500028 3.770354 1.107230 2.191658 4.208397 14 H 2.196251 1.100996 3.761258 3.494940 2.528059 15 C 3.052576 2.890826 1.952507 2.626075 4.140866 16 C 2.638649 2.134576 2.741731 2.974329 3.709888 17 C 3.910754 2.935304 3.751111 4.317197 4.885616 18 C 4.371236 3.829786 2.837928 3.940193 5.415560 19 H 3.236499 3.542449 2.007405 2.407861 4.276020 20 H 2.064128 1.852691 3.161968 2.862924 3.051320 21 O 4.650676 3.513978 4.856586 5.320311 5.503930 22 O 5.391269 4.919081 3.451197 4.716235 6.400059 23 O 4.744597 3.832106 3.771101 4.740455 5.752193 6 7 8 9 10 6 H 0.000000 7 H 2.890669 0.000000 8 H 2.210785 1.801686 0.000000 9 C 3.436015 3.353238 3.839392 0.000000 10 H 4.356993 4.418044 4.927579 1.103116 0.000000 11 C 3.849163 2.900488 3.407828 1.394394 2.153332 12 H 4.920169 3.811766 4.321660 2.158512 2.462614 13 H 4.109202 2.544221 2.499289 3.372996 4.264810 14 H 2.587820 4.169652 4.189234 2.174595 2.495009 15 C 3.186753 3.673087 2.651533 3.138936 3.899215 16 C 2.599489 4.070323 3.142895 2.856811 3.483754 17 C 3.953219 5.366694 4.580194 3.313657 3.494108 18 C 4.603821 4.885397 4.061801 3.680366 4.113027 19 H 3.255399 3.361560 2.045041 3.840716 4.735073 20 H 1.735890 3.902540 3.007088 3.037017 3.729995 21 O 4.631955 6.340461 5.629050 3.952443 3.860875 22 O 5.678425 5.533088 4.785019 4.555112 4.925286 23 O 4.928591 5.736275 4.979568 3.759591 3.878144 11 12 13 14 15 11 C 0.000000 12 H 1.100823 0.000000 13 H 2.149054 2.493662 0.000000 14 H 3.395132 4.264589 4.866943 0.000000 15 C 2.711410 3.264880 2.441940 3.739370 0.000000 16 C 3.095573 3.809399 3.575034 2.660304 1.414147 17 C 3.685340 4.080503 4.505290 3.150795 2.335615 18 C 3.136700 3.198868 3.045559 4.579690 1.495259 19 H 3.196549 3.779019 2.132875 4.455621 1.089833 20 H 3.549942 4.444065 4.098716 2.137047 2.270909 21 O 4.603839 4.958200 5.672936 3.345415 3.543914 22 O 3.745201 3.499382 3.278542 5.724913 2.503026 23 O 3.684001 3.727366 4.237109 4.283363 2.366257 16 17 18 19 20 16 C 0.000000 17 C 1.480944 0.000000 18 C 2.326666 2.277121 0.000000 19 H 2.275945 3.370003 2.233204 0.000000 20 H 1.093011 2.270152 3.402035 2.838807 0.000000 21 O 2.497113 1.220109 3.402726 4.560626 2.939839 22 O 3.533678 3.405878 1.219815 2.886183 4.594475 23 O 2.354200 1.410823 1.404683 3.344088 3.390150 21 22 23 21 O 0.000000 22 O 4.435950 0.000000 23 O 2.234207 2.233517 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 -2.351460 0.780404 -0.644288 2 6 0 -1.359074 1.312060 0.351333 3 6 0 -1.242476 -1.340183 0.135591 4 6 0 -2.318656 -0.741894 -0.725352 5 1 0 -3.368014 1.124804 -0.321980 6 1 0 -2.150090 1.151144 -1.700836 7 1 0 -3.312390 -1.158566 -0.408448 8 1 0 -2.161758 -1.057764 -1.791183 9 6 0 -1.214466 0.571036 1.554050 10 1 0 -0.758569 1.067778 2.427130 11 6 0 -1.102890 -0.814099 1.438789 12 1 0 -0.545319 -1.375434 2.204184 13 1 0 -1.159234 -2.439611 0.034164 14 1 0 -1.314736 2.411107 0.399517 15 6 0 0.302810 -0.709135 -0.877402 16 6 0 0.275575 0.704748 -0.879726 17 6 0 1.516326 1.176050 -0.222760 18 6 0 1.567402 -1.100131 -0.181896 19 1 0 -0.163630 -1.423811 -1.555199 20 1 0 -0.482297 1.383518 -1.279195 21 8 0 2.005283 2.268638 0.013541 22 8 0 2.107726 -2.165847 0.063559 23 8 0 2.259177 0.057671 0.210626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604709 0.8107724 0.6259660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3916656408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.001531 -0.006420 -0.008017 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.948271156460E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.004264953 0.007710207 0.005134336 2 6 -0.014210935 0.003811831 0.036392675 3 6 -0.002924866 0.007447771 0.014205794 4 6 -0.000210684 -0.000717002 0.003058571 5 1 0.002663262 -0.000673180 0.000408716 6 1 -0.004865019 -0.006173913 0.010831026 7 1 -0.001091799 0.000148616 -0.000090563 8 1 0.001098344 0.000197170 0.001874004 9 6 0.003944387 0.006627127 -0.033915113 10 1 -0.000040208 -0.002512993 0.010647581 11 6 0.000677432 -0.019754543 -0.020227543 12 1 -0.001170344 0.002799303 0.011620824 13 1 -0.000258114 0.001482104 -0.003911448 14 1 -0.001427219 -0.001091904 -0.007273711 15 6 -0.014338226 0.008864417 0.022895497 16 6 -0.014770812 -0.013467370 0.013175417 17 6 0.001066186 0.000306396 0.001986614 18 6 0.001707841 -0.000124175 -0.004379938 19 1 0.018790151 0.002694823 -0.021374006 20 1 0.022570100 0.001792790 -0.041248788 21 8 -0.000227140 -0.000682841 -0.000289728 22 8 -0.001422621 0.000480942 0.001170774 23 8 0.000175330 0.000834423 -0.000690993 ------------------------------------------------------------------- Cartesian Forces: Max 0.041248788 RMS 0.011361093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012068183 RMS 0.003637047 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22525 -0.00574 0.00211 0.00620 0.00770 Eigenvalues --- 0.00901 0.01066 0.01365 0.01556 0.01694 Eigenvalues --- 0.02073 0.02274 0.02702 0.02840 0.03061 Eigenvalues --- 0.03376 0.03537 0.03761 0.04091 0.04329 Eigenvalues --- 0.04474 0.04676 0.04777 0.05110 0.05167 Eigenvalues --- 0.06024 0.06130 0.06916 0.07203 0.07404 Eigenvalues --- 0.08373 0.08949 0.09272 0.12065 0.12544 Eigenvalues --- 0.12977 0.16687 0.16826 0.22134 0.23043 Eigenvalues --- 0.24304 0.25855 0.27266 0.28392 0.29899 Eigenvalues --- 0.31634 0.31954 0.32051 0.32464 0.32791 Eigenvalues --- 0.33617 0.33886 0.35308 0.36559 0.37222 Eigenvalues --- 0.39662 0.40255 0.40348 0.46088 0.51248 Eigenvalues --- 0.70732 1.19057 1.20195 Eigenvectors required to have negative eigenvalues: R7 A44 R16 A46 D73 1 -0.34377 -0.32373 -0.27644 -0.26805 0.26489 R11 D66 D53 D72 R18 1 -0.25762 -0.25538 -0.20568 0.20065 0.19094 RFO step: Lambda0=1.551902778D-03 Lambda=-3.01121430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04221278 RMS(Int)= 0.00194363 Iteration 2 RMS(Cart)= 0.00238516 RMS(Int)= 0.00093529 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00093528 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84010 0.00667 0.00000 -0.01719 -0.01900 2.82110 R2 2.88147 0.00081 0.00000 -0.00230 -0.00293 2.87854 R3 2.11774 0.00079 0.00000 0.00337 0.00337 2.12111 R4 2.14988 0.00295 0.00000 -0.01750 -0.01833 2.13155 R5 2.68351 -0.01090 0.00000 -0.07939 -0.07953 2.60399 R6 2.08058 0.00198 0.00000 -0.00128 -0.00128 2.07931 R7 3.50108 0.00813 0.00000 0.15391 0.15372 3.65480 R8 2.83921 0.00225 0.00000 0.00525 0.00506 2.84427 R9 2.66885 0.00415 0.00000 0.00559 0.00587 2.67471 R10 2.09236 0.00146 0.00000 0.00337 0.00337 2.09573 R11 3.79345 0.00680 0.00000 0.11689 0.11735 3.91079 R12 2.12252 -0.00002 0.00000 -0.00010 -0.00010 2.12241 R13 2.12154 0.00024 0.00000 0.00017 0.00017 2.12171 R14 3.28036 0.01163 0.00000 0.09866 0.10014 3.38049 R15 2.08459 -0.00073 0.00000 0.00000 0.00000 2.08458 R16 2.63502 -0.00818 0.00000 0.00821 0.00838 2.64341 R17 2.08025 -0.00015 0.00000 -0.00071 -0.00071 2.07954 R18 2.67235 0.01028 0.00000 -0.00439 -0.00362 2.66873 R19 2.82563 0.00122 0.00000 0.01148 0.01187 2.83751 R20 2.05949 0.00501 0.00000 0.02375 0.02411 2.08359 R21 2.79858 -0.00130 0.00000 -0.00684 -0.00710 2.79148 R22 2.06549 -0.00016 0.00000 -0.00709 -0.00701 2.05849 R23 2.30567 0.00077 0.00000 0.00064 0.00064 2.30632 R24 2.66607 0.00169 0.00000 0.00516 0.00476 2.67083 R25 2.30512 0.00072 0.00000 -0.00017 -0.00017 2.30494 R26 2.65447 0.00034 0.00000 -0.00515 -0.00514 2.64933 A1 1.95431 -0.00038 0.00000 0.00702 0.00686 1.96117 A2 1.87520 0.00026 0.00000 -0.00779 -0.00743 1.86777 A3 1.96391 -0.00086 0.00000 0.00314 0.00198 1.96589 A4 1.91944 -0.00060 0.00000 -0.00026 -0.00008 1.91936 A5 1.84643 0.00092 0.00000 0.00380 0.00413 1.85056 A6 1.90446 0.00066 0.00000 -0.00606 -0.00567 1.89880 A7 2.03054 0.00213 0.00000 0.02933 0.03036 2.06090 A8 1.99183 0.00115 0.00000 0.01807 0.01659 2.00842 A9 1.31099 0.00177 0.00000 0.01242 0.01195 1.32294 A10 2.07115 -0.00029 0.00000 0.01621 0.01142 2.08257 A11 2.37075 -0.00411 0.00000 -0.07241 -0.07251 2.29825 A12 1.55175 -0.00096 0.00000 -0.02232 -0.02291 1.52884 A13 2.03893 -0.00132 0.00000 -0.02402 -0.02309 2.01584 A14 1.97878 0.00030 0.00000 -0.00140 -0.00150 1.97729 A15 1.48960 0.00414 0.00000 -0.01839 -0.01767 1.47193 A16 2.03418 0.00235 0.00000 0.01350 0.01284 2.04702 A17 2.40329 -0.00466 0.00000 0.03623 0.03439 2.43769 A18 1.41119 -0.00098 0.00000 -0.00125 -0.00112 1.41008 A19 1.96330 -0.00089 0.00000 0.00250 0.00128 1.96457 A20 1.91381 -0.00109 0.00000 -0.00100 -0.00042 1.91339 A21 1.91173 0.00168 0.00000 -0.00029 -0.00015 1.91159 A22 1.90110 0.00151 0.00000 0.00017 0.00052 1.90161 A23 1.90909 -0.00074 0.00000 0.00071 0.00110 1.91019 A24 1.86203 -0.00046 0.00000 -0.00234 -0.00253 1.85950 A25 1.55890 0.00119 0.00000 0.03239 0.03174 1.59064 A26 2.06853 0.00052 0.00000 0.02374 0.02407 2.09260 A27 2.04486 0.00271 0.00000 0.00695 0.00551 2.05037 A28 2.07108 0.00007 0.00000 -0.00505 -0.00592 2.06516 A29 2.02461 0.00249 0.00000 0.01409 0.01356 2.03817 A30 2.09636 0.00015 0.00000 -0.00748 -0.00784 2.08852 A31 2.08242 -0.00006 0.00000 0.00606 0.00608 2.08850 A32 1.85302 -0.00090 0.00000 -0.00458 -0.00605 1.84697 A33 2.27363 -0.00176 0.00000 -0.03098 -0.03327 2.24036 A34 2.07119 -0.00002 0.00000 -0.01168 -0.01456 2.05664 A35 1.87687 -0.00131 0.00000 0.00533 0.00616 1.88304 A36 2.25861 0.00129 0.00000 0.00975 0.00784 2.26645 A37 2.14768 0.00001 0.00000 -0.01486 -0.01441 2.13327 A38 2.35555 -0.00033 0.00000 0.00428 0.00444 2.35998 A39 1.90195 0.00071 0.00000 0.00023 -0.00009 1.90186 A40 2.02568 -0.00038 0.00000 -0.00450 -0.00434 2.02134 A41 2.34155 0.00004 0.00000 -0.00434 -0.00469 2.33686 A42 1.90811 -0.00024 0.00000 0.00080 0.00147 1.90958 A43 2.03280 0.00018 0.00000 0.00381 0.00346 2.03626 A44 1.24387 -0.01086 0.00000 -0.10711 -0.10876 1.13510 A45 1.32217 -0.00188 0.00000 -0.06784 -0.06631 1.25586 A46 1.55333 -0.00750 0.00000 0.04250 0.03968 1.59301 A47 2.30746 -0.00495 0.00000 -0.04538 -0.04544 2.26202 A48 1.88414 0.00171 0.00000 -0.00133 -0.00142 1.88272 D1 -0.68392 0.00413 0.00000 0.05031 0.05055 -0.63336 D2 3.08726 -0.00009 0.00000 -0.04775 -0.04830 3.03896 D3 1.65756 0.00052 0.00000 -0.02228 -0.02245 1.63510 D4 1.42544 0.00333 0.00000 0.04913 0.04970 1.47514 D5 -1.08657 -0.00089 0.00000 -0.04893 -0.04915 -1.13573 D6 -2.51628 -0.00028 0.00000 -0.02346 -0.02331 -2.53958 D7 -2.76113 0.00380 0.00000 0.03835 0.03899 -2.72214 D8 1.01005 -0.00042 0.00000 -0.05970 -0.05987 0.95019 D9 -0.41965 0.00019 0.00000 -0.03423 -0.03402 -0.45367 D10 -0.06832 -0.00214 0.00000 -0.04266 -0.04217 -0.11049 D11 2.05001 -0.00158 0.00000 -0.04146 -0.04096 2.00905 D12 -2.19536 -0.00179 0.00000 -0.04504 -0.04434 -2.23970 D13 -2.15185 -0.00182 0.00000 -0.03723 -0.03720 -2.18904 D14 -0.03352 -0.00126 0.00000 -0.03603 -0.03598 -0.06950 D15 2.00430 -0.00147 0.00000 -0.03961 -0.03936 1.96493 D16 2.07696 -0.00281 0.00000 -0.03207 -0.03278 2.04419 D17 -2.08789 -0.00225 0.00000 -0.03087 -0.03156 -2.11945 D18 -0.05008 -0.00246 0.00000 -0.03445 -0.03494 -0.08502 D19 0.43377 -0.00055 0.00000 0.04332 0.04359 0.47736 D20 -1.70540 -0.00019 0.00000 0.03019 0.03105 -1.67435 D21 2.51341 -0.00033 0.00000 0.03150 0.03178 2.54519 D22 -2.81048 0.00366 0.00000 0.00556 0.00469 -2.80579 D23 0.79935 -0.00367 0.00000 -0.04980 -0.05052 0.74884 D24 -0.32806 0.00867 0.00000 0.10925 0.11017 -0.21789 D25 -3.00141 0.00133 0.00000 0.05390 0.05497 -2.94645 D26 1.80342 0.00106 0.00000 -0.00215 0.00028 1.80370 D27 -0.86993 -0.00627 0.00000 -0.05750 -0.05492 -0.92486 D28 0.25732 -0.00047 0.00000 0.01433 0.01426 0.27158 D29 -2.08562 0.00152 0.00000 0.06009 0.06107 -2.02455 D30 2.22364 0.00380 0.00000 0.05883 0.05748 2.28113 D31 -0.11930 0.00579 0.00000 0.10460 0.10429 -0.01500 D32 -1.75580 -0.00170 0.00000 -0.00950 -0.00812 -1.76392 D33 2.18444 0.00028 0.00000 0.03627 0.03869 2.22313 D34 0.77093 -0.00379 0.00000 -0.00194 -0.00195 0.76899 D35 -1.35463 -0.00288 0.00000 -0.00245 -0.00262 -1.35725 D36 2.89948 -0.00277 0.00000 -0.00014 -0.00049 2.89899 D37 -3.07165 -0.00110 0.00000 -0.01138 -0.01110 -3.08275 D38 1.08597 -0.00019 0.00000 -0.01189 -0.01177 1.07420 D39 -0.94310 -0.00008 0.00000 -0.00958 -0.00964 -0.95275 D40 -1.71129 -0.00033 0.00000 -0.02096 -0.02020 -1.73149 D41 2.44633 0.00058 0.00000 -0.02147 -0.02087 2.42546 D42 0.41726 0.00069 0.00000 -0.01915 -0.01875 0.39852 D43 -0.71939 0.00180 0.00000 0.00124 0.00087 -0.71853 D44 2.84339 -0.00466 0.00000 -0.03210 -0.03151 2.81188 D45 -3.13773 -0.00010 0.00000 0.01761 0.01693 -3.12080 D46 0.42506 -0.00655 0.00000 -0.01573 -0.01544 0.40961 D47 1.28552 0.00249 0.00000 -0.02848 -0.02955 1.25597 D48 -1.43488 -0.00397 0.00000 -0.06181 -0.06192 -1.49680 D49 1.98024 0.00175 0.00000 0.04371 0.04317 2.02340 D50 -0.21326 0.00177 0.00000 0.08190 0.08158 -0.13168 D51 -2.30278 0.00133 0.00000 0.04642 0.04570 -2.25709 D52 -0.33094 0.00012 0.00000 -0.02042 -0.02050 -0.35144 D53 0.98244 -0.01009 0.00000 -0.00463 -0.00465 0.97779 D54 -0.07634 0.00075 0.00000 0.03012 0.03086 -0.04547 D55 2.64761 0.00720 0.00000 0.05971 0.05970 2.70731 D56 -2.74899 -0.00673 0.00000 -0.03326 -0.03168 -2.78066 D57 -0.02504 -0.00027 0.00000 -0.00368 -0.00285 -0.02788 D58 0.02053 -0.00001 0.00000 -0.02551 -0.02553 -0.00500 D59 -3.12776 -0.00194 0.00000 0.01195 0.01272 -3.11504 D60 -2.67079 0.00658 0.00000 0.09320 0.09156 -2.57923 D61 0.46411 0.00465 0.00000 0.13066 0.12980 0.59391 D62 -3.09795 0.00112 0.00000 0.01598 0.01598 -3.08197 D63 -0.00019 0.00047 0.00000 0.02416 0.02415 0.02396 D64 -0.34451 -0.00505 0.00000 -0.09255 -0.09256 -0.43707 D65 2.75325 -0.00571 0.00000 -0.08438 -0.08439 2.66886 D66 -1.78976 -0.00716 0.00000 -0.11212 -0.11036 -1.90011 D67 1.84840 0.00036 0.00000 0.01821 0.01760 1.86600 D68 3.11053 -0.00050 0.00000 0.01325 0.01332 3.12385 D69 -0.03446 -0.00043 0.00000 0.01910 0.01919 -0.01527 D70 -0.02489 0.00127 0.00000 -0.02140 -0.02148 -0.04637 D71 3.11330 0.00134 0.00000 -0.01555 -0.01561 3.09769 D72 1.54515 0.00390 0.00000 -0.04570 -0.04745 1.49770 D73 0.32990 0.01207 0.00000 -0.00851 -0.00914 0.32077 D74 -1.60406 0.00171 0.00000 -0.00299 -0.00434 -1.60840 D75 -2.81931 0.00987 0.00000 0.03420 0.03398 -2.78533 D76 0.03412 0.00080 0.00000 -0.00380 -0.00379 0.03033 D77 -3.11015 0.00085 0.00000 0.00083 0.00083 -3.10933 D78 -0.02129 -0.00075 0.00000 -0.01226 -0.01230 -0.03358 D79 3.08518 -0.00127 0.00000 -0.00593 -0.00593 3.07925 Item Value Threshold Converged? Maximum Force 0.012068 0.000450 NO RMS Force 0.003637 0.000300 NO Maximum Displacement 0.165510 0.001800 NO RMS Displacement 0.043479 0.001200 NO Predicted change in Energy=-1.362130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502201 0.580230 0.281380 2 6 0 0.305347 -0.046455 -0.353792 3 6 0 0.182730 2.623899 -0.372409 4 6 0 1.394345 2.098145 0.349365 5 1 0 1.585003 0.155020 1.316859 6 1 0 2.456149 0.360547 -0.279006 7 1 0 1.350137 2.425551 1.422807 8 1 0 2.319578 2.560054 -0.087872 9 6 0 -0.928319 0.516656 -0.109291 10 1 0 -1.845256 -0.071968 -0.281365 11 6 0 -1.019149 1.912103 -0.143972 12 1 0 -1.985465 2.389602 -0.365797 13 1 0 0.123894 3.731313 -0.381371 14 1 0 0.379216 -1.131950 -0.517961 15 6 0 0.740517 2.270136 -2.143353 16 6 0 0.884036 0.875415 -2.312351 17 6 0 -0.108027 0.435273 -3.314432 18 6 0 -0.363158 2.683859 -3.073605 19 1 0 1.518362 3.014118 -1.904288 20 1 0 1.554635 0.177052 -1.813182 21 8 0 -0.401488 -0.629818 -3.833046 22 8 0 -0.859518 3.757232 -3.372302 23 8 0 -0.862606 1.553573 -3.735807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492862 0.000000 3 C 2.518933 2.673232 0.000000 4 C 1.523259 2.505924 1.505121 0.000000 5 H 1.122442 2.114045 3.303840 2.179019 0.000000 6 H 1.127967 2.190249 3.209349 2.131085 1.829733 7 H 2.175130 3.218494 2.150577 1.123133 2.285103 8 H 2.173513 3.304804 2.156655 1.122762 2.880461 9 C 2.462538 1.377972 2.396692 2.847146 2.912297 10 H 3.456517 2.151974 3.374717 3.949965 3.791111 11 C 2.883057 2.373660 1.415397 2.470415 3.464531 12 H 3.982020 3.344001 2.180827 3.466919 4.535739 13 H 3.502612 3.782223 1.109012 2.194370 4.220035 14 H 2.198090 1.100321 3.763799 3.495175 2.544952 15 C 3.052094 2.959475 1.890111 2.582773 4.142456 16 C 2.682667 2.240687 2.704145 2.973250 3.765832 17 C 3.942551 3.027924 3.678331 4.294843 4.939003 18 C 4.377298 3.911379 2.756455 3.892120 5.428308 19 H 3.271271 3.639031 2.069502 2.435845 4.307512 20 H 2.133657 1.934035 3.153570 2.897050 3.130265 21 O 4.692201 3.597935 4.785811 5.306540 5.575271 22 O 5.387063 4.993630 3.371955 4.656530 6.398425 23 O 4.762090 3.919468 3.681136 4.698831 5.785860 6 7 8 9 10 6 H 0.000000 7 H 2.895457 0.000000 8 H 2.212016 1.800017 0.000000 9 C 3.392314 3.344034 3.837287 0.000000 10 H 4.323096 4.399129 4.930601 1.103115 0.000000 11 C 3.808314 2.886511 3.401483 1.398830 2.153571 12 H 4.883906 3.785054 4.317371 2.165937 2.467006 13 H 4.100238 2.542389 2.505797 3.393405 4.283982 14 H 2.568715 4.167143 4.192955 2.143492 2.475442 15 C 3.172651 3.621228 2.608158 3.161821 3.954577 16 C 2.621282 4.070820 3.138008 2.875206 3.531497 17 C 3.974216 5.341243 4.562746 3.309445 3.531962 18 C 4.599570 4.818695 4.015843 3.715283 4.193781 19 H 3.249988 3.382938 2.036537 3.930086 4.844764 20 H 1.788880 3.945781 3.039824 3.030451 3.737343 21 O 4.666703 6.326726 5.621905 3.931705 3.874287 22 O 5.665650 5.445091 4.725184 4.599272 5.018799 23 O 4.938311 5.680482 4.944363 3.772417 3.942227 11 12 13 14 15 11 C 0.000000 12 H 1.100445 0.000000 13 H 2.161581 2.499965 0.000000 14 H 3.370689 4.244549 4.871875 0.000000 15 C 2.687404 3.256526 2.370622 3.787694 0.000000 16 C 3.065730 3.783632 3.530248 2.739378 1.412234 17 C 3.614275 4.004825 4.418203 3.242506 2.336274 18 C 3.099787 3.170283 2.929591 4.652185 1.501543 19 H 3.279041 3.877342 2.185907 4.517680 1.102590 20 H 3.524347 4.418440 4.090217 2.184649 2.269978 21 O 4.522403 4.862890 5.586551 3.442590 3.545274 22 O 3.721840 3.489590 3.148561 5.795327 2.506368 23 O 3.613076 3.649209 4.119220 4.371348 2.370522 16 17 18 19 20 16 C 0.000000 17 C 1.477186 0.000000 18 C 2.324966 2.275792 0.000000 19 H 2.267804 3.359180 2.239752 0.000000 20 H 1.089305 2.254967 3.398628 2.838760 0.000000 21 O 2.496159 1.220450 3.399805 4.547989 2.925288 22 O 3.531054 3.406391 1.219723 2.891643 4.590934 23 O 2.353058 1.413344 1.401965 3.340159 3.381472 21 22 23 21 O 0.000000 22 O 4.434894 0.000000 23 O 2.233670 2.233441 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 -2.395244 0.671996 -0.663769 2 6 0 -1.480232 1.302128 0.333389 3 6 0 -1.137866 -1.344191 0.172301 4 6 0 -2.262312 -0.845133 -0.694850 5 1 0 -3.441665 0.959344 -0.376871 6 1 0 -2.197730 1.023610 -1.717176 7 1 0 -3.223212 -1.315163 -0.352552 8 1 0 -2.098593 -1.185908 -1.752046 9 6 0 -1.253968 0.635622 1.518032 10 1 0 -0.860542 1.183667 2.390800 11 6 0 -1.042987 -0.745598 1.451376 12 1 0 -0.472915 -1.248453 2.247074 13 1 0 -0.992153 -2.441970 0.112657 14 1 0 -1.465516 2.402299 0.322769 15 6 0 0.311647 -0.722881 -0.869527 16 6 0 0.275484 0.688123 -0.916065 17 6 0 1.489936 1.195543 -0.245460 18 6 0 1.585630 -1.076546 -0.157824 19 1 0 -0.083547 -1.442205 -1.605800 20 1 0 -0.484222 1.353936 -1.323648 21 8 0 1.958315 2.300009 -0.021238 22 8 0 2.140834 -2.129203 0.109357 23 8 0 2.248297 0.098753 0.223028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631223 0.8129109 0.6277553 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6779378790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.015379 0.001106 -0.013534 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.202409244627E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005401567 0.008147467 0.006387094 2 6 0.014584163 -0.013228272 0.022059699 3 6 -0.000291263 0.003740164 0.009303185 4 6 0.001133038 0.001576306 0.004858814 5 1 0.002625171 -0.000276043 0.000562367 6 1 -0.000650898 -0.006885159 0.006952531 7 1 -0.001217713 0.000116783 -0.000064422 8 1 0.001074413 0.000180123 0.001903279 9 6 -0.025581637 0.020876988 -0.023611300 10 1 -0.000824175 -0.001871760 0.008485252 11 6 -0.000980214 -0.011187645 -0.017789674 12 1 -0.001410591 0.002039674 0.009830625 13 1 -0.001654845 0.000529095 -0.002031682 14 1 0.000582137 -0.002223676 -0.006303166 15 6 -0.010254205 0.013103815 0.021525619 16 6 -0.013362643 -0.014833439 0.011161301 17 6 0.001281897 0.000415512 0.002069494 18 6 0.001632502 -0.000239138 -0.003967282 19 1 0.010294503 -0.002639905 -0.018224731 20 1 0.018955232 0.001587037 -0.033207020 21 8 -0.000305321 -0.000781307 -0.000254017 22 8 -0.001350536 0.000836231 0.001083861 23 8 0.000319418 0.001017147 -0.000729827 ------------------------------------------------------------------- Cartesian Forces: Max 0.033207020 RMS 0.009907987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023324282 RMS 0.003781890 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21970 -0.00499 0.00485 0.00627 0.00821 Eigenvalues --- 0.00901 0.01205 0.01357 0.01561 0.01672 Eigenvalues --- 0.02087 0.02250 0.02670 0.02783 0.02986 Eigenvalues --- 0.03463 0.03520 0.03730 0.04038 0.04295 Eigenvalues --- 0.04457 0.04711 0.04754 0.05118 0.05163 Eigenvalues --- 0.05923 0.06078 0.06863 0.07100 0.07401 Eigenvalues --- 0.08279 0.08901 0.09115 0.12076 0.12556 Eigenvalues --- 0.12960 0.16648 0.16808 0.22119 0.22928 Eigenvalues --- 0.25580 0.25811 0.27409 0.28514 0.29924 Eigenvalues --- 0.31646 0.31923 0.32047 0.32451 0.32817 Eigenvalues --- 0.33749 0.33879 0.35243 0.36654 0.37250 Eigenvalues --- 0.39661 0.40261 0.40629 0.46276 0.51441 Eigenvalues --- 0.70668 1.19056 1.20194 Eigenvectors required to have negative eigenvalues: A44 R7 D66 R16 D73 1 -0.35135 -0.30952 -0.28441 -0.27825 0.25947 A46 R11 D53 D72 R18 1 -0.25402 -0.23632 -0.19999 0.19694 0.19288 RFO step: Lambda0=3.156188202D-03 Lambda=-2.29626050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03216979 RMS(Int)= 0.00222406 Iteration 2 RMS(Cart)= 0.00270475 RMS(Int)= 0.00125810 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00125809 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82110 0.00780 0.00000 -0.01871 -0.02130 2.79980 R2 2.87854 0.00324 0.00000 -0.00118 -0.00141 2.87713 R3 2.12111 0.00082 0.00000 0.00350 0.00350 2.12461 R4 2.13155 0.00577 0.00000 0.00638 0.00599 2.13754 R5 2.60399 0.02332 0.00000 0.04371 0.04379 2.64778 R6 2.07931 0.00317 0.00000 -0.00303 -0.00303 2.07627 R7 3.65480 0.00426 0.00000 0.14878 0.14847 3.80327 R8 2.84427 0.00609 0.00000 -0.00335 -0.00286 2.84141 R9 2.67471 0.00417 0.00000 -0.02382 -0.02335 2.65137 R10 2.09573 0.00063 0.00000 0.00303 0.00303 2.09876 R11 3.91079 0.00346 0.00000 0.10221 0.10236 4.01315 R12 2.12241 0.00002 0.00000 0.00071 0.00071 2.12313 R13 2.12171 0.00022 0.00000 0.00011 0.00011 2.12182 R14 3.38049 0.01100 0.00000 0.11374 0.11572 3.49621 R15 2.08458 0.00036 0.00000 -0.00187 -0.00187 2.08271 R16 2.64341 -0.00729 0.00000 0.02039 0.02099 2.66440 R17 2.07954 0.00014 0.00000 0.00032 0.00032 2.07985 R18 2.66873 0.01154 0.00000 -0.01467 -0.01479 2.65394 R19 2.83751 0.00068 0.00000 0.00434 0.00473 2.84223 R20 2.08359 0.00079 0.00000 0.00445 0.00437 2.08796 R21 2.79148 -0.00140 0.00000 -0.00514 -0.00536 2.78611 R22 2.05849 0.00085 0.00000 -0.00294 -0.00340 2.05509 R23 2.30632 0.00086 0.00000 0.00070 0.00070 2.30701 R24 2.67083 0.00225 0.00000 0.00627 0.00589 2.67672 R25 2.30494 0.00102 0.00000 0.00016 0.00016 2.30511 R26 2.64933 0.00045 0.00000 -0.00432 -0.00435 2.64498 A1 1.96117 -0.00126 0.00000 0.00705 0.00598 1.96715 A2 1.86777 0.00183 0.00000 0.00333 0.00395 1.87172 A3 1.96589 -0.00253 0.00000 -0.00943 -0.01065 1.95524 A4 1.91936 -0.00104 0.00000 -0.00970 -0.00955 1.90981 A5 1.85056 0.00243 0.00000 0.01660 0.01774 1.86831 A6 1.89880 0.00054 0.00000 -0.00885 -0.00849 1.89031 A7 2.06090 0.00018 0.00000 0.03700 0.03712 2.09802 A8 2.00842 0.00087 0.00000 0.01641 0.01464 2.02306 A9 1.32294 0.00249 0.00000 0.01924 0.01927 1.34221 A10 2.08257 0.00150 0.00000 0.01249 0.00575 2.08832 A11 2.29825 -0.00510 0.00000 -0.10694 -0.10628 2.19196 A12 1.52884 -0.00138 0.00000 -0.01852 -0.02026 1.50859 A13 2.01584 0.00301 0.00000 0.04077 0.04145 2.05729 A14 1.97729 -0.00052 0.00000 -0.01007 -0.01032 1.96697 A15 1.47193 0.00136 0.00000 -0.00263 -0.00171 1.47023 A16 2.04702 -0.00121 0.00000 -0.01518 -0.01541 2.03160 A17 2.43769 -0.00467 0.00000 -0.04431 -0.04569 2.39199 A18 1.41008 0.00139 0.00000 0.02070 0.02076 1.43084 A19 1.96457 0.00117 0.00000 0.00209 0.00106 1.96563 A20 1.91339 0.00007 0.00000 0.00082 0.00088 1.91427 A21 1.91159 -0.00074 0.00000 0.00151 0.00205 1.91364 A22 1.90161 -0.00041 0.00000 -0.00594 -0.00543 1.89619 A23 1.91019 -0.00006 0.00000 0.00155 0.00166 1.91185 A24 1.85950 -0.00010 0.00000 -0.00019 -0.00035 1.85915 A25 1.59064 0.00031 0.00000 0.02689 0.02602 1.61666 A26 2.09260 0.00201 0.00000 -0.00196 -0.00177 2.09083 A27 2.05037 -0.00097 0.00000 0.00096 -0.00087 2.04950 A28 2.06516 0.00130 0.00000 0.02188 0.02187 2.08703 A29 2.03817 0.00235 0.00000 -0.00502 -0.00639 2.03178 A30 2.08852 0.00028 0.00000 0.01753 0.01747 2.10599 A31 2.08850 -0.00047 0.00000 0.00681 0.00658 2.09507 A32 1.84697 -0.00023 0.00000 0.00445 0.00321 1.85018 A33 2.24036 -0.00485 0.00000 -0.09006 -0.09003 2.15033 A34 2.05664 0.00166 0.00000 0.02615 0.02141 2.07804 A35 1.88304 -0.00198 0.00000 0.00048 0.00126 1.88430 A36 2.26645 0.00150 0.00000 0.01425 0.01131 2.27776 A37 2.13327 0.00053 0.00000 -0.01641 -0.01596 2.11731 A38 2.35998 -0.00039 0.00000 0.00472 0.00488 2.36487 A39 1.90186 0.00078 0.00000 0.00050 0.00017 1.90203 A40 2.02134 -0.00039 0.00000 -0.00522 -0.00506 2.01628 A41 2.33686 0.00011 0.00000 -0.00101 -0.00130 2.33556 A42 1.90958 -0.00068 0.00000 -0.00370 -0.00312 1.90646 A43 2.03626 0.00055 0.00000 0.00487 0.00455 2.04081 A44 1.13510 -0.00815 0.00000 -0.04378 -0.04675 1.08835 A45 1.25586 -0.00025 0.00000 -0.06330 -0.06211 1.19375 A46 1.59301 -0.00818 0.00000 0.05599 0.05341 1.64642 A47 2.26202 -0.00442 0.00000 -0.00555 -0.00586 2.25616 A48 1.88272 0.00207 0.00000 -0.00186 -0.00209 1.88063 D1 -0.63336 0.00515 0.00000 0.08775 0.08828 -0.54509 D2 3.03896 -0.00004 0.00000 -0.03739 -0.03798 3.00098 D3 1.63510 0.00057 0.00000 -0.02046 -0.01987 1.61524 D4 1.47514 0.00431 0.00000 0.08219 0.08268 1.55781 D5 -1.13573 -0.00087 0.00000 -0.04295 -0.04358 -1.17930 D6 -2.53958 -0.00027 0.00000 -0.02601 -0.02546 -2.56505 D7 -2.72214 0.00469 0.00000 0.06791 0.06860 -2.65353 D8 0.95019 -0.00049 0.00000 -0.05723 -0.05765 0.89254 D9 -0.45367 0.00011 0.00000 -0.04030 -0.03954 -0.49321 D10 -0.11049 -0.00004 0.00000 -0.02792 -0.02768 -0.13817 D11 2.00905 0.00028 0.00000 -0.03350 -0.03326 1.97579 D12 -2.23970 -0.00023 0.00000 -0.03239 -0.03199 -2.27169 D13 -2.18904 -0.00083 0.00000 -0.03012 -0.03004 -2.21909 D14 -0.06950 -0.00052 0.00000 -0.03571 -0.03563 -0.10512 D15 1.96493 -0.00102 0.00000 -0.03459 -0.03435 1.93058 D16 2.04419 -0.00230 0.00000 -0.02397 -0.02492 2.01926 D17 -2.11945 -0.00199 0.00000 -0.02956 -0.03050 -2.14996 D18 -0.08502 -0.00249 0.00000 -0.02844 -0.02923 -0.11425 D19 0.47736 -0.00087 0.00000 0.04920 0.04874 0.52610 D20 -1.67435 0.00059 0.00000 0.03482 0.03570 -1.63865 D21 2.54519 0.00022 0.00000 0.04172 0.04173 2.58692 D22 -2.80579 0.00200 0.00000 -0.02283 -0.02499 -2.83078 D23 0.74884 -0.00441 0.00000 -0.08261 -0.08404 0.66480 D24 -0.21789 0.00720 0.00000 0.10939 0.10920 -0.10869 D25 -2.94645 0.00078 0.00000 0.04961 0.05015 -2.89630 D26 1.80370 0.00135 0.00000 -0.01926 -0.01645 1.78725 D27 -0.92486 -0.00506 0.00000 -0.07903 -0.07551 -1.00036 D28 0.27158 0.00010 0.00000 0.02132 0.02120 0.29277 D29 -2.02455 0.00142 0.00000 0.03420 0.03535 -1.98920 D30 2.28113 0.00180 0.00000 0.07298 0.07030 2.35143 D31 -0.01500 0.00312 0.00000 0.08586 0.08446 0.06945 D32 -1.76392 -0.00080 0.00000 0.00186 0.00336 -1.76057 D33 2.22313 0.00052 0.00000 0.01474 0.01751 2.24065 D34 0.76899 -0.00090 0.00000 -0.01719 -0.01800 0.75099 D35 -1.35725 -0.00147 0.00000 -0.01545 -0.01602 -1.37327 D36 2.89899 -0.00109 0.00000 -0.01275 -0.01347 2.88551 D37 -3.08275 0.00013 0.00000 -0.00503 -0.00529 -3.08803 D38 1.07420 -0.00045 0.00000 -0.00329 -0.00330 1.07090 D39 -0.95275 -0.00007 0.00000 -0.00059 -0.00076 -0.95350 D40 -1.73149 0.00240 0.00000 0.01864 0.01882 -1.71267 D41 2.42546 0.00183 0.00000 0.02039 0.02081 2.44627 D42 0.39852 0.00221 0.00000 0.02309 0.02335 0.42186 D43 -0.71853 0.00176 0.00000 0.03612 0.03574 -0.68278 D44 2.81188 -0.00402 0.00000 -0.01798 -0.01767 2.79421 D45 -3.12080 0.00031 0.00000 0.02004 0.01924 -3.10156 D46 0.40961 -0.00547 0.00000 -0.03407 -0.03418 0.37543 D47 1.25597 0.00397 0.00000 0.04651 0.04517 1.30115 D48 -1.49680 -0.00181 0.00000 -0.00760 -0.00824 -1.50504 D49 2.02340 0.00174 0.00000 0.06726 0.06702 2.09042 D50 -0.13168 -0.00206 0.00000 0.03154 0.03102 -0.10065 D51 -2.25709 0.00064 0.00000 0.05367 0.05308 -2.20401 D52 -0.35144 -0.00039 0.00000 -0.02652 -0.02604 -0.37748 D53 0.97779 -0.00973 0.00000 -0.00385 -0.00505 0.97274 D54 -0.04547 0.00100 0.00000 0.01713 0.01794 -0.02753 D55 2.70731 0.00696 0.00000 0.07374 0.07357 2.78088 D56 -2.78066 -0.00549 0.00000 -0.03601 -0.03528 -2.81594 D57 -0.02788 0.00047 0.00000 0.02060 0.02036 -0.00753 D58 -0.00500 -0.00064 0.00000 -0.02773 -0.02743 -0.03243 D59 -3.11504 -0.00255 0.00000 0.03411 0.03595 -3.07909 D60 -2.57923 0.00475 0.00000 0.06607 0.06234 -2.51689 D61 0.59391 0.00284 0.00000 0.12791 0.12571 0.71963 D62 -3.08197 0.00163 0.00000 0.01710 0.01779 -3.06418 D63 0.02396 0.00101 0.00000 0.02298 0.02284 0.04680 D64 -0.43707 -0.00552 0.00000 -0.10880 -0.11007 -0.54714 D65 2.66886 -0.00613 0.00000 -0.10292 -0.10502 2.56384 D66 -1.90011 -0.00820 0.00000 -0.06620 -0.06272 -1.96284 D67 1.86600 -0.00143 0.00000 0.04893 0.04932 1.91531 D68 3.12385 -0.00037 0.00000 0.02096 0.02110 -3.13823 D69 -0.01527 0.00008 0.00000 0.02406 0.02367 0.00840 D70 -0.04637 0.00139 0.00000 -0.03452 -0.03473 -0.08110 D71 3.09769 0.00184 0.00000 -0.03141 -0.03215 3.06554 D72 1.49770 0.00345 0.00000 -0.08958 -0.09150 1.40620 D73 0.32077 0.00962 0.00000 -0.05639 -0.05743 0.26333 D74 -1.60840 0.00134 0.00000 -0.02038 -0.02126 -1.62966 D75 -2.78533 0.00751 0.00000 0.01281 0.01280 -2.77253 D76 0.03033 0.00063 0.00000 -0.00922 -0.00889 0.02145 D77 -3.10933 0.00098 0.00000 -0.00681 -0.00690 -3.11623 D78 -0.03358 -0.00101 0.00000 -0.00807 -0.00813 -0.04172 D79 3.07925 -0.00151 0.00000 -0.00343 -0.00415 3.07510 Item Value Threshold Converged? Maximum Force 0.023324 0.000450 NO RMS Force 0.003782 0.000300 NO Maximum Displacement 0.155565 0.001800 NO RMS Displacement 0.032425 0.001200 NO Predicted change in Energy=-1.044061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515404 0.580139 0.317958 2 6 0 0.320303 -0.067484 -0.271471 3 6 0 0.186493 2.607292 -0.363728 4 6 0 1.398133 2.097364 0.366163 5 1 0 1.629811 0.180598 1.362619 6 1 0 2.457275 0.338562 -0.259965 7 1 0 1.343624 2.438864 1.435126 8 1 0 2.322586 2.561462 -0.070556 9 6 0 -0.944739 0.515236 -0.118786 10 1 0 -1.850362 -0.089387 -0.288943 11 6 0 -1.024253 1.921401 -0.184354 12 1 0 -1.984539 2.408950 -0.411274 13 1 0 0.128713 3.716338 -0.375877 14 1 0 0.402478 -1.146972 -0.458898 15 6 0 0.714127 2.266030 -2.140995 16 6 0 0.885289 0.888256 -2.352649 17 6 0 -0.110091 0.454334 -3.349961 18 6 0 -0.388532 2.694505 -3.069812 19 1 0 1.554217 2.957837 -1.950048 20 1 0 1.537091 0.172985 -1.856453 21 8 0 -0.402870 -0.603346 -3.884744 22 8 0 -0.888457 3.772139 -3.346787 23 8 0 -0.878537 1.574484 -3.751356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481590 0.000000 3 C 2.517945 2.679710 0.000000 4 C 1.522514 2.500972 1.503608 0.000000 5 H 1.124295 2.108698 3.309424 2.172692 0.000000 6 H 1.131140 2.175237 3.211597 2.146440 1.828231 7 H 2.175415 3.200225 2.145506 1.123510 2.277482 8 H 2.174426 3.310719 2.156604 1.122820 2.863991 9 C 2.499452 1.401144 2.390896 2.868336 2.989122 10 H 3.484964 2.170846 3.380303 3.970360 3.861626 11 C 2.915674 2.402308 1.403042 2.490379 3.530946 12 H 4.015710 3.385937 2.180592 3.484819 4.601715 13 H 3.498580 3.790108 1.110616 2.187036 4.216292 14 H 2.196593 1.098715 3.761676 3.492531 2.566459 15 C 3.087187 3.015875 1.885082 2.604257 4.178853 16 C 2.761181 2.358803 2.720148 3.019419 3.854647 17 C 4.013938 3.151926 3.693343 4.334036 5.030965 18 C 4.424082 3.995215 2.767879 3.918504 5.480865 19 H 3.286154 3.673246 2.123667 2.475805 4.323487 20 H 2.212309 2.012602 3.158828 2.943224 3.220416 21 O 4.768975 3.723691 4.801365 5.348613 5.681653 22 O 5.421971 5.065706 3.378021 4.671120 6.435786 23 O 4.824831 4.030245 3.698244 4.733983 5.864083 6 7 8 9 10 6 H 0.000000 7 H 2.919730 0.000000 8 H 2.235017 1.800132 0.000000 9 C 3.409522 3.369212 3.855487 0.000000 10 H 4.328939 4.423348 4.948554 1.102123 0.000000 11 C 3.825198 2.915017 3.409393 1.409937 2.176388 12 H 4.902970 3.806147 4.323272 2.180112 2.504926 13 H 4.104267 2.527386 2.498007 3.386067 4.290435 14 H 2.543339 4.163088 4.194056 2.166472 2.494526 15 C 3.208110 3.635214 2.638397 3.147450 3.943943 16 C 2.674440 4.118458 3.173860 2.911750 3.563489 17 C 4.019061 5.380400 4.594824 3.337789 3.562865 18 C 4.641587 4.833237 4.045170 3.710409 4.197646 19 H 3.245382 3.431194 2.068815 3.945200 4.861687 20 H 1.850116 4.000766 3.084032 3.048951 3.741759 21 O 4.712393 6.372307 5.656161 3.965764 3.910137 22 O 5.701916 5.443023 4.744494 4.585911 5.018670 23 O 4.984472 5.708305 4.976907 3.784435 3.962475 11 12 13 14 15 11 C 0.000000 12 H 1.100612 0.000000 13 H 2.141917 2.485227 0.000000 14 H 3.394974 4.283071 4.871716 0.000000 15 C 2.639920 3.208607 2.358335 3.817742 0.000000 16 C 3.068427 3.783828 3.532432 2.821622 1.404405 17 C 3.606806 3.996243 4.420732 3.344422 2.328772 18 C 3.054129 3.113937 2.927280 4.711636 1.504044 19 H 3.292474 3.897679 2.255083 4.516580 1.104903 20 H 3.523260 4.414743 4.090352 2.232217 2.266951 21 O 4.522539 4.862160 5.590563 3.560974 3.538596 22 O 3.666695 3.417150 3.140709 5.848424 2.508102 23 O 3.586794 3.616036 4.122614 4.459552 2.368138 16 17 18 19 20 16 C 0.000000 17 C 1.474348 0.000000 18 C 2.323678 2.274726 0.000000 19 H 2.211949 3.316204 2.257762 0.000000 20 H 1.087505 2.241190 3.396811 2.786477 0.000000 21 O 2.496307 1.220819 3.397079 4.500585 2.912061 22 O 3.528635 3.407887 1.219809 2.929270 4.588931 23 O 2.353375 1.416461 1.399662 3.328163 3.374924 21 22 23 21 O 0.000000 22 O 4.435094 0.000000 23 O 2.233158 2.234606 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 -2.444319 0.666674 -0.651781 2 6 0 -1.575223 1.304287 0.364698 3 6 0 -1.144502 -1.332415 0.157025 4 6 0 -2.280960 -0.846310 -0.699131 5 1 0 -3.507356 0.919869 -0.387426 6 1 0 -2.234888 1.055548 -1.693123 7 1 0 -3.228640 -1.340223 -0.352391 8 1 0 -2.119154 -1.175458 -1.760358 9 6 0 -1.241982 0.616249 1.538904 10 1 0 -0.855834 1.172268 2.408621 11 6 0 -0.996541 -0.768118 1.433037 12 1 0 -0.416583 -1.285994 2.212010 13 1 0 -0.989677 -2.429573 0.081248 14 1 0 -1.547249 2.402569 0.351690 15 6 0 0.314552 -0.703391 -0.857383 16 6 0 0.302832 0.699195 -0.927866 17 6 0 1.514048 1.198571 -0.251638 18 6 0 1.593233 -1.072802 -0.156913 19 1 0 -0.060022 -1.353158 -1.668744 20 1 0 -0.455317 1.381151 -1.305772 21 8 0 1.992501 2.298040 -0.022182 22 8 0 2.136897 -2.132878 0.105010 23 8 0 2.266588 0.095009 0.219739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636836 0.7977908 0.6192511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.2951241450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003822 -0.001606 -0.000810 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.271789967402E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9994 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 0.006320714 0.008019954 0.004387151 2 6 -0.021393463 0.002227670 0.016110333 3 6 0.002609262 0.013577818 0.007138223 4 6 -0.000545626 0.000170316 0.002226940 5 1 0.002235362 -0.000757138 0.000026019 6 1 -0.002521203 -0.004686845 0.006739068 7 1 -0.001112494 -0.000063580 -0.000069307 8 1 0.000584538 0.000082726 0.001345482 9 6 0.009680652 0.008658496 -0.022476622 10 1 0.000193501 0.000078355 0.006440506 11 6 -0.002317982 -0.025279252 -0.009845745 12 1 -0.000543323 0.000998883 0.007382658 13 1 -0.000350287 0.001010764 -0.002490094 14 1 -0.000334373 -0.002150380 -0.003588270 15 6 0.003497660 0.013073167 0.012733488 16 6 -0.015979788 -0.019311966 0.011752969 17 6 -0.000497231 -0.000914341 0.001567440 18 6 0.001543842 0.000582954 -0.001594805 19 1 0.003519470 0.001328918 -0.012285805 20 1 0.015971969 0.002462465 -0.025409278 21 8 -0.000014576 -0.000479153 -0.000264151 22 8 -0.001178661 0.000641235 0.001008779 23 8 0.000632036 0.000728934 -0.000834981 ------------------------------------------------------------------- Cartesian Forces: Max 0.025409278 RMS 0.008436035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014172914 RMS 0.003155550 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21603 -0.00071 0.00524 0.00585 0.00795 Eigenvalues --- 0.00900 0.01155 0.01353 0.01555 0.01666 Eigenvalues --- 0.02084 0.02220 0.02641 0.02772 0.02896 Eigenvalues --- 0.03489 0.03522 0.03675 0.04045 0.04298 Eigenvalues --- 0.04457 0.04710 0.04768 0.05102 0.05129 Eigenvalues --- 0.05681 0.06035 0.06854 0.06950 0.07406 Eigenvalues --- 0.08310 0.08732 0.09081 0.11997 0.12523 Eigenvalues --- 0.12972 0.16507 0.16773 0.22038 0.22746 Eigenvalues --- 0.25675 0.26020 0.27796 0.28983 0.30034 Eigenvalues --- 0.31638 0.31902 0.32043 0.32445 0.32915 Eigenvalues --- 0.33848 0.33948 0.35176 0.36639 0.37290 Eigenvalues --- 0.39688 0.40180 0.41199 0.46628 0.51529 Eigenvalues --- 0.70590 1.19056 1.20191 Eigenvectors required to have negative eigenvalues: A44 R7 D66 R16 D73 1 0.36917 0.29451 0.27954 0.27485 -0.25543 A46 R11 D53 R18 D60 1 0.24599 0.23374 0.19733 -0.19066 -0.18784 RFO step: Lambda0=2.124010585D-03 Lambda=-1.59639948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02883496 RMS(Int)= 0.00197667 Iteration 2 RMS(Cart)= 0.00252319 RMS(Int)= 0.00146537 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00146536 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79980 0.00896 0.00000 -0.02950 -0.03334 2.76646 R2 2.87713 0.00240 0.00000 -0.00031 -0.00038 2.87676 R3 2.12461 0.00052 0.00000 0.00249 0.00249 2.12710 R4 2.13754 0.00238 0.00000 -0.03850 -0.04123 2.09631 R5 2.64778 -0.01280 0.00000 -0.03206 -0.03278 2.61500 R6 2.07627 0.00270 0.00000 0.00247 0.00247 2.07874 R7 3.80327 0.00258 0.00000 0.14601 0.14849 3.95176 R8 2.84141 0.00115 0.00000 -0.01246 -0.01228 2.82912 R9 2.65137 0.00820 0.00000 -0.00755 -0.00749 2.64388 R10 2.09876 0.00105 0.00000 -0.00269 -0.00269 2.09607 R11 4.01315 0.00273 0.00000 0.08461 0.08422 4.09737 R12 2.12313 -0.00003 0.00000 0.00183 0.00183 2.12495 R13 2.12182 -0.00001 0.00000 0.00051 0.00051 2.12234 R14 3.49621 0.00847 0.00000 0.11810 0.12014 3.61635 R15 2.08271 -0.00120 0.00000 0.00020 0.00020 2.08291 R16 2.66440 -0.01290 0.00000 0.00039 -0.00034 2.66405 R17 2.07985 -0.00061 0.00000 -0.00017 -0.00017 2.07968 R18 2.65394 0.01417 0.00000 -0.00364 -0.00282 2.65113 R19 2.84223 0.00001 0.00000 -0.00271 -0.00273 2.83950 R20 2.08796 -0.00021 0.00000 0.00252 0.00271 2.09067 R21 2.78611 -0.00065 0.00000 0.00874 0.00887 2.79498 R22 2.05509 -0.00155 0.00000 0.00414 0.00505 2.06013 R23 2.30701 0.00053 0.00000 0.00026 0.00026 2.30727 R24 2.67672 0.00172 0.00000 0.00001 -0.00004 2.67669 R25 2.30511 0.00082 0.00000 0.00057 0.00057 2.30568 R26 2.64498 0.00122 0.00000 0.00132 0.00115 2.64613 A1 1.96715 -0.00073 0.00000 0.01671 0.01732 1.98447 A2 1.87172 0.00053 0.00000 -0.00426 -0.00407 1.86765 A3 1.95524 -0.00140 0.00000 -0.00960 -0.01244 1.94280 A4 1.90981 -0.00080 0.00000 -0.00770 -0.00789 1.90192 A5 1.86831 0.00223 0.00000 0.00888 0.01099 1.87930 A6 1.89031 0.00016 0.00000 -0.00500 -0.00504 1.88527 A7 2.09802 0.00087 0.00000 0.00855 0.00877 2.10680 A8 2.02306 0.00060 0.00000 0.01177 0.01179 2.03485 A9 1.34221 0.00099 0.00000 0.03859 0.03860 1.38082 A10 2.08832 -0.00053 0.00000 -0.00720 -0.00824 2.08008 A11 2.19196 -0.00187 0.00000 -0.01528 -0.01562 2.17634 A12 1.50859 -0.00096 0.00000 -0.04625 -0.04676 1.46183 A13 2.05729 -0.00281 0.00000 0.00416 0.00347 2.06076 A14 1.96697 0.00142 0.00000 0.01777 0.01733 1.98429 A15 1.47023 0.00392 0.00000 -0.00419 -0.00500 1.46523 A16 2.03160 0.00236 0.00000 0.01946 0.01887 2.05047 A17 2.39199 -0.00381 0.00000 -0.05539 -0.05606 2.33593 A18 1.43084 -0.00047 0.00000 0.01128 0.01200 1.44284 A19 1.96563 -0.00137 0.00000 -0.00244 -0.00339 1.96224 A20 1.91427 -0.00115 0.00000 -0.00406 -0.00377 1.91050 A21 1.91364 0.00197 0.00000 0.00839 0.00866 1.92230 A22 1.89619 0.00144 0.00000 -0.00040 -0.00006 1.89612 A23 1.91185 -0.00053 0.00000 0.00244 0.00265 1.91450 A24 1.85915 -0.00032 0.00000 -0.00414 -0.00427 1.85488 A25 1.61666 -0.00002 0.00000 0.06293 0.06439 1.68105 A26 2.09083 -0.00056 0.00000 0.00608 0.00615 2.09698 A27 2.04950 0.00375 0.00000 0.00966 0.00885 2.05835 A28 2.08703 -0.00155 0.00000 -0.00133 -0.00149 2.08554 A29 2.03178 0.00312 0.00000 0.00691 0.00703 2.03881 A30 2.10599 -0.00021 0.00000 -0.00128 -0.00166 2.10433 A31 2.09507 -0.00178 0.00000 0.00275 0.00257 2.09765 A32 1.85018 -0.00191 0.00000 0.00843 0.00857 1.85875 A33 2.15033 0.00274 0.00000 0.02627 0.02425 2.17458 A34 2.07804 -0.00262 0.00000 -0.00200 -0.00186 2.07618 A35 1.88430 -0.00085 0.00000 -0.00836 -0.00885 1.87545 A36 2.27776 0.00021 0.00000 0.04633 0.04516 2.32292 A37 2.11731 0.00082 0.00000 -0.03138 -0.03256 2.08474 A38 2.36487 0.00003 0.00000 -0.00455 -0.00473 2.36014 A39 1.90203 -0.00022 0.00000 0.00343 0.00371 1.90574 A40 2.01628 0.00019 0.00000 0.00106 0.00090 2.01717 A41 2.33556 -0.00041 0.00000 0.00149 0.00141 2.33697 A42 1.90646 0.00036 0.00000 -0.00223 -0.00222 1.90424 A43 2.04081 0.00005 0.00000 0.00119 0.00111 2.04192 A44 1.08835 -0.00803 0.00000 0.04822 0.04657 1.13493 A45 1.19375 0.00064 0.00000 -0.07257 -0.07290 1.12085 A46 1.64642 -0.00674 0.00000 -0.06832 -0.07238 1.57404 A47 2.25616 -0.00410 0.00000 -0.11492 -0.11772 2.13844 A48 1.88063 0.00264 0.00000 -0.00134 -0.00130 1.87933 D1 -0.54509 0.00305 0.00000 0.03981 0.03934 -0.50575 D2 3.00098 0.00073 0.00000 0.00732 0.00730 3.00829 D3 1.61524 0.00151 0.00000 0.04402 0.04416 1.65939 D4 1.55781 0.00196 0.00000 0.03753 0.03729 1.59510 D5 -1.17930 -0.00035 0.00000 0.00504 0.00525 -1.17405 D6 -2.56505 0.00043 0.00000 0.04174 0.04211 -2.52294 D7 -2.65353 0.00169 0.00000 0.02320 0.02165 -2.63189 D8 0.89254 -0.00063 0.00000 -0.00929 -0.01039 0.88215 D9 -0.49321 0.00015 0.00000 0.02741 0.02646 -0.46675 D10 -0.13817 -0.00159 0.00000 -0.00523 -0.00475 -0.14292 D11 1.97579 -0.00149 0.00000 -0.01022 -0.00971 1.96608 D12 -2.27169 -0.00140 0.00000 -0.01271 -0.01206 -2.28375 D13 -2.21909 -0.00125 0.00000 -0.00533 -0.00527 -2.22435 D14 -0.10512 -0.00115 0.00000 -0.01032 -0.01023 -0.11535 D15 1.93058 -0.00105 0.00000 -0.01281 -0.01258 1.91800 D16 2.01926 -0.00225 0.00000 -0.00028 -0.00118 2.01809 D17 -2.14996 -0.00215 0.00000 -0.00526 -0.00614 -2.15609 D18 -0.11425 -0.00205 0.00000 -0.00775 -0.00849 -0.12275 D19 0.52610 -0.00104 0.00000 -0.02004 -0.01880 0.50730 D20 -1.63865 -0.00078 0.00000 -0.04103 -0.04015 -1.67880 D21 2.58692 -0.00112 0.00000 -0.03412 -0.03409 2.55282 D22 -2.83078 0.00183 0.00000 -0.00199 -0.00161 -2.83239 D23 0.66480 -0.00285 0.00000 -0.04573 -0.04574 0.61906 D24 -0.10869 0.00451 0.00000 0.03624 0.03598 -0.07271 D25 -2.89630 -0.00017 0.00000 -0.00750 -0.00815 -2.90445 D26 1.78725 0.00101 0.00000 -0.05237 -0.05184 1.73541 D27 -1.00036 -0.00367 0.00000 -0.09610 -0.09597 -1.09633 D28 0.29277 -0.00038 0.00000 -0.02115 -0.01952 0.27325 D29 -1.98920 0.00121 0.00000 0.05677 0.05375 -1.93545 D30 2.35143 0.00115 0.00000 0.01413 0.01552 2.36695 D31 0.06945 0.00274 0.00000 0.09205 0.08879 0.15825 D32 -1.76057 -0.00111 0.00000 -0.03968 -0.03710 -1.79767 D33 2.24065 0.00049 0.00000 0.03824 0.03617 2.27682 D34 0.75099 -0.00392 0.00000 -0.03189 -0.03232 0.71866 D35 -1.37327 -0.00257 0.00000 -0.02489 -0.02531 -1.39858 D36 2.88551 -0.00271 0.00000 -0.02106 -0.02163 2.86388 D37 -3.08803 -0.00161 0.00000 0.03023 0.03031 -3.05772 D38 1.07090 -0.00026 0.00000 0.03723 0.03731 1.10821 D39 -0.95350 -0.00040 0.00000 0.04106 0.04100 -0.91250 D40 -1.71267 -0.00064 0.00000 0.03747 0.03801 -1.67466 D41 2.44627 0.00071 0.00000 0.04448 0.04501 2.49128 D42 0.42186 0.00057 0.00000 0.04830 0.04870 0.47056 D43 -0.68278 0.00090 0.00000 0.02660 0.02650 -0.65629 D44 2.79421 -0.00241 0.00000 -0.00098 -0.00078 2.79343 D45 -3.10156 -0.00102 0.00000 -0.03682 -0.03759 -3.13915 D46 0.37543 -0.00433 0.00000 -0.06440 -0.06487 0.31057 D47 1.30115 0.00004 0.00000 -0.03318 -0.03271 1.26844 D48 -1.50504 -0.00327 0.00000 -0.06076 -0.05999 -1.56503 D49 2.09042 -0.00080 0.00000 -0.01310 -0.01362 2.07680 D50 -0.10065 0.00125 0.00000 0.02110 0.01909 -0.08156 D51 -2.20401 -0.00005 0.00000 0.00399 0.00300 -2.20101 D52 -0.37748 -0.00041 0.00000 0.02015 0.01792 -0.35956 D53 0.97274 -0.00697 0.00000 -0.07638 -0.07008 0.90266 D54 -0.02753 0.00076 0.00000 0.00934 0.01002 -0.01751 D55 2.78088 0.00436 0.00000 0.03591 0.03633 2.81721 D56 -2.81594 -0.00411 0.00000 -0.03585 -0.03540 -2.85134 D57 -0.00753 -0.00051 0.00000 -0.00928 -0.00910 -0.01662 D58 -0.03243 0.00063 0.00000 -0.00488 -0.00510 -0.03753 D59 -3.07909 -0.00165 0.00000 -0.08415 -0.08673 3.11736 D60 -2.51689 0.00444 0.00000 -0.04811 -0.04877 -2.56566 D61 0.71963 0.00216 0.00000 -0.12738 -0.13040 0.58923 D62 -3.06418 -0.00056 0.00000 -0.01677 -0.01621 -3.08039 D63 0.04680 -0.00057 0.00000 0.00233 0.00248 0.04928 D64 -0.54714 -0.00178 0.00000 0.03681 0.03598 -0.51116 D65 2.56384 -0.00179 0.00000 0.05592 0.05467 2.61851 D66 -1.96284 -0.00432 0.00000 0.01962 0.01778 -1.94506 D67 1.91531 -0.00066 0.00000 -0.03439 -0.03612 1.87920 D68 -3.13823 -0.00089 0.00000 -0.00846 -0.00762 3.13733 D69 0.00840 -0.00052 0.00000 0.00593 0.00617 0.01457 D70 -0.08110 0.00110 0.00000 0.06699 0.06569 -0.01541 D71 3.06554 0.00147 0.00000 0.08138 0.07947 -3.13818 D72 1.40620 0.00506 0.00000 0.02692 0.03266 1.43886 D73 0.26333 0.00885 0.00000 0.14873 0.14428 0.40761 D74 -1.62966 0.00261 0.00000 -0.06317 -0.05851 -1.68816 D75 -2.77253 0.00640 0.00000 0.05863 0.05311 -2.71942 D76 0.02145 0.00018 0.00000 -0.00454 -0.00471 0.01674 D77 -3.11623 0.00047 0.00000 0.00666 0.00607 -3.11015 D78 -0.04172 0.00012 0.00000 0.00162 0.00164 -0.04008 D79 3.07510 0.00009 0.00000 0.01709 0.01677 3.09187 Item Value Threshold Converged? Maximum Force 0.014173 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.170834 0.001800 NO RMS Displacement 0.028953 0.001200 NO Predicted change in Energy=-6.495479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507326 0.597702 0.318115 2 6 0 0.332444 -0.053556 -0.263829 3 6 0 0.180118 2.630989 -0.315987 4 6 0 1.390455 2.113463 0.397163 5 1 0 1.630920 0.185469 1.358209 6 1 0 2.426017 0.360224 -0.256517 7 1 0 1.335007 2.429289 1.474951 8 1 0 2.313144 2.594980 -0.024882 9 6 0 -0.923287 0.515126 -0.142862 10 1 0 -1.825731 -0.094158 -0.313954 11 6 0 -1.017866 1.921214 -0.180055 12 1 0 -1.982693 2.405456 -0.393978 13 1 0 0.118786 3.738127 -0.344088 14 1 0 0.415782 -1.132057 -0.463666 15 6 0 0.732434 2.244678 -2.172161 16 6 0 0.883689 0.863867 -2.368769 17 6 0 -0.139113 0.440750 -3.349795 18 6 0 -0.371331 2.688049 -3.090269 19 1 0 1.562896 2.943146 -1.956633 20 1 0 1.561220 0.121289 -1.946855 21 8 0 -0.451963 -0.616437 -3.874403 22 8 0 -0.864485 3.771247 -3.358890 23 8 0 -0.890606 1.570731 -3.755635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463947 0.000000 3 C 2.509546 2.689369 0.000000 4 C 1.522313 2.500454 1.497108 0.000000 5 H 1.125614 2.091454 3.299746 2.167624 0.000000 6 H 1.109320 2.134083 3.194366 2.138582 1.808330 7 H 2.173171 3.192649 2.140540 1.124477 2.266257 8 H 2.180851 3.315873 2.153100 1.123092 2.860789 9 C 2.475317 1.383796 2.392562 2.863514 2.980916 10 H 3.462290 2.159140 3.383765 3.965241 3.850034 11 C 2.894210 2.393757 1.399080 2.483979 3.520672 12 H 3.994406 3.379873 2.175936 3.476966 4.588758 13 H 3.496974 3.798546 1.109191 2.192289 4.219685 14 H 2.189684 1.100021 3.773310 3.496343 2.555712 15 C 3.084552 3.013901 1.974758 2.655491 4.184630 16 C 2.771121 2.361421 2.798508 3.077122 3.861210 17 C 4.023550 3.160678 3.755403 4.379183 5.036217 18 C 4.417689 4.000057 2.829133 3.949205 5.482780 19 H 3.267824 3.655109 2.168233 2.501693 4.312492 20 H 2.315159 2.091181 3.296327 3.080964 3.306422 21 O 4.784365 3.737429 4.858768 5.393805 5.688733 22 O 5.405297 5.063710 3.413304 4.684116 6.429298 23 O 4.826209 4.040651 3.755233 4.769017 5.867575 6 7 8 9 10 6 H 0.000000 7 H 2.910208 0.000000 8 H 2.249563 1.798250 0.000000 9 C 3.354809 3.373608 3.848922 0.000000 10 H 4.276345 4.422469 4.944221 1.102227 0.000000 11 C 3.781913 2.921164 3.402009 1.409756 2.175385 12 H 4.861953 3.807965 4.315827 2.181456 2.505815 13 H 4.091603 2.549736 2.494772 3.393250 4.297495 14 H 2.512141 4.157691 4.205154 2.146912 2.474678 15 C 3.176332 3.701162 2.689268 3.138601 3.932849 16 C 2.663464 4.174736 3.245597 2.888155 3.532851 17 C 4.019296 5.422683 4.659326 3.302253 3.513849 18 C 4.612383 4.880552 4.075742 3.703168 4.190928 19 H 3.210430 3.477320 2.101370 3.919968 4.838016 20 H 1.913689 4.133617 3.221571 3.095524 3.766195 21 O 4.725011 6.409781 5.725193 3.927719 3.851859 22 O 5.664557 5.477649 4.753582 4.576966 5.013679 23 O 4.970829 5.748870 5.023108 3.763973 3.935922 11 12 13 14 15 11 C 0.000000 12 H 1.100520 0.000000 13 H 2.149432 2.488918 0.000000 14 H 3.385004 4.274522 4.880697 0.000000 15 C 2.671454 3.249569 2.439017 3.797573 0.000000 16 C 3.086156 3.806894 3.598025 2.798583 1.402916 17 C 3.607108 3.999464 4.469170 3.333372 2.323913 18 C 3.078212 3.153781 2.980670 4.702318 1.502597 19 H 3.295588 3.911802 2.306025 4.489109 1.106334 20 H 3.607353 4.493124 4.210819 2.254496 2.290509 21 O 4.517535 4.856782 5.634812 3.556961 3.533611 22 O 3.681187 3.450576 3.171270 5.836420 2.507766 23 O 3.594969 3.631825 4.165949 4.455196 2.365556 16 17 18 19 20 16 C 0.000000 17 C 1.479041 0.000000 18 C 2.328793 2.274122 0.000000 19 H 2.225889 3.331624 2.256421 0.000000 20 H 1.090175 2.227426 3.410338 2.821875 0.000000 21 O 2.498439 1.220956 3.397204 4.517536 2.883156 22 O 3.534022 3.408586 1.220113 2.923055 4.604355 23 O 2.360334 1.416441 1.400270 3.337604 3.374021 21 22 23 21 O 0.000000 22 O 4.437082 0.000000 23 O 2.233879 2.236148 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 -2.428980 0.685403 -0.652911 2 6 0 -1.560843 1.322899 0.338592 3 6 0 -1.210510 -1.339492 0.191455 4 6 0 -2.323262 -0.833107 -0.672656 5 1 0 -3.486656 0.975327 -0.399391 6 1 0 -2.208773 1.051712 -1.676589 7 1 0 -3.289989 -1.280717 -0.312750 8 1 0 -2.180526 -1.197142 -1.725481 9 6 0 -1.213575 0.661335 1.503337 10 1 0 -0.816642 1.225422 2.363079 11 6 0 -1.015983 -0.732934 1.437115 12 1 0 -0.455922 -1.250744 2.230430 13 1 0 -1.060309 -2.436592 0.127291 14 1 0 -1.500982 2.420840 0.307188 15 6 0 0.320829 -0.694262 -0.875481 16 6 0 0.327243 0.707198 -0.939042 17 6 0 1.542985 1.177451 -0.240187 18 6 0 1.584914 -1.095169 -0.168969 19 1 0 -0.086185 -1.356873 -1.662413 20 1 0 -0.359502 1.436398 -1.369311 21 8 0 2.039157 2.267406 -0.002400 22 8 0 2.099461 -2.168063 0.100872 23 8 0 2.274953 0.057711 0.225331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634827 0.7933770 0.6147117 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.6312631102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002843 0.000152 0.008413 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.336022550002E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 0.010114167 0.012918751 0.013081914 2 6 -0.025357368 -0.010255834 0.010531805 3 6 -0.010887196 0.010450446 0.021641897 4 6 0.000576000 0.001235699 -0.000157058 5 1 0.002268141 -0.000708758 0.001079733 6 1 0.009731910 -0.005973209 -0.001007083 7 1 -0.001312926 0.000184856 -0.000297202 8 1 0.000528512 -0.000701519 0.000942237 9 6 -0.000693172 0.004100030 -0.017128536 10 1 -0.000267673 0.000336759 0.004628193 11 6 0.004233080 -0.007974462 -0.010752136 12 1 -0.000632067 0.000169566 0.005601959 13 1 0.000391751 -0.000705711 -0.004419800 14 1 0.000975162 -0.002244524 -0.002797783 15 6 0.013433217 0.001712707 -0.004202635 16 6 -0.014719753 -0.005731324 0.007384305 17 6 -0.002152664 -0.001084223 0.000040283 18 6 0.000335255 -0.000189867 0.001985037 19 1 -0.000003149 -0.001586952 -0.008176555 20 1 0.012224876 0.006121789 -0.018340265 21 8 0.000151188 0.000633326 0.000521804 22 8 -0.000152556 -0.000269868 0.000508175 23 8 0.001215266 -0.000437680 -0.000668289 ------------------------------------------------------------------- Cartesian Forces: Max 0.025357368 RMS 0.007465070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018346353 RMS 0.002747331 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21832 -0.01031 0.00503 0.00604 0.00813 Eigenvalues --- 0.00901 0.01293 0.01350 0.01548 0.01718 Eigenvalues --- 0.02133 0.02244 0.02603 0.02765 0.03086 Eigenvalues --- 0.03468 0.03516 0.03655 0.04028 0.04283 Eigenvalues --- 0.04454 0.04669 0.04758 0.05057 0.05125 Eigenvalues --- 0.05649 0.05995 0.06826 0.06992 0.07410 Eigenvalues --- 0.08318 0.08750 0.09086 0.11986 0.12520 Eigenvalues --- 0.12906 0.16466 0.16768 0.22095 0.22822 Eigenvalues --- 0.25924 0.26083 0.27734 0.28996 0.30063 Eigenvalues --- 0.31644 0.31895 0.32039 0.32444 0.32917 Eigenvalues --- 0.33875 0.33943 0.35218 0.36644 0.37306 Eigenvalues --- 0.39697 0.40231 0.41321 0.46745 0.51574 Eigenvalues --- 0.70634 1.19056 1.20196 Eigenvectors required to have negative eigenvalues: A44 R7 D66 R16 R11 1 0.37587 0.31223 0.28887 0.27665 0.24908 A46 D73 D60 R18 D72 1 0.23168 -0.21654 -0.19495 -0.19423 -0.18583 RFO step: Lambda0=2.025595190D-05 Lambda=-2.35965295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04632015 RMS(Int)= 0.00200100 Iteration 2 RMS(Cart)= 0.00333570 RMS(Int)= 0.00105492 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00105490 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00105490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76646 0.01835 0.00000 0.05287 0.05152 2.81798 R2 2.87676 0.00231 0.00000 0.00396 0.00474 2.88149 R3 2.12710 0.00151 0.00000 -0.00069 -0.00069 2.12641 R4 2.09631 0.01101 0.00000 0.03668 0.03610 2.13242 R5 2.61500 -0.00138 0.00000 0.00584 0.00479 2.61979 R6 2.07874 0.00278 0.00000 0.00347 0.00347 2.08220 R7 3.95176 0.00840 0.00000 0.11717 0.11678 4.06853 R8 2.82912 0.00283 0.00000 -0.01129 -0.01033 2.81880 R9 2.64388 0.00094 0.00000 -0.02013 -0.01904 2.62484 R10 2.09607 -0.00061 0.00000 -0.01131 -0.01131 2.08476 R11 4.09737 0.00973 0.00000 0.16957 0.17091 4.26828 R12 2.12495 -0.00017 0.00000 0.00189 0.00189 2.12684 R13 2.12234 -0.00022 0.00000 -0.00102 -0.00102 2.12131 R14 3.61635 0.00884 0.00000 0.08044 0.08057 3.69691 R15 2.08291 -0.00069 0.00000 -0.00465 -0.00465 2.07826 R16 2.66405 -0.00272 0.00000 -0.00371 -0.00366 2.66039 R17 2.07968 -0.00046 0.00000 -0.00077 -0.00077 2.07891 R18 2.65113 0.00148 0.00000 -0.00852 -0.00926 2.64187 R19 2.83950 -0.00120 0.00000 -0.00750 -0.00757 2.83193 R20 2.09067 -0.00411 0.00000 -0.03297 -0.03390 2.05677 R21 2.79498 0.00020 0.00000 0.00657 0.00661 2.80159 R22 2.06013 0.00059 0.00000 -0.00669 -0.00713 2.05300 R23 2.30727 -0.00081 0.00000 -0.00081 -0.00081 2.30646 R24 2.67669 -0.00108 0.00000 -0.00374 -0.00369 2.67300 R25 2.30568 -0.00029 0.00000 0.00033 0.00033 2.30601 R26 2.64613 0.00050 0.00000 0.00665 0.00665 2.65278 A1 1.98447 -0.00241 0.00000 -0.00676 -0.00684 1.97763 A2 1.86765 0.00184 0.00000 0.01000 0.00978 1.87743 A3 1.94280 -0.00250 0.00000 -0.01759 -0.01808 1.92472 A4 1.90192 -0.00011 0.00000 0.00208 0.00243 1.90435 A5 1.87930 0.00324 0.00000 0.02319 0.02386 1.90315 A6 1.88527 0.00002 0.00000 -0.01149 -0.01173 1.87354 A7 2.10680 0.00050 0.00000 0.01306 0.01279 2.11959 A8 2.03485 -0.00028 0.00000 -0.01069 -0.01090 2.02395 A9 1.38082 -0.00086 0.00000 0.01440 0.01455 1.39536 A10 2.08008 0.00079 0.00000 0.01119 0.01080 2.09088 A11 2.17634 -0.00140 0.00000 -0.01417 -0.01459 2.16176 A12 1.46183 -0.00057 0.00000 -0.04045 -0.04009 1.42174 A13 2.06076 0.00205 0.00000 0.02513 0.02251 2.08327 A14 1.98429 -0.00008 0.00000 0.02426 0.02279 2.00708 A15 1.46523 0.00035 0.00000 -0.01162 -0.01154 1.45368 A16 2.05047 0.00057 0.00000 0.01894 0.01637 2.06684 A17 2.33593 -0.00532 0.00000 -0.09374 -0.09350 2.24243 A18 1.44284 0.00111 0.00000 0.01123 0.01127 1.45410 A19 1.96224 0.00004 0.00000 0.00882 0.00881 1.97106 A20 1.91050 0.00024 0.00000 0.00348 0.00343 1.91394 A21 1.92230 -0.00042 0.00000 -0.00579 -0.00579 1.91651 A22 1.89612 -0.00028 0.00000 -0.01662 -0.01643 1.87969 A23 1.91450 0.00032 0.00000 0.00981 0.00965 1.92415 A24 1.85488 0.00010 0.00000 -0.00040 -0.00036 1.85452 A25 1.68105 -0.00064 0.00000 0.03481 0.03470 1.71575 A26 2.09698 0.00115 0.00000 0.01838 0.01811 2.11509 A27 2.05835 -0.00006 0.00000 -0.00215 -0.00322 2.05513 A28 2.08554 -0.00014 0.00000 0.00307 0.00223 2.08777 A29 2.03881 0.00323 0.00000 0.01698 0.01832 2.05713 A30 2.10433 -0.00008 0.00000 -0.00035 -0.00196 2.10237 A31 2.09765 -0.00248 0.00000 -0.00153 -0.00271 2.09493 A32 1.85875 -0.00159 0.00000 0.00292 0.00309 1.86184 A33 2.17458 0.00339 0.00000 0.01854 0.01539 2.18997 A34 2.07618 -0.00103 0.00000 0.01550 0.01682 2.09301 A35 1.87545 0.00119 0.00000 0.00176 0.00168 1.87713 A36 2.32292 -0.00177 0.00000 -0.01451 -0.01893 2.30399 A37 2.08474 0.00060 0.00000 0.01391 0.01359 2.09833 A38 2.36014 0.00034 0.00000 -0.00278 -0.00276 2.35738 A39 1.90574 -0.00088 0.00000 -0.00335 -0.00338 1.90236 A40 2.01717 0.00053 0.00000 0.00610 0.00611 2.02328 A41 2.33697 -0.00065 0.00000 0.00302 0.00310 2.34008 A42 1.90424 0.00105 0.00000 -0.00036 -0.00056 1.90368 A43 2.04192 -0.00040 0.00000 -0.00258 -0.00250 2.03942 A44 1.13493 -0.00032 0.00000 0.02195 0.01987 1.15479 A45 1.12085 0.00378 0.00000 -0.01757 -0.01793 1.10292 A46 1.57404 -0.00343 0.00000 -0.10410 -0.10719 1.46685 A47 2.13844 0.00041 0.00000 -0.05626 -0.06129 2.07716 A48 1.87933 0.00029 0.00000 0.00013 0.00000 1.87933 D1 -0.50575 0.00289 0.00000 0.04413 0.04376 -0.46199 D2 3.00829 -0.00023 0.00000 0.00252 0.00263 3.01092 D3 1.65939 0.00083 0.00000 0.03814 0.03761 1.69700 D4 1.59510 0.00254 0.00000 0.04948 0.04932 1.64442 D5 -1.17405 -0.00058 0.00000 0.00787 0.00819 -1.16586 D6 -2.52294 0.00048 0.00000 0.04349 0.04316 -2.47978 D7 -2.63189 0.00229 0.00000 0.03193 0.03111 -2.60078 D8 0.88215 -0.00083 0.00000 -0.00967 -0.01002 0.87212 D9 -0.46675 0.00023 0.00000 0.02594 0.02496 -0.44179 D10 -0.14292 0.00036 0.00000 0.00760 0.00743 -0.13550 D11 1.96608 0.00020 0.00000 -0.00523 -0.00523 1.96085 D12 -2.28375 0.00022 0.00000 -0.00702 -0.00702 -2.29078 D13 -2.22435 -0.00035 0.00000 -0.00219 -0.00225 -2.22661 D14 -0.11535 -0.00051 0.00000 -0.01501 -0.01491 -0.13026 D15 1.91800 -0.00049 0.00000 -0.01681 -0.01670 1.90130 D16 2.01809 -0.00209 0.00000 -0.00238 -0.00287 2.01521 D17 -2.15609 -0.00224 0.00000 -0.01521 -0.01553 -2.17163 D18 -0.12275 -0.00222 0.00000 -0.01701 -0.01732 -0.14006 D19 0.50730 -0.00056 0.00000 -0.02082 -0.02002 0.48728 D20 -1.67880 0.00187 0.00000 -0.01687 -0.01585 -1.69465 D21 2.55282 0.00027 0.00000 -0.02560 -0.02513 2.52769 D22 -2.83239 -0.00021 0.00000 0.01075 0.01125 -2.82114 D23 0.61906 -0.00358 0.00000 -0.05835 -0.05836 0.56070 D24 -0.07271 0.00277 0.00000 0.04887 0.04943 -0.02328 D25 -2.90445 -0.00061 0.00000 -0.02024 -0.02018 -2.92463 D26 1.73541 0.00159 0.00000 -0.00979 -0.00879 1.72662 D27 -1.09633 -0.00179 0.00000 -0.07890 -0.07839 -1.17473 D28 0.27325 0.00042 0.00000 -0.01146 -0.01107 0.26218 D29 -1.93545 -0.00078 0.00000 -0.01444 -0.01548 -1.95093 D30 2.36695 0.00020 0.00000 0.01200 0.01178 2.37873 D31 0.15825 -0.00100 0.00000 0.00902 0.00736 0.16561 D32 -1.79767 0.00035 0.00000 -0.00827 -0.00731 -1.80498 D33 2.27682 -0.00085 0.00000 -0.01126 -0.01173 2.26509 D34 0.71866 -0.00309 0.00000 -0.04387 -0.04448 0.67419 D35 -1.39858 -0.00323 0.00000 -0.04251 -0.04310 -1.44169 D36 2.86388 -0.00337 0.00000 -0.03809 -0.03865 2.82523 D37 -3.05772 0.00083 0.00000 0.06426 0.06441 -2.99332 D38 1.10821 0.00069 0.00000 0.06562 0.06578 1.17399 D39 -0.91250 0.00055 0.00000 0.07004 0.07023 -0.84227 D40 -1.67466 0.00224 0.00000 0.06665 0.06688 -1.60778 D41 2.49128 0.00210 0.00000 0.06801 0.06825 2.55953 D42 0.47056 0.00196 0.00000 0.07243 0.07271 0.54327 D43 -0.65629 0.00100 0.00000 0.03108 0.03119 -0.62510 D44 2.79343 -0.00096 0.00000 -0.02206 -0.02169 2.77174 D45 -3.13915 -0.00286 0.00000 -0.08318 -0.08381 3.06023 D46 0.31057 -0.00482 0.00000 -0.13632 -0.13670 0.17387 D47 1.26844 -0.00082 0.00000 -0.04416 -0.04315 1.22529 D48 -1.56503 -0.00278 0.00000 -0.09730 -0.09603 -1.66106 D49 2.07680 -0.00031 0.00000 -0.00940 -0.00913 2.06767 D50 -0.08156 -0.00099 0.00000 0.01407 0.01135 -0.07021 D51 -2.20101 -0.00066 0.00000 0.01567 0.01433 -2.18668 D52 -0.35956 -0.00099 0.00000 0.01227 0.01175 -0.34781 D53 0.90266 -0.00292 0.00000 -0.10615 -0.10559 0.79707 D54 -0.01751 0.00037 0.00000 0.01270 0.01383 -0.00368 D55 2.81721 0.00277 0.00000 0.06583 0.06660 2.88380 D56 -2.85134 -0.00322 0.00000 -0.05874 -0.05758 -2.90892 D57 -0.01662 -0.00082 0.00000 -0.00562 -0.00481 -0.02144 D58 -0.03753 0.00084 0.00000 0.01983 0.01941 -0.01812 D59 3.11736 -0.00111 0.00000 -0.09018 -0.08922 3.02814 D60 -2.56566 0.00034 0.00000 -0.04244 -0.04470 -2.61037 D61 0.58923 -0.00161 0.00000 -0.15244 -0.15334 0.43589 D62 -3.08039 -0.00123 0.00000 -0.02976 -0.02971 -3.11010 D63 0.04928 -0.00105 0.00000 -0.02164 -0.02118 0.02810 D64 -0.51116 0.00110 0.00000 0.02993 0.02990 -0.48126 D65 2.61851 0.00128 0.00000 0.03806 0.03843 2.65694 D66 -1.94506 -0.00242 0.00000 -0.00473 -0.00393 -1.94899 D67 1.87920 -0.00307 0.00000 -0.07036 -0.07144 1.80775 D68 3.13733 -0.00068 0.00000 -0.01382 -0.01416 3.12317 D69 0.01457 -0.00038 0.00000 -0.01220 -0.01189 0.00268 D70 -0.01541 0.00093 0.00000 0.07819 0.07894 0.06353 D71 -3.13818 0.00123 0.00000 0.07981 0.08122 -3.05696 D72 1.43886 0.00512 0.00000 0.12457 0.12401 1.56287 D73 0.40761 0.00312 0.00000 0.20234 0.19873 0.60633 D74 -1.68816 0.00299 0.00000 0.00417 0.00421 -1.68396 D75 -2.71942 0.00098 0.00000 0.08194 0.07892 -2.64050 D76 0.01674 -0.00028 0.00000 -0.00165 -0.00166 0.01508 D77 -3.11015 -0.00004 0.00000 -0.00030 0.00021 -3.10994 D78 -0.04008 0.00075 0.00000 0.01405 0.01376 -0.02631 D79 3.09187 0.00089 0.00000 0.02066 0.02067 3.11254 Item Value Threshold Converged? Maximum Force 0.018346 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.203162 0.001800 NO RMS Displacement 0.048202 0.001200 NO Predicted change in Energy=-1.280813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517815 0.618891 0.320637 2 6 0 0.334023 -0.038113 -0.304418 3 6 0 0.170267 2.659164 -0.265891 4 6 0 1.377154 2.132884 0.435146 5 1 0 1.644890 0.181821 1.349718 6 1 0 2.452450 0.379172 -0.264457 7 1 0 1.297685 2.424881 1.519176 8 1 0 2.302916 2.631716 0.042399 9 6 0 -0.928486 0.530533 -0.236396 10 1 0 -1.832965 -0.067094 -0.421463 11 6 0 -1.014459 1.935612 -0.218648 12 1 0 -1.978206 2.430693 -0.409260 13 1 0 0.111645 3.758867 -0.331342 14 1 0 0.439536 -1.112278 -0.526049 15 6 0 0.779338 2.216066 -2.197742 16 6 0 0.891635 0.833067 -2.368472 17 6 0 -0.181337 0.408932 -3.299470 18 6 0 -0.365215 2.663685 -3.055305 19 1 0 1.604206 2.896514 -1.994790 20 1 0 1.627684 0.114676 -2.018595 21 8 0 -0.527024 -0.652211 -3.793593 22 8 0 -0.869172 3.747721 -3.300235 23 8 0 -0.931213 1.544390 -3.685739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491212 0.000000 3 C 2.514481 2.702518 0.000000 4 C 1.524819 2.519585 1.491643 0.000000 5 H 1.125249 2.122007 3.304835 2.171353 0.000000 6 H 1.128425 2.159504 3.225946 2.172836 1.815671 7 H 2.178658 3.212550 2.124246 1.125477 2.276090 8 H 2.178363 3.335388 2.154991 1.122550 2.853781 9 C 2.510474 1.386331 2.395662 2.886948 3.042963 10 H 3.499860 2.170341 3.386683 3.984790 3.910821 11 C 2.904651 2.391935 1.389005 2.487202 3.550731 12 H 4.004690 3.384140 2.165339 3.472773 4.612836 13 H 3.501691 3.803582 1.103207 2.198371 4.239346 14 H 2.208282 1.101855 3.789982 3.511994 2.577999 15 C 3.072222 2.977298 2.073487 2.701185 4.179929 16 C 2.769347 2.308724 2.876778 3.128183 3.849215 17 C 4.004544 3.071771 3.793384 4.398665 5.000163 18 C 4.373097 3.918677 2.840351 3.937112 5.440993 19 H 3.249035 3.617010 2.258674 2.557200 4.307777 20 H 2.395477 2.152976 3.416205 3.186970 3.369026 21 O 4.766965 3.645937 4.888363 5.409702 5.645039 22 O 5.347710 4.975453 3.387127 4.648305 6.376379 23 O 4.785952 3.941886 3.761826 4.759892 5.817966 6 7 8 9 10 6 H 0.000000 7 H 2.949535 0.000000 8 H 2.278262 1.798372 0.000000 9 C 3.384439 3.409754 3.864538 0.000000 10 H 4.311449 4.447133 4.960268 1.099769 0.000000 11 C 3.800535 2.933500 3.399659 1.407819 2.172998 12 H 4.884714 3.801363 4.309572 2.177706 2.502036 13 H 4.111713 2.571113 2.492352 3.393085 4.292739 14 H 2.518864 4.175028 4.220523 2.157362 2.503520 15 C 3.148186 3.758692 2.740855 3.099123 3.897706 16 C 2.658767 4.220492 3.322522 2.819595 3.467648 17 C 4.018585 5.428710 4.720208 3.155224 3.352223 18 C 4.576797 4.873206 4.088485 3.579646 4.067994 19 H 3.170265 3.558700 2.169896 3.886431 4.803382 20 H 1.956323 4.238133 3.322518 3.143752 3.815752 21 O 4.732422 6.404964 5.788572 3.770107 3.663210 22 O 5.621054 5.447191 4.741392 4.443077 4.875351 23 O 4.950967 5.730129 5.053798 3.595258 3.750405 11 12 13 14 15 11 C 0.000000 12 H 1.100112 0.000000 13 H 2.145942 2.477416 0.000000 14 H 3.390904 4.290893 4.886049 0.000000 15 C 2.685736 3.293749 2.511871 3.740039 0.000000 16 C 3.077425 3.824515 3.649464 2.717219 1.398015 17 C 3.537839 3.958480 4.485274 3.223573 2.324313 18 C 2.999706 3.107665 2.974356 4.615480 1.498593 19 H 3.306875 3.945196 2.395507 4.425389 1.088397 20 H 3.679203 4.577809 4.292473 2.268216 2.273241 21 O 4.440119 4.802493 5.643818 3.438421 3.532751 22 O 3.577852 3.364856 3.126731 5.747035 2.505802 23 O 3.490087 3.552047 4.152522 4.349767 2.364586 16 17 18 19 20 16 C 0.000000 17 C 1.482537 0.000000 18 C 2.324344 2.275376 0.000000 19 H 2.214771 3.328425 2.248894 0.000000 20 H 1.086401 2.236020 3.397626 2.782039 0.000000 21 O 2.499923 1.220526 3.400944 4.513456 2.895082 22 O 3.530416 3.408904 1.220286 2.923412 4.590851 23 O 2.358802 1.414489 1.403788 3.334051 3.372151 21 22 23 21 O 0.000000 22 O 4.440707 0.000000 23 O 2.236081 2.237662 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 -2.414219 0.738240 -0.620821 2 6 0 -1.457506 1.360080 0.339245 3 6 0 -1.280412 -1.334774 0.239240 4 6 0 -2.384937 -0.786153 -0.599830 5 1 0 -3.447242 1.090675 -0.347254 6 1 0 -2.203517 1.096117 -1.670046 7 1 0 -3.355661 -1.177874 -0.186373 8 1 0 -2.308432 -1.179625 -1.648375 9 6 0 -1.051482 0.697314 1.487200 10 1 0 -0.599977 1.241577 2.329466 11 6 0 -0.956824 -0.706346 1.434942 12 1 0 -0.416212 -1.251425 2.222899 13 1 0 -1.135024 -2.425720 0.163303 14 1 0 -1.348789 2.454455 0.271355 15 6 0 0.292302 -0.679443 -0.942481 16 6 0 0.333082 0.717726 -0.968953 17 6 0 1.551480 1.143344 -0.239383 18 6 0 1.517281 -1.131546 -0.207083 19 1 0 -0.143607 -1.313356 -1.712381 20 1 0 -0.290869 1.453997 -1.467809 21 8 0 2.072211 2.216056 0.021022 22 8 0 1.983885 -2.223453 0.074191 23 8 0 2.238497 -0.005037 0.218883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588979 0.8125584 0.6251233 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5888064660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.000785 -0.009135 0.015180 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.434276287779E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 -0.000688699 0.002741089 -0.001010644 2 6 -0.013853409 -0.002118757 0.016301854 3 6 -0.010722820 0.006513998 0.022475728 4 6 0.001936945 -0.002758813 -0.001536309 5 1 0.000601811 -0.000393480 -0.000606918 6 1 -0.001757617 -0.000908924 0.004469365 7 1 -0.000506427 -0.000653488 -0.000035014 8 1 0.000114734 -0.000162910 0.000197649 9 6 0.011271739 -0.002819728 -0.007985219 10 1 -0.000126610 -0.000892705 0.002071202 11 6 0.002547683 0.000069488 -0.007064444 12 1 -0.001139390 -0.000131216 0.002883098 13 1 0.001179411 0.001374693 -0.003649322 14 1 0.000310770 -0.000134269 -0.000764296 15 6 0.006744415 -0.008357156 -0.016134235 16 6 -0.010306971 0.001610316 0.003593501 17 6 -0.002511453 -0.000366875 0.000084300 18 6 -0.000365917 0.000580643 0.001200379 19 1 0.004887172 0.004326072 -0.000907847 20 1 0.010958476 0.002977169 -0.013693051 21 8 0.000089370 0.000803725 0.000462223 22 8 0.000112329 -0.000832784 -0.000006928 23 8 0.001224459 -0.000466089 -0.000345074 ------------------------------------------------------------------- Cartesian Forces: Max 0.022475728 RMS 0.005810064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012272055 RMS 0.002126352 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.21298 -0.00006 0.00558 0.00718 0.00880 Eigenvalues --- 0.01123 0.01230 0.01375 0.01557 0.01699 Eigenvalues --- 0.02113 0.02230 0.02593 0.02794 0.03062 Eigenvalues --- 0.03437 0.03493 0.03632 0.04000 0.04281 Eigenvalues --- 0.04448 0.04565 0.04739 0.04966 0.05086 Eigenvalues --- 0.05548 0.05918 0.06615 0.06968 0.07409 Eigenvalues --- 0.08304 0.08754 0.09068 0.11933 0.12508 Eigenvalues --- 0.12782 0.16342 0.16760 0.22086 0.22867 Eigenvalues --- 0.25871 0.26600 0.27675 0.28974 0.30053 Eigenvalues --- 0.31669 0.31861 0.32033 0.32436 0.32911 Eigenvalues --- 0.33932 0.34021 0.35273 0.36652 0.37279 Eigenvalues --- 0.39678 0.40264 0.41484 0.46751 0.51590 Eigenvalues --- 0.70633 1.19057 1.20198 Eigenvectors required to have negative eigenvalues: A44 R7 D66 R11 R16 1 -0.37683 -0.33740 -0.28968 -0.28219 -0.27676 A46 D60 R18 R9 D61 1 -0.20354 0.20194 0.19507 0.18193 0.18026 RFO step: Lambda0=1.604759580D-03 Lambda=-1.00084815D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.04290619 RMS(Int)= 0.00216264 Iteration 2 RMS(Cart)= 0.00283895 RMS(Int)= 0.00109633 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00109632 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00109632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81798 -0.00108 0.00000 -0.01244 -0.01385 2.80414 R2 2.88149 -0.00048 0.00000 0.00142 0.00181 2.88330 R3 2.12641 -0.00033 0.00000 0.00079 0.00079 2.12720 R4 2.13242 -0.00079 0.00000 -0.01562 -0.01683 2.11558 R5 2.61979 -0.00941 0.00000 -0.00494 -0.00580 2.61399 R6 2.08220 0.00031 0.00000 0.00045 0.00045 2.08265 R7 4.06853 0.01018 0.00000 0.13629 0.13620 4.20474 R8 2.81880 0.00083 0.00000 0.00410 0.00504 2.82384 R9 2.62484 -0.00023 0.00000 0.01998 0.02015 2.64499 R10 2.08476 0.00152 0.00000 0.00009 0.00009 2.08485 R11 4.26828 0.01227 0.00000 0.16397 0.16550 4.43378 R12 2.12684 -0.00017 0.00000 0.00009 0.00009 2.12693 R13 2.12131 -0.00005 0.00000 -0.00138 -0.00138 2.11993 R14 3.69691 0.00483 0.00000 0.11737 0.11712 3.81403 R15 2.07826 0.00024 0.00000 0.00051 0.00051 2.07877 R16 2.66039 0.00390 0.00000 -0.03129 -0.03201 2.62839 R17 2.07891 0.00044 0.00000 -0.00065 -0.00065 2.07827 R18 2.64187 -0.00379 0.00000 0.01078 0.01075 2.65261 R19 2.83193 -0.00016 0.00000 0.00137 0.00121 2.83314 R20 2.05677 0.00406 0.00000 -0.00188 -0.00214 2.05464 R21 2.80159 0.00067 0.00000 -0.00197 -0.00206 2.79953 R22 2.05300 0.00352 0.00000 -0.01013 -0.00991 2.04309 R23 2.30646 -0.00091 0.00000 -0.00029 -0.00029 2.30617 R24 2.67300 -0.00154 0.00000 -0.00399 -0.00364 2.66935 R25 2.30601 -0.00078 0.00000 0.00009 0.00009 2.30610 R26 2.65278 -0.00030 0.00000 0.00255 0.00287 2.65564 A1 1.97763 0.00183 0.00000 0.00989 0.00980 1.98743 A2 1.87743 -0.00062 0.00000 0.00151 0.00120 1.87864 A3 1.92472 -0.00074 0.00000 -0.00360 -0.00420 1.92052 A4 1.90435 -0.00049 0.00000 -0.00213 -0.00125 1.90310 A5 1.90315 -0.00026 0.00000 0.00610 0.00622 1.90937 A6 1.87354 0.00021 0.00000 -0.01318 -0.01332 1.86022 A7 2.11959 -0.00061 0.00000 -0.00520 -0.00458 2.11501 A8 2.02395 -0.00005 0.00000 0.00464 0.00428 2.02823 A9 1.39536 0.00061 0.00000 0.01485 0.01395 1.40931 A10 2.09088 0.00098 0.00000 0.01198 0.01110 2.10198 A11 2.16176 -0.00125 0.00000 -0.03452 -0.03481 2.12695 A12 1.42174 -0.00035 0.00000 -0.01192 -0.01101 1.41073 A13 2.08327 -0.00183 0.00000 -0.01206 -0.01290 2.07036 A14 2.00708 0.00149 0.00000 0.01642 0.01665 2.02373 A15 1.45368 0.00103 0.00000 0.00917 0.01010 1.46379 A16 2.06684 0.00180 0.00000 0.01852 0.01800 2.08484 A17 2.24243 -0.00316 0.00000 -0.04613 -0.04705 2.19538 A18 1.45410 0.00011 0.00000 0.00197 0.00203 1.45613 A19 1.97106 0.00016 0.00000 0.00808 0.00747 1.97853 A20 1.91394 -0.00049 0.00000 -0.00376 -0.00345 1.91049 A21 1.91651 0.00000 0.00000 -0.00477 -0.00471 1.91180 A22 1.87969 0.00006 0.00000 -0.00545 -0.00526 1.87443 A23 1.92415 0.00006 0.00000 -0.00088 -0.00067 1.92347 A24 1.85452 0.00021 0.00000 0.00669 0.00660 1.86111 A25 1.71575 0.00304 0.00000 0.02570 0.02496 1.74071 A26 2.11509 -0.00154 0.00000 -0.01906 -0.02017 2.09492 A27 2.05513 0.00235 0.00000 0.01874 0.01793 2.07305 A28 2.08777 -0.00039 0.00000 0.01714 0.01619 2.10396 A29 2.05713 -0.00013 0.00000 0.01047 0.01098 2.06810 A30 2.10237 0.00111 0.00000 0.01131 0.01014 2.11250 A31 2.09493 -0.00066 0.00000 -0.00697 -0.00829 2.08665 A32 1.86184 -0.00049 0.00000 -0.00856 -0.00828 1.85356 A33 2.18997 0.00322 0.00000 0.02792 0.02490 2.21487 A34 2.09301 -0.00088 0.00000 -0.02927 -0.02624 2.06677 A35 1.87713 0.00107 0.00000 0.00577 0.00585 1.88298 A36 2.30399 -0.00220 0.00000 -0.03688 -0.04026 2.26374 A37 2.09833 0.00106 0.00000 0.02491 0.02560 2.12393 A38 2.35738 0.00038 0.00000 -0.00016 -0.00007 2.35731 A39 1.90236 -0.00057 0.00000 -0.00251 -0.00280 1.89956 A40 2.02328 0.00019 0.00000 0.00240 0.00245 2.02573 A41 2.34008 0.00013 0.00000 0.00102 0.00117 2.34125 A42 1.90368 0.00042 0.00000 0.00313 0.00278 1.90646 A43 2.03942 -0.00055 0.00000 -0.00412 -0.00397 2.03546 A44 1.15479 0.00562 0.00000 -0.05864 -0.05846 1.09633 A45 1.10292 -0.00327 0.00000 -0.04908 -0.04802 1.05490 A46 1.46685 0.00268 0.00000 -0.08437 -0.08663 1.38022 A47 2.07716 0.00137 0.00000 -0.05666 -0.06225 2.01491 A48 1.87933 -0.00040 0.00000 0.00250 0.00271 1.88204 D1 -0.46199 0.00140 0.00000 0.02590 0.02515 -0.43683 D2 3.01092 0.00012 0.00000 -0.01400 -0.01475 2.99616 D3 1.69700 0.00018 0.00000 -0.00697 -0.00843 1.68857 D4 1.64442 0.00150 0.00000 0.03044 0.03059 1.67502 D5 -1.16586 0.00022 0.00000 -0.00946 -0.00931 -1.17517 D6 -2.47978 0.00028 0.00000 -0.00242 -0.00299 -2.48276 D7 -2.60078 0.00099 0.00000 0.01360 0.01315 -2.58763 D8 0.87212 -0.00029 0.00000 -0.02630 -0.02675 0.84537 D9 -0.44179 -0.00023 0.00000 -0.01927 -0.02043 -0.46222 D10 -0.13550 -0.00006 0.00000 0.00566 0.00587 -0.12963 D11 1.96085 -0.00023 0.00000 0.00145 0.00169 1.96254 D12 -2.29078 -0.00026 0.00000 0.00461 0.00496 -2.28581 D13 -2.22661 -0.00012 0.00000 -0.00116 -0.00116 -2.22777 D14 -0.13026 -0.00028 0.00000 -0.00538 -0.00534 -0.13560 D15 1.90130 -0.00031 0.00000 -0.00221 -0.00207 1.89923 D16 2.01521 0.00006 0.00000 0.01241 0.01201 2.02723 D17 -2.17163 -0.00011 0.00000 0.00819 0.00783 -2.16379 D18 -0.14006 -0.00014 0.00000 0.01135 0.01110 -0.12896 D19 0.48728 0.00118 0.00000 0.02590 0.02746 0.51475 D20 -1.69465 -0.00044 0.00000 0.01161 0.01358 -1.68108 D21 2.52769 0.00016 0.00000 0.01821 0.01917 2.54686 D22 -2.82114 0.00023 0.00000 0.04686 0.04627 -2.77487 D23 0.56070 -0.00176 0.00000 -0.03451 -0.03432 0.52638 D24 -0.02328 0.00135 0.00000 0.08673 0.08641 0.06313 D25 -2.92463 -0.00063 0.00000 0.00536 0.00583 -2.91880 D26 1.72662 0.00075 0.00000 0.05524 0.05539 1.78201 D27 -1.17473 -0.00123 0.00000 -0.02613 -0.02520 -1.19992 D28 0.26218 0.00020 0.00000 0.00746 0.00825 0.27044 D29 -1.95093 -0.00125 0.00000 -0.00761 -0.00859 -1.95952 D30 2.37873 -0.00038 0.00000 0.00426 0.00513 2.38386 D31 0.16561 -0.00182 0.00000 -0.01081 -0.01171 0.15390 D32 -1.80498 0.00031 0.00000 0.00318 0.00446 -1.80052 D33 2.26509 -0.00113 0.00000 -0.01189 -0.01238 2.25271 D34 0.67419 -0.00261 0.00000 -0.03567 -0.03538 0.63880 D35 -1.44169 -0.00213 0.00000 -0.03229 -0.03212 -1.47380 D36 2.82523 -0.00244 0.00000 -0.03674 -0.03666 2.78858 D37 -2.99332 0.00078 0.00000 0.01413 0.01397 -2.97935 D38 1.17399 0.00126 0.00000 0.01751 0.01724 1.19123 D39 -0.84227 0.00095 0.00000 0.01306 0.01270 -0.82957 D40 -1.60778 0.00111 0.00000 0.01749 0.01799 -1.58980 D41 2.55953 0.00158 0.00000 0.02087 0.02125 2.58079 D42 0.54327 0.00127 0.00000 0.01643 0.01671 0.55998 D43 -0.62510 0.00208 0.00000 0.02470 0.02388 -0.60122 D44 2.77174 0.00079 0.00000 -0.03873 -0.03965 2.73209 D45 3.06023 -0.00128 0.00000 -0.02573 -0.02638 3.03385 D46 0.17387 -0.00257 0.00000 -0.08916 -0.08991 0.08397 D47 1.22529 -0.00073 0.00000 -0.01086 -0.00984 1.21545 D48 -1.66106 -0.00203 0.00000 -0.07429 -0.07337 -1.73443 D49 2.06767 -0.00206 0.00000 -0.04085 -0.04237 2.02530 D50 -0.07021 0.00064 0.00000 -0.01586 -0.01804 -0.08825 D51 -2.18668 -0.00075 0.00000 -0.02613 -0.02759 -2.21427 D52 -0.34781 -0.00046 0.00000 -0.01345 -0.01468 -0.36249 D53 0.79707 -0.00056 0.00000 -0.12696 -0.12511 0.67196 D54 -0.00368 0.00011 0.00000 0.01138 0.01220 0.00852 D55 2.88380 0.00167 0.00000 0.07729 0.07750 2.96131 D56 -2.90892 -0.00167 0.00000 -0.06350 -0.06364 -2.97256 D57 -0.02144 -0.00011 0.00000 0.00242 0.00167 -0.01977 D58 -0.01812 0.00049 0.00000 0.00567 0.00515 -0.01297 D59 3.02814 -0.00026 0.00000 -0.07134 -0.07008 2.95806 D60 -2.61037 -0.00232 0.00000 0.03529 0.03319 -2.57718 D61 0.43589 -0.00307 0.00000 -0.04171 -0.04204 0.39385 D62 -3.11010 -0.00152 0.00000 -0.02089 -0.02086 -3.13096 D63 0.02810 -0.00088 0.00000 -0.01030 -0.00970 0.01840 D64 -0.48126 0.00264 0.00000 -0.02745 -0.02741 -0.50867 D65 2.65694 0.00328 0.00000 -0.01686 -0.01625 2.64068 D66 -1.94899 0.00372 0.00000 -0.06765 -0.06799 -2.01698 D67 1.80775 0.00022 0.00000 -0.04355 -0.04467 1.76308 D68 3.12317 -0.00039 0.00000 -0.01695 -0.01764 3.10553 D69 0.00268 0.00005 0.00000 0.00065 0.00092 0.00361 D70 0.06353 0.00046 0.00000 0.05312 0.05449 0.11802 D71 -3.05696 0.00091 0.00000 0.07071 0.07306 -2.98389 D72 1.56287 -0.00090 0.00000 0.10064 0.10100 1.66387 D73 0.60633 0.00191 0.00000 0.19634 0.19192 0.79826 D74 -1.68396 -0.00175 0.00000 0.01424 0.01523 -1.66873 D75 -2.64050 0.00105 0.00000 0.10995 0.10615 -2.53434 D76 0.01508 -0.00061 0.00000 -0.00708 -0.00699 0.00809 D77 -3.10994 -0.00026 0.00000 0.00676 0.00763 -3.10231 D78 -0.02631 0.00091 0.00000 0.01046 0.01010 -0.01621 D79 3.11254 0.00143 0.00000 0.01900 0.01907 3.13162 Item Value Threshold Converged? Maximum Force 0.012272 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.174050 0.001800 NO RMS Displacement 0.044248 0.001200 NO Predicted change in Energy=-5.033062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501242 0.624096 0.324278 2 6 0 0.342741 -0.037651 -0.325245 3 6 0 0.168858 2.680985 -0.278269 4 6 0 1.361739 2.139046 0.440273 5 1 0 1.610734 0.185410 1.355148 6 1 0 2.442993 0.378684 -0.229077 7 1 0 1.259973 2.424379 1.524263 8 1 0 2.297069 2.631766 0.064958 9 6 0 -0.913485 0.541225 -0.310550 10 1 0 -1.807361 -0.078945 -0.473219 11 6 0 -1.011234 1.928357 -0.281214 12 1 0 -1.988532 2.406820 -0.440767 13 1 0 0.111663 3.779826 -0.358580 14 1 0 0.461365 -1.108337 -0.557977 15 6 0 0.830736 2.208621 -2.200492 16 6 0 0.905891 0.816644 -2.365207 17 6 0 -0.219313 0.399859 -3.234054 18 6 0 -0.354709 2.660946 -2.999128 19 1 0 1.662850 2.896986 -2.074442 20 1 0 1.692664 0.129631 -2.086092 21 8 0 -0.597931 -0.658637 -3.708973 22 8 0 -0.868920 3.746037 -3.216789 23 8 0 -0.965867 1.543838 -3.593636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483885 0.000000 3 C 2.523708 2.724597 0.000000 4 C 1.525774 2.522377 1.494311 0.000000 5 H 1.125668 2.116904 3.312846 2.171563 0.000000 6 H 1.119519 2.143278 3.236464 2.171638 1.799939 7 H 2.176969 3.213034 2.122617 1.125524 2.272578 8 H 2.175161 3.331283 2.156271 1.121819 2.849615 9 C 2.498155 1.383264 2.398142 2.879828 3.045133 10 H 3.475215 2.155584 3.400098 3.974562 3.885380 11 C 2.894866 2.387546 1.399669 2.489163 3.548275 12 H 3.992733 3.379885 2.180803 3.474514 4.595072 13 H 3.515090 3.824610 1.103255 2.212017 4.254868 14 H 2.204777 1.102091 3.810874 3.514637 2.579705 15 C 3.055283 2.966552 2.087139 2.694521 4.164655 16 C 2.761312 2.282193 2.893837 3.134847 3.838790 17 C 3.958828 2.994744 3.753782 4.361786 4.945284 18 C 4.317214 3.862449 2.770848 3.879182 5.380610 19 H 3.308474 3.662577 2.346253 2.643659 4.372351 20 H 2.467999 2.225052 3.478451 3.244963 3.442668 21 O 4.724304 3.566525 4.848791 5.374345 5.588912 22 O 5.282361 4.913802 3.293360 4.575190 6.303123 23 O 4.720444 3.859526 3.684069 4.695151 5.742356 6 7 8 9 10 6 H 0.000000 7 H 2.942550 0.000000 8 H 2.276868 1.802262 0.000000 9 C 3.361399 3.411265 3.849549 0.000000 10 H 4.281885 4.434536 4.948124 1.100039 0.000000 11 C 3.786276 2.943496 3.399924 1.390882 2.167936 12 H 4.878171 3.796635 4.321195 2.157111 2.492570 13 H 4.125486 2.588620 2.504681 3.397319 4.311138 14 H 2.499251 4.177748 4.212627 2.161594 2.492780 15 C 3.136003 3.755608 2.731564 3.065029 3.895637 16 C 2.667873 4.223525 3.337027 2.758188 3.426870 17 C 4.014749 5.378527 4.711376 3.008112 3.220771 18 C 4.550718 4.808766 4.052332 3.468992 3.999678 19 H 3.218049 3.651896 2.247133 3.911321 4.843805 20 H 2.018298 4.299739 3.354549 3.180248 3.859410 21 O 4.736342 6.351658 5.783626 3.617807 3.502695 22 O 5.588761 5.362513 4.694139 4.326550 4.799827 23 O 4.929317 5.650009 5.021518 3.433166 3.616426 11 12 13 14 15 11 C 0.000000 12 H 1.099771 0.000000 13 H 2.166753 2.510521 0.000000 14 H 3.386245 4.286265 4.904711 0.000000 15 C 2.674888 3.329292 2.525547 3.719745 0.000000 16 C 3.042088 3.822278 3.665760 2.677543 1.403702 17 C 3.417998 3.867878 4.449952 3.146326 2.332911 18 C 2.890462 3.046173 2.905493 4.564284 1.499233 19 H 3.362236 4.030105 2.475837 4.448129 1.087267 20 H 3.715382 4.630755 4.336795 2.320302 2.253488 21 O 4.314266 4.691692 5.606123 3.354567 3.540872 22 O 3.455693 3.279227 3.021927 5.692442 2.507058 23 O 3.334974 3.425079 4.077536 4.276242 2.368664 16 17 18 19 20 16 C 0.000000 17 C 1.481448 0.000000 18 C 2.322158 2.277287 0.000000 19 H 2.232791 3.335098 2.231883 0.000000 20 H 1.081159 2.246441 3.381261 2.767541 0.000000 21 O 2.498728 1.220374 3.403332 4.519434 2.915808 22 O 3.529375 3.408694 1.220333 2.904428 4.573684 23 O 2.354001 1.412561 1.405306 3.324021 3.367559 21 22 23 21 O 0.000000 22 O 4.440364 0.000000 23 O 2.235973 2.236313 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 -2.407358 0.737959 -0.570113 2 6 0 -1.411526 1.376257 0.325883 3 6 0 -1.254787 -1.343292 0.271952 4 6 0 -2.387761 -0.787109 -0.528047 5 1 0 -3.426916 1.100787 -0.260295 6 1 0 -2.252017 1.082909 -1.623774 7 1 0 -3.342648 -1.161798 -0.064795 8 1 0 -2.358346 -1.190936 -1.574248 9 6 0 -0.934315 0.722263 1.447479 10 1 0 -0.485780 1.297402 2.270958 11 6 0 -0.856007 -0.666307 1.430286 12 1 0 -0.324561 -1.189736 2.238422 13 1 0 -1.104035 -2.433958 0.201992 14 1 0 -1.292748 2.467077 0.222883 15 6 0 0.263211 -0.682869 -0.999138 16 6 0 0.318683 0.719697 -1.009672 17 6 0 1.518238 1.133379 -0.245065 18 6 0 1.463331 -1.143178 -0.227434 19 1 0 -0.125191 -1.326789 -1.784415 20 1 0 -0.264218 1.429675 -1.579815 21 8 0 2.045322 2.200548 0.024466 22 8 0 1.908944 -2.237398 0.078054 23 8 0 2.184010 -0.022579 0.219517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593235 0.8427847 0.6416614 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7408483714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.004241 -0.008389 0.003463 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.470984281908E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.000514965 0.004495890 0.003722804 2 6 -0.006411212 -0.002543987 0.005014472 3 6 -0.010223246 -0.004202318 0.012747364 4 6 -0.000449917 -0.001075905 -0.001843382 5 1 -0.000023284 -0.000098997 0.000350392 6 1 0.002985241 -0.001135383 0.000515466 7 1 0.000007671 -0.000482921 -0.000028857 8 1 0.000081273 0.000394897 0.000123789 9 6 0.003465333 -0.014835962 -0.000779481 10 1 -0.001506356 0.000141480 -0.000450963 11 6 0.005155263 0.017547642 -0.001232363 12 1 -0.000312544 0.001789119 0.000520782 13 1 0.000625076 -0.000459100 -0.002195994 14 1 -0.000430072 -0.000241954 0.000380558 15 6 -0.002258269 -0.006740070 -0.016105722 16 6 -0.006919589 0.005701104 0.007645600 17 6 0.000540728 0.001411630 -0.001183811 18 6 -0.000541077 -0.000218732 0.000488073 19 1 0.005338522 0.002004796 0.002902869 20 1 0.010653439 -0.001182966 -0.010518428 21 8 -0.000640059 -0.000213556 0.000694334 22 8 0.000101307 -0.000048402 -0.000600516 23 8 0.000246807 -0.000006304 -0.000166985 ------------------------------------------------------------------- Cartesian Forces: Max 0.017547642 RMS 0.004976776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014755485 RMS 0.002050897 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.20243 -0.00410 0.00532 0.00765 0.00842 Eigenvalues --- 0.01113 0.01320 0.01370 0.01591 0.01780 Eigenvalues --- 0.02117 0.02267 0.02599 0.02782 0.03035 Eigenvalues --- 0.03371 0.03462 0.03596 0.03953 0.04244 Eigenvalues --- 0.04357 0.04476 0.04715 0.04897 0.05061 Eigenvalues --- 0.05397 0.05866 0.06418 0.06914 0.07408 Eigenvalues --- 0.08378 0.08539 0.09126 0.11849 0.12484 Eigenvalues --- 0.12630 0.16216 0.16751 0.22430 0.22798 Eigenvalues --- 0.25768 0.26520 0.27546 0.29020 0.30021 Eigenvalues --- 0.31608 0.31807 0.32025 0.32437 0.32921 Eigenvalues --- 0.33938 0.34005 0.35185 0.36612 0.37206 Eigenvalues --- 0.39645 0.40245 0.41476 0.46772 0.51629 Eigenvalues --- 0.70543 1.19057 1.20196 Eigenvectors required to have negative eigenvalues: R7 A44 R11 D66 R16 1 0.37363 0.35831 0.31841 0.28404 0.27117 R18 D60 D61 A46 R9 1 -0.19607 -0.19398 -0.19050 0.18060 -0.17476 RFO step: Lambda0=1.756158244D-03 Lambda=-7.83797395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06608195 RMS(Int)= 0.00772498 Iteration 2 RMS(Cart)= 0.01388631 RMS(Int)= 0.00224783 Iteration 3 RMS(Cart)= 0.00019429 RMS(Int)= 0.00224506 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00224506 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00224506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80414 0.00286 0.00000 0.01783 0.01662 2.82075 R2 2.88330 -0.00077 0.00000 -0.00757 -0.00725 2.87604 R3 2.12720 0.00036 0.00000 -0.00166 -0.00166 2.12555 R4 2.11558 0.00325 0.00000 0.00527 0.00511 2.12069 R5 2.61399 -0.00058 0.00000 0.04231 0.04104 2.65503 R6 2.08265 0.00011 0.00000 0.00104 0.00104 2.08369 R7 4.20474 0.00832 0.00000 0.07999 0.07992 4.28466 R8 2.82384 -0.00006 0.00000 -0.00391 -0.00205 2.82178 R9 2.64499 -0.00771 0.00000 -0.03676 -0.03756 2.60744 R10 2.08485 -0.00033 0.00000 0.00183 0.00183 2.08668 R11 4.43378 0.00717 0.00000 0.07464 0.07564 4.50942 R12 2.12693 -0.00015 0.00000 -0.00023 -0.00023 2.12670 R13 2.11993 0.00020 0.00000 0.00103 0.00103 2.12097 R14 3.81403 0.00299 0.00000 0.04219 0.04111 3.85514 R15 2.07877 0.00121 0.00000 0.00079 0.00079 2.07956 R16 2.62839 0.01476 0.00000 0.04316 0.04095 2.66933 R17 2.07827 0.00098 0.00000 0.00158 0.00158 2.07984 R18 2.65261 -0.00522 0.00000 0.02394 0.02536 2.67797 R19 2.83314 0.00030 0.00000 -0.00961 -0.01012 2.82302 R20 2.05464 0.00426 0.00000 0.00617 0.00784 2.06247 R21 2.79953 0.00041 0.00000 0.00677 0.00702 2.80655 R22 2.04309 0.00578 0.00000 0.01464 0.01489 2.05799 R23 2.30617 0.00011 0.00000 0.00068 0.00068 2.30685 R24 2.66935 -0.00056 0.00000 -0.00805 -0.00746 2.66189 R25 2.30610 0.00002 0.00000 0.00053 0.00053 2.30663 R26 2.65564 -0.00077 0.00000 0.00513 0.00527 2.66091 A1 1.98743 0.00043 0.00000 0.00199 0.00036 1.98779 A2 1.87864 0.00021 0.00000 0.00886 0.00859 1.88723 A3 1.92052 -0.00080 0.00000 -0.00133 -0.00134 1.91918 A4 1.90310 -0.00010 0.00000 0.00259 0.00479 1.90789 A5 1.90937 0.00013 0.00000 -0.01114 -0.01073 1.89865 A6 1.86022 0.00012 0.00000 -0.00073 -0.00149 1.85873 A7 2.11501 -0.00078 0.00000 -0.02700 -0.02575 2.08926 A8 2.02823 0.00034 0.00000 -0.00447 -0.00530 2.02294 A9 1.40931 -0.00031 0.00000 0.00115 0.00024 1.40955 A10 2.10198 0.00046 0.00000 0.01142 0.00836 2.11034 A11 2.12695 0.00032 0.00000 0.06015 0.05883 2.18578 A12 1.41073 0.00006 0.00000 0.00341 0.00529 1.41603 A13 2.07036 0.00131 0.00000 0.03018 0.03127 2.10164 A14 2.02373 -0.00019 0.00000 -0.00512 -0.00462 2.01911 A15 1.46379 -0.00008 0.00000 0.02576 0.02747 1.49125 A16 2.08484 -0.00053 0.00000 -0.00726 -0.00960 2.07524 A17 2.19538 -0.00130 0.00000 -0.04769 -0.05103 2.14435 A18 1.45613 0.00011 0.00000 -0.01598 -0.01475 1.44139 A19 1.97853 0.00174 0.00000 -0.00031 -0.00242 1.97611 A20 1.91049 -0.00020 0.00000 0.00748 0.00914 1.91963 A21 1.91180 -0.00091 0.00000 -0.00824 -0.00863 1.90317 A22 1.87443 -0.00079 0.00000 -0.00477 -0.00450 1.86993 A23 1.92347 -0.00018 0.00000 0.00365 0.00465 1.92812 A24 1.86111 0.00026 0.00000 0.00260 0.00231 1.86342 A25 1.74071 0.00155 0.00000 0.02025 0.01925 1.75997 A26 2.09492 0.00177 0.00000 0.03646 0.03709 2.13202 A27 2.07305 -0.00163 0.00000 -0.00434 -0.00551 2.06755 A28 2.10396 -0.00009 0.00000 -0.03138 -0.03105 2.07292 A29 2.06810 -0.00053 0.00000 -0.01860 -0.01932 2.04878 A30 2.11250 -0.00121 0.00000 0.00451 0.00476 2.11726 A31 2.08665 0.00178 0.00000 0.01807 0.01809 2.10473 A32 1.85356 0.00120 0.00000 0.00115 0.00244 1.85599 A33 2.21487 -0.00097 0.00000 -0.01907 -0.02223 2.19264 A34 2.06677 0.00113 0.00000 0.00352 0.00596 2.07273 A35 1.88298 -0.00027 0.00000 -0.00870 -0.01008 1.87291 A36 2.26374 0.00031 0.00000 -0.02236 -0.03325 2.23048 A37 2.12393 -0.00019 0.00000 0.00412 0.00189 2.12582 A38 2.35731 -0.00011 0.00000 -0.00565 -0.00584 2.35147 A39 1.89956 0.00040 0.00000 0.00332 0.00369 1.90325 A40 2.02573 -0.00028 0.00000 0.00249 0.00227 2.02800 A41 2.34125 0.00055 0.00000 0.00643 0.00675 2.34799 A42 1.90646 -0.00042 0.00000 0.00107 0.00025 1.90671 A43 2.03546 -0.00013 0.00000 -0.00736 -0.00704 2.02841 A44 1.09633 0.00519 0.00000 -0.04313 -0.04309 1.05324 A45 1.05490 -0.00064 0.00000 -0.01344 -0.01346 1.04145 A46 1.38022 0.00116 0.00000 -0.20141 -0.20479 1.17543 A47 2.01491 0.00108 0.00000 -0.09904 -0.11152 1.90339 A48 1.88204 -0.00091 0.00000 0.00324 0.00365 1.88569 D1 -0.43683 -0.00002 0.00000 -0.06933 -0.07009 -0.50693 D2 2.99616 -0.00017 0.00000 0.00352 0.00204 2.99820 D3 1.68857 0.00003 0.00000 -0.00241 -0.00577 1.68280 D4 1.67502 0.00028 0.00000 -0.05851 -0.05762 1.61739 D5 -1.17517 0.00013 0.00000 0.01434 0.01451 -1.16067 D6 -2.48276 0.00033 0.00000 0.00841 0.00670 -2.47607 D7 -2.58763 0.00012 0.00000 -0.05514 -0.05529 -2.64292 D8 0.84537 -0.00003 0.00000 0.01771 0.01684 0.86220 D9 -0.46222 0.00017 0.00000 0.01178 0.00903 -0.45320 D10 -0.12963 0.00086 0.00000 0.06053 0.06094 -0.06868 D11 1.96254 0.00086 0.00000 0.05951 0.06004 2.02258 D12 -2.28581 0.00054 0.00000 0.06221 0.06307 -2.22274 D13 -2.22777 0.00038 0.00000 0.04607 0.04625 -2.18152 D14 -0.13560 0.00038 0.00000 0.04505 0.04534 -0.09026 D15 1.89923 0.00006 0.00000 0.04775 0.04838 1.94760 D16 2.02723 0.00021 0.00000 0.05171 0.05133 2.07856 D17 -2.16379 0.00021 0.00000 0.05068 0.05043 -2.11336 D18 -0.12896 -0.00010 0.00000 0.05339 0.05346 -0.07550 D19 0.51475 0.00061 0.00000 -0.00680 -0.00376 0.51098 D20 -1.68108 0.00053 0.00000 -0.00058 0.00416 -1.67692 D21 2.54686 0.00051 0.00000 0.00258 0.00488 2.55174 D22 -2.77487 -0.00068 0.00000 0.05494 0.05442 -2.72045 D23 0.52638 -0.00103 0.00000 0.05268 0.05350 0.57988 D24 0.06313 -0.00055 0.00000 -0.02394 -0.02402 0.03911 D25 -2.91880 -0.00090 0.00000 -0.02620 -0.02494 -2.94374 D26 1.78201 0.00008 0.00000 0.03020 0.03231 1.81432 D27 -1.19992 -0.00026 0.00000 0.02794 0.03139 -1.16853 D28 0.27044 0.00030 0.00000 -0.00668 -0.00505 0.26539 D29 -1.95952 -0.00058 0.00000 -0.05801 -0.05881 -2.01834 D30 2.38386 -0.00077 0.00000 -0.02704 -0.02434 2.35952 D31 0.15390 -0.00165 0.00000 -0.07837 -0.07810 0.07580 D32 -1.80052 -0.00012 0.00000 -0.00075 0.00200 -1.79852 D33 2.25271 -0.00100 0.00000 -0.05208 -0.05176 2.20094 D34 0.63880 -0.00005 0.00000 -0.01360 -0.01260 0.62620 D35 -1.47380 -0.00035 0.00000 -0.01949 -0.01945 -1.49325 D36 2.78858 -0.00012 0.00000 -0.02183 -0.02210 2.76647 D37 -2.97935 0.00103 0.00000 0.02195 0.02282 -2.95653 D38 1.19123 0.00074 0.00000 0.01605 0.01597 1.20720 D39 -0.82957 0.00096 0.00000 0.01371 0.01331 -0.81626 D40 -1.58980 0.00115 0.00000 0.01816 0.02105 -1.56875 D41 2.58079 0.00085 0.00000 0.01227 0.01420 2.59498 D42 0.55998 0.00108 0.00000 0.00993 0.01154 0.57152 D43 -0.60122 0.00049 0.00000 0.00169 0.00025 -0.60097 D44 2.73209 0.00005 0.00000 -0.02394 -0.02378 2.70831 D45 3.03385 -0.00075 0.00000 -0.03621 -0.03815 2.99569 D46 0.08397 -0.00119 0.00000 -0.06184 -0.06218 0.02178 D47 1.21545 0.00056 0.00000 0.02988 0.02729 1.24274 D48 -1.73443 0.00012 0.00000 0.00425 0.00326 -1.73117 D49 2.02530 0.00011 0.00000 -0.05574 -0.05944 1.96586 D50 -0.08825 -0.00109 0.00000 -0.09936 -0.10279 -0.19105 D51 -2.21427 -0.00009 0.00000 -0.06285 -0.06677 -2.28104 D52 -0.36249 -0.00029 0.00000 0.00629 0.00428 -0.35820 D53 0.67196 -0.00019 0.00000 -0.20523 -0.19921 0.47275 D54 0.00852 0.00022 0.00000 -0.02575 -0.02567 -0.01715 D55 2.96131 0.00032 0.00000 -0.00196 -0.00328 2.95803 D56 -2.97256 -0.00030 0.00000 -0.03443 -0.03291 -3.00547 D57 -0.01977 -0.00020 0.00000 -0.01064 -0.01053 -0.03030 D58 -0.01297 0.00023 0.00000 0.01236 0.01200 -0.00096 D59 2.95806 -0.00081 0.00000 -0.16856 -0.16490 2.79316 D60 -2.57718 -0.00270 0.00000 0.03500 0.03172 -2.54545 D61 0.39385 -0.00375 0.00000 -0.14592 -0.14518 0.24867 D62 -3.13096 -0.00034 0.00000 0.01628 0.01630 -3.11466 D63 0.01840 -0.00031 0.00000 -0.00559 -0.00522 0.01318 D64 -0.50867 0.00147 0.00000 -0.01287 -0.01277 -0.52144 D65 2.64068 0.00150 0.00000 -0.03473 -0.03429 2.60639 D66 -2.01698 0.00442 0.00000 -0.02129 -0.01649 -2.03347 D67 1.76308 0.00128 0.00000 0.00567 0.00800 1.77109 D68 3.10553 0.00021 0.00000 -0.01009 -0.01062 3.09490 D69 0.00361 -0.00009 0.00000 -0.01532 -0.01513 -0.01152 D70 0.11802 0.00109 0.00000 0.15633 0.15743 0.27545 D71 -2.98389 0.00080 0.00000 0.15111 0.15292 -2.83097 D72 1.66387 -0.00058 0.00000 0.19277 0.19264 1.85651 D73 0.79826 0.00005 0.00000 0.30381 0.29569 1.09395 D74 -1.66873 -0.00174 0.00000 -0.01136 -0.00887 -1.67760 D75 -2.53434 -0.00112 0.00000 0.09967 0.09418 -2.44016 D76 0.00809 -0.00011 0.00000 0.01155 0.01171 0.01980 D77 -3.10231 -0.00034 0.00000 0.00766 0.00836 -3.09395 D78 -0.01621 0.00028 0.00000 -0.00396 -0.00424 -0.02045 D79 3.13162 0.00030 0.00000 -0.02157 -0.02141 3.11021 Item Value Threshold Converged? Maximum Force 0.014755 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.283804 0.001800 NO RMS Displacement 0.078150 0.001200 NO Predicted change in Energy=-4.136435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479553 0.612573 0.296426 2 6 0 0.346328 -0.006675 -0.452186 3 6 0 0.182365 2.698211 -0.256401 4 6 0 1.363443 2.122009 0.452658 5 1 0 1.528802 0.135934 1.314042 6 1 0 2.450634 0.375720 -0.213755 7 1 0 1.259769 2.389244 1.540944 8 1 0 2.311272 2.601665 0.090364 9 6 0 -0.924771 0.590415 -0.410176 10 1 0 -1.846967 0.018159 -0.592054 11 6 0 -1.004758 1.997766 -0.319279 12 1 0 -1.966951 2.514148 -0.456627 13 1 0 0.156275 3.799957 -0.325571 14 1 0 0.463148 -1.072959 -0.707543 15 6 0 0.822816 2.217322 -2.171335 16 6 0 0.943094 0.810845 -2.296199 17 6 0 -0.200546 0.340851 -3.118941 18 6 0 -0.406267 2.602860 -2.927896 19 1 0 1.652658 2.924526 -2.122239 20 1 0 1.833949 0.201606 -2.150555 21 8 0 -0.555050 -0.741301 -3.558791 22 8 0 -0.964817 3.660422 -3.171790 23 8 0 -1.000812 1.446291 -3.467885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492678 0.000000 3 C 2.517578 2.716915 0.000000 4 C 1.521935 2.526769 1.493224 0.000000 5 H 1.124790 2.130292 3.293091 2.171134 0.000000 6 H 1.122222 2.152017 3.246664 2.162317 1.800399 7 H 2.180296 3.247671 2.118185 1.125402 2.280629 8 H 2.165804 3.310408 2.159123 1.122366 2.861727 9 C 2.506103 1.404982 2.385834 2.885513 3.033068 10 H 3.494061 2.197891 3.378392 3.977982 3.878517 11 C 2.910267 2.420926 1.379796 2.493932 3.543033 12 H 4.007676 3.421379 2.166455 3.474492 4.583826 13 H 3.506760 3.813476 1.104223 2.208711 4.242314 14 H 2.209536 1.102640 3.808424 3.516307 2.585314 15 C 3.016019 2.851084 2.075670 2.680802 4.120492 16 C 2.654959 2.103534 2.881256 3.074420 3.719194 17 C 3.815927 2.744345 3.727990 4.286596 4.762770 18 C 4.232471 3.674945 2.737237 3.845937 5.274870 19 H 3.350378 3.617668 2.386281 2.712522 4.427146 20 H 2.506433 2.267346 3.542399 3.268951 3.478629 21 O 4.564568 3.317100 4.824915 5.288750 5.371823 22 O 5.224256 4.750048 3.277403 4.574291 6.225982 23 O 4.584467 3.608371 3.644289 4.627845 5.566220 6 7 8 9 10 6 H 0.000000 7 H 2.924279 0.000000 8 H 2.250942 1.804152 0.000000 9 C 3.387924 3.437277 3.842869 0.000000 10 H 4.329011 4.452363 4.942788 1.100455 0.000000 11 C 3.818625 2.956647 3.395372 1.412550 2.168541 12 H 4.913951 3.797053 4.313936 2.188389 2.502539 13 H 4.123346 2.586830 2.500584 3.387769 4.287889 14 H 2.508505 4.204420 4.189878 2.186678 2.557442 15 C 3.142198 3.741858 2.734685 2.966913 3.802393 16 C 2.607409 4.161165 3.282473 2.663567 3.364060 17 C 3.933202 5.295561 4.660488 2.814995 3.033149 18 C 4.526433 4.774080 4.061393 3.264613 3.769941 19 H 3.282604 3.722875 2.331013 3.875872 4.799564 20 H 2.040051 4.329273 3.318108 3.284909 4.001465 21 O 4.633695 6.253093 5.719052 3.438595 3.323757 22 O 5.586103 5.364191 4.742929 4.129536 4.549650 23 O 4.862916 5.575639 4.996591 3.176144 3.320534 11 12 13 14 15 11 C 0.000000 12 H 1.100605 0.000000 13 H 2.143811 2.485672 0.000000 14 H 3.425616 4.340009 4.897487 0.000000 15 C 2.611196 3.288028 2.521082 3.619116 0.000000 16 C 3.018463 3.841045 3.665685 2.510556 1.417123 17 C 3.351154 3.864107 4.460454 2.873010 2.338028 18 C 2.743941 2.924171 2.919176 4.381495 1.493877 19 H 3.342366 4.005527 2.496710 4.404110 1.091415 20 H 3.825967 4.760681 4.369587 2.363449 2.255202 21 O 4.266048 4.713262 5.619850 3.045708 3.546407 22 O 3.301945 3.112929 3.062234 5.524174 2.505809 23 O 3.196539 3.337877 4.093010 4.013637 2.366675 16 17 18 19 20 16 C 0.000000 17 C 1.485164 0.000000 18 C 2.330480 2.279365 0.000000 19 H 2.236379 3.332141 2.234217 0.000000 20 H 1.089040 2.257506 3.374737 2.729096 0.000000 21 O 2.499546 1.220735 3.406403 4.513972 2.929081 22 O 3.539333 3.406825 1.220615 2.914494 4.565022 23 O 2.356991 1.408611 1.408092 3.322175 3.364590 21 22 23 21 O 0.000000 22 O 4.437662 0.000000 23 O 2.234396 2.234132 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 -2.340371 0.849196 -0.454258 2 6 0 -1.205894 1.375898 0.360379 3 6 0 -1.302113 -1.336652 0.240211 4 6 0 -2.427319 -0.670029 -0.480375 5 1 0 -3.296257 1.269398 -0.036088 6 1 0 -2.261587 1.224824 -1.508810 7 1 0 -3.382071 -1.009160 0.009490 8 1 0 -2.470123 -1.016109 -1.547194 9 6 0 -0.733311 0.635294 1.456803 10 1 0 -0.202378 1.107251 2.297260 11 6 0 -0.775439 -0.774807 1.385104 12 1 0 -0.262181 -1.389627 2.140017 13 1 0 -1.220995 -2.428334 0.095431 14 1 0 -1.025408 2.461381 0.289908 15 6 0 0.195037 -0.676717 -1.037064 16 6 0 0.252241 0.739087 -1.015545 17 6 0 1.459833 1.120808 -0.239838 18 6 0 1.381693 -1.157054 -0.267132 19 1 0 -0.176403 -1.285530 -1.863238 20 1 0 -0.240775 1.437326 -1.690383 21 8 0 1.997434 2.178417 0.047640 22 8 0 1.835175 -2.256111 0.009141 23 8 0 2.106397 -0.047501 0.208706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2650703 0.8924575 0.6678480 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5726927772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.018063 -0.014403 0.012783 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.483644566808E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.000118068 -0.000390462 0.005410483 2 6 -0.004319290 0.009621934 -0.004308626 3 6 0.024998094 0.013198720 -0.006850922 4 6 -0.001371135 -0.000188590 0.001357776 5 1 -0.000513258 -0.000076005 0.000362293 6 1 0.001180479 -0.001952112 0.001120271 7 1 0.000673494 -0.001072974 0.000309856 8 1 -0.000816107 0.001456207 -0.000094725 9 6 -0.003472811 0.019838792 0.004820090 10 1 0.002320567 -0.002001277 -0.000242632 11 6 -0.018041264 -0.040929145 0.001092551 12 1 -0.000135754 -0.001061546 0.000721390 13 1 0.001307470 0.000820155 -0.000567244 14 1 -0.002589296 -0.000424522 0.001883988 15 6 -0.003491177 0.007366124 -0.000053903 16 6 -0.007565430 -0.007341428 0.013576444 17 6 0.002921488 0.001488672 -0.005381069 18 6 0.001608095 -0.000341874 -0.003727816 19 1 0.003005961 0.000400706 0.000790964 20 1 0.006445241 0.001769426 -0.011305205 21 8 -0.001001147 -0.000952228 0.000824732 22 8 -0.000542403 0.000327824 0.000159209 23 8 -0.000483748 0.000443602 0.000102096 ------------------------------------------------------------------- Cartesian Forces: Max 0.040929145 RMS 0.007689040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026814497 RMS 0.003324919 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.20376 -0.01162 0.00511 0.00734 0.00843 Eigenvalues --- 0.01150 0.01294 0.01383 0.01644 0.01923 Eigenvalues --- 0.02134 0.02248 0.02556 0.02806 0.03109 Eigenvalues --- 0.03356 0.03440 0.03597 0.03945 0.04238 Eigenvalues --- 0.04336 0.04515 0.04719 0.04914 0.05047 Eigenvalues --- 0.05528 0.05814 0.06512 0.06878 0.07401 Eigenvalues --- 0.07897 0.08429 0.09050 0.11859 0.12400 Eigenvalues --- 0.12501 0.16158 0.16743 0.22377 0.23996 Eigenvalues --- 0.25686 0.26325 0.27640 0.29419 0.29981 Eigenvalues --- 0.31496 0.31746 0.32014 0.32425 0.32968 Eigenvalues --- 0.33939 0.34039 0.35115 0.36451 0.37138 Eigenvalues --- 0.39589 0.40187 0.41614 0.46713 0.51604 Eigenvalues --- 0.70455 1.19056 1.20191 Eigenvectors required to have negative eigenvalues: R7 A44 R11 R16 D66 1 0.35370 0.34763 0.30001 0.27850 0.27123 A46 R18 D60 D65 R9 1 0.20824 -0.19850 -0.18972 0.17787 -0.17719 RFO step: Lambda0=6.664014526D-04 Lambda=-1.97730803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.08468994 RMS(Int)= 0.00483497 Iteration 2 RMS(Cart)= 0.00558960 RMS(Int)= 0.00177432 Iteration 3 RMS(Cart)= 0.00002634 RMS(Int)= 0.00177418 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00177418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82075 0.00228 0.00000 -0.01799 -0.01811 2.80265 R2 2.87604 -0.00084 0.00000 0.00266 0.00268 2.87872 R3 2.12555 0.00034 0.00000 0.00147 0.00147 2.12702 R4 2.12069 0.00089 0.00000 -0.00027 -0.00011 2.12058 R5 2.65503 -0.00383 0.00000 0.01768 0.01697 2.67200 R6 2.08369 -0.00030 0.00000 -0.00317 -0.00317 2.08052 R7 4.28466 0.00473 0.00000 0.13452 0.13352 4.41819 R8 2.82178 -0.00142 0.00000 -0.00709 -0.00706 2.81473 R9 2.60744 0.02681 0.00000 0.10683 0.10717 2.71460 R10 2.08668 0.00082 0.00000 -0.00764 -0.00764 2.07904 R11 4.50942 -0.00087 0.00000 0.07607 0.07682 4.58623 R12 2.12670 -0.00002 0.00000 0.00111 0.00111 2.12781 R13 2.12097 -0.00004 0.00000 -0.00018 -0.00018 2.12078 R14 3.85514 0.00170 0.00000 0.04220 0.04243 3.89756 R15 2.07956 -0.00086 0.00000 0.00179 0.00179 2.08135 R16 2.66933 -0.02419 0.00000 -0.08580 -0.08620 2.58314 R17 2.07984 -0.00047 0.00000 -0.00060 -0.00060 2.07924 R18 2.67797 0.00378 0.00000 0.00382 0.00562 2.68360 R19 2.82302 0.00107 0.00000 -0.00160 -0.00250 2.82052 R20 2.06247 0.00167 0.00000 0.00973 0.00929 2.07177 R21 2.80655 0.00081 0.00000 0.01308 0.01478 2.82133 R22 2.05799 0.00131 0.00000 -0.00327 -0.00236 2.05563 R23 2.30685 0.00084 0.00000 0.00015 0.00015 2.30701 R24 2.66189 0.00060 0.00000 -0.01106 -0.01141 2.65048 R25 2.30663 0.00050 0.00000 0.00006 0.00006 2.30668 R26 2.66091 0.00025 0.00000 -0.00313 -0.00508 2.65583 A1 1.98779 -0.00044 0.00000 -0.01003 -0.00994 1.97785 A2 1.88723 -0.00068 0.00000 -0.00468 -0.00521 1.88202 A3 1.91918 0.00060 0.00000 0.00812 0.00821 1.92739 A4 1.90789 0.00070 0.00000 0.00457 0.00522 1.91311 A5 1.89865 -0.00017 0.00000 0.00615 0.00570 1.90435 A6 1.85873 0.00002 0.00000 -0.00387 -0.00371 1.85503 A7 2.08926 0.00244 0.00000 0.00445 0.00412 2.09338 A8 2.02294 -0.00020 0.00000 -0.00320 -0.00408 2.01886 A9 1.40955 -0.00091 0.00000 -0.01025 -0.01077 1.39878 A10 2.11034 -0.00323 0.00000 -0.02696 -0.02824 2.08209 A11 2.18578 0.00241 0.00000 0.05684 0.05595 2.24173 A12 1.41603 0.00104 0.00000 0.01995 0.02092 1.43695 A13 2.10164 -0.00484 0.00000 -0.03305 -0.03249 2.06915 A14 2.01911 0.00036 0.00000 0.02008 0.02023 2.03934 A15 1.49125 0.00282 0.00000 0.00573 0.00431 1.49556 A16 2.07524 0.00370 0.00000 0.02540 0.02457 2.09981 A17 2.14435 0.00149 0.00000 -0.00070 -0.00058 2.14377 A18 1.44139 -0.00234 0.00000 -0.02537 -0.02439 1.41700 A19 1.97611 -0.00213 0.00000 0.00698 0.00594 1.98205 A20 1.91963 -0.00140 0.00000 -0.01481 -0.01439 1.90525 A21 1.90317 0.00291 0.00000 0.00936 0.00957 1.91274 A22 1.86993 0.00250 0.00000 0.00797 0.00866 1.87860 A23 1.92812 -0.00140 0.00000 -0.00791 -0.00798 1.92014 A24 1.86342 -0.00044 0.00000 -0.00247 -0.00259 1.86083 A25 1.75997 0.00030 0.00000 0.02192 0.02097 1.78094 A26 2.13202 -0.00381 0.00000 -0.06102 -0.06065 2.07136 A27 2.06755 0.00173 0.00000 -0.00638 -0.00741 2.06013 A28 2.07292 0.00202 0.00000 0.06966 0.07015 2.14307 A29 2.04878 0.00119 0.00000 0.01092 0.01098 2.05975 A30 2.11726 0.00038 0.00000 -0.03085 -0.03083 2.08643 A31 2.10473 -0.00163 0.00000 0.02114 0.02098 2.12571 A32 1.85599 -0.00093 0.00000 0.00232 0.00581 1.86181 A33 2.19264 0.00220 0.00000 0.04407 0.04180 2.23444 A34 2.07273 -0.00183 0.00000 -0.03992 -0.04059 2.03213 A35 1.87291 -0.00006 0.00000 -0.01118 -0.01644 1.85647 A36 2.23048 -0.00071 0.00000 -0.03054 -0.04216 2.18833 A37 2.12582 -0.00021 0.00000 -0.03482 -0.04657 2.07925 A38 2.35147 0.00010 0.00000 -0.00755 -0.00908 2.34239 A39 1.90325 -0.00009 0.00000 0.00796 0.01100 1.91424 A40 2.02800 0.00000 0.00000 -0.00017 -0.00169 2.02631 A41 2.34799 -0.00006 0.00000 0.00292 0.00333 2.35133 A42 1.90671 0.00044 0.00000 0.00405 0.00321 1.90991 A43 2.02841 -0.00038 0.00000 -0.00701 -0.00659 2.02182 A44 1.05324 -0.00112 0.00000 0.07487 0.07325 1.12649 A45 1.04145 0.00002 0.00000 -0.02839 -0.02778 1.01367 A46 1.17543 -0.00033 0.00000 -0.08687 -0.08766 1.08778 A47 1.90339 0.00028 0.00000 -0.04366 -0.04846 1.85494 A48 1.88569 0.00062 0.00000 -0.00328 -0.00383 1.88186 D1 -0.50693 -0.00281 0.00000 -0.06420 -0.06448 -0.57141 D2 2.99820 0.00074 0.00000 0.01553 0.01519 3.01339 D3 1.68280 -0.00002 0.00000 -0.00278 -0.00423 1.67857 D4 1.61739 -0.00271 0.00000 -0.06835 -0.06803 1.54936 D5 -1.16067 0.00085 0.00000 0.01138 0.01164 -1.14902 D6 -2.47607 0.00009 0.00000 -0.00693 -0.00778 -2.48385 D7 -2.64292 -0.00274 0.00000 -0.07121 -0.07098 -2.71391 D8 0.86220 0.00082 0.00000 0.00851 0.00869 0.87089 D9 -0.45320 0.00006 0.00000 -0.00980 -0.01074 -0.46393 D10 -0.06868 -0.00150 0.00000 0.03199 0.03139 -0.03729 D11 2.02258 -0.00073 0.00000 0.03639 0.03621 2.05879 D12 -2.22274 -0.00036 0.00000 0.03041 0.03038 -2.19236 D13 -2.18152 -0.00084 0.00000 0.04146 0.04099 -2.14053 D14 -0.09026 -0.00006 0.00000 0.04585 0.04582 -0.04444 D15 1.94760 0.00030 0.00000 0.03987 0.03998 1.98758 D16 2.07856 -0.00115 0.00000 0.04016 0.03935 2.11790 D17 -2.11336 -0.00038 0.00000 0.04455 0.04417 -2.06919 D18 -0.07550 -0.00002 0.00000 0.03857 0.03833 -0.03717 D19 0.51098 0.00026 0.00000 0.02417 0.02536 0.53634 D20 -1.67692 0.00052 0.00000 0.02710 0.02839 -1.64852 D21 2.55174 -0.00023 0.00000 0.02067 0.02134 2.57308 D22 -2.72045 0.00231 0.00000 0.06774 0.06692 -2.65353 D23 0.57988 0.00258 0.00000 0.04458 0.04489 0.62478 D24 0.03911 -0.00070 0.00000 -0.01059 -0.01020 0.02891 D25 -2.94374 -0.00044 0.00000 -0.03375 -0.03222 -2.97597 D26 1.81432 -0.00011 0.00000 0.03843 0.03807 1.85239 D27 -1.16853 0.00016 0.00000 0.01527 0.01604 -1.15249 D28 0.26539 -0.00010 0.00000 0.00617 0.00675 0.27214 D29 -2.01834 -0.00089 0.00000 -0.05389 -0.05523 -2.07357 D30 2.35952 0.00281 0.00000 0.01680 0.01730 2.37683 D31 0.07580 0.00202 0.00000 -0.04326 -0.04468 0.03112 D32 -1.79852 0.00015 0.00000 0.01217 0.01389 -1.78463 D33 2.20094 -0.00064 0.00000 -0.04790 -0.04810 2.15284 D34 0.62620 -0.00044 0.00000 -0.01484 -0.01454 0.61167 D35 -1.49325 0.00092 0.00000 -0.00613 -0.00620 -1.49945 D36 2.76647 0.00077 0.00000 -0.00355 -0.00378 2.76269 D37 -2.95653 -0.00127 0.00000 0.02192 0.02233 -2.93420 D38 1.20720 0.00010 0.00000 0.03063 0.03066 1.23786 D39 -0.81626 -0.00006 0.00000 0.03321 0.03308 -0.78317 D40 -1.56875 -0.00254 0.00000 -0.00709 -0.00657 -1.57532 D41 2.59498 -0.00117 0.00000 0.00162 0.00176 2.59674 D42 0.57152 -0.00133 0.00000 0.00420 0.00418 0.57571 D43 -0.60097 -0.00186 0.00000 -0.01023 -0.01062 -0.61159 D44 2.70831 -0.00124 0.00000 -0.02057 -0.02039 2.68792 D45 2.99569 -0.00009 0.00000 -0.04619 -0.04704 2.94865 D46 0.02178 0.00053 0.00000 -0.05653 -0.05681 -0.03502 D47 1.24274 -0.00070 0.00000 -0.03019 -0.03164 1.21110 D48 -1.73117 -0.00008 0.00000 -0.04054 -0.04141 -1.77258 D49 1.96586 0.00149 0.00000 -0.03753 -0.03952 1.92634 D50 -0.19105 0.00494 0.00000 -0.00058 -0.00237 -0.19342 D51 -2.28104 0.00170 0.00000 -0.01418 -0.01577 -2.29681 D52 -0.35820 0.00002 0.00000 -0.00711 -0.00779 -0.36599 D53 0.47275 -0.00077 0.00000 -0.12025 -0.11901 0.35373 D54 -0.01715 0.00031 0.00000 0.00226 0.00208 -0.01507 D55 2.95803 -0.00010 0.00000 0.00727 0.00683 2.96485 D56 -3.00547 0.00111 0.00000 -0.00826 -0.00848 -3.01395 D57 -0.03030 0.00070 0.00000 -0.00324 -0.00373 -0.03403 D58 -0.00096 0.00047 0.00000 0.01326 0.01293 0.01196 D59 2.79316 -0.00259 0.00000 -0.23038 -0.22965 2.56351 D60 -2.54545 0.00225 0.00000 0.01967 0.01801 -2.52744 D61 0.24867 -0.00081 0.00000 -0.22398 -0.22456 0.02411 D62 -3.11466 -0.00038 0.00000 -0.00326 -0.00314 -3.11780 D63 0.01318 -0.00004 0.00000 -0.00740 -0.00732 0.00586 D64 -0.52144 -0.00041 0.00000 0.02366 0.02358 -0.49786 D65 2.60639 -0.00007 0.00000 0.01952 0.01940 2.62579 D66 -2.03347 0.00285 0.00000 0.11920 0.12150 -1.91197 D67 1.77109 0.00432 0.00000 0.10892 0.10954 1.88063 D68 3.09490 -0.00023 0.00000 -0.00563 -0.00510 3.08981 D69 -0.01152 -0.00075 0.00000 -0.01510 -0.01481 -0.02633 D70 0.27545 0.00273 0.00000 0.21961 0.21883 0.49429 D71 -2.83097 0.00221 0.00000 0.21014 0.20912 -2.62185 D72 1.85651 0.00078 0.00000 0.12429 0.12054 1.97705 D73 1.09395 0.00133 0.00000 0.20418 0.19927 1.29322 D74 -1.67760 -0.00267 0.00000 -0.14674 -0.14447 -1.82207 D75 -2.44016 -0.00212 0.00000 -0.06685 -0.06574 -2.50590 D76 0.01980 0.00073 0.00000 0.01035 0.01025 0.03006 D77 -3.09395 0.00031 0.00000 0.00306 0.00273 -3.09122 D78 -0.02045 -0.00044 0.00000 -0.00198 -0.00192 -0.02237 D79 3.11021 -0.00017 0.00000 -0.00520 -0.00515 3.10506 Item Value Threshold Converged? Maximum Force 0.026814 0.000450 NO RMS Force 0.003325 0.000300 NO Maximum Displacement 0.490662 0.001800 NO RMS Displacement 0.086694 0.001200 NO Predicted change in Energy=-1.230781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469020 0.603332 0.293765 2 6 0 0.315974 0.031476 -0.443147 3 6 0 0.180535 2.720297 -0.166217 4 6 0 1.380029 2.113237 0.475089 5 1 0 1.516075 0.103922 1.301377 6 1 0 2.430564 0.351907 -0.227267 7 1 0 1.336314 2.351505 1.574712 8 1 0 2.312823 2.595452 0.079040 9 6 0 -0.965971 0.612708 -0.308689 10 1 0 -1.852866 -0.026056 -0.444645 11 6 0 -1.045053 1.971066 -0.177831 12 1 0 -2.006134 2.503847 -0.233488 13 1 0 0.161386 3.817431 -0.245776 14 1 0 0.399333 -1.034284 -0.706448 15 6 0 0.784754 2.231423 -2.215733 16 6 0 0.906144 0.817401 -2.265541 17 6 0 -0.163539 0.335557 -3.188909 18 6 0 -0.366130 2.593659 -3.094353 19 1 0 1.585371 2.975321 -2.128713 20 1 0 1.839679 0.262716 -2.201303 21 8 0 -0.483138 -0.759578 -3.623563 22 8 0 -0.892732 3.642009 -3.431438 23 8 0 -0.919271 1.425242 -3.645712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483096 0.000000 3 C 2.520579 2.706435 0.000000 4 C 1.523355 2.511792 1.489490 0.000000 5 H 1.125570 2.118692 3.283735 2.176834 0.000000 6 H 1.122165 2.149598 3.267358 2.167767 1.798482 7 H 2.171301 3.239658 2.121949 1.125990 2.271267 8 H 2.174087 3.291513 2.149974 1.122271 2.887324 9 C 2.508430 1.413963 2.403478 2.893028 3.001954 10 H 3.460680 2.169603 3.428512 3.984231 3.796742 11 C 2.900632 2.384281 1.436505 2.515460 3.497665 12 H 3.995829 3.398346 2.198385 3.481487 4.530055 13 H 3.511616 3.794246 1.100182 2.215630 4.244881 14 H 2.196916 1.100964 3.799552 3.502097 2.563979 15 C 3.068629 2.863840 2.191939 2.758413 4.175063 16 C 2.629201 2.070530 2.924839 3.068356 3.688356 17 C 3.855641 2.803855 3.865494 4.355184 4.799732 18 C 4.336879 3.749525 2.981420 4.002598 5.391097 19 H 3.392384 3.621978 2.426931 2.750479 4.473841 20 H 2.545342 2.338003 3.596392 3.286149 3.521179 21 O 4.584092 3.373335 4.950074 5.340731 5.384935 22 O 5.356171 4.840123 3.558528 4.771114 6.381218 23 O 4.679631 3.704704 3.872161 4.768764 5.670140 6 7 8 9 10 6 H 0.000000 7 H 2.905668 0.000000 8 H 2.267418 1.802808 0.000000 9 C 3.407506 3.445451 3.851247 0.000000 10 H 4.305564 4.461106 4.949699 1.101402 0.000000 11 C 3.834584 2.981116 3.425080 1.366937 2.170772 12 H 4.931042 3.803256 4.331219 2.159630 2.543322 13 H 4.142387 2.616023 2.495480 3.397815 4.343864 14 H 2.505402 4.188698 4.177729 2.175971 2.481425 15 C 3.193003 3.832246 2.780916 3.053211 3.897436 16 C 2.587489 4.157651 3.261483 2.715876 3.411630 17 C 3.937126 5.385694 4.681772 3.002729 3.242773 18 C 4.589895 4.975653 4.152977 3.470433 4.011763 19 H 3.348455 3.763845 2.355347 3.924764 4.864753 20 H 2.062503 4.344503 3.296284 3.402375 4.099284 21 O 4.610844 6.325449 5.725635 3.620040 3.538323 22 O 5.668843 5.629883 4.867681 4.351275 4.826747 23 O 4.905019 5.761810 5.068491 3.434839 3.636578 11 12 13 14 15 11 C 0.000000 12 H 1.100286 0.000000 13 H 2.206621 2.534521 0.000000 14 H 3.376065 4.304455 4.879342 0.000000 15 C 2.751186 3.434031 2.604753 3.618195 0.000000 16 C 3.081663 3.931247 3.692464 2.473128 1.420097 17 C 3.538156 4.102579 4.570673 2.890658 2.332518 18 C 3.058539 3.298822 3.144882 4.410215 1.492556 19 H 3.425434 4.088162 2.506458 4.416611 1.096332 20 H 3.915939 4.866748 4.390530 2.447732 2.233581 21 O 4.432295 4.945914 5.724846 3.060029 3.540569 22 O 3.660766 3.572389 3.360115 5.564415 2.506322 23 O 3.512826 3.740045 4.295340 4.053055 2.366108 16 17 18 19 20 16 C 0.000000 17 C 1.492985 0.000000 18 C 2.336815 2.269143 0.000000 19 H 2.266427 3.339320 2.210539 0.000000 20 H 1.087791 2.234626 3.331131 2.725467 0.000000 21 O 2.502238 1.220815 3.396756 4.523580 2.909190 22 O 3.545939 3.394579 1.220644 2.877943 4.516517 23 O 2.367801 1.402574 1.405404 3.313195 3.324092 21 22 23 21 O 0.000000 22 O 4.424777 0.000000 23 O 2.228035 2.227257 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 -2.331635 0.832946 -0.578976 2 6 0 -1.254090 1.329574 0.310874 3 6 0 -1.418180 -1.370813 0.234883 4 6 0 -2.443573 -0.686135 -0.600799 5 1 0 -3.303081 1.278331 -0.225660 6 1 0 -2.177363 1.205053 -1.626349 7 1 0 -3.456675 -0.987700 -0.212808 8 1 0 -2.383297 -1.052746 -1.659786 9 6 0 -0.929254 0.619830 1.489872 10 1 0 -0.508645 1.175763 2.342581 11 6 0 -0.999996 -0.744911 1.458368 12 1 0 -0.607771 -1.364816 2.278433 13 1 0 -1.316738 -2.458551 0.104748 14 1 0 -1.055083 2.411259 0.261134 15 6 0 0.289666 -0.713372 -0.971612 16 6 0 0.268748 0.706340 -0.945963 17 6 0 1.494382 1.131899 -0.207230 18 6 0 1.516690 -1.136966 -0.234927 19 1 0 -0.053421 -1.379482 -1.771944 20 1 0 -0.122473 1.344859 -1.734967 21 8 0 1.992177 2.212993 0.064474 22 8 0 2.033372 -2.211432 0.026864 23 8 0 2.202951 0.000649 0.223371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583653 0.8276717 0.6361631 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5185659547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.005221 0.021017 -0.008032 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.488663973886E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.003519401 0.003107439 0.008655587 2 6 0.001887456 0.003331210 -0.019446541 3 6 -0.016713321 -0.020730902 -0.019631755 4 6 -0.001575987 0.001203314 0.000405115 5 1 0.000175243 0.000927286 0.000862395 6 1 0.000998086 -0.001457162 0.000732281 7 1 0.000077211 0.000100656 0.000061921 8 1 -0.000135141 0.000601445 -0.000251274 9 6 0.003721686 -0.014884550 -0.000389047 10 1 -0.001037348 0.002075259 0.000184488 11 6 0.019720241 0.029655246 -0.000037317 12 1 0.000556541 0.000116459 0.001032793 13 1 -0.001361771 -0.000993706 -0.000338422 14 1 -0.001323849 -0.002573046 0.000650751 15 6 -0.006977096 0.016101615 0.014576579 16 6 -0.010258413 -0.007837976 0.010646366 17 6 0.002017358 -0.003848137 -0.000242828 18 6 0.000556831 0.001792961 0.004806700 19 1 0.001772448 -0.004987916 0.001702632 20 1 0.006259322 -0.001330284 -0.004103449 21 8 -0.000541191 -0.001444595 0.000730706 22 8 0.000009146 0.001241207 0.000529152 23 8 -0.001346853 -0.000165823 -0.001136830 ------------------------------------------------------------------- Cartesian Forces: Max 0.029655246 RMS 0.007669966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027680121 RMS 0.004379148 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.19907 -0.01325 0.00618 0.00777 0.00877 Eigenvalues --- 0.01170 0.01357 0.01386 0.01623 0.02097 Eigenvalues --- 0.02118 0.02292 0.02668 0.03012 0.03103 Eigenvalues --- 0.03402 0.03484 0.03625 0.03945 0.04281 Eigenvalues --- 0.04319 0.04490 0.04731 0.04914 0.05040 Eigenvalues --- 0.05731 0.05831 0.06648 0.06966 0.07348 Eigenvalues --- 0.07531 0.08473 0.09051 0.11822 0.12428 Eigenvalues --- 0.12594 0.16292 0.16734 0.21899 0.25560 Eigenvalues --- 0.26063 0.26874 0.27963 0.30001 0.30777 Eigenvalues --- 0.31513 0.31791 0.32017 0.32448 0.33072 Eigenvalues --- 0.33924 0.34318 0.35474 0.36651 0.37213 Eigenvalues --- 0.39451 0.40143 0.41986 0.46802 0.51596 Eigenvalues --- 0.70593 1.19056 1.20191 Eigenvectors required to have negative eigenvalues: R7 A44 R16 R11 D66 1 -0.33050 -0.32625 -0.29303 -0.28048 -0.24691 A46 D60 R18 R9 D72 1 -0.23027 0.20387 0.19947 0.19854 0.17703 RFO step: Lambda0=2.576138428D-03 Lambda=-1.97419388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.04759307 RMS(Int)= 0.00301271 Iteration 2 RMS(Cart)= 0.00442797 RMS(Int)= 0.00125561 Iteration 3 RMS(Cart)= 0.00003647 RMS(Int)= 0.00125551 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00125551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80265 0.00559 0.00000 -0.01707 -0.01820 2.78444 R2 2.87872 -0.00188 0.00000 -0.00466 -0.00450 2.87423 R3 2.12702 0.00037 0.00000 0.00011 0.00011 2.12713 R4 2.12058 0.00285 0.00000 -0.02365 -0.02440 2.09618 R5 2.67200 -0.00249 0.00000 -0.01733 -0.01773 2.65428 R6 2.08052 0.00223 0.00000 0.00389 0.00389 2.08441 R7 4.41819 -0.01334 0.00000 0.07357 0.07355 4.49174 R8 2.81473 -0.00016 0.00000 0.01238 0.01317 2.82789 R9 2.71460 -0.02768 0.00000 -0.10919 -0.10938 2.60522 R10 2.07904 -0.00094 0.00000 0.00182 0.00182 2.08087 R11 4.58623 -0.01617 0.00000 0.00814 0.00926 4.59549 R12 2.12781 0.00008 0.00000 0.00081 0.00081 2.12862 R13 2.12078 0.00023 0.00000 0.00335 0.00335 2.12414 R14 3.89756 0.00238 0.00000 0.07417 0.07372 3.97129 R15 2.08135 -0.00039 0.00000 -0.00065 -0.00065 2.08069 R16 2.58314 0.01108 0.00000 0.07249 0.07186 2.65499 R17 2.07924 -0.00048 0.00000 0.00030 0.00030 2.07954 R18 2.68360 0.01067 0.00000 -0.01424 -0.01370 2.66990 R19 2.82052 -0.00279 0.00000 -0.01887 -0.01895 2.80157 R20 2.07177 0.00020 0.00000 0.01555 0.01586 2.08763 R21 2.82133 -0.00046 0.00000 0.01122 0.01150 2.83283 R22 2.05563 0.00907 0.00000 0.04323 0.04346 2.09909 R23 2.30701 0.00118 0.00000 -0.00044 -0.00044 2.30657 R24 2.65048 0.00369 0.00000 0.00444 0.00429 2.65477 R25 2.30668 0.00092 0.00000 -0.00008 -0.00008 2.30661 R26 2.65583 0.00430 0.00000 0.01033 0.01003 2.66585 A1 1.97785 -0.00372 0.00000 -0.00110 -0.00143 1.97641 A2 1.88202 0.00270 0.00000 0.00020 0.00000 1.88202 A3 1.92739 -0.00066 0.00000 -0.00392 -0.00394 1.92345 A4 1.91311 -0.00024 0.00000 -0.00337 -0.00250 1.91061 A5 1.90435 0.00199 0.00000 0.00076 0.00058 1.90493 A6 1.85503 0.00017 0.00000 0.00801 0.00787 1.86290 A7 2.09338 -0.00159 0.00000 -0.02365 -0.02336 2.07002 A8 2.01886 0.00150 0.00000 0.00834 0.00779 2.02665 A9 1.39878 0.00208 0.00000 0.01976 0.01901 1.41779 A10 2.08209 -0.00006 0.00000 -0.00574 -0.00673 2.07536 A11 2.24173 -0.00164 0.00000 0.02857 0.02850 2.27023 A12 1.43695 0.00063 0.00000 0.00220 0.00318 1.44013 A13 2.06915 0.00458 0.00000 0.00185 0.00147 2.07061 A14 2.03934 -0.00224 0.00000 -0.01023 -0.01084 2.02849 A15 1.49556 -0.00195 0.00000 -0.06388 -0.06275 1.43281 A16 2.09981 -0.00283 0.00000 0.03027 0.02962 2.12943 A17 2.14377 0.00277 0.00000 0.00970 0.00754 2.15131 A18 1.41700 -0.00071 0.00000 -0.00333 -0.00305 1.41395 A19 1.98205 0.00140 0.00000 0.00787 0.00768 1.98973 A20 1.90525 -0.00013 0.00000 0.00134 0.00162 1.90686 A21 1.91274 -0.00028 0.00000 -0.00287 -0.00307 1.90967 A22 1.87860 -0.00062 0.00000 -0.00022 -0.00025 1.87835 A23 1.92014 -0.00062 0.00000 0.00066 0.00078 1.92092 A24 1.86083 0.00019 0.00000 -0.00770 -0.00773 1.85310 A25 1.78094 -0.00426 0.00000 0.03011 0.02947 1.81041 A26 2.07136 0.00307 0.00000 0.00566 0.00578 2.07714 A27 2.06013 -0.00144 0.00000 0.00220 0.00175 2.06188 A28 2.14307 -0.00168 0.00000 -0.01134 -0.01143 2.13164 A29 2.05975 0.00036 0.00000 -0.00324 -0.00331 2.05644 A30 2.08643 -0.00055 0.00000 0.03941 0.03936 2.12580 A31 2.12571 0.00032 0.00000 -0.03749 -0.03751 2.08820 A32 1.86181 -0.00046 0.00000 0.02328 0.02373 1.88554 A33 2.23444 -0.00528 0.00000 -0.03916 -0.04435 2.19009 A34 2.03213 0.00388 0.00000 0.06505 0.06651 2.09864 A35 1.85647 0.00051 0.00000 -0.01257 -0.01346 1.84301 A36 2.18833 -0.00487 0.00000 -0.06283 -0.06506 2.12326 A37 2.07925 0.00348 0.00000 0.00345 -0.00229 2.07696 A38 2.34239 0.00028 0.00000 -0.00380 -0.00407 2.33832 A39 1.91424 -0.00188 0.00000 -0.00066 -0.00023 1.91402 A40 2.02631 0.00161 0.00000 0.00478 0.00451 2.03082 A41 2.35133 -0.00087 0.00000 0.00847 0.00850 2.35983 A42 1.90991 -0.00039 0.00000 -0.01101 -0.01108 1.89883 A43 2.02182 0.00124 0.00000 0.00250 0.00256 2.02439 A44 1.12649 -0.01587 0.00000 0.00994 0.00917 1.13566 A45 1.01367 0.00361 0.00000 -0.03043 -0.03015 0.98352 A46 1.08778 -0.01341 0.00000 -0.12643 -0.12903 0.95875 A47 1.85494 -0.00943 0.00000 -0.12907 -0.13173 1.72321 A48 1.88186 0.00218 0.00000 0.00061 0.00043 1.88228 D1 -0.57141 0.00080 0.00000 -0.02056 -0.02106 -0.59247 D2 3.01339 0.00114 0.00000 0.02993 0.02938 3.04278 D3 1.67857 -0.00027 0.00000 0.01926 0.01773 1.69629 D4 1.54936 -0.00001 0.00000 -0.02539 -0.02513 1.52423 D5 -1.14902 0.00033 0.00000 0.02510 0.02532 -1.12371 D6 -2.48385 -0.00107 0.00000 0.01444 0.01366 -2.47019 D7 -2.71391 0.00138 0.00000 -0.01781 -0.01784 -2.73175 D8 0.87089 0.00172 0.00000 0.03267 0.03260 0.90350 D9 -0.46393 0.00031 0.00000 0.02201 0.02095 -0.44299 D10 -0.03729 0.00116 0.00000 0.01439 0.01454 -0.02275 D11 2.05879 0.00118 0.00000 0.02020 0.02045 2.07925 D12 -2.19236 0.00118 0.00000 0.01008 0.01036 -2.18200 D13 -2.14053 0.00037 0.00000 0.01727 0.01725 -2.12328 D14 -0.04444 0.00040 0.00000 0.02308 0.02317 -0.02128 D15 1.98758 0.00040 0.00000 0.01296 0.01308 2.00066 D16 2.11790 -0.00082 0.00000 0.00912 0.00888 2.12678 D17 -2.06919 -0.00079 0.00000 0.01493 0.01479 -2.05441 D18 -0.03717 -0.00079 0.00000 0.00481 0.00470 -0.03247 D19 0.53634 -0.00286 0.00000 -0.02170 -0.02053 0.51581 D20 -1.64852 0.00093 0.00000 -0.01815 -0.01642 -1.66494 D21 2.57308 0.00010 0.00000 -0.01897 -0.01813 2.55496 D22 -2.65353 -0.00001 0.00000 0.00464 0.00436 -2.64918 D23 0.62478 0.00051 0.00000 0.03300 0.03334 0.65812 D24 0.02891 0.00001 0.00000 -0.04436 -0.04403 -0.01512 D25 -2.97597 0.00053 0.00000 -0.01600 -0.01504 -2.99101 D26 1.85239 -0.00038 0.00000 -0.02420 -0.02321 1.82918 D27 -1.15249 0.00014 0.00000 0.00417 0.00578 -1.14671 D28 0.27214 -0.00053 0.00000 -0.01500 -0.01422 0.25791 D29 -2.07357 0.00260 0.00000 -0.00038 -0.00090 -2.07448 D30 2.37683 -0.00133 0.00000 -0.02202 -0.02071 2.35612 D31 0.03112 0.00180 0.00000 -0.00740 -0.00739 0.02373 D32 -1.78463 -0.00141 0.00000 -0.01830 -0.01701 -1.80164 D33 2.15284 0.00171 0.00000 -0.00368 -0.00369 2.14916 D34 0.61167 0.00206 0.00000 0.00581 0.00625 0.61792 D35 -1.49945 0.00177 0.00000 -0.00070 -0.00052 -1.49997 D36 2.76269 0.00222 0.00000 0.00823 0.00839 2.77108 D37 -2.93420 0.00009 0.00000 0.06904 0.06879 -2.86541 D38 1.23786 -0.00020 0.00000 0.06253 0.06202 1.29988 D39 -0.78317 0.00025 0.00000 0.07146 0.07093 -0.71225 D40 -1.57532 -0.00134 0.00000 0.03305 0.03401 -1.54131 D41 2.59674 -0.00163 0.00000 0.02654 0.02724 2.62398 D42 0.57571 -0.00118 0.00000 0.03547 0.03614 0.61185 D43 -0.61159 -0.00096 0.00000 0.00766 0.00687 -0.60473 D44 2.68792 -0.00196 0.00000 0.02035 0.02054 2.70845 D45 2.94865 0.00086 0.00000 -0.04792 -0.04938 2.89927 D46 -0.03502 -0.00015 0.00000 -0.03523 -0.03571 -0.07073 D47 1.21110 0.00203 0.00000 -0.07289 -0.07344 1.13765 D48 -1.77258 0.00102 0.00000 -0.06021 -0.05978 -1.83236 D49 1.92634 0.00479 0.00000 0.03855 0.03735 1.96369 D50 -0.19342 -0.00029 0.00000 0.07867 0.07700 -0.11642 D51 -2.29681 0.00304 0.00000 0.04239 0.04151 -2.25529 D52 -0.36599 0.00069 0.00000 0.01488 0.01407 -0.35192 D53 0.35373 -0.00521 0.00000 -0.06373 -0.06301 0.29072 D54 -0.01507 -0.00067 0.00000 -0.02328 -0.02285 -0.03792 D55 2.96485 0.00028 0.00000 -0.02884 -0.02894 2.93592 D56 -3.01395 -0.00052 0.00000 0.00485 0.00562 -3.00833 D57 -0.03403 0.00042 0.00000 -0.00071 -0.00047 -0.03450 D58 0.01196 0.00057 0.00000 0.02225 0.02185 0.03381 D59 2.56351 0.00070 0.00000 -0.09221 -0.09030 2.47321 D60 -2.52744 0.00207 0.00000 -0.09105 -0.09087 -2.61831 D61 0.02411 0.00220 0.00000 -0.20551 -0.20302 -0.17891 D62 -3.11780 0.00138 0.00000 -0.01532 -0.01680 -3.13460 D63 0.00586 0.00011 0.00000 -0.01809 -0.01794 -0.01208 D64 -0.49786 -0.00335 0.00000 0.04324 0.04573 -0.45213 D65 2.62579 -0.00463 0.00000 0.04046 0.04459 2.67039 D66 -1.91197 -0.01263 0.00000 0.01552 0.01678 -1.89519 D67 1.88063 -0.00939 0.00000 -0.09072 -0.09030 1.79033 D68 3.08981 -0.00043 0.00000 -0.00283 -0.00338 3.08642 D69 -0.02633 -0.00104 0.00000 -0.01986 -0.01912 -0.04546 D70 0.49429 0.00273 0.00000 0.12932 0.13033 0.62462 D71 -2.62185 0.00213 0.00000 0.11230 0.11460 -2.50726 D72 1.97705 0.00695 0.00000 0.09685 0.09654 2.07359 D73 1.29322 0.00487 0.00000 0.13135 0.12489 1.41811 D74 -1.82207 0.00572 0.00000 -0.03946 -0.03728 -1.85935 D75 -2.50590 0.00364 0.00000 -0.00496 -0.00893 -2.51483 D76 0.03006 0.00115 0.00000 0.00871 0.00833 0.03838 D77 -3.09122 0.00067 0.00000 -0.00475 -0.00418 -3.09541 D78 -0.02237 -0.00080 0.00000 0.00553 0.00551 -0.01686 D79 3.10506 -0.00182 0.00000 0.00344 0.00472 3.10978 Item Value Threshold Converged? Maximum Force 0.027680 0.000450 NO RMS Force 0.004379 0.000300 NO Maximum Displacement 0.174322 0.001800 NO RMS Displacement 0.048446 0.001200 NO Predicted change in Energy=-8.903256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459462 0.616876 0.260677 2 6 0 0.336138 0.051086 -0.506864 3 6 0 0.144654 2.735083 -0.174035 4 6 0 1.349421 2.119922 0.465886 5 1 0 1.486765 0.102563 1.261567 6 1 0 2.421142 0.387862 -0.242473 7 1 0 1.300141 2.341582 1.569179 8 1 0 2.283469 2.618039 0.087847 9 6 0 -0.938915 0.619063 -0.350358 10 1 0 -1.827471 -0.012439 -0.505267 11 6 0 -1.029560 2.013265 -0.202359 12 1 0 -2.011236 2.505470 -0.273219 13 1 0 0.159312 3.830364 -0.286596 14 1 0 0.415429 -1.017858 -0.767121 15 6 0 0.813680 2.197012 -2.206810 16 6 0 0.920123 0.788349 -2.228822 17 6 0 -0.187192 0.314374 -3.121241 18 6 0 -0.360141 2.581444 -3.026714 19 1 0 1.654044 2.901585 -2.073460 20 1 0 1.906040 0.278938 -2.276968 21 8 0 -0.534185 -0.781219 -3.532454 22 8 0 -0.888946 3.635488 -3.341721 23 8 0 -0.949008 1.412740 -3.553465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473464 0.000000 3 C 2.530710 2.711325 0.000000 4 C 1.520976 2.500614 1.496457 0.000000 5 H 1.125630 2.110437 3.285175 2.172950 0.000000 6 H 1.109251 2.128512 3.270555 2.156477 1.793486 7 H 2.170754 3.238153 2.128095 1.126419 2.267743 8 H 2.171062 3.276435 2.157964 1.124045 2.887901 9 C 2.474991 1.404582 2.383853 2.855751 2.957870 10 H 3.433167 2.164542 3.398215 3.947499 3.757538 11 C 2.891285 2.409979 1.378623 2.473353 3.482205 12 H 3.987177 3.404227 2.170351 3.462505 4.512820 13 H 3.509473 3.789819 1.101147 2.215446 4.249169 14 H 2.195160 1.103024 3.809152 3.498330 2.553170 15 C 3.000392 2.779003 2.206647 2.726951 4.107237 16 C 2.553017 1.962074 2.934839 3.036253 3.601972 17 C 3.773638 2.679208 3.828312 4.299844 4.696381 18 C 4.239979 3.638291 2.901069 3.915847 5.286328 19 H 3.271995 3.509480 2.431831 2.674335 4.357168 20 H 2.598707 2.376926 3.682045 3.349969 3.567650 21 O 4.507454 3.256438 4.909601 5.286900 5.277115 22 O 5.253980 4.731299 3.451564 4.669593 6.270233 23 O 4.580590 3.575958 3.790150 4.683808 5.552844 6 7 8 9 10 6 H 0.000000 7 H 2.890632 0.000000 8 H 2.258706 1.799363 0.000000 9 C 3.369730 3.415416 3.817288 0.000000 10 H 4.275514 4.430203 4.916403 1.101056 0.000000 11 C 3.814562 2.945106 3.380256 1.404962 2.198156 12 H 4.912351 3.792956 4.311326 2.171257 2.535248 13 H 4.119301 2.638534 2.474264 3.394499 4.331542 14 H 2.504833 4.186509 4.176157 2.165052 2.471849 15 C 3.116981 3.809939 2.757352 3.001321 3.840912 16 C 2.521712 4.120894 3.251681 2.648265 3.340835 17 C 3.885371 5.321820 4.659322 2.887164 3.104938 18 C 4.505478 4.892475 4.085401 3.368799 3.903714 19 H 3.203085 3.702388 2.268882 3.860366 4.803303 20 H 2.101514 4.406185 3.347566 3.452721 4.142817 21 O 4.574351 6.256461 5.709703 3.500048 3.380455 22 O 5.577553 5.530211 4.781355 4.248479 4.715260 23 O 4.834351 5.671235 5.016054 3.299988 3.477693 11 12 13 14 15 11 C 0.000000 12 H 1.100444 0.000000 13 H 2.173099 2.542990 0.000000 14 H 3.405093 4.306563 4.878705 0.000000 15 C 2.729307 3.437161 2.604469 3.544954 0.000000 16 C 3.067285 3.919918 3.688487 2.377745 1.412850 17 C 3.480759 4.029797 4.529620 2.771259 2.319968 18 C 2.957690 3.211483 3.055795 4.319982 1.482527 19 H 3.389965 4.102689 2.507936 4.313087 1.104725 20 H 3.991195 4.931279 4.430042 2.486612 2.208434 21 O 4.375394 4.858665 5.681833 2.933400 3.527596 22 O 3.536520 3.457193 3.235832 5.475728 2.501235 23 O 3.405441 3.616960 4.212566 3.941219 2.352792 16 17 18 19 20 16 C 0.000000 17 C 1.499070 0.000000 18 C 2.343266 2.275621 0.000000 19 H 2.242441 3.343898 2.251249 0.000000 20 H 1.110788 2.257360 3.316509 2.642573 0.000000 21 O 2.505596 1.220584 3.404933 4.525489 2.941917 22 O 3.552109 3.401598 1.220604 2.934944 4.495785 23 O 2.374488 1.404844 1.410709 3.344092 3.326598 21 22 23 21 O 0.000000 22 O 4.435035 0.000000 23 O 2.232930 2.233619 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 -2.270693 0.879560 -0.540296 2 6 0 -1.144165 1.342103 0.289213 3 6 0 -1.409454 -1.356174 0.274724 4 6 0 -2.435792 -0.632428 -0.539037 5 1 0 -3.209205 1.359784 -0.145805 6 1 0 -2.146848 1.231105 -1.585052 7 1 0 -3.448739 -0.895150 -0.122221 8 1 0 -2.425158 -1.010355 -1.597591 9 6 0 -0.834636 0.630622 1.460042 10 1 0 -0.363562 1.164007 2.300228 11 6 0 -0.952419 -0.769177 1.435394 12 1 0 -0.536174 -1.365063 2.261613 13 1 0 -1.319632 -2.438592 0.093542 14 1 0 -0.920529 2.421362 0.246236 15 6 0 0.249160 -0.678886 -1.013518 16 6 0 0.243892 0.732803 -0.956494 17 6 0 1.480253 1.110135 -0.197388 18 6 0 1.434217 -1.163974 -0.266380 19 1 0 -0.185059 -1.289492 -1.825326 20 1 0 -0.062764 1.350250 -1.827455 21 8 0 1.998865 2.173426 0.103074 22 8 0 1.909484 -2.259203 -0.012470 23 8 0 2.148586 -0.051143 0.224929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606802 0.8677513 0.6571115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8045779512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.005180 -0.007073 0.011797 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.500615316867E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.006757757 0.005852874 0.020070079 2 6 0.006400720 -0.001440337 -0.027774147 3 6 0.032572225 0.004406601 -0.014149607 4 6 0.001521457 0.006545505 0.002570219 5 1 0.000848855 0.000817924 0.001544694 6 1 0.009290877 -0.003110494 -0.002085703 7 1 -0.000469888 -0.000064568 -0.000308689 8 1 -0.001153971 0.000377848 -0.000120973 9 6 -0.014772601 0.022090417 0.003183347 10 1 -0.001201688 0.003179643 0.001117704 11 6 -0.023809724 -0.037033551 -0.005471747 12 1 -0.000049199 0.000582111 0.001151601 13 1 -0.001541687 0.000087500 0.000851514 14 1 -0.001194368 -0.003927179 0.002393722 15 6 0.000862786 0.031823421 0.019345899 16 6 -0.002875058 -0.021589348 0.003693172 17 6 0.000507937 -0.002833886 -0.003533968 18 6 0.002530708 -0.000538034 -0.000025934 19 1 -0.005629213 -0.005328509 -0.002886203 20 1 -0.007663892 0.000994047 -0.000368888 21 8 -0.000679289 -0.000554840 0.000280636 22 8 -0.000564907 0.000612188 0.000323522 23 8 0.000312162 -0.000949336 0.000199748 ------------------------------------------------------------------- Cartesian Forces: Max 0.037033551 RMS 0.010421870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026812356 RMS 0.004744196 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.18182 -0.00595 0.00616 0.00793 0.01000 Eigenvalues --- 0.01181 0.01360 0.01435 0.01612 0.02086 Eigenvalues --- 0.02187 0.02309 0.02783 0.02981 0.03209 Eigenvalues --- 0.03403 0.03546 0.03739 0.04018 0.04246 Eigenvalues --- 0.04459 0.04593 0.04774 0.04926 0.05026 Eigenvalues --- 0.05748 0.05795 0.06654 0.06937 0.07194 Eigenvalues --- 0.07441 0.08488 0.09063 0.11830 0.12373 Eigenvalues --- 0.12528 0.16263 0.16726 0.21632 0.25525 Eigenvalues --- 0.26299 0.26795 0.28508 0.29991 0.31456 Eigenvalues --- 0.31562 0.32005 0.32333 0.32489 0.33415 Eigenvalues --- 0.33906 0.35150 0.36338 0.36982 0.38207 Eigenvalues --- 0.39698 0.40120 0.41951 0.46984 0.51807 Eigenvalues --- 0.70734 1.19056 1.20187 Eigenvectors required to have negative eigenvalues: A44 A46 R7 R11 R16 1 -0.31833 -0.30186 -0.29060 -0.26792 -0.26363 D66 D72 D73 R18 A47 1 -0.22487 0.22216 0.21826 0.18642 -0.17828 RFO step: Lambda0=7.605476518D-03 Lambda=-9.69713157D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.05914604 RMS(Int)= 0.00296376 Iteration 2 RMS(Cart)= 0.00310472 RMS(Int)= 0.00145129 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00145128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78444 0.01962 0.00000 0.04244 0.04198 2.82642 R2 2.87423 0.00186 0.00000 0.00026 -0.00022 2.87401 R3 2.12713 0.00102 0.00000 -0.00192 -0.00192 2.12521 R4 2.09618 0.00808 0.00000 0.01918 0.01948 2.11566 R5 2.65428 0.01429 0.00000 0.00570 0.00429 2.65857 R6 2.08441 0.00316 0.00000 0.00820 0.00820 2.09261 R7 4.49174 -0.01007 0.00000 -0.05691 -0.05759 4.43415 R8 2.82789 -0.00057 0.00000 -0.03812 -0.03762 2.79027 R9 2.60522 0.02681 0.00000 0.05983 0.06051 2.66573 R10 2.08087 -0.00002 0.00000 -0.00740 -0.00740 2.07347 R11 4.59549 -0.01127 0.00000 0.00729 0.00787 4.60336 R12 2.12862 -0.00029 0.00000 0.00207 0.00207 2.13069 R13 2.12414 -0.00075 0.00000 -0.00124 -0.00124 2.12290 R14 3.97129 0.00417 0.00000 0.11108 0.11078 4.08207 R15 2.08069 -0.00101 0.00000 0.00097 0.00097 2.08167 R16 2.65499 -0.02514 0.00000 -0.01262 -0.01334 2.64166 R17 2.07954 0.00023 0.00000 0.00032 0.00032 2.07986 R18 2.66990 0.02043 0.00000 -0.01883 -0.01680 2.65310 R19 2.80157 -0.00140 0.00000 -0.01541 -0.01440 2.78717 R20 2.08763 -0.00649 0.00000 -0.02400 -0.02324 2.06439 R21 2.83283 0.00071 0.00000 0.00909 0.00865 2.84148 R22 2.09909 -0.00059 0.00000 -0.00346 -0.00275 2.09633 R23 2.30657 0.00060 0.00000 -0.00146 -0.00146 2.30511 R24 2.65477 0.00108 0.00000 -0.00527 -0.00646 2.64831 R25 2.30661 0.00069 0.00000 -0.00014 -0.00014 2.30646 R26 2.66585 0.00373 0.00000 0.00819 0.00790 2.67376 A1 1.97641 -0.00285 0.00000 0.01023 0.00943 1.98584 A2 1.88202 0.00231 0.00000 -0.00061 -0.00029 1.88174 A3 1.92345 -0.00182 0.00000 -0.02453 -0.02462 1.89883 A4 1.91061 -0.00010 0.00000 -0.01100 -0.01027 1.90034 A5 1.90493 0.00232 0.00000 0.01271 0.01301 1.91793 A6 1.86290 0.00031 0.00000 0.01324 0.01289 1.87579 A7 2.07002 0.00086 0.00000 0.02786 0.02891 2.09894 A8 2.02665 0.00037 0.00000 -0.03601 -0.03677 1.98988 A9 1.41779 0.00019 0.00000 0.05247 0.05259 1.47037 A10 2.07536 -0.00197 0.00000 -0.01098 -0.01172 2.06364 A11 2.27023 0.00020 0.00000 -0.03139 -0.03383 2.23640 A12 1.44013 0.00132 0.00000 0.00281 0.00471 1.44484 A13 2.07061 0.00286 0.00000 0.04552 0.04456 2.11517 A14 2.02849 -0.00184 0.00000 0.02167 0.02003 2.04852 A15 1.43281 0.00177 0.00000 -0.02751 -0.02594 1.40687 A16 2.12943 -0.00159 0.00000 -0.02977 -0.03389 2.09554 A17 2.15131 0.00042 0.00000 -0.07204 -0.07229 2.07902 A18 1.41395 -0.00125 0.00000 0.00359 0.00327 1.41722 A19 1.98973 -0.00234 0.00000 -0.01921 -0.02013 1.96959 A20 1.90686 -0.00053 0.00000 -0.01036 -0.00906 1.89780 A21 1.90967 0.00258 0.00000 0.02644 0.02573 1.93540 A22 1.87835 0.00145 0.00000 0.00805 0.00754 1.88589 A23 1.92092 -0.00087 0.00000 0.00057 0.00156 1.92248 A24 1.85310 -0.00019 0.00000 -0.00524 -0.00534 1.84776 A25 1.81041 -0.00501 0.00000 -0.00600 -0.00603 1.80439 A26 2.07714 0.00341 0.00000 0.09426 0.09515 2.17229 A27 2.06188 0.00000 0.00000 -0.01989 -0.02165 2.04023 A28 2.13164 -0.00337 0.00000 -0.07717 -0.07643 2.05521 A29 2.05644 0.00080 0.00000 0.00242 0.00285 2.05930 A30 2.12580 -0.00078 0.00000 -0.05911 -0.05952 2.06628 A31 2.08820 0.00012 0.00000 0.05736 0.05727 2.14547 A32 1.88554 -0.00466 0.00000 0.00689 0.00349 1.88904 A33 2.19009 0.00118 0.00000 0.02847 0.01876 2.20885 A34 2.09864 0.00172 0.00000 0.05654 0.04979 2.14843 A35 1.84301 0.00114 0.00000 0.00199 0.00379 1.84681 A36 2.12326 -0.00463 0.00000 -0.06479 -0.06518 2.05808 A37 2.07696 0.00249 0.00000 0.02211 0.01918 2.09614 A38 2.33832 0.00132 0.00000 0.00198 0.00210 2.34042 A39 1.91402 -0.00232 0.00000 -0.00746 -0.00778 1.90624 A40 2.03082 0.00100 0.00000 0.00559 0.00571 2.03652 A41 2.35983 -0.00077 0.00000 0.00911 0.00814 2.36797 A42 1.89883 0.00136 0.00000 -0.00305 -0.00117 1.89766 A43 2.02439 -0.00059 0.00000 -0.00588 -0.00684 2.01755 A44 1.13566 -0.01090 0.00000 0.11364 0.11295 1.24860 A45 0.98352 0.00677 0.00000 0.00262 0.00171 0.98523 A46 0.95875 -0.00780 0.00000 -0.00147 -0.00133 0.95742 A47 1.72321 -0.00195 0.00000 -0.01036 -0.01159 1.71162 A48 1.88228 0.00445 0.00000 0.00122 0.00094 1.88322 D1 -0.59247 -0.00120 0.00000 0.03483 0.03407 -0.55839 D2 3.04278 0.00090 0.00000 0.07774 0.07680 3.11958 D3 1.69629 -0.00062 0.00000 0.03656 0.03663 1.73293 D4 1.52423 -0.00153 0.00000 0.02705 0.02691 1.55114 D5 -1.12371 0.00057 0.00000 0.06996 0.06964 -1.05407 D6 -2.47019 -0.00095 0.00000 0.02878 0.02947 -2.44072 D7 -2.73175 -0.00084 0.00000 0.02930 0.02894 -2.70281 D8 0.90350 0.00126 0.00000 0.07221 0.07167 0.97517 D9 -0.44299 -0.00025 0.00000 0.03103 0.03150 -0.41149 D10 -0.02275 0.00024 0.00000 -0.01443 -0.01382 -0.03658 D11 2.07925 0.00016 0.00000 -0.02439 -0.02369 2.05556 D12 -2.18200 0.00108 0.00000 -0.02170 -0.02089 -2.20289 D13 -2.12328 -0.00074 0.00000 -0.01266 -0.01239 -2.13566 D14 -0.02128 -0.00082 0.00000 -0.02263 -0.02226 -0.04353 D15 2.00066 0.00009 0.00000 -0.01994 -0.01945 1.98121 D16 2.12678 -0.00238 0.00000 -0.02959 -0.02944 2.09734 D17 -2.05441 -0.00245 0.00000 -0.03956 -0.03931 -2.09371 D18 -0.03247 -0.00154 0.00000 -0.03687 -0.03651 -0.06898 D19 0.51581 -0.00224 0.00000 -0.05638 -0.05537 0.46045 D20 -1.66494 0.00100 0.00000 -0.06140 -0.05934 -1.72428 D21 2.55496 -0.00028 0.00000 -0.06245 -0.06146 2.49349 D22 -2.64918 0.00061 0.00000 -0.05234 -0.05261 -2.70179 D23 0.65812 0.00068 0.00000 -0.02632 -0.02550 0.63262 D24 -0.01512 -0.00085 0.00000 -0.10314 -0.10352 -0.11864 D25 -2.99101 -0.00079 0.00000 -0.07712 -0.07641 -3.06742 D26 1.82918 -0.00068 0.00000 -0.13552 -0.13428 1.69490 D27 -1.14671 -0.00062 0.00000 -0.10950 -0.10717 -1.25388 D28 0.25791 -0.00013 0.00000 -0.02030 -0.02020 0.23771 D29 -2.07448 0.00223 0.00000 0.00234 0.00341 -2.07106 D30 2.35612 0.00125 0.00000 0.05372 0.05260 2.40872 D31 0.02373 0.00362 0.00000 0.07636 0.07622 0.09995 D32 -1.80164 -0.00015 0.00000 0.02987 0.02958 -1.77206 D33 2.14916 0.00222 0.00000 0.05251 0.05320 2.20236 D34 0.61792 -0.00027 0.00000 -0.03378 -0.03365 0.58427 D35 -1.49997 0.00087 0.00000 -0.01403 -0.01473 -1.51470 D36 2.77108 0.00074 0.00000 -0.01257 -0.01341 2.75767 D37 -2.86541 -0.00234 0.00000 0.07267 0.07475 -2.79066 D38 1.29988 -0.00120 0.00000 0.09242 0.09367 1.39355 D39 -0.71225 -0.00132 0.00000 0.09388 0.09499 -0.61726 D40 -1.54131 -0.00232 0.00000 0.05605 0.05818 -1.48313 D41 2.62398 -0.00118 0.00000 0.07580 0.07710 2.70108 D42 0.61185 -0.00131 0.00000 0.07726 0.07842 0.69027 D43 -0.60473 -0.00225 0.00000 0.05003 0.04977 -0.55496 D44 2.70845 -0.00319 0.00000 0.03963 0.04001 2.74846 D45 2.89927 -0.00008 0.00000 -0.07454 -0.07309 2.82618 D46 -0.07073 -0.00102 0.00000 -0.08495 -0.08285 -0.15359 D47 1.13765 0.00263 0.00000 -0.00116 -0.00268 1.13497 D48 -1.83236 0.00170 0.00000 -0.01156 -0.01244 -1.84479 D49 1.96369 0.00444 0.00000 0.08835 0.08875 2.05244 D50 -0.11642 -0.00032 0.00000 0.06657 0.06436 -0.05206 D51 -2.25529 0.00237 0.00000 0.11704 0.11567 -2.13963 D52 -0.35192 -0.00055 0.00000 0.02359 0.02436 -0.32756 D53 0.29072 -0.00319 0.00000 0.03778 0.03906 0.32978 D54 -0.03792 -0.00073 0.00000 -0.03402 -0.03230 -0.07022 D55 2.93592 0.00008 0.00000 -0.03559 -0.03423 2.90169 D56 -3.00833 -0.00136 0.00000 -0.02455 -0.02399 -3.03232 D57 -0.03450 -0.00054 0.00000 -0.02612 -0.02592 -0.06041 D58 0.03381 0.00017 0.00000 0.02138 0.02102 0.05483 D59 2.47321 0.00036 0.00000 -0.01476 -0.01453 2.45868 D60 -2.61831 0.00360 0.00000 -0.18526 -0.18470 -2.80301 D61 -0.17891 0.00380 0.00000 -0.22141 -0.22025 -0.39916 D62 -3.13460 0.00076 0.00000 -0.03847 -0.03915 3.10943 D63 -0.01208 0.00041 0.00000 -0.02608 -0.02579 -0.03787 D64 -0.45213 -0.00251 0.00000 0.14703 0.14821 -0.30392 D65 2.67039 -0.00286 0.00000 0.15942 0.16157 2.83196 D66 -1.89519 -0.00606 0.00000 0.13450 0.13681 -1.75837 D67 1.79033 -0.00064 0.00000 -0.08152 -0.08413 1.70620 D68 3.08642 -0.00066 0.00000 0.00465 0.00437 3.09079 D69 -0.04546 -0.00060 0.00000 -0.00995 -0.00952 -0.05498 D70 0.62462 0.00258 0.00000 0.08138 0.08189 0.70651 D71 -2.50726 0.00263 0.00000 0.06677 0.06800 -2.43926 D72 2.07359 0.00400 0.00000 0.00861 0.00686 2.08045 D73 1.41811 -0.00096 0.00000 -0.00810 -0.00990 1.40820 D74 -1.85935 0.00316 0.00000 -0.04647 -0.04689 -1.90624 D75 -2.51483 -0.00181 0.00000 -0.06318 -0.06365 -2.57848 D76 0.03838 0.00095 0.00000 -0.00621 -0.00650 0.03188 D77 -3.09541 0.00098 0.00000 -0.01794 -0.01766 -3.11307 D78 -0.01686 -0.00079 0.00000 0.01920 0.01919 0.00233 D79 3.10978 -0.00107 0.00000 0.02909 0.02972 3.13950 Item Value Threshold Converged? Maximum Force 0.026812 0.000450 NO RMS Force 0.004744 0.000300 NO Maximum Displacement 0.296008 0.001800 NO RMS Displacement 0.058889 0.001200 NO Predicted change in Energy=-2.736011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503600 0.656263 0.271932 2 6 0 0.379370 0.057761 -0.512258 3 6 0 0.143963 2.715464 -0.113142 4 6 0 1.352722 2.149435 0.518288 5 1 0 1.551847 0.126933 1.263011 6 1 0 2.465283 0.453979 -0.264409 7 1 0 1.282731 2.327930 1.629379 8 1 0 2.265779 2.706406 0.174612 9 6 0 -0.923139 0.575798 -0.392500 10 1 0 -1.842694 0.002094 -0.589326 11 6 0 -1.041062 1.959302 -0.230789 12 1 0 -1.994964 2.495997 -0.346475 13 1 0 0.123310 3.799509 -0.281482 14 1 0 0.496195 -1.025005 -0.712808 15 6 0 0.847005 2.159720 -2.266988 16 6 0 0.869924 0.756079 -2.247600 17 6 0 -0.274970 0.315510 -3.117127 18 6 0 -0.320364 2.591324 -3.058391 19 1 0 1.671564 2.827606 -2.007326 20 1 0 1.854714 0.251530 -2.326549 21 8 0 -0.690826 -0.769754 -3.487538 22 8 0 -0.819216 3.661962 -3.365912 23 8 0 -0.977608 1.443747 -3.561393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495677 0.000000 3 C 2.497440 2.697794 0.000000 4 C 1.520861 2.526764 1.476547 0.000000 5 H 1.124613 2.128630 3.252142 2.164434 0.000000 6 H 1.119560 2.137627 3.244337 2.173701 1.809513 7 H 2.164698 3.249052 2.117393 1.127511 2.247451 8 H 2.189401 3.323500 2.141258 1.123389 2.889289 9 C 2.517341 1.406852 2.407264 2.912973 3.011270 10 H 3.516729 2.224096 3.396459 4.006066 3.869062 11 C 2.902748 2.390127 1.410641 2.515447 3.508873 12 H 4.000875 3.407336 2.162781 3.474899 4.558813 13 H 3.477278 3.757592 1.097232 2.207676 4.232492 14 H 2.193454 1.107363 3.804573 3.510884 2.518972 15 C 3.022849 2.777767 2.332846 2.830834 4.133995 16 C 2.599914 1.933832 2.986992 3.134434 3.631148 17 C 3.842545 2.698137 3.867714 4.385078 4.749572 18 C 4.261732 3.659421 2.984209 3.973301 5.315346 19 H 3.152453 3.402504 2.435996 2.634446 4.243002 20 H 2.653148 2.346452 3.727842 3.456463 3.604468 21 O 4.580682 3.268394 4.922415 5.361381 5.329291 22 O 5.259621 4.750812 3.521943 4.700220 6.288505 23 O 4.633671 3.613803 3.842607 4.751025 5.604196 6 7 8 9 10 6 H 0.000000 7 H 2.914885 0.000000 8 H 2.303469 1.796100 0.000000 9 C 3.393029 3.467538 3.876894 0.000000 10 H 4.343781 4.483352 4.977595 1.101571 0.000000 11 C 3.815964 2.999355 3.414340 1.397906 2.145187 12 H 4.906157 3.830865 4.297643 2.199566 2.510322 13 H 4.083834 2.676040 2.448074 3.391120 4.287225 14 H 2.503150 4.164932 4.224023 2.163256 2.557456 15 C 3.088478 3.924261 2.876317 3.025875 3.834628 16 C 2.563100 4.203819 3.408710 2.586304 3.267516 17 C 3.958050 5.385684 4.796597 2.812733 2.990947 18 C 4.487138 4.961298 4.141701 3.395977 3.888172 19 H 3.049894 3.691408 2.264649 3.796154 4.726971 20 H 2.160139 4.504216 3.528625 3.400317 4.092796 21 O 4.674089 6.298684 5.851201 3.382860 3.212816 22 O 5.540614 5.581286 4.792243 4.286769 4.706546 23 O 4.868598 5.730186 5.106037 3.286060 3.414663 11 12 13 14 15 11 C 0.000000 12 H 1.100615 0.000000 13 H 2.178232 2.488062 0.000000 14 H 3.391400 4.328687 4.858088 0.000000 15 C 2.784074 3.446482 2.674860 3.561041 0.000000 16 C 3.027728 3.853462 3.699394 2.380656 1.403961 17 C 3.408797 3.922935 4.509741 2.858746 2.320059 18 C 2.985664 3.188709 3.060683 4.387068 1.474907 19 H 3.356841 4.038790 2.514006 4.230825 1.092426 20 H 3.961592 4.876304 4.446145 2.465618 2.158752 21 O 4.263429 4.715102 5.640902 3.028746 3.526540 22 O 3.574529 3.443670 3.228154 5.544090 2.498131 23 O 3.370867 3.532413 4.185625 4.047378 2.348897 16 17 18 19 20 16 C 0.000000 17 C 1.503649 0.000000 18 C 2.332871 2.277025 0.000000 19 H 2.234185 3.366197 2.264585 0.000000 20 H 1.109330 2.272589 3.277375 2.602232 0.000000 21 O 2.510289 1.219811 3.408556 4.551144 2.978370 22 O 3.542311 3.399536 1.220528 2.957346 4.456593 23 O 2.369032 1.401425 1.414891 3.368725 3.311838 21 22 23 21 O 0.000000 22 O 4.435244 0.000000 23 O 2.233223 2.232439 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 -2.310663 0.819407 -0.590493 2 6 0 -1.153247 1.354130 0.191498 3 6 0 -1.466834 -1.318228 0.387092 4 6 0 -2.500314 -0.683494 -0.455061 5 1 0 -3.240231 1.337737 -0.227186 6 1 0 -2.173947 1.090482 -1.668102 7 1 0 -3.505166 -0.880665 0.016829 8 1 0 -2.533042 -1.175684 -1.464358 9 6 0 -0.779553 0.751390 1.406524 10 1 0 -0.243582 1.266928 2.219183 11 6 0 -0.901882 -0.638842 1.486715 12 1 0 -0.441768 -1.234565 2.289685 13 1 0 -1.316470 -2.399043 0.272424 14 1 0 -0.998230 2.444717 0.078179 15 6 0 0.269779 -0.690033 -1.038290 16 6 0 0.260444 0.711775 -0.961134 17 6 0 1.502743 1.088691 -0.202458 18 6 0 1.437470 -1.185865 -0.285962 19 1 0 -0.289736 -1.306515 -1.745601 20 1 0 -0.031448 1.279968 -1.868091 21 8 0 2.015901 2.149531 0.112543 22 8 0 1.897158 -2.282419 -0.010378 23 8 0 2.165186 -0.076730 0.206141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2657585 0.8528187 0.6502575 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8420610197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.018003 -0.005352 0.002817 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.462630742992E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.000999810 -0.000487868 0.005438886 2 6 0.007056999 -0.004114280 -0.016464603 3 6 -0.013441620 -0.010753343 -0.022211438 4 6 0.001895650 -0.001477932 0.002913745 5 1 0.000876831 -0.000240029 0.000070930 6 1 0.002975360 -0.000493498 0.001223756 7 1 -0.000595523 0.000767450 0.000012105 8 1 0.000176240 -0.001310579 -0.000696413 9 6 -0.010381059 0.022058319 0.005835799 10 1 0.004862277 -0.004864227 0.000140164 11 6 0.017335014 0.003687126 0.001723314 12 1 -0.001143650 -0.003828191 0.000681522 13 1 -0.001374511 0.002852838 0.002442330 14 1 -0.001155788 -0.000970435 0.000623291 15 6 -0.008019776 0.028710173 0.024150092 16 6 0.006906599 -0.022785142 0.000817580 17 6 0.001739049 -0.001529848 -0.000436354 18 6 0.002312140 0.000073678 0.000416801 19 1 -0.000811418 -0.000576915 -0.005603934 20 1 -0.006780828 -0.004926054 0.000229622 21 8 -0.000581479 -0.001620030 -0.000535960 22 8 -0.000612322 0.001951342 -0.000418649 23 8 -0.000238375 -0.000122556 -0.000352588 ------------------------------------------------------------------- Cartesian Forces: Max 0.028710173 RMS 0.007963647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024748916 RMS 0.003686605 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17371 -0.00686 0.00650 0.00851 0.01040 Eigenvalues --- 0.01170 0.01360 0.01514 0.01744 0.02085 Eigenvalues --- 0.02185 0.02269 0.02902 0.02960 0.03282 Eigenvalues --- 0.03402 0.03504 0.03763 0.03981 0.04253 Eigenvalues --- 0.04471 0.04727 0.04901 0.04962 0.05500 Eigenvalues --- 0.05675 0.05779 0.06826 0.06919 0.07413 Eigenvalues --- 0.07721 0.08458 0.09144 0.11816 0.12317 Eigenvalues --- 0.12508 0.16238 0.16729 0.21615 0.25716 Eigenvalues --- 0.26377 0.26766 0.28521 0.30019 0.31561 Eigenvalues --- 0.31581 0.32006 0.32401 0.32494 0.33476 Eigenvalues --- 0.33943 0.35224 0.36300 0.37165 0.38604 Eigenvalues --- 0.39865 0.40147 0.41951 0.47528 0.51851 Eigenvalues --- 0.71065 1.19056 1.20207 Eigenvectors required to have negative eigenvalues: A46 A44 R7 R11 R16 1 0.32144 0.31163 0.30271 0.26019 0.25947 D73 D72 D66 D53 A47 1 -0.22356 -0.22311 0.20773 0.19396 0.18792 RFO step: Lambda0=3.143914760D-03 Lambda=-1.12339522D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04524445 RMS(Int)= 0.00260830 Iteration 2 RMS(Cart)= 0.00236553 RMS(Int)= 0.00101057 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00101055 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82642 0.00071 0.00000 -0.01024 -0.00888 2.81754 R2 2.87401 0.00202 0.00000 0.00359 0.00296 2.87697 R3 2.12521 0.00021 0.00000 -0.00124 -0.00124 2.12397 R4 2.11566 0.00302 0.00000 -0.02231 -0.02177 2.09389 R5 2.65857 0.00396 0.00000 0.04164 0.04253 2.70110 R6 2.09261 0.00071 0.00000 0.00244 0.00244 2.09505 R7 4.43415 -0.00951 0.00000 -0.06847 -0.06918 4.36497 R8 2.79027 0.00679 0.00000 0.02115 0.02008 2.81035 R9 2.66573 -0.01584 0.00000 -0.07509 -0.07564 2.59009 R10 2.07347 0.00247 0.00000 0.00443 0.00443 2.07790 R11 4.60336 -0.00975 0.00000 -0.06930 -0.06961 4.53376 R12 2.13069 0.00017 0.00000 0.00076 0.00076 2.13145 R13 2.12290 -0.00029 0.00000 -0.00250 -0.00250 2.12040 R14 4.08207 0.00227 0.00000 0.06120 0.06142 4.14349 R15 2.08167 -0.00155 0.00000 -0.00045 -0.00045 2.08122 R16 2.64166 -0.01078 0.00000 -0.03758 -0.03708 2.60458 R17 2.07986 -0.00095 0.00000 0.00102 0.00102 2.08088 R18 2.65310 0.02475 0.00000 0.02550 0.02611 2.67921 R19 2.78717 -0.00160 0.00000 -0.00913 -0.00888 2.77829 R20 2.06439 -0.00444 0.00000 -0.02553 -0.02499 2.03939 R21 2.84148 -0.00030 0.00000 0.01076 0.01069 2.85218 R22 2.09633 -0.00087 0.00000 0.02395 0.02365 2.11999 R23 2.30511 0.00180 0.00000 0.00029 0.00029 2.30540 R24 2.64831 0.00294 0.00000 -0.00699 -0.00737 2.64094 R25 2.30646 0.00207 0.00000 0.00113 0.00113 2.30759 R26 2.67376 0.00310 0.00000 0.00054 0.00036 2.67411 A1 1.98584 -0.00426 0.00000 -0.01183 -0.01049 1.97535 A2 1.88174 0.00207 0.00000 0.00727 0.00691 1.88865 A3 1.89883 -0.00033 0.00000 -0.01175 -0.01200 1.88683 A4 1.90034 -0.00008 0.00000 0.00048 -0.00010 1.90024 A5 1.91793 0.00370 0.00000 0.02728 0.02630 1.94423 A6 1.87579 -0.00100 0.00000 -0.01209 -0.01122 1.86457 A7 2.09894 -0.00299 0.00000 -0.04582 -0.04702 2.05191 A8 1.98988 0.00136 0.00000 0.00656 0.00458 1.99445 A9 1.47037 0.00240 0.00000 0.04880 0.04824 1.51862 A10 2.06364 0.00065 0.00000 -0.01106 -0.01290 2.05074 A11 2.23640 0.00044 0.00000 0.04600 0.04727 2.28367 A12 1.44484 -0.00035 0.00000 0.00235 0.00246 1.44731 A13 2.11517 -0.00108 0.00000 -0.01122 -0.01104 2.10413 A14 2.04852 0.00095 0.00000 0.00508 0.00437 2.05289 A15 1.40687 -0.00078 0.00000 -0.04278 -0.04389 1.36298 A16 2.09554 -0.00041 0.00000 0.01370 0.01371 2.10925 A17 2.07902 0.00441 0.00000 0.01905 0.01856 2.09758 A18 1.41722 -0.00106 0.00000 -0.00596 -0.00502 1.41219 A19 1.96959 0.00135 0.00000 0.01886 0.01851 1.98811 A20 1.89780 -0.00055 0.00000 -0.00434 -0.00406 1.89374 A21 1.93540 -0.00050 0.00000 -0.00586 -0.00596 1.92944 A22 1.88589 -0.00119 0.00000 -0.02154 -0.02139 1.86450 A23 1.92248 0.00028 0.00000 0.00492 0.00499 1.92746 A24 1.84776 0.00051 0.00000 0.00651 0.00647 1.85423 A25 1.80439 -0.00328 0.00000 0.01052 0.00825 1.81264 A26 2.17229 -0.00826 0.00000 -0.11883 -0.11887 2.05341 A27 2.04023 0.00343 0.00000 0.03586 0.03623 2.07646 A28 2.05521 0.00478 0.00000 0.07672 0.07567 2.13088 A29 2.05930 0.00239 0.00000 -0.00353 -0.00405 2.05525 A30 2.06628 0.00263 0.00000 0.06993 0.07015 2.13643 A31 2.14547 -0.00493 0.00000 -0.06623 -0.06601 2.07946 A32 1.88904 -0.00202 0.00000 0.00114 0.00032 1.88936 A33 2.20885 -0.00019 0.00000 0.02976 0.02997 2.23882 A34 2.14843 0.00086 0.00000 -0.00735 -0.01055 2.13788 A35 1.84681 -0.00234 0.00000 -0.01162 -0.01131 1.83549 A36 2.05808 0.00304 0.00000 0.08763 0.08844 2.14652 A37 2.09614 -0.00055 0.00000 -0.05455 -0.05437 2.04177 A38 2.34042 0.00008 0.00000 -0.00622 -0.00626 2.33415 A39 1.90624 -0.00025 0.00000 0.00597 0.00598 1.91222 A40 2.03652 0.00017 0.00000 0.00020 0.00014 2.03666 A41 2.36797 -0.00028 0.00000 0.00029 0.00000 2.36797 A42 1.89766 -0.00009 0.00000 0.00447 0.00495 1.90261 A43 2.01755 0.00037 0.00000 -0.00482 -0.00511 2.01243 A44 1.24860 -0.01128 0.00000 0.07027 0.07186 1.32047 A45 0.98523 0.00177 0.00000 -0.00800 -0.00798 0.97725 A46 0.95742 -0.00803 0.00000 0.01403 0.01291 0.97033 A47 1.71162 -0.00618 0.00000 -0.05698 -0.06083 1.65079 A48 1.88322 0.00476 0.00000 0.00093 0.00082 1.88404 D1 -0.55839 0.00089 0.00000 0.00618 0.00762 -0.55078 D2 3.11958 0.00244 0.00000 0.10287 0.10333 -3.06027 D3 1.73293 0.00195 0.00000 0.07845 0.07873 1.81165 D4 1.55114 -0.00047 0.00000 0.00437 0.00564 1.55678 D5 -1.05407 0.00108 0.00000 0.10106 0.10135 -0.95271 D6 -2.44072 0.00059 0.00000 0.07664 0.07674 -2.36398 D7 -2.70281 -0.00071 0.00000 -0.01216 -0.01018 -2.71299 D8 0.97517 0.00084 0.00000 0.08453 0.08553 1.06070 D9 -0.41149 0.00035 0.00000 0.06010 0.06092 -0.35056 D10 -0.03658 0.00089 0.00000 -0.00866 -0.00861 -0.04518 D11 2.05556 -0.00012 0.00000 -0.02674 -0.02665 2.02891 D12 -2.20289 -0.00011 0.00000 -0.02472 -0.02457 -2.22746 D13 -2.13566 0.00110 0.00000 -0.01053 -0.01049 -2.14615 D14 -0.04353 0.00008 0.00000 -0.02861 -0.02853 -0.07207 D15 1.98121 0.00010 0.00000 -0.02659 -0.02645 1.95476 D16 2.09734 0.00023 0.00000 -0.01185 -0.01208 2.08526 D17 -2.09371 -0.00078 0.00000 -0.02993 -0.03012 -2.12384 D18 -0.06898 -0.00077 0.00000 -0.02791 -0.02804 -0.09701 D19 0.46045 -0.00200 0.00000 -0.07973 -0.07916 0.38129 D20 -1.72428 0.00109 0.00000 -0.07515 -0.07526 -1.79954 D21 2.49349 -0.00027 0.00000 -0.08378 -0.08307 2.41042 D22 -2.70179 0.00234 0.00000 0.01054 0.01068 -2.69111 D23 0.63262 0.00204 0.00000 0.03941 0.03898 0.67160 D24 -0.11864 0.00087 0.00000 -0.08554 -0.08341 -0.20205 D25 -3.06742 0.00057 0.00000 -0.05666 -0.05512 -3.12253 D26 1.69490 0.00131 0.00000 -0.05809 -0.05644 1.63846 D27 -1.25388 0.00100 0.00000 -0.02922 -0.02814 -1.28202 D28 0.23771 -0.00024 0.00000 -0.03730 -0.03738 0.20033 D29 -2.07106 0.00232 0.00000 0.08371 0.08323 -1.98783 D30 2.40872 -0.00194 0.00000 -0.03643 -0.03423 2.37449 D31 0.09995 0.00062 0.00000 0.08459 0.08639 0.18633 D32 -1.77206 -0.00124 0.00000 -0.03447 -0.03329 -1.80535 D33 2.20236 0.00133 0.00000 0.08655 0.08733 2.28968 D34 0.58427 0.00103 0.00000 0.02026 0.02021 0.60449 D35 -1.51470 0.00169 0.00000 0.02854 0.02851 -1.48619 D36 2.75767 0.00159 0.00000 0.03020 0.03014 2.78781 D37 -2.79066 -0.00156 0.00000 0.05841 0.05863 -2.73202 D38 1.39355 -0.00091 0.00000 0.06670 0.06693 1.46049 D39 -0.61726 -0.00100 0.00000 0.06836 0.06856 -0.54870 D40 -1.48313 -0.00355 0.00000 0.02503 0.02505 -1.45808 D41 2.70108 -0.00289 0.00000 0.03331 0.03335 2.73443 D42 0.69027 -0.00299 0.00000 0.03497 0.03497 0.72524 D43 -0.55496 -0.00089 0.00000 0.01469 0.01474 -0.54022 D44 2.74846 -0.00097 0.00000 0.01992 0.02065 2.76911 D45 2.82618 0.00159 0.00000 -0.02322 -0.02356 2.80262 D46 -0.15359 0.00151 0.00000 -0.01800 -0.01765 -0.17124 D47 1.13497 0.00038 0.00000 -0.03642 -0.03814 1.09683 D48 -1.84479 0.00030 0.00000 -0.03119 -0.03223 -1.87702 D49 2.05244 -0.00167 0.00000 -0.00442 -0.00432 2.04812 D50 -0.05206 -0.00061 0.00000 0.02940 0.03051 -0.02155 D51 -2.13963 -0.00016 0.00000 0.01427 0.01471 -2.12491 D52 -0.32756 0.00092 0.00000 0.04744 0.04855 -0.27902 D53 0.32978 -0.00232 0.00000 0.13377 0.13207 0.46185 D54 -0.07022 -0.00006 0.00000 -0.04147 -0.04219 -0.11241 D55 2.90169 0.00081 0.00000 -0.03314 -0.03459 2.86709 D56 -3.03232 0.00114 0.00000 0.00748 0.00967 -3.02265 D57 -0.06041 0.00201 0.00000 0.01582 0.01727 -0.04314 D58 0.05483 -0.00113 0.00000 -0.01272 -0.01249 0.04234 D59 2.45868 -0.00149 0.00000 -0.02005 -0.01779 2.44089 D60 -2.80301 0.00383 0.00000 -0.09890 -0.09962 -2.90263 D61 -0.39916 0.00347 0.00000 -0.10623 -0.10492 -0.50408 D62 3.10943 0.00204 0.00000 0.02193 0.02227 3.13170 D63 -0.03787 0.00123 0.00000 0.00632 0.00622 -0.03166 D64 -0.30392 -0.00289 0.00000 0.11176 0.11119 -0.19273 D65 2.83196 -0.00371 0.00000 0.09616 0.09514 2.92710 D66 -1.75837 -0.00888 0.00000 0.02192 0.02494 -1.73343 D67 1.70620 -0.00278 0.00000 -0.07872 -0.07628 1.62992 D68 3.09079 0.00079 0.00000 0.02979 0.03002 3.12081 D69 -0.05498 0.00085 0.00000 0.01489 0.01468 -0.04030 D70 0.70651 -0.00067 0.00000 -0.03638 -0.03695 0.66956 D71 -2.43926 -0.00060 0.00000 -0.05128 -0.05228 -2.49154 D72 2.08045 0.00208 0.00000 -0.02087 -0.02240 2.05804 D73 1.40820 -0.00002 0.00000 -0.09781 -0.09535 1.31285 D74 -1.90624 0.00125 0.00000 0.00198 0.00034 -1.90590 D75 -2.57848 -0.00085 0.00000 -0.07496 -0.07261 -2.65109 D76 0.03188 0.00012 0.00000 -0.01059 -0.01057 0.02131 D77 -3.11307 0.00017 0.00000 -0.02258 -0.02300 -3.13606 D78 0.00233 -0.00059 0.00000 0.00311 0.00314 0.00548 D79 3.13950 -0.00122 0.00000 -0.00896 -0.00925 3.13025 Item Value Threshold Converged? Maximum Force 0.024749 0.000450 NO RMS Force 0.003687 0.000300 NO Maximum Displacement 0.265071 0.001800 NO RMS Displacement 0.045449 0.001200 NO Predicted change in Energy=-5.234955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520560 0.676483 0.245599 2 6 0 0.401915 0.071305 -0.532477 3 6 0 0.101648 2.733072 -0.103556 4 6 0 1.329475 2.163137 0.512314 5 1 0 1.596389 0.137442 1.228943 6 1 0 2.464766 0.481881 -0.300622 7 1 0 1.238457 2.318243 1.625796 8 1 0 2.234939 2.741039 0.187974 9 6 0 -0.904950 0.620036 -0.347903 10 1 0 -1.767272 -0.036896 -0.542270 11 6 0 -1.041787 1.983542 -0.200260 12 1 0 -2.037432 2.438594 -0.319249 13 1 0 0.085277 3.814639 -0.301065 14 1 0 0.481930 -1.026215 -0.667230 15 6 0 0.875454 2.139448 -2.268429 16 6 0 0.875890 0.721672 -2.269707 17 6 0 -0.286782 0.327247 -3.147563 18 6 0 -0.273787 2.600282 -3.061137 19 1 0 1.653093 2.807882 -1.932052 20 1 0 1.812697 0.111261 -2.360992 21 8 0 -0.741177 -0.743780 -3.514634 22 8 0 -0.741769 3.684293 -3.372681 23 8 0 -0.954368 1.474981 -3.583589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490976 0.000000 3 C 2.522851 2.712772 0.000000 4 C 1.522429 2.515495 1.487172 0.000000 5 H 1.123958 2.129259 3.278277 2.165235 0.000000 6 H 1.108040 2.116054 3.269712 2.185491 1.792285 7 H 2.163309 3.225938 2.110705 1.127912 2.245329 8 H 2.185418 3.317606 2.153134 1.122066 2.875775 9 C 2.497705 1.429360 2.353267 2.848471 2.996004 10 H 3.455356 2.171906 3.370171 3.942351 3.805497 11 C 2.910811 2.418945 1.370617 2.482519 3.522880 12 H 4.010411 3.405868 2.170001 3.478999 4.571308 13 H 3.493838 3.763823 1.099576 2.221953 4.259832 14 H 2.193442 1.108653 3.820285 3.504514 2.488290 15 C 2.979390 2.741348 2.374414 2.817663 4.093824 16 C 2.596999 1.914575 3.055714 3.165943 3.619530 17 C 3.860310 2.716336 3.899339 4.401985 4.768245 18 C 4.225540 3.639564 2.984270 3.940951 5.288472 19 H 3.050015 3.318601 2.399160 2.548597 4.138400 20 H 2.683120 2.309842 3.859740 3.563647 3.596541 21 O 4.612152 3.296101 4.943106 5.380898 5.361183 22 O 5.220824 4.735869 3.507613 4.658020 6.262753 23 O 4.628773 3.622029 3.848193 4.739822 5.608550 6 7 8 9 10 6 H 0.000000 7 H 2.930384 0.000000 8 H 2.322787 1.799741 0.000000 9 C 3.372878 3.372475 3.826842 0.000000 10 H 4.270559 4.391082 4.926244 1.101334 0.000000 11 C 3.815884 2.940411 3.385478 1.378286 2.173814 12 H 4.909059 3.811710 4.312993 2.142543 2.500155 13 H 4.095027 2.698485 2.452106 3.344882 4.280706 14 H 2.518014 4.125009 4.242242 2.176131 2.460341 15 C 3.024187 3.915192 2.871242 3.027685 3.834071 16 C 2.541520 4.225570 3.459054 2.622032 3.247425 17 C 3.962322 5.392159 4.828175 2.882005 3.018609 18 C 4.428062 4.932927 4.107340 3.417804 3.940799 19 H 2.954768 3.615239 2.199437 3.720185 4.660810 20 H 2.192641 4.592929 3.686631 3.420086 4.018194 21 O 4.702146 6.302298 5.891565 3.451811 3.222965 22 O 5.474929 5.547266 4.735904 4.308780 4.786453 23 O 4.842994 5.714653 5.098948 3.347094 3.492307 11 12 13 14 15 11 C 0.000000 12 H 1.101154 0.000000 13 H 2.152522 2.529767 0.000000 14 H 3.405644 4.298043 4.870860 0.000000 15 C 2.824438 3.517627 2.702068 3.569331 0.000000 16 C 3.090698 3.903787 3.750609 2.403798 1.417776 17 C 3.464093 3.939787 4.516955 2.928280 2.325455 18 C 3.025692 3.264129 3.036707 4.410599 1.470207 19 H 3.307721 4.044438 2.476232 4.203771 1.079201 20 H 4.040084 4.940515 4.576275 2.435902 2.236188 21 O 4.302758 4.692363 5.638195 3.111827 3.532637 22 O 3.612038 3.543156 3.183681 5.568284 2.494259 23 O 3.422454 3.571763 4.162911 4.101716 2.349342 16 17 18 19 20 16 C 0.000000 17 C 1.509307 0.000000 18 C 2.340362 2.274715 0.000000 19 H 2.251738 3.375519 2.242944 0.000000 20 H 1.121848 2.252367 3.322476 2.735184 0.000000 21 O 2.512428 1.219965 3.406885 4.566333 2.929890 22 O 3.551125 3.395210 1.221125 2.928971 4.507257 23 O 2.375626 1.397527 1.415080 3.362001 3.318301 21 22 23 21 O 0.000000 22 O 4.430347 0.000000 23 O 2.230045 2.229516 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 -2.275524 0.839399 -0.643124 2 6 0 -1.129553 1.368836 0.150258 3 6 0 -1.485848 -1.306607 0.422636 4 6 0 -2.491321 -0.656415 -0.459382 5 1 0 -3.205588 1.383036 -0.322624 6 1 0 -2.104926 1.095455 -1.707588 7 1 0 -3.499169 -0.816321 0.021095 8 1 0 -2.532423 -1.173562 -1.454320 9 6 0 -0.840361 0.735210 1.398439 10 1 0 -0.329862 1.333657 2.169276 11 6 0 -0.961913 -0.634238 1.495950 12 1 0 -0.500713 -1.154090 2.350109 13 1 0 -1.322714 -2.387052 0.299782 14 1 0 -1.005949 2.469138 0.093977 15 6 0 0.264089 -0.664906 -1.048343 16 6 0 0.300207 0.749807 -0.962481 17 6 0 1.549887 1.065968 -0.177400 18 6 0 1.408419 -1.201188 -0.297066 19 1 0 -0.348201 -1.280307 -1.689481 20 1 0 0.060067 1.420633 -1.829007 21 8 0 2.083318 2.104390 0.176780 22 8 0 1.841737 -2.313959 -0.041875 23 8 0 2.170067 -0.123655 0.214077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619819 0.8475671 0.6488454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4871351651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.002867 0.005656 0.008541 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.450280939997E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.003513694 0.002125710 0.007959267 2 6 -0.011890533 0.006924942 -0.009809395 3 6 0.026747507 0.011747852 -0.016437787 4 6 0.000683978 0.002005974 0.003695683 5 1 0.000215050 -0.000108634 0.001218420 6 1 0.010543392 0.001276296 -0.002083748 7 1 0.000458721 0.000690816 0.000102012 8 1 0.000020103 -0.000658649 -0.000733693 9 6 0.008427480 -0.024952489 -0.007987706 10 1 -0.001719928 0.001479848 0.002135493 11 6 -0.020821258 -0.006525164 -0.001550818 12 1 -0.000260931 0.002763492 0.001523236 13 1 -0.000070022 0.002290763 0.003640446 14 1 -0.000898365 0.001243500 -0.002092777 15 6 -0.012032282 0.007310062 0.020194791 16 6 0.003203926 -0.016793381 0.005066755 17 6 0.002030582 -0.001243057 0.003099050 18 6 0.002951546 -0.000030610 -0.001923787 19 1 0.008239586 0.002664856 -0.005241241 20 1 -0.010226327 0.007416000 0.000812921 21 8 -0.000089539 -0.002183280 -0.001074440 22 8 -0.000850656 0.002335577 0.000329884 23 8 -0.001148335 0.000219578 -0.000842569 ------------------------------------------------------------------- Cartesian Forces: Max 0.026747507 RMS 0.007743651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023948658 RMS 0.003920186 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.16907 -0.00906 0.00642 0.00818 0.01050 Eigenvalues --- 0.01203 0.01367 0.01504 0.01805 0.02084 Eigenvalues --- 0.02205 0.02279 0.02888 0.02913 0.03311 Eigenvalues --- 0.03458 0.03598 0.03769 0.03966 0.04283 Eigenvalues --- 0.04489 0.04740 0.04902 0.04952 0.05567 Eigenvalues --- 0.05700 0.06265 0.06916 0.07362 0.07590 Eigenvalues --- 0.08286 0.08449 0.09425 0.11848 0.12376 Eigenvalues --- 0.12558 0.16476 0.16740 0.21898 0.26461 Eigenvalues --- 0.26776 0.28481 0.28566 0.30082 0.31582 Eigenvalues --- 0.31762 0.32010 0.32411 0.32521 0.33495 Eigenvalues --- 0.34113 0.35507 0.36503 0.37442 0.39283 Eigenvalues --- 0.40011 0.40452 0.42013 0.47808 0.52006 Eigenvalues --- 0.71095 1.19057 1.20218 Eigenvectors required to have negative eigenvalues: R7 A46 A44 R16 R11 1 0.31500 0.31196 0.29227 0.27756 0.27734 D72 D73 D66 A47 R18 1 -0.23742 -0.21347 0.21264 0.18809 -0.17866 RFO step: Lambda0=3.525556664D-03 Lambda=-1.02088381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.09108247 RMS(Int)= 0.00465819 Iteration 2 RMS(Cart)= 0.00550981 RMS(Int)= 0.00166837 Iteration 3 RMS(Cart)= 0.00002143 RMS(Int)= 0.00166832 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00166832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81754 0.01220 0.00000 0.01838 0.01585 2.83339 R2 2.87697 -0.00006 0.00000 -0.01367 -0.01554 2.86143 R3 2.12397 0.00113 0.00000 -0.00035 -0.00035 2.12363 R4 2.09389 0.00776 0.00000 0.03747 0.03864 2.13254 R5 2.70110 -0.01000 0.00000 -0.07879 -0.07976 2.62133 R6 2.09505 -0.00104 0.00000 -0.00155 -0.00155 2.09350 R7 4.36497 -0.00987 0.00000 -0.15517 -0.15731 4.20766 R8 2.81035 -0.00181 0.00000 -0.00060 -0.00080 2.80955 R9 2.59009 0.02395 0.00000 0.05438 0.05591 2.64600 R10 2.07790 0.00160 0.00000 0.00480 0.00480 2.08270 R11 4.53376 -0.00937 0.00000 -0.04589 -0.04557 4.48818 R12 2.13145 0.00016 0.00000 0.00024 0.00024 2.13169 R13 2.12040 -0.00011 0.00000 0.00039 0.00039 2.12078 R14 4.14349 0.00048 0.00000 0.00336 0.00532 4.14881 R15 2.08122 0.00009 0.00000 -0.00150 -0.00150 2.07972 R16 2.60458 0.01067 0.00000 0.10470 0.10538 2.70996 R17 2.08088 0.00121 0.00000 -0.00217 -0.00217 2.07871 R18 2.67921 0.00984 0.00000 -0.01587 -0.01407 2.66514 R19 2.77829 -0.00016 0.00000 0.00688 0.00671 2.78500 R20 2.03939 0.00578 0.00000 0.01142 0.01200 2.05140 R21 2.85218 -0.00228 0.00000 -0.01617 -0.01569 2.83648 R22 2.11999 -0.00742 0.00000 -0.03506 -0.03404 2.08594 R23 2.30540 0.00227 0.00000 0.00149 0.00149 2.30689 R24 2.64094 0.00317 0.00000 0.00597 0.00577 2.64671 R25 2.30759 0.00232 0.00000 0.00167 0.00167 2.30926 R26 2.67411 0.00326 0.00000 0.00596 0.00529 2.67940 A1 1.97535 0.00267 0.00000 0.00705 0.00634 1.98169 A2 1.88865 -0.00117 0.00000 -0.01294 -0.01315 1.87550 A3 1.88683 0.00142 0.00000 0.02622 0.02469 1.91152 A4 1.90024 0.00066 0.00000 0.03122 0.03173 1.93198 A5 1.94423 -0.00465 0.00000 -0.04683 -0.04599 1.89824 A6 1.86457 0.00107 0.00000 -0.00491 -0.00348 1.86110 A7 2.05191 0.00352 0.00000 0.05954 0.06265 2.11456 A8 1.99445 0.00018 0.00000 -0.01807 -0.01935 1.97510 A9 1.51862 -0.00123 0.00000 0.02986 0.02803 1.54664 A10 2.05074 -0.00309 0.00000 -0.02189 -0.02355 2.02719 A11 2.28367 -0.00070 0.00000 -0.05276 -0.05409 2.22957 A12 1.44731 0.00089 0.00000 -0.01791 -0.01870 1.42861 A13 2.10413 -0.00104 0.00000 -0.01419 -0.01291 2.09122 A14 2.05289 -0.00050 0.00000 -0.02042 -0.02093 2.03196 A15 1.36298 0.00163 0.00000 -0.02386 -0.02739 1.33559 A16 2.10925 0.00122 0.00000 0.03309 0.03244 2.14169 A17 2.09758 -0.00052 0.00000 -0.01643 -0.01689 2.08069 A18 1.41219 0.00024 0.00000 0.03794 0.03985 1.45205 A19 1.98811 -0.00179 0.00000 0.00269 -0.00110 1.98701 A20 1.89374 -0.00002 0.00000 0.00192 0.00343 1.89717 A21 1.92944 0.00100 0.00000 -0.00091 -0.00024 1.92921 A22 1.86450 0.00201 0.00000 0.00306 0.00423 1.86873 A23 1.92746 -0.00078 0.00000 -0.01220 -0.01104 1.91642 A24 1.85423 -0.00027 0.00000 0.00622 0.00566 1.85989 A25 1.81264 -0.00610 0.00000 -0.04409 -0.04871 1.76393 A26 2.05341 0.00419 0.00000 0.02326 0.02521 2.07862 A27 2.07646 -0.00321 0.00000 -0.03303 -0.03692 2.03954 A28 2.13088 -0.00085 0.00000 0.00628 0.00772 2.13861 A29 2.05525 -0.00113 0.00000 0.00529 0.00446 2.05970 A30 2.13643 -0.00188 0.00000 0.00775 0.00797 2.14439 A31 2.07946 0.00307 0.00000 -0.01662 -0.01648 2.06298 A32 1.88936 -0.00164 0.00000 -0.00953 -0.00984 1.87952 A33 2.23882 -0.00051 0.00000 0.04027 0.04034 2.27916 A34 2.13788 0.00124 0.00000 -0.01710 -0.01962 2.11826 A35 1.83549 0.00130 0.00000 0.02026 0.01895 1.85444 A36 2.14652 -0.00681 0.00000 -0.02749 -0.02924 2.11728 A37 2.04177 0.00361 0.00000 0.07457 0.07422 2.11599 A38 2.33415 0.00010 0.00000 0.00429 0.00357 2.33772 A39 1.91222 -0.00121 0.00000 -0.00830 -0.00772 1.90450 A40 2.03666 0.00114 0.00000 0.00471 0.00403 2.04069 A41 2.36797 -0.00050 0.00000 -0.00353 -0.00349 2.36448 A42 1.90261 -0.00042 0.00000 0.00041 0.00029 1.90290 A43 2.01243 0.00091 0.00000 0.00297 0.00299 2.01542 A44 1.32047 -0.01189 0.00000 0.00236 0.00324 1.32371 A45 0.97725 0.00618 0.00000 0.04229 0.04173 1.01898 A46 0.97033 -0.00883 0.00000 0.05738 0.05679 1.02712 A47 1.65079 -0.00274 0.00000 0.01517 0.00720 1.65799 A48 1.88404 0.00198 0.00000 -0.00089 -0.00115 1.88289 D1 -0.55078 -0.00302 0.00000 0.07869 0.07914 -0.47164 D2 -3.06027 -0.00274 0.00000 0.05856 0.05847 -3.00180 D3 1.81165 -0.00312 0.00000 0.06217 0.06420 1.87586 D4 1.55678 -0.00130 0.00000 0.11357 0.11412 1.67090 D5 -0.95271 -0.00102 0.00000 0.09344 0.09345 -0.85927 D6 -2.36398 -0.00140 0.00000 0.09706 0.09919 -2.26479 D7 -2.71299 0.00009 0.00000 0.11471 0.11585 -2.59715 D8 1.06070 0.00037 0.00000 0.09459 0.09518 1.15587 D9 -0.35056 -0.00002 0.00000 0.09820 0.10091 -0.24965 D10 -0.04518 -0.00198 0.00000 -0.10205 -0.10173 -0.14691 D11 2.02891 -0.00059 0.00000 -0.09518 -0.09470 1.93420 D12 -2.22746 -0.00037 0.00000 -0.08708 -0.08600 -2.31345 D13 -2.14615 -0.00269 0.00000 -0.11199 -0.11186 -2.25801 D14 -0.07207 -0.00130 0.00000 -0.10512 -0.10484 -0.17690 D15 1.95476 -0.00107 0.00000 -0.09702 -0.09613 1.85863 D16 2.08526 -0.00166 0.00000 -0.09771 -0.09929 1.98597 D17 -2.12384 -0.00027 0.00000 -0.09083 -0.09226 -2.21610 D18 -0.09701 -0.00005 0.00000 -0.08273 -0.08355 -0.18057 D19 0.38129 -0.00156 0.00000 -0.12598 -0.12319 0.25810 D20 -1.79954 -0.00282 0.00000 -0.12193 -0.11724 -1.91678 D21 2.41042 -0.00167 0.00000 -0.13050 -0.12802 2.28240 D22 -2.69111 0.00045 0.00000 -0.06601 -0.06688 -2.75799 D23 0.67160 -0.00006 0.00000 -0.04997 -0.04945 0.62215 D24 -0.20205 0.00144 0.00000 -0.04253 -0.04285 -0.24490 D25 -3.12253 0.00094 0.00000 -0.02649 -0.02541 3.13524 D26 1.63846 -0.00095 0.00000 -0.13389 -0.13114 1.50733 D27 -1.28202 -0.00145 0.00000 -0.11785 -0.11370 -1.39572 D28 0.20033 -0.00020 0.00000 -0.05860 -0.05930 0.14102 D29 -1.98783 0.00124 0.00000 0.04543 0.04415 -1.94368 D30 2.37449 0.00319 0.00000 0.02844 0.02633 2.40082 D31 0.18633 0.00463 0.00000 0.13247 0.12978 0.31611 D32 -1.80535 -0.00048 0.00000 -0.03753 -0.03699 -1.84234 D33 2.28968 0.00096 0.00000 0.06650 0.06646 2.35614 D34 0.60449 0.00003 0.00000 0.03909 0.03919 0.64367 D35 -1.48619 -0.00023 0.00000 0.03298 0.03266 -1.45353 D36 2.78781 -0.00063 0.00000 0.03013 0.02928 2.81709 D37 -2.73202 -0.00168 0.00000 0.03422 0.03519 -2.69683 D38 1.46049 -0.00194 0.00000 0.02811 0.02866 1.48915 D39 -0.54870 -0.00234 0.00000 0.02526 0.02528 -0.52342 D40 -1.45808 -0.00020 0.00000 0.07259 0.07408 -1.38400 D41 2.73443 -0.00046 0.00000 0.06647 0.06755 2.80198 D42 0.72524 -0.00086 0.00000 0.06363 0.06417 0.78942 D43 -0.54022 -0.00139 0.00000 0.00972 0.00939 -0.53083 D44 2.76911 -0.00209 0.00000 0.03610 0.03718 2.80628 D45 2.80262 0.00058 0.00000 0.02097 0.02004 2.82266 D46 -0.17124 -0.00012 0.00000 0.04735 0.04782 -0.12341 D47 1.09683 -0.00021 0.00000 -0.04089 -0.04411 1.05272 D48 -1.87702 -0.00091 0.00000 -0.01451 -0.01632 -1.89335 D49 2.04812 -0.00028 0.00000 0.04906 0.04877 2.09689 D50 -0.02155 0.00007 0.00000 0.07983 0.07882 0.05727 D51 -2.12491 -0.00141 0.00000 0.02174 0.02085 -2.10407 D52 -0.27902 0.00056 0.00000 0.08860 0.08762 -0.19140 D53 0.46185 -0.00424 0.00000 0.19321 0.19195 0.65381 D54 -0.11241 0.00001 0.00000 0.00391 0.00415 -0.10826 D55 2.86709 0.00021 0.00000 -0.01925 -0.02000 2.84709 D56 -3.02265 -0.00116 0.00000 0.01878 0.02021 -3.00243 D57 -0.04314 -0.00095 0.00000 -0.00438 -0.00394 -0.04708 D58 0.04234 -0.00060 0.00000 -0.04467 -0.04457 -0.00223 D59 2.44089 -0.00063 0.00000 0.07163 0.07109 2.51198 D60 -2.90263 0.00441 0.00000 -0.11892 -0.11983 -3.02246 D61 -0.50408 0.00438 0.00000 -0.00262 -0.00416 -0.50825 D62 3.13170 0.00133 0.00000 0.06205 0.06272 -3.08877 D63 -0.03166 0.00130 0.00000 0.05249 0.05184 0.02018 D64 -0.19273 -0.00354 0.00000 0.13886 0.13767 -0.05506 D65 2.92710 -0.00357 0.00000 0.12930 0.12679 3.05389 D66 -1.73343 -0.00954 0.00000 -0.00897 -0.00532 -1.73875 D67 1.62992 -0.00357 0.00000 -0.09476 -0.09158 1.53834 D68 3.12081 -0.00218 0.00000 -0.02409 -0.02218 3.09863 D69 -0.04030 -0.00017 0.00000 0.02345 0.02365 -0.01665 D70 0.66956 0.00303 0.00000 -0.08255 -0.08572 0.58384 D71 -2.49154 0.00503 0.00000 -0.03501 -0.03989 -2.53143 D72 2.05804 0.00680 0.00000 -0.08098 -0.08244 1.97560 D73 1.31285 0.00220 0.00000 -0.17656 -0.17689 1.13596 D74 -1.90590 0.00516 0.00000 0.02037 0.02026 -1.88564 D75 -2.65109 0.00056 0.00000 -0.07522 -0.07419 -2.72528 D76 0.02131 0.00099 0.00000 0.00801 0.00787 0.02918 D77 -3.13606 0.00260 0.00000 0.04648 0.04491 -3.09116 D78 0.00548 -0.00132 0.00000 -0.03647 -0.03610 -0.03063 D79 3.13025 -0.00136 0.00000 -0.04395 -0.04464 3.08561 Item Value Threshold Converged? Maximum Force 0.023949 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.387633 0.001800 NO RMS Displacement 0.090151 0.001200 NO Predicted change in Energy=-6.076377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550368 0.727061 0.228994 2 6 0 0.429119 0.062972 -0.512545 3 6 0 0.089490 2.738714 -0.148725 4 6 0 1.298744 2.191379 0.521012 5 1 0 1.710302 0.153800 1.182232 6 1 0 2.503888 0.634539 -0.367435 7 1 0 1.147980 2.317953 1.631745 8 1 0 2.196286 2.807196 0.247737 9 6 0 -0.874912 0.523339 -0.404133 10 1 0 -1.704942 -0.159636 -0.640320 11 6 0 -1.053467 1.941025 -0.282542 12 1 0 -2.052745 2.357669 -0.477125 13 1 0 0.084264 3.823891 -0.341152 14 1 0 0.553845 -1.034371 -0.599573 15 6 0 0.930352 2.084069 -2.251694 16 6 0 0.822709 0.678015 -2.273290 17 6 0 -0.411192 0.363336 -3.067944 18 6 0 -0.204788 2.631853 -3.015473 19 1 0 1.720483 2.726200 -1.875149 20 1 0 1.718186 0.034904 -2.327828 21 8 0 -0.946303 -0.673648 -3.426498 22 8 0 -0.572275 3.748371 -3.349614 23 8 0 -1.012228 1.560957 -3.475471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499364 0.000000 3 C 2.514674 2.721637 0.000000 4 C 1.514205 2.520834 1.486748 0.000000 5 H 1.123775 2.126488 3.328703 2.181357 0.000000 6 H 1.128489 2.156945 3.210094 2.159968 1.806200 7 H 2.158834 3.193694 2.113650 1.128042 2.280751 8 H 2.178193 3.351368 2.144868 1.122270 2.854815 9 C 2.514823 1.387150 2.429649 2.891891 3.055560 10 H 3.484104 2.149441 3.444138 3.987242 3.883791 11 C 2.918104 2.403756 1.400202 2.498254 3.602521 12 H 4.017451 3.380316 2.200503 3.500916 4.665944 13 H 3.473454 3.780583 1.102118 2.209839 4.293515 14 H 2.186829 1.107832 3.828193 3.495146 2.433922 15 C 2.894772 2.713061 2.357560 2.799130 4.015733 16 C 2.606400 1.906151 3.049241 3.213255 3.606003 17 C 3.853545 2.706733 3.796702 4.375640 4.754855 18 C 4.151551 3.642202 2.883793 3.867991 5.237275 19 H 2.907390 3.258388 2.375045 2.491082 3.995613 20 H 2.654163 2.226596 3.835588 3.597528 3.512082 21 O 4.643056 3.305376 4.843643 5.369493 5.383551 22 O 5.142019 4.757511 3.420969 4.572383 6.218419 23 O 4.580976 3.619443 3.697044 4.659389 5.575524 6 7 8 9 10 6 H 0.000000 7 H 2.944332 0.000000 8 H 2.278924 1.803824 0.000000 9 C 3.380828 3.384898 3.882421 0.000000 10 H 4.291787 4.409070 4.980996 1.100541 0.000000 11 C 3.790631 2.941588 3.404753 1.434050 2.228273 12 H 4.872793 3.833217 4.333793 2.181144 2.546454 13 H 4.003403 2.700309 2.416836 3.437678 4.377128 14 H 2.577172 4.070609 4.263001 2.122734 2.422590 15 C 2.850892 3.896558 2.893554 3.018002 3.817789 16 C 2.541759 4.247882 3.574311 2.529741 3.123664 17 C 3.982963 5.323404 4.874949 2.708602 2.800116 18 C 4.282324 4.850274 4.055175 3.422571 3.960332 19 H 2.694804 3.576693 2.177061 3.708444 4.646116 20 H 2.195457 4.606047 3.814147 3.265475 3.821431 21 O 4.793020 6.238712 5.957528 3.251548 2.933007 22 O 5.296425 5.460706 4.635911 4.378159 4.888326 23 O 4.783431 5.596713 5.070498 3.244784 3.387975 11 12 13 14 15 11 C 0.000000 12 H 1.100005 0.000000 13 H 2.200693 2.595207 0.000000 14 H 3.396607 4.279631 4.887739 0.000000 15 C 2.798849 3.481784 2.719010 3.549074 0.000000 16 C 3.013023 3.783607 3.764969 2.409540 1.410333 17 C 3.264978 3.658470 4.433543 2.996287 2.329576 18 C 2.943877 3.151719 2.942192 4.455704 1.473760 19 H 3.293584 4.040734 2.497056 4.138844 1.085553 20 H 3.936820 4.800027 4.579629 2.342200 2.196715 21 O 4.090532 4.371715 5.550611 3.220569 3.536524 22 O 3.592349 3.518100 3.080192 5.630763 2.496642 23 O 3.215734 3.272232 4.018347 4.178409 2.354760 16 17 18 19 20 16 C 0.000000 17 C 1.501003 0.000000 18 C 2.328963 2.278492 0.000000 19 H 2.271469 3.398517 2.239622 0.000000 20 H 1.103833 2.278133 3.303760 2.729102 0.000000 21 O 2.507246 1.220754 3.412495 4.591012 2.967933 22 O 3.539991 3.400551 1.222010 2.911292 4.481082 23 O 2.364703 1.400578 1.417877 3.374393 3.331829 21 22 23 21 O 0.000000 22 O 4.438475 0.000000 23 O 2.236114 2.234766 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 -2.298438 0.700698 -0.680268 2 6 0 -1.168668 1.377381 0.036540 3 6 0 -1.388731 -1.282343 0.570159 4 6 0 -2.478171 -0.751572 -0.291132 5 1 0 -3.232752 1.287554 -0.466893 6 1 0 -2.127381 0.759485 -1.794167 7 1 0 -3.439481 -0.853937 0.290144 8 1 0 -2.587111 -1.393487 -1.205226 9 6 0 -0.755652 0.950202 1.289983 10 1 0 -0.205067 1.648206 1.938702 11 6 0 -0.807438 -0.460348 1.543293 12 1 0 -0.236449 -0.856675 2.395882 13 1 0 -1.218212 -2.370467 0.530494 14 1 0 -1.129757 2.469652 -0.144352 15 6 0 0.214682 -0.686913 -1.052375 16 6 0 0.287818 0.720659 -1.003065 17 6 0 1.508287 1.049784 -0.193657 18 6 0 1.361148 -1.221635 -0.296295 19 1 0 -0.448695 -1.340544 -1.610158 20 1 0 -0.011595 1.341202 -1.865460 21 8 0 2.057223 2.092366 0.125612 22 8 0 1.804934 -2.335107 -0.058507 23 8 0 2.111277 -0.140567 0.231886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605893 0.8755667 0.6629964 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5475185113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 0.031549 -0.012966 -0.003430 Ang= 3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.409654493740E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.003474445 -0.002917506 -0.001629112 2 6 0.017559768 -0.011403976 0.001014251 3 6 -0.012233805 -0.018246060 -0.012349539 4 6 -0.002865038 0.003938833 0.005790919 5 1 0.000081532 0.002104846 0.001291041 6 1 -0.001727305 -0.001379122 0.002283431 7 1 0.000390217 0.001081305 -0.000001650 8 1 0.000885935 -0.000622356 0.000333984 9 6 -0.019097860 0.047314064 0.006393118 10 1 -0.003020170 0.004183081 0.003104336 11 6 0.013577162 -0.025170107 -0.003069477 12 1 0.002042903 0.002190400 0.002025608 13 1 -0.004357948 -0.001542399 0.002527254 14 1 0.002322524 -0.001902496 -0.003486766 15 6 -0.015597553 0.013338813 0.011132297 16 6 0.010695144 -0.006225033 0.006164756 17 6 0.002333731 -0.000677131 -0.006416720 18 6 0.001566387 0.000956337 -0.002661198 19 1 0.007181667 -0.002531875 -0.007890473 20 1 -0.002215101 -0.001915204 -0.006242711 21 8 -0.000728951 0.000080486 0.000768840 22 8 -0.000687283 -0.000391251 0.001120325 23 8 0.000419597 -0.000263651 -0.000202514 ------------------------------------------------------------------- Cartesian Forces: Max 0.047314064 RMS 0.009095703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036036914 RMS 0.004465349 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16724 -0.00791 0.00546 0.00816 0.01029 Eigenvalues --- 0.01198 0.01387 0.01517 0.01826 0.02088 Eigenvalues --- 0.02246 0.02371 0.02824 0.03014 0.03324 Eigenvalues --- 0.03478 0.03642 0.03818 0.03971 0.04289 Eigenvalues --- 0.04508 0.04724 0.04913 0.04951 0.05698 Eigenvalues --- 0.05847 0.06217 0.06951 0.07411 0.08049 Eigenvalues --- 0.08397 0.08428 0.09443 0.11894 0.12375 Eigenvalues --- 0.12558 0.16516 0.16743 0.22189 0.26503 Eigenvalues --- 0.26683 0.28523 0.29765 0.30974 0.31585 Eigenvalues --- 0.31834 0.32015 0.32409 0.32620 0.33575 Eigenvalues --- 0.34657 0.35683 0.36949 0.37780 0.39570 Eigenvalues --- 0.40086 0.41021 0.42296 0.47827 0.52099 Eigenvalues --- 0.71068 1.19056 1.20219 Eigenvectors required to have negative eigenvalues: R7 A46 A44 R11 R16 1 -0.33254 -0.31532 -0.29857 -0.27671 -0.25855 D72 D66 D73 D53 A47 1 0.23172 -0.22139 0.20189 -0.19021 -0.17643 RFO step: Lambda0=8.868965052D-04 Lambda=-1.40069888D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.06297736 RMS(Int)= 0.00312082 Iteration 2 RMS(Cart)= 0.00335487 RMS(Int)= 0.00119029 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00119028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83339 -0.00238 0.00000 -0.00452 -0.00421 2.82917 R2 2.86143 0.00179 0.00000 0.01751 0.01735 2.87878 R3 2.12363 0.00003 0.00000 -0.00165 -0.00165 2.12197 R4 2.13254 -0.00057 0.00000 -0.01554 -0.01415 2.11839 R5 2.62133 0.02375 0.00000 0.06205 0.06219 2.68353 R6 2.09350 0.00242 0.00000 -0.00262 -0.00262 2.09088 R7 4.20766 0.00207 0.00000 0.01375 0.01258 4.22023 R8 2.80955 0.00285 0.00000 -0.00616 -0.00607 2.80348 R9 2.64600 -0.01820 0.00000 -0.04625 -0.04637 2.59963 R10 2.08270 -0.00194 0.00000 -0.00109 -0.00109 2.08162 R11 4.48818 0.00059 0.00000 0.00362 0.00350 4.49169 R12 2.13169 0.00007 0.00000 -0.00061 -0.00061 2.13108 R13 2.12078 0.00029 0.00000 -0.00130 -0.00130 2.11949 R14 4.14881 0.00280 0.00000 -0.02070 -0.02060 4.12821 R15 2.07972 -0.00098 0.00000 0.00106 0.00106 2.08078 R16 2.70996 -0.03604 0.00000 -0.10261 -0.10254 2.60742 R17 2.07871 -0.00138 0.00000 0.00246 0.00246 2.08117 R18 2.66514 0.00667 0.00000 0.00584 0.00614 2.67128 R19 2.78500 -0.00049 0.00000 0.00404 0.00388 2.78888 R20 2.05140 -0.00187 0.00000 0.00176 0.00228 2.05368 R21 2.83648 0.00216 0.00000 0.00237 0.00256 2.83904 R22 2.08594 -0.00290 0.00000 -0.02515 -0.02536 2.06059 R23 2.30689 0.00003 0.00000 0.00000 0.00000 2.30690 R24 2.64671 0.00050 0.00000 0.00104 0.00107 2.64778 R25 2.30926 -0.00046 0.00000 -0.00078 -0.00078 2.30849 R26 2.67940 -0.00008 0.00000 -0.00403 -0.00418 2.67522 A1 1.98169 -0.00527 0.00000 -0.00212 -0.00361 1.97809 A2 1.87550 0.00332 0.00000 0.02038 0.02091 1.89641 A3 1.91152 -0.00077 0.00000 0.00610 0.00579 1.91731 A4 1.93198 -0.00121 0.00000 0.00124 0.00161 1.93359 A5 1.89824 0.00499 0.00000 -0.01178 -0.01087 1.88736 A6 1.86110 -0.00088 0.00000 -0.01434 -0.01455 1.84655 A7 2.11456 -0.00450 0.00000 -0.03712 -0.03616 2.07839 A8 1.97510 0.00035 0.00000 0.02223 0.02183 1.99693 A9 1.54664 0.00157 0.00000 0.00108 -0.00070 1.54594 A10 2.02719 0.00417 0.00000 0.03561 0.03513 2.06232 A11 2.22957 0.00111 0.00000 0.01145 0.01127 2.24084 A12 1.42861 -0.00230 0.00000 -0.03787 -0.03656 1.39204 A13 2.09122 0.00336 0.00000 -0.01450 -0.01445 2.07677 A14 2.03196 0.00003 0.00000 0.02090 0.02034 2.05231 A15 1.33559 0.00017 0.00000 -0.02542 -0.02618 1.30942 A16 2.14169 -0.00416 0.00000 -0.02005 -0.02189 2.11979 A17 2.08069 0.00427 0.00000 0.04831 0.04792 2.12861 A18 1.45205 -0.00043 0.00000 0.04730 0.04783 1.49987 A19 1.98701 -0.00189 0.00000 -0.01048 -0.01256 1.97444 A20 1.89717 0.00103 0.00000 0.00907 0.00959 1.90676 A21 1.92921 -0.00007 0.00000 -0.00591 -0.00524 1.92397 A22 1.86873 -0.00054 0.00000 -0.01039 -0.00946 1.85927 A23 1.91642 0.00212 0.00000 0.01552 0.01589 1.93231 A24 1.85989 -0.00060 0.00000 0.00284 0.00256 1.86245 A25 1.76393 0.00112 0.00000 0.02272 0.01952 1.78345 A26 2.07862 0.00468 0.00000 0.08345 0.08415 2.16277 A27 2.03954 0.00223 0.00000 0.02437 0.02338 2.06292 A28 2.13861 -0.00686 0.00000 -0.10891 -0.10863 2.02998 A29 2.05970 0.00505 0.00000 0.01460 0.01349 2.07320 A30 2.14439 -0.00535 0.00000 -0.10373 -0.10362 2.04077 A31 2.06298 0.00054 0.00000 0.09385 0.09446 2.15744 A32 1.87952 0.00174 0.00000 0.00174 0.00199 1.88151 A33 2.27916 -0.00351 0.00000 0.00068 -0.00029 2.27887 A34 2.11826 0.00135 0.00000 -0.00684 -0.00683 2.11143 A35 1.85444 -0.00345 0.00000 -0.00531 -0.00596 1.84848 A36 2.11728 0.00842 0.00000 0.08653 0.08614 2.20342 A37 2.11599 -0.00539 0.00000 -0.03302 -0.03443 2.08156 A38 2.33772 -0.00031 0.00000 -0.00017 -0.00027 2.33745 A39 1.90450 0.00113 0.00000 0.00307 0.00326 1.90776 A40 2.04069 -0.00077 0.00000 -0.00304 -0.00316 2.03754 A41 2.36448 0.00060 0.00000 -0.00184 -0.00178 2.36270 A42 1.90290 -0.00077 0.00000 -0.00092 -0.00133 1.90157 A43 2.01542 0.00015 0.00000 0.00208 0.00214 2.01756 A44 1.32371 -0.00299 0.00000 -0.02796 -0.02631 1.29740 A45 1.01898 -0.00163 0.00000 -0.00113 -0.00079 1.01819 A46 1.02712 -0.00183 0.00000 0.05223 0.05154 1.07866 A47 1.65799 -0.00220 0.00000 -0.05784 -0.06487 1.59311 A48 1.88289 0.00135 0.00000 0.00028 0.00007 1.88296 D1 -0.47164 0.00287 0.00000 0.07893 0.07884 -0.39280 D2 -3.00180 0.00123 0.00000 0.03085 0.03053 -2.97128 D3 1.87586 0.00309 0.00000 0.07386 0.07336 1.94922 D4 1.67090 0.00027 0.00000 0.09382 0.09377 1.76467 D5 -0.85927 -0.00137 0.00000 0.04573 0.04546 -0.81380 D6 -2.26479 0.00049 0.00000 0.08874 0.08830 -2.17649 D7 -2.59715 0.00063 0.00000 0.09111 0.09109 -2.50605 D8 1.15587 -0.00101 0.00000 0.04302 0.04278 1.19866 D9 -0.24965 0.00085 0.00000 0.08603 0.08562 -0.16403 D10 -0.14691 0.00162 0.00000 -0.09485 -0.09512 -0.24203 D11 1.93420 0.00044 0.00000 -0.10833 -0.10841 1.82580 D12 -2.31345 0.00028 0.00000 -0.10290 -0.10265 -2.41610 D13 -2.25801 0.00190 0.00000 -0.12072 -0.12099 -2.37900 D14 -0.17690 0.00073 0.00000 -0.13420 -0.13427 -0.31117 D15 1.85863 0.00056 0.00000 -0.12877 -0.12851 1.73012 D16 1.98597 0.00069 0.00000 -0.09704 -0.09797 1.88800 D17 -2.21610 -0.00048 0.00000 -0.11052 -0.11126 -2.32736 D18 -0.18057 -0.00065 0.00000 -0.10509 -0.10550 -0.28607 D19 0.25810 -0.00086 0.00000 -0.08571 -0.08653 0.17157 D20 -1.91678 0.00291 0.00000 -0.07924 -0.07860 -1.99537 D21 2.28240 0.00217 0.00000 -0.06642 -0.06695 2.21545 D22 -2.75799 0.00048 0.00000 -0.01756 -0.01787 -2.77586 D23 0.62215 0.00126 0.00000 0.00298 0.00312 0.62527 D24 -0.24490 0.00080 0.00000 0.02650 0.02664 -0.21825 D25 3.13524 0.00158 0.00000 0.04703 0.04763 -3.10032 D26 1.50733 0.00191 0.00000 0.01138 0.01286 1.52019 D27 -1.39572 0.00269 0.00000 0.03191 0.03384 -1.36188 D28 0.14102 -0.00043 0.00000 -0.04844 -0.04829 0.09273 D29 -1.94368 -0.00059 0.00000 0.09591 0.09694 -1.84674 D30 2.40082 -0.00451 0.00000 -0.09249 -0.09296 2.30785 D31 0.31611 -0.00468 0.00000 0.05185 0.05227 0.36838 D32 -1.84234 -0.00072 0.00000 -0.07417 -0.07432 -1.91666 D33 2.35614 -0.00089 0.00000 0.07018 0.07091 2.42705 D34 0.64367 0.00278 0.00000 0.08449 0.08454 0.72821 D35 -1.45353 0.00303 0.00000 0.08670 0.08656 -1.36698 D36 2.81709 0.00295 0.00000 0.08108 0.08065 2.89774 D37 -2.69683 -0.00186 0.00000 0.00908 0.00925 -2.68758 D38 1.48915 -0.00161 0.00000 0.01129 0.01127 1.50042 D39 -0.52342 -0.00169 0.00000 0.00567 0.00536 -0.51806 D40 -1.38400 -0.00228 0.00000 0.04226 0.04280 -1.34120 D41 2.80198 -0.00203 0.00000 0.04447 0.04481 2.84679 D42 0.78942 -0.00211 0.00000 0.03885 0.03890 0.82832 D43 -0.53083 -0.00238 0.00000 -0.01635 -0.01607 -0.54691 D44 2.80628 -0.00396 0.00000 -0.05576 -0.05332 2.75296 D45 2.82266 0.00200 0.00000 0.05912 0.05721 2.87987 D46 -0.12341 0.00042 0.00000 0.01971 0.01997 -0.10345 D47 1.05272 0.00223 0.00000 -0.02918 -0.03135 1.02137 D48 -1.89335 0.00065 0.00000 -0.06859 -0.06859 -1.96194 D49 2.09689 0.00292 0.00000 0.03958 0.03879 2.13567 D50 0.05727 -0.00108 0.00000 0.06834 0.06926 0.12653 D51 -2.10407 0.00305 0.00000 0.05255 0.05050 -2.05356 D52 -0.19140 0.00064 0.00000 0.06414 0.06458 -0.12682 D53 0.65381 -0.00093 0.00000 0.18590 0.18483 0.83864 D54 -0.10826 -0.00023 0.00000 -0.03552 -0.03579 -0.14405 D55 2.84709 0.00057 0.00000 -0.02014 -0.01910 2.82799 D56 -3.00243 -0.00118 0.00000 -0.04347 -0.04335 -3.04579 D57 -0.04708 -0.00038 0.00000 -0.02809 -0.02666 -0.07374 D58 -0.00223 0.00052 0.00000 -0.02075 -0.02056 -0.02280 D59 2.51198 -0.00276 0.00000 0.02853 0.03197 2.54396 D60 -3.02246 0.00436 0.00000 0.02250 0.02220 -3.00026 D61 -0.50825 0.00108 0.00000 0.07177 0.07474 -0.43351 D62 -3.08877 0.00061 0.00000 0.06533 0.06511 -3.02366 D63 0.02018 -0.00040 0.00000 0.03695 0.03692 0.05710 D64 -0.05506 -0.00322 0.00000 0.02745 0.02772 -0.02734 D65 3.05389 -0.00422 0.00000 -0.00094 -0.00047 3.05342 D66 -1.73875 -0.00125 0.00000 -0.06976 -0.06658 -1.80533 D67 1.53834 0.00308 0.00000 -0.02206 -0.01962 1.51872 D68 3.09863 0.00168 0.00000 -0.00902 -0.00964 3.08899 D69 -0.01665 -0.00050 0.00000 -0.00210 -0.00231 -0.01896 D70 0.58384 -0.00112 0.00000 -0.11086 -0.10981 0.47403 D71 -2.53143 -0.00329 0.00000 -0.10394 -0.10248 -2.63391 D72 1.97560 -0.00009 0.00000 -0.06534 -0.06930 1.90630 D73 1.13596 0.00134 0.00000 -0.14976 -0.14729 0.98867 D74 -1.88564 -0.00208 0.00000 0.01042 0.00764 -1.87800 D75 -2.72528 -0.00064 0.00000 -0.07401 -0.07035 -2.79563 D76 0.02918 0.00030 0.00000 0.02506 0.02528 0.05446 D77 -3.09116 -0.00146 0.00000 0.03062 0.03115 -3.06000 D78 -0.03063 0.00006 0.00000 -0.03802 -0.03806 -0.06869 D79 3.08561 -0.00070 0.00000 -0.06014 -0.06008 3.02553 Item Value Threshold Converged? Maximum Force 0.036037 0.000450 NO RMS Force 0.004465 0.000300 NO Maximum Displacement 0.292053 0.001800 NO RMS Displacement 0.063425 0.001200 NO Predicted change in Energy=-9.434969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568988 0.743265 0.190982 2 6 0 0.436927 0.031840 -0.482608 3 6 0 0.051285 2.706727 -0.180931 4 6 0 1.259414 2.199323 0.514656 5 1 0 1.845551 0.178355 1.121194 6 1 0 2.478521 0.717078 -0.463779 7 1 0 1.059342 2.300075 1.619902 8 1 0 2.148244 2.844622 0.287674 9 6 0 -0.883008 0.531832 -0.326544 10 1 0 -1.790982 -0.070381 -0.485772 11 6 0 -1.059126 1.898885 -0.263586 12 1 0 -2.027152 2.397145 -0.429537 13 1 0 -0.010377 3.789862 -0.371755 14 1 0 0.573556 -1.062406 -0.573041 15 6 0 0.953478 2.054548 -2.229467 16 6 0 0.846147 0.647190 -2.307165 17 6 0 -0.388179 0.372442 -3.118354 18 6 0 -0.164424 2.635446 -2.998154 19 1 0 1.751467 2.682208 -1.841783 20 1 0 1.674026 -0.061733 -2.339552 21 8 0 -0.922301 -0.645431 -3.529322 22 8 0 -0.490443 3.761283 -3.342400 23 8 0 -0.987790 1.587414 -3.475446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497135 0.000000 3 C 2.509368 2.719329 0.000000 4 C 1.523386 2.523689 1.483535 0.000000 5 H 1.122900 2.139596 3.362675 2.189921 0.000000 6 H 1.121004 2.153605 3.151219 2.154206 1.789696 7 H 2.173754 3.154812 2.103460 1.127718 2.317008 8 H 2.181877 3.381373 2.153101 1.121584 2.809868 9 C 2.514920 1.420062 2.371556 2.842203 3.109008 10 H 3.522699 2.230254 3.346521 3.931581 3.983539 11 C 2.906728 2.402498 1.375664 2.464052 3.648970 12 H 4.006568 3.416017 2.116021 3.425223 4.725000 13 H 3.477473 3.786173 1.101543 2.219889 4.326239 14 H 2.198878 1.106445 3.825295 3.506047 2.455177 15 C 2.820796 2.722075 2.331479 2.764918 3.942439 16 C 2.602397 1.968534 3.065024 3.246934 3.601703 17 C 3.862605 2.782799 3.777628 4.387576 4.795935 18 C 4.093367 3.669926 2.826368 3.815409 5.200608 19 H 2.815126 3.255737 2.376899 2.455218 3.880382 20 H 2.657567 2.233252 3.867468 3.664803 3.473303 21 O 4.687821 3.404213 4.836999 5.404283 5.474206 22 O 5.082763 4.790320 3.376454 4.514266 6.182063 23 O 4.548889 3.661517 3.631304 4.620094 5.580535 6 7 8 9 10 6 H 0.000000 7 H 2.976856 0.000000 8 H 2.280396 1.804736 0.000000 9 C 3.369426 3.269260 3.861962 0.000000 10 H 4.341570 4.263481 4.961145 1.101104 0.000000 11 C 3.735196 2.862933 3.389030 1.379788 2.112578 12 H 4.808835 3.706220 4.260112 2.190677 2.479440 13 H 3.955387 2.707483 2.447032 3.373173 4.252650 14 H 2.609099 4.043670 4.299458 2.173462 2.565691 15 C 2.689282 3.858644 2.896150 3.051633 3.884309 16 C 2.463251 4.266068 3.641065 2.631757 3.284331 17 C 3.922183 5.316217 4.913872 2.839800 3.015699 18 C 4.133806 4.789208 4.023536 3.475494 4.034756 19 H 2.507836 3.550820 2.172187 3.722973 4.686625 20 H 2.184556 4.651156 3.946403 3.308012 3.929740 21 O 4.776985 6.254393 6.014830 3.412518 3.216907 22 O 5.135016 5.400130 4.580433 4.436085 4.953118 23 O 4.673643 5.537256 5.057306 3.322772 3.511631 11 12 13 14 15 11 C 0.000000 12 H 1.101308 0.000000 13 H 2.165034 2.451608 0.000000 14 H 3.395682 4.330447 4.891422 0.000000 15 C 2.817711 3.498754 2.718718 3.550140 0.000000 16 C 3.061539 3.852750 3.788910 2.450349 1.413582 17 C 3.306040 3.743714 4.400603 3.076092 2.328013 18 C 2.969996 3.181876 2.873043 4.483291 1.475813 19 H 3.317187 4.043966 2.547935 4.125447 1.086758 20 H 3.952692 4.836627 4.641576 2.309316 2.238292 21 O 4.142137 4.481812 5.520296 3.339320 3.535259 22 O 3.642942 3.564705 3.009321 5.662987 2.497292 23 O 3.227715 3.318659 3.929251 4.228865 2.353550 16 17 18 19 20 16 C 0.000000 17 C 1.502356 0.000000 18 C 2.334927 2.277215 0.000000 19 H 2.275409 3.397461 2.238307 0.000000 20 H 1.090415 2.246715 3.329929 2.789800 0.000000 21 O 2.508375 1.220757 3.408912 4.590208 2.914991 22 O 3.543410 3.397778 1.221598 2.905583 4.506227 23 O 2.369013 1.401144 1.415666 3.372085 3.330946 21 22 23 21 O 0.000000 22 O 4.431768 0.000000 23 O 2.234455 2.234001 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 -2.251697 0.695047 -0.751091 2 6 0 -1.195642 1.412771 0.030596 3 6 0 -1.365056 -1.247849 0.566463 4 6 0 -2.454683 -0.748130 -0.307534 5 1 0 -3.210808 1.274016 -0.674899 6 1 0 -1.983170 0.691146 -1.839451 7 1 0 -3.406704 -0.822293 0.292386 8 1 0 -2.583683 -1.414015 -1.200789 9 6 0 -0.854337 0.940150 1.325477 10 1 0 -0.360428 1.555304 2.093637 11 6 0 -0.864113 -0.421883 1.545895 12 1 0 -0.355298 -0.905835 2.394292 13 1 0 -1.178534 -2.333412 0.579164 14 1 0 -1.149051 2.502247 -0.156728 15 6 0 0.207094 -0.654767 -1.049827 16 6 0 0.336773 0.752393 -1.013786 17 6 0 1.553180 1.032607 -0.177779 18 6 0 1.329967 -1.231106 -0.284965 19 1 0 -0.458059 -1.288625 -1.630204 20 1 0 0.066869 1.445356 -1.811256 21 8 0 2.146382 2.051260 0.139559 22 8 0 1.756897 -2.357739 -0.083151 23 8 0 2.092964 -0.178432 0.275237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538409 0.8678184 0.6634963 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0478333350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.001994 0.008147 0.005769 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.416857193363E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.001597002 0.002217405 0.003061949 2 6 -0.017222626 0.001103706 0.006153901 3 6 0.018435644 0.006856325 -0.007253051 4 6 0.002239347 -0.001159703 0.006817879 5 1 -0.001906621 0.001918266 0.002097182 6 1 0.002914950 -0.002083067 -0.000471470 7 1 0.001436332 -0.000119046 0.000344230 8 1 0.000533252 -0.000488965 0.000217215 9 6 0.006139440 -0.015913472 -0.008077999 10 1 0.004700299 -0.007905837 0.001365737 11 6 -0.010640794 0.016008838 -0.000448468 12 1 -0.004856507 -0.005730636 0.000752988 13 1 -0.000168041 -0.000050789 0.001048529 14 1 -0.000976974 0.000845652 -0.002278339 15 6 -0.012524229 0.007503565 0.008351133 16 6 -0.006090417 0.002788226 0.007066900 17 6 0.002061987 -0.000908524 -0.003143371 18 6 0.002818406 -0.001046743 -0.003921255 19 1 0.006963101 -0.002756433 -0.007976319 20 1 0.006333102 -0.001742980 -0.006073296 21 8 -0.000455612 0.000353422 0.001312030 22 8 -0.001471103 0.000488037 0.002337949 23 8 0.000140063 -0.000177246 -0.001284054 ------------------------------------------------------------------- Cartesian Forces: Max 0.018435644 RMS 0.005870832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017736397 RMS 0.003225433 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16821 -0.00841 0.00381 0.00907 0.01022 Eigenvalues --- 0.01242 0.01402 0.01598 0.01842 0.02096 Eigenvalues --- 0.02251 0.02351 0.02799 0.03178 0.03312 Eigenvalues --- 0.03465 0.03653 0.03842 0.04026 0.04292 Eigenvalues --- 0.04507 0.04733 0.04944 0.05021 0.05793 Eigenvalues --- 0.06065 0.06872 0.07004 0.07413 0.08401 Eigenvalues --- 0.08424 0.08726 0.09553 0.11906 0.12424 Eigenvalues --- 0.12579 0.16573 0.16737 0.22438 0.26414 Eigenvalues --- 0.26641 0.28511 0.29800 0.31496 0.31723 Eigenvalues --- 0.31891 0.32033 0.32404 0.32776 0.33600 Eigenvalues --- 0.35091 0.35955 0.37152 0.38300 0.39666 Eigenvalues --- 0.40103 0.41899 0.43143 0.47983 0.52548 Eigenvalues --- 0.71113 1.19056 1.20223 Eigenvectors required to have negative eigenvalues: R7 A46 A44 R11 R16 1 -0.32849 -0.30838 -0.29898 -0.27588 -0.25986 D72 D66 D53 D73 R18 1 0.24474 -0.22487 -0.20360 0.20211 0.17729 RFO step: Lambda0=3.411656912D-05 Lambda=-1.28131630D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.05342925 RMS(Int)= 0.00313053 Iteration 2 RMS(Cart)= 0.00368232 RMS(Int)= 0.00120302 Iteration 3 RMS(Cart)= 0.00001396 RMS(Int)= 0.00120293 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 0.00596 0.00000 0.00853 0.00811 2.83729 R2 2.87878 -0.00118 0.00000 -0.00492 -0.00545 2.87334 R3 2.12197 0.00030 0.00000 -0.00115 -0.00115 2.12082 R4 2.11839 0.00309 0.00000 0.01392 0.01407 2.13246 R5 2.68353 -0.01430 0.00000 -0.05382 -0.05319 2.63034 R6 2.09088 -0.00077 0.00000 -0.00219 -0.00219 2.08869 R7 4.22023 0.00128 0.00000 0.06604 0.06654 4.28678 R8 2.80348 0.00505 0.00000 0.00380 0.00440 2.80788 R9 2.59963 0.01774 0.00000 0.05400 0.05416 2.65379 R10 2.08162 -0.00022 0.00000 -0.00137 -0.00137 2.08024 R11 4.49169 -0.00150 0.00000 0.03778 0.03719 4.52888 R12 2.13108 0.00007 0.00000 -0.00150 -0.00150 2.12958 R13 2.11949 0.00010 0.00000 -0.00179 -0.00179 2.11770 R14 4.12821 0.00165 0.00000 -0.06079 -0.06121 4.06700 R15 2.08078 0.00025 0.00000 0.00205 0.00205 2.08284 R16 2.60742 0.01686 0.00000 0.03687 0.03759 2.64501 R17 2.08117 0.00156 0.00000 -0.00412 -0.00412 2.07705 R18 2.67128 0.00170 0.00000 0.00375 0.00398 2.67526 R19 2.78888 -0.00046 0.00000 0.00574 0.00633 2.79521 R20 2.05368 0.00187 0.00000 -0.00668 -0.00623 2.04744 R21 2.83904 -0.00010 0.00000 -0.00772 -0.00804 2.83100 R22 2.06059 0.00789 0.00000 0.01940 0.01869 2.07927 R23 2.30690 -0.00054 0.00000 -0.00062 -0.00062 2.30628 R24 2.64778 0.00079 0.00000 0.00909 0.00852 2.65630 R25 2.30849 0.00018 0.00000 -0.00074 -0.00074 2.30775 R26 2.67522 0.00084 0.00000 -0.00611 -0.00624 2.66899 A1 1.97809 0.00362 0.00000 -0.01635 -0.01858 1.95950 A2 1.89641 -0.00130 0.00000 0.01625 0.01730 1.91371 A3 1.91731 -0.00066 0.00000 0.00566 0.00595 1.92326 A4 1.93359 -0.00126 0.00000 -0.00197 -0.00118 1.93240 A5 1.88736 -0.00246 0.00000 0.00064 0.00137 1.88873 A6 1.84655 0.00195 0.00000 -0.00345 -0.00403 1.84252 A7 2.07839 0.00309 0.00000 0.04345 0.04172 2.12012 A8 1.99693 0.00000 0.00000 0.00233 0.00161 1.99854 A9 1.54594 -0.00066 0.00000 -0.02793 -0.02810 1.51785 A10 2.06232 -0.00269 0.00000 0.00428 0.00230 2.06462 A11 2.24084 -0.00152 0.00000 -0.05531 -0.05449 2.18635 A12 1.39204 0.00124 0.00000 -0.00599 -0.00569 1.38635 A13 2.07677 -0.00161 0.00000 0.00672 0.00454 2.08131 A14 2.05231 0.00011 0.00000 0.01213 0.01175 2.06405 A15 1.30942 0.00438 0.00000 0.05464 0.05533 1.36474 A16 2.11979 0.00128 0.00000 -0.03663 -0.03650 2.08330 A17 2.12861 -0.00270 0.00000 0.00909 0.00756 2.13617 A18 1.49987 -0.00080 0.00000 0.00885 0.00935 1.50922 A19 1.97444 -0.00167 0.00000 -0.01533 -0.01688 1.95757 A20 1.90676 -0.00032 0.00000 -0.00108 -0.00052 1.90625 A21 1.92397 0.00040 0.00000 0.00825 0.00845 1.93242 A22 1.85927 0.00245 0.00000 0.00624 0.00604 1.86531 A23 1.93231 -0.00016 0.00000 -0.00576 -0.00466 1.92765 A24 1.86245 -0.00060 0.00000 0.00905 0.00882 1.87127 A25 1.78345 -0.00037 0.00000 0.02345 0.02309 1.80654 A26 2.16277 -0.00878 0.00000 -0.08624 -0.08713 2.07564 A27 2.06292 0.00055 0.00000 0.00662 0.00663 2.06955 A28 2.02998 0.00855 0.00000 0.08832 0.08849 2.11847 A29 2.07320 -0.00455 0.00000 -0.04207 -0.04209 2.03110 A30 2.04077 0.00953 0.00000 0.12029 0.12051 2.16129 A31 2.15744 -0.00498 0.00000 -0.07453 -0.07498 2.08246 A32 1.88151 0.00044 0.00000 0.00519 0.00337 1.88488 A33 2.27887 -0.00419 0.00000 -0.04559 -0.04996 2.22891 A34 2.11143 0.00326 0.00000 0.01732 0.01174 2.12317 A35 1.84848 -0.00035 0.00000 -0.00484 -0.00356 1.84492 A36 2.20342 -0.00168 0.00000 0.02967 0.02765 2.23107 A37 2.08156 0.00107 0.00000 -0.00713 -0.00638 2.07519 A38 2.33745 -0.00002 0.00000 0.00418 0.00436 2.34182 A39 1.90776 -0.00001 0.00000 0.00272 0.00235 1.91011 A40 2.03754 0.00006 0.00000 -0.00671 -0.00653 2.03101 A41 2.36270 0.00011 0.00000 -0.00100 -0.00149 2.36120 A42 1.90157 -0.00035 0.00000 -0.00561 -0.00462 1.89695 A43 2.01756 0.00024 0.00000 0.00627 0.00569 2.02325 A44 1.29740 -0.00324 0.00000 -0.12173 -0.12378 1.17362 A45 1.01819 0.00143 0.00000 0.00578 0.00541 1.02360 A46 1.07866 -0.00066 0.00000 0.02755 0.02624 1.10490 A47 1.59311 0.00092 0.00000 -0.01437 -0.01699 1.57612 A48 1.88296 0.00026 0.00000 0.00108 0.00077 1.88373 D1 -0.39280 -0.00147 0.00000 0.09588 0.09656 -0.29624 D2 -2.97128 -0.00125 0.00000 0.00766 0.00717 -2.96411 D3 1.94922 -0.00231 0.00000 0.02767 0.02704 1.97626 D4 1.76467 -0.00155 0.00000 0.09408 0.09482 1.85950 D5 -0.81380 -0.00133 0.00000 0.00586 0.00543 -0.80837 D6 -2.17649 -0.00239 0.00000 0.02587 0.02530 -2.15119 D7 -2.50605 -0.00030 0.00000 0.10212 0.10317 -2.40288 D8 1.19866 -0.00008 0.00000 0.01390 0.01378 1.21243 D9 -0.16403 -0.00114 0.00000 0.03391 0.03365 -0.13039 D10 -0.24203 -0.00171 0.00000 -0.12559 -0.12441 -0.36644 D11 1.82580 0.00010 0.00000 -0.12813 -0.12770 1.69809 D12 -2.41610 -0.00057 0.00000 -0.11300 -0.11231 -2.52841 D13 -2.37900 -0.00169 0.00000 -0.13352 -0.13268 -2.51169 D14 -0.31117 0.00012 0.00000 -0.13605 -0.13597 -0.44715 D15 1.73012 -0.00055 0.00000 -0.12093 -0.12058 1.60954 D16 1.88800 -0.00192 0.00000 -0.12867 -0.12799 1.76001 D17 -2.32736 -0.00011 0.00000 -0.13121 -0.13129 -2.45864 D18 -0.28607 -0.00079 0.00000 -0.11609 -0.11589 -0.40196 D19 0.17157 0.00116 0.00000 -0.02947 -0.03036 0.14121 D20 -1.99537 -0.00129 0.00000 -0.01323 -0.01200 -2.00737 D21 2.21545 0.00038 0.00000 -0.00942 -0.00917 2.20627 D22 -2.77586 0.00240 0.00000 0.03390 0.03125 -2.74461 D23 0.62527 -0.00041 0.00000 -0.02004 -0.02027 0.60499 D24 -0.21825 0.00313 0.00000 0.12544 0.12433 -0.09392 D25 -3.10032 0.00032 0.00000 0.07150 0.07281 -3.02751 D26 1.52019 0.00149 0.00000 0.08316 0.08261 1.60280 D27 -1.36188 -0.00132 0.00000 0.02923 0.03109 -1.33079 D28 0.09273 0.00068 0.00000 -0.01759 -0.01774 0.07499 D29 -1.84674 -0.00004 0.00000 0.03155 0.03225 -1.81449 D30 2.30785 0.00349 0.00000 -0.01534 -0.01494 2.29292 D31 0.36838 0.00276 0.00000 0.03380 0.03505 0.40343 D32 -1.91666 0.00067 0.00000 -0.02654 -0.02636 -1.94302 D33 2.42705 -0.00005 0.00000 0.02260 0.02362 2.45068 D34 0.72821 -0.00006 0.00000 0.08709 0.08741 0.81563 D35 -1.36698 -0.00031 0.00000 0.09332 0.09398 -1.27299 D36 2.89774 -0.00089 0.00000 0.08203 0.08252 2.98026 D37 -2.68758 -0.00071 0.00000 0.01177 0.01094 -2.67664 D38 1.50042 -0.00096 0.00000 0.01800 0.01751 1.51793 D39 -0.51806 -0.00155 0.00000 0.00671 0.00605 -0.51201 D40 -1.34120 0.00091 0.00000 0.05020 0.05058 -1.29063 D41 2.84679 0.00066 0.00000 0.05643 0.05715 2.90394 D42 0.82832 0.00007 0.00000 0.04514 0.04568 0.87400 D43 -0.54691 -0.00122 0.00000 -0.00470 -0.00496 -0.55187 D44 2.75296 -0.00075 0.00000 -0.02250 -0.02352 2.72944 D45 2.87987 -0.00033 0.00000 0.06538 0.06443 2.94429 D46 -0.10345 0.00014 0.00000 0.04757 0.04586 -0.05759 D47 1.02137 0.00198 0.00000 0.07564 0.07524 1.09661 D48 -1.96194 0.00245 0.00000 0.05784 0.05668 -1.90527 D49 2.13567 0.00136 0.00000 0.03186 0.03043 2.16610 D50 0.12653 0.00078 0.00000 -0.00683 -0.00761 0.11893 D51 -2.05356 0.00072 0.00000 0.02873 0.02803 -2.02553 D52 -0.12682 -0.00100 0.00000 0.02401 0.02426 -0.10256 D53 0.83864 -0.00189 0.00000 0.07233 0.07185 0.91049 D54 -0.14405 0.00120 0.00000 -0.02359 -0.02322 -0.16728 D55 2.82799 0.00209 0.00000 0.01445 0.01327 2.84126 D56 -3.04579 0.00109 0.00000 -0.04840 -0.04976 -3.09554 D57 -0.07374 0.00198 0.00000 -0.01037 -0.01327 -0.08701 D58 -0.02280 0.00091 0.00000 -0.00487 -0.00443 -0.02722 D59 2.54396 -0.00030 0.00000 0.02086 0.02320 2.56716 D60 -3.00026 0.00393 0.00000 0.15751 0.15389 -2.84637 D61 -0.43351 0.00272 0.00000 0.18324 0.18151 -0.25199 D62 -3.02366 -0.00057 0.00000 0.02303 0.02406 -2.99960 D63 0.05710 -0.00051 0.00000 0.01559 0.01545 0.07255 D64 -0.02734 -0.00405 0.00000 -0.12764 -0.12961 -0.15694 D65 3.05342 -0.00399 0.00000 -0.13509 -0.13822 2.91520 D66 -1.80533 -0.00096 0.00000 -0.12003 -0.11597 -1.92130 D67 1.51872 0.00274 0.00000 0.06247 0.06346 1.58218 D68 3.08899 -0.00001 0.00000 -0.00008 -0.00006 3.08893 D69 -0.01896 -0.00105 0.00000 -0.00743 -0.00799 -0.02695 D70 0.47403 0.00214 0.00000 -0.03814 -0.03808 0.43596 D71 -2.63391 0.00110 0.00000 -0.04549 -0.04600 -2.67992 D72 1.90630 0.00393 0.00000 -0.02760 -0.02970 1.87660 D73 0.98867 0.00312 0.00000 -0.05665 -0.05792 0.93075 D74 -1.87800 0.00201 0.00000 0.00410 0.00391 -1.87409 D75 -2.79563 0.00120 0.00000 -0.02495 -0.02431 -2.81995 D76 0.05446 0.00074 0.00000 0.01734 0.01787 0.07233 D77 -3.06000 -0.00009 0.00000 0.01122 0.01133 -3.04868 D78 -0.06869 -0.00016 0.00000 -0.01996 -0.02018 -0.08886 D79 3.02553 -0.00012 0.00000 -0.02595 -0.02711 2.99842 Item Value Threshold Converged? Maximum Force 0.017736 0.000450 NO RMS Force 0.003225 0.000300 NO Maximum Displacement 0.231845 0.001800 NO RMS Displacement 0.054436 0.001200 NO Predicted change in Energy=-9.093121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582851 0.747158 0.196758 2 6 0 0.416901 0.025960 -0.415386 3 6 0 0.095343 2.699218 -0.251456 4 6 0 1.255911 2.194839 0.527308 5 1 0 1.926881 0.198544 1.113383 6 1 0 2.462204 0.736704 -0.510366 7 1 0 0.977754 2.272948 1.616568 8 1 0 2.150437 2.850203 0.365591 9 6 0 -0.878643 0.525659 -0.318964 10 1 0 -1.727427 -0.169023 -0.427612 11 6 0 -1.064615 1.912745 -0.341407 12 1 0 -2.064166 2.318369 -0.552224 13 1 0 0.031601 3.779913 -0.451038 14 1 0 0.551240 -1.067225 -0.507894 15 6 0 0.943107 2.067436 -2.198457 16 6 0 0.828875 0.659851 -2.297550 17 6 0 -0.407442 0.409190 -3.105629 18 6 0 -0.172801 2.671134 -2.958863 19 1 0 1.816919 2.643244 -1.917777 20 1 0 1.640213 -0.082961 -2.322628 21 8 0 -0.954613 -0.594088 -3.533979 22 8 0 -0.477924 3.803189 -3.300478 23 8 0 -1.009440 1.636580 -3.432690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501428 0.000000 3 C 2.494818 2.697514 0.000000 4 C 1.520504 2.509311 1.485864 0.000000 5 H 1.122290 2.155681 3.386841 2.186064 0.000000 6 H 1.128449 2.167358 3.085536 2.158256 1.792414 7 H 2.170262 3.080965 2.109472 1.126925 2.336063 8 H 2.184824 3.404617 2.151036 1.120639 2.764139 9 C 2.524675 1.391916 2.382764 2.838778 3.166953 10 H 3.491012 2.153210 3.402988 3.924286 3.982932 11 C 2.942327 2.400066 1.404326 2.493809 3.742185 12 H 4.041090 3.380763 2.213365 3.493360 4.816261 13 H 3.467509 3.773843 1.100817 2.229026 4.343467 14 H 2.202893 1.105286 3.802590 3.494175 2.474489 15 C 2.808818 2.761134 2.215550 2.746611 3.927958 16 C 2.607235 2.028320 2.980535 3.243204 3.612878 17 C 3.870562 2.839686 3.693686 4.376473 4.826334 18 C 4.091692 3.716715 2.720798 3.797560 5.206299 19 H 2.849771 3.326771 2.396578 2.548380 3.895714 20 H 2.653242 2.268464 3.796958 3.668541 3.459421 21 O 4.707023 3.462821 4.766888 5.399868 5.525328 22 O 5.081021 4.836520 3.293010 4.499436 6.185364 23 O 4.547960 3.705761 3.531287 4.596200 5.599706 6 7 8 9 10 6 H 0.000000 7 H 3.014546 0.000000 8 H 2.308978 1.809241 0.000000 9 C 3.352974 3.200861 3.879104 0.000000 10 H 4.287213 4.178504 4.978225 1.102189 0.000000 11 C 3.721568 2.852137 3.422752 1.399677 2.186437 12 H 4.794939 3.736175 4.346045 2.161871 2.513173 13 H 3.895186 2.727846 2.453713 3.381739 4.323057 14 H 2.627917 3.981457 4.320491 2.148846 2.450620 15 C 2.632139 3.820713 2.940188 3.037819 3.907607 16 C 2.422333 4.236103 3.692761 2.616950 3.273894 17 C 3.882979 5.262272 4.954862 2.828621 3.041129 18 C 4.084165 4.734649 4.059740 3.474240 4.109815 19 H 2.456032 3.651427 2.316859 3.782384 4.763594 20 H 2.152164 4.637502 4.011271 3.275625 3.865164 21 O 4.752670 6.203391 6.058969 3.405278 3.229154 22 O 5.082559 5.351446 4.610480 4.448843 5.058960 23 O 4.626236 5.463415 5.087695 3.308555 3.578575 11 12 13 14 15 11 C 0.000000 12 H 1.099126 0.000000 13 H 2.167954 2.557067 0.000000 14 H 3.393954 4.278383 4.875244 0.000000 15 C 2.739254 3.437549 2.610918 3.582968 0.000000 16 C 2.996922 3.763845 3.712148 2.502547 1.415686 17 C 3.214572 3.592989 4.312932 3.138009 2.323085 18 C 2.867326 3.081171 2.749611 4.528445 1.479162 19 H 3.364790 4.127118 2.575015 4.166209 1.083459 20 H 3.901816 4.756378 4.583915 2.334073 2.263975 21 O 4.060643 4.313278 5.441418 3.413011 3.531100 22 O 3.560068 3.503391 2.894731 5.707770 2.499323 23 O 3.104084 3.142350 3.816791 4.277933 2.349768 16 17 18 19 20 16 C 0.000000 17 C 1.498100 0.000000 18 C 2.342210 2.278812 0.000000 19 H 2.248179 3.368943 2.245801 0.000000 20 H 1.100303 2.246819 3.358102 2.761761 0.000000 21 O 2.506381 1.220428 3.406414 4.557830 2.908907 22 O 3.548826 3.400318 1.221208 2.919527 4.532643 23 O 2.371064 1.405651 1.412366 3.361048 3.348091 21 22 23 21 O 0.000000 22 O 4.429198 0.000000 23 O 2.233639 2.234767 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 -2.291251 0.616370 -0.742466 2 6 0 -1.290060 1.395090 0.060962 3 6 0 -1.259995 -1.259618 0.538664 4 6 0 -2.438467 -0.814345 -0.249198 5 1 0 -3.280898 1.145427 -0.727196 6 1 0 -1.981060 0.585433 -1.827004 7 1 0 -3.332586 -0.881238 0.433470 8 1 0 -2.622681 -1.512284 -1.106390 9 6 0 -0.865747 0.959102 1.312882 10 1 0 -0.450984 1.694690 2.021193 11 6 0 -0.743672 -0.417180 1.536583 12 1 0 -0.153076 -0.772977 2.392551 13 1 0 -1.028580 -2.335449 0.567512 14 1 0 -1.279988 2.480609 -0.146899 15 6 0 0.191814 -0.665612 -1.025966 16 6 0 0.297763 0.746097 -1.021491 17 6 0 1.516715 1.058728 -0.208645 18 6 0 1.338138 -1.212309 -0.267690 19 1 0 -0.393680 -1.284083 -1.695723 20 1 0 -0.009560 1.448414 -1.810776 21 8 0 2.102540 2.088525 0.084226 22 8 0 1.795158 -2.327316 -0.069595 23 8 0 2.077511 -0.137020 0.272551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603702 0.8784447 0.6672207 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8923154592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.007752 -0.007268 -0.012912 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.449991566959E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.001809864 0.000854011 -0.000023432 2 6 0.014993516 -0.005392173 0.002821996 3 6 -0.012377121 -0.003016668 -0.010858248 4 6 -0.001979061 -0.000685572 0.004134187 5 1 -0.002804083 0.000989708 0.001593329 6 1 -0.000588925 -0.002492057 0.002596964 7 1 0.001513931 0.000370599 0.000508662 8 1 0.000754773 -0.000840830 -0.000082418 9 6 -0.012927195 0.008448102 -0.002312744 10 1 -0.001233720 0.002246329 0.000495525 11 6 0.010222147 -0.007791501 0.006866037 12 1 0.002040661 0.003608038 0.000991654 13 1 0.001218178 0.000729100 0.001177135 14 1 0.000508705 -0.000090465 -0.001543518 15 6 -0.006654695 0.003678846 0.006643131 16 6 -0.003377702 -0.002740634 0.001663026 17 6 0.000105569 -0.000776918 -0.001206989 18 6 0.003009667 -0.002543557 -0.006047954 19 1 0.006670648 0.001338473 -0.003840399 20 1 0.000804695 0.004732736 -0.005261981 21 8 -0.000577577 -0.000204255 0.000732102 22 8 -0.001647392 0.000685585 0.002885496 23 8 0.000515115 -0.001106898 -0.001931560 ------------------------------------------------------------------- Cartesian Forces: Max 0.014993516 RMS 0.004489293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012397809 RMS 0.001976445 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.16723 -0.00026 0.00190 0.00944 0.01070 Eigenvalues --- 0.01224 0.01415 0.01564 0.01847 0.02109 Eigenvalues --- 0.02242 0.02366 0.02789 0.03153 0.03305 Eigenvalues --- 0.03467 0.03653 0.03921 0.04091 0.04310 Eigenvalues --- 0.04510 0.04723 0.04945 0.05028 0.05847 Eigenvalues --- 0.05965 0.06871 0.07280 0.07416 0.08274 Eigenvalues --- 0.08448 0.08872 0.09549 0.11876 0.12424 Eigenvalues --- 0.12550 0.16721 0.16756 0.22434 0.26254 Eigenvalues --- 0.26544 0.28444 0.29735 0.31501 0.31778 Eigenvalues --- 0.31879 0.32033 0.32376 0.32822 0.33576 Eigenvalues --- 0.35156 0.35979 0.37005 0.38341 0.39653 Eigenvalues --- 0.40086 0.41930 0.44477 0.47987 0.52606 Eigenvalues --- 0.71011 1.19054 1.20225 Eigenvectors required to have negative eigenvalues: R7 A46 A44 R11 R16 1 -0.32447 -0.30478 -0.30426 -0.27854 -0.26081 D72 D66 D53 D73 R18 1 0.24838 -0.21830 -0.20249 0.19744 0.17873 RFO step: Lambda0=8.935975543D-06 Lambda=-7.90108619D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.04384424 RMS(Int)= 0.00433663 Iteration 2 RMS(Cart)= 0.00292517 RMS(Int)= 0.00144755 Iteration 3 RMS(Cart)= 0.00001632 RMS(Int)= 0.00144745 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00144745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83729 -0.00251 0.00000 -0.01577 -0.01519 2.82210 R2 2.87334 -0.00033 0.00000 0.00278 0.00216 2.87549 R3 2.12082 -0.00004 0.00000 -0.00017 -0.00017 2.12066 R4 2.13246 -0.00043 0.00000 -0.00044 -0.00089 2.13157 R5 2.63034 0.01240 0.00000 0.02827 0.02887 2.65921 R6 2.08869 0.00028 0.00000 -0.00603 -0.00603 2.08266 R7 4.28678 0.00086 0.00000 0.04592 0.04684 4.33361 R8 2.80788 0.00396 0.00000 0.02511 0.02442 2.83230 R9 2.65379 -0.00885 0.00000 -0.02472 -0.02534 2.62845 R10 2.08024 0.00043 0.00000 0.00480 0.00480 2.08504 R11 4.52888 0.00125 0.00000 0.06205 0.06130 4.59018 R12 2.12958 0.00014 0.00000 -0.00061 -0.00061 2.12897 R13 2.11770 0.00012 0.00000 -0.00271 -0.00271 2.11499 R14 4.06700 0.00268 0.00000 -0.12751 -0.12803 3.93897 R15 2.08284 -0.00051 0.00000 -0.00394 -0.00394 2.07889 R16 2.64501 -0.00583 0.00000 -0.01906 -0.01902 2.62599 R17 2.07705 -0.00071 0.00000 0.00165 0.00165 2.07870 R18 2.67526 0.00083 0.00000 -0.00181 0.00050 2.67575 R19 2.79521 0.00066 0.00000 0.01920 0.02053 2.81574 R20 2.04744 0.00413 0.00000 0.01898 0.02000 2.06744 R21 2.83100 0.00038 0.00000 -0.01717 -0.01767 2.81333 R22 2.07927 -0.00049 0.00000 -0.02060 -0.02060 2.05867 R23 2.30628 0.00017 0.00000 -0.00010 -0.00010 2.30617 R24 2.65630 -0.00073 0.00000 0.00510 0.00338 2.65968 R25 2.30775 0.00024 0.00000 -0.00084 -0.00084 2.30691 R26 2.66899 0.00118 0.00000 -0.00556 -0.00615 2.66284 A1 1.95950 0.00055 0.00000 -0.01587 -0.01437 1.94513 A2 1.91371 -0.00036 0.00000 0.00227 0.00173 1.91545 A3 1.92326 -0.00113 0.00000 0.00908 0.00894 1.93220 A4 1.93240 -0.00040 0.00000 0.01024 0.01004 1.94245 A5 1.88873 0.00016 0.00000 -0.00211 -0.00358 1.88515 A6 1.84252 0.00120 0.00000 -0.00268 -0.00189 1.84064 A7 2.12012 -0.00218 0.00000 0.00293 -0.00046 2.11965 A8 1.99854 0.00045 0.00000 0.02100 0.02084 2.01939 A9 1.51785 0.00171 0.00000 -0.04837 -0.04972 1.46813 A10 2.06462 0.00165 0.00000 0.01390 0.01363 2.07825 A11 2.18635 -0.00096 0.00000 -0.04948 -0.04925 2.13710 A12 1.38635 -0.00017 0.00000 0.03254 0.03292 1.41927 A13 2.08131 -0.00190 0.00000 -0.04392 -0.04538 2.03593 A14 2.06405 -0.00041 0.00000 -0.02829 -0.02953 2.03452 A15 1.36474 0.00185 0.00000 0.04827 0.04906 1.41380 A16 2.08330 0.00161 0.00000 0.03918 0.03645 2.11974 A17 2.13617 0.00112 0.00000 0.06155 0.06209 2.19827 A18 1.50922 -0.00122 0.00000 -0.02981 -0.02960 1.47962 A19 1.95757 -0.00019 0.00000 0.01252 0.01243 1.97000 A20 1.90625 0.00023 0.00000 -0.01205 -0.01138 1.89487 A21 1.93242 -0.00104 0.00000 -0.00060 -0.00116 1.93127 A22 1.86531 0.00054 0.00000 -0.00723 -0.00735 1.85797 A23 1.92765 0.00085 0.00000 -0.00459 -0.00438 1.92326 A24 1.87127 -0.00035 0.00000 0.01156 0.01153 1.88281 A25 1.80654 0.00082 0.00000 0.01717 0.01573 1.82227 A26 2.07564 0.00434 0.00000 0.02309 0.02220 2.09784 A27 2.06955 -0.00307 0.00000 -0.00325 -0.00225 2.06730 A28 2.11847 -0.00117 0.00000 -0.01082 -0.01195 2.10652 A29 2.03110 0.00533 0.00000 0.02093 0.02102 2.05212 A30 2.16129 -0.00697 0.00000 -0.05434 -0.05445 2.10684 A31 2.08246 0.00156 0.00000 0.03322 0.03325 2.11571 A32 1.88488 -0.00179 0.00000 -0.01988 -0.02364 1.86123 A33 2.22891 -0.00117 0.00000 -0.01752 -0.02500 2.20391 A34 2.12317 0.00233 0.00000 -0.02432 -0.03472 2.08846 A35 1.84492 0.00144 0.00000 0.01984 0.02175 1.86667 A36 2.23107 0.00058 0.00000 -0.03859 -0.03954 2.19153 A37 2.07519 -0.00235 0.00000 0.02663 0.02564 2.10083 A38 2.34182 0.00022 0.00000 0.00812 0.00823 2.35004 A39 1.91011 -0.00046 0.00000 -0.00504 -0.00535 1.90476 A40 2.03101 0.00024 0.00000 -0.00337 -0.00324 2.02777 A41 2.36120 -0.00067 0.00000 -0.00901 -0.01049 2.35072 A42 1.89695 0.00089 0.00000 0.00604 0.00830 1.90525 A43 2.02325 -0.00016 0.00000 0.00517 0.00371 2.02695 A44 1.17362 0.00030 0.00000 -0.14305 -0.14222 1.03140 A45 1.02360 -0.00158 0.00000 0.00862 0.00784 1.03144 A46 1.10490 0.00092 0.00000 0.05294 0.05370 1.15860 A47 1.57612 0.00148 0.00000 0.08904 0.09031 1.66643 A48 1.88373 -0.00007 0.00000 0.00056 0.00002 1.88375 D1 -0.29624 -0.00030 0.00000 0.01952 0.01925 -0.27699 D2 -2.96411 -0.00062 0.00000 -0.06833 -0.06870 -3.03280 D3 1.97626 -0.00118 0.00000 -0.07788 -0.07691 1.89935 D4 1.85950 -0.00069 0.00000 0.02326 0.02337 1.88287 D5 -0.80837 -0.00101 0.00000 -0.06459 -0.06457 -0.87295 D6 -2.15119 -0.00157 0.00000 -0.07414 -0.07279 -2.22398 D7 -2.40288 -0.00008 0.00000 0.02654 0.02728 -2.37560 D8 1.21243 -0.00041 0.00000 -0.06131 -0.06067 1.15177 D9 -0.13039 -0.00097 0.00000 -0.07086 -0.06888 -0.19927 D10 -0.36644 0.00033 0.00000 -0.03594 -0.03583 -0.40227 D11 1.69809 0.00103 0.00000 -0.04506 -0.04480 1.65329 D12 -2.52841 0.00013 0.00000 -0.03865 -0.03835 -2.56675 D13 -2.51169 0.00069 0.00000 -0.03503 -0.03506 -2.54675 D14 -0.44715 0.00139 0.00000 -0.04415 -0.04404 -0.49119 D15 1.60954 0.00049 0.00000 -0.03774 -0.03758 1.57195 D16 1.76001 -0.00063 0.00000 -0.03616 -0.03618 1.72383 D17 -2.45864 0.00008 0.00000 -0.04528 -0.04515 -2.50379 D18 -0.40196 -0.00083 0.00000 -0.03887 -0.03870 -0.44066 D19 0.14121 0.00102 0.00000 0.08302 0.08437 0.22558 D20 -2.00737 0.00095 0.00000 0.09831 0.09889 -1.90848 D21 2.20627 0.00070 0.00000 0.08885 0.08998 2.29625 D22 -2.74461 0.00022 0.00000 0.02048 0.02137 -2.72324 D23 0.60499 -0.00019 0.00000 -0.02562 -0.02526 0.57973 D24 -0.09392 0.00019 0.00000 0.11320 0.11388 0.01996 D25 -3.02751 -0.00022 0.00000 0.06710 0.06725 -2.96025 D26 1.60280 0.00064 0.00000 0.13762 0.13735 1.74015 D27 -1.33079 0.00022 0.00000 0.09153 0.09073 -1.24006 D28 0.07499 0.00059 0.00000 0.04229 0.04206 0.11705 D29 -1.81449 -0.00186 0.00000 -0.03155 -0.03249 -1.84698 D30 2.29292 -0.00126 0.00000 -0.01795 -0.01552 2.27740 D31 0.40343 -0.00371 0.00000 -0.09180 -0.09006 0.31337 D32 -1.94302 0.00051 0.00000 0.01429 0.01490 -1.92812 D33 2.45068 -0.00194 0.00000 -0.05955 -0.05964 2.39104 D34 0.81563 0.00180 0.00000 0.05290 0.05223 0.86786 D35 -1.27299 0.00129 0.00000 0.06504 0.06375 -1.20924 D36 2.98026 0.00095 0.00000 0.05779 0.05648 3.03674 D37 -2.67664 -0.00006 0.00000 -0.04142 -0.03949 -2.71612 D38 1.51793 -0.00058 0.00000 -0.02929 -0.02797 1.48996 D39 -0.51201 -0.00091 0.00000 -0.03653 -0.03524 -0.54725 D40 -1.29063 -0.00029 0.00000 -0.03938 -0.03795 -1.32858 D41 2.90394 -0.00081 0.00000 -0.02725 -0.02644 2.87750 D42 0.87400 -0.00114 0.00000 -0.03449 -0.03370 0.84030 D43 -0.55187 -0.00224 0.00000 -0.05538 -0.05520 -0.60707 D44 2.72944 -0.00178 0.00000 -0.05693 -0.05675 2.67268 D45 2.94429 0.00006 0.00000 0.05388 0.05570 2.99999 D46 -0.05759 0.00053 0.00000 0.05233 0.05414 -0.00344 D47 1.09661 -0.00039 0.00000 0.01670 0.01554 1.11215 D48 -1.90527 0.00008 0.00000 0.01515 0.01398 -1.89129 D49 2.16610 -0.00073 0.00000 -0.02515 -0.02251 2.14359 D50 0.11893 0.00031 0.00000 -0.00791 -0.00863 0.11030 D51 -2.02553 -0.00117 0.00000 -0.05554 -0.05486 -2.08040 D52 -0.10256 -0.00077 0.00000 -0.05754 -0.05691 -0.15946 D53 0.91049 -0.00131 0.00000 -0.05317 -0.05359 0.85689 D54 -0.16728 0.00201 0.00000 0.05398 0.05413 -0.11315 D55 2.84126 0.00082 0.00000 0.04807 0.04829 2.88954 D56 -3.09554 0.00091 0.00000 0.00247 0.00301 -3.09253 D57 -0.08701 -0.00028 0.00000 -0.00343 -0.00283 -0.08984 D58 -0.02722 -0.00024 0.00000 -0.01837 -0.01768 -0.04490 D59 2.56716 -0.00159 0.00000 0.00930 0.00927 2.57642 D60 -2.84637 0.00146 0.00000 0.19475 0.19541 -2.65096 D61 -0.25199 0.00011 0.00000 0.22242 0.22236 -0.02963 D62 -2.99960 -0.00120 0.00000 -0.04107 -0.04180 -3.04140 D63 0.07255 0.00008 0.00000 0.00206 0.00121 0.07376 D64 -0.15694 -0.00349 0.00000 -0.23720 -0.23604 -0.39298 D65 2.91520 -0.00221 0.00000 -0.19407 -0.19303 2.72217 D66 -1.92130 0.00106 0.00000 -0.10926 -0.10807 -2.02937 D67 1.58218 0.00374 0.00000 0.12899 0.12763 1.70981 D68 3.08893 0.00048 0.00000 0.01441 0.01450 3.10342 D69 -0.02695 0.00033 0.00000 0.02956 0.02923 0.00228 D70 0.43596 0.00073 0.00000 0.01402 0.01368 0.44964 D71 -2.67992 0.00058 0.00000 0.02916 0.02841 -2.65150 D72 1.87660 -0.00058 0.00000 -0.02000 -0.01858 1.85802 D73 0.93075 0.00186 0.00000 0.00584 0.00630 0.93705 D74 -1.87409 -0.00093 0.00000 0.00531 0.00680 -1.86729 D75 -2.81995 0.00151 0.00000 0.03115 0.03168 -2.78826 D76 0.07233 -0.00030 0.00000 -0.02837 -0.02823 0.04410 D77 -3.04868 -0.00042 0.00000 -0.01644 -0.01675 -3.06543 D78 -0.08886 0.00006 0.00000 0.01614 0.01643 -0.07243 D79 2.99842 0.00102 0.00000 0.04921 0.04980 3.04823 Item Value Threshold Converged? Maximum Force 0.012398 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.202336 0.001800 NO RMS Displacement 0.044890 0.001200 NO Predicted change in Energy=-5.469121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583964 0.709958 0.223824 2 6 0 0.416146 -0.019757 -0.354044 3 6 0 0.103066 2.669410 -0.325850 4 6 0 1.246940 2.167433 0.502365 5 1 0 1.935065 0.188061 1.153173 6 1 0 2.460945 0.684109 -0.485102 7 1 0 0.927535 2.262441 1.578555 8 1 0 2.146483 2.816239 0.352406 9 6 0 -0.886676 0.507471 -0.284200 10 1 0 -1.758103 -0.161679 -0.339688 11 6 0 -1.046591 1.886665 -0.341463 12 1 0 -2.031898 2.339212 -0.526864 13 1 0 0.060820 3.757987 -0.500818 14 1 0 0.547993 -1.106220 -0.483774 15 6 0 0.918026 2.114936 -2.168569 16 6 0 0.817268 0.707935 -2.291472 17 6 0 -0.388655 0.429726 -3.118949 18 6 0 -0.192489 2.694364 -2.975536 19 1 0 1.838920 2.687851 -2.024849 20 1 0 1.653533 0.009789 -2.284588 21 8 0 -0.915091 -0.581328 -3.554776 22 8 0 -0.523976 3.825821 -3.292056 23 8 0 -0.990059 1.649161 -3.482516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493390 0.000000 3 C 2.516873 2.707477 0.000000 4 C 1.521645 2.491476 1.498789 0.000000 5 H 1.122202 2.149886 3.420647 2.194307 0.000000 6 H 1.127980 2.166519 3.086482 2.156188 1.790687 7 H 2.162499 3.033956 2.114741 1.126602 2.345021 8 H 2.183892 3.396470 2.158041 1.119203 2.755585 9 C 2.530445 1.407193 2.378088 2.815400 3.182811 10 H 3.499530 2.178924 3.388098 3.894111 3.998805 11 C 2.936666 2.402957 1.390915 2.459910 3.742922 12 H 4.036391 3.404044 2.169679 3.440871 4.815264 13 H 3.483613 3.797255 1.103358 2.223312 4.358079 14 H 2.207359 1.102096 3.805034 3.489671 2.505739 15 C 2.853241 2.846278 2.089788 2.691622 3.972555 16 C 2.629551 2.108094 2.867253 3.181238 3.658595 17 C 3.891515 2.914522 3.613776 4.336901 4.869200 18 C 4.162878 3.822186 2.666235 3.800711 5.277715 19 H 3.005594 3.485256 2.429018 2.647278 4.044505 20 H 2.605227 2.293250 3.648861 3.547936 3.453874 21 O 4.710680 3.511728 4.693602 5.356347 5.556989 22 O 5.149120 4.929930 3.244819 4.503779 6.248220 23 O 4.609192 3.814451 3.492903 4.599135 5.672811 6 7 8 9 10 6 H 0.000000 7 H 3.016813 0.000000 8 H 2.312204 1.815480 0.000000 9 C 3.358292 3.137059 3.864677 0.000000 10 H 4.305446 4.094956 4.959111 1.100103 0.000000 11 C 3.710738 2.779361 3.397246 1.389614 2.168402 12 H 4.788187 3.632757 4.296456 2.173866 2.522786 13 H 3.899945 2.704005 2.442308 3.392717 4.324145 14 H 2.620050 3.968014 4.317413 2.168434 2.496197 15 C 2.694796 3.750038 2.890718 3.064595 3.960991 16 C 2.442378 4.172021 3.633435 2.640597 3.346375 17 C 3.888712 5.211309 4.916572 2.879213 3.154273 18 C 4.157414 4.709645 4.069501 3.536621 4.189967 19 H 2.602444 3.741139 2.400504 3.900358 4.888575 20 H 2.084411 4.530495 3.882383 3.271376 3.930813 21 O 4.735171 6.150884 6.015211 3.447166 3.350159 22 O 5.163245 5.317320 4.629548 4.493351 5.112700 23 O 4.671749 5.446808 5.089852 3.397553 3.707614 11 12 13 14 15 11 C 0.000000 12 H 1.100001 0.000000 13 H 2.180275 2.528452 0.000000 14 H 3.394159 4.304497 4.888572 0.000000 15 C 2.692609 3.383422 2.493153 3.653944 0.000000 16 C 2.943792 3.727284 3.616832 2.575158 1.415948 17 C 3.204680 3.614593 4.258398 3.190703 2.334646 18 C 2.884477 3.083107 2.705492 4.604523 1.490025 19 H 3.435384 4.165182 2.574782 4.293760 1.094044 20 H 3.819563 4.700872 4.446072 2.389691 2.232952 21 O 4.053845 4.352592 5.395249 3.441973 3.542841 22 O 3.569237 3.482833 2.852648 5.775864 2.503741 23 O 3.150526 3.208967 3.800265 4.353181 2.363089 16 17 18 19 20 16 C 0.000000 17 C 1.488748 0.000000 18 C 2.330977 2.277638 0.000000 19 H 2.243864 3.355335 2.242871 0.000000 20 H 1.089400 2.245671 3.330487 2.697007 0.000000 21 O 2.501840 1.220373 3.404090 4.540130 2.925854 22 O 3.538548 3.403195 1.220764 2.912743 4.507620 23 O 2.360281 1.407441 1.409112 3.347655 3.333339 21 22 23 21 O 0.000000 22 O 4.432263 0.000000 23 O 2.232918 2.234134 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 -2.350013 0.522440 -0.745794 2 6 0 -1.429895 1.363331 0.076700 3 6 0 -1.129364 -1.294446 0.496621 4 6 0 -2.366202 -0.920422 -0.262791 5 1 0 -3.380348 0.967023 -0.736121 6 1 0 -2.031812 0.524423 -1.827960 7 1 0 -3.229478 -1.050709 0.449257 8 1 0 -2.519738 -1.622283 -1.120947 9 6 0 -0.958498 0.926775 1.328658 10 1 0 -0.627845 1.658035 2.081089 11 6 0 -0.738502 -0.432481 1.515879 12 1 0 -0.158254 -0.803334 2.373656 13 1 0 -0.868017 -2.366209 0.517119 14 1 0 -1.444270 2.443144 -0.143333 15 6 0 0.216689 -0.700130 -0.987342 16 6 0 0.259674 0.715061 -1.004577 17 6 0 1.459198 1.122470 -0.222573 18 6 0 1.427242 -1.154812 -0.247072 19 1 0 -0.221518 -1.343824 -1.755824 20 1 0 -0.118342 1.350770 -1.804434 21 8 0 1.982944 2.190419 0.050346 22 8 0 1.932290 -2.241113 -0.012248 23 8 0 2.116972 -0.029776 0.247057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641623 0.8731087 0.6616947 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4904494943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.004267 0.001466 -0.026771 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.476586582787E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000786578 0.004288339 -0.000278388 2 6 -0.000098989 0.003606245 -0.009655840 3 6 0.024711249 0.005365666 -0.008520564 4 6 -0.001629816 0.002111717 0.005228008 5 1 -0.002688128 0.001730822 0.002065849 6 1 -0.000520805 -0.002944893 0.002148281 7 1 0.002272147 0.001186207 0.000610276 8 1 0.000969819 -0.000698964 0.000118014 9 6 -0.001163617 0.002366878 0.000612146 10 1 0.000115247 -0.000341294 -0.000827620 11 6 -0.015167989 -0.011908436 0.003003913 12 1 -0.000997218 -0.000677589 0.000938059 13 1 -0.001482069 -0.000507765 0.001317248 14 1 -0.000173148 -0.000340305 -0.000885263 15 6 -0.009340761 0.013582596 0.005881458 16 6 -0.001275952 -0.012491957 0.009923909 17 6 0.001194458 -0.000508598 -0.002134393 18 6 0.001315213 -0.000484325 -0.003720694 19 1 0.000510493 -0.001658097 -0.000073222 20 1 0.004241076 -0.002075813 -0.007026947 21 8 -0.000968595 -0.000563767 0.000928161 22 8 -0.001007636 0.000656408 0.001252578 23 8 0.000398441 0.000306925 -0.000904969 ------------------------------------------------------------------- Cartesian Forces: Max 0.024711249 RMS 0.005343539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017695984 RMS 0.002304398 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.16626 -0.00313 0.00329 0.00936 0.01056 Eigenvalues --- 0.01238 0.01429 0.01575 0.01958 0.02118 Eigenvalues --- 0.02272 0.02437 0.02829 0.03200 0.03320 Eigenvalues --- 0.03564 0.03654 0.03986 0.04149 0.04432 Eigenvalues --- 0.04598 0.04732 0.04990 0.05220 0.05891 Eigenvalues --- 0.05938 0.06879 0.07354 0.07421 0.07898 Eigenvalues --- 0.08522 0.08817 0.09456 0.11945 0.12488 Eigenvalues --- 0.12597 0.16732 0.16801 0.22208 0.26284 Eigenvalues --- 0.26560 0.28375 0.29703 0.31486 0.31684 Eigenvalues --- 0.31898 0.32039 0.32381 0.32830 0.33571 Eigenvalues --- 0.34959 0.36021 0.36927 0.38440 0.39645 Eigenvalues --- 0.40043 0.42012 0.44902 0.48078 0.52754 Eigenvalues --- 0.71043 1.19056 1.20225 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 R16 1 0.32380 0.31510 0.29343 0.26874 0.26452 D72 D66 D73 D53 R18 1 -0.23528 0.22824 -0.20283 0.19974 -0.18001 RFO step: Lambda0=1.265254404D-03 Lambda=-9.17427434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.10233238 RMS(Int)= 0.00516337 Iteration 2 RMS(Cart)= 0.00663196 RMS(Int)= 0.00212744 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00212738 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00212738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82210 0.00395 0.00000 0.00563 0.00472 2.82682 R2 2.87549 -0.00029 0.00000 0.00060 -0.00023 2.87526 R3 2.12066 0.00006 0.00000 0.00345 0.00345 2.12410 R4 2.13157 -0.00005 0.00000 -0.02590 -0.02534 2.10623 R5 2.65921 0.00049 0.00000 -0.03111 -0.03224 2.62697 R6 2.08266 0.00042 0.00000 -0.00143 -0.00143 2.08123 R7 4.33361 -0.00162 0.00000 0.12316 0.12099 4.45460 R8 2.83230 -0.00005 0.00000 -0.04262 -0.04139 2.79091 R9 2.62845 0.01770 0.00000 0.05210 0.05298 2.68143 R10 2.08504 -0.00065 0.00000 -0.00314 -0.00314 2.08191 R11 4.59018 -0.00679 0.00000 -0.06199 -0.06033 4.52985 R12 2.12897 0.00004 0.00000 0.00015 0.00015 2.12912 R13 2.11499 0.00036 0.00000 0.00218 0.00218 2.11716 R14 3.93897 0.00138 0.00000 -0.12381 -0.12414 3.81483 R15 2.07889 0.00016 0.00000 0.00170 0.00170 2.08060 R16 2.62599 -0.00459 0.00000 0.01629 0.01600 2.64199 R17 2.07870 0.00046 0.00000 -0.00256 -0.00256 2.07614 R18 2.67575 0.00971 0.00000 -0.00055 0.00117 2.67692 R19 2.81574 0.00049 0.00000 0.00953 0.01018 2.82592 R20 2.06744 0.00369 0.00000 -0.00110 -0.00071 2.06673 R21 2.81333 0.00067 0.00000 -0.00095 -0.00128 2.81204 R22 2.05867 0.00137 0.00000 0.02794 0.02858 2.08725 R23 2.30617 0.00055 0.00000 -0.00013 -0.00013 2.30604 R24 2.65968 0.00172 0.00000 0.00192 0.00114 2.66081 R25 2.30691 0.00056 0.00000 -0.00069 -0.00069 2.30622 R26 2.66284 0.00098 0.00000 -0.00803 -0.00819 2.65465 A1 1.94513 0.00340 0.00000 0.04953 0.04892 1.99406 A2 1.91545 -0.00013 0.00000 -0.00234 -0.00269 1.91276 A3 1.93220 -0.00223 0.00000 -0.02276 -0.02185 1.91035 A4 1.94245 -0.00278 0.00000 -0.04615 -0.04367 1.89878 A5 1.88515 0.00040 0.00000 0.02078 0.01706 1.90221 A6 1.84064 0.00115 0.00000 -0.00241 -0.00136 1.83928 A7 2.11965 -0.00065 0.00000 -0.03115 -0.02886 2.09079 A8 2.01939 0.00030 0.00000 0.00747 0.00498 2.02437 A9 1.46813 0.00099 0.00000 -0.04821 -0.04956 1.41857 A10 2.07825 -0.00039 0.00000 0.04026 0.03993 2.11818 A11 2.13710 0.00252 0.00000 0.05910 0.05772 2.19482 A12 1.41927 -0.00159 0.00000 -0.05236 -0.05103 1.36824 A13 2.03593 -0.00052 0.00000 0.01287 0.01343 2.04937 A14 2.03452 0.00016 0.00000 0.00789 0.00740 2.04192 A15 1.41380 0.00342 0.00000 0.07186 0.07180 1.48560 A16 2.11974 -0.00030 0.00000 -0.04274 -0.04396 2.07579 A17 2.19827 -0.00175 0.00000 -0.02060 -0.02447 2.17380 A18 1.47962 0.00008 0.00000 0.00744 0.00914 1.48876 A19 1.97000 -0.00291 0.00000 -0.02086 -0.02397 1.94603 A20 1.89487 0.00066 0.00000 0.00506 0.00729 1.90216 A21 1.93127 0.00030 0.00000 0.00277 0.00243 1.93369 A22 1.85797 0.00133 0.00000 0.00137 0.00176 1.85973 A23 1.92326 0.00181 0.00000 0.01542 0.01692 1.94019 A24 1.88281 -0.00112 0.00000 -0.00335 -0.00387 1.87894 A25 1.82227 0.00109 0.00000 0.06873 0.06664 1.88891 A26 2.09784 -0.00085 0.00000 0.00603 0.00729 2.10513 A27 2.06730 0.00099 0.00000 0.01848 0.01571 2.08301 A28 2.10652 -0.00003 0.00000 -0.02055 -0.01956 2.08696 A29 2.05212 -0.00165 0.00000 -0.01665 -0.01712 2.03500 A30 2.10684 0.00192 0.00000 0.01160 0.01166 2.11850 A31 2.11571 -0.00037 0.00000 0.00166 0.00153 2.11725 A32 1.86123 -0.00003 0.00000 -0.00157 -0.00361 1.85763 A33 2.20391 -0.00384 0.00000 -0.05551 -0.05905 2.14486 A34 2.08846 0.00252 0.00000 -0.02390 -0.03013 2.05833 A35 1.86667 -0.00175 0.00000 -0.00171 -0.00072 1.86596 A36 2.19153 0.00119 0.00000 0.06428 0.06315 2.25468 A37 2.10083 -0.00003 0.00000 -0.02057 -0.02331 2.07752 A38 2.35004 -0.00016 0.00000 0.00063 0.00075 2.35080 A39 1.90476 0.00028 0.00000 0.00374 0.00348 1.90824 A40 2.02777 -0.00010 0.00000 -0.00443 -0.00430 2.02347 A41 2.35072 0.00015 0.00000 -0.00515 -0.00590 2.34482 A42 1.90525 -0.00050 0.00000 0.00201 0.00308 1.90834 A43 2.02695 0.00035 0.00000 0.00380 0.00305 2.03000 A44 1.03140 -0.00105 0.00000 0.01829 0.01428 1.04567 A45 1.03144 0.00019 0.00000 -0.01785 -0.01890 1.01254 A46 1.15860 -0.00496 0.00000 -0.00074 -0.00523 1.15337 A47 1.66643 -0.00233 0.00000 0.06113 0.05313 1.71956 A48 1.88375 0.00197 0.00000 -0.00102 -0.00117 1.88257 D1 -0.27699 -0.00201 0.00000 -0.04568 -0.04703 -0.32402 D2 -3.03280 0.00015 0.00000 -0.10156 -0.10356 -3.13637 D3 1.89935 0.00151 0.00000 -0.01591 -0.01737 1.88198 D4 1.88287 -0.00331 0.00000 -0.07199 -0.07114 1.81173 D5 -0.87295 -0.00114 0.00000 -0.12787 -0.12767 -1.00062 D6 -2.22398 0.00021 0.00000 -0.04222 -0.04148 -2.26546 D7 -2.37560 -0.00328 0.00000 -0.08961 -0.08681 -2.46241 D8 1.15177 -0.00112 0.00000 -0.14549 -0.14334 1.00843 D9 -0.19927 0.00024 0.00000 -0.05984 -0.05715 -0.25642 D10 -0.40227 0.00069 0.00000 0.06504 0.06493 -0.33734 D11 1.65329 0.00102 0.00000 0.05749 0.05745 1.71074 D12 -2.56675 0.00023 0.00000 0.05810 0.05862 -2.50814 D13 -2.54675 0.00043 0.00000 0.06572 0.06605 -2.48070 D14 -0.49119 0.00076 0.00000 0.05816 0.05857 -0.43262 D15 1.57195 -0.00003 0.00000 0.05878 0.05973 1.63169 D16 1.72383 0.00032 0.00000 0.08157 0.08166 1.80549 D17 -2.50379 0.00065 0.00000 0.07401 0.07418 -2.42962 D18 -0.44066 -0.00014 0.00000 0.07463 0.07534 -0.36531 D19 0.22558 -0.00035 0.00000 0.08465 0.08771 0.31329 D20 -1.90848 -0.00343 0.00000 0.02398 0.02951 -1.87897 D21 2.29625 -0.00100 0.00000 0.06859 0.07265 2.36890 D22 -2.72324 0.00124 0.00000 0.00360 0.00258 -2.72066 D23 0.57973 0.00047 0.00000 -0.02201 -0.02188 0.55785 D24 0.01996 -0.00085 0.00000 0.05361 0.05366 0.07363 D25 -2.96025 -0.00163 0.00000 0.02799 0.02920 -2.93105 D26 1.74015 -0.00163 0.00000 0.05077 0.05336 1.79352 D27 -1.24006 -0.00241 0.00000 0.02516 0.02890 -1.21116 D28 0.11705 -0.00010 0.00000 0.03938 0.03925 0.15630 D29 -1.84698 -0.00087 0.00000 -0.05792 -0.05469 -1.90167 D30 2.27740 0.00056 0.00000 -0.01446 -0.01631 2.26108 D31 0.31337 -0.00022 0.00000 -0.11176 -0.11025 0.20312 D32 -1.92812 -0.00049 0.00000 0.01069 0.00833 -1.91979 D33 2.39104 -0.00127 0.00000 -0.08661 -0.08561 2.30543 D34 0.86786 -0.00002 0.00000 -0.03168 -0.02964 0.83822 D35 -1.20924 -0.00003 0.00000 -0.02684 -0.02612 -1.23536 D36 3.03674 -0.00038 0.00000 -0.03160 -0.03138 3.00536 D37 -2.71612 -0.00156 0.00000 -0.09199 -0.09068 -2.80680 D38 1.48996 -0.00157 0.00000 -0.08715 -0.08715 1.40280 D39 -0.54725 -0.00192 0.00000 -0.09191 -0.09241 -0.63966 D40 -1.32858 0.00032 0.00000 -0.04680 -0.04364 -1.37222 D41 2.87750 0.00032 0.00000 -0.04196 -0.04012 2.83738 D42 0.84030 -0.00003 0.00000 -0.04672 -0.04538 0.79492 D43 -0.60707 -0.00290 0.00000 -0.04933 -0.04994 -0.65700 D44 2.67268 -0.00207 0.00000 -0.02200 -0.02132 2.65137 D45 2.99999 -0.00140 0.00000 -0.00050 -0.00195 2.99804 D46 -0.00344 -0.00056 0.00000 0.02683 0.02667 0.02322 D47 1.11215 0.00031 0.00000 0.04757 0.04486 1.15701 D48 -1.89129 0.00115 0.00000 0.07490 0.07348 -1.81780 D49 2.14359 0.00023 0.00000 -0.07506 -0.07805 2.06554 D50 0.11030 -0.00129 0.00000 -0.13989 -0.14186 -0.03157 D51 -2.08040 -0.00026 0.00000 -0.08211 -0.08383 -2.16423 D52 -0.15946 -0.00016 0.00000 -0.05817 -0.05970 -0.21916 D53 0.85689 -0.00454 0.00000 -0.11441 -0.12020 0.73669 D54 -0.11315 0.00112 0.00000 0.05074 0.05060 -0.06255 D55 2.88954 0.00047 0.00000 0.02409 0.02285 2.91239 D56 -3.09253 0.00041 0.00000 0.02242 0.02386 -3.06867 D57 -0.08984 -0.00024 0.00000 -0.00423 -0.00389 -0.09373 D58 -0.04490 -0.00027 0.00000 -0.00505 -0.00489 -0.04978 D59 2.57642 -0.00157 0.00000 0.06532 0.06950 2.64593 D60 -2.65096 0.00123 0.00000 0.15186 0.14778 -2.50318 D61 -0.02963 -0.00007 0.00000 0.22223 0.22216 0.19253 D62 -3.04140 0.00032 0.00000 -0.04490 -0.04555 -3.08695 D63 0.07376 0.00037 0.00000 -0.01100 -0.01124 0.06252 D64 -0.39298 -0.00332 0.00000 -0.20161 -0.20046 -0.59344 D65 2.72217 -0.00328 0.00000 -0.16772 -0.16615 2.55602 D66 -2.02937 -0.00042 0.00000 -0.08224 -0.07331 -2.10268 D67 1.70981 0.00228 0.00000 0.08879 0.08995 1.79976 D68 3.10342 0.00064 0.00000 0.01790 0.01769 3.12111 D69 0.00228 0.00004 0.00000 0.01994 0.01992 0.02220 D70 0.44964 0.00138 0.00000 -0.07805 -0.07781 0.37182 D71 -2.65150 0.00078 0.00000 -0.07601 -0.07558 -2.72709 D72 1.85802 0.00200 0.00000 -0.05795 -0.06419 1.79384 D73 0.93705 0.00256 0.00000 0.00151 -0.00327 0.93379 D74 -1.86729 0.00016 0.00000 0.03080 0.02809 -1.83920 D75 -2.78826 0.00073 0.00000 0.09026 0.08901 -2.69925 D76 0.04410 0.00023 0.00000 -0.02675 -0.02687 0.01723 D77 -3.06543 -0.00024 0.00000 -0.02522 -0.02520 -3.09063 D78 -0.07243 -0.00044 0.00000 0.02363 0.02373 -0.04871 D79 3.04823 -0.00040 0.00000 0.05032 0.05094 3.09917 Item Value Threshold Converged? Maximum Force 0.017696 0.000450 NO RMS Force 0.002304 0.000300 NO Maximum Displacement 0.445050 0.001800 NO RMS Displacement 0.101582 0.001200 NO Predicted change in Energy=-6.075122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527470 0.687009 0.234561 2 6 0 0.348003 -0.005400 -0.371328 3 6 0 0.176792 2.703598 -0.267757 4 6 0 1.307297 2.165995 0.515906 5 1 0 1.813762 0.174763 1.193245 6 1 0 2.409992 0.572971 -0.436571 7 1 0 1.035939 2.296151 1.601646 8 1 0 2.244334 2.750489 0.327430 9 6 0 -0.914124 0.569538 -0.276747 10 1 0 -1.820070 -0.052627 -0.342940 11 6 0 -1.033210 1.962463 -0.262114 12 1 0 -2.005718 2.453832 -0.402860 13 1 0 0.131514 3.797017 -0.394732 14 1 0 0.474503 -1.078935 -0.582200 15 6 0 0.833473 2.133030 -2.153715 16 6 0 0.880323 0.728489 -2.331852 17 6 0 -0.263081 0.365438 -3.212291 18 6 0 -0.303938 2.627736 -2.989072 19 1 0 1.731538 2.754100 -2.091562 20 1 0 1.746073 0.045520 -2.268575 21 8 0 -0.679580 -0.676302 -3.692336 22 8 0 -0.757748 3.731403 -3.244717 23 8 0 -0.960377 1.533311 -3.576207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495886 0.000000 3 C 2.478565 2.716378 0.000000 4 C 1.521523 2.534243 1.476883 0.000000 5 H 1.124027 2.151465 3.348015 2.163401 0.000000 6 H 1.114570 2.142561 3.091157 2.158906 1.780551 7 H 2.167916 3.108540 2.097335 1.126680 2.296103 8 H 2.186428 3.417494 2.152017 1.120355 2.751253 9 C 2.497322 1.390130 2.396746 2.848102 3.123794 10 H 3.476578 2.168773 3.404392 3.929418 3.951748 11 C 2.903541 2.406691 1.418949 2.474815 3.663222 12 H 4.001423 3.404236 2.200906 3.450079 4.725478 13 H 3.466532 3.808647 1.101697 2.207250 4.297947 14 H 2.212328 1.101338 3.807237 3.525472 2.552955 15 C 2.876885 2.825857 2.076924 2.711543 3.999740 16 C 2.647073 2.160003 2.942193 3.218456 3.688392 17 C 3.897469 2.929508 3.785598 4.428040 4.874257 18 C 4.184768 3.769751 2.764491 3.885120 5.290890 19 H 3.118550 3.533868 2.397092 2.706425 4.177284 20 H 2.593258 2.357274 3.678491 3.527361 3.464893 21 O 4.706400 3.540498 4.887211 5.453039 5.550673 22 O 5.157124 4.841771 3.285123 4.566967 6.241623 23 O 4.628991 3.788237 3.688979 4.721019 5.682357 6 7 8 9 10 6 H 0.000000 7 H 3.001949 0.000000 8 H 2.313596 1.813910 0.000000 9 C 3.327957 3.211277 3.885542 0.000000 10 H 4.277098 4.177913 4.982594 1.101004 0.000000 11 C 3.717090 2.804697 3.422111 1.398083 2.164779 12 H 4.799715 3.646174 4.322531 2.181295 2.514039 13 H 3.948124 2.656333 2.465917 3.394687 4.316378 14 H 2.548748 4.059014 4.315579 2.176935 2.524999 15 C 2.804956 3.764351 2.920251 3.003600 3.885524 16 C 2.440525 4.237238 3.608434 2.732903 3.443550 17 C 3.859146 5.346877 4.950275 3.013790 3.291226 18 C 4.254731 4.793737 4.184251 3.459077 4.060174 19 H 2.820748 3.785943 2.472751 3.881416 4.852764 20 H 2.018720 4.533017 3.782112 3.364316 4.054021 21 O 4.658985 6.309099 6.037441 3.643264 3.592790 22 O 5.281662 5.363254 4.768115 4.339434 4.885460 23 O 4.705205 5.601550 5.195198 3.437649 3.702470 11 12 13 14 15 11 C 0.000000 12 H 1.098647 0.000000 13 H 2.177098 2.524276 0.000000 14 H 3.409656 4.320197 4.891593 0.000000 15 C 2.663034 3.351032 2.521035 3.593777 0.000000 16 C 3.077030 3.876474 3.705268 2.548088 1.416568 17 C 3.441966 3.910380 4.457586 3.089923 2.333966 18 C 2.900125 3.100773 2.878792 4.487584 1.495414 19 H 3.408430 4.112050 2.554796 4.307025 1.093669 20 H 3.927464 4.832887 4.493531 2.392729 2.281169 21 O 4.342183 4.730437 5.616284 3.341701 3.542461 22 O 3.478641 3.356452 2.986220 5.634429 2.505408 23 O 3.342557 3.465578 4.054427 4.224545 2.366653 16 17 18 19 20 16 C 0.000000 17 C 1.488069 0.000000 18 C 2.332713 2.273650 0.000000 19 H 2.210296 3.307604 2.228151 0.000000 20 H 1.104525 2.242688 3.374834 2.714397 0.000000 21 O 2.501530 1.220302 3.398875 4.488165 2.903776 22 O 3.540352 3.402273 1.220401 2.912289 4.561547 23 O 2.363119 1.408042 1.404780 3.307704 3.353848 21 22 23 21 O 0.000000 22 O 4.431065 0.000000 23 O 2.230408 2.232164 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 -2.276973 0.809710 -0.654332 2 6 0 -1.281403 1.426437 0.276347 3 6 0 -1.340613 -1.289294 0.273405 4 6 0 -2.473505 -0.686148 -0.457318 5 1 0 -3.269881 1.323697 -0.538636 6 1 0 -1.967024 0.999082 -1.708058 7 1 0 -3.390197 -0.855194 0.175538 8 1 0 -2.639739 -1.198242 -1.439826 9 6 0 -0.921003 0.760627 1.442224 10 1 0 -0.527982 1.317153 2.307108 11 6 0 -0.904246 -0.637290 1.455729 12 1 0 -0.427647 -1.194662 2.273786 13 1 0 -1.215593 -2.380649 0.189428 14 1 0 -1.120560 2.509944 0.161946 15 6 0 0.188141 -0.638797 -0.972941 16 6 0 0.350023 0.768485 -0.977112 17 6 0 1.585874 1.064344 -0.202845 18 6 0 1.372134 -1.198721 -0.251202 19 1 0 -0.198266 -1.194725 -1.831862 20 1 0 -0.014201 1.510662 -1.709566 21 8 0 2.192821 2.082002 0.088916 22 8 0 1.764003 -2.327326 -0.002068 23 8 0 2.165740 -0.143825 0.229203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639761 0.8482608 0.6467005 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3533578623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998372 -0.042482 0.008176 0.037173 Ang= -6.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.472953408857E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.002967699 -0.003014719 0.007802962 2 6 0.015421560 0.005093153 -0.008712110 3 6 -0.016425356 -0.003042424 -0.017961442 4 6 0.002697313 -0.005876701 0.004971939 5 1 -0.002689015 -0.001166707 0.001204751 6 1 0.006626870 -0.001279505 -0.002007241 7 1 0.002785158 0.000491942 0.001249515 8 1 0.000365448 -0.001005778 -0.000351754 9 6 -0.016959902 0.013724622 0.001892780 10 1 0.000135390 -0.000631865 -0.001379526 11 6 0.012579922 -0.010029471 -0.000699169 12 1 0.000574540 0.000034108 0.001234748 13 1 0.000243423 0.000760399 -0.001597898 14 1 -0.001742071 -0.000548546 0.001900532 15 6 0.002134296 0.012828015 -0.001540700 16 6 -0.007607880 -0.016099437 0.014575849 17 6 0.002696118 -0.000746505 -0.000662698 18 6 -0.000762325 0.000251819 0.002790652 19 1 0.001880157 0.001926642 0.003183929 20 1 -0.003495724 0.008588144 -0.005464660 21 8 -0.000939941 -0.001521868 0.000673439 22 8 -0.000229198 0.001102484 -0.000315478 23 8 -0.000256484 0.000162196 -0.000788419 ------------------------------------------------------------------- Cartesian Forces: Max 0.017961442 RMS 0.006332570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013581983 RMS 0.003018054 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.16115 -0.00608 0.00461 0.01010 0.01050 Eigenvalues --- 0.01325 0.01467 0.01640 0.02033 0.02134 Eigenvalues --- 0.02268 0.02557 0.02827 0.03252 0.03343 Eigenvalues --- 0.03622 0.03957 0.04091 0.04185 0.04460 Eigenvalues --- 0.04603 0.04818 0.05012 0.05686 0.05936 Eigenvalues --- 0.06199 0.06886 0.07386 0.07436 0.07948 Eigenvalues --- 0.08628 0.08794 0.09447 0.12243 0.12627 Eigenvalues --- 0.12760 0.16723 0.16837 0.22144 0.26419 Eigenvalues --- 0.26696 0.28418 0.29732 0.31462 0.31688 Eigenvalues --- 0.31908 0.32044 0.32397 0.32833 0.33643 Eigenvalues --- 0.34916 0.36102 0.36894 0.38496 0.39760 Eigenvalues --- 0.40072 0.42099 0.45550 0.48275 0.52892 Eigenvalues --- 0.71076 1.19057 1.20231 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 R16 1 0.32175 0.28647 0.28606 0.28577 0.25856 D66 D72 D73 D53 R18 1 0.23888 -0.22902 -0.21845 0.20436 -0.18024 RFO step: Lambda0=3.261979429D-03 Lambda=-1.02872100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.06313624 RMS(Int)= 0.00284210 Iteration 2 RMS(Cart)= 0.00334937 RMS(Int)= 0.00128377 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00128376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82682 0.00024 0.00000 -0.05463 -0.05637 2.77044 R2 2.87526 -0.00207 0.00000 -0.00055 -0.00114 2.87412 R3 2.12410 0.00087 0.00000 0.00221 0.00221 2.12631 R4 2.10623 0.00598 0.00000 0.03754 0.03723 2.14347 R5 2.62697 0.01025 0.00000 0.00630 0.00696 2.63392 R6 2.08123 -0.00003 0.00000 -0.00388 -0.00388 2.07735 R7 4.45460 -0.00846 0.00000 -0.04781 -0.04893 4.40567 R8 2.79091 0.01281 0.00000 0.06681 0.06562 2.85652 R9 2.68143 -0.00834 0.00000 -0.06042 -0.06047 2.62096 R10 2.08191 0.00093 0.00000 0.00460 0.00460 2.08651 R11 4.52985 -0.00565 0.00000 -0.02259 -0.02209 4.50776 R12 2.12912 0.00059 0.00000 -0.00197 -0.00197 2.12715 R13 2.11716 -0.00016 0.00000 0.00186 0.00186 2.11903 R14 3.81483 0.00191 0.00000 -0.05677 -0.05368 3.76115 R15 2.08060 0.00033 0.00000 0.00414 0.00414 2.08474 R16 2.64199 -0.01358 0.00000 -0.01454 -0.01388 2.62812 R17 2.07614 -0.00065 0.00000 0.00525 0.00525 2.08139 R18 2.67692 0.00985 0.00000 -0.01238 -0.01211 2.66482 R19 2.82592 -0.00017 0.00000 0.00669 0.00683 2.83275 R20 2.06673 0.00087 0.00000 0.02778 0.02649 2.09323 R21 2.81204 -0.00143 0.00000 -0.01115 -0.01094 2.80111 R22 2.08725 -0.00203 0.00000 -0.02863 -0.02774 2.05951 R23 2.30604 0.00136 0.00000 0.00097 0.00097 2.30701 R24 2.66081 0.00186 0.00000 0.00854 0.00809 2.66890 R25 2.30622 0.00115 0.00000 0.00027 0.00027 2.30649 R26 2.65465 0.00215 0.00000 -0.00070 -0.00121 2.65344 A1 1.99406 -0.00409 0.00000 -0.04253 -0.04229 1.95177 A2 1.91276 0.00004 0.00000 -0.01065 -0.01030 1.90246 A3 1.91035 0.00124 0.00000 0.00906 0.00687 1.91722 A4 1.89878 0.00189 0.00000 0.02105 0.01985 1.91863 A5 1.90221 0.00016 0.00000 0.00491 0.00590 1.90811 A6 1.83928 0.00119 0.00000 0.02360 0.02430 1.86358 A7 2.09079 0.00270 0.00000 0.07765 0.07789 2.16868 A8 2.02437 -0.00057 0.00000 0.01112 0.00971 2.03407 A9 1.41857 0.00155 0.00000 -0.01200 -0.01208 1.40649 A10 2.11818 -0.00220 0.00000 -0.05618 -0.06065 2.05753 A11 2.19482 -0.00321 0.00000 -0.08987 -0.08746 2.10736 A12 1.36824 0.00159 0.00000 0.01085 0.00852 1.37676 A13 2.04937 -0.00109 0.00000 0.01448 0.01384 2.06320 A14 2.04192 0.00054 0.00000 -0.02099 -0.02080 2.02112 A15 1.48560 -0.00063 0.00000 0.01966 0.01821 1.50381 A16 2.07579 0.00006 0.00000 -0.00045 0.00011 2.07589 A17 2.17380 0.00427 0.00000 0.01992 0.02016 2.19396 A18 1.48876 -0.00257 0.00000 -0.03365 -0.03371 1.45505 A19 1.94603 -0.00051 0.00000 0.02549 0.02363 1.96966 A20 1.90216 -0.00038 0.00000 0.00866 0.00727 1.90943 A21 1.93369 -0.00040 0.00000 -0.02766 -0.02580 1.90790 A22 1.85973 0.00173 0.00000 0.01442 0.01561 1.87534 A23 1.94019 0.00029 0.00000 -0.00733 -0.00774 1.93245 A24 1.87894 -0.00067 0.00000 -0.01283 -0.01306 1.86587 A25 1.88891 -0.00557 0.00000 -0.04315 -0.04483 1.84408 A26 2.10513 0.00080 0.00000 -0.01402 -0.01379 2.09134 A27 2.08301 -0.00277 0.00000 -0.02525 -0.02590 2.05711 A28 2.08696 0.00182 0.00000 0.03817 0.03849 2.12545 A29 2.03500 0.00456 0.00000 0.01521 0.01384 2.04883 A30 2.11850 -0.00269 0.00000 -0.00468 -0.00393 2.11457 A31 2.11725 -0.00177 0.00000 -0.01280 -0.01234 2.10491 A32 1.85763 -0.00174 0.00000 0.00010 -0.00054 1.85708 A33 2.14486 -0.00011 0.00000 0.03837 0.03623 2.18109 A34 2.05833 0.00213 0.00000 0.02648 0.02405 2.08239 A35 1.86596 0.00062 0.00000 0.00913 0.00846 1.87442 A36 2.25468 -0.00293 0.00000 -0.00579 -0.00555 2.24913 A37 2.07752 0.00108 0.00000 0.02757 0.02514 2.10266 A38 2.35080 -0.00001 0.00000 0.00407 0.00388 2.35467 A39 1.90824 -0.00078 0.00000 -0.00398 -0.00361 1.90463 A40 2.02347 0.00082 0.00000 0.00011 -0.00006 2.02341 A41 2.34482 -0.00018 0.00000 -0.00056 -0.00069 2.34414 A42 1.90834 0.00007 0.00000 -0.00310 -0.00286 1.90548 A43 2.03000 0.00011 0.00000 0.00363 0.00350 2.03350 A44 1.04567 -0.01099 0.00000 0.00184 0.00111 1.04678 A45 1.01254 0.00304 0.00000 0.01190 0.01067 1.02322 A46 1.15337 -0.00530 0.00000 0.09214 0.09214 1.24551 A47 1.71956 -0.00033 0.00000 0.15238 0.15464 1.87420 A48 1.88257 0.00190 0.00000 0.00070 0.00023 1.88280 D1 -0.32402 0.00058 0.00000 -0.00570 -0.00440 -0.32842 D2 -3.13637 0.00124 0.00000 -0.09821 -0.09987 3.04695 D3 1.88198 -0.00164 0.00000 -0.10054 -0.09976 1.78222 D4 1.81173 0.00018 0.00000 -0.01638 -0.01512 1.79661 D5 -1.00062 0.00084 0.00000 -0.10889 -0.11059 -1.11120 D6 -2.26546 -0.00205 0.00000 -0.11122 -0.11048 -2.37594 D7 -2.46241 0.00232 0.00000 0.01105 0.01210 -2.45031 D8 1.00843 0.00298 0.00000 -0.08146 -0.08336 0.92506 D9 -0.25642 0.00010 0.00000 -0.08379 -0.08326 -0.33967 D10 -0.33734 -0.00050 0.00000 0.06205 0.06111 -0.27623 D11 1.71074 0.00108 0.00000 0.10018 0.09984 1.81059 D12 -2.50814 -0.00022 0.00000 0.07336 0.07326 -2.43487 D13 -2.48070 0.00087 0.00000 0.08954 0.08877 -2.39193 D14 -0.43262 0.00245 0.00000 0.12768 0.12751 -0.30511 D15 1.63169 0.00116 0.00000 0.10085 0.10093 1.73261 D16 1.80549 -0.00162 0.00000 0.04782 0.04541 1.85090 D17 -2.42962 -0.00004 0.00000 0.08595 0.08415 -2.34547 D18 -0.36531 -0.00134 0.00000 0.05912 0.05757 -0.30774 D19 0.31329 -0.00141 0.00000 0.09968 0.09807 0.41136 D20 -1.87897 0.00278 0.00000 0.14369 0.14253 -1.73644 D21 2.36890 -0.00010 0.00000 0.10455 0.10298 2.47188 D22 -2.72066 0.00113 0.00000 -0.05969 -0.06121 -2.78187 D23 0.55785 0.00227 0.00000 -0.05345 -0.05476 0.50309 D24 0.07363 0.00082 0.00000 0.05267 0.04943 0.12305 D25 -2.93105 0.00196 0.00000 0.05891 0.05588 -2.87517 D26 1.79352 -0.00103 0.00000 -0.04298 -0.03870 1.75482 D27 -1.21116 0.00011 0.00000 -0.03674 -0.03225 -1.24341 D28 0.15630 -0.00006 0.00000 0.05384 0.05444 0.21074 D29 -1.90167 -0.00204 0.00000 -0.06944 -0.07095 -1.97261 D30 2.26108 0.00369 0.00000 0.12023 0.12120 2.38229 D31 0.20312 0.00170 0.00000 -0.00304 -0.00418 0.19893 D32 -1.91979 0.00150 0.00000 0.04135 0.04278 -1.87700 D33 2.30543 -0.00049 0.00000 -0.08193 -0.08260 2.22283 D34 0.83822 0.00163 0.00000 -0.06847 -0.06992 0.76830 D35 -1.23536 0.00131 0.00000 -0.10195 -0.10273 -1.33809 D36 3.00536 0.00095 0.00000 -0.09116 -0.09204 2.91332 D37 -2.80680 0.00067 0.00000 -0.08259 -0.08348 -2.89028 D38 1.40280 0.00035 0.00000 -0.11607 -0.11629 1.28651 D39 -0.63966 -0.00001 0.00000 -0.10528 -0.10561 -0.74527 D40 -1.37222 -0.00266 0.00000 -0.10710 -0.10897 -1.48120 D41 2.83738 -0.00297 0.00000 -0.14059 -0.14178 2.69560 D42 0.79492 -0.00334 0.00000 -0.12979 -0.13110 0.66382 D43 -0.65700 -0.00010 0.00000 0.01931 0.01878 -0.63823 D44 2.65137 -0.00058 0.00000 0.03551 0.03542 2.68679 D45 2.99804 0.00075 0.00000 0.03966 0.03876 3.03680 D46 0.02322 0.00026 0.00000 0.05586 0.05541 0.07863 D47 1.15701 0.00111 0.00000 0.07310 0.07190 1.22891 D48 -1.81780 0.00062 0.00000 0.08930 0.08855 -1.72926 D49 2.06554 0.00066 0.00000 -0.01248 -0.01299 2.05255 D50 -0.03157 0.00121 0.00000 -0.05127 -0.05151 -0.08307 D51 -2.16423 0.00165 0.00000 -0.03176 -0.03223 -2.19645 D52 -0.21916 0.00105 0.00000 -0.06425 -0.06152 -0.28068 D53 0.73669 -0.00383 0.00000 -0.06653 -0.06915 0.66754 D54 -0.06255 0.00036 0.00000 0.07180 0.07114 0.00859 D55 2.91239 0.00075 0.00000 0.05644 0.05543 2.96783 D56 -3.06867 0.00156 0.00000 0.08205 0.08200 -2.98667 D57 -0.09373 0.00195 0.00000 0.06669 0.06630 -0.02743 D58 -0.04978 0.00135 0.00000 0.04462 0.04464 -0.00514 D59 2.64593 -0.00120 0.00000 0.12910 0.12813 2.77406 D60 -2.50318 0.00020 0.00000 -0.04925 -0.04941 -2.55259 D61 0.19253 -0.00235 0.00000 0.03523 0.03408 0.22661 D62 -3.08695 -0.00017 0.00000 -0.04888 -0.04864 -3.13559 D63 0.06252 -0.00108 0.00000 -0.04311 -0.04298 0.01953 D64 -0.59344 -0.00002 0.00000 0.04571 0.04543 -0.54801 D65 2.55602 -0.00093 0.00000 0.05149 0.05110 2.60712 D66 -2.10268 -0.00395 0.00000 0.08126 0.08194 -2.02073 D67 1.79976 -0.00372 0.00000 -0.01408 -0.01542 1.78434 D68 3.12111 -0.00062 0.00000 -0.02649 -0.02599 3.09512 D69 0.02220 -0.00131 0.00000 -0.03303 -0.03293 -0.01072 D70 0.37182 0.00282 0.00000 -0.09134 -0.09228 0.27954 D71 -2.72709 0.00213 0.00000 -0.09788 -0.09922 -2.82630 D72 1.79384 0.00579 0.00000 -0.01624 -0.01542 1.77842 D73 0.93379 0.00487 0.00000 0.02446 0.02340 0.95719 D74 -1.83920 0.00272 0.00000 0.07166 0.07267 -1.76654 D75 -2.69925 0.00179 0.00000 0.11236 0.11149 -2.58777 D76 0.01723 0.00065 0.00000 0.00607 0.00580 0.02303 D77 -3.09063 0.00012 0.00000 0.00077 0.00021 -3.09042 D78 -0.04871 0.00011 0.00000 0.02244 0.02247 -0.02623 D79 3.09917 -0.00062 0.00000 0.02706 0.02701 3.12618 Item Value Threshold Converged? Maximum Force 0.013582 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.240877 0.001800 NO RMS Displacement 0.062277 0.001200 NO Predicted change in Energy=-5.922214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535977 0.634030 0.298406 2 6 0 0.358321 0.003469 -0.305610 3 6 0 0.174994 2.677418 -0.298412 4 6 0 1.338060 2.128985 0.496230 5 1 0 1.748803 0.141157 1.287269 6 1 0 2.445138 0.459198 -0.356909 7 1 0 1.132976 2.338448 1.583027 8 1 0 2.286495 2.666596 0.233834 9 6 0 -0.915327 0.569495 -0.317566 10 1 0 -1.799542 -0.072258 -0.470407 11 6 0 -1.010117 1.956969 -0.308336 12 1 0 -1.977743 2.454039 -0.480839 13 1 0 0.132745 3.776762 -0.392040 14 1 0 0.450879 -1.059955 -0.568265 15 6 0 0.827956 2.192735 -2.198848 16 6 0 0.884068 0.789946 -2.331475 17 6 0 -0.255854 0.379591 -3.185492 18 6 0 -0.361449 2.645583 -2.990889 19 1 0 1.709484 2.858303 -2.115763 20 1 0 1.733089 0.122564 -2.184751 21 8 0 -0.651581 -0.680400 -3.643979 22 8 0 -0.867135 3.731675 -3.224143 23 8 0 -0.997071 1.525237 -3.549832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466055 0.000000 3 C 2.526638 2.680236 0.000000 4 C 1.520919 2.473996 1.511607 0.000000 5 H 1.125197 2.118882 3.379923 2.178512 0.000000 6 H 1.134274 2.136615 3.174504 2.177534 1.813657 7 H 2.172026 3.101478 2.138327 1.125639 2.301044 8 H 2.167665 3.331832 2.177576 1.121341 2.788671 9 C 2.528335 1.393811 2.373290 2.858676 3.139516 10 H 3.495083 2.165471 3.389556 3.952772 3.965567 11 C 2.932729 2.385119 1.386951 2.488142 3.668074 12 H 4.033098 3.390161 2.171970 3.472013 4.728930 13 H 3.510347 3.781018 1.104133 2.226427 4.318489 14 H 2.190467 1.099284 3.757245 3.477007 2.563257 15 C 3.027727 2.932200 2.067108 2.743668 4.148487 16 C 2.713958 2.235864 2.863334 3.161495 3.776771 17 C 3.925932 2.968568 3.714952 4.376758 4.907248 18 C 4.297212 3.835305 2.745582 3.913465 5.387759 19 H 3.287204 3.640382 2.385402 2.737219 4.354889 20 H 2.542935 2.331382 3.537402 3.371858 3.472105 21 O 4.696332 3.554192 4.811547 5.384482 5.545629 22 O 5.270551 4.890716 3.279847 4.612231 6.331492 23 O 4.692496 3.831167 3.643212 4.710410 5.731758 6 7 8 9 10 6 H 0.000000 7 H 3.002782 0.000000 8 H 2.290579 1.805162 0.000000 9 C 3.362505 3.307112 3.866981 0.000000 10 H 4.279326 4.315988 4.969203 1.103197 0.000000 11 C 3.766226 2.883683 3.415431 1.390739 2.183397 12 H 4.853517 3.734900 4.328933 2.169537 2.532595 13 H 4.044085 2.640095 2.502564 3.374991 4.307531 14 H 2.515863 4.079517 4.230844 2.141139 2.459576 15 C 3.002194 3.796953 2.875730 3.035320 3.875751 16 C 2.538749 4.217006 3.474108 2.709659 3.377681 17 C 3.911851 5.338983 4.835878 2.948892 3.155761 18 C 4.426631 4.821654 4.172636 3.429807 3.975877 19 H 3.064387 3.779373 2.426994 3.919412 4.858873 20 H 1.990312 4.412077 3.553577 3.271121 3.931465 21 O 4.657594 6.294416 5.905261 3.563260 3.429170 22 O 5.468208 5.389844 4.799727 4.295334 4.787729 23 O 4.814561 5.616463 5.138155 3.371597 3.560731 11 12 13 14 15 11 C 0.000000 12 H 1.101425 0.000000 13 H 2.150531 2.492317 0.000000 14 H 3.362128 4.272470 4.850371 0.000000 15 C 2.647288 3.300270 2.501403 3.658002 0.000000 16 C 3.007153 3.792627 3.639637 2.592045 1.410161 17 C 3.366758 3.818819 4.415331 3.069469 2.331437 18 C 2.844477 2.991562 2.877118 4.501110 1.499028 19 H 3.387539 4.053646 2.510158 4.396770 1.107689 20 H 3.796202 4.702059 4.373565 2.378117 2.259440 21 O 4.267408 4.646382 5.572842 3.289299 3.540104 22 O 3.416424 3.223588 3.003764 5.634764 2.508566 23 O 3.270146 3.353074 4.039492 4.203512 2.366735 16 17 18 19 20 16 C 0.000000 17 C 1.482281 0.000000 18 C 2.330134 2.276783 0.000000 19 H 2.237397 3.339294 2.258287 0.000000 20 H 1.089846 2.241303 3.376770 2.736711 0.000000 21 O 2.498560 1.220816 3.401892 4.520231 2.908737 22 O 3.537985 3.407584 1.220542 2.937729 4.568061 23 O 2.358756 1.412321 1.404139 3.340518 3.359272 21 22 23 21 O 0.000000 22 O 4.437244 0.000000 23 O 2.234516 2.234128 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 -2.392916 0.743213 -0.586216 2 6 0 -1.411588 1.342293 0.323408 3 6 0 -1.233592 -1.331518 0.271312 4 6 0 -2.435701 -0.771345 -0.454012 5 1 0 -3.408021 1.176191 -0.366757 6 1 0 -2.143801 1.019615 -1.657720 7 1 0 -3.351099 -1.070102 0.128956 8 1 0 -2.533716 -1.229928 -1.472590 9 6 0 -0.888642 0.701893 1.445515 10 1 0 -0.436496 1.297766 2.256405 11 6 0 -0.801481 -0.685882 1.420253 12 1 0 -0.250512 -1.227474 2.205267 13 1 0 -1.083964 -2.421878 0.182794 14 1 0 -1.250165 2.425436 0.227658 15 6 0 0.249355 -0.673249 -1.009503 16 6 0 0.290219 0.736235 -0.994026 17 6 0 1.497222 1.136261 -0.232265 18 6 0 1.455059 -1.140055 -0.250915 19 1 0 -0.136373 -1.288008 -1.846319 20 1 0 -0.198836 1.441989 -1.665218 21 8 0 2.026471 2.200188 0.047642 22 8 0 1.910418 -2.235523 0.035997 23 8 0 2.166282 -0.023500 0.217138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691560 0.8505359 0.6469832 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7021942464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 0.000123 -0.007222 -0.027780 Ang= 3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.468829297816E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.010540497 0.009279043 0.004260560 2 6 -0.016958432 -0.012262939 -0.016498143 3 6 0.019833356 0.008341758 0.010208922 4 6 -0.004333967 0.006279553 -0.005726867 5 1 0.000129632 0.000664047 0.000025971 6 1 -0.002638832 -0.000283647 0.006387065 7 1 -0.000409365 0.000320830 -0.001025007 8 1 -0.001449386 0.001203232 -0.000846083 9 6 0.003294095 -0.008451629 0.004714570 10 1 0.000784570 0.002425048 -0.000051251 11 6 -0.013708044 -0.002960840 -0.000549442 12 1 0.000132690 0.000045309 0.000423570 13 1 0.002061709 -0.000213201 -0.001191756 14 1 0.000925426 -0.004798727 0.002217894 15 6 0.006532868 0.005653418 -0.003305526 16 6 -0.002907445 -0.001484681 0.005324822 17 6 -0.000341876 -0.000244369 -0.001034654 18 6 0.001487408 0.000197960 0.002130363 19 1 -0.006703009 -0.004901764 0.001534019 20 1 0.003371396 0.001933232 -0.006726500 21 8 -0.000621564 -0.000062276 0.000839192 22 8 0.000385327 0.000218648 -0.000524534 23 8 0.000592945 -0.000898004 -0.000587187 ------------------------------------------------------------------- Cartesian Forces: Max 0.019833356 RMS 0.005707387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016254088 RMS 0.002598498 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.16512 -0.00513 0.00577 0.01014 0.01043 Eigenvalues --- 0.01449 0.01521 0.01695 0.02123 0.02178 Eigenvalues --- 0.02290 0.02566 0.02906 0.03294 0.03446 Eigenvalues --- 0.03587 0.03978 0.04158 0.04363 0.04520 Eigenvalues --- 0.04577 0.04913 0.05040 0.05577 0.05953 Eigenvalues --- 0.06388 0.06933 0.07405 0.07433 0.08299 Eigenvalues --- 0.08794 0.08981 0.09445 0.12338 0.12768 Eigenvalues --- 0.13093 0.16725 0.16862 0.22514 0.26531 Eigenvalues --- 0.26788 0.28502 0.29787 0.31529 0.31760 Eigenvalues --- 0.31922 0.32045 0.32437 0.32870 0.33687 Eigenvalues --- 0.35082 0.36184 0.37049 0.38606 0.39904 Eigenvalues --- 0.40254 0.42245 0.46258 0.48549 0.53202 Eigenvalues --- 0.71135 1.19057 1.20236 Eigenvectors required to have negative eigenvalues: A44 A46 R11 R7 R16 1 -0.31785 -0.28806 -0.28750 -0.28546 -0.25718 D66 D73 D72 D53 R18 1 -0.24518 0.23869 0.22023 -0.19417 0.17570 RFO step: Lambda0=3.534127332D-06 Lambda=-9.18613505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05850348 RMS(Int)= 0.00374883 Iteration 2 RMS(Cart)= 0.00371360 RMS(Int)= 0.00183984 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00183981 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77044 0.01492 0.00000 0.08472 0.08120 2.85165 R2 2.87412 0.00280 0.00000 0.00081 0.00011 2.87423 R3 2.12631 -0.00024 0.00000 0.00080 0.00080 2.12712 R4 2.14347 -0.00419 0.00000 -0.03744 -0.03556 2.10790 R5 2.63392 -0.00227 0.00000 -0.00813 -0.00882 2.62510 R6 2.07735 0.00419 0.00000 0.01119 0.01119 2.08853 R7 4.40567 0.00210 0.00000 0.01568 0.01499 4.42066 R8 2.85652 -0.01144 0.00000 -0.05399 -0.05258 2.80395 R9 2.62096 0.01625 0.00000 0.03577 0.03777 2.65873 R10 2.08651 -0.00019 0.00000 -0.00420 -0.00420 2.08230 R11 4.50776 -0.00100 0.00000 0.03212 0.03197 4.53973 R12 2.12715 -0.00086 0.00000 0.00145 0.00145 2.12860 R13 2.11903 -0.00045 0.00000 0.00318 0.00318 2.12221 R14 3.76115 0.00316 0.00000 0.07737 0.07839 3.83953 R15 2.08474 -0.00203 0.00000 -0.00585 -0.00585 2.07889 R16 2.62812 0.00766 0.00000 0.03426 0.03562 2.66373 R17 2.08139 -0.00016 0.00000 -0.00519 -0.00519 2.07620 R18 2.66482 0.00209 0.00000 -0.01169 -0.01190 2.65292 R19 2.83275 -0.00188 0.00000 -0.01183 -0.01145 2.82131 R20 2.09323 -0.00601 0.00000 -0.02912 -0.02920 2.06403 R21 2.80111 0.00010 0.00000 0.00315 0.00302 2.80413 R22 2.05951 0.00022 0.00000 0.00412 0.00345 2.06296 R23 2.30701 -0.00006 0.00000 0.00037 0.00037 2.30738 R24 2.66890 -0.00041 0.00000 0.00245 0.00195 2.67085 R25 2.30649 0.00014 0.00000 0.00048 0.00048 2.30697 R26 2.65344 0.00128 0.00000 0.01044 0.01025 2.66369 A1 1.95177 0.00263 0.00000 0.04793 0.04317 1.99494 A2 1.90246 -0.00025 0.00000 -0.03504 -0.03178 1.87068 A3 1.91722 -0.00147 0.00000 0.00128 -0.00218 1.91504 A4 1.91863 -0.00026 0.00000 -0.00995 -0.00887 1.90976 A5 1.90811 -0.00059 0.00000 -0.00264 0.00176 1.90987 A6 1.86358 -0.00020 0.00000 -0.00410 -0.00522 1.85836 A7 2.16868 -0.00336 0.00000 -0.08935 -0.08629 2.08239 A8 2.03407 0.00091 0.00000 -0.01300 -0.01456 2.01951 A9 1.40649 -0.00228 0.00000 -0.02731 -0.02800 1.37849 A10 2.05753 0.00210 0.00000 0.08313 0.07747 2.13500 A11 2.10736 0.00268 0.00000 0.07161 0.06809 2.17545 A12 1.37676 0.00177 0.00000 0.03971 0.03720 1.41397 A13 2.06320 0.00075 0.00000 -0.00361 -0.00566 2.05754 A14 2.02112 -0.00175 0.00000 0.01717 0.01646 2.03759 A15 1.50381 0.00028 0.00000 -0.03442 -0.03433 1.46948 A16 2.07589 0.00155 0.00000 0.02452 0.02417 2.10006 A17 2.19396 -0.00232 0.00000 -0.00192 -0.00168 2.19228 A18 1.45505 0.00036 0.00000 -0.03203 -0.03123 1.42382 A19 1.96966 0.00081 0.00000 0.02175 0.01790 1.98756 A20 1.90943 0.00029 0.00000 0.00668 0.00821 1.91764 A21 1.90790 0.00080 0.00000 -0.00542 -0.00483 1.90306 A22 1.87534 -0.00096 0.00000 -0.00878 -0.00835 1.86699 A23 1.93245 -0.00128 0.00000 0.00396 0.00560 1.93805 A24 1.86587 0.00031 0.00000 -0.02042 -0.02098 1.84489 A25 1.84408 0.00142 0.00000 -0.04003 -0.04455 1.79952 A26 2.09134 0.00167 0.00000 0.01878 0.01970 2.11104 A27 2.05711 -0.00059 0.00000 0.01476 0.01138 2.06849 A28 2.12545 -0.00113 0.00000 -0.03917 -0.03750 2.08795 A29 2.04883 -0.00028 0.00000 0.02316 0.02277 2.07161 A30 2.11457 0.00030 0.00000 0.00284 0.00325 2.11782 A31 2.10491 -0.00009 0.00000 -0.02713 -0.02700 2.07791 A32 1.85708 -0.00067 0.00000 0.00869 0.00746 1.86454 A33 2.18109 0.00148 0.00000 0.02873 0.02724 2.20833 A34 2.08239 -0.00071 0.00000 0.02686 0.02303 2.10541 A35 1.87442 0.00071 0.00000 0.00209 0.00280 1.87722 A36 2.24913 -0.00277 0.00000 -0.04285 -0.04304 2.20609 A37 2.10266 0.00171 0.00000 0.03927 0.03905 2.14170 A38 2.35467 0.00057 0.00000 0.00246 0.00248 2.35715 A39 1.90463 -0.00097 0.00000 -0.00683 -0.00705 1.89758 A40 2.02341 0.00040 0.00000 0.00496 0.00498 2.02839 A41 2.34414 -0.00024 0.00000 0.00681 0.00645 2.35059 A42 1.90548 0.00031 0.00000 -0.00622 -0.00565 1.89983 A43 2.03350 -0.00006 0.00000 -0.00039 -0.00075 2.03275 A44 1.04678 0.00225 0.00000 0.06389 0.06278 1.10956 A45 1.02322 0.00151 0.00000 0.00256 0.00074 1.02396 A46 1.24551 -0.00026 0.00000 -0.01594 -0.01654 1.22897 A47 1.87420 -0.00169 0.00000 0.05254 0.04744 1.92164 A48 1.88280 0.00062 0.00000 0.00273 0.00242 1.88522 D1 -0.32842 -0.00236 0.00000 -0.14202 -0.14028 -0.46870 D2 3.04695 -0.00092 0.00000 -0.05731 -0.05961 2.98734 D3 1.78222 -0.00137 0.00000 -0.09219 -0.09191 1.69030 D4 1.79661 -0.00115 0.00000 -0.14724 -0.14590 1.65071 D5 -1.11120 0.00030 0.00000 -0.06253 -0.06524 -1.17644 D6 -2.37594 -0.00016 0.00000 -0.09740 -0.09753 -2.47348 D7 -2.45031 -0.00236 0.00000 -0.17167 -0.17106 -2.62137 D8 0.92506 -0.00092 0.00000 -0.08696 -0.09039 0.83467 D9 -0.33967 -0.00137 0.00000 -0.12184 -0.12269 -0.46236 D10 -0.27623 0.00097 0.00000 0.14490 0.14705 -0.12919 D11 1.81059 0.00047 0.00000 0.15239 0.15397 1.96455 D12 -2.43487 0.00147 0.00000 0.12853 0.13064 -2.30423 D13 -2.39193 -0.00029 0.00000 0.16419 0.16501 -2.22692 D14 -0.30511 -0.00078 0.00000 0.17168 0.17193 -0.13318 D15 1.73261 0.00021 0.00000 0.14782 0.14860 1.88122 D16 1.85090 0.00045 0.00000 0.17643 0.17536 2.02626 D17 -2.34547 -0.00005 0.00000 0.18393 0.18229 -2.16318 D18 -0.30774 0.00095 0.00000 0.16006 0.15896 -0.14878 D19 0.41136 0.00154 0.00000 0.13612 0.13268 0.54403 D20 -1.73644 -0.00039 0.00000 0.07721 0.07858 -1.65786 D21 2.47188 0.00035 0.00000 0.09277 0.09110 2.56298 D22 -2.78187 -0.00141 0.00000 0.01675 0.01353 -2.76834 D23 0.50309 -0.00090 0.00000 0.06324 0.06036 0.56345 D24 0.12305 -0.00303 0.00000 -0.08122 -0.08588 0.03718 D25 -2.87517 -0.00253 0.00000 -0.03473 -0.03904 -2.91421 D26 1.75482 0.00210 0.00000 0.06296 0.06740 1.82221 D27 -1.24341 0.00260 0.00000 0.10945 0.11423 -1.12918 D28 0.21074 0.00015 0.00000 0.06519 0.06253 0.27327 D29 -1.97261 0.00360 0.00000 -0.02408 -0.02420 -1.99681 D30 2.38229 -0.00465 0.00000 -0.04220 -0.04700 2.33529 D31 0.19893 -0.00120 0.00000 -0.13146 -0.13373 0.06521 D32 -1.87700 -0.00101 0.00000 0.08226 0.08083 -1.79617 D33 2.22283 0.00244 0.00000 -0.00700 -0.00590 2.21693 D34 0.76830 -0.00126 0.00000 -0.10804 -0.10724 0.66106 D35 -1.33809 -0.00147 0.00000 -0.12382 -0.12293 -1.46101 D36 2.91332 -0.00060 0.00000 -0.09642 -0.09608 2.81724 D37 -2.89028 0.00025 0.00000 -0.02699 -0.02643 -2.91672 D38 1.28651 0.00005 0.00000 -0.04278 -0.04212 1.24439 D39 -0.74527 0.00092 0.00000 -0.01538 -0.01527 -0.76054 D40 -1.48120 0.00105 0.00000 -0.08264 -0.08251 -1.56371 D41 2.69560 0.00085 0.00000 -0.09843 -0.09820 2.59740 D42 0.66382 0.00172 0.00000 -0.07103 -0.07135 0.59247 D43 -0.63823 -0.00109 0.00000 0.02173 0.02251 -0.61572 D44 2.68679 -0.00060 0.00000 0.03140 0.03127 2.71806 D45 3.03680 -0.00165 0.00000 -0.05934 -0.05856 2.97823 D46 0.07863 -0.00116 0.00000 -0.04966 -0.04980 0.02883 D47 1.22891 -0.00180 0.00000 -0.03326 -0.03327 1.19564 D48 -1.72926 -0.00131 0.00000 -0.02358 -0.02451 -1.75377 D49 2.05255 0.00112 0.00000 -0.03606 -0.03671 2.01584 D50 -0.08307 0.00080 0.00000 -0.00287 -0.00183 -0.08491 D51 -2.19645 -0.00076 0.00000 -0.00873 -0.00817 -2.20463 D52 -0.28068 -0.00232 0.00000 -0.09716 -0.09613 -0.37681 D53 0.66754 0.00020 0.00000 -0.16912 -0.16895 0.49859 D54 0.00859 -0.00088 0.00000 -0.02061 -0.02171 -0.01312 D55 2.96783 -0.00133 0.00000 -0.02695 -0.02708 2.94075 D56 -2.98667 -0.00061 0.00000 0.02170 0.01957 -2.96709 D57 -0.02743 -0.00106 0.00000 0.01536 0.01421 -0.01322 D58 -0.00514 -0.00001 0.00000 0.02694 0.02733 0.02219 D59 2.77406 -0.00053 0.00000 0.03296 0.03414 2.80820 D60 -2.55259 0.00020 0.00000 -0.08577 -0.08574 -2.63833 D61 0.22661 -0.00032 0.00000 -0.07975 -0.07893 0.14768 D62 -3.13559 0.00018 0.00000 -0.00986 -0.01016 3.13743 D63 0.01953 -0.00010 0.00000 -0.02922 -0.02951 -0.00998 D64 -0.54801 0.00087 0.00000 0.09646 0.09699 -0.45102 D65 2.60712 0.00059 0.00000 0.07710 0.07764 2.68475 D66 -2.02073 0.00000 0.00000 0.06847 0.07186 -1.94887 D67 1.78434 0.00009 0.00000 -0.05217 -0.05092 1.73342 D68 3.09512 0.00002 0.00000 0.00566 0.00585 3.10097 D69 -0.01072 0.00011 0.00000 -0.01660 -0.01665 -0.02737 D70 0.27954 0.00158 0.00000 0.01979 0.01935 0.29889 D71 -2.82630 0.00167 0.00000 -0.00247 -0.00315 -2.82945 D72 1.77842 0.00300 0.00000 0.08586 0.08353 1.86195 D73 0.95719 -0.00002 0.00000 0.13391 0.13480 1.09199 D74 -1.76654 0.00208 0.00000 0.08304 0.08139 -1.68515 D75 -2.58777 -0.00094 0.00000 0.13109 0.13266 -2.45510 D76 0.02303 -0.00018 0.00000 -0.00200 -0.00213 0.02090 D77 -3.09042 -0.00012 0.00000 -0.01953 -0.01984 -3.11026 D78 -0.02623 0.00015 0.00000 0.01891 0.01908 -0.00715 D79 3.12618 -0.00007 0.00000 0.00336 0.00364 3.12982 Item Value Threshold Converged? Maximum Force 0.016254 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.292233 0.001800 NO RMS Displacement 0.058355 0.001200 NO Predicted change in Energy=-7.668662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491954 0.625250 0.300432 2 6 0 0.323936 -0.043473 -0.381992 3 6 0 0.175111 2.698051 -0.257733 4 6 0 1.351576 2.132552 0.447787 5 1 0 1.594160 0.157504 1.319154 6 1 0 2.433497 0.392410 -0.250497 7 1 0 1.243376 2.402467 1.536009 8 1 0 2.301584 2.624115 0.105675 9 6 0 -0.932878 0.543885 -0.310272 10 1 0 -1.844781 -0.049055 -0.474827 11 6 0 -1.016411 1.949892 -0.254577 12 1 0 -1.994327 2.432083 -0.389716 13 1 0 0.143749 3.793769 -0.370078 14 1 0 0.464411 -1.109373 -0.638111 15 6 0 0.851959 2.219812 -2.243109 16 6 0 0.922842 0.821299 -2.342994 17 6 0 -0.220867 0.373480 -3.175632 18 6 0 -0.365517 2.645732 -2.994979 19 1 0 1.691618 2.905414 -2.109311 20 1 0 1.807069 0.203755 -2.174081 21 8 0 -0.611407 -0.702494 -3.600641 22 8 0 -0.899135 3.718829 -3.227490 23 8 0 -0.988354 1.503682 -3.537808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509026 0.000000 3 C 2.518358 2.748371 0.000000 4 C 1.520980 2.545518 1.483784 0.000000 5 H 1.125622 2.132547 3.309781 2.172312 0.000000 6 H 1.115455 2.158132 3.227435 2.164774 1.795403 7 H 2.178748 3.241407 2.108571 1.126406 2.282527 8 H 2.165384 3.356327 2.158568 1.123027 2.838511 9 C 2.501877 1.389141 2.422980 2.883963 3.031541 10 H 3.491349 2.170710 3.416678 3.978357 3.884244 11 C 2.890434 2.405466 1.406939 2.476700 3.536151 12 H 3.986867 3.391575 2.189662 3.462109 4.579431 13 H 3.508098 3.841488 1.101908 2.210744 4.263755 14 H 2.223876 1.105203 3.837298 3.532182 2.590790 15 C 3.069499 2.977419 2.151407 2.738275 4.182546 16 C 2.711094 2.225320 2.903380 3.113143 3.781881 17 C 3.883319 2.876645 3.751609 4.323896 4.852223 18 C 4.288622 3.812462 2.790615 3.881288 5.351948 19 H 3.323534 3.681049 2.402319 2.692897 4.394870 20 H 2.529856 2.339314 3.543613 3.286628 3.500023 21 O 4.626597 3.415974 4.832944 5.317946 5.459716 22 O 5.266287 4.873159 3.318954 4.592346 6.290590 23 O 4.653564 3.751662 3.679547 4.664302 5.663184 6 7 8 9 10 6 H 0.000000 7 H 2.940802 0.000000 8 H 2.263794 1.792983 0.000000 9 C 3.370311 3.405754 3.868088 0.000000 10 H 4.306841 4.426074 4.967410 1.100102 0.000000 11 C 3.785186 2.918503 3.404915 1.409587 2.174970 12 H 4.877015 3.767229 4.328641 2.167551 2.487098 13 H 4.102009 2.603472 2.500136 3.424097 4.328108 14 H 2.506571 4.203166 4.226979 2.189328 2.546233 15 C 3.132277 3.803722 2.789562 3.119332 3.942966 16 C 2.616213 4.201131 3.338721 2.766336 3.450696 17 C 3.949991 5.334825 4.711167 2.957413 3.179620 18 C 4.521517 4.814308 4.089981 3.456488 3.975081 19 H 3.212595 3.707053 2.314596 3.962492 4.889432 20 H 2.031792 4.349351 3.361544 3.331184 4.035764 21 O 4.657652 6.282211 5.769629 3.533176 3.423289 22 O 5.570816 5.386473 4.748999 4.311794 4.761129 23 O 4.873439 5.615341 5.035278 3.367682 3.539253 11 12 13 14 15 11 C 0.000000 12 H 1.098677 0.000000 13 H 2.181557 2.534944 0.000000 14 H 3.420385 4.318449 4.920921 0.000000 15 C 2.741883 3.403155 2.546987 3.716138 0.000000 16 C 3.065275 3.862615 3.651707 2.616158 1.403866 17 C 3.413287 3.891573 4.438745 3.017859 2.330129 18 C 2.901320 3.079945 2.909887 4.510479 1.492971 19 H 3.418550 4.094782 2.491988 4.448481 1.092236 20 H 3.834779 4.753948 4.348478 2.426157 2.231925 21 O 4.288977 4.695538 5.587770 3.177974 3.538956 22 O 3.461373 3.302745 3.042701 5.645855 2.506470 23 O 3.313533 3.432841 4.069481 4.164952 2.361322 16 17 18 19 20 16 C 0.000000 17 C 1.483879 0.000000 18 C 2.326695 2.284007 0.000000 19 H 2.233643 3.347437 2.254694 0.000000 20 H 1.091673 2.268135 3.370053 2.704901 0.000000 21 O 2.501507 1.221013 3.411438 4.532658 2.950489 22 O 3.535197 3.413810 1.220798 2.936660 4.559491 23 O 2.354972 1.413352 1.409564 3.344803 3.371046 21 22 23 21 O 0.000000 22 O 4.446361 0.000000 23 O 2.239028 2.238557 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 -2.373618 0.741237 -0.563530 2 6 0 -1.333313 1.386246 0.319016 3 6 0 -1.270266 -1.361067 0.276148 4 6 0 -2.390158 -0.778472 -0.503623 5 1 0 -3.376011 1.139430 -0.241541 6 1 0 -2.227240 1.069346 -1.619541 7 1 0 -3.345051 -1.132324 -0.022210 8 1 0 -2.407988 -1.186146 -1.549889 9 6 0 -0.901903 0.720902 1.459593 10 1 0 -0.433795 1.268405 2.291062 11 6 0 -0.859427 -0.687926 1.441295 12 1 0 -0.345842 -1.216887 2.255863 13 1 0 -1.105625 -2.445704 0.172912 14 1 0 -1.196428 2.474370 0.182190 15 6 0 0.292580 -0.700864 -1.046803 16 6 0 0.296100 0.702938 -1.033814 17 6 0 1.476208 1.140333 -0.247731 18 6 0 1.464551 -1.143608 -0.234753 19 1 0 -0.115809 -1.342731 -1.830516 20 1 0 -0.219634 1.358593 -1.738006 21 8 0 1.968275 2.218834 0.044808 22 8 0 1.927913 -2.227173 0.083886 23 8 0 2.149926 -0.004744 0.234416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441631 0.8563790 0.6505776 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9669282531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003103 0.004034 -0.001589 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.493882869029E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.011782808 -0.006854183 -0.001287168 2 6 0.004474762 0.010492143 0.011906263 3 6 -0.022580343 -0.010919882 0.006887453 4 6 0.005517039 -0.000715899 0.000572076 5 1 -0.000613105 0.000537502 0.000030262 6 1 0.004218565 -0.001819067 -0.000947352 7 1 -0.000211557 -0.001418712 0.000754910 8 1 -0.000645865 0.000951756 -0.001198218 9 6 0.008005614 0.004236095 -0.003369639 10 1 -0.000132559 -0.000211618 0.000226413 11 6 0.015593524 0.002560141 -0.003283857 12 1 0.000084452 0.001765724 0.000305400 13 1 -0.000588685 -0.000669738 -0.001007792 14 1 -0.002515024 0.003527648 0.001148090 15 6 -0.002136004 -0.005696988 -0.005127646 16 6 0.002179065 0.004870379 -0.000679956 17 6 -0.001619626 0.001017638 -0.000231303 18 6 0.000203227 -0.001311307 -0.001265320 19 1 -0.000021086 0.000217404 0.001893684 20 1 0.000529775 -0.000560923 -0.006321899 21 8 0.000275820 0.001767439 0.000589733 22 8 0.000515032 -0.001426450 0.000001574 23 8 0.001249789 -0.000339100 0.000404292 ------------------------------------------------------------------- Cartesian Forces: Max 0.022580343 RMS 0.005000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020714716 RMS 0.002564169 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 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 --- -0.15632 -0.00567 0.00063 0.00827 0.01036 Eigenvalues --- 0.01185 0.01472 0.01767 0.01995 0.02145 Eigenvalues --- 0.02287 0.02566 0.02843 0.03252 0.03582 Eigenvalues --- 0.03652 0.03957 0.04290 0.04390 0.04534 Eigenvalues --- 0.04816 0.04986 0.05280 0.05769 0.06006 Eigenvalues --- 0.06393 0.06968 0.07355 0.07440 0.08542 Eigenvalues --- 0.08958 0.09087 0.09529 0.12351 0.12863 Eigenvalues --- 0.13174 0.16743 0.16910 0.22686 0.26651 Eigenvalues --- 0.26919 0.28628 0.29847 0.31586 0.31745 Eigenvalues --- 0.31937 0.32052 0.32456 0.32886 0.33757 Eigenvalues --- 0.35112 0.36205 0.37098 0.38787 0.39841 Eigenvalues --- 0.40331 0.42442 0.46441 0.49298 0.54287 Eigenvalues --- 0.71369 1.19058 1.20260 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 R16 1 -0.31897 -0.29166 -0.28558 -0.27997 -0.25287 D66 D73 D72 R9 R18 1 -0.24953 0.22109 0.20736 0.19160 0.17307 RFO step: Lambda0=7.994280758D-04 Lambda=-8.87552448D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.04233921 RMS(Int)= 0.00646988 Iteration 2 RMS(Cart)= 0.00700526 RMS(Int)= 0.00183459 Iteration 3 RMS(Cart)= 0.00013249 RMS(Int)= 0.00183402 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00183402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85165 -0.01125 0.00000 -0.02299 -0.02342 2.82823 R2 2.87423 -0.00075 0.00000 0.01070 0.01161 2.88584 R3 2.12712 -0.00025 0.00000 0.00035 0.00035 2.12747 R4 2.10790 0.00466 0.00000 0.03790 0.03798 2.14589 R5 2.62510 -0.00723 0.00000 -0.01636 -0.01730 2.60779 R6 2.08853 -0.00399 0.00000 -0.00499 -0.00499 2.08354 R7 4.42066 0.00439 0.00000 0.10690 0.10573 4.52639 R8 2.80395 0.00388 0.00000 0.02171 0.02311 2.82705 R9 2.65873 -0.02071 0.00000 -0.04962 -0.04941 2.60932 R10 2.08230 -0.00055 0.00000 0.00113 0.00113 2.08344 R11 4.53973 0.00309 0.00000 -0.01618 -0.01440 4.52533 R12 2.12860 0.00041 0.00000 0.00378 0.00378 2.13238 R13 2.12221 0.00024 0.00000 -0.00320 -0.00320 2.11901 R14 3.83953 0.00135 0.00000 0.11071 0.10985 3.94938 R15 2.07889 0.00019 0.00000 0.00536 0.00536 2.08425 R16 2.66373 -0.00707 0.00000 -0.05137 -0.05214 2.61159 R17 2.07620 0.00066 0.00000 0.00656 0.00656 2.08276 R18 2.65292 -0.00602 0.00000 0.00406 0.00437 2.65730 R19 2.82131 -0.00054 0.00000 -0.02347 -0.02337 2.79793 R20 2.06403 -0.00019 0.00000 -0.01625 -0.01641 2.04761 R21 2.80413 0.00024 0.00000 0.00913 0.00947 2.81360 R22 2.06296 -0.00041 0.00000 -0.00451 -0.00445 2.05852 R23 2.30738 -0.00185 0.00000 -0.00127 -0.00127 2.30611 R24 2.67085 -0.00279 0.00000 -0.00890 -0.00934 2.66151 R25 2.30697 -0.00148 0.00000 0.00006 0.00006 2.30704 R26 2.66369 -0.00243 0.00000 0.00591 0.00529 2.66898 A1 1.99494 -0.00203 0.00000 -0.02888 -0.02896 1.96597 A2 1.87068 0.00112 0.00000 0.01718 0.01611 1.88679 A3 1.91504 0.00028 0.00000 -0.02199 -0.02205 1.89298 A4 1.90976 -0.00062 0.00000 -0.02214 -0.02119 1.88857 A5 1.90987 0.00141 0.00000 0.06318 0.06365 1.97352 A6 1.85836 -0.00005 0.00000 -0.00759 -0.00771 1.85065 A7 2.08239 0.00080 0.00000 0.02792 0.02855 2.11094 A8 2.01951 0.00035 0.00000 -0.00028 -0.00121 2.01830 A9 1.37849 0.00231 0.00000 0.02240 0.02094 1.39942 A10 2.13500 -0.00116 0.00000 -0.04159 -0.04219 2.09281 A11 2.17545 -0.00152 0.00000 -0.00350 -0.00451 2.17094 A12 1.41397 -0.00049 0.00000 0.02523 0.02695 1.44092 A13 2.05754 0.00136 0.00000 0.03595 0.03436 2.09190 A14 2.03759 0.00026 0.00000 0.01839 0.01693 2.05452 A15 1.46948 -0.00064 0.00000 -0.04004 -0.03802 1.43146 A16 2.10006 -0.00120 0.00000 -0.00853 -0.01174 2.08833 A17 2.19228 -0.00048 0.00000 -0.03922 -0.03986 2.15242 A18 1.42382 0.00026 0.00000 -0.01727 -0.01714 1.40668 A19 1.98756 -0.00179 0.00000 -0.00585 -0.00660 1.98096 A20 1.91764 -0.00058 0.00000 -0.02977 -0.02970 1.88794 A21 1.90306 0.00151 0.00000 0.04537 0.04564 1.94871 A22 1.86699 0.00049 0.00000 -0.00550 -0.00547 1.86152 A23 1.93805 0.00023 0.00000 -0.00894 -0.00939 1.92866 A24 1.84489 0.00024 0.00000 0.00339 0.00362 1.84852 A25 1.79952 0.00042 0.00000 0.00691 0.00456 1.80408 A26 2.11104 -0.00138 0.00000 -0.02069 -0.02020 2.09084 A27 2.06849 0.00267 0.00000 0.00849 0.00798 2.07647 A28 2.08795 -0.00117 0.00000 0.01004 0.00998 2.09793 A29 2.07161 0.00018 0.00000 -0.00931 -0.00868 2.06293 A30 2.11782 -0.00175 0.00000 -0.01889 -0.01950 2.09832 A31 2.07791 0.00169 0.00000 0.03130 0.03104 2.10895 A32 1.86454 0.00036 0.00000 0.00772 0.00757 1.87211 A33 2.20833 0.00000 0.00000 0.00594 -0.00292 2.20541 A34 2.10541 -0.00002 0.00000 0.05062 0.04991 2.15533 A35 1.87722 -0.00048 0.00000 -0.00714 -0.00776 1.86946 A36 2.20609 0.00344 0.00000 -0.06369 -0.06885 2.13724 A37 2.14170 -0.00274 0.00000 0.01670 0.00950 2.15120 A38 2.35715 -0.00009 0.00000 0.00027 -0.00015 2.35700 A39 1.89758 0.00094 0.00000 -0.00219 -0.00170 1.89588 A40 2.02839 -0.00085 0.00000 0.00222 0.00182 2.03021 A41 2.35059 0.00002 0.00000 0.00900 0.00887 2.35946 A42 1.89983 0.00065 0.00000 -0.00107 -0.00084 1.89899 A43 2.03275 -0.00066 0.00000 -0.00797 -0.00808 2.02468 A44 1.10956 0.00328 0.00000 0.06944 0.06922 1.17878 A45 1.02396 -0.00255 0.00000 -0.03585 -0.03467 0.98928 A46 1.22897 0.00098 0.00000 -0.12526 -0.12659 1.10238 A47 1.92164 0.00107 0.00000 -0.05821 -0.06796 1.85367 A48 1.88522 -0.00143 0.00000 0.00281 0.00235 1.88758 D1 -0.46870 0.00179 0.00000 -0.00417 -0.00521 -0.47390 D2 2.98734 0.00200 0.00000 0.04970 0.04928 3.03662 D3 1.69030 0.00141 0.00000 0.00792 0.00644 1.69674 D4 1.65071 0.00050 0.00000 -0.03837 -0.03879 1.61191 D5 -1.17644 0.00072 0.00000 0.01549 0.01570 -1.16074 D6 -2.47348 0.00012 0.00000 -0.02629 -0.02715 -2.50063 D7 -2.62137 0.00119 0.00000 -0.04925 -0.05060 -2.67197 D8 0.83467 0.00141 0.00000 0.00462 0.00389 0.83856 D9 -0.46236 0.00081 0.00000 -0.03717 -0.03896 -0.50132 D10 -0.12919 0.00111 0.00000 0.03041 0.03018 -0.09901 D11 1.96455 0.00012 0.00000 -0.00200 -0.00155 1.96301 D12 -2.30423 0.00094 0.00000 0.01117 0.01130 -2.29293 D13 -2.22692 0.00149 0.00000 0.04380 0.04313 -2.18380 D14 -0.13318 0.00050 0.00000 0.01139 0.01140 -0.12178 D15 1.88122 0.00132 0.00000 0.02456 0.02425 1.90546 D16 2.02626 0.00111 0.00000 0.02964 0.02863 2.05489 D17 -2.16318 0.00012 0.00000 -0.00277 -0.00310 -2.16628 D18 -0.14878 0.00093 0.00000 0.01040 0.00975 -0.13903 D19 0.54403 -0.00027 0.00000 0.04591 0.04775 0.59178 D20 -1.65786 0.00113 0.00000 0.05366 0.05599 -1.60187 D21 2.56298 0.00116 0.00000 0.05097 0.05166 2.61464 D22 -2.76834 0.00100 0.00000 0.00216 0.00231 -2.76604 D23 0.56345 0.00045 0.00000 0.01392 0.01402 0.57747 D24 0.03718 0.00108 0.00000 -0.04655 -0.04609 -0.00891 D25 -2.91421 0.00053 0.00000 -0.03479 -0.03437 -2.94859 D26 1.82221 -0.00182 0.00000 -0.04779 -0.04608 1.77613 D27 -1.12918 -0.00236 0.00000 -0.03604 -0.03437 -1.16355 D28 0.27327 0.00047 0.00000 0.02618 0.02766 0.30093 D29 -1.99681 -0.00258 0.00000 -0.05719 -0.05822 -2.05503 D30 2.33529 0.00280 0.00000 0.07508 0.07625 2.41154 D31 0.06521 -0.00025 0.00000 -0.00830 -0.00963 0.05558 D32 -1.79617 0.00061 0.00000 0.04065 0.04212 -1.75405 D33 2.21693 -0.00244 0.00000 -0.04273 -0.04376 2.17317 D34 0.66106 -0.00103 0.00000 -0.04394 -0.04454 0.61652 D35 -1.46101 0.00048 0.00000 0.00122 0.00030 -1.46071 D36 2.81724 -0.00019 0.00000 0.00490 0.00383 2.82107 D37 -2.91672 -0.00037 0.00000 0.06057 0.06133 -2.85538 D38 1.24439 0.00115 0.00000 0.10573 0.10618 1.35057 D39 -0.76054 0.00047 0.00000 0.10941 0.10971 -0.65083 D40 -1.56371 -0.00047 0.00000 0.01534 0.01606 -1.54765 D41 2.59740 0.00105 0.00000 0.06051 0.06090 2.65831 D42 0.59247 0.00037 0.00000 0.06418 0.06443 0.65690 D43 -0.61572 0.00123 0.00000 0.04645 0.04578 -0.56994 D44 2.71806 0.00036 0.00000 0.02432 0.02464 2.74270 D45 2.97823 0.00014 0.00000 -0.06944 -0.06986 2.90837 D46 0.02883 -0.00074 0.00000 -0.09156 -0.09100 -0.06217 D47 1.19564 0.00115 0.00000 -0.00771 -0.00792 1.18771 D48 -1.75377 0.00027 0.00000 -0.02983 -0.02906 -1.78283 D49 2.01584 0.00015 0.00000 0.03397 0.03279 2.04862 D50 -0.08491 -0.00094 0.00000 0.03113 0.02822 -0.05669 D51 -2.20463 0.00050 0.00000 0.06517 0.06359 -2.14104 D52 -0.37681 0.00156 0.00000 -0.02903 -0.02997 -0.40678 D53 0.49859 -0.00063 0.00000 -0.19200 -0.18826 0.31033 D54 -0.01312 0.00006 0.00000 -0.02568 -0.02436 -0.03748 D55 2.94075 0.00053 0.00000 -0.00958 -0.00877 2.93198 D56 -2.96709 -0.00045 0.00000 -0.01065 -0.00922 -2.97631 D57 -0.01322 0.00002 0.00000 0.00546 0.00636 -0.00686 D58 0.02219 -0.00095 0.00000 0.01306 0.01223 0.03442 D59 2.80820 -0.00106 0.00000 -0.13989 -0.13598 2.67222 D60 -2.63833 -0.00169 0.00000 -0.13845 -0.13978 -2.77811 D61 0.14768 -0.00180 0.00000 -0.29140 -0.28799 -0.14031 D62 3.13743 -0.00001 0.00000 -0.01910 -0.02001 3.11742 D63 -0.00998 0.00056 0.00000 -0.02792 -0.02713 -0.03711 D64 -0.45102 0.00067 0.00000 0.10773 0.10950 -0.34152 D65 2.68475 0.00124 0.00000 0.09891 0.10238 2.78714 D66 -1.94887 0.00213 0.00000 0.09850 0.10143 -1.84745 D67 1.73342 0.00120 0.00000 -0.05917 -0.06023 1.67319 D68 3.10097 0.00065 0.00000 0.03636 0.03517 3.13615 D69 -0.02737 0.00100 0.00000 0.00591 0.00662 -0.02075 D70 0.29889 -0.00076 0.00000 0.20219 0.20445 0.50335 D71 -2.82945 -0.00041 0.00000 0.17174 0.17590 -2.65355 D72 1.86195 -0.00405 0.00000 0.11225 0.10915 1.97110 D73 1.09199 -0.00044 0.00000 0.22205 0.21612 1.30810 D74 -1.68515 -0.00349 0.00000 -0.07013 -0.06978 -1.75493 D75 -2.45510 0.00012 0.00000 0.03967 0.03718 -2.41792 D76 0.02090 -0.00066 0.00000 -0.02334 -0.02345 -0.00255 D77 -3.11026 -0.00039 0.00000 -0.04731 -0.04595 3.12698 D78 -0.00715 0.00006 0.00000 0.03145 0.03111 0.02396 D79 3.12982 0.00052 0.00000 0.02449 0.02559 -3.12778 Item Value Threshold Converged? Maximum Force 0.020715 0.000450 NO RMS Force 0.002564 0.000300 NO Maximum Displacement 0.225565 0.001800 NO RMS Displacement 0.044804 0.001200 NO Predicted change in Energy=-5.642528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509706 0.623735 0.288118 2 6 0 0.344320 0.006442 -0.419511 3 6 0 0.152336 2.695467 -0.219454 4 6 0 1.358183 2.133060 0.464420 5 1 0 1.586510 0.156248 1.309391 6 1 0 2.459557 0.333064 -0.262136 7 1 0 1.235460 2.348198 1.565307 8 1 0 2.282486 2.681777 0.145111 9 6 0 -0.909147 0.580230 -0.356682 10 1 0 -1.803228 -0.032413 -0.561040 11 6 0 -1.012367 1.956093 -0.277572 12 1 0 -1.982192 2.459116 -0.422960 13 1 0 0.114693 3.785861 -0.378022 14 1 0 0.447519 -1.063423 -0.665249 15 6 0 0.862107 2.210394 -2.265649 16 6 0 0.917089 0.806225 -2.316932 17 6 0 -0.250257 0.351171 -3.121311 18 6 0 -0.358191 2.629180 -2.992062 19 1 0 1.687363 2.878094 -2.048369 20 1 0 1.855307 0.255526 -2.261296 21 8 0 -0.681369 -0.732252 -3.481277 22 8 0 -0.897786 3.696938 -3.235287 23 8 0 -0.994933 1.480856 -3.512328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496635 0.000000 3 C 2.528271 2.703283 0.000000 4 C 1.527122 2.516298 1.496011 0.000000 5 H 1.125806 2.134146 3.292696 2.161919 0.000000 6 H 1.135555 2.146084 3.302429 2.231792 1.806425 7 H 2.163375 3.196476 2.116394 1.128405 2.234585 8 H 2.202993 3.351523 2.161164 1.121332 2.866745 9 C 2.503699 1.379986 2.370613 2.868148 3.030488 10 H 3.482403 2.152558 3.373758 3.966782 3.876136 11 C 2.907926 2.379472 1.380792 2.490256 3.537237 12 H 4.008442 3.380574 2.157194 3.471578 4.586923 13 H 3.519779 3.786616 1.102507 2.233322 4.264704 14 H 2.209899 1.102564 3.796725 3.510408 2.585363 15 C 3.075484 2.921256 2.219456 2.775851 4.186309 16 C 2.677832 2.137269 2.924636 3.113033 3.744437 17 C 3.846553 2.787846 3.752144 4.315052 4.800294 18 C 4.274393 3.740361 2.819998 3.890931 5.329141 19 H 3.251595 3.564173 2.394701 2.641504 4.323559 20 H 2.598948 2.395265 3.608676 3.346908 3.582166 21 O 4.565944 3.312418 4.804561 5.285669 5.374309 22 O 5.258800 4.805329 3.346782 4.606836 6.273938 23 O 4.631550 3.678724 3.692496 4.666588 5.627379 6 7 8 9 10 6 H 0.000000 7 H 2.983073 0.000000 8 H 2.390326 1.795688 0.000000 9 C 3.379082 3.379214 3.854194 0.000000 10 H 4.288852 4.407072 4.955657 1.102939 0.000000 11 C 3.832586 2.933031 3.400196 1.381995 2.158696 12 H 4.926976 3.784017 4.308103 2.164725 2.501762 13 H 4.175360 2.664493 2.488372 3.365230 4.276813 14 H 2.482130 4.151552 4.248566 2.153451 2.477843 15 C 3.176521 3.851572 2.837506 3.072285 3.878130 16 C 2.612523 4.189369 3.382848 2.688641 3.344636 17 C 3.939328 5.306586 4.745105 2.851277 3.018914 18 C 4.545806 4.836144 4.100950 3.383338 3.883565 19 H 3.203762 3.680171 2.281242 3.857959 4.781989 20 H 2.089922 4.405267 3.443831 3.372713 4.044584 21 O 4.622032 6.215417 5.795749 3.396702 3.205640 22 O 5.605981 5.423609 4.750975 4.242684 4.677551 23 O 4.880028 5.613315 5.055743 3.282771 3.413711 11 12 13 14 15 11 C 0.000000 12 H 1.102148 0.000000 13 H 2.151373 2.481772 0.000000 14 H 3.376246 4.286080 4.869171 0.000000 15 C 2.744226 3.398147 2.569798 3.667566 0.000000 16 C 3.033807 3.837318 3.644372 2.538529 1.406181 17 C 3.353124 3.837204 4.410886 2.918939 2.329425 18 C 2.872186 3.044107 2.897367 4.438304 1.480603 19 H 3.357730 4.035236 2.467265 4.357268 1.083550 20 H 3.879515 4.791835 4.363453 2.503769 2.192709 21 O 4.195293 4.607632 5.538705 3.051897 3.538253 22 O 3.433912 3.258424 3.032653 5.574583 2.499446 23 O 3.269526 3.387605 4.045762 4.081651 2.352664 16 17 18 19 20 16 C 0.000000 17 C 1.488891 0.000000 18 C 2.324932 2.284224 0.000000 19 H 2.226677 3.360195 2.266452 0.000000 20 H 1.089319 2.276438 3.326834 2.636551 0.000000 21 O 2.505529 1.220343 3.412184 4.549583 2.983082 22 O 3.534596 3.409757 1.220831 2.960114 4.513479 23 O 2.353704 1.408412 1.412361 3.360083 3.345202 21 22 23 21 O 0.000000 22 O 4.441291 0.000000 23 O 2.235427 2.235444 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 -2.366748 0.753228 -0.552772 2 6 0 -1.281217 1.348602 0.288101 3 6 0 -1.292569 -1.354157 0.340100 4 6 0 -2.414765 -0.770224 -0.458492 5 1 0 -3.352342 1.159308 -0.190635 6 1 0 -2.244457 1.129632 -1.617128 7 1 0 -3.370537 -1.060359 0.066503 8 1 0 -2.464365 -1.246165 -1.472595 9 6 0 -0.826140 0.703911 1.420195 10 1 0 -0.309460 1.278036 2.207531 11 6 0 -0.808621 -0.677796 1.442332 12 1 0 -0.276101 -1.223314 2.238299 13 1 0 -1.092679 -2.432887 0.230980 14 1 0 -1.134541 2.435818 0.178126 15 6 0 0.291731 -0.703487 -1.071497 16 6 0 0.266554 0.702031 -1.036389 17 6 0 1.447628 1.141685 -0.243569 18 6 0 1.453506 -1.142427 -0.265400 19 1 0 -0.207816 -1.337073 -1.794756 20 1 0 -0.172798 1.298944 -1.834689 21 8 0 1.908552 2.220174 0.093548 22 8 0 1.927437 -2.220910 0.055056 23 8 0 2.140129 -0.000530 0.202985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563480 0.8710862 0.6597581 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7607026938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000264 -0.006318 0.000147 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.488201365602E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000095058 -0.001232386 -0.003284746 2 6 0.013815683 -0.007319648 0.007561379 3 6 0.009665667 0.006172012 0.004456621 4 6 -0.002082864 0.000211808 -0.001364250 5 1 -0.000130832 -0.000613955 -0.000693059 6 1 -0.005235501 0.006897887 0.005646802 7 1 0.000131716 0.000378825 -0.000604412 8 1 -0.000090780 -0.002434784 -0.001768293 9 6 -0.010626740 -0.020412380 -0.002964489 10 1 -0.000753319 0.000115781 0.000773549 11 6 -0.007697356 0.019969520 0.001462215 12 1 -0.000595265 -0.000733658 0.000045362 13 1 0.001814831 0.000010455 0.002314246 14 1 0.000152952 -0.000665440 -0.000125246 15 6 -0.005270008 -0.009219789 0.005126854 16 6 0.005016927 0.009217035 -0.009004760 17 6 -0.000565134 0.000396148 0.000143103 18 6 -0.001203226 0.001175861 -0.004149986 19 1 0.003498989 0.004395415 -0.001828118 20 1 0.000213915 -0.006669262 -0.001225431 21 8 0.000705596 0.000103046 -0.000652345 22 8 0.000111641 -0.000186587 -0.000044618 23 8 -0.000971952 0.000444097 0.000179622 ------------------------------------------------------------------- Cartesian Forces: Max 0.020412380 RMS 0.005427484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023723562 RMS 0.002977020 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.15167 0.00044 0.00461 0.00840 0.01034 Eigenvalues --- 0.01245 0.01477 0.01804 0.01993 0.02154 Eigenvalues --- 0.02275 0.02572 0.02813 0.03273 0.03589 Eigenvalues --- 0.03647 0.03940 0.04265 0.04392 0.04530 Eigenvalues --- 0.04803 0.04963 0.05373 0.05814 0.05969 Eigenvalues --- 0.06344 0.07003 0.07316 0.07440 0.08464 Eigenvalues --- 0.08663 0.09154 0.09573 0.12352 0.12693 Eigenvalues --- 0.13169 0.16745 0.16904 0.22478 0.26592 Eigenvalues --- 0.27200 0.28643 0.29979 0.31616 0.31696 Eigenvalues --- 0.31937 0.32044 0.32456 0.32888 0.33784 Eigenvalues --- 0.35169 0.36073 0.37257 0.38733 0.39889 Eigenvalues --- 0.40302 0.42753 0.46326 0.49389 0.55087 Eigenvalues --- 0.71438 1.19058 1.20256 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.33166 0.31048 0.27900 0.27643 0.26080 R16 R9 D60 D72 D65 1 0.24371 -0.19743 -0.18646 -0.18207 0.17929 RFO step: Lambda0=1.205202610D-03 Lambda=-5.66225526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03177226 RMS(Int)= 0.00089928 Iteration 2 RMS(Cart)= 0.00101219 RMS(Int)= 0.00053536 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00053536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82823 -0.00304 0.00000 -0.02255 -0.02240 2.80583 R2 2.88584 -0.00034 0.00000 -0.01136 -0.01186 2.87399 R3 2.12747 -0.00038 0.00000 0.00004 0.00004 2.12751 R4 2.14589 -0.00724 0.00000 -0.03211 -0.03228 2.11360 R5 2.60779 0.01182 0.00000 0.03779 0.03786 2.64566 R6 2.08354 0.00069 0.00000 0.00103 0.00103 2.08458 R7 4.52639 0.00575 0.00000 -0.01942 -0.01939 4.50700 R8 2.82705 -0.00324 0.00000 -0.00871 -0.00883 2.81822 R9 2.60932 0.00935 0.00000 0.02664 0.02671 2.63602 R10 2.08344 -0.00038 0.00000 -0.00003 -0.00003 2.08340 R11 4.52533 0.00267 0.00000 0.00821 0.00833 4.53366 R12 2.13238 -0.00053 0.00000 -0.00211 -0.00211 2.13027 R13 2.11901 -0.00076 0.00000 -0.00035 -0.00035 2.11866 R14 3.94938 0.00222 0.00000 0.06224 0.06188 4.01126 R15 2.08425 0.00040 0.00000 -0.00568 -0.00568 2.07858 R16 2.61159 0.02372 0.00000 0.04323 0.04339 2.65498 R17 2.08276 0.00018 0.00000 -0.00438 -0.00438 2.07837 R18 2.65730 -0.00353 0.00000 0.01303 0.01391 2.67121 R19 2.79793 0.00293 0.00000 0.01086 0.01129 2.80923 R20 2.04761 0.00562 0.00000 0.02024 0.02057 2.06818 R21 2.81360 0.00093 0.00000 0.00402 0.00390 2.81750 R22 2.05852 0.00245 0.00000 0.00866 0.00874 2.06726 R23 2.30611 -0.00015 0.00000 0.00030 0.00030 2.30642 R24 2.66151 0.00093 0.00000 -0.00097 -0.00157 2.65994 R25 2.30704 -0.00020 0.00000 -0.00031 -0.00031 2.30672 R26 2.66898 -0.00033 0.00000 -0.00459 -0.00486 2.66411 A1 1.96597 0.00448 0.00000 0.01235 0.01216 1.97813 A2 1.88679 -0.00169 0.00000 0.00008 0.00000 1.88680 A3 1.89298 -0.00030 0.00000 0.00726 0.00757 1.90055 A4 1.88857 0.00039 0.00000 0.01207 0.01214 1.90070 A5 1.97352 -0.00351 0.00000 -0.03182 -0.03215 1.94137 A6 1.85065 0.00043 0.00000 0.00051 0.00057 1.85122 A7 2.11094 -0.00124 0.00000 -0.00871 -0.00901 2.10193 A8 2.01830 0.00083 0.00000 0.00810 0.00781 2.02612 A9 1.39942 -0.00016 0.00000 0.02083 0.02072 1.42014 A10 2.09281 0.00038 0.00000 -0.01237 -0.01249 2.08033 A11 2.17094 0.00003 0.00000 0.00994 0.01005 2.18099 A12 1.44092 0.00055 0.00000 0.00751 0.00753 1.44845 A13 2.09190 -0.00129 0.00000 -0.00515 -0.00526 2.08663 A14 2.05452 -0.00031 0.00000 -0.02310 -0.02337 2.03115 A15 1.43146 0.00044 0.00000 0.01452 0.01501 1.44647 A16 2.08833 0.00156 0.00000 0.01973 0.01968 2.10801 A17 2.15242 -0.00041 0.00000 0.00768 0.00721 2.15963 A18 1.40668 -0.00001 0.00000 -0.00625 -0.00603 1.40065 A19 1.98096 0.00410 0.00000 0.00856 0.00849 1.98945 A20 1.88794 -0.00017 0.00000 0.00451 0.00479 1.89274 A21 1.94871 -0.00324 0.00000 -0.02489 -0.02515 1.92355 A22 1.86152 -0.00157 0.00000 0.00004 -0.00021 1.86131 A23 1.92866 -0.00041 0.00000 -0.00004 0.00015 1.92881 A24 1.84852 0.00118 0.00000 0.01370 0.01372 1.86224 A25 1.80408 0.00330 0.00000 -0.00492 -0.00531 1.79877 A26 2.09084 0.00292 0.00000 0.02679 0.02676 2.11760 A27 2.07647 -0.00447 0.00000 -0.01576 -0.01587 2.06060 A28 2.09793 0.00171 0.00000 -0.00625 -0.00640 2.09153 A29 2.06293 -0.00183 0.00000 -0.00493 -0.00496 2.05796 A30 2.09832 0.00178 0.00000 0.02016 0.02014 2.11846 A31 2.10895 0.00009 0.00000 -0.01372 -0.01370 2.09525 A32 1.87211 0.00131 0.00000 -0.00109 -0.00261 1.86950 A33 2.20541 -0.00218 0.00000 0.00832 0.00553 2.21094 A34 2.15533 0.00042 0.00000 -0.04422 -0.04689 2.10844 A35 1.86946 -0.00060 0.00000 -0.00722 -0.00661 1.86285 A36 2.13724 0.00177 0.00000 0.03024 0.03057 2.16781 A37 2.15120 -0.00043 0.00000 -0.03300 -0.03418 2.11703 A38 2.35700 -0.00064 0.00000 -0.00647 -0.00649 2.35052 A39 1.89588 0.00086 0.00000 0.00800 0.00796 1.90384 A40 2.03021 -0.00022 0.00000 -0.00137 -0.00138 2.02883 A41 2.35946 0.00047 0.00000 -0.00401 -0.00444 2.35503 A42 1.89899 -0.00085 0.00000 0.00248 0.00327 1.90226 A43 2.02468 0.00039 0.00000 0.00143 0.00103 2.02571 A44 1.17878 0.00684 0.00000 -0.03358 -0.03349 1.14529 A45 0.98928 -0.00343 0.00000 -0.01207 -0.01202 0.97726 A46 1.10238 0.00656 0.00000 0.00430 0.00432 1.10669 A47 1.85367 0.00142 0.00000 -0.02470 -0.02467 1.82900 A48 1.88758 -0.00067 0.00000 -0.00107 -0.00133 1.88625 D1 -0.47390 -0.00181 0.00000 -0.04357 -0.04371 -0.51762 D2 3.03662 -0.00182 0.00000 -0.00351 -0.00359 3.03303 D3 1.69674 -0.00212 0.00000 -0.02088 -0.02112 1.67562 D4 1.61191 0.00030 0.00000 -0.02095 -0.02090 1.59101 D5 -1.16074 0.00028 0.00000 0.01911 0.01922 -1.14153 D6 -2.50063 -0.00002 0.00000 0.00174 0.00169 -2.49894 D7 -2.67197 -0.00023 0.00000 -0.01659 -0.01634 -2.68830 D8 0.83856 -0.00024 0.00000 0.02347 0.02378 0.86234 D9 -0.50132 -0.00054 0.00000 0.00609 0.00625 -0.49507 D10 -0.09901 0.00039 0.00000 0.03115 0.03149 -0.06752 D11 1.96301 0.00080 0.00000 0.03940 0.03969 2.00270 D12 -2.29293 0.00032 0.00000 0.04478 0.04504 -2.24789 D13 -2.18380 -0.00050 0.00000 0.01547 0.01552 -2.16827 D14 -0.12178 -0.00010 0.00000 0.02371 0.02372 -0.09806 D15 1.90546 -0.00058 0.00000 0.02909 0.02908 1.93454 D16 2.05489 0.00077 0.00000 0.02573 0.02595 2.08084 D17 -2.16628 0.00118 0.00000 0.03398 0.03415 -2.13213 D18 -0.13903 0.00070 0.00000 0.03936 0.03950 -0.09953 D19 0.59178 0.00165 0.00000 -0.01931 -0.01923 0.57255 D20 -1.60187 -0.00144 0.00000 -0.01813 -0.01780 -1.61967 D21 2.61464 -0.00024 0.00000 -0.01546 -0.01526 2.59938 D22 -2.76604 -0.00023 0.00000 0.04555 0.04552 -2.72052 D23 0.57747 -0.00134 0.00000 0.01973 0.01947 0.59694 D24 -0.00891 -0.00015 0.00000 0.00808 0.00841 -0.00050 D25 -2.94859 -0.00125 0.00000 -0.01774 -0.01764 -2.96623 D26 1.77613 0.00096 0.00000 0.01585 0.01607 1.79220 D27 -1.16355 -0.00014 0.00000 -0.00997 -0.00998 -1.17353 D28 0.30093 -0.00018 0.00000 -0.01128 -0.01118 0.28975 D29 -2.05503 0.00194 0.00000 0.02331 0.02324 -2.03180 D30 2.41154 -0.00182 0.00000 -0.00546 -0.00534 2.40620 D31 0.05558 0.00031 0.00000 0.02913 0.02908 0.08466 D32 -1.75405 -0.00094 0.00000 -0.01276 -0.01267 -1.76672 D33 2.17317 0.00118 0.00000 0.02183 0.02175 2.19492 D34 0.61652 0.00056 0.00000 -0.00795 -0.00775 0.60877 D35 -1.46071 -0.00058 0.00000 -0.01854 -0.01857 -1.47928 D36 2.82107 -0.00091 0.00000 -0.03470 -0.03473 2.78634 D37 -2.85538 0.00073 0.00000 -0.03231 -0.03187 -2.88725 D38 1.35057 -0.00041 0.00000 -0.04291 -0.04269 1.30789 D39 -0.65083 -0.00074 0.00000 -0.05906 -0.05885 -0.70968 D40 -1.54765 0.00106 0.00000 -0.02452 -0.02402 -1.57167 D41 2.65831 -0.00008 0.00000 -0.03512 -0.03484 2.62347 D42 0.65690 -0.00041 0.00000 -0.05127 -0.05100 0.60590 D43 -0.56994 0.00076 0.00000 -0.00612 -0.00620 -0.57614 D44 2.74270 0.00052 0.00000 -0.01457 -0.01478 2.72792 D45 2.90837 0.00096 0.00000 0.02693 0.02739 2.93576 D46 -0.06217 0.00072 0.00000 0.01848 0.01881 -0.04336 D47 1.18771 0.00008 0.00000 0.01551 0.01575 1.20346 D48 -1.78283 -0.00016 0.00000 0.00707 0.00717 -1.77566 D49 2.04862 -0.00271 0.00000 -0.03786 -0.03694 2.01169 D50 -0.05669 -0.00135 0.00000 -0.04322 -0.04262 -0.09931 D51 -2.14104 -0.00315 0.00000 -0.06435 -0.06385 -2.20489 D52 -0.40678 -0.00106 0.00000 0.01159 0.01163 -0.39515 D53 0.31033 0.00405 0.00000 0.03737 0.03719 0.34751 D54 -0.03748 0.00078 0.00000 0.00425 0.00431 -0.03317 D55 2.93198 0.00120 0.00000 0.01622 0.01622 2.94819 D56 -2.97631 -0.00046 0.00000 -0.02558 -0.02530 -3.00161 D57 -0.00686 -0.00005 0.00000 -0.01362 -0.01339 -0.02025 D58 0.03442 -0.00107 0.00000 -0.02282 -0.02285 0.01157 D59 2.67222 0.00004 0.00000 -0.05307 -0.05407 2.61816 D60 -2.77811 0.00012 0.00000 0.10310 0.10493 -2.67318 D61 -0.14031 0.00122 0.00000 0.07285 0.07371 -0.06659 D62 3.11742 0.00080 0.00000 0.03847 0.03765 -3.12811 D63 -0.03711 0.00099 0.00000 0.02801 0.02793 -0.00917 D64 -0.34152 -0.00096 0.00000 -0.07102 -0.06953 -0.41105 D65 2.78714 -0.00077 0.00000 -0.08148 -0.07924 2.70789 D66 -1.84745 0.00266 0.00000 -0.04879 -0.04863 -1.89608 D67 1.67319 0.00400 0.00000 0.08656 0.08536 1.75856 D68 3.13615 0.00028 0.00000 -0.00442 -0.00424 3.13191 D69 -0.02075 0.00079 0.00000 0.01004 0.01036 -0.01039 D70 0.50335 -0.00163 0.00000 0.00339 0.00303 0.50638 D71 -2.65355 -0.00112 0.00000 0.01786 0.01763 -2.63592 D72 1.97110 -0.00336 0.00000 -0.01352 -0.01365 1.95744 D73 1.30810 -0.00359 0.00000 -0.02872 -0.02824 1.27987 D74 -1.75493 -0.00197 0.00000 -0.03698 -0.03743 -1.79236 D75 -2.41792 -0.00219 0.00000 -0.05217 -0.05201 -2.46994 D76 -0.00255 -0.00017 0.00000 0.00759 0.00720 0.00465 D77 3.12698 0.00022 0.00000 0.01893 0.01870 -3.13750 D78 0.02396 -0.00054 0.00000 -0.02166 -0.02135 0.00261 D79 -3.12778 -0.00039 0.00000 -0.02991 -0.02905 3.12635 Item Value Threshold Converged? Maximum Force 0.023724 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 0.134275 0.001800 NO RMS Displacement 0.032372 0.001200 NO Predicted change in Energy=-2.531839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498759 0.620593 0.299923 2 6 0 0.354982 -0.001552 -0.413715 3 6 0 0.158600 2.700508 -0.209095 4 6 0 1.362623 2.127024 0.458385 5 1 0 1.571107 0.151533 1.320822 6 1 0 2.445915 0.353152 -0.231443 7 1 0 1.266163 2.362892 1.556493 8 1 0 2.292635 2.639898 0.099214 9 6 0 -0.923521 0.563122 -0.332267 10 1 0 -1.827382 -0.041528 -0.497474 11 6 0 -1.024111 1.961911 -0.247594 12 1 0 -2.001694 2.451894 -0.365363 13 1 0 0.144404 3.795451 -0.337077 14 1 0 0.455227 -1.074829 -0.647976 15 6 0 0.828382 2.218343 -2.235117 16 6 0 0.906784 0.808853 -2.307908 17 6 0 -0.232261 0.358896 -3.158242 18 6 0 -0.362395 2.631546 -3.023298 19 1 0 1.658875 2.911573 -2.069295 20 1 0 1.841191 0.241760 -2.263097 21 8 0 -0.633372 -0.724356 -3.552332 22 8 0 -0.883384 3.699600 -3.302321 23 8 0 -0.974361 1.483304 -3.566012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484779 0.000000 3 C 2.526098 2.716903 0.000000 4 C 1.520848 2.511321 1.491336 0.000000 5 H 1.125827 2.123915 3.291367 2.165601 0.000000 6 H 1.118471 2.128624 3.277558 2.189978 1.793172 7 H 2.160712 3.209761 2.111393 1.127289 2.244691 8 H 2.179017 3.315849 2.157043 1.121145 2.864417 9 C 2.504079 1.400022 2.398870 2.880516 3.020808 10 H 3.483886 2.184336 3.397948 3.973967 3.859171 11 C 2.909258 2.405136 1.394924 2.494427 3.531650 12 H 4.006176 3.402302 2.180161 3.478898 4.571629 13 H 3.509953 3.803610 1.102488 2.213700 4.249970 14 H 2.204978 1.103110 3.812319 3.507031 2.573970 15 C 3.070608 2.910248 2.187660 2.747490 4.179479 16 C 2.680794 2.132888 2.922868 3.098022 3.747142 17 C 3.876057 2.829701 3.785947 4.330118 4.832924 18 C 4.307159 3.775944 2.862854 3.918207 5.362860 19 H 3.299609 3.595467 2.399108 2.663165 4.372461 20 H 2.613397 2.385002 3.618767 3.345102 3.595214 21 O 4.603775 3.369007 4.851201 5.310387 5.419829 22 O 5.303871 4.855525 3.413497 4.654079 6.323508 23 O 4.669694 3.729467 3.746208 4.698046 5.668700 6 7 8 9 10 6 H 0.000000 7 H 2.937275 0.000000 8 H 2.315606 1.803896 0.000000 9 C 3.377477 3.406068 3.852640 0.000000 10 H 4.299722 4.423803 4.951830 1.099936 0.000000 11 C 3.824845 2.942936 3.403049 1.404955 2.172891 12 H 4.919744 3.792142 4.323476 2.175089 2.502997 13 H 4.142165 2.626058 2.478013 3.404179 4.316952 14 H 2.485049 4.163560 4.211123 2.164140 2.510112 15 C 3.179631 3.819536 2.787624 3.070791 3.896088 16 C 2.624556 4.180644 3.326792 2.704359 3.387696 17 C 3.967217 5.337603 4.710530 2.916451 3.128009 18 C 4.568603 4.868148 4.098699 3.440187 3.958699 19 H 3.246944 3.688037 2.275498 3.898879 4.831709 20 H 2.122667 4.406714 3.396377 3.387479 4.081189 21 O 4.655248 6.264138 5.763116 3.480030 3.350235 22 O 5.631450 5.478633 4.772893 4.319760 4.770151 23 O 4.908653 5.659830 5.044289 3.362502 3.531102 11 12 13 14 15 11 C 0.000000 12 H 1.099829 0.000000 13 H 2.176075 2.532130 0.000000 14 H 3.401549 4.307448 4.890082 0.000000 15 C 2.729053 3.399979 2.560791 3.674676 0.000000 16 C 3.050048 3.864236 3.658574 2.550987 1.413544 17 C 3.415927 3.913019 4.462147 2.971471 2.331237 18 C 2.931008 3.127970 2.971078 4.477485 1.486579 19 H 3.379181 4.063799 2.464841 4.400036 1.094433 20 H 3.902707 4.822225 4.383760 2.502583 2.221135 21 O 4.276681 4.702940 5.601022 3.121404 3.539951 22 O 3.517204 3.381289 3.139778 5.624287 2.502637 23 O 3.353123 3.498247 4.125976 4.135541 2.358271 16 17 18 19 20 16 C 0.000000 17 C 1.490957 0.000000 18 C 2.333411 2.280369 0.000000 19 H 2.245887 3.358327 2.252569 0.000000 20 H 1.093946 2.261461 3.338378 2.683039 0.000000 21 O 2.504277 1.220504 3.408134 4.546842 2.952790 22 O 3.542595 3.406615 1.220666 2.933329 4.523268 23 O 2.361444 1.407580 1.409787 3.348738 3.341609 21 22 23 21 O 0.000000 22 O 4.438063 0.000000 23 O 2.233880 2.233781 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 -2.375896 0.748603 -0.568227 2 6 0 -1.310615 1.350131 0.273148 3 6 0 -1.314343 -1.366440 0.315441 4 6 0 -2.409022 -0.770504 -0.503474 5 1 0 -3.367404 1.150312 -0.217471 6 1 0 -2.251660 1.106555 -1.620564 7 1 0 -3.379300 -1.086003 -0.024099 8 1 0 -2.405438 -1.202466 -1.538057 9 6 0 -0.881426 0.707502 1.440574 10 1 0 -0.413318 1.268188 2.262989 11 6 0 -0.864088 -0.697286 1.453561 12 1 0 -0.366870 -1.234352 2.274510 13 1 0 -1.145267 -2.449049 0.193575 14 1 0 -1.175912 2.440914 0.178804 15 6 0 0.288774 -0.708817 -1.020001 16 6 0 0.268347 0.704522 -1.007195 17 6 0 1.465485 1.144165 -0.234842 18 6 0 1.483552 -1.136107 -0.245507 19 1 0 -0.148626 -1.362052 -1.781414 20 1 0 -0.148283 1.320843 -1.809245 21 8 0 1.936410 2.226505 0.075643 22 8 0 1.982063 -2.211231 0.047104 23 8 0 2.168710 0.008788 0.209765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549125 0.8522868 0.6482107 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1017293478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000836 0.005238 -0.001913 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.507234068889E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.000106508 0.000246876 0.003021510 2 6 -0.011136064 -0.000177866 -0.001567174 3 6 -0.000875369 -0.002868800 -0.003879113 4 6 -0.000807358 0.001693404 0.001757885 5 1 -0.000457897 -0.000179458 0.000496945 6 1 0.004062595 0.001549838 -0.000032085 7 1 0.000859588 0.000756131 0.000044912 8 1 -0.000007095 0.000017807 -0.000646876 9 6 0.004673275 0.008583555 -0.000292340 10 1 0.000811031 -0.000740233 -0.000165440 11 6 0.004412030 -0.007769403 -0.000086206 12 1 0.000387247 0.000525743 0.000162060 13 1 -0.001065825 -0.000608248 0.001111995 14 1 0.000198698 0.000113927 -0.000704446 15 6 -0.001421872 -0.002298985 0.004459791 16 6 0.001214448 0.005379097 -0.002265746 17 6 0.000525493 -0.000468022 0.001214785 18 6 0.000977521 -0.000194123 -0.000739523 19 1 -0.000807541 -0.001609451 -0.001067484 20 1 -0.001071702 -0.001958258 -0.001225018 21 8 0.000247780 -0.000042336 -0.000300223 22 8 -0.000118482 0.000044065 0.000436952 23 8 -0.000493993 0.000004741 0.000264839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136064 RMS 0.002541512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008588877 RMS 0.001230391 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 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 --- -0.16106 -0.00240 0.00339 0.00581 0.01021 Eigenvalues --- 0.01179 0.01300 0.01652 0.01963 0.02221 Eigenvalues --- 0.02380 0.02544 0.02832 0.03283 0.03660 Eigenvalues --- 0.03709 0.03931 0.04301 0.04407 0.04609 Eigenvalues --- 0.04817 0.04931 0.05455 0.05907 0.06096 Eigenvalues --- 0.06209 0.06688 0.07320 0.07455 0.08228 Eigenvalues --- 0.08672 0.09107 0.09606 0.12351 0.12754 Eigenvalues --- 0.13206 0.16741 0.16865 0.22325 0.26650 Eigenvalues --- 0.27866 0.28673 0.30239 0.31585 0.31698 Eigenvalues --- 0.31948 0.32046 0.32471 0.32925 0.33812 Eigenvalues --- 0.35115 0.36099 0.37671 0.39044 0.40220 Eigenvalues --- 0.40434 0.43464 0.46307 0.49386 0.55700 Eigenvalues --- 0.71614 1.19058 1.20257 Eigenvectors required to have negative eigenvalues: A44 R7 A46 D66 R11 1 0.32382 0.31147 0.28682 0.25618 0.25463 R16 D72 A47 D60 D73 1 0.24119 -0.19853 0.19210 -0.18929 -0.18498 RFO step: Lambda0=4.363359612D-05 Lambda=-4.87636554D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.05886006 RMS(Int)= 0.00568828 Iteration 2 RMS(Cart)= 0.00542455 RMS(Int)= 0.00227942 Iteration 3 RMS(Cart)= 0.00006381 RMS(Int)= 0.00227900 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00227900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80583 0.00377 0.00000 0.02037 0.02023 2.82605 R2 2.87399 -0.00012 0.00000 0.00902 0.00965 2.88363 R3 2.12751 0.00050 0.00000 0.00020 0.00020 2.12770 R4 2.11360 0.00318 0.00000 0.00436 0.00466 2.11827 R5 2.64566 -0.00627 0.00000 -0.06874 -0.06953 2.57613 R6 2.08458 0.00006 0.00000 -0.00227 -0.00227 2.08230 R7 4.50700 0.00034 0.00000 -0.06463 -0.06661 4.44039 R8 2.81822 -0.00107 0.00000 -0.01068 -0.00951 2.80871 R9 2.63602 -0.00388 0.00000 -0.02253 -0.02251 2.61352 R10 2.08340 -0.00072 0.00000 -0.00225 -0.00225 2.08115 R11 4.53366 -0.00211 0.00000 0.05012 0.05225 4.58590 R12 2.13027 0.00013 0.00000 -0.00519 -0.00519 2.12507 R13 2.11866 0.00021 0.00000 0.00791 0.00791 2.12657 R14 4.01126 0.00179 0.00000 0.10444 0.10381 4.11507 R15 2.07858 -0.00023 0.00000 0.00507 0.00507 2.08365 R16 2.65498 -0.00859 0.00000 -0.04420 -0.04500 2.60998 R17 2.07837 -0.00013 0.00000 0.00614 0.00614 2.08452 R18 2.67121 -0.00328 0.00000 -0.01956 -0.01802 2.65319 R19 2.80923 -0.00040 0.00000 0.01646 0.01705 2.82627 R20 2.06818 -0.00099 0.00000 0.00014 -0.00005 2.06812 R21 2.81750 -0.00072 0.00000 -0.00517 -0.00510 2.81240 R22 2.06726 -0.00044 0.00000 0.00468 0.00473 2.07198 R23 2.30642 0.00005 0.00000 0.00043 0.00043 2.30685 R24 2.65994 -0.00011 0.00000 0.00177 0.00052 2.66046 R25 2.30672 -0.00001 0.00000 -0.00038 -0.00038 2.30634 R26 2.66411 -0.00020 0.00000 -0.00585 -0.00658 2.65754 A1 1.97813 -0.00111 0.00000 0.01845 0.01702 1.99516 A2 1.88680 0.00047 0.00000 -0.01500 -0.01596 1.87083 A3 1.90055 0.00042 0.00000 0.03545 0.03741 1.93796 A4 1.90070 0.00006 0.00000 0.01358 0.01588 1.91658 A5 1.94137 0.00011 0.00000 -0.06337 -0.06480 1.87657 A6 1.85122 0.00014 0.00000 0.01151 0.01137 1.86259 A7 2.10193 -0.00016 0.00000 -0.00967 -0.00949 2.09244 A8 2.02612 -0.00005 0.00000 -0.00377 -0.00343 2.02269 A9 1.42014 -0.00010 0.00000 0.01821 0.01679 1.43693 A10 2.08033 0.00037 0.00000 0.02566 0.02478 2.10510 A11 2.18099 0.00004 0.00000 -0.01261 -0.01232 2.16867 A12 1.44845 -0.00035 0.00000 -0.03724 -0.03598 1.41247 A13 2.08663 0.00086 0.00000 0.01455 0.01409 2.10072 A14 2.03115 -0.00052 0.00000 0.00050 0.00093 2.03208 A15 1.44647 0.00059 0.00000 0.01221 0.01371 1.46018 A16 2.10801 -0.00052 0.00000 -0.02612 -0.02649 2.08152 A17 2.15963 -0.00073 0.00000 -0.03485 -0.03647 2.12316 A18 1.40065 0.00041 0.00000 0.05404 0.05477 1.45542 A19 1.98945 -0.00214 0.00000 -0.02470 -0.02741 1.96204 A20 1.89274 0.00057 0.00000 0.04250 0.04407 1.93680 A21 1.92355 0.00096 0.00000 -0.02931 -0.02997 1.89359 A22 1.86131 0.00073 0.00000 0.03260 0.03333 1.89463 A23 1.92881 0.00044 0.00000 -0.00439 -0.00501 1.92379 A24 1.86224 -0.00048 0.00000 -0.01259 -0.01244 1.84980 A25 1.79877 -0.00114 0.00000 -0.05752 -0.05893 1.73984 A26 2.11760 -0.00163 0.00000 -0.02263 -0.02270 2.09490 A27 2.06060 0.00104 0.00000 0.01048 0.00928 2.06987 A28 2.09153 0.00057 0.00000 0.02108 0.02087 2.11240 A29 2.05796 0.00150 0.00000 0.02269 0.02274 2.08070 A30 2.11846 -0.00139 0.00000 -0.05318 -0.05341 2.06505 A31 2.09525 -0.00016 0.00000 0.03188 0.03196 2.12720 A32 1.86950 0.00028 0.00000 -0.00894 -0.01169 1.85782 A33 2.21094 -0.00005 0.00000 -0.01815 -0.03074 2.18020 A34 2.10844 -0.00065 0.00000 -0.06032 -0.06468 2.04375 A35 1.86285 0.00050 0.00000 0.00964 0.01015 1.87300 A36 2.16781 0.00081 0.00000 0.10808 0.10278 2.27059 A37 2.11703 -0.00100 0.00000 -0.03674 -0.04445 2.07258 A38 2.35052 -0.00008 0.00000 -0.00071 -0.00089 2.34962 A39 1.90384 0.00001 0.00000 0.00153 0.00161 1.90545 A40 2.02883 0.00006 0.00000 -0.00080 -0.00107 2.02775 A41 2.35503 -0.00020 0.00000 -0.01057 -0.01106 2.34396 A42 1.90226 0.00003 0.00000 0.00573 0.00672 1.90898 A43 2.02571 0.00018 0.00000 0.00486 0.00439 2.03010 A44 1.14529 -0.00156 0.00000 -0.07781 -0.07935 1.06594 A45 0.97726 0.00145 0.00000 0.01827 0.01837 0.99564 A46 1.10669 -0.00190 0.00000 0.06472 0.06069 1.16739 A47 1.82900 -0.00064 0.00000 0.03445 0.02738 1.85638 A48 1.88625 -0.00082 0.00000 -0.00751 -0.00853 1.87772 D1 -0.51762 0.00039 0.00000 -0.03715 -0.03844 -0.55606 D2 3.03303 -0.00010 0.00000 -0.07504 -0.07624 2.95679 D3 1.67562 0.00034 0.00000 -0.04316 -0.04498 1.63063 D4 1.59101 0.00008 0.00000 -0.01870 -0.01874 1.57227 D5 -1.14153 -0.00040 0.00000 -0.05659 -0.05654 -1.19807 D6 -2.49894 0.00004 0.00000 -0.02471 -0.02529 -2.52422 D7 -2.68830 0.00072 0.00000 0.00531 0.00557 -2.68273 D8 0.86234 0.00023 0.00000 -0.03259 -0.03222 0.83012 D9 -0.49507 0.00067 0.00000 -0.00071 -0.00097 -0.49604 D10 -0.06752 0.00013 0.00000 0.09619 0.09589 0.02837 D11 2.00270 0.00012 0.00000 0.15113 0.15123 2.15393 D12 -2.24789 0.00040 0.00000 0.14424 0.14413 -2.10376 D13 -2.16827 0.00021 0.00000 0.09371 0.09358 -2.07470 D14 -0.09806 0.00020 0.00000 0.14866 0.14892 0.05086 D15 1.93454 0.00048 0.00000 0.14176 0.14182 2.07636 D16 2.08084 -0.00006 0.00000 0.10803 0.10752 2.18837 D17 -2.13213 -0.00008 0.00000 0.16298 0.16287 -1.96926 D18 -0.09953 0.00021 0.00000 0.15608 0.15576 0.05624 D19 0.57255 -0.00122 0.00000 -0.03200 -0.02999 0.54256 D20 -1.61967 -0.00017 0.00000 -0.03695 -0.03222 -1.65189 D21 2.59938 -0.00039 0.00000 -0.02613 -0.02355 2.57583 D22 -2.72052 -0.00016 0.00000 0.01518 0.01474 -2.70578 D23 0.59694 -0.00006 0.00000 -0.04492 -0.04476 0.55218 D24 -0.00050 0.00024 0.00000 0.04713 0.04735 0.04685 D25 -2.96623 0.00034 0.00000 -0.01297 -0.01214 -2.97837 D26 1.79220 0.00009 0.00000 0.00658 0.00778 1.79998 D27 -1.17353 0.00019 0.00000 -0.05351 -0.05172 -1.22524 D28 0.28975 -0.00039 0.00000 -0.01405 -0.01375 0.27600 D29 -2.03180 0.00001 0.00000 0.03846 0.04025 -1.99155 D30 2.40620 -0.00065 0.00000 -0.01599 -0.01652 2.38969 D31 0.08466 -0.00026 0.00000 0.03652 0.03748 0.12214 D32 -1.76672 -0.00044 0.00000 -0.01497 -0.01475 -1.78147 D33 2.19492 -0.00004 0.00000 0.03754 0.03924 2.23417 D34 0.60877 -0.00035 0.00000 -0.09313 -0.09221 0.51656 D35 -1.47928 -0.00028 0.00000 -0.15360 -0.15353 -1.63281 D36 2.78634 -0.00035 0.00000 -0.15465 -0.15486 2.63149 D37 -2.88725 -0.00099 0.00000 -0.13155 -0.13067 -3.01793 D38 1.30789 -0.00092 0.00000 -0.19202 -0.19200 1.11589 D39 -0.70968 -0.00099 0.00000 -0.19306 -0.19332 -0.90300 D40 -1.57167 -0.00005 0.00000 -0.06311 -0.06108 -1.63275 D41 2.62347 0.00001 0.00000 -0.12358 -0.12241 2.50106 D42 0.60590 -0.00006 0.00000 -0.12463 -0.12373 0.48217 D43 -0.57614 -0.00114 0.00000 -0.00225 -0.00222 -0.57836 D44 2.72792 -0.00081 0.00000 -0.01522 -0.01441 2.71352 D45 2.93576 -0.00050 0.00000 0.03192 0.03136 2.96712 D46 -0.04336 -0.00016 0.00000 0.01894 0.01917 -0.02418 D47 1.20346 -0.00015 0.00000 0.00142 0.00136 1.20482 D48 -1.77566 0.00019 0.00000 -0.01155 -0.01083 -1.78649 D49 2.01169 0.00152 0.00000 -0.03400 -0.03678 1.97491 D50 -0.09931 0.00023 0.00000 -0.05159 -0.05396 -0.15327 D51 -2.20489 0.00072 0.00000 -0.04938 -0.05043 -2.25531 D52 -0.39515 0.00072 0.00000 0.02190 0.02096 -0.37420 D53 0.34751 0.00003 0.00000 0.10497 0.10417 0.45168 D54 -0.03317 0.00006 0.00000 0.05313 0.05464 0.02147 D55 2.94819 -0.00040 0.00000 0.05770 0.05902 3.00722 D56 -3.00161 0.00039 0.00000 -0.00150 -0.00093 -3.00254 D57 -0.02025 -0.00007 0.00000 0.00307 0.00346 -0.01679 D58 0.01157 -0.00029 0.00000 -0.03812 -0.03826 -0.02669 D59 2.61816 -0.00009 0.00000 0.08956 0.09681 2.71497 D60 -2.67318 0.00082 0.00000 0.17598 0.17259 -2.50059 D61 -0.06659 0.00102 0.00000 0.30366 0.30766 0.24107 D62 -3.12811 0.00006 0.00000 0.06054 0.05888 -3.06923 D63 -0.00917 0.00036 0.00000 0.06159 0.06214 0.05297 D64 -0.41105 -0.00080 0.00000 -0.12621 -0.12349 -0.53454 D65 2.70789 -0.00049 0.00000 -0.12516 -0.12023 2.58766 D66 -1.89608 -0.00168 0.00000 -0.14911 -0.14237 -2.03844 D67 1.75856 -0.00068 0.00000 0.07757 0.07486 1.83342 D68 3.13191 0.00014 0.00000 -0.02601 -0.02861 3.10330 D69 -0.01039 0.00012 0.00000 0.00271 0.00288 -0.00751 D70 0.50638 -0.00070 0.00000 -0.20259 -0.19804 0.30834 D71 -2.63592 -0.00073 0.00000 -0.17387 -0.16655 -2.80247 D72 1.95744 0.00073 0.00000 -0.10700 -0.11130 1.84615 D73 1.27987 -0.00022 0.00000 -0.16366 -0.16888 1.11099 D74 -1.79236 0.00149 0.00000 0.06057 0.05907 -1.73329 D75 -2.46994 0.00054 0.00000 0.00392 0.00150 -2.46844 D76 0.00465 0.00011 0.00000 0.03582 0.03608 0.04073 D77 -3.13750 0.00009 0.00000 0.05860 0.06106 -3.07645 D78 0.00261 -0.00029 0.00000 -0.05973 -0.06018 -0.05757 D79 3.12635 -0.00006 0.00000 -0.05913 -0.05781 3.06854 Item Value Threshold Converged? Maximum Force 0.008589 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.272758 0.001800 NO RMS Displacement 0.059839 0.001200 NO Predicted change in Energy=-4.246498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457003 0.612427 0.335634 2 6 0 0.320089 -0.003661 -0.415588 3 6 0 0.168077 2.691875 -0.195380 4 6 0 1.387822 2.132948 0.444095 5 1 0 1.461778 0.156239 1.364999 6 1 0 2.439574 0.352203 -0.136954 7 1 0 1.410500 2.461176 1.519429 8 1 0 2.310431 2.567130 -0.031981 9 6 0 -0.913702 0.574699 -0.374975 10 1 0 -1.815120 -0.035256 -0.551523 11 6 0 -0.996364 1.947654 -0.249610 12 1 0 -1.956493 2.483800 -0.336117 13 1 0 0.109048 3.789526 -0.262701 14 1 0 0.431658 -1.070619 -0.667288 15 6 0 0.787463 2.219423 -2.172967 16 6 0 0.927961 0.830468 -2.322289 17 6 0 -0.188943 0.362770 -3.187563 18 6 0 -0.405113 2.614040 -2.984667 19 1 0 1.617156 2.931626 -2.127176 20 1 0 1.815363 0.195110 -2.217247 21 8 0 -0.519467 -0.716508 -3.652433 22 8 0 -0.933436 3.678876 -3.261302 23 8 0 -0.992117 1.463642 -3.541185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495484 0.000000 3 C 2.503479 2.708784 0.000000 4 C 1.525954 2.538544 1.486305 0.000000 5 H 1.125932 2.121205 3.246211 2.181952 0.000000 6 H 1.120938 2.167139 3.261468 2.148221 1.802873 7 H 2.195770 3.317937 2.130119 1.124541 2.310673 8 H 2.164335 3.273772 2.152194 1.125331 2.912758 9 C 2.475203 1.363228 2.384310 2.897590 2.974142 10 H 3.451569 2.139765 3.390745 3.993895 3.801024 11 C 2.853830 2.359709 1.383014 2.489960 3.443630 12 H 3.950347 3.372922 2.139369 3.451995 4.471678 13 H 3.502706 3.802129 1.101297 2.208863 4.204767 14 H 2.211296 1.101907 3.801122 3.523104 2.587763 15 C 3.053490 2.872094 2.125488 2.686433 4.150738 16 C 2.718820 2.168130 2.926773 3.092055 3.786243 17 C 3.896714 2.842047 3.808589 4.336894 4.846994 18 C 4.300968 3.738776 2.848636 3.899034 5.333447 19 H 3.386704 3.637008 2.426756 2.702205 4.463429 20 H 2.611471 2.349752 3.610448 3.319751 3.599864 21 O 4.645124 3.419089 4.903163 5.342161 5.464580 22 O 5.296722 4.819803 3.404025 4.637682 6.288774 23 O 4.663956 3.693809 3.748202 4.689833 5.639286 6 7 8 9 10 6 H 0.000000 7 H 2.872345 0.000000 8 H 2.221171 1.796657 0.000000 9 C 3.369068 3.542524 3.805583 0.000000 10 H 4.292367 4.574455 4.905355 1.102619 0.000000 11 C 3.789963 3.030874 3.371350 1.381142 2.166435 12 H 4.889660 3.844503 4.278560 2.175681 2.532198 13 H 4.154799 2.575710 2.528551 3.375461 4.291247 14 H 2.517419 4.267720 4.143262 2.145347 2.476569 15 C 3.218902 3.752387 2.650311 2.971844 3.806060 16 C 2.699888 4.201291 3.189471 2.692429 3.377807 17 C 4.026838 5.396044 4.589528 2.912188 3.122753 18 C 4.617100 4.858672 4.011824 3.350830 3.863557 19 H 3.360176 3.682630 2.236812 3.876926 4.802665 20 H 2.177599 4.388818 3.262968 3.314492 4.001015 21 O 4.717696 6.369506 5.647856 3.544625 3.429062 22 O 5.674989 5.461888 4.710325 4.238772 4.681351 23 O 4.959898 5.690119 4.943584 3.289568 3.444141 11 12 13 14 15 11 C 0.000000 12 H 1.103080 0.000000 13 H 2.148162 2.444743 0.000000 14 H 3.365066 4.294978 4.887615 0.000000 15 C 2.637271 3.312583 2.564096 3.635662 0.000000 16 C 3.040909 3.872785 3.697100 2.568944 1.404006 17 C 3.434436 3.969099 4.515116 2.965052 2.330221 18 C 2.876488 3.072224 3.009190 4.432509 1.495599 19 H 3.365107 4.022363 2.546890 4.422063 1.094404 20 H 3.853416 4.796212 4.433012 2.432917 2.270767 21 O 4.347918 4.827521 5.673593 3.152955 3.537877 22 O 3.474390 3.321379 3.176574 5.581227 2.505189 23 O 3.326974 3.499029 4.167824 4.087652 2.368571 16 17 18 19 20 16 C 0.000000 17 C 1.488259 0.000000 18 C 2.323136 2.270707 0.000000 19 H 2.219893 3.314428 2.219397 0.000000 20 H 1.096447 2.233129 3.372042 2.745163 0.000000 21 O 2.501493 1.220734 3.398755 4.494491 2.888294 22 O 3.529870 3.399451 1.220463 2.889662 4.558791 23 O 2.360788 1.407856 1.406307 3.310997 3.353198 21 22 23 21 O 0.000000 22 O 4.432128 0.000000 23 O 2.233569 2.233616 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 -2.370300 0.832126 -0.489336 2 6 0 -1.259593 1.368663 0.356200 3 6 0 -1.366939 -1.336222 0.258287 4 6 0 -2.422387 -0.691028 -0.565641 5 1 0 -3.334387 1.225974 -0.061386 6 1 0 -2.300865 1.220371 -1.538596 7 1 0 -3.424004 -1.076784 -0.230161 8 1 0 -2.316980 -0.998283 -1.643070 9 6 0 -0.829885 0.663344 1.440759 10 1 0 -0.340050 1.185102 2.279568 11 6 0 -0.894870 -0.715682 1.400570 12 1 0 -0.449549 -1.343175 2.190966 13 1 0 -1.265999 -2.428294 0.158062 14 1 0 -1.083490 2.454208 0.287067 15 6 0 0.231266 -0.688053 -0.984017 16 6 0 0.296744 0.714282 -1.004089 17 6 0 1.508105 1.112177 -0.236498 18 6 0 1.434001 -1.157308 -0.229004 19 1 0 -0.108996 -1.311244 -1.816828 20 1 0 -0.140234 1.431616 -1.708843 21 8 0 2.046251 2.176162 0.025277 22 8 0 1.903209 -2.253653 0.030613 23 8 0 2.151501 -0.044170 0.244089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688530 0.8557352 0.6487883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0758667947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.010939 -0.000680 0.014790 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.474403011148E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.002463256 0.001091962 0.003048844 2 6 0.035278691 -0.014416677 0.001391021 3 6 0.011041221 0.007727333 -0.002083201 4 6 0.003326431 -0.003417105 -0.001589252 5 1 -0.000237289 0.000894327 -0.000143399 6 1 0.000179831 -0.004022542 -0.000592236 7 1 -0.001217405 -0.002276006 0.000166869 8 1 -0.001059807 0.001526935 0.000878371 9 6 -0.032369922 -0.006900109 0.003277031 10 1 -0.001574812 0.001555163 -0.001448315 11 6 -0.017718338 0.016881945 0.002776949 12 1 -0.001758431 -0.003148282 -0.000854173 13 1 0.001290472 0.001643038 -0.000765578 14 1 0.000671576 -0.001167382 0.000010164 15 6 0.005057547 0.007945596 -0.012766007 16 6 -0.002638119 -0.011323748 0.004726526 17 6 -0.000424353 -0.001590393 -0.000539948 18 6 -0.002229208 0.001910527 0.002004490 19 1 0.000889509 0.000646803 0.005522527 20 1 0.001121551 0.006195187 -0.002740032 21 8 -0.000399659 -0.000428655 0.000619015 22 8 -0.000404437 0.000130192 0.000399820 23 8 0.000711696 0.000541889 -0.001299487 ------------------------------------------------------------------- Cartesian Forces: Max 0.035278691 RMS 0.007573855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036185458 RMS 0.003989467 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.16092 -0.00172 0.00522 0.00889 0.01035 Eigenvalues --- 0.01190 0.01422 0.01648 0.01961 0.02213 Eigenvalues --- 0.02409 0.02520 0.02896 0.03264 0.03644 Eigenvalues --- 0.03707 0.03918 0.04319 0.04416 0.04616 Eigenvalues --- 0.04804 0.04936 0.05422 0.05936 0.06137 Eigenvalues --- 0.06237 0.06548 0.07362 0.07461 0.08234 Eigenvalues --- 0.08762 0.09042 0.09490 0.12348 0.12819 Eigenvalues --- 0.13160 0.16730 0.16872 0.22398 0.26726 Eigenvalues --- 0.27926 0.28733 0.30284 0.31528 0.31707 Eigenvalues --- 0.31963 0.32053 0.32462 0.32957 0.33802 Eigenvalues --- 0.35016 0.36202 0.37680 0.39171 0.40257 Eigenvalues --- 0.40416 0.43981 0.46542 0.49352 0.56530 Eigenvalues --- 0.71748 1.19056 1.20261 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32103 0.30977 0.26738 0.25976 0.25791 R16 D72 D73 D60 D65 1 0.24308 -0.21015 -0.19792 -0.19273 0.18859 RFO step: Lambda0=1.717871404D-05 Lambda=-8.04146287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06422004 RMS(Int)= 0.00329095 Iteration 2 RMS(Cart)= 0.00411413 RMS(Int)= 0.00125359 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00125356 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82605 -0.00019 0.00000 -0.03826 -0.04034 2.78571 R2 2.88363 0.00146 0.00000 -0.00041 -0.00086 2.88278 R3 2.12770 -0.00049 0.00000 0.00016 0.00016 2.12786 R4 2.11827 0.00069 0.00000 0.00406 0.00546 2.12373 R5 2.57613 0.03619 0.00000 0.11246 0.11264 2.68877 R6 2.08230 0.00120 0.00000 -0.00009 -0.00009 2.08221 R7 4.44039 0.00131 0.00000 -0.05729 -0.05776 4.38263 R8 2.80871 0.00607 0.00000 0.02128 0.02161 2.83032 R9 2.61352 0.01783 0.00000 0.04736 0.04896 2.66248 R10 2.08115 0.00162 0.00000 0.00379 0.00379 2.08494 R11 4.58590 0.00287 0.00000 0.01221 0.01182 4.59773 R12 2.12507 -0.00053 0.00000 -0.00240 -0.00240 2.12268 R13 2.12657 -0.00065 0.00000 -0.00006 -0.00006 2.12651 R14 4.11507 0.00044 0.00000 0.08842 0.08955 4.20461 R15 2.08365 0.00066 0.00000 -0.00627 -0.00627 2.07738 R16 2.60998 0.01709 0.00000 0.03629 0.03821 2.64819 R17 2.08452 0.00007 0.00000 -0.00613 -0.00613 2.07839 R18 2.65319 0.00795 0.00000 0.00714 0.00588 2.65907 R19 2.82627 0.00073 0.00000 -0.00383 -0.00371 2.82256 R20 2.06812 -0.00038 0.00000 -0.01272 -0.01368 2.05444 R21 2.81240 0.00050 0.00000 0.00032 0.00035 2.81276 R22 2.07198 0.00040 0.00000 -0.02258 -0.02334 2.04864 R23 2.30685 0.00025 0.00000 -0.00015 -0.00015 2.30671 R24 2.66046 0.00220 0.00000 0.00409 0.00387 2.66433 R25 2.30634 0.00020 0.00000 -0.00005 -0.00005 2.30630 R26 2.65754 0.00193 0.00000 0.00555 0.00538 2.66291 A1 1.99516 0.00084 0.00000 -0.01921 -0.02223 1.97293 A2 1.87083 -0.00027 0.00000 -0.00757 -0.00566 1.86518 A3 1.93796 -0.00112 0.00000 0.00144 -0.00070 1.93726 A4 1.91658 0.00051 0.00000 -0.00408 -0.00550 1.91108 A5 1.87657 -0.00037 0.00000 0.02479 0.02957 1.90614 A6 1.86259 0.00041 0.00000 0.00583 0.00531 1.86790 A7 2.09244 0.00017 0.00000 -0.00407 -0.00419 2.08825 A8 2.02269 0.00019 0.00000 0.01071 0.00975 2.03244 A9 1.43693 0.00009 0.00000 0.00500 0.00304 1.43996 A10 2.10510 -0.00022 0.00000 -0.02325 -0.02302 2.08209 A11 2.16867 -0.00153 0.00000 0.01142 0.01203 2.18070 A12 1.41247 0.00119 0.00000 0.03191 0.03259 1.44506 A13 2.10072 0.00071 0.00000 0.00981 0.00940 2.11012 A14 2.03208 0.00001 0.00000 -0.02818 -0.02806 2.00402 A15 1.46018 -0.00295 0.00000 -0.01796 -0.01905 1.44113 A16 2.08152 -0.00089 0.00000 0.01661 0.01707 2.09859 A17 2.12316 0.00339 0.00000 0.02359 0.02475 2.14792 A18 1.45542 -0.00011 0.00000 -0.01250 -0.01356 1.44186 A19 1.96204 0.00659 0.00000 0.03027 0.02739 1.98942 A20 1.93680 -0.00192 0.00000 -0.02083 -0.02142 1.91539 A21 1.89359 -0.00199 0.00000 0.01215 0.01451 1.90809 A22 1.89463 -0.00168 0.00000 0.01382 0.01547 1.91010 A23 1.92379 -0.00267 0.00000 -0.03801 -0.03787 1.88592 A24 1.84980 0.00132 0.00000 0.00006 -0.00030 1.84950 A25 1.73984 0.00025 0.00000 -0.07714 -0.07972 1.66012 A26 2.09490 0.00433 0.00000 0.02375 0.02449 2.11939 A27 2.06987 -0.00441 0.00000 -0.00960 -0.01126 2.05862 A28 2.11240 -0.00002 0.00000 -0.01626 -0.01552 2.09688 A29 2.08070 -0.00443 0.00000 -0.02888 -0.02905 2.05165 A30 2.06505 0.00585 0.00000 0.06948 0.06950 2.13455 A31 2.12720 -0.00138 0.00000 -0.04120 -0.04106 2.08614 A32 1.85782 -0.00042 0.00000 0.00441 0.00372 1.86154 A33 2.18020 -0.00070 0.00000 0.01552 0.01400 2.19420 A34 2.04375 0.00335 0.00000 0.03556 0.03354 2.07730 A35 1.87300 -0.00002 0.00000 0.00083 0.00076 1.87375 A36 2.27059 -0.00333 0.00000 -0.02598 -0.02612 2.24447 A37 2.07258 0.00290 0.00000 0.03019 0.03041 2.10299 A38 2.34962 0.00036 0.00000 0.00138 0.00146 2.35108 A39 1.90545 -0.00106 0.00000 -0.00491 -0.00507 1.90038 A40 2.02775 0.00070 0.00000 0.00351 0.00360 2.03135 A41 2.34396 0.00039 0.00000 0.00469 0.00470 2.34866 A42 1.90898 -0.00080 0.00000 -0.00466 -0.00470 1.90427 A43 2.03010 0.00041 0.00000 0.00008 0.00009 2.03020 A44 1.06594 0.00228 0.00000 0.01226 0.01268 1.07862 A45 0.99564 -0.00055 0.00000 -0.00917 -0.01066 0.98498 A46 1.16739 0.00344 0.00000 0.01057 0.01194 1.17933 A47 1.85638 0.00244 0.00000 0.07563 0.07194 1.92832 A48 1.87772 0.00237 0.00000 0.00651 0.00599 1.88371 D1 -0.55606 -0.00067 0.00000 -0.12257 -0.12094 -0.67700 D2 2.95679 -0.00101 0.00000 -0.07074 -0.06954 2.88725 D3 1.63063 -0.00237 0.00000 -0.10705 -0.10595 1.52469 D4 1.57227 0.00033 0.00000 -0.14567 -0.14569 1.42658 D5 -1.19807 -0.00001 0.00000 -0.09384 -0.09429 -1.29236 D6 -2.52422 -0.00137 0.00000 -0.13015 -0.13070 -2.65492 D7 -2.68273 0.00007 0.00000 -0.14232 -0.14299 -2.82572 D8 0.83012 -0.00027 0.00000 -0.09048 -0.09159 0.73853 D9 -0.49604 -0.00163 0.00000 -0.12680 -0.12800 -0.62403 D10 0.02837 0.00003 0.00000 0.13685 0.13707 0.16544 D11 2.15393 0.00113 0.00000 0.16103 0.16077 2.31470 D12 -2.10376 0.00048 0.00000 0.15662 0.15679 -1.94697 D13 -2.07470 -0.00058 0.00000 0.16279 0.16291 -1.91178 D14 0.05086 0.00052 0.00000 0.18697 0.18661 0.23747 D15 2.07636 -0.00012 0.00000 0.18256 0.18263 2.25899 D16 2.18837 -0.00113 0.00000 0.14433 0.14294 2.33130 D17 -1.96926 -0.00002 0.00000 0.16851 0.16664 -1.80262 D18 0.05624 -0.00067 0.00000 0.16409 0.16266 0.21889 D19 0.54256 0.00197 0.00000 0.11300 0.10879 0.65135 D20 -1.65189 0.00191 0.00000 0.11890 0.11654 -1.53535 D21 2.57583 0.00130 0.00000 0.10810 0.10473 2.68056 D22 -2.70578 -0.00085 0.00000 0.01730 0.01610 -2.68968 D23 0.55218 0.00021 0.00000 0.03873 0.03765 0.58983 D24 0.04685 -0.00041 0.00000 -0.02951 -0.02960 0.01726 D25 -2.97837 0.00066 0.00000 -0.00807 -0.00805 -2.98642 D26 1.79998 -0.00001 0.00000 0.00521 0.00644 1.80642 D27 -1.22524 0.00105 0.00000 0.02665 0.02798 -1.19726 D28 0.27600 0.00114 0.00000 0.06235 0.06101 0.33702 D29 -1.99155 0.00073 0.00000 -0.05763 -0.05798 -2.04953 D30 2.38969 0.00103 0.00000 0.06379 0.06115 2.45084 D31 0.12214 0.00062 0.00000 -0.05619 -0.05784 0.06430 D32 -1.78147 0.00125 0.00000 0.06003 0.05901 -1.72246 D33 2.23417 0.00084 0.00000 -0.05994 -0.05999 2.17418 D34 0.51656 0.00292 0.00000 -0.07613 -0.07752 0.43904 D35 -1.63281 0.00214 0.00000 -0.07975 -0.08028 -1.71309 D36 2.63149 0.00298 0.00000 -0.06681 -0.06774 2.56375 D37 -3.01793 0.00226 0.00000 -0.07745 -0.07829 -3.09622 D38 1.11589 0.00148 0.00000 -0.08107 -0.08105 1.03484 D39 -0.90300 0.00232 0.00000 -0.06813 -0.06851 -0.97151 D40 -1.63275 0.00058 0.00000 -0.09529 -0.09727 -1.73002 D41 2.50106 -0.00020 0.00000 -0.09891 -0.10003 2.40103 D42 0.48217 0.00064 0.00000 -0.08597 -0.08749 0.39468 D43 -0.57836 0.00141 0.00000 0.00818 0.00847 -0.56989 D44 2.71352 0.00123 0.00000 0.01615 0.01677 2.73029 D45 2.96712 0.00187 0.00000 0.01950 0.01934 2.98647 D46 -0.02418 0.00170 0.00000 0.02748 0.02765 0.00347 D47 1.20482 0.00034 0.00000 0.00802 0.00751 1.21233 D48 -1.78649 0.00017 0.00000 0.01599 0.01581 -1.77067 D49 1.97491 -0.00181 0.00000 -0.04845 -0.04873 1.92618 D50 -0.15327 -0.00158 0.00000 -0.05442 -0.05361 -0.20688 D51 -2.25531 -0.00121 0.00000 -0.07158 -0.07106 -2.32637 D52 -0.37420 -0.00145 0.00000 -0.07547 -0.07225 -0.44644 D53 0.45168 0.00055 0.00000 -0.15536 -0.15547 0.29621 D54 0.02147 -0.00035 0.00000 0.02803 0.02835 0.04982 D55 3.00722 0.00046 0.00000 0.02966 0.03017 3.03739 D56 -3.00254 0.00042 0.00000 0.04691 0.04683 -2.95571 D57 -0.01679 0.00123 0.00000 0.04855 0.04866 0.03186 D58 -0.02669 0.00103 0.00000 0.04984 0.05031 0.02362 D59 2.71497 0.00061 0.00000 0.07276 0.07322 2.78818 D60 -2.50059 -0.00350 0.00000 -0.04292 -0.04175 -2.54233 D61 0.24107 -0.00392 0.00000 -0.02001 -0.01883 0.22223 D62 -3.06923 -0.00132 0.00000 -0.05715 -0.05732 -3.12656 D63 0.05297 -0.00131 0.00000 -0.04963 -0.04987 0.00310 D64 -0.53454 0.00114 0.00000 0.01943 0.01970 -0.51485 D65 2.58766 0.00115 0.00000 0.02695 0.02715 2.61481 D66 -2.03844 0.00162 0.00000 0.04792 0.05000 -1.98845 D67 1.83342 -0.00188 0.00000 -0.04230 -0.04126 1.79216 D68 3.10330 -0.00045 0.00000 -0.03636 -0.03621 3.06709 D69 -0.00751 -0.00050 0.00000 -0.03542 -0.03551 -0.04302 D70 0.30834 0.00150 0.00000 -0.04205 -0.04239 0.26595 D71 -2.80247 0.00145 0.00000 -0.04111 -0.04169 -2.84417 D72 1.84615 0.00019 0.00000 0.03873 0.03763 1.88377 D73 1.11099 0.00018 0.00000 0.11480 0.11722 1.22821 D74 -1.73329 -0.00103 0.00000 0.05647 0.05543 -1.67786 D75 -2.46844 -0.00104 0.00000 0.13254 0.13502 -2.33341 D76 0.04073 -0.00027 0.00000 0.00402 0.00399 0.04472 D77 -3.07645 -0.00031 0.00000 0.00478 0.00455 -3.07190 D78 -0.05757 0.00089 0.00000 0.02731 0.02750 -0.03006 D79 3.06854 0.00090 0.00000 0.03339 0.03350 3.10205 Item Value Threshold Converged? Maximum Force 0.036185 0.000450 NO RMS Force 0.003989 0.000300 NO Maximum Displacement 0.286176 0.001800 NO RMS Displacement 0.063934 0.001200 NO Predicted change in Energy=-5.691189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438321 0.579291 0.355222 2 6 0 0.344536 -0.001163 -0.444641 3 6 0 0.171075 2.703148 -0.202703 4 6 0 1.411246 2.104241 0.385955 5 1 0 1.324902 0.180236 1.402027 6 1 0 2.439452 0.234682 -0.021571 7 1 0 1.535333 2.464742 1.442546 8 1 0 2.295745 2.503958 -0.183419 9 6 0 -0.950365 0.586610 -0.397604 10 1 0 -1.854911 -0.001597 -0.608001 11 6 0 -1.035456 1.976592 -0.241006 12 1 0 -2.016797 2.469657 -0.300141 13 1 0 0.156604 3.806052 -0.228549 14 1 0 0.444260 -1.065064 -0.713463 15 6 0 0.806814 2.259708 -2.202915 16 6 0 0.969058 0.866358 -2.313515 17 6 0 -0.143501 0.355553 -3.160133 18 6 0 -0.433405 2.607712 -2.959018 19 1 0 1.610411 2.989505 -2.143287 20 1 0 1.867595 0.276702 -2.171402 21 8 0 -0.442437 -0.735463 -3.618743 22 8 0 -1.026097 3.646901 -3.200417 23 8 0 -0.989215 1.431229 -3.500011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474135 0.000000 3 C 2.535342 2.720647 0.000000 4 C 1.525500 2.502096 1.497742 0.000000 5 H 1.126015 2.098621 3.204928 2.177534 0.000000 6 H 1.123829 2.150183 3.357330 2.172219 1.808817 7 H 2.178672 3.325682 2.150553 1.123273 2.294535 8 H 2.174777 3.186077 2.134074 1.125300 2.975880 9 C 2.504520 1.422834 2.403195 2.914511 2.929275 10 H 3.480030 2.205505 3.403606 4.011270 3.766230 11 C 2.903017 2.420198 1.408925 2.528977 3.390832 12 H 3.992596 3.420778 2.202453 3.515073 4.393835 13 H 3.520735 3.817970 1.103301 2.201796 4.143699 14 H 2.198669 1.101860 3.812470 3.491171 2.607988 15 C 3.125167 2.901167 2.145146 2.663036 4.193833 16 C 2.724844 2.152978 2.909657 3.002503 3.795082 17 C 3.861339 2.781963 3.789004 4.248516 4.795857 18 C 4.313008 3.705875 2.823434 3.852930 5.291787 19 H 3.475815 3.664960 2.433014 2.687085 4.532413 20 H 2.580633 2.319186 3.555502 3.176197 3.615691 21 O 4.588924 3.351633 4.885670 5.247635 5.400938 22 O 5.303410 4.772976 3.363061 4.602446 6.223139 23 O 4.634819 3.628487 3.719717 4.616913 5.563281 6 7 8 9 10 6 H 0.000000 7 H 2.816778 0.000000 8 H 2.279575 1.795419 0.000000 9 C 3.428719 3.618318 3.776152 0.000000 10 H 4.340655 4.667047 4.866829 1.099300 0.000000 11 C 3.893249 3.111526 3.373178 1.401361 2.172424 12 H 4.993082 3.956591 4.314258 2.166251 2.495612 13 H 4.243692 2.548051 2.504678 3.408630 4.323004 14 H 2.479687 4.277656 4.055473 2.184667 2.535403 15 C 3.394775 3.723193 2.520900 3.024249 3.839536 16 C 2.795368 4.121104 2.996521 2.726382 3.411295 17 C 4.066549 5.334024 4.407538 2.887209 3.093518 18 C 4.744805 4.823913 3.893967 3.303474 3.788992 19 H 3.574638 3.624805 2.132257 3.921592 4.828276 20 H 2.224985 4.237752 3.015967 3.344144 4.047064 21 O 4.710213 6.306309 5.458291 3.518750 3.405615 22 O 5.810192 5.432819 4.630683 4.150527 4.551823 23 O 5.028620 5.645384 4.789727 3.215559 3.341578 11 12 13 14 15 11 C 0.000000 12 H 1.099837 0.000000 13 H 2.183594 2.552401 0.000000 14 H 3.415325 4.326879 4.903637 0.000000 15 C 2.706142 3.411365 2.590767 3.661151 0.000000 16 C 3.089659 3.942027 3.694450 2.562416 1.407118 17 C 3.456104 4.019729 4.537641 2.889604 2.333489 18 C 2.854535 3.097712 3.039669 4.393415 1.493634 19 H 3.412518 4.101715 2.539001 4.454642 1.087164 20 H 3.878629 4.837269 4.377040 2.439633 2.249125 21 O 4.372188 4.874887 5.698914 3.055409 3.540657 22 O 3.398255 3.283137 3.202515 5.527161 2.505769 23 O 3.304645 3.517588 4.201803 4.006392 2.365281 16 17 18 19 20 16 C 0.000000 17 C 1.488446 0.000000 18 C 2.327207 2.279629 0.000000 19 H 2.224424 3.323835 2.233465 0.000000 20 H 1.084094 2.242390 3.368761 2.725111 0.000000 21 O 2.502353 1.220657 3.407659 4.501837 2.907838 22 O 3.535344 3.407869 1.220439 2.915624 4.559667 23 O 2.358322 1.409903 1.409152 3.320689 3.355517 21 22 23 21 O 0.000000 22 O 4.440808 0.000000 23 O 2.237770 2.236140 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 -2.386537 0.853320 -0.412103 2 6 0 -1.244155 1.343442 0.380247 3 6 0 -1.339857 -1.370244 0.210939 4 6 0 -2.369708 -0.658972 -0.611697 5 1 0 -3.320275 1.148678 0.143600 6 1 0 -2.427054 1.358340 -1.415251 7 1 0 -3.385468 -1.082686 -0.387111 8 1 0 -2.170751 -0.889435 -1.695027 9 6 0 -0.781424 0.585076 1.491650 10 1 0 -0.256184 1.061250 2.331793 11 6 0 -0.861970 -0.811752 1.412929 12 1 0 -0.422573 -1.425951 2.212510 13 1 0 -1.285187 -2.459470 0.043989 14 1 0 -1.057958 2.429122 0.353321 15 6 0 0.257229 -0.687163 -1.047777 16 6 0 0.265815 0.719692 -1.021979 17 6 0 1.460160 1.142229 -0.240650 18 6 0 1.436150 -1.137260 -0.248714 19 1 0 -0.086968 -1.304722 -1.873655 20 1 0 -0.220997 1.411541 -1.699929 21 8 0 1.972896 2.216248 0.030621 22 8 0 1.908666 -2.224078 0.042877 23 8 0 2.120837 -0.006780 0.240089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493669 0.8692002 0.6589542 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2403537065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.011811 -0.002925 -0.006289 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.480430754817E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.005008118 0.008595144 0.006213991 2 6 -0.033146729 0.006864420 -0.008688143 3 6 -0.004745087 -0.009462802 -0.001160079 4 6 -0.001186064 0.000894947 -0.002551212 5 1 0.001470131 0.000561000 0.001126588 6 1 -0.000931906 -0.000677886 0.000702017 7 1 -0.002407561 -0.000616819 0.000494152 8 1 0.001365563 -0.000267290 0.002284250 9 6 0.022448377 0.001756902 0.003800439 10 1 0.001786895 -0.001144789 -0.000305819 11 6 0.014283576 -0.008871314 -0.000676040 12 1 0.002031530 0.002303022 -0.000341654 13 1 -0.001432721 -0.001256715 -0.001944110 14 1 -0.001043999 -0.000243801 -0.000760488 15 6 -0.006960846 0.005173096 -0.001818774 16 6 -0.009538979 -0.008781093 0.007951878 17 6 0.000753106 0.002545434 -0.001307474 18 6 0.001104344 -0.000858943 -0.000978223 19 1 0.003332099 0.003363150 0.002525073 20 1 0.008321278 0.000506537 -0.004991254 21 8 -0.000871427 -0.000109561 0.000877745 22 8 -0.000382370 -0.000227537 0.000005873 23 8 0.000742671 -0.000045102 -0.000458736 ------------------------------------------------------------------- Cartesian Forces: Max 0.033146729 RMS 0.006342058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027722845 RMS 0.003197974 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.16044 -0.00606 0.00511 0.00915 0.01026 Eigenvalues --- 0.01188 0.01381 0.01668 0.01962 0.02294 Eigenvalues --- 0.02421 0.02516 0.02922 0.03300 0.03641 Eigenvalues --- 0.03782 0.03944 0.04309 0.04412 0.04618 Eigenvalues --- 0.04796 0.04962 0.05464 0.05958 0.06202 Eigenvalues --- 0.06245 0.06573 0.07417 0.07506 0.08449 Eigenvalues --- 0.08817 0.09060 0.09516 0.12353 0.12770 Eigenvalues --- 0.13181 0.16732 0.16882 0.22588 0.26861 Eigenvalues --- 0.27997 0.28811 0.30338 0.31524 0.31696 Eigenvalues --- 0.31988 0.32091 0.32465 0.33078 0.33815 Eigenvalues --- 0.35046 0.36278 0.37741 0.39195 0.40327 Eigenvalues --- 0.40431 0.44440 0.46896 0.49434 0.57374 Eigenvalues --- 0.71787 1.19057 1.20262 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.31743 0.31240 0.27053 0.25979 0.25649 R16 D72 D73 D60 D65 1 0.24153 -0.20550 -0.20441 -0.19500 0.18763 RFO step: Lambda0=1.824673171D-05 Lambda=-8.66822888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06500777 RMS(Int)= 0.00407232 Iteration 2 RMS(Cart)= 0.00384114 RMS(Int)= 0.00180795 Iteration 3 RMS(Cart)= 0.00001826 RMS(Int)= 0.00180786 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00180786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78571 0.00860 0.00000 0.05751 0.05518 2.84090 R2 2.88278 -0.00412 0.00000 -0.02296 -0.02228 2.86050 R3 2.12786 0.00070 0.00000 0.00449 0.00449 2.13235 R4 2.12373 0.00022 0.00000 -0.01542 -0.01365 2.11008 R5 2.68877 -0.02772 0.00000 -0.09752 -0.09830 2.59047 R6 2.08221 0.00033 0.00000 0.00460 0.00460 2.08681 R7 4.38263 -0.00140 0.00000 0.02500 0.02355 4.40617 R8 2.83032 -0.00467 0.00000 -0.02833 -0.02769 2.80263 R9 2.66248 -0.01381 0.00000 -0.06174 -0.06081 2.60167 R10 2.08494 -0.00119 0.00000 -0.00005 -0.00005 2.08489 R11 4.59773 -0.00356 0.00000 -0.02056 -0.01935 4.57838 R12 2.12268 0.00000 0.00000 0.00455 0.00455 2.12723 R13 2.12651 -0.00018 0.00000 -0.00231 -0.00231 2.12419 R14 4.20461 0.00286 0.00000 0.10790 0.10850 4.31311 R15 2.07738 -0.00080 0.00000 0.00419 0.00419 2.08157 R16 2.64819 -0.00996 0.00000 -0.00259 -0.00240 2.64578 R17 2.07839 -0.00076 0.00000 0.00278 0.00278 2.08117 R18 2.65907 0.00445 0.00000 0.01789 0.01727 2.67634 R19 2.82256 -0.00032 0.00000 -0.00780 -0.00822 2.81433 R20 2.05444 0.00523 0.00000 0.04519 0.04396 2.09840 R21 2.81276 -0.00040 0.00000 0.00448 0.00493 2.81768 R22 2.04864 0.00483 0.00000 0.03477 0.03519 2.08383 R23 2.30671 -0.00002 0.00000 0.00057 0.00057 2.30727 R24 2.66433 -0.00084 0.00000 -0.00856 -0.00832 2.65601 R25 2.30630 -0.00001 0.00000 0.00030 0.00030 2.30660 R26 2.66291 -0.00068 0.00000 -0.00027 -0.00056 2.66235 A1 1.97293 -0.00058 0.00000 0.00488 0.00180 1.97473 A2 1.86518 0.00067 0.00000 0.00074 0.00159 1.86677 A3 1.93726 -0.00069 0.00000 -0.01912 -0.02126 1.91600 A4 1.91108 -0.00094 0.00000 -0.02598 -0.02465 1.88643 A5 1.90614 0.00143 0.00000 0.04446 0.04742 1.95356 A6 1.86790 0.00010 0.00000 -0.00747 -0.00748 1.86042 A7 2.08825 -0.00119 0.00000 -0.02515 -0.02341 2.06484 A8 2.03244 0.00064 0.00000 -0.01096 -0.01166 2.02078 A9 1.43996 -0.00021 0.00000 -0.02191 -0.02478 1.41519 A10 2.08209 0.00023 0.00000 0.02302 0.02159 2.10367 A11 2.18070 0.00163 0.00000 0.03728 0.03700 2.21770 A12 1.44506 -0.00044 0.00000 0.01021 0.01154 1.45660 A13 2.11012 -0.00126 0.00000 0.03246 0.03212 2.14224 A14 2.00402 0.00080 0.00000 0.03648 0.03704 2.04106 A15 1.44113 0.00369 0.00000 0.01999 0.01837 1.45951 A16 2.09859 0.00028 0.00000 -0.03942 -0.04270 2.05589 A17 2.14792 -0.00100 0.00000 -0.01805 -0.01840 2.12952 A18 1.44186 -0.00187 0.00000 -0.06254 -0.06294 1.37892 A19 1.98942 -0.00375 0.00000 -0.03636 -0.03970 1.94972 A20 1.91539 -0.00033 0.00000 -0.00191 -0.00183 1.91355 A21 1.90809 0.00206 0.00000 0.01375 0.01519 1.92329 A22 1.91010 0.00129 0.00000 -0.01170 -0.00969 1.90041 A23 1.88592 0.00151 0.00000 0.03877 0.03834 1.92426 A24 1.84950 -0.00051 0.00000 0.00072 0.00030 1.84979 A25 1.66012 -0.00025 0.00000 -0.05318 -0.05912 1.60100 A26 2.11939 -0.00290 0.00000 0.00442 0.00535 2.12474 A27 2.05862 0.00159 0.00000 -0.01986 -0.02210 2.03651 A28 2.09688 0.00126 0.00000 0.01097 0.01176 2.10865 A29 2.05165 0.00495 0.00000 0.02516 0.02481 2.07646 A30 2.13455 -0.00545 0.00000 -0.05772 -0.05770 2.07686 A31 2.08614 0.00047 0.00000 0.03270 0.03302 2.11916 A32 1.86154 -0.00071 0.00000 0.00068 0.00163 1.86316 A33 2.19420 0.00174 0.00000 0.05199 0.04945 2.24365 A34 2.07730 -0.00110 0.00000 -0.02124 -0.02077 2.05653 A35 1.87375 -0.00105 0.00000 -0.01011 -0.01136 1.86239 A36 2.24447 -0.00094 0.00000 -0.03985 -0.04345 2.20101 A37 2.10299 0.00152 0.00000 0.00527 0.00215 2.10515 A38 2.35108 -0.00006 0.00000 -0.00310 -0.00341 2.34767 A39 1.90038 0.00078 0.00000 0.00652 0.00690 1.90728 A40 2.03135 -0.00071 0.00000 -0.00282 -0.00313 2.02822 A41 2.34866 0.00018 0.00000 0.00451 0.00493 2.35359 A42 1.90427 0.00051 0.00000 0.00330 0.00245 1.90672 A43 2.03020 -0.00069 0.00000 -0.00779 -0.00737 2.02283 A44 1.07862 -0.00358 0.00000 0.04718 0.04496 1.12358 A45 0.98498 0.00164 0.00000 -0.01260 -0.01342 0.97156 A46 1.17933 -0.00433 0.00000 -0.05221 -0.05246 1.12687 A47 1.92832 -0.00232 0.00000 0.01693 0.00778 1.93610 A48 1.88371 0.00047 0.00000 0.00003 -0.00032 1.88339 D1 -0.67700 -0.00011 0.00000 -0.11015 -0.11127 -0.78827 D2 2.88725 0.00061 0.00000 -0.08340 -0.08511 2.80214 D3 1.52469 0.00138 0.00000 -0.08594 -0.08804 1.43665 D4 1.42658 -0.00118 0.00000 -0.13900 -0.13967 1.28692 D5 -1.29236 -0.00046 0.00000 -0.11225 -0.11351 -1.40586 D6 -2.65492 0.00031 0.00000 -0.11478 -0.11644 -2.77135 D7 -2.82572 -0.00104 0.00000 -0.15760 -0.15865 -2.98437 D8 0.73853 -0.00032 0.00000 -0.13085 -0.13249 0.60604 D9 -0.62403 0.00045 0.00000 -0.13338 -0.13542 -0.75945 D10 0.16544 -0.00072 0.00000 0.12527 0.12323 0.28867 D11 2.31470 -0.00199 0.00000 0.08234 0.08227 2.39697 D12 -1.94697 -0.00163 0.00000 0.08994 0.09030 -1.85668 D13 -1.91178 -0.00055 0.00000 0.13895 0.13667 -1.77511 D14 0.23747 -0.00182 0.00000 0.09602 0.09571 0.33319 D15 2.25899 -0.00146 0.00000 0.10362 0.10374 2.36273 D16 2.33130 -0.00095 0.00000 0.13725 0.13321 2.46451 D17 -1.80262 -0.00223 0.00000 0.09432 0.09225 -1.71037 D18 0.21889 -0.00186 0.00000 0.10192 0.10028 0.31917 D19 0.65135 -0.00128 0.00000 0.12018 0.11734 0.76870 D20 -1.53535 -0.00108 0.00000 0.09542 0.09593 -1.43942 D21 2.68056 -0.00079 0.00000 0.10659 0.10407 2.78463 D22 -2.68968 -0.00001 0.00000 0.01110 0.00994 -2.67974 D23 0.58983 0.00022 0.00000 0.04725 0.04518 0.63501 D24 0.01726 -0.00067 0.00000 -0.02504 -0.02620 -0.00894 D25 -2.98642 -0.00044 0.00000 0.01111 0.00904 -2.97738 D26 1.80642 0.00009 0.00000 0.03602 0.03892 1.84534 D27 -1.19726 0.00031 0.00000 0.07217 0.07416 -1.12309 D28 0.33702 -0.00071 0.00000 0.05887 0.05695 0.39396 D29 -2.04953 -0.00054 0.00000 -0.06109 -0.06107 -2.11060 D30 2.45084 -0.00191 0.00000 0.02130 0.01803 2.46887 D31 0.06430 -0.00175 0.00000 -0.09866 -0.09999 -0.03569 D32 -1.72246 -0.00152 0.00000 0.06770 0.06634 -1.65613 D33 2.17418 -0.00135 0.00000 -0.05226 -0.05168 2.12250 D34 0.43904 -0.00156 0.00000 -0.10941 -0.10947 0.32957 D35 -1.71309 0.00057 0.00000 -0.07199 -0.07328 -1.78637 D36 2.56375 -0.00031 0.00000 -0.08768 -0.08939 2.47436 D37 -3.09622 -0.00195 0.00000 -0.03995 -0.03744 -3.13366 D38 1.03484 0.00019 0.00000 -0.00253 -0.00125 1.03359 D39 -0.97151 -0.00070 0.00000 -0.01823 -0.01736 -0.98887 D40 -1.73002 -0.00240 0.00000 -0.10872 -0.10837 -1.83839 D41 2.40103 -0.00026 0.00000 -0.07129 -0.07218 2.32885 D42 0.39468 -0.00114 0.00000 -0.08699 -0.08829 0.30640 D43 -0.56989 -0.00156 0.00000 0.04143 0.04266 -0.52723 D44 2.73029 -0.00146 0.00000 0.03713 0.03848 2.76877 D45 2.98647 -0.00124 0.00000 -0.04974 -0.04790 2.93856 D46 0.00347 -0.00114 0.00000 -0.05404 -0.05208 -0.04862 D47 1.21233 0.00189 0.00000 0.08184 0.08007 1.29239 D48 -1.77067 0.00198 0.00000 0.07754 0.07589 -1.69479 D49 1.92618 0.00285 0.00000 -0.02558 -0.02928 1.89690 D50 -0.20688 0.00212 0.00000 -0.07432 -0.07590 -0.28278 D51 -2.32637 0.00330 0.00000 0.02092 0.01859 -2.30778 D52 -0.44644 -0.00043 0.00000 -0.09012 -0.08965 -0.53610 D53 0.29621 -0.00270 0.00000 -0.22111 -0.21957 0.07663 D54 0.04982 -0.00031 0.00000 -0.03020 -0.02912 0.02070 D55 3.03739 -0.00098 0.00000 -0.03457 -0.03339 3.00400 D56 -2.95571 0.00025 0.00000 0.00596 0.00627 -2.94944 D57 0.03186 -0.00042 0.00000 0.00159 0.00200 0.03386 D58 0.02362 0.00017 0.00000 0.03288 0.03267 0.05629 D59 2.78818 -0.00088 0.00000 -0.09467 -0.09130 2.69688 D60 -2.54233 0.00083 0.00000 -0.01067 -0.01391 -2.55625 D61 0.22223 -0.00022 0.00000 -0.13822 -0.13789 0.08435 D62 -3.12656 -0.00035 0.00000 -0.04757 -0.04725 3.10938 D63 0.00310 -0.00021 0.00000 -0.04617 -0.04597 -0.04287 D64 -0.51485 0.00015 0.00000 0.02054 0.01996 -0.49488 D65 2.61481 0.00029 0.00000 0.02194 0.02124 2.63605 D66 -1.98845 0.00174 0.00000 0.14164 0.14579 -1.84266 D67 1.79216 0.00220 0.00000 0.08288 0.08497 1.87713 D68 3.06709 0.00016 0.00000 0.01563 0.01539 3.08249 D69 -0.04302 -0.00010 0.00000 -0.00973 -0.00968 -0.05270 D70 0.26595 0.00168 0.00000 0.14210 0.14271 0.40866 D71 -2.84417 0.00142 0.00000 0.11675 0.11764 -2.72653 D72 1.88377 0.00184 0.00000 0.10719 0.10269 1.98647 D73 1.22821 0.00153 0.00000 0.20678 0.20451 1.43272 D74 -1.67786 0.00010 0.00000 -0.03947 -0.04124 -1.71909 D75 -2.33341 -0.00020 0.00000 0.06012 0.06058 -2.27284 D76 0.04472 0.00001 0.00000 -0.01922 -0.01894 0.02578 D77 -3.07190 -0.00020 0.00000 -0.03929 -0.03882 -3.11072 D78 -0.03006 0.00013 0.00000 0.04004 0.03982 0.00976 D79 3.10205 0.00025 0.00000 0.04123 0.04091 -3.14023 Item Value Threshold Converged? Maximum Force 0.027723 0.000450 NO RMS Force 0.003198 0.000300 NO Maximum Displacement 0.217298 0.001800 NO RMS Displacement 0.065547 0.001200 NO Predicted change in Energy=-7.156931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415130 0.568844 0.378851 2 6 0 0.309293 0.005555 -0.469591 3 6 0 0.196890 2.665768 -0.141333 4 6 0 1.461318 2.081813 0.368345 5 1 0 1.221566 0.231661 1.438148 6 1 0 2.391072 0.119693 0.074522 7 1 0 1.643553 2.462009 1.412088 8 1 0 2.331049 2.439247 -0.247572 9 6 0 -0.935629 0.571467 -0.374473 10 1 0 -1.850481 0.000083 -0.597877 11 6 0 -0.983322 1.958579 -0.190374 12 1 0 -1.935252 2.510838 -0.231892 13 1 0 0.139691 3.766339 -0.193167 14 1 0 0.423720 -1.051473 -0.768025 15 6 0 0.749531 2.305568 -2.224801 16 6 0 0.938202 0.902681 -2.270603 17 6 0 -0.115227 0.357779 -3.174269 18 6 0 -0.464148 2.602138 -3.035350 19 1 0 1.515012 3.103938 -2.126378 20 1 0 1.895328 0.371067 -2.139161 21 8 0 -0.383156 -0.753023 -3.604464 22 8 0 -1.089741 3.613534 -3.310253 23 8 0 -0.951234 1.405483 -3.597163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503337 0.000000 3 C 2.480281 2.682745 0.000000 4 C 1.513711 2.517964 1.483089 0.000000 5 H 1.128392 2.126695 3.077271 2.150586 0.000000 6 H 1.116608 2.154736 3.368015 2.191048 1.799932 7 H 2.168832 3.369737 2.132479 1.125681 2.270067 8 H 2.174792 3.171694 2.148774 1.124075 2.990993 9 C 2.468517 1.370815 2.392290 2.928870 2.838055 10 H 3.455677 2.163587 3.392055 4.029292 3.692763 11 C 2.829833 2.358627 1.376743 2.510701 3.239732 12 H 3.920384 3.372080 2.139681 3.475778 4.236647 13 H 3.489688 3.774741 1.103274 2.213508 4.040494 14 H 2.218928 1.104294 3.776516 3.490763 2.673983 15 C 3.199725 2.926539 2.185405 2.698354 4.235694 16 C 2.712659 2.108081 2.862134 2.937355 3.779603 17 C 3.874429 2.760355 3.823995 4.243572 4.803885 18 C 4.395764 3.731430 2.969235 3.945035 5.336008 19 H 3.565509 3.714657 2.422775 2.696528 4.587148 20 H 2.571010 2.331645 3.484489 3.066367 3.642873 21 O 4.565957 3.298841 4.900802 5.217432 5.382626 22 O 5.399445 4.800434 3.549047 4.731401 6.271086 23 O 4.701950 3.651086 3.853475 4.690744 5.608322 6 7 8 9 10 6 H 0.000000 7 H 2.798984 0.000000 8 H 2.342580 1.796563 0.000000 9 C 3.387128 3.663077 3.765088 0.000000 10 H 4.296184 4.723273 4.853599 1.101518 0.000000 11 C 3.852040 3.117980 3.349532 1.400089 2.180305 12 H 4.952630 3.938642 4.266930 2.186489 2.538705 13 H 4.293996 2.557288 2.562455 3.375855 4.278932 14 H 2.439669 4.311083 4.011720 2.153287 2.511316 15 C 3.572058 3.748428 2.535449 3.044764 3.836953 16 C 2.867668 4.060941 2.897191 2.686309 3.374826 17 C 4.110093 5.343759 4.345380 2.925334 3.126796 18 C 4.897563 4.923591 3.951122 3.380264 3.825426 19 H 3.810139 3.598519 2.153518 3.935508 4.826673 20 H 2.282399 4.128777 2.836430 3.341946 4.067465 21 O 4.689660 6.293630 5.369005 3.534451 3.429253 22 O 5.981613 5.576505 4.739279 4.230453 4.581784 23 O 5.128892 5.739491 4.802271 3.328897 3.432130 11 12 13 14 15 11 C 0.000000 12 H 1.101310 0.000000 13 H 2.128183 2.425525 0.000000 14 H 3.372516 4.306071 4.860292 0.000000 15 C 2.694824 3.349908 2.575518 3.673973 0.000000 16 C 3.022338 3.872886 3.626830 2.518165 1.416258 17 C 3.495681 4.075014 4.535442 2.840152 2.333062 18 C 2.962702 3.167312 3.130174 4.390666 1.489282 19 H 3.361790 3.980599 2.463247 4.505938 1.110424 20 H 3.821596 4.784312 4.289175 2.463587 2.249996 21 O 4.401022 4.943282 5.686382 2.964036 3.541388 22 O 3.533249 3.377445 3.354263 5.524109 2.504377 23 O 3.451544 3.676296 4.283800 3.991385 2.363500 16 17 18 19 20 16 C 0.000000 17 C 1.491054 0.000000 18 C 2.332289 2.275564 0.000000 19 H 2.280140 3.361122 2.234973 0.000000 20 H 1.102716 2.261406 3.368673 2.759237 0.000000 21 O 2.503303 1.220956 3.404049 4.545759 2.932948 22 O 3.541489 3.401193 1.220599 2.906198 4.560229 23 O 2.362739 1.405500 1.408854 3.336214 3.361354 21 22 23 21 O 0.000000 22 O 4.433130 0.000000 23 O 2.232020 2.230917 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 -2.421920 0.799526 -0.408305 2 6 0 -1.249982 1.301593 0.388260 3 6 0 -1.391775 -1.371248 0.206784 4 6 0 -2.360588 -0.687594 -0.684042 5 1 0 -3.347691 1.004459 0.203430 6 1 0 -2.522586 1.394119 -1.348060 7 1 0 -3.378918 -1.142782 -0.532497 8 1 0 -2.096205 -0.872032 -1.760903 9 6 0 -0.850094 0.578828 1.482259 10 1 0 -0.329091 1.051278 2.330015 11 6 0 -0.940080 -0.814782 1.382258 12 1 0 -0.522924 -1.474260 2.159403 13 1 0 -1.272456 -2.459958 0.073792 14 1 0 -1.063756 2.388793 0.335514 15 6 0 0.318713 -0.742479 -0.999398 16 6 0 0.227371 0.670649 -0.976784 17 6 0 1.431890 1.166492 -0.251171 18 6 0 1.534633 -1.106542 -0.220324 19 1 0 -0.020596 -1.445344 -1.789267 20 1 0 -0.274169 1.301564 -1.729371 21 8 0 1.879876 2.272217 0.008475 22 8 0 2.067875 -2.155924 0.102650 23 8 0 2.182172 0.069644 0.206465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671757 0.8470556 0.6459479 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4242266715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.004615 0.005485 -0.013869 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.472497177948E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.004344560 -0.009022261 0.001472561 2 6 0.028128579 -0.015564198 0.006134405 3 6 0.007430866 0.017809762 -0.005588604 4 6 0.003964051 0.000860271 0.000844699 5 1 0.000411481 -0.001479235 -0.000966965 6 1 0.003020327 0.001542609 -0.001234032 7 1 -0.000939138 -0.000330807 0.000065105 8 1 0.000295789 0.000291380 0.000828436 9 6 -0.024772534 0.013290178 0.000097229 10 1 0.000038454 0.000938469 0.000105793 11 6 -0.016643556 -0.005197976 0.002230827 12 1 -0.001937410 -0.002553453 -0.000548674 13 1 0.002962743 0.001370907 0.001293725 14 1 0.000180093 0.000266485 -0.000097232 15 6 0.005823252 -0.000275282 0.000462245 16 6 0.006820953 0.005302792 -0.004934765 17 6 0.000405522 -0.001946054 0.001164952 18 6 -0.001071845 0.000750729 0.001036622 19 1 -0.006448394 -0.010877806 0.001136250 20 1 -0.003868438 0.004246297 -0.003577244 21 8 0.000281201 -0.000126636 0.000280415 22 8 0.000607448 0.000196592 0.000101102 23 8 -0.000344885 0.000507236 -0.000306851 ------------------------------------------------------------------- Cartesian Forces: Max 0.028128579 RMS 0.006686665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030206644 RMS 0.003455566 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.15956 -0.00298 0.00502 0.00794 0.01021 Eigenvalues --- 0.01194 0.01406 0.01664 0.02005 0.02327 Eigenvalues --- 0.02421 0.02510 0.02918 0.03320 0.03641 Eigenvalues --- 0.03926 0.03974 0.04307 0.04403 0.04621 Eigenvalues --- 0.04797 0.05067 0.05468 0.05993 0.06151 Eigenvalues --- 0.06358 0.06625 0.07431 0.07546 0.08311 Eigenvalues --- 0.08728 0.09077 0.09600 0.12353 0.12711 Eigenvalues --- 0.13089 0.16731 0.16804 0.22423 0.26822 Eigenvalues --- 0.28056 0.28809 0.30316 0.31544 0.31676 Eigenvalues --- 0.31996 0.32138 0.32471 0.33205 0.33813 Eigenvalues --- 0.35057 0.36282 0.37683 0.39183 0.40307 Eigenvalues --- 0.40563 0.44492 0.47407 0.49527 0.58447 Eigenvalues --- 0.71773 1.19057 1.20260 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.31526 0.30633 0.28335 0.25813 0.25116 R16 D73 D72 D60 A47 1 0.23838 -0.20850 -0.20412 -0.20402 0.20143 RFO step: Lambda0=1.098263340D-04 Lambda=-6.60162844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.04651615 RMS(Int)= 0.00270510 Iteration 2 RMS(Cart)= 0.00347766 RMS(Int)= 0.00095607 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00095604 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84090 -0.00449 0.00000 -0.04110 -0.04274 2.79816 R2 2.86050 0.00536 0.00000 0.02265 0.02286 2.88336 R3 2.13235 -0.00054 0.00000 -0.00051 -0.00051 2.13184 R4 2.11008 0.00193 0.00000 0.00075 0.00143 2.11152 R5 2.59047 0.03021 0.00000 0.05253 0.05237 2.64283 R6 2.08681 -0.00021 0.00000 -0.00693 -0.00693 2.07988 R7 4.40617 0.00411 0.00000 0.11684 0.11618 4.52235 R8 2.80263 0.00709 0.00000 0.02592 0.02655 2.82918 R9 2.60167 0.01898 0.00000 0.04504 0.04612 2.64779 R10 2.08489 0.00115 0.00000 -0.00113 -0.00113 2.08376 R11 4.57838 -0.00140 0.00000 -0.04877 -0.04828 4.53010 R12 2.12723 -0.00020 0.00000 -0.00054 -0.00054 2.12669 R13 2.12419 -0.00013 0.00000 -0.00129 -0.00129 2.12291 R14 4.31311 0.00211 0.00000 0.17164 0.17219 4.48530 R15 2.08157 -0.00054 0.00000 -0.00298 -0.00298 2.07858 R16 2.64578 0.00101 0.00000 -0.01169 -0.01072 2.63507 R17 2.08117 0.00041 0.00000 -0.00006 -0.00006 2.08112 R18 2.67634 -0.00477 0.00000 -0.03005 -0.03131 2.64502 R19 2.81433 -0.00032 0.00000 -0.00843 -0.00850 2.80584 R20 2.09840 -0.00866 0.00000 -0.03814 -0.03906 2.05934 R21 2.81768 -0.00050 0.00000 -0.00088 -0.00085 2.81683 R22 2.08383 -0.00468 0.00000 -0.03611 -0.03653 2.04730 R23 2.30727 -0.00005 0.00000 -0.00063 -0.00063 2.30665 R24 2.65601 0.00128 0.00000 0.00604 0.00614 2.66215 R25 2.30660 -0.00017 0.00000 -0.00069 -0.00069 2.30590 R26 2.66235 0.00052 0.00000 0.00648 0.00651 2.66886 A1 1.97473 -0.00051 0.00000 -0.02028 -0.02075 1.95397 A2 1.86677 -0.00041 0.00000 0.00147 0.00238 1.86914 A3 1.91600 0.00072 0.00000 -0.00311 -0.00557 1.91043 A4 1.88643 0.00179 0.00000 -0.00285 -0.00393 1.88250 A5 1.95356 -0.00190 0.00000 0.02747 0.03032 1.98389 A6 1.86042 0.00046 0.00000 -0.00292 -0.00281 1.85760 A7 2.06484 0.00014 0.00000 -0.01173 -0.01125 2.05359 A8 2.02078 -0.00026 0.00000 0.01700 0.01613 2.03691 A9 1.41519 0.00061 0.00000 -0.00621 -0.00846 1.40673 A10 2.10367 0.00065 0.00000 0.00114 0.00168 2.10536 A11 2.21770 -0.00262 0.00000 -0.03257 -0.03262 2.18508 A12 1.45660 0.00079 0.00000 0.03200 0.03259 1.48919 A13 2.14224 -0.00047 0.00000 -0.02186 -0.02294 2.11930 A14 2.04106 -0.00151 0.00000 -0.02453 -0.02427 2.01680 A15 1.45951 -0.00259 0.00000 -0.03330 -0.03423 1.42528 A16 2.05589 0.00201 0.00000 0.05510 0.05552 2.11141 A17 2.12952 0.00007 0.00000 -0.00773 -0.00770 2.12182 A18 1.37892 0.00214 0.00000 0.00934 0.00845 1.38737 A19 1.94972 0.00413 0.00000 0.02725 0.02580 1.97552 A20 1.91355 0.00062 0.00000 -0.01256 -0.01277 1.90079 A21 1.92329 -0.00302 0.00000 -0.00729 -0.00618 1.91710 A22 1.90041 -0.00190 0.00000 -0.01270 -0.01178 1.88864 A23 1.92426 -0.00066 0.00000 -0.00432 -0.00429 1.91997 A24 1.84979 0.00066 0.00000 0.00828 0.00798 1.85777 A25 1.60100 0.00007 0.00000 -0.05003 -0.05285 1.54815 A26 2.12474 0.00069 0.00000 -0.01601 -0.01555 2.10919 A27 2.03651 0.00042 0.00000 0.01996 0.01900 2.05551 A28 2.10865 -0.00122 0.00000 -0.00338 -0.00289 2.10576 A29 2.07646 -0.00409 0.00000 -0.00551 -0.00524 2.07122 A30 2.07686 0.00527 0.00000 0.02246 0.02228 2.09914 A31 2.11916 -0.00132 0.00000 -0.01862 -0.01876 2.10041 A32 1.86316 0.00125 0.00000 0.00986 0.01024 1.87340 A33 2.24365 -0.00325 0.00000 -0.06201 -0.06353 2.18012 A34 2.05653 0.00178 0.00000 0.06882 0.06966 2.12619 A35 1.86239 0.00082 0.00000 0.00741 0.00741 1.86980 A36 2.20101 0.00035 0.00000 -0.03638 -0.03688 2.16413 A37 2.10515 -0.00084 0.00000 0.03545 0.03606 2.14121 A38 2.34767 -0.00014 0.00000 0.00505 0.00499 2.35266 A39 1.90728 -0.00066 0.00000 -0.00951 -0.00980 1.89748 A40 2.02822 0.00080 0.00000 0.00462 0.00455 2.03277 A41 2.35359 -0.00023 0.00000 0.00416 0.00424 2.35783 A42 1.90672 -0.00080 0.00000 -0.00834 -0.00868 1.89805 A43 2.02283 0.00103 0.00000 0.00402 0.00412 2.02695 A44 1.12358 0.00399 0.00000 0.03667 0.03824 1.16182 A45 0.97156 -0.00114 0.00000 -0.04497 -0.04439 0.92718 A46 1.12687 0.00290 0.00000 -0.01426 -0.01393 1.11294 A47 1.93610 0.00190 0.00000 0.00323 -0.00237 1.93373 A48 1.88339 -0.00058 0.00000 0.00162 0.00139 1.88478 D1 -0.78827 0.00054 0.00000 -0.05276 -0.05149 -0.83975 D2 2.80214 -0.00082 0.00000 -0.06761 -0.06704 2.73510 D3 1.43665 -0.00211 0.00000 -0.09641 -0.09565 1.34100 D4 1.28692 0.00219 0.00000 -0.06717 -0.06668 1.22023 D5 -1.40586 0.00083 0.00000 -0.08202 -0.08223 -1.48810 D6 -2.77135 -0.00046 0.00000 -0.11081 -0.11084 -2.88220 D7 -2.98437 0.00287 0.00000 -0.07139 -0.07153 -3.05590 D8 0.60604 0.00151 0.00000 -0.08624 -0.08708 0.51896 D9 -0.75945 0.00022 0.00000 -0.11504 -0.11569 -0.87514 D10 0.28867 0.00018 0.00000 0.08950 0.08996 0.37863 D11 2.39697 0.00090 0.00000 0.08281 0.08311 2.48008 D12 -1.85668 0.00031 0.00000 0.08127 0.08183 -1.77484 D13 -1.77511 -0.00019 0.00000 0.10173 0.10173 -1.67338 D14 0.33319 0.00053 0.00000 0.09504 0.09488 0.42807 D15 2.36273 -0.00006 0.00000 0.09350 0.09360 2.45633 D16 2.46451 -0.00078 0.00000 0.09133 0.09003 2.55454 D17 -1.71037 -0.00005 0.00000 0.08464 0.08317 -1.62720 D18 0.31917 -0.00064 0.00000 0.08310 0.08190 0.40107 D19 0.76870 0.00030 0.00000 0.10194 0.10045 0.86914 D20 -1.43942 0.00183 0.00000 0.11043 0.10943 -1.32999 D21 2.78463 0.00043 0.00000 0.10053 0.09896 2.88359 D22 -2.67974 -0.00021 0.00000 0.01549 0.01495 -2.66479 D23 0.63501 0.00065 0.00000 0.01203 0.01150 0.64651 D24 -0.00894 0.00097 0.00000 0.03502 0.03476 0.02582 D25 -2.97738 0.00183 0.00000 0.03156 0.03131 -2.94607 D26 1.84534 0.00060 0.00000 0.05711 0.05772 1.90306 D27 -1.12309 0.00146 0.00000 0.05366 0.05427 -1.06882 D28 0.39396 0.00030 0.00000 0.04721 0.04605 0.44002 D29 -2.11060 -0.00048 0.00000 -0.06260 -0.06425 -2.17485 D30 2.46887 0.00033 0.00000 0.01969 0.01889 2.48776 D31 -0.03569 -0.00045 0.00000 -0.09011 -0.09141 -0.12710 D32 -1.65613 0.00089 0.00000 0.03588 0.03537 -1.62075 D33 2.12250 0.00011 0.00000 -0.07392 -0.07493 2.04757 D34 0.32957 0.00211 0.00000 -0.08475 -0.08504 0.24453 D35 -1.78637 -0.00004 0.00000 -0.07795 -0.07744 -1.86381 D36 2.47436 0.00063 0.00000 -0.07819 -0.07793 2.39643 D37 -3.13366 0.00256 0.00000 -0.04379 -0.04470 3.10483 D38 1.03359 0.00042 0.00000 -0.03699 -0.03710 0.99648 D39 -0.98887 0.00109 0.00000 -0.03723 -0.03759 -1.02646 D40 -1.83839 0.00397 0.00000 -0.04530 -0.04714 -1.88553 D41 2.32885 0.00183 0.00000 -0.03850 -0.03954 2.28931 D42 0.30640 0.00250 0.00000 -0.03874 -0.04003 0.26636 D43 -0.52723 0.00056 0.00000 0.04330 0.04349 -0.48374 D44 2.76877 0.00164 0.00000 0.05695 0.05714 2.82592 D45 2.93856 0.00071 0.00000 0.01594 0.01571 2.95428 D46 -0.04862 0.00179 0.00000 0.02959 0.02936 -0.01925 D47 1.29239 -0.00348 0.00000 -0.02860 -0.02838 1.26402 D48 -1.69479 -0.00240 0.00000 -0.01496 -0.01473 -1.70951 D49 1.89690 -0.00178 0.00000 -0.00496 -0.00538 1.89152 D50 -0.28278 0.00054 0.00000 0.04674 0.04671 -0.23607 D51 -2.30778 -0.00313 0.00000 -0.02335 -0.02312 -2.33090 D52 -0.53610 0.00100 0.00000 -0.05719 -0.05471 -0.59081 D53 0.07663 0.00174 0.00000 -0.16541 -0.16410 -0.08747 D54 0.02070 0.00036 0.00000 0.01047 0.01031 0.03101 D55 3.00400 -0.00015 0.00000 0.00028 0.00042 3.00441 D56 -2.94944 0.00101 0.00000 0.00842 0.00821 -2.94122 D57 0.03386 0.00050 0.00000 -0.00177 -0.00168 0.03218 D58 0.05629 -0.00050 0.00000 -0.01203 -0.01204 0.04425 D59 2.69688 -0.00006 0.00000 0.01417 0.01425 2.71113 D60 -2.55625 -0.00091 0.00000 -0.07219 -0.07089 -2.62714 D61 0.08435 -0.00047 0.00000 -0.04599 -0.04461 0.03974 D62 3.10938 0.00077 0.00000 0.01623 0.01568 3.12506 D63 -0.04287 0.00046 0.00000 -0.00471 -0.00495 -0.04781 D64 -0.49488 -0.00064 0.00000 0.02479 0.02581 -0.46907 D65 2.63605 -0.00095 0.00000 0.00385 0.00519 2.64124 D66 -1.84266 -0.00281 0.00000 0.02250 0.02298 -1.81968 D67 1.87713 -0.00291 0.00000 -0.02288 -0.02122 1.85592 D68 3.08249 0.00039 0.00000 0.05877 0.05897 3.14146 D69 -0.05270 0.00045 0.00000 0.02590 0.02600 -0.02670 D70 0.40866 -0.00039 0.00000 0.05860 0.05824 0.46690 D71 -2.72653 -0.00034 0.00000 0.02573 0.02527 -2.70126 D72 1.98647 -0.00065 0.00000 0.01899 0.01933 2.00580 D73 1.43272 0.00004 0.00000 0.12896 0.12841 1.56114 D74 -1.71909 0.00033 0.00000 0.03739 0.03766 -1.68144 D75 -2.27284 0.00102 0.00000 0.14736 0.14674 -2.12610 D76 0.02578 -0.00019 0.00000 -0.02899 -0.02916 -0.00338 D77 -3.11072 -0.00015 0.00000 -0.05513 -0.05531 3.11715 D78 0.00976 -0.00021 0.00000 0.02069 0.02101 0.03077 D79 -3.14023 -0.00046 0.00000 0.00421 0.00481 -3.13542 Item Value Threshold Converged? Maximum Force 0.030207 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.241650 0.001800 NO RMS Displacement 0.047203 0.001200 NO Predicted change in Energy=-4.185798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394496 0.537337 0.388956 2 6 0 0.318021 0.000425 -0.474446 3 6 0 0.193508 2.694622 -0.132831 4 6 0 1.469029 2.060080 0.327421 5 1 0 1.145169 0.245739 1.449836 6 1 0 2.358788 0.030624 0.140177 7 1 0 1.708120 2.455249 1.353670 8 1 0 2.316839 2.373704 -0.339565 9 6 0 -0.945924 0.591465 -0.379609 10 1 0 -1.855408 0.018488 -0.612851 11 6 0 -1.005167 1.970968 -0.185024 12 1 0 -1.970587 2.498670 -0.233111 13 1 0 0.192396 3.797030 -0.157109 14 1 0 0.425548 -1.042912 -0.808014 15 6 0 0.739176 2.329606 -2.236523 16 6 0 0.975930 0.950886 -2.283448 17 6 0 -0.075715 0.354198 -3.155174 18 6 0 -0.491756 2.594220 -3.023524 19 1 0 1.507487 3.090006 -2.098491 20 1 0 1.951567 0.498942 -2.150769 21 8 0 -0.340755 -0.775984 -3.532488 22 8 0 -1.145821 3.587356 -3.297102 23 8 0 -0.941776 1.378873 -3.584772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480721 0.000000 3 C 2.523591 2.718621 0.000000 4 C 1.525807 2.491985 1.497140 0.000000 5 H 1.128122 2.108843 3.067168 2.157900 0.000000 6 H 1.117367 2.131526 3.443814 2.223830 1.798430 7 H 2.169659 3.361629 2.135658 1.125394 2.282126 8 H 2.180300 3.105788 2.157374 1.123393 3.017119 9 C 2.463977 1.398527 2.404678 2.913541 2.799833 10 H 3.440159 2.177906 3.404433 4.012990 3.648257 11 C 2.853618 2.391157 1.401150 2.528278 3.205172 12 H 3.944310 3.396645 2.175262 3.512481 4.197135 13 H 3.516935 3.811915 1.102676 2.209425 4.012694 14 H 2.206532 1.100628 3.805111 3.465057 2.697473 15 C 3.245738 2.950825 2.203750 2.679391 4.254007 16 C 2.736414 2.146790 2.877143 2.879252 3.803063 17 C 3.841343 2.732487 3.832052 4.174295 4.765337 18 C 4.408371 3.725763 2.972504 3.919033 5.310917 19 H 3.565990 3.687528 2.397225 2.635769 4.561991 20 H 2.600386 2.393125 3.461770 2.968403 3.698479 21 O 4.484822 3.223106 4.887557 5.120300 5.298627 22 O 5.416904 4.793359 3.550126 4.723048 6.240870 23 O 4.685815 3.627855 3.864707 4.645565 5.566562 6 7 8 9 10 6 H 0.000000 7 H 2.788322 0.000000 8 H 2.392057 1.801176 0.000000 9 C 3.392026 3.677213 3.718011 0.000000 10 H 4.280963 4.743811 4.798893 1.099939 0.000000 11 C 3.897036 3.156586 3.349897 1.394418 2.172124 12 H 4.997408 4.006576 4.290568 2.169984 2.511727 13 H 4.355163 2.525915 2.563671 3.408948 4.321872 14 H 2.406026 4.307551 3.933153 2.176156 2.523375 15 C 3.682006 3.720770 2.467674 3.051037 3.835289 16 C 2.938220 4.003478 2.757014 2.728975 3.417123 17 C 4.109847 5.284521 4.210745 2.918445 3.121444 18 C 4.970577 4.900878 3.891076 3.347773 3.782233 19 H 3.885379 3.515763 2.064452 3.900832 4.790658 20 H 2.373518 4.020883 2.632226 3.397208 4.133894 21 O 4.628889 6.205909 5.213262 3.489526 3.383732 22 O 6.061973 5.572820 4.712748 4.186537 4.521674 23 O 5.156233 5.706903 4.705277 3.300470 3.393772 11 12 13 14 15 11 C 0.000000 12 H 1.101280 0.000000 13 H 2.183905 2.523889 0.000000 14 H 3.393897 4.314485 4.889077 0.000000 15 C 2.716617 3.374176 2.603126 3.675987 0.000000 16 C 3.060833 3.909153 3.638101 2.540680 1.399687 17 C 3.507081 4.089958 4.573114 2.777111 2.325985 18 C 2.951122 3.159506 3.182947 4.356451 1.484785 19 H 3.350677 3.990779 2.449145 4.462840 1.089753 20 H 3.843604 4.802043 4.236360 2.551282 2.197401 21 O 4.380948 4.926013 5.708756 2.842751 3.534185 22 O 3.509633 3.354627 3.419700 5.486725 2.501995 23 O 3.451504 3.680494 4.345423 3.930013 2.355264 16 17 18 19 20 16 C 0.000000 17 C 1.490604 0.000000 18 C 2.324299 2.282131 0.000000 19 H 2.211922 3.332830 2.257978 0.000000 20 H 1.083385 2.267080 3.334924 2.629364 0.000000 21 O 2.505163 1.220624 3.411763 4.518653 2.964679 22 O 3.532746 3.408604 1.220231 2.953653 4.521746 23 O 2.356738 1.408749 1.412298 3.337049 3.346950 21 22 23 21 O 0.000000 22 O 4.443228 0.000000 23 O 2.237715 2.236467 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 -2.433028 0.794552 -0.362090 2 6 0 -1.262498 1.279618 0.404139 3 6 0 -1.368718 -1.427871 0.182513 4 6 0 -2.312083 -0.685608 -0.712215 5 1 0 -3.337948 0.920732 0.299617 6 1 0 -2.596044 1.453555 -1.249586 7 1 0 -3.327034 -1.164419 -0.627810 8 1 0 -1.995007 -0.799260 -1.783924 9 6 0 -0.839409 0.515388 1.496305 10 1 0 -0.316537 0.983304 2.343373 11 6 0 -0.913679 -0.872659 1.385800 12 1 0 -0.474456 -1.516988 2.163451 13 1 0 -1.279205 -2.509350 -0.013154 14 1 0 -1.057535 2.360204 0.362847 15 6 0 0.349422 -0.743434 -1.015842 16 6 0 0.220479 0.650301 -1.014819 17 6 0 1.385760 1.198524 -0.264170 18 6 0 1.555811 -1.076775 -0.217033 19 1 0 -0.021018 -1.403474 -1.799859 20 1 0 -0.296226 1.211401 -1.784174 21 8 0 1.765955 2.319166 0.035053 22 8 0 2.114661 -2.109647 0.114366 23 8 0 2.170468 0.124491 0.199793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552166 0.8559984 0.6519675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6543150107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.006193 -0.000304 -0.010644 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.474455687558E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.000497317 0.005227238 0.004872853 2 6 -0.012796710 -0.002588723 0.001631439 3 6 -0.005734409 -0.009112596 -0.002591115 4 6 -0.000564347 -0.001399093 0.003395531 5 1 0.001113858 -0.001004004 0.000318093 6 1 0.004281181 0.005169016 -0.000768216 7 1 -0.000448670 -0.000356030 -0.000134392 8 1 0.000808280 0.000221500 0.002111407 9 6 0.004846873 -0.005619334 -0.003787606 10 1 -0.000238324 0.000151798 -0.000461831 11 6 0.011113662 0.013260843 0.002616031 12 1 0.000587693 -0.000085321 0.000553884 13 1 -0.001662645 -0.001547782 0.000311162 14 1 -0.001164500 -0.001191472 -0.000859611 15 6 -0.000850315 0.003348873 0.002175950 16 6 -0.003055258 -0.003815122 -0.007315940 17 6 -0.000833952 -0.000052317 0.002026525 18 6 -0.000501963 0.000413383 -0.003288077 19 1 -0.000833480 0.004453657 -0.000847951 20 1 0.005400709 -0.006083507 -0.000258437 21 8 0.000649727 0.000582135 -0.001159836 22 8 -0.000154228 -0.000564602 0.000405529 23 8 -0.000460498 0.000591461 0.001054608 ------------------------------------------------------------------- Cartesian Forces: Max 0.013260843 RMS 0.003810020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012222921 RMS 0.001879812 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.15796 -0.00184 0.00488 0.00942 0.01020 Eigenvalues --- 0.01213 0.01395 0.01670 0.02029 0.02308 Eigenvalues --- 0.02461 0.02603 0.02936 0.03353 0.03648 Eigenvalues --- 0.03928 0.04113 0.04289 0.04386 0.04614 Eigenvalues --- 0.04827 0.05010 0.05459 0.06034 0.06177 Eigenvalues --- 0.06363 0.06767 0.07431 0.07557 0.08355 Eigenvalues --- 0.08677 0.09070 0.09578 0.12349 0.12617 Eigenvalues --- 0.13030 0.16708 0.16794 0.22450 0.26613 Eigenvalues --- 0.28193 0.28763 0.30285 0.31510 0.31652 Eigenvalues --- 0.31995 0.32170 0.32474 0.33355 0.33861 Eigenvalues --- 0.35045 0.36431 0.37615 0.39239 0.40294 Eigenvalues --- 0.40749 0.44377 0.47397 0.49769 0.59015 Eigenvalues --- 0.71801 1.19058 1.20260 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.32829 0.31900 0.28681 0.25109 0.23865 R16 A47 D60 D72 D65 1 0.23645 0.21687 -0.20132 -0.19161 0.18479 RFO step: Lambda0=3.318723713D-04 Lambda=-4.46151008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08083973 RMS(Int)= 0.00556639 Iteration 2 RMS(Cart)= 0.00684950 RMS(Int)= 0.00205062 Iteration 3 RMS(Cart)= 0.00002614 RMS(Int)= 0.00205053 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00205053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79816 0.00650 0.00000 0.01099 0.00720 2.80535 R2 2.88336 -0.00232 0.00000 -0.00091 -0.00111 2.88224 R3 2.13184 0.00031 0.00000 -0.00181 -0.00181 2.13004 R4 2.11152 0.00233 0.00000 -0.00071 0.00202 2.11354 R5 2.64283 -0.00627 0.00000 -0.00365 -0.00391 2.63892 R6 2.07988 0.00128 0.00000 0.00164 0.00164 2.08153 R7 4.52235 0.00293 0.00000 -0.03812 -0.03930 4.48305 R8 2.82918 0.00027 0.00000 -0.00741 -0.00660 2.82259 R9 2.64779 -0.01222 0.00000 -0.00688 -0.00522 2.64257 R10 2.08376 -0.00155 0.00000 0.00022 0.00022 2.08398 R11 4.53010 0.00131 0.00000 0.02200 0.02234 4.55244 R12 2.12669 -0.00034 0.00000 0.00034 0.00034 2.12703 R13 2.12291 -0.00058 0.00000 0.00022 0.00022 2.12313 R14 4.48530 0.00277 0.00000 -0.20557 -0.20428 4.28101 R15 2.07858 0.00022 0.00000 0.00095 0.00095 2.07953 R16 2.63507 0.00557 0.00000 0.00160 0.00308 2.63815 R17 2.08112 -0.00058 0.00000 -0.00041 -0.00041 2.08071 R18 2.64502 0.00586 0.00000 0.00784 0.00627 2.65129 R19 2.80584 0.00154 0.00000 0.00497 0.00473 2.81057 R20 2.05934 0.00227 0.00000 0.00485 0.00379 2.06313 R21 2.81683 -0.00042 0.00000 -0.00094 -0.00092 2.81592 R22 2.04730 0.00585 0.00000 0.00544 0.00507 2.05237 R23 2.30665 -0.00032 0.00000 -0.00004 -0.00004 2.30661 R24 2.66215 0.00054 0.00000 -0.00065 -0.00027 2.66188 R25 2.30590 -0.00047 0.00000 0.00031 0.00031 2.30621 R26 2.66886 -0.00061 0.00000 -0.00324 -0.00304 2.66582 A1 1.95397 0.00102 0.00000 0.02243 0.01779 1.97177 A2 1.86914 0.00013 0.00000 -0.00049 0.00151 1.87065 A3 1.91043 -0.00025 0.00000 0.00690 0.00346 1.91389 A4 1.88250 -0.00072 0.00000 0.01051 0.01058 1.89308 A5 1.98389 -0.00092 0.00000 -0.04035 -0.03371 1.95018 A6 1.85760 0.00078 0.00000 0.00216 0.00133 1.85893 A7 2.05359 -0.00149 0.00000 0.01990 0.02159 2.07518 A8 2.03691 0.00105 0.00000 -0.00506 -0.00657 2.03035 A9 1.40673 0.00005 0.00000 0.01928 0.01538 1.42211 A10 2.10536 0.00078 0.00000 -0.00773 -0.00778 2.09758 A11 2.18508 0.00018 0.00000 -0.00469 -0.00522 2.17986 A12 1.48919 -0.00066 0.00000 -0.02984 -0.02763 1.46157 A13 2.11930 0.00072 0.00000 -0.01047 -0.01147 2.10783 A14 2.01680 0.00084 0.00000 0.00366 0.00442 2.02122 A15 1.42528 0.00307 0.00000 0.00944 0.00713 1.43241 A16 2.11141 -0.00187 0.00000 -0.00531 -0.00572 2.10569 A17 2.12182 -0.00131 0.00000 0.01590 0.01734 2.13915 A18 1.38737 -0.00040 0.00000 0.01805 0.01822 1.40560 A19 1.97552 -0.00110 0.00000 0.01731 0.01137 1.98689 A20 1.90079 -0.00013 0.00000 0.00077 0.00165 1.90244 A21 1.91710 0.00055 0.00000 -0.00699 -0.00429 1.91282 A22 1.88864 0.00073 0.00000 -0.00953 -0.00620 1.88243 A23 1.91997 0.00057 0.00000 -0.00409 -0.00383 1.91614 A24 1.85777 -0.00061 0.00000 0.00164 0.00071 1.85848 A25 1.54815 0.00095 0.00000 0.10794 0.10272 1.65087 A26 2.10919 0.00097 0.00000 -0.00282 -0.00122 2.10796 A27 2.05551 -0.00153 0.00000 0.00858 0.00557 2.06108 A28 2.10576 0.00068 0.00000 -0.00571 -0.00422 2.10153 A29 2.07122 0.00290 0.00000 -0.00102 -0.00213 2.06909 A30 2.09914 -0.00173 0.00000 0.00131 0.00173 2.10087 A31 2.10041 -0.00111 0.00000 0.00029 0.00094 2.10134 A32 1.87340 -0.00086 0.00000 -0.00375 -0.00306 1.87034 A33 2.18012 0.00145 0.00000 0.01357 0.01219 2.19231 A34 2.12619 -0.00046 0.00000 -0.01893 -0.01821 2.10797 A35 1.86980 -0.00079 0.00000 -0.00086 -0.00086 1.86894 A36 2.16413 0.00044 0.00000 0.03169 0.03049 2.19462 A37 2.14121 0.00093 0.00000 -0.02147 -0.01998 2.12123 A38 2.35266 0.00008 0.00000 -0.00115 -0.00110 2.35156 A39 1.89748 0.00053 0.00000 0.00309 0.00280 1.90028 A40 2.03277 -0.00060 0.00000 -0.00148 -0.00144 2.03134 A41 2.35783 0.00023 0.00000 -0.00350 -0.00320 2.35463 A42 1.89805 0.00002 0.00000 0.00332 0.00268 1.90073 A43 2.02695 -0.00022 0.00000 0.00039 0.00070 2.02764 A44 1.16182 0.00103 0.00000 -0.02782 -0.02751 1.13431 A45 0.92718 0.00112 0.00000 0.03135 0.03013 0.95731 A46 1.11294 -0.00023 0.00000 0.02688 0.02701 1.13995 A47 1.93373 0.00036 0.00000 -0.00323 -0.01441 1.91932 A48 1.88478 0.00113 0.00000 -0.00077 -0.00083 1.88395 D1 -0.83975 0.00126 0.00000 0.13344 0.13404 -0.70571 D2 2.73510 0.00026 0.00000 0.11891 0.11873 2.85383 D3 1.34100 0.00125 0.00000 0.14146 0.14045 1.48146 D4 1.22023 0.00104 0.00000 0.15854 0.15827 1.37851 D5 -1.48810 0.00004 0.00000 0.14401 0.14296 -1.34513 D6 -2.88220 0.00103 0.00000 0.16656 0.16469 -2.71751 D7 -3.05590 0.00190 0.00000 0.16430 0.16240 -2.89350 D8 0.51896 0.00090 0.00000 0.14976 0.14709 0.66605 D9 -0.87514 0.00189 0.00000 0.17231 0.16881 -0.70633 D10 0.37863 -0.00050 0.00000 -0.17804 -0.17904 0.19959 D11 2.48008 -0.00037 0.00000 -0.17834 -0.17832 2.30175 D12 -1.77484 -0.00087 0.00000 -0.17984 -0.17893 -1.95378 D13 -1.67338 -0.00079 0.00000 -0.19686 -0.19826 -1.87164 D14 0.42807 -0.00067 0.00000 -0.19716 -0.19755 0.23052 D15 2.45633 -0.00116 0.00000 -0.19866 -0.19816 2.25818 D16 2.55454 -0.00074 0.00000 -0.18253 -0.18690 2.36764 D17 -1.62720 -0.00062 0.00000 -0.18283 -0.18619 -1.81338 D18 0.40107 -0.00111 0.00000 -0.18433 -0.18680 0.21427 D19 0.86914 -0.00185 0.00000 -0.12509 -0.12908 0.74007 D20 -1.32999 -0.00231 0.00000 -0.12990 -0.13008 -1.46007 D21 2.88359 -0.00141 0.00000 -0.12110 -0.12488 2.75871 D22 -2.66479 -0.00105 0.00000 -0.02783 -0.02922 -2.69401 D23 0.64651 -0.00194 0.00000 -0.02766 -0.02964 0.61687 D24 0.02582 0.00003 0.00000 -0.01163 -0.01259 0.01322 D25 -2.94607 -0.00085 0.00000 -0.01146 -0.01302 -2.95909 D26 1.90306 -0.00007 0.00000 -0.06713 -0.06437 1.83869 D27 -1.06882 -0.00095 0.00000 -0.06695 -0.06480 -1.13362 D28 0.44002 -0.00087 0.00000 -0.05853 -0.06202 0.37800 D29 -2.17485 0.00022 0.00000 0.08391 0.08203 -2.09282 D30 2.48776 -0.00264 0.00000 -0.02110 -0.02538 2.46238 D31 -0.12710 -0.00156 0.00000 0.12134 0.11866 -0.00844 D32 -1.62075 -0.00209 0.00000 -0.05673 -0.05863 -1.67939 D33 2.04757 -0.00100 0.00000 0.08572 0.08541 2.13298 D34 0.24453 0.00045 0.00000 0.14786 0.14677 0.39130 D35 -1.86381 0.00080 0.00000 0.14245 0.14175 -1.72206 D36 2.39643 0.00080 0.00000 0.14809 0.14643 2.54286 D37 3.10483 -0.00103 0.00000 0.10047 0.10076 -3.07760 D38 0.99648 -0.00068 0.00000 0.09507 0.09574 1.09222 D39 -1.02646 -0.00068 0.00000 0.10070 0.10042 -0.92604 D40 -1.88553 -0.00008 0.00000 0.12518 0.12421 -1.76132 D41 2.28931 0.00028 0.00000 0.11978 0.11919 2.40850 D42 0.26636 0.00028 0.00000 0.12541 0.12387 0.39024 D43 -0.48374 -0.00143 0.00000 -0.04751 -0.04561 -0.52935 D44 2.82592 -0.00170 0.00000 -0.05141 -0.04937 2.77654 D45 2.95428 -0.00033 0.00000 0.00106 0.00108 2.95536 D46 -0.01925 -0.00059 0.00000 -0.00283 -0.00269 -0.02194 D47 1.26402 0.00239 0.00000 -0.03052 -0.03165 1.23237 D48 -1.70951 0.00213 0.00000 -0.03442 -0.03542 -1.74493 D49 1.89152 0.00016 0.00000 0.05604 0.05322 1.94474 D50 -0.23607 -0.00237 0.00000 0.05922 0.05855 -0.17751 D51 -2.33090 0.00026 0.00000 0.05238 0.05122 -2.27968 D52 -0.59081 0.00043 0.00000 0.08003 0.08328 -0.50752 D53 -0.08747 0.00147 0.00000 0.22152 0.22459 0.13712 D54 0.03101 0.00073 0.00000 -0.01606 -0.01505 0.01596 D55 3.00441 0.00093 0.00000 -0.01206 -0.01121 2.99321 D56 -2.94122 -0.00018 0.00000 -0.01618 -0.01578 -2.95700 D57 0.03218 0.00002 0.00000 -0.01218 -0.01193 0.02025 D58 0.04425 -0.00054 0.00000 -0.01366 -0.01339 0.03086 D59 2.71113 0.00085 0.00000 -0.00239 -0.00027 2.71086 D60 -2.62714 -0.00059 0.00000 0.01180 0.01147 -2.61567 D61 0.03974 0.00081 0.00000 0.02307 0.02460 0.06433 D62 3.12506 -0.00052 0.00000 0.01340 0.01327 3.13833 D63 -0.04781 0.00053 0.00000 0.02251 0.02227 -0.02554 D64 -0.46907 0.00016 0.00000 -0.00064 -0.00047 -0.46954 D65 2.64124 0.00121 0.00000 0.00847 0.00853 2.64977 D66 -1.81968 0.00234 0.00000 -0.07437 -0.07005 -1.88973 D67 1.85592 0.00228 0.00000 -0.05100 -0.04740 1.80852 D68 3.14146 -0.00032 0.00000 -0.02299 -0.02292 3.11854 D69 -0.02670 0.00036 0.00000 0.00027 0.00014 -0.02656 D70 0.46690 -0.00154 0.00000 -0.05177 -0.05195 0.41495 D71 -2.70126 -0.00085 0.00000 -0.02851 -0.02889 -2.73015 D72 2.00580 -0.00164 0.00000 -0.04903 -0.05068 1.95511 D73 1.56114 -0.00299 0.00000 -0.17637 -0.17736 1.38378 D74 -1.68144 -0.00051 0.00000 -0.02751 -0.02807 -1.70950 D75 -2.12610 -0.00186 0.00000 -0.15485 -0.15474 -2.28083 D76 -0.00338 -0.00003 0.00000 0.01382 0.01382 0.01044 D77 3.11715 0.00052 0.00000 0.03225 0.03210 -3.13393 D78 0.03077 -0.00026 0.00000 -0.02213 -0.02203 0.00874 D79 -3.13542 0.00058 0.00000 -0.01506 -0.01501 3.13275 Item Value Threshold Converged? Maximum Force 0.012223 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.326524 0.001800 NO RMS Displacement 0.079945 0.001200 NO Predicted change in Energy=-4.191821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436740 0.571465 0.363043 2 6 0 0.332306 -0.006729 -0.443026 3 6 0 0.175405 2.697402 -0.173894 4 6 0 1.424887 2.096522 0.381735 5 1 0 1.307433 0.200459 1.419518 6 1 0 2.416119 0.169246 0.002582 7 1 0 1.535331 2.450882 1.444350 8 1 0 2.316714 2.487180 -0.178899 9 6 0 -0.934580 0.575906 -0.368011 10 1 0 -1.838991 -0.013548 -0.581435 11 6 0 -1.013021 1.961866 -0.219989 12 1 0 -1.983504 2.476310 -0.296492 13 1 0 0.157784 3.798404 -0.234190 14 1 0 0.439148 -1.064725 -0.730302 15 6 0 0.781846 2.278924 -2.230285 16 6 0 0.951464 0.888276 -2.306086 17 6 0 -0.144068 0.359968 -3.166990 18 6 0 -0.441834 2.614730 -3.006085 19 1 0 1.581945 3.010997 -2.104390 20 1 0 1.891858 0.356777 -2.193343 21 8 0 -0.458607 -0.746756 -3.574549 22 8 0 -1.042029 3.645290 -3.265078 23 8 0 -0.969179 1.430741 -3.562976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484530 0.000000 3 C 2.529600 2.722016 0.000000 4 C 1.525218 2.509507 1.493648 0.000000 5 H 1.127166 2.112550 3.170989 2.164681 0.000000 6 H 1.118435 2.138179 3.382827 2.200157 1.799407 7 H 2.170520 3.324050 2.128118 1.125575 2.262070 8 H 2.176700 3.198002 2.151609 1.123512 2.966931 9 C 2.481454 1.396456 2.402185 2.905421 2.891857 10 H 3.459002 2.175715 3.401930 4.004121 3.734916 11 C 2.876538 2.394789 1.398390 2.514677 3.342909 12 H 3.970074 3.398519 2.173660 3.495906 4.353671 13 H 3.522152 3.814854 1.102793 2.209370 4.123306 14 H 2.206288 1.101498 3.812184 3.493105 2.641275 15 C 3.173272 2.936084 2.184408 2.696186 4.232885 16 C 2.731321 2.157635 2.901973 2.984689 3.805251 17 C 3.873606 2.789513 3.811074 4.250963 4.813352 18 C 4.365203 3.747081 2.899849 3.902629 5.336160 19 H 3.472842 3.664478 2.409048 2.653630 4.515795 20 H 2.605443 2.372330 3.535945 3.142578 3.663161 21 O 4.564502 3.313551 4.881460 5.223405 5.381154 22 O 5.362458 4.815601 3.454859 4.667290 6.271544 23 O 4.684060 3.673455 3.794783 4.662141 5.614427 6 7 8 9 10 6 H 0.000000 7 H 2.839075 0.000000 8 H 2.327152 1.801892 0.000000 9 C 3.395570 3.591747 3.776194 0.000000 10 H 4.298890 4.643627 4.866781 1.100439 0.000000 11 C 3.875826 3.082736 3.371169 1.396047 2.171434 12 H 4.976814 3.925987 4.301839 2.171841 2.510273 13 H 4.280997 2.555572 2.526528 3.405240 4.317252 14 H 2.442993 4.276706 4.055283 2.170265 2.513375 15 C 3.479552 3.755030 2.570481 3.051959 3.852651 16 C 2.827043 4.104682 2.990874 2.722292 3.402110 17 C 4.078863 5.334488 4.416919 2.916474 3.114060 18 C 4.816676 4.872617 3.952067 3.370317 3.839117 19 H 3.634657 3.592973 2.126449 3.908654 4.813530 20 H 2.265415 4.212505 2.962618 3.371736 4.081007 21 O 4.679634 6.276148 5.448962 3.501124 3.376653 22 O 5.892306 5.499827 4.706046 4.222044 4.606971 23 O 5.075905 5.690920 4.833749 3.307528 3.425219 11 12 13 14 15 11 C 0.000000 12 H 1.101064 0.000000 13 H 2.178041 2.517325 0.000000 14 H 3.395507 4.312350 4.896460 0.000000 15 C 2.713552 3.380189 2.585086 3.680676 0.000000 16 C 3.060000 3.895429 3.659444 2.561206 1.403003 17 C 3.464964 4.012754 4.529379 2.882246 2.327472 18 C 2.918017 3.120546 3.073114 4.415168 1.487288 19 H 3.374240 4.033214 2.479092 4.450349 1.091760 20 H 3.861186 4.807171 4.323204 2.504300 2.219941 21 O 4.347077 4.843462 5.674189 2.999469 3.535606 22 O 3.479558 3.326468 3.263322 5.550064 2.502853 23 O 3.385200 3.576589 4.237533 4.029240 2.358297 16 17 18 19 20 16 C 0.000000 17 C 1.490120 0.000000 18 C 2.326353 2.280024 0.000000 19 H 2.223540 3.337094 2.250725 0.000000 20 H 1.086067 2.256766 3.347390 2.673732 0.000000 21 O 2.504123 1.220605 3.409255 4.521717 2.941122 22 O 3.534799 3.407242 1.220396 2.938497 4.535485 23 O 2.358582 1.408605 1.410691 3.336602 3.348854 21 22 23 21 O 0.000000 22 O 4.441421 0.000000 23 O 2.236584 2.235683 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 -2.415604 0.795559 -0.435906 2 6 0 -1.280681 1.322593 0.362852 3 6 0 -1.343137 -1.395609 0.233032 4 6 0 -2.356631 -0.716292 -0.628562 5 1 0 -3.361473 1.047621 0.122933 6 1 0 -2.470538 1.335875 -1.413626 7 1 0 -3.364465 -1.155985 -0.388016 8 1 0 -2.156071 -0.950956 -1.708835 9 6 0 -0.844790 0.599287 1.475020 10 1 0 -0.334003 1.103026 2.309471 11 6 0 -0.886872 -0.794628 1.410376 12 1 0 -0.425844 -1.403333 2.203644 13 1 0 -1.228892 -2.481042 0.075128 14 1 0 -1.105070 2.408456 0.304886 15 6 0 0.310465 -0.718668 -1.023547 16 6 0 0.251136 0.683057 -1.015523 17 6 0 1.435769 1.166949 -0.252011 18 6 0 1.505394 -1.111907 -0.230117 19 1 0 -0.073303 -1.366665 -1.813965 20 1 0 -0.232866 1.301861 -1.765434 21 8 0 1.879279 2.266005 0.039967 22 8 0 2.019843 -2.172970 0.084290 23 8 0 2.163656 0.054352 0.213259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542171 0.8560260 0.6505743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4405347687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.008871 -0.001402 0.010995 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.503640352194E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.000768838 0.003518701 0.003027418 2 6 -0.009045595 -0.000851260 0.002063729 3 6 -0.004016033 -0.006871482 -0.001089768 4 6 0.000188521 -0.000668612 0.000647044 5 1 0.000593921 -0.000522522 0.000124472 6 1 0.002882396 0.002471972 -0.000392260 7 1 -0.000225847 -0.000249486 -0.000074159 8 1 0.000178645 0.000311322 0.001212957 9 6 0.003947446 -0.003123672 -0.001962879 10 1 0.000010515 0.000072323 -0.000213389 11 6 0.007385246 0.008241418 0.001548805 12 1 0.000339980 -0.000196972 0.000127544 13 1 -0.001060679 -0.001167004 0.000091225 14 1 -0.000530844 -0.000493531 -0.000913332 15 6 0.000170832 0.001882177 0.000245517 16 6 -0.003006294 -0.001782983 -0.003361594 17 6 -0.000412337 -0.000216503 0.001434411 18 6 -0.000428639 0.000247509 -0.001984490 19 1 -0.000489394 0.001898760 0.000447412 20 1 0.004290768 -0.002923184 -0.001261221 21 8 0.000209696 0.000360051 -0.000393507 22 8 -0.000103029 -0.000339868 0.000251192 23 8 -0.000110436 0.000402849 0.000424874 ------------------------------------------------------------------- Cartesian Forces: Max 0.009045595 RMS 0.002456912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008488842 RMS 0.001150422 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.15920 0.00193 0.00484 0.00886 0.01024 Eigenvalues --- 0.01208 0.01361 0.01672 0.02031 0.02304 Eigenvalues --- 0.02466 0.02664 0.02968 0.03359 0.03665 Eigenvalues --- 0.03931 0.04135 0.04313 0.04405 0.04619 Eigenvalues --- 0.04878 0.05009 0.05462 0.06094 0.06189 Eigenvalues --- 0.06412 0.06904 0.07443 0.07572 0.08400 Eigenvalues --- 0.08759 0.09095 0.09605 0.12360 0.12889 Eigenvalues --- 0.13154 0.16737 0.16984 0.22500 0.27021 Eigenvalues --- 0.28444 0.28939 0.30353 0.31561 0.31686 Eigenvalues --- 0.31998 0.32190 0.32480 0.33438 0.34014 Eigenvalues --- 0.35096 0.36608 0.37756 0.39346 0.40349 Eigenvalues --- 0.40991 0.44619 0.47533 0.49958 0.59633 Eigenvalues --- 0.71913 1.19058 1.20262 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.32559 0.31799 0.28221 0.25148 0.24063 R16 D60 D72 A47 D73 1 0.23639 -0.20214 -0.20132 0.20048 -0.19517 RFO step: Lambda0=1.181046592D-04 Lambda=-1.28611728D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03178361 RMS(Int)= 0.00082233 Iteration 2 RMS(Cart)= 0.00100087 RMS(Int)= 0.00030344 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00030344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80535 0.00340 0.00000 0.00951 0.00898 2.81433 R2 2.88224 -0.00174 0.00000 -0.00599 -0.00600 2.87625 R3 2.13004 0.00022 0.00000 -0.00093 -0.00093 2.12911 R4 2.11354 0.00218 0.00000 0.00556 0.00589 2.11943 R5 2.63892 -0.00498 0.00000 -0.00407 -0.00408 2.63484 R6 2.08153 0.00066 0.00000 0.00092 0.00092 2.08245 R7 4.48305 0.00225 0.00000 0.02596 0.02594 4.50899 R8 2.82259 -0.00041 0.00000 -0.00517 -0.00515 2.81744 R9 2.64257 -0.00849 0.00000 -0.01230 -0.01201 2.63057 R10 2.08398 -0.00115 0.00000 -0.00063 -0.00063 2.08335 R11 4.55244 0.00046 0.00000 0.00734 0.00730 4.55974 R12 2.12703 -0.00017 0.00000 0.00078 0.00078 2.12781 R13 2.12313 -0.00036 0.00000 -0.00143 -0.00143 2.12171 R14 4.28101 0.00181 0.00000 -0.05535 -0.05511 4.22591 R15 2.07953 -0.00001 0.00000 -0.00035 -0.00035 2.07918 R16 2.63815 0.00251 0.00000 0.00043 0.00073 2.63888 R17 2.08071 -0.00040 0.00000 -0.00045 -0.00045 2.08025 R18 2.65129 0.00254 0.00000 0.00982 0.00951 2.66080 R19 2.81057 0.00105 0.00000 0.00410 0.00406 2.81463 R20 2.06313 0.00080 0.00000 0.00294 0.00268 2.06581 R21 2.81592 -0.00040 0.00000 -0.00211 -0.00209 2.81383 R22 2.05237 0.00362 0.00000 0.01154 0.01146 2.06383 R23 2.30661 -0.00025 0.00000 -0.00010 -0.00010 2.30651 R24 2.66188 0.00028 0.00000 0.00038 0.00041 2.66229 R25 2.30621 -0.00029 0.00000 0.00004 0.00004 2.30625 R26 2.66582 -0.00039 0.00000 -0.00196 -0.00196 2.66386 A1 1.97177 0.00036 0.00000 0.00649 0.00578 1.97755 A2 1.87065 0.00014 0.00000 0.00119 0.00169 1.87235 A3 1.91389 -0.00012 0.00000 0.00527 0.00462 1.91851 A4 1.89308 -0.00032 0.00000 0.00891 0.00864 1.90172 A5 1.95018 -0.00034 0.00000 -0.01885 -0.01769 1.93249 A6 1.85893 0.00030 0.00000 -0.00264 -0.00275 1.85618 A7 2.07518 -0.00084 0.00000 0.00759 0.00778 2.08296 A8 2.03035 0.00059 0.00000 0.00294 0.00268 2.03302 A9 1.42211 -0.00001 0.00000 0.00240 0.00185 1.42395 A10 2.09758 0.00047 0.00000 -0.00300 -0.00305 2.09452 A11 2.17986 0.00023 0.00000 -0.00173 -0.00174 2.17812 A12 1.46157 -0.00052 0.00000 -0.01687 -0.01662 1.44494 A13 2.10783 0.00076 0.00000 0.00257 0.00226 2.11009 A14 2.02122 0.00026 0.00000 0.00376 0.00387 2.02508 A15 1.43241 0.00139 0.00000 0.01321 0.01281 1.44521 A16 2.10569 -0.00122 0.00000 -0.01248 -0.01242 2.09327 A17 2.13915 -0.00044 0.00000 0.00466 0.00502 2.14417 A18 1.40560 -0.00029 0.00000 0.00182 0.00172 1.40732 A19 1.98689 -0.00091 0.00000 -0.00391 -0.00471 1.98218 A20 1.90244 -0.00014 0.00000 0.00006 0.00007 1.90251 A21 1.91282 0.00068 0.00000 0.00655 0.00699 1.91981 A22 1.88243 0.00042 0.00000 -0.00259 -0.00221 1.88022 A23 1.91614 0.00034 0.00000 0.00215 0.00225 1.91839 A24 1.85848 -0.00039 0.00000 -0.00237 -0.00249 1.85599 A25 1.65087 0.00032 0.00000 0.04307 0.04237 1.69324 A26 2.10796 0.00042 0.00000 0.00389 0.00410 2.11207 A27 2.06108 -0.00076 0.00000 -0.00077 -0.00120 2.05989 A28 2.10153 0.00040 0.00000 -0.00241 -0.00220 2.09934 A29 2.06909 0.00159 0.00000 -0.00297 -0.00308 2.06601 A30 2.10087 -0.00081 0.00000 0.01147 0.01152 2.11239 A31 2.10134 -0.00076 0.00000 -0.00834 -0.00827 2.09307 A32 1.87034 -0.00055 0.00000 -0.00444 -0.00435 1.86599 A33 2.19231 0.00079 0.00000 0.00904 0.00886 2.20117 A34 2.10797 -0.00008 0.00000 -0.00872 -0.00867 2.09931 A35 1.86894 -0.00019 0.00000 0.00102 0.00091 1.86985 A36 2.19462 -0.00013 0.00000 -0.00049 -0.00059 2.19403 A37 2.12123 0.00059 0.00000 -0.00587 -0.00570 2.11552 A38 2.35156 0.00008 0.00000 0.00078 0.00079 2.35235 A39 1.90028 0.00024 0.00000 0.00094 0.00092 1.90120 A40 2.03134 -0.00031 0.00000 -0.00171 -0.00170 2.02964 A41 2.35463 0.00013 0.00000 -0.00208 -0.00204 2.35259 A42 1.90073 0.00000 0.00000 0.00219 0.00208 1.90281 A43 2.02764 -0.00012 0.00000 0.00003 0.00007 2.02772 A44 1.13431 0.00040 0.00000 -0.01182 -0.01168 1.12263 A45 0.95731 0.00066 0.00000 0.00775 0.00731 0.96462 A46 1.13995 -0.00060 0.00000 -0.01937 -0.01902 1.12093 A47 1.91932 -0.00012 0.00000 -0.03598 -0.03676 1.88256 A48 1.88395 0.00052 0.00000 0.00095 0.00090 1.88484 D1 -0.70571 0.00063 0.00000 0.05236 0.05268 -0.65303 D2 2.85383 -0.00003 0.00000 0.03454 0.03464 2.88847 D3 1.48146 0.00072 0.00000 0.05330 0.05338 1.53483 D4 1.37851 0.00054 0.00000 0.06803 0.06804 1.44655 D5 -1.34513 -0.00012 0.00000 0.05021 0.05000 -1.29514 D6 -2.71751 0.00063 0.00000 0.06897 0.06874 -2.64877 D7 -2.89350 0.00091 0.00000 0.06825 0.06809 -2.82541 D8 0.66605 0.00025 0.00000 0.05043 0.05004 0.71609 D9 -0.70633 0.00100 0.00000 0.06919 0.06878 -0.63755 D10 0.19959 -0.00005 0.00000 -0.07158 -0.07150 0.12809 D11 2.30175 -0.00020 0.00000 -0.07743 -0.07736 2.22440 D12 -1.95378 -0.00036 0.00000 -0.07659 -0.07639 -2.03017 D13 -1.87164 -0.00023 0.00000 -0.08297 -0.08308 -1.95472 D14 0.23052 -0.00038 0.00000 -0.08882 -0.08893 0.14159 D15 2.25818 -0.00054 0.00000 -0.08798 -0.08797 2.17021 D16 2.36764 -0.00020 0.00000 -0.07433 -0.07477 2.29287 D17 -1.81338 -0.00036 0.00000 -0.08018 -0.08063 -1.89401 D18 0.21427 -0.00052 0.00000 -0.07934 -0.07966 0.13461 D19 0.74007 -0.00097 0.00000 -0.05347 -0.05464 0.68543 D20 -1.46007 -0.00110 0.00000 -0.05210 -0.05270 -1.51277 D21 2.75871 -0.00071 0.00000 -0.05086 -0.05182 2.70688 D22 -2.69401 -0.00057 0.00000 -0.00876 -0.00900 -2.70301 D23 0.61687 -0.00102 0.00000 -0.01328 -0.01359 0.60328 D24 0.01322 0.00012 0.00000 0.01134 0.01121 0.02443 D25 -2.95909 -0.00033 0.00000 0.00683 0.00662 -2.95247 D26 1.83869 -0.00003 0.00000 -0.01707 -0.01669 1.82200 D27 -1.13362 -0.00048 0.00000 -0.02159 -0.02129 -1.15491 D28 0.37800 -0.00039 0.00000 -0.02894 -0.02948 0.34852 D29 -2.09282 -0.00009 0.00000 0.02373 0.02363 -2.06919 D30 2.46238 -0.00139 0.00000 -0.01820 -0.01890 2.44348 D31 -0.00844 -0.00109 0.00000 0.03447 0.03420 0.02577 D32 -1.67939 -0.00111 0.00000 -0.03532 -0.03570 -1.71509 D33 2.13298 -0.00081 0.00000 0.01735 0.01741 2.15039 D34 0.39130 0.00009 0.00000 0.06297 0.06278 0.45409 D35 -1.72206 0.00055 0.00000 0.06725 0.06726 -1.65480 D36 2.54286 0.00059 0.00000 0.07037 0.07026 2.61312 D37 -3.07760 -0.00077 0.00000 0.04051 0.04040 -3.03720 D38 1.09222 -0.00031 0.00000 0.04480 0.04488 1.13710 D39 -0.92604 -0.00027 0.00000 0.04791 0.04787 -0.87817 D40 -1.76132 -0.00043 0.00000 0.04866 0.04821 -1.71311 D41 2.40850 0.00003 0.00000 0.05294 0.05269 2.46119 D42 0.39024 0.00007 0.00000 0.05606 0.05569 0.44593 D43 -0.52935 -0.00085 0.00000 -0.02443 -0.02413 -0.55348 D44 2.77654 -0.00088 0.00000 -0.02468 -0.02443 2.75211 D45 2.95536 -0.00024 0.00000 -0.00409 -0.00406 2.95130 D46 -0.02194 -0.00028 0.00000 -0.00435 -0.00436 -0.02630 D47 1.23237 0.00136 0.00000 -0.00066 -0.00071 1.23166 D48 -1.74493 0.00132 0.00000 -0.00092 -0.00101 -1.74594 D49 1.94474 0.00055 0.00000 0.01526 0.01494 1.95968 D50 -0.17751 -0.00120 0.00000 0.00231 0.00233 -0.17518 D51 -2.27968 0.00052 0.00000 0.01527 0.01524 -2.26443 D52 -0.50752 0.00043 0.00000 0.03798 0.03854 -0.46898 D53 0.13712 0.00048 0.00000 0.07136 0.07109 0.20821 D54 0.01596 0.00042 0.00000 -0.00409 -0.00402 0.01194 D55 2.99321 0.00045 0.00000 -0.00190 -0.00180 2.99140 D56 -2.95700 -0.00003 0.00000 -0.00922 -0.00921 -2.96621 D57 0.02025 0.00000 0.00000 -0.00704 -0.00700 0.01325 D58 0.03086 -0.00041 0.00000 -0.01915 -0.01907 0.01179 D59 2.71086 0.00034 0.00000 -0.03238 -0.03223 2.67863 D60 -2.61567 -0.00064 0.00000 -0.00750 -0.00738 -2.62305 D61 0.06433 0.00010 0.00000 -0.02074 -0.02054 0.04380 D62 3.13833 -0.00034 0.00000 0.00854 0.00853 -3.13633 D63 -0.02554 0.00035 0.00000 0.01733 0.01727 -0.00828 D64 -0.46954 0.00018 0.00000 0.00356 0.00354 -0.46600 D65 2.64977 0.00088 0.00000 0.01235 0.01228 2.66205 D66 -1.88973 0.00136 0.00000 -0.01668 -0.01632 -1.90605 D67 1.80852 0.00116 0.00000 -0.00563 -0.00524 1.80327 D68 3.11854 -0.00007 0.00000 0.01196 0.01196 3.13050 D69 -0.02656 0.00034 0.00000 0.01495 0.01492 -0.01164 D70 0.41495 -0.00056 0.00000 0.02290 0.02287 0.43782 D71 -2.73015 -0.00015 0.00000 0.02588 0.02583 -2.70432 D72 1.95511 -0.00066 0.00000 0.00522 0.00513 1.96024 D73 1.38378 -0.00118 0.00000 -0.03256 -0.03232 1.35146 D74 -1.70950 -0.00004 0.00000 -0.00787 -0.00790 -1.71740 D75 -2.28083 -0.00055 0.00000 -0.04564 -0.04535 -2.32618 D76 0.01044 -0.00011 0.00000 -0.00404 -0.00404 0.00640 D77 -3.13393 0.00021 0.00000 -0.00167 -0.00170 -3.13563 D78 0.00874 -0.00013 0.00000 -0.00777 -0.00778 0.00096 D79 3.13275 0.00043 0.00000 -0.00087 -0.00091 3.13184 Item Value Threshold Converged? Maximum Force 0.008489 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.151250 0.001800 NO RMS Displacement 0.031627 0.001200 NO Predicted change in Energy=-6.835005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450563 0.584688 0.348545 2 6 0 0.333769 -0.004770 -0.440928 3 6 0 0.174507 2.691678 -0.186791 4 6 0 1.410219 2.105100 0.406334 5 1 0 1.372096 0.176339 1.395679 6 1 0 2.434144 0.228874 -0.056235 7 1 0 1.462953 2.432689 1.482323 8 1 0 2.317136 2.532729 -0.098861 9 6 0 -0.932012 0.575950 -0.372922 10 1 0 -1.837909 -0.013381 -0.579316 11 6 0 -1.010786 1.963284 -0.234633 12 1 0 -1.984724 2.469237 -0.319900 13 1 0 0.147744 3.791412 -0.259509 14 1 0 0.439662 -1.063658 -0.727141 15 6 0 0.797199 2.265292 -2.226810 16 6 0 0.945699 0.867444 -2.307600 17 6 0 -0.170758 0.355606 -3.149448 18 6 0 -0.422369 2.617243 -3.006046 19 1 0 1.604006 2.993153 -2.107153 20 1 0 1.887162 0.320468 -2.222626 21 8 0 -0.514067 -0.747077 -3.544380 22 8 0 -1.003721 3.657342 -3.269933 23 8 0 -0.977346 1.439948 -3.547440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489280 0.000000 3 C 2.520775 2.713076 0.000000 4 C 1.522045 2.515581 1.490924 0.000000 5 H 1.126675 2.117557 3.203960 2.168036 0.000000 6 H 1.121554 2.148058 3.344908 2.186920 1.799656 7 H 2.168113 3.303809 2.124407 1.125988 2.259841 8 H 2.178528 3.238774 2.150315 1.122758 2.946070 9 C 2.489428 1.394296 2.394856 2.903720 2.931988 10 H 3.468812 2.176100 3.394295 4.001225 3.773689 11 C 2.880775 2.392410 1.392037 2.508429 3.395470 12 H 3.974863 3.392752 2.174736 3.490795 4.412349 13 H 3.514277 3.805064 1.102461 2.209262 4.160221 14 H 2.212705 1.101987 3.803266 3.502538 2.629333 15 C 3.143846 2.925291 2.175139 2.708302 4.220979 16 C 2.718445 2.149345 2.901792 3.018775 3.791268 17 C 3.862268 2.778579 3.788638 4.266591 4.803198 18 C 4.346543 3.745201 2.882708 3.907045 5.343529 19 H 3.443066 3.657506 2.412912 2.672790 4.500896 20 H 2.621326 2.386055 3.563769 3.213070 3.657622 21 O 4.559411 3.301706 4.855160 5.238886 5.367913 22 O 5.343977 4.816971 3.438967 4.663850 6.287274 23 O 4.669572 3.668331 3.766637 4.666392 5.617028 6 7 8 9 10 6 H 0.000000 7 H 2.857827 0.000000 8 H 2.307219 1.799939 0.000000 9 C 3.398788 3.553206 3.802770 0.000000 10 H 4.310770 4.596662 4.896724 1.100253 0.000000 11 C 3.861030 3.047567 3.379019 1.396433 2.170286 12 H 4.961364 3.890477 4.308003 2.166921 2.500448 13 H 4.237998 2.570969 2.513235 3.393808 4.303666 14 H 2.469557 4.260669 4.105319 2.166858 2.512421 15 C 3.396761 3.772124 2.628669 3.046466 3.853619 16 C 2.773424 4.132923 3.087481 2.711780 3.392829 17 C 4.045929 5.332596 4.498395 2.887413 3.085631 18 C 4.750301 4.871750 3.995467 3.370453 3.848759 19 H 3.540711 3.635705 2.180317 3.909197 4.818745 20 H 2.236253 4.285800 3.096669 3.381482 4.085104 21 O 4.670287 6.267955 5.535742 3.461680 3.329035 22 O 5.822470 5.492557 4.727424 4.229987 4.627039 23 O 5.029262 5.677949 4.892901 3.290306 3.415038 11 12 13 14 15 11 C 0.000000 12 H 1.100824 0.000000 13 H 2.164454 2.509823 0.000000 14 H 3.392454 4.304049 4.886266 0.000000 15 C 2.707174 3.378904 2.573151 3.668617 0.000000 16 C 3.053832 3.886396 3.658004 2.546190 1.408034 17 C 3.433136 3.970421 4.500883 2.873064 2.331331 18 C 2.907684 3.110987 3.040915 4.414243 1.489438 19 H 3.376996 4.043234 2.484291 4.440479 1.093177 20 H 3.879313 4.819655 4.350500 2.499508 2.229435 21 O 4.306648 4.785894 5.641476 2.991097 3.539743 22 O 3.476050 3.328160 3.225910 5.553106 2.503841 23 O 3.354055 3.534297 4.195914 4.028653 2.360988 16 17 18 19 20 16 C 0.000000 17 C 1.489014 0.000000 18 C 2.328354 2.280104 0.000000 19 H 2.234320 3.345567 2.248447 0.000000 20 H 1.092133 2.257270 3.350053 2.690122 0.000000 21 O 2.503442 1.220551 3.408352 4.532238 2.941528 22 O 3.536927 3.407316 1.220415 2.931458 4.537487 23 O 2.358616 1.408822 1.409656 3.339199 3.348697 21 22 23 21 O 0.000000 22 O 4.440044 0.000000 23 O 2.235558 2.234847 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 -2.406137 0.780259 -0.460827 2 6 0 -1.277769 1.329677 0.340971 3 6 0 -1.329149 -1.381717 0.260465 4 6 0 -2.375051 -0.736499 -0.583712 5 1 0 -3.361388 1.086472 0.052130 6 1 0 -2.424094 1.260258 -1.474317 7 1 0 -3.373609 -1.150473 -0.268507 8 1 0 -2.235472 -1.031899 -1.657883 9 6 0 -0.830978 0.629713 1.461011 10 1 0 -0.321383 1.147743 2.287156 11 6 0 -0.865577 -0.765674 1.419499 12 1 0 -0.392097 -1.350874 2.222724 13 1 0 -1.201869 -2.468579 0.126485 14 1 0 -1.102053 2.414762 0.262933 15 6 0 0.297032 -0.722547 -1.024937 16 6 0 0.251456 0.684749 -1.024759 17 6 0 1.431570 1.161790 -0.252150 18 6 0 1.497928 -1.117299 -0.237253 19 1 0 -0.088374 -1.379637 -1.808984 20 1 0 -0.211220 1.307633 -1.793331 21 8 0 1.877142 2.257909 0.047404 22 8 0 2.010688 -2.180044 0.074293 23 8 0 2.156121 0.045870 0.211021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561718 0.8601005 0.6528510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7950288258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005149 -0.001897 0.000687 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.511145464003E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000004312 -0.000630133 0.001036407 2 6 -0.002050081 -0.000557834 0.000704162 3 6 0.000452213 0.000650659 -0.002300866 4 6 -0.000323336 0.000217688 0.001244308 5 1 0.000167011 -0.000087266 0.000043657 6 1 0.000706086 0.001263857 -0.000085038 7 1 -0.000170813 -0.000047185 0.000010749 8 1 0.000186152 0.000040290 0.000336379 9 6 0.001016188 -0.001071028 -0.000085843 10 1 0.000103580 -0.000323694 -0.000300062 11 6 0.000083082 0.000877454 0.001105005 12 1 0.000432729 0.000704552 0.000004556 13 1 -0.000102485 -0.000068313 0.000241787 14 1 -0.000098743 -0.000422161 0.000072789 15 6 -0.000458816 -0.000282054 -0.000468660 16 6 -0.000098565 -0.000248575 -0.000987069 17 6 -0.000011396 0.000575175 0.000150042 18 6 0.000152477 -0.000101596 -0.000043894 19 1 -0.000561255 0.000119790 0.000613330 20 1 0.000530779 -0.000646023 -0.001147124 21 8 0.000128954 -0.000081479 -0.000366026 22 8 -0.000029739 -0.000044104 -0.000002924 23 8 -0.000058335 0.000161980 0.000224333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300866 RMS 0.000621717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788538 RMS 0.000330120 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 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 --- -0.15937 0.00091 0.00478 0.00954 0.01026 Eigenvalues --- 0.01218 0.01358 0.01674 0.02028 0.02309 Eigenvalues --- 0.02456 0.02673 0.02979 0.03353 0.03670 Eigenvalues --- 0.03930 0.04137 0.04317 0.04417 0.04622 Eigenvalues --- 0.04870 0.05024 0.05452 0.06098 0.06147 Eigenvalues --- 0.06428 0.06912 0.07446 0.07559 0.08330 Eigenvalues --- 0.08765 0.09096 0.09609 0.12361 0.12945 Eigenvalues --- 0.13179 0.16741 0.17000 0.22460 0.27125 Eigenvalues --- 0.28443 0.28978 0.30361 0.31563 0.31691 Eigenvalues --- 0.31998 0.32188 0.32479 0.33433 0.34025 Eigenvalues --- 0.35095 0.36579 0.37781 0.39335 0.40349 Eigenvalues --- 0.40987 0.44660 0.47558 0.49935 0.59669 Eigenvalues --- 0.71919 1.19058 1.20261 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.32973 0.31815 0.27919 0.25052 0.24469 R16 D60 D72 A47 D73 1 0.23748 -0.20429 -0.20151 0.19315 -0.19065 RFO step: Lambda0=1.596656739D-05 Lambda=-7.49839523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05224467 RMS(Int)= 0.00196144 Iteration 2 RMS(Cart)= 0.00228924 RMS(Int)= 0.00066164 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00066163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81433 0.00067 0.00000 -0.00491 -0.00598 2.80835 R2 2.87625 0.00043 0.00000 0.00610 0.00563 2.88187 R3 2.12911 0.00006 0.00000 -0.00118 -0.00118 2.12793 R4 2.11943 0.00042 0.00000 -0.00045 0.00031 2.11974 R5 2.63484 -0.00079 0.00000 -0.00508 -0.00493 2.62990 R6 2.08245 0.00038 0.00000 0.00232 0.00232 2.08477 R7 4.50899 0.00127 0.00000 0.02648 0.02616 4.53515 R8 2.81744 0.00029 0.00000 0.00057 0.00051 2.81794 R9 2.63057 -0.00044 0.00000 0.00377 0.00427 2.63484 R10 2.08335 -0.00008 0.00000 0.00068 0.00068 2.08403 R11 4.55974 -0.00051 0.00000 -0.03094 -0.03102 4.52873 R12 2.12781 -0.00001 0.00000 0.00016 0.00016 2.12797 R13 2.12171 0.00001 0.00000 0.00015 0.00015 2.12186 R14 4.22591 0.00113 0.00000 -0.07062 -0.07007 4.15583 R15 2.07918 0.00014 0.00000 0.00160 0.00160 2.08078 R16 2.63888 0.00179 0.00000 0.00523 0.00592 2.64479 R17 2.08025 -0.00006 0.00000 -0.00084 -0.00084 2.07942 R18 2.66080 0.00017 0.00000 -0.00128 -0.00146 2.65934 R19 2.81463 -0.00020 0.00000 -0.00241 -0.00246 2.81217 R20 2.06581 0.00031 0.00000 -0.00089 -0.00110 2.06471 R21 2.81383 -0.00004 0.00000 0.00111 0.00118 2.81501 R22 2.06383 0.00050 0.00000 -0.00424 -0.00429 2.05955 R23 2.30651 0.00016 0.00000 0.00017 0.00017 2.30668 R24 2.66229 0.00000 0.00000 0.00019 0.00019 2.66248 R25 2.30625 -0.00002 0.00000 0.00029 0.00029 2.30654 R26 2.66386 -0.00030 0.00000 -0.00194 -0.00200 2.66186 A1 1.97755 0.00030 0.00000 0.00629 0.00428 1.98182 A2 1.87235 -0.00008 0.00000 0.00311 0.00404 1.87639 A3 1.91851 -0.00009 0.00000 -0.00052 -0.00140 1.91711 A4 1.90172 -0.00004 0.00000 0.00259 0.00276 1.90448 A5 1.93249 -0.00037 0.00000 -0.01317 -0.01102 1.92147 A6 1.85618 0.00029 0.00000 0.00208 0.00171 1.85789 A7 2.08296 -0.00028 0.00000 0.01189 0.01236 2.09532 A8 2.03302 0.00009 0.00000 -0.00944 -0.00982 2.02321 A9 1.42395 0.00012 0.00000 0.01029 0.00896 1.43292 A10 2.09452 0.00020 0.00000 -0.00104 -0.00102 2.09350 A11 2.17812 -0.00015 0.00000 -0.00967 -0.00975 2.16837 A12 1.44494 0.00005 0.00000 -0.00753 -0.00668 1.43826 A13 2.11009 -0.00039 0.00000 -0.01519 -0.01550 2.09459 A14 2.02508 0.00018 0.00000 0.00563 0.00574 2.03083 A15 1.44521 0.00060 0.00000 -0.00043 -0.00109 1.44413 A16 2.09327 0.00009 0.00000 -0.00054 -0.00066 2.09261 A17 2.14417 -0.00021 0.00000 0.01565 0.01589 2.16006 A18 1.40732 0.00005 0.00000 0.01585 0.01593 1.42325 A19 1.98218 0.00003 0.00000 0.00215 -0.00032 1.98186 A20 1.90251 0.00007 0.00000 0.00054 0.00096 1.90347 A21 1.91981 -0.00012 0.00000 0.00025 0.00129 1.92110 A22 1.88022 0.00011 0.00000 -0.00318 -0.00203 1.87819 A23 1.91839 -0.00004 0.00000 -0.00194 -0.00159 1.91680 A24 1.85599 -0.00005 0.00000 0.00216 0.00178 1.85776 A25 1.69324 0.00023 0.00000 0.06130 0.05957 1.75281 A26 2.11207 -0.00033 0.00000 -0.01260 -0.01203 2.10004 A27 2.05989 -0.00008 0.00000 0.00388 0.00278 2.06267 A28 2.09934 0.00040 0.00000 0.00831 0.00884 2.10818 A29 2.06601 0.00026 0.00000 -0.00311 -0.00386 2.06214 A30 2.11239 -0.00099 0.00000 -0.02391 -0.02356 2.08883 A31 2.09307 0.00071 0.00000 0.02674 0.02712 2.12019 A32 1.86599 0.00021 0.00000 0.00426 0.00446 1.87045 A33 2.20117 0.00001 0.00000 -0.00291 -0.00269 2.19848 A34 2.09931 -0.00016 0.00000 0.00180 0.00143 2.10073 A35 1.86985 -0.00034 0.00000 -0.00469 -0.00486 1.86499 A36 2.19403 0.00018 0.00000 0.00102 0.00102 2.19505 A37 2.11552 0.00019 0.00000 -0.00844 -0.00850 2.10703 A38 2.35235 -0.00003 0.00000 -0.00096 -0.00104 2.35131 A39 1.90120 0.00016 0.00000 0.00227 0.00233 1.90353 A40 2.02964 -0.00013 0.00000 -0.00131 -0.00139 2.02825 A41 2.35259 0.00006 0.00000 0.00049 0.00053 2.35312 A42 1.90281 -0.00003 0.00000 -0.00108 -0.00116 1.90165 A43 2.02772 -0.00004 0.00000 0.00061 0.00065 2.02837 A44 1.12263 0.00076 0.00000 -0.00098 -0.00130 1.12133 A45 0.96462 -0.00009 0.00000 0.00254 0.00189 0.96651 A46 1.12093 0.00039 0.00000 -0.00239 -0.00221 1.11872 A47 1.88256 0.00021 0.00000 -0.04201 -0.04442 1.83814 A48 1.88484 0.00000 0.00000 -0.00084 -0.00089 1.88396 D1 -0.65303 0.00006 0.00000 0.08339 0.08361 -0.56942 D2 2.88847 -0.00002 0.00000 0.08012 0.08001 2.96848 D3 1.53483 -0.00011 0.00000 0.08070 0.08033 1.61517 D4 1.44655 0.00013 0.00000 0.09259 0.09250 1.53905 D5 -1.29514 0.00006 0.00000 0.08931 0.08890 -1.20624 D6 -2.64877 -0.00003 0.00000 0.08989 0.08922 -2.55955 D7 -2.82541 0.00039 0.00000 0.09648 0.09601 -2.72940 D8 0.71609 0.00032 0.00000 0.09320 0.09241 0.80850 D9 -0.63755 0.00023 0.00000 0.09378 0.09274 -0.54481 D10 0.12809 -0.00025 0.00000 -0.11941 -0.11963 0.00846 D11 2.22440 -0.00005 0.00000 -0.12167 -0.12174 2.10266 D12 -2.03017 -0.00013 0.00000 -0.11863 -0.11831 -2.14848 D13 -1.95472 -0.00032 0.00000 -0.12911 -0.12941 -2.08413 D14 0.14159 -0.00012 0.00000 -0.13137 -0.13152 0.01007 D15 2.17021 -0.00020 0.00000 -0.12832 -0.12809 2.04212 D16 2.29287 -0.00043 0.00000 -0.12561 -0.12680 2.16606 D17 -1.89401 -0.00023 0.00000 -0.12787 -0.12891 -2.02292 D18 0.13461 -0.00031 0.00000 -0.12482 -0.12548 0.00913 D19 0.68543 -0.00020 0.00000 -0.07764 -0.07940 0.60602 D20 -1.51277 -0.00025 0.00000 -0.07587 -0.07602 -1.58879 D21 2.70688 -0.00017 0.00000 -0.07312 -0.07442 2.63246 D22 -2.70301 -0.00013 0.00000 -0.01189 -0.01248 -2.71549 D23 0.60328 -0.00009 0.00000 -0.00994 -0.01064 0.59264 D24 0.02443 -0.00009 0.00000 -0.01028 -0.01059 0.01385 D25 -2.95247 -0.00004 0.00000 -0.00833 -0.00874 -2.96121 D26 1.82200 0.00003 0.00000 -0.02923 -0.02819 1.79381 D27 -1.15491 0.00008 0.00000 -0.02728 -0.02634 -1.18125 D28 0.34852 -0.00010 0.00000 -0.04058 -0.04156 0.30696 D29 -2.06919 -0.00001 0.00000 0.04104 0.04086 -2.02833 D30 2.44348 -0.00040 0.00000 -0.02070 -0.02220 2.42128 D31 0.02577 -0.00031 0.00000 0.06092 0.06022 0.08598 D32 -1.71509 -0.00016 0.00000 -0.03028 -0.03095 -1.74603 D33 2.15039 -0.00007 0.00000 0.05133 0.05147 2.20186 D34 0.45409 0.00036 0.00000 0.09871 0.09822 0.55230 D35 -1.65480 0.00018 0.00000 0.09889 0.09862 -1.55618 D36 2.61312 0.00020 0.00000 0.09911 0.09846 2.71158 D37 -3.03720 0.00000 0.00000 0.06774 0.06776 -2.96944 D38 1.13710 -0.00018 0.00000 0.06792 0.06816 1.20526 D39 -0.87817 -0.00017 0.00000 0.06815 0.06801 -0.81016 D40 -1.71311 0.00033 0.00000 0.08417 0.08394 -1.62917 D41 2.46119 0.00015 0.00000 0.08435 0.08434 2.54553 D42 0.44593 0.00017 0.00000 0.08457 0.08418 0.53011 D43 -0.55348 -0.00037 0.00000 -0.02668 -0.02606 -0.57955 D44 2.75211 -0.00026 0.00000 -0.02732 -0.02661 2.72550 D45 2.95130 0.00000 0.00000 0.00443 0.00436 2.95566 D46 -0.02630 0.00011 0.00000 0.00379 0.00381 -0.02248 D47 1.23166 0.00000 0.00000 -0.02752 -0.02817 1.20348 D48 -1.74594 0.00011 0.00000 -0.02816 -0.02872 -1.77465 D49 1.95968 -0.00009 0.00000 0.04245 0.04189 2.00156 D50 -0.17518 0.00003 0.00000 0.05720 0.05750 -0.11768 D51 -2.26443 -0.00007 0.00000 0.04476 0.04449 -2.21994 D52 -0.46898 0.00010 0.00000 0.05277 0.05399 -0.41499 D53 0.20821 0.00039 0.00000 0.11519 0.11525 0.32346 D54 0.01194 0.00015 0.00000 -0.01642 -0.01614 -0.00421 D55 2.99140 -0.00013 0.00000 -0.02066 -0.02056 2.97085 D56 -2.96621 0.00026 0.00000 -0.01244 -0.01224 -2.97845 D57 0.01325 -0.00001 0.00000 -0.01668 -0.01665 -0.00340 D58 0.01179 0.00005 0.00000 0.00373 0.00385 0.01563 D59 2.67863 0.00014 0.00000 -0.02470 -0.02435 2.65429 D60 -2.62305 -0.00002 0.00000 -0.00352 -0.00340 -2.62645 D61 0.04380 0.00007 0.00000 -0.03195 -0.03160 0.01220 D62 -3.13633 -0.00007 0.00000 -0.00063 -0.00071 -3.13704 D63 -0.00828 -0.00003 0.00000 0.00191 0.00176 -0.00652 D64 -0.46600 0.00005 0.00000 0.00441 0.00455 -0.46145 D65 2.66205 0.00009 0.00000 0.00694 0.00702 2.66907 D66 -1.90605 0.00030 0.00000 -0.03296 -0.03174 -1.93778 D67 1.80327 0.00011 0.00000 -0.04144 -0.04040 1.76288 D68 3.13050 -0.00019 0.00000 -0.02507 -0.02493 3.10557 D69 -0.01164 -0.00006 0.00000 -0.00823 -0.00828 -0.01992 D70 0.43782 -0.00028 0.00000 -0.00124 -0.00152 0.43630 D71 -2.70432 -0.00015 0.00000 0.01560 0.01514 -2.68919 D72 1.96024 -0.00048 0.00000 -0.02301 -0.02398 1.93626 D73 1.35146 -0.00056 0.00000 -0.07916 -0.07860 1.27286 D74 -1.71740 -0.00051 0.00000 -0.05369 -0.05435 -1.77175 D75 -2.32618 -0.00058 0.00000 -0.10984 -0.10897 -2.43515 D76 0.00640 0.00005 0.00000 0.00944 0.00941 0.01581 D77 -3.13563 0.00015 0.00000 0.02278 0.02260 -3.11303 D78 0.00096 -0.00002 0.00000 -0.00711 -0.00699 -0.00603 D79 3.13184 0.00002 0.00000 -0.00510 -0.00503 3.12681 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.211330 0.001800 NO RMS Displacement 0.052172 0.001200 NO Predicted change in Energy=-5.104023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473938 0.607891 0.329642 2 6 0 0.342523 -0.007327 -0.411944 3 6 0 0.164853 2.694527 -0.217150 4 6 0 1.379652 2.126356 0.434844 5 1 0 1.480253 0.166125 1.365398 6 1 0 2.446043 0.314250 -0.146848 7 1 0 1.351122 2.418601 1.521956 8 1 0 2.300994 2.600530 0.002350 9 6 0 -0.924929 0.563967 -0.348869 10 1 0 -1.820874 -0.049250 -0.532362 11 6 0 -1.017934 1.957010 -0.251081 12 1 0 -1.981685 2.477385 -0.357057 13 1 0 0.131282 3.792227 -0.317855 14 1 0 0.452925 -1.076684 -0.659669 15 6 0 0.817404 2.223360 -2.220605 16 6 0 0.924027 0.823540 -2.318164 17 6 0 -0.207468 0.362506 -3.170328 18 6 0 -0.389561 2.626799 -2.991981 19 1 0 1.646518 2.922260 -2.086912 20 1 0 1.848910 0.249701 -2.262416 21 8 0 -0.573896 -0.719797 -3.599652 22 8 0 -0.936928 3.689241 -3.239765 23 8 0 -0.984003 1.476370 -3.546320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486116 0.000000 3 C 2.523238 2.714687 0.000000 4 C 1.525022 2.518985 1.491191 0.000000 5 H 1.126050 2.117418 3.259993 2.172224 0.000000 6 H 1.121720 2.144408 3.297649 2.181578 1.800439 7 H 2.171490 3.262264 2.123172 1.126071 2.261600 8 H 2.182144 3.287578 2.149445 1.122837 2.908237 9 C 2.493364 1.391685 2.396718 2.892465 2.980250 10 H 3.468525 2.167151 3.401585 3.988999 3.813833 11 C 2.892540 2.394857 1.394298 2.499518 3.472926 12 H 3.988469 3.402755 2.162024 3.471154 4.504863 13 H 3.515959 3.806584 1.102821 2.213619 4.219204 14 H 2.204313 1.103214 3.807997 3.509451 2.588605 15 C 3.089423 2.910795 2.159086 2.716052 4.187004 16 C 2.712891 2.159204 2.913966 3.079606 3.782884 17 C 3.890646 2.836891 3.781297 4.315945 4.843530 18 C 4.310660 3.759143 2.830485 3.888918 5.342085 19 H 3.350496 3.617790 2.396499 2.657807 4.420676 20 H 2.643419 2.399898 3.605043 3.319223 3.647455 21 O 4.625552 3.392480 4.862579 5.309811 5.445743 22 O 5.296004 4.826819 3.367430 4.616482 6.281930 23 O 4.671061 3.712862 3.726547 4.675362 5.649272 6 7 8 9 10 6 H 0.000000 7 H 2.900354 0.000000 8 H 2.295730 1.801266 0.000000 9 C 3.386240 3.481388 3.831125 0.000000 10 H 4.299690 4.513543 4.929203 1.101100 0.000000 11 C 3.835188 2.994855 3.390226 1.399565 2.179199 12 H 4.932354 3.826453 4.299497 2.185857 2.537809 13 H 4.181350 2.599954 2.496062 3.396793 4.314379 14 H 2.483988 4.217021 4.168397 2.164905 2.498398 15 C 3.255401 3.785464 2.699041 3.048394 3.869810 16 C 2.700096 4.180090 3.230869 2.713695 3.389001 17 C 4.023043 5.354835 4.622447 2.918214 3.119534 18 C 4.635009 4.842411 4.025641 3.395281 3.906356 19 H 3.347358 3.655799 2.212886 3.898036 4.823827 20 H 2.199172 4.390147 3.295442 3.384465 4.068141 21 O 4.702248 6.307623 5.680139 3.512672 3.378292 22 O 5.692205 5.433571 4.709643 4.257319 4.699756 23 O 4.967106 5.659331 4.964675 3.325608 3.480203 11 12 13 14 15 11 C 0.000000 12 H 1.100380 0.000000 13 H 2.166374 2.488970 0.000000 14 H 3.396126 4.318600 4.891481 0.000000 15 C 2.705260 3.372275 2.559798 3.668740 0.000000 16 C 3.054308 3.876120 3.666440 2.565812 1.407261 17 C 3.423639 3.941454 4.473739 2.968299 2.327039 18 C 2.890675 3.082208 2.963182 4.457044 1.488135 19 H 3.376580 4.044029 2.486433 4.410583 1.092596 20 H 3.896045 4.823528 4.391020 2.505367 2.227349 21 O 4.309918 4.766368 5.623684 3.134522 3.535486 22 O 3.455346 3.296987 3.112754 5.594875 2.503034 23 O 3.330280 3.488381 4.126747 4.112858 2.358088 16 17 18 19 20 16 C 0.000000 17 C 1.489637 0.000000 18 C 2.330512 2.278593 0.000000 19 H 2.231613 3.341167 2.247680 0.000000 20 H 1.089866 2.250715 3.345685 2.685952 0.000000 21 O 2.503573 1.220643 3.406310 4.525837 2.932255 22 O 3.539032 3.406479 1.220570 2.931130 4.532830 23 O 2.361172 1.408924 1.408595 3.337681 3.343430 21 22 23 21 O 0.000000 22 O 4.438573 0.000000 23 O 2.234766 2.234500 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 -2.386340 0.791791 -0.509170 2 6 0 -1.292397 1.357600 0.322509 3 6 0 -1.318723 -1.356506 0.272970 4 6 0 -2.399284 -0.732784 -0.543737 5 1 0 -3.361310 1.159301 -0.082137 6 1 0 -2.322185 1.200350 -1.551869 7 1 0 -3.385030 -1.101352 -0.143117 8 1 0 -2.331994 -1.094756 -1.604497 9 6 0 -0.853500 0.676480 1.453983 10 1 0 -0.364874 1.221697 2.276422 11 6 0 -0.864096 -0.722817 1.428747 12 1 0 -0.385165 -1.315461 2.222619 13 1 0 -1.177595 -2.443349 0.150207 14 1 0 -1.139240 2.447128 0.241559 15 6 0 0.273388 -0.692701 -1.025567 16 6 0 0.278408 0.714486 -1.012082 17 6 0 1.479653 1.134746 -0.237867 18 6 0 1.456162 -1.143719 -0.243152 19 1 0 -0.141153 -1.325354 -1.814029 20 1 0 -0.141078 1.360421 -1.783189 21 8 0 1.980602 2.208795 0.054433 22 8 0 1.926391 -2.229446 0.056641 23 8 0 2.156756 -0.012860 0.219953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564625 0.8574077 0.6508044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5717861363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.002854 0.000980 0.010189 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.513393847707E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.002063587 0.002889453 0.001875232 2 6 -0.000440367 -0.002433255 -0.001357602 3 6 0.000537329 -0.001573511 -0.000418521 4 6 -0.000012359 -0.000486781 0.000151936 5 1 0.000093663 0.000220109 0.000227741 6 1 0.000947719 0.000356034 0.000280612 7 1 -0.000109393 -0.000087839 -0.000153842 8 1 0.000082452 -0.000462409 0.000361978 9 6 -0.002749274 0.003760408 -0.000337353 10 1 -0.000250638 0.001102083 0.000020629 11 6 0.001736127 -0.001395627 0.000153308 12 1 -0.001005561 -0.001950041 -0.000126487 13 1 0.000118853 -0.000362450 0.000189958 14 1 -0.000314725 0.000282060 -0.000511520 15 6 0.000262881 0.002587758 0.001113739 16 6 -0.002088745 -0.000402276 -0.000987781 17 6 -0.000073158 -0.000937750 0.000080871 18 6 -0.000407192 0.000205630 -0.000725398 19 1 0.000318300 0.000438404 0.000154811 20 1 0.001607552 -0.001719802 -0.000216332 21 8 -0.000090719 0.000199038 0.000321646 22 8 -0.000011648 0.000111921 0.000004467 23 8 -0.000214685 -0.000341156 -0.000102094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760408 RMS 0.001101990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004025363 RMS 0.000664969 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 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 --- -0.14698 0.00086 0.00483 0.00726 0.00967 Eigenvalues --- 0.01203 0.01286 0.01568 0.02044 0.02323 Eigenvalues --- 0.02449 0.02667 0.02716 0.03345 0.03632 Eigenvalues --- 0.03869 0.03943 0.04329 0.04416 0.04601 Eigenvalues --- 0.04848 0.05056 0.05457 0.05994 0.06128 Eigenvalues --- 0.06402 0.06839 0.07432 0.07571 0.08259 Eigenvalues --- 0.08767 0.09103 0.09658 0.12361 0.12962 Eigenvalues --- 0.13241 0.16742 0.17003 0.22408 0.27164 Eigenvalues --- 0.28373 0.28988 0.30372 0.31577 0.31701 Eigenvalues --- 0.31998 0.32195 0.32491 0.33437 0.34038 Eigenvalues --- 0.35091 0.36514 0.37752 0.39358 0.40344 Eigenvalues --- 0.41290 0.44842 0.47687 0.49970 0.59976 Eigenvalues --- 0.71995 1.19058 1.20260 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32840 0.32362 0.28343 0.26138 0.25399 R16 D72 A47 D73 D60 1 0.22965 -0.20351 0.19893 -0.19082 -0.18762 RFO step: Lambda0=2.722000909D-05 Lambda=-5.37705436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02705869 RMS(Int)= 0.00043896 Iteration 2 RMS(Cart)= 0.00055154 RMS(Int)= 0.00012473 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80835 0.00298 0.00000 0.01145 0.01131 2.81966 R2 2.88187 -0.00146 0.00000 -0.00710 -0.00715 2.87473 R3 2.12793 0.00012 0.00000 -0.00038 -0.00038 2.12754 R4 2.11974 0.00079 0.00000 0.00279 0.00292 2.12267 R5 2.62990 0.00190 0.00000 0.00181 0.00176 2.63167 R6 2.08477 -0.00019 0.00000 -0.00240 -0.00240 2.08237 R7 4.53515 -0.00047 0.00000 0.02046 0.02035 4.55550 R8 2.81794 0.00021 0.00000 -0.00367 -0.00366 2.81428 R9 2.63484 0.00017 0.00000 -0.00421 -0.00410 2.63074 R10 2.08403 -0.00038 0.00000 -0.00118 -0.00118 2.08285 R11 4.52873 -0.00005 0.00000 0.00314 0.00313 4.53186 R12 2.12797 -0.00017 0.00000 0.00048 0.00048 2.12845 R13 2.12186 -0.00027 0.00000 -0.00139 -0.00139 2.12046 R14 4.15583 0.00108 0.00000 -0.00061 -0.00048 4.15536 R15 2.08078 -0.00041 0.00000 -0.00130 -0.00130 2.07948 R16 2.64479 -0.00403 0.00000 -0.00901 -0.00894 2.63586 R17 2.07942 -0.00003 0.00000 0.00120 0.00120 2.08061 R18 2.65934 0.00186 0.00000 0.00374 0.00369 2.66303 R19 2.81217 0.00091 0.00000 0.00393 0.00392 2.81609 R20 2.06471 0.00025 0.00000 0.00009 0.00006 2.06477 R21 2.81501 -0.00002 0.00000 -0.00200 -0.00201 2.81300 R22 2.05955 0.00220 0.00000 0.00941 0.00941 2.06896 R23 2.30668 -0.00026 0.00000 -0.00027 -0.00027 2.30641 R24 2.66248 0.00019 0.00000 0.00010 0.00012 2.66260 R25 2.30654 0.00010 0.00000 -0.00002 -0.00002 2.30653 R26 2.66186 0.00067 0.00000 0.00049 0.00051 2.66237 A1 1.98182 -0.00044 0.00000 -0.00191 -0.00222 1.97961 A2 1.87639 0.00040 0.00000 0.00384 0.00400 1.88039 A3 1.91711 -0.00023 0.00000 0.00059 0.00043 1.91754 A4 1.90448 -0.00031 0.00000 0.00092 0.00097 1.90545 A5 1.92147 0.00058 0.00000 -0.00121 -0.00093 1.92055 A6 1.85789 0.00003 0.00000 -0.00213 -0.00215 1.85573 A7 2.09532 -0.00040 0.00000 0.00505 0.00506 2.10038 A8 2.02321 0.00034 0.00000 0.00694 0.00687 2.03008 A9 1.43292 0.00002 0.00000 0.00552 0.00533 1.43825 A10 2.09350 0.00012 0.00000 -0.00270 -0.00293 2.09057 A11 2.16837 0.00022 0.00000 -0.01088 -0.01085 2.15752 A12 1.43826 -0.00027 0.00000 -0.01487 -0.01483 1.42344 A13 2.09459 0.00028 0.00000 -0.00373 -0.00374 2.09085 A14 2.03083 -0.00036 0.00000 -0.00558 -0.00553 2.02530 A15 1.44413 0.00043 0.00000 0.00292 0.00269 1.44682 A16 2.09261 0.00002 0.00000 0.00645 0.00640 2.09900 A17 2.16006 -0.00004 0.00000 0.00452 0.00465 2.16471 A18 1.42325 -0.00038 0.00000 -0.00227 -0.00222 1.42103 A19 1.98186 -0.00004 0.00000 0.00194 0.00153 1.98339 A20 1.90347 -0.00016 0.00000 -0.00113 -0.00100 1.90247 A21 1.92110 -0.00012 0.00000 -0.00243 -0.00234 1.91876 A22 1.87819 0.00001 0.00000 -0.00633 -0.00616 1.87203 A23 1.91680 0.00032 0.00000 0.00598 0.00607 1.92287 A24 1.85776 -0.00001 0.00000 0.00183 0.00178 1.85954 A25 1.75281 -0.00028 0.00000 0.02012 0.01975 1.77255 A26 2.10004 0.00117 0.00000 0.01651 0.01662 2.11666 A27 2.06267 -0.00016 0.00000 0.00106 0.00085 2.06352 A28 2.10818 -0.00097 0.00000 -0.01768 -0.01758 2.09060 A29 2.06214 0.00086 0.00000 0.00140 0.00135 2.06350 A30 2.08883 0.00181 0.00000 0.03879 0.03879 2.12762 A31 2.12019 -0.00266 0.00000 -0.04086 -0.04081 2.07939 A32 1.87045 -0.00077 0.00000 -0.00498 -0.00505 1.86540 A33 2.19848 0.00023 0.00000 0.00614 0.00622 2.20470 A34 2.10073 0.00051 0.00000 0.00228 0.00225 2.10299 A35 1.86499 0.00046 0.00000 0.00414 0.00401 1.86899 A36 2.19505 -0.00023 0.00000 0.00559 0.00567 2.20072 A37 2.10703 -0.00008 0.00000 -0.00568 -0.00563 2.10140 A38 2.35131 0.00008 0.00000 0.00129 0.00130 2.35261 A39 1.90353 -0.00014 0.00000 -0.00101 -0.00107 1.90246 A40 2.02825 0.00006 0.00000 -0.00017 -0.00015 2.02810 A41 2.35312 -0.00009 0.00000 -0.00194 -0.00190 2.35122 A42 1.90165 0.00008 0.00000 0.00176 0.00169 1.90334 A43 2.02837 0.00002 0.00000 0.00019 0.00022 2.02858 A44 1.12133 -0.00067 0.00000 -0.00072 -0.00067 1.12066 A45 0.96651 0.00071 0.00000 0.00056 0.00049 0.96701 A46 1.11872 -0.00073 0.00000 -0.00245 -0.00236 1.11636 A47 1.83814 -0.00020 0.00000 -0.02655 -0.02704 1.81110 A48 1.88396 0.00037 0.00000 0.00059 0.00053 1.88449 D1 -0.56942 0.00032 0.00000 0.04189 0.04193 -0.52749 D2 2.96848 0.00011 0.00000 0.01787 0.01778 2.98626 D3 1.61517 0.00050 0.00000 0.03363 0.03359 1.64876 D4 1.53905 -0.00008 0.00000 0.04452 0.04454 1.58359 D5 -1.20624 -0.00028 0.00000 0.02050 0.02040 -1.18585 D6 -2.55955 0.00010 0.00000 0.03626 0.03621 -2.52334 D7 -2.72940 0.00005 0.00000 0.04442 0.04442 -2.68498 D8 0.80850 -0.00015 0.00000 0.02040 0.02027 0.82877 D9 -0.54481 0.00023 0.00000 0.03616 0.03609 -0.50873 D10 0.00846 0.00008 0.00000 -0.04749 -0.04749 -0.03903 D11 2.10266 -0.00004 0.00000 -0.05506 -0.05502 2.04764 D12 -2.14848 -0.00022 0.00000 -0.05488 -0.05478 -2.20325 D13 -2.08413 0.00008 0.00000 -0.05176 -0.05181 -2.13595 D14 0.01007 -0.00004 0.00000 -0.05933 -0.05934 -0.04927 D15 2.04212 -0.00021 0.00000 -0.05916 -0.05910 1.98302 D16 2.16606 -0.00010 0.00000 -0.04904 -0.04925 2.11681 D17 -2.02292 -0.00022 0.00000 -0.05661 -0.05678 -2.07970 D18 0.00913 -0.00040 0.00000 -0.05644 -0.05654 -0.04741 D19 0.60602 -0.00055 0.00000 -0.03503 -0.03530 0.57073 D20 -1.58879 -0.00023 0.00000 -0.03214 -0.03211 -1.62090 D21 2.63246 -0.00019 0.00000 -0.03138 -0.03155 2.60092 D22 -2.71549 -0.00023 0.00000 -0.01902 -0.01913 -2.73461 D23 0.59264 -0.00037 0.00000 -0.01651 -0.01667 0.57597 D24 0.01385 0.00002 0.00000 0.00823 0.00815 0.02200 D25 -2.96121 -0.00012 0.00000 0.01074 0.01061 -2.95060 D26 1.79381 -0.00010 0.00000 -0.02299 -0.02276 1.77105 D27 -1.18125 -0.00024 0.00000 -0.02048 -0.02030 -1.20155 D28 0.30696 -0.00021 0.00000 -0.01864 -0.01873 0.28823 D29 -2.02833 0.00006 0.00000 0.02656 0.02663 -2.00170 D30 2.42128 -0.00063 0.00000 -0.01118 -0.01147 2.40981 D31 0.08598 -0.00036 0.00000 0.03402 0.03389 0.11988 D32 -1.74603 -0.00062 0.00000 -0.02795 -0.02800 -1.77403 D33 2.20186 -0.00034 0.00000 0.01725 0.01736 2.21922 D34 0.55230 -0.00009 0.00000 0.03511 0.03513 0.58743 D35 -1.55618 0.00012 0.00000 0.03972 0.03971 -1.51647 D36 2.71158 -0.00004 0.00000 0.03791 0.03784 2.74942 D37 -2.96944 -0.00026 0.00000 0.02854 0.02867 -2.94077 D38 1.20526 -0.00005 0.00000 0.03315 0.03325 1.23851 D39 -0.81016 -0.00021 0.00000 0.03134 0.03138 -0.77878 D40 -1.62917 -0.00038 0.00000 0.02890 0.02893 -1.60024 D41 2.54553 -0.00016 0.00000 0.03351 0.03351 2.57904 D42 0.53011 -0.00032 0.00000 0.03169 0.03164 0.56175 D43 -0.57955 -0.00033 0.00000 -0.01036 -0.01022 -0.58976 D44 2.72550 -0.00018 0.00000 -0.00188 -0.00169 2.72381 D45 2.95566 -0.00007 0.00000 -0.00084 -0.00077 2.95489 D46 -0.02248 0.00008 0.00000 0.00763 0.00776 -0.01472 D47 1.20348 0.00047 0.00000 -0.00594 -0.00604 1.19744 D48 -1.77465 0.00062 0.00000 0.00254 0.00249 -1.77217 D49 2.00156 0.00050 0.00000 0.01563 0.01552 2.01708 D50 -0.11768 -0.00014 0.00000 0.01699 0.01700 -0.10068 D51 -2.21994 0.00011 0.00000 0.00967 0.00965 -2.21029 D52 -0.41499 0.00001 0.00000 0.02272 0.02299 -0.39200 D53 0.32346 -0.00012 0.00000 0.05448 0.05438 0.37784 D54 -0.00421 0.00016 0.00000 0.00024 0.00026 -0.00395 D55 2.97085 0.00046 0.00000 -0.00048 -0.00032 2.97053 D56 -2.97845 -0.00019 0.00000 -0.00065 -0.00069 -2.97915 D57 -0.00340 0.00011 0.00000 -0.00137 -0.00127 -0.00467 D58 0.01563 -0.00023 0.00000 -0.02620 -0.02617 -0.01054 D59 2.65429 0.00009 0.00000 -0.01993 -0.01979 2.63450 D60 -2.62645 -0.00027 0.00000 -0.03326 -0.03326 -2.65971 D61 0.01220 0.00005 0.00000 -0.02699 -0.02687 -0.01467 D62 -3.13704 0.00003 0.00000 0.01919 0.01916 -3.11789 D63 -0.00652 0.00021 0.00000 0.01993 0.01988 0.01336 D64 -0.46145 0.00001 0.00000 0.02727 0.02727 -0.43418 D65 2.66907 0.00018 0.00000 0.02801 0.02799 2.69706 D66 -1.93778 0.00043 0.00000 -0.00053 -0.00028 -1.93806 D67 1.76288 0.00071 0.00000 -0.00684 -0.00663 1.75625 D68 3.10557 0.00030 0.00000 0.03369 0.03373 3.13930 D69 -0.01992 0.00018 0.00000 0.02437 0.02440 0.00448 D70 0.43630 0.00006 0.00000 0.02409 0.02407 0.46037 D71 -2.68919 -0.00006 0.00000 0.01476 0.01473 -2.67445 D72 1.93626 0.00024 0.00000 0.00133 0.00110 1.93736 D73 1.27286 -0.00030 0.00000 -0.02717 -0.02697 1.24589 D74 -1.77175 0.00073 0.00000 0.01152 0.01132 -1.76043 D75 -2.43515 0.00019 0.00000 -0.01698 -0.01676 -2.45191 D76 0.01581 -0.00005 0.00000 -0.01189 -0.01187 0.00393 D77 -3.11303 -0.00014 0.00000 -0.01929 -0.01927 -3.13230 D78 -0.00603 -0.00009 0.00000 -0.00449 -0.00450 -0.01053 D79 3.12681 0.00005 0.00000 -0.00392 -0.00395 3.12286 Item Value Threshold Converged? Maximum Force 0.004025 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.118205 0.001800 NO RMS Displacement 0.026992 0.001200 NO Predicted change in Energy=-2.749708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489953 0.619445 0.322474 2 6 0 0.349898 -0.009748 -0.406054 3 6 0 0.161968 2.689722 -0.224648 4 6 0 1.366997 2.130468 0.448416 5 1 0 1.532157 0.164828 1.351587 6 1 0 2.458226 0.352656 -0.180516 7 1 0 1.297399 2.403150 1.539018 8 1 0 2.294440 2.623994 0.054220 9 6 0 -0.919581 0.560308 -0.352677 10 1 0 -1.823383 -0.039429 -0.538056 11 6 0 -1.016050 1.948838 -0.261866 12 1 0 -2.000540 2.426880 -0.382208 13 1 0 0.132023 3.786421 -0.330433 14 1 0 0.460581 -1.076712 -0.658267 15 6 0 0.833357 2.220164 -2.223048 16 6 0 0.920597 0.817366 -2.325191 17 6 0 -0.233380 0.366338 -3.150278 18 6 0 -0.368678 2.636603 -2.999202 19 1 0 1.666945 2.911603 -2.078554 20 1 0 1.839789 0.223824 -2.286742 21 8 0 -0.636448 -0.715336 -3.546683 22 8 0 -0.893665 3.707028 -3.260638 23 8 0 -0.989441 1.491179 -3.535446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492100 0.000000 3 C 2.519709 2.712078 0.000000 4 C 1.521240 2.518955 1.489253 0.000000 5 H 1.125848 2.125446 3.276741 2.169502 0.000000 6 H 1.123266 2.151105 3.276679 2.178750 1.800062 7 H 2.167639 3.240855 2.117037 1.126327 2.258391 8 H 2.176552 3.306009 2.151633 1.122101 2.883009 9 C 2.503034 1.392619 2.391766 2.887143 3.011967 10 H 3.486090 2.177488 3.389412 3.982475 3.856439 11 C 2.896341 2.392208 1.392128 2.493271 3.504181 12 H 3.993362 3.385599 2.184114 3.481107 4.539040 13 H 3.507135 3.803167 1.102195 2.207701 4.231490 14 H 2.213235 1.101942 3.803055 3.511744 2.594072 15 C 3.077840 2.916796 2.159826 2.725717 4.182194 16 C 2.715413 2.166310 2.914364 3.101033 3.783981 17 C 3.885092 2.830621 3.756824 4.315549 4.839888 18 C 4.307779 3.774114 2.825341 3.892917 5.352776 19 H 3.324191 3.614714 2.398156 2.661901 4.396454 20 H 2.662124 2.410667 3.626013 3.367478 3.651788 21 O 4.612331 3.366643 4.823672 5.298416 5.428682 22 O 5.296555 4.848661 3.371425 4.620954 6.301144 23 O 4.668068 3.720174 3.704542 4.672542 5.656921 6 7 8 9 10 6 H 0.000000 7 H 2.916992 0.000000 8 H 2.289302 1.802079 0.000000 9 C 3.388560 3.448127 3.841133 0.000000 10 H 4.314365 4.474339 4.939745 1.100412 0.000000 11 C 3.824265 2.966754 3.393389 1.394836 2.163625 12 H 4.921756 3.816815 4.321595 2.157183 2.477570 13 H 4.150233 2.601228 2.485003 3.393253 4.301610 14 H 2.502384 4.199734 4.191170 2.162884 2.511354 15 C 3.209318 3.794991 2.735652 3.053882 3.873399 16 C 2.679532 4.193901 3.288305 2.709823 3.384874 17 C 4.008044 5.336795 4.664300 2.887051 3.084876 18 C 4.599216 4.840015 4.051634 3.408605 3.915936 19 H 3.282816 3.671772 2.241694 3.898378 4.823289 20 H 2.198920 4.436224 3.383434 3.386436 4.067681 21 O 4.695605 6.271290 5.719068 3.450957 3.304165 22 O 5.654567 5.434846 4.724961 4.284711 4.723639 23 O 4.943500 5.640169 4.995282 3.316838 3.467357 11 12 13 14 15 11 C 0.000000 12 H 1.101012 0.000000 13 H 2.167829 2.529596 0.000000 14 H 3.389915 4.290511 4.885231 0.000000 15 C 2.709272 3.385616 2.554803 3.668363 0.000000 16 C 3.047645 3.859891 3.662812 2.564719 1.409214 17 C 3.385233 3.876971 4.447697 2.962110 2.331170 18 C 2.895707 3.091216 2.948747 4.467254 1.490209 19 H 3.380197 4.069766 2.485401 4.402180 1.092628 20 H 3.902769 4.819630 4.408594 2.499107 2.236590 21 O 4.246404 4.663494 5.585752 3.110790 3.539703 22 O 3.478339 3.339058 3.105550 5.611638 2.503989 23 O 3.305523 3.441042 4.098527 4.120047 2.361440 16 17 18 19 20 16 C 0.000000 17 C 1.488575 0.000000 18 C 2.329408 2.279306 0.000000 19 H 2.236894 3.352343 2.250995 0.000000 20 H 1.094845 2.250341 3.347600 2.701365 0.000000 21 O 2.503120 1.220500 3.406895 4.540453 2.932784 22 O 3.537902 3.407105 1.220561 2.930315 4.533536 23 O 2.359445 1.408989 1.408865 3.346121 3.342153 21 22 23 21 O 0.000000 22 O 4.439064 0.000000 23 O 2.234600 2.234878 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 -2.394736 0.742371 -0.538324 2 6 0 -1.313283 1.355653 0.286725 3 6 0 -1.290950 -1.356194 0.314092 4 6 0 -2.397946 -0.778314 -0.497381 5 1 0 -3.380298 1.124788 -0.151078 6 1 0 -2.313142 1.098643 -1.600464 7 1 0 -3.365698 -1.130899 -0.041584 8 1 0 -2.367936 -1.189233 -1.541103 9 6 0 -0.851420 0.712017 1.432065 10 1 0 -0.360341 1.271010 2.242790 11 6 0 -0.837702 -0.682692 1.445013 12 1 0 -0.328720 -1.206218 2.269080 13 1 0 -1.134040 -2.442599 0.214407 14 1 0 -1.169495 2.442336 0.173934 15 6 0 0.275339 -0.709184 -1.024925 16 6 0 0.274990 0.700009 -1.032524 17 6 0 1.458641 1.141894 -0.245400 18 6 0 1.470081 -1.137383 -0.243924 19 1 0 -0.147121 -1.360604 -1.793700 20 1 0 -0.138455 1.340636 -1.818238 21 8 0 1.931619 2.224213 0.062004 22 8 0 1.959083 -2.214761 0.055913 23 8 0 2.152692 0.005933 0.216265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568325 0.8599095 0.6526708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7747478865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.008653 -0.001451 -0.005930 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.513626395460E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.000964694 -0.001730686 -0.000643353 2 6 0.000924486 -0.000338212 -0.000367132 3 6 -0.000489192 0.001727427 -0.000613699 4 6 0.000727702 0.000256062 0.001105678 5 1 -0.000322061 -0.000024091 -0.000023711 6 1 -0.000184304 0.000120046 0.000395752 7 1 0.000267528 0.000173400 0.000118249 8 1 0.000116786 0.000140971 -0.000050358 9 6 0.001141718 -0.002470910 0.000482789 10 1 0.000487513 -0.001169601 -0.000131301 11 6 -0.001884597 0.001535494 -0.000005729 12 1 0.001105413 0.002133352 0.000177144 13 1 -0.000576233 0.000192025 -0.000014868 14 1 0.000337196 -0.000295436 0.000084202 15 6 -0.001055045 -0.001098853 -0.000938549 16 6 0.001157403 0.000147967 0.000130543 17 6 -0.000014017 0.000268410 -0.000197888 18 6 0.000266121 -0.000035016 0.000405624 19 1 0.000249548 -0.000116885 -0.000117612 20 1 -0.001271363 0.000584347 0.000336356 21 8 0.000028714 -0.000176961 -0.000209723 22 8 -0.000000830 -0.000019205 0.000017081 23 8 -0.000047792 0.000196355 0.000060506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470910 RMS 0.000762232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004289784 RMS 0.000558125 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 26 27 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 --- -0.14573 -0.00212 0.00418 0.00877 0.00969 Eigenvalues --- 0.01121 0.01233 0.01566 0.02034 0.02295 Eigenvalues --- 0.02406 0.02633 0.02745 0.03356 0.03591 Eigenvalues --- 0.03823 0.03987 0.04334 0.04424 0.04591 Eigenvalues --- 0.04799 0.05078 0.05405 0.05919 0.06145 Eigenvalues --- 0.06439 0.06733 0.07440 0.08210 0.08415 Eigenvalues --- 0.09008 0.09121 0.09670 0.12366 0.12995 Eigenvalues --- 0.13242 0.16744 0.16999 0.22443 0.27258 Eigenvalues --- 0.28401 0.29019 0.30394 0.31584 0.31713 Eigenvalues --- 0.31998 0.32194 0.32503 0.33433 0.34037 Eigenvalues --- 0.35106 0.36478 0.37780 0.39386 0.40347 Eigenvalues --- 0.41638 0.45005 0.47694 0.49979 0.60359 Eigenvalues --- 0.72051 1.19058 1.20261 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32781 0.31872 0.28406 0.26506 0.25524 R16 D72 D73 A47 D60 1 0.22986 -0.20524 -0.19504 0.19382 -0.18933 RFO step: Lambda0=1.410734572D-05 Lambda=-2.15833542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07092372 RMS(Int)= 0.00323213 Iteration 2 RMS(Cart)= 0.00405270 RMS(Int)= 0.00103088 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00103085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81966 -0.00107 0.00000 -0.01154 -0.01270 2.80696 R2 2.87473 0.00133 0.00000 0.01254 0.01151 2.88624 R3 2.12754 -0.00002 0.00000 -0.00150 -0.00150 2.12605 R4 2.12267 -0.00036 0.00000 -0.00723 -0.00641 2.11625 R5 2.63167 -0.00020 0.00000 0.00615 0.00619 2.63786 R6 2.08237 0.00030 0.00000 0.00378 0.00378 2.08615 R7 4.55550 -0.00029 0.00000 -0.00122 -0.00230 4.55320 R8 2.81428 0.00129 0.00000 0.00669 0.00633 2.82061 R9 2.63074 0.00000 0.00000 0.01264 0.01358 2.64432 R10 2.08285 0.00021 0.00000 0.00066 0.00066 2.08351 R11 4.53186 0.00010 0.00000 -0.02660 -0.02644 4.50541 R12 2.12845 0.00014 0.00000 -0.00003 -0.00003 2.12842 R13 2.12046 0.00018 0.00000 -0.00040 -0.00040 2.12006 R14 4.15536 0.00023 0.00000 0.01139 0.01249 4.16784 R15 2.07948 0.00026 0.00000 0.00208 0.00208 2.08156 R16 2.63586 0.00429 0.00000 0.01222 0.01325 2.64911 R17 2.08061 -0.00008 0.00000 -0.00246 -0.00246 2.07815 R18 2.66303 -0.00053 0.00000 -0.00126 -0.00120 2.66182 R19 2.81609 -0.00051 0.00000 -0.00451 -0.00457 2.81151 R20 2.06477 0.00056 0.00000 -0.00275 -0.00313 2.06164 R21 2.81300 0.00027 0.00000 0.00459 0.00471 2.81771 R22 2.06896 -0.00066 0.00000 -0.00945 -0.00912 2.05984 R23 2.30641 0.00022 0.00000 0.00020 0.00020 2.30661 R24 2.66260 0.00012 0.00000 0.00028 0.00026 2.66286 R25 2.30653 -0.00002 0.00000 0.00036 0.00036 2.30688 R26 2.66237 -0.00017 0.00000 -0.00063 -0.00077 2.66160 A1 1.97961 0.00078 0.00000 0.00638 0.00419 1.98380 A2 1.88039 -0.00031 0.00000 0.00520 0.00615 1.88654 A3 1.91754 -0.00017 0.00000 -0.00344 -0.00473 1.91281 A4 1.90545 -0.00001 0.00000 0.00440 0.00466 1.91011 A5 1.92055 -0.00055 0.00000 -0.01448 -0.01230 1.90825 A6 1.85573 0.00023 0.00000 0.00224 0.00233 1.85807 A7 2.10038 -0.00020 0.00000 0.01161 0.01247 2.11285 A8 2.03008 -0.00008 0.00000 -0.00675 -0.00715 2.02293 A9 1.43825 0.00031 0.00000 0.03860 0.03668 1.47493 A10 2.09057 0.00024 0.00000 -0.00546 -0.00565 2.08492 A11 2.15752 -0.00033 0.00000 -0.02597 -0.02624 2.13127 A12 1.42344 0.00010 0.00000 -0.01355 -0.01259 1.41085 A13 2.09085 -0.00024 0.00000 -0.01234 -0.01220 2.07865 A14 2.02530 0.00053 0.00000 0.01951 0.01947 2.04477 A15 1.44682 0.00020 0.00000 -0.00717 -0.00883 1.43799 A16 2.09900 -0.00031 0.00000 -0.01667 -0.01681 2.08219 A17 2.16471 -0.00036 0.00000 0.00770 0.00804 2.17275 A18 1.42103 0.00044 0.00000 0.03182 0.03239 1.45342 A19 1.98339 -0.00011 0.00000 -0.01023 -0.01377 1.96962 A20 1.90247 0.00025 0.00000 0.00559 0.00619 1.90866 A21 1.91876 -0.00012 0.00000 0.00211 0.00356 1.92231 A22 1.87203 0.00005 0.00000 -0.00089 0.00070 1.87273 A23 1.92287 0.00004 0.00000 0.00185 0.00243 1.92530 A24 1.85954 -0.00011 0.00000 0.00235 0.00179 1.86134 A25 1.77255 0.00005 0.00000 0.04975 0.04532 1.81788 A26 2.11666 -0.00135 0.00000 -0.04131 -0.04032 2.07634 A27 2.06352 0.00011 0.00000 0.00423 0.00228 2.06580 A28 2.09060 0.00121 0.00000 0.03644 0.03733 2.12793 A29 2.06350 -0.00056 0.00000 -0.01019 -0.01118 2.05231 A30 2.12762 -0.00219 0.00000 -0.06389 -0.06338 2.06424 A31 2.07939 0.00273 0.00000 0.07441 0.07484 2.15423 A32 1.86540 0.00050 0.00000 0.00492 0.00508 1.87048 A33 2.20470 -0.00039 0.00000 -0.00400 -0.00333 2.20137 A34 2.10299 -0.00009 0.00000 0.00466 0.00384 2.10683 A35 1.86899 -0.00035 0.00000 -0.00514 -0.00561 1.86339 A36 2.20072 0.00024 0.00000 0.01476 0.01577 2.21649 A37 2.10140 0.00007 0.00000 -0.01659 -0.01691 2.08449 A38 2.35261 -0.00002 0.00000 -0.00085 -0.00094 2.35168 A39 1.90246 0.00002 0.00000 0.00131 0.00148 1.90394 A40 2.02810 -0.00001 0.00000 -0.00044 -0.00053 2.02757 A41 2.35122 0.00004 0.00000 -0.00006 -0.00001 2.35120 A42 1.90334 -0.00008 0.00000 -0.00071 -0.00083 1.90251 A43 2.02858 0.00004 0.00000 0.00070 0.00075 2.02933 A44 1.12066 0.00072 0.00000 -0.00640 -0.00661 1.11404 A45 0.96701 -0.00035 0.00000 -0.00627 -0.00678 0.96022 A46 1.11636 0.00068 0.00000 -0.00458 -0.00466 1.11170 A47 1.81110 0.00037 0.00000 -0.08481 -0.08864 1.72246 A48 1.88449 -0.00010 0.00000 -0.00070 -0.00079 1.88370 D1 -0.52749 -0.00026 0.00000 0.09493 0.09542 -0.43207 D2 2.98626 -0.00020 0.00000 0.09797 0.09778 3.08404 D3 1.64876 -0.00050 0.00000 0.09092 0.09100 1.73976 D4 1.58359 0.00001 0.00000 0.10813 0.10837 1.69196 D5 -1.18585 0.00007 0.00000 0.11118 0.11073 -1.07512 D6 -2.52334 -0.00024 0.00000 0.10412 0.10394 -2.41940 D7 -2.68498 0.00002 0.00000 0.11186 0.11203 -2.57295 D8 0.82877 0.00008 0.00000 0.11490 0.11439 0.94316 D9 -0.50873 -0.00023 0.00000 0.10785 0.10760 -0.40113 D10 -0.03903 0.00005 0.00000 -0.13134 -0.13150 -0.17053 D11 2.04764 0.00021 0.00000 -0.13515 -0.13518 1.91246 D12 -2.20325 0.00016 0.00000 -0.12791 -0.12737 -2.33062 D13 -2.13595 -0.00007 0.00000 -0.14522 -0.14545 -2.28140 D14 -0.04927 0.00010 0.00000 -0.14903 -0.14914 -0.19841 D15 1.98302 0.00005 0.00000 -0.14178 -0.14133 1.84169 D16 2.11681 -0.00002 0.00000 -0.14224 -0.14395 1.97286 D17 -2.07970 0.00014 0.00000 -0.14605 -0.14763 -2.22733 D18 -0.04741 0.00009 0.00000 -0.13881 -0.13982 -0.18723 D19 0.57073 0.00022 0.00000 -0.11625 -0.11747 0.45326 D20 -1.62090 -0.00028 0.00000 -0.11175 -0.11097 -1.73187 D21 2.60092 -0.00011 0.00000 -0.11063 -0.11135 2.48957 D22 -2.73461 0.00012 0.00000 -0.01446 -0.01544 -2.75006 D23 0.57597 0.00019 0.00000 -0.01384 -0.01449 0.56148 D24 0.02200 -0.00001 0.00000 -0.01771 -0.01801 0.00398 D25 -2.95060 0.00006 0.00000 -0.01709 -0.01706 -2.96766 D26 1.77105 0.00008 0.00000 -0.05901 -0.05730 1.71374 D27 -1.20155 0.00015 0.00000 -0.05839 -0.05635 -1.25790 D28 0.28823 0.00014 0.00000 -0.05751 -0.05825 0.22998 D29 -2.00170 -0.00004 0.00000 0.07650 0.07659 -1.92511 D30 2.40981 0.00004 0.00000 -0.02285 -0.02482 2.38499 D31 0.11988 -0.00014 0.00000 0.11115 0.11002 0.22989 D32 -1.77403 0.00032 0.00000 -0.04439 -0.04488 -1.81891 D33 2.21922 0.00014 0.00000 0.08962 0.08996 2.30918 D34 0.58743 0.00021 0.00000 0.10699 0.10638 0.69382 D35 -1.51647 -0.00007 0.00000 0.10692 0.10663 -1.40984 D36 2.74942 0.00001 0.00000 0.10366 0.10284 2.85226 D37 -2.94077 0.00009 0.00000 0.07773 0.07763 -2.86314 D38 1.23851 -0.00019 0.00000 0.07766 0.07788 1.31639 D39 -0.77878 -0.00011 0.00000 0.07440 0.07409 -0.70469 D40 -1.60024 0.00057 0.00000 0.10543 0.10520 -1.49504 D41 2.57904 0.00029 0.00000 0.10536 0.10545 2.68449 D42 0.56175 0.00037 0.00000 0.10211 0.10166 0.66340 D43 -0.58976 0.00002 0.00000 -0.02455 -0.02411 -0.61387 D44 2.72381 -0.00010 0.00000 -0.03430 -0.03337 2.69045 D45 2.95489 -0.00004 0.00000 -0.00212 -0.00283 2.95206 D46 -0.01472 -0.00016 0.00000 -0.01187 -0.01209 -0.02682 D47 1.19744 -0.00015 0.00000 -0.03911 -0.04069 1.15675 D48 -1.77217 -0.00027 0.00000 -0.04887 -0.04995 -1.82212 D49 2.01708 -0.00036 0.00000 0.06104 0.06028 2.07736 D50 -0.10068 -0.00011 0.00000 0.07937 0.07963 -0.02105 D51 -2.21029 0.00005 0.00000 0.07592 0.07526 -2.13503 D52 -0.39200 -0.00014 0.00000 0.07413 0.07638 -0.31562 D53 0.37784 0.00012 0.00000 0.16555 0.16436 0.54220 D54 -0.00395 -0.00004 0.00000 -0.02094 -0.02094 -0.02489 D55 2.97053 -0.00041 0.00000 -0.02517 -0.02563 2.94490 D56 -2.97915 0.00028 0.00000 -0.01261 -0.01210 -2.99125 D57 -0.00467 -0.00009 0.00000 -0.01684 -0.01679 -0.02146 D58 -0.01054 0.00016 0.00000 -0.02459 -0.02443 -0.03497 D59 2.63450 0.00007 0.00000 -0.04490 -0.04443 2.59007 D60 -2.65971 0.00011 0.00000 -0.03798 -0.03772 -2.69743 D61 -0.01467 0.00001 0.00000 -0.05829 -0.05773 -0.07240 D62 -3.11789 -0.00001 0.00000 0.03162 0.03148 -3.08641 D63 0.01336 -0.00012 0.00000 0.02309 0.02289 0.03625 D64 -0.43418 -0.00007 0.00000 0.04112 0.04144 -0.39274 D65 2.69706 -0.00018 0.00000 0.03259 0.03285 2.72991 D66 -1.93806 0.00003 0.00000 -0.03892 -0.03685 -1.97491 D67 1.75625 -0.00016 0.00000 -0.05354 -0.05169 1.70456 D68 3.13930 -0.00013 0.00000 0.02260 0.02296 -3.12093 D69 0.00448 -0.00015 0.00000 0.01851 0.01845 0.02293 D70 0.46037 -0.00011 0.00000 0.03107 0.03033 0.49069 D71 -2.67445 -0.00013 0.00000 0.02698 0.02582 -2.64863 D72 1.93736 -0.00014 0.00000 -0.02113 -0.02373 1.91363 D73 1.24589 0.00012 0.00000 -0.09747 -0.09558 1.15031 D74 -1.76043 -0.00034 0.00000 -0.03936 -0.04150 -1.80194 D75 -2.45191 -0.00009 0.00000 -0.11570 -0.11336 -2.56526 D76 0.00393 0.00007 0.00000 -0.00398 -0.00414 -0.00020 D77 -3.13230 0.00005 0.00000 -0.00721 -0.00770 -3.14000 D78 -0.01053 0.00003 0.00000 -0.01140 -0.01113 -0.02166 D79 3.12286 -0.00006 0.00000 -0.01816 -0.01794 3.10492 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.257407 0.001800 NO RMS Displacement 0.070838 0.001200 NO Predicted change in Energy=-9.294020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519540 0.653742 0.296523 2 6 0 0.381907 -0.013371 -0.386927 3 6 0 0.145273 2.686539 -0.260542 4 6 0 1.326023 2.157192 0.483424 5 1 0 1.658080 0.166297 1.300989 6 1 0 2.462972 0.469961 -0.278175 7 1 0 1.161185 2.379523 1.575200 8 1 0 2.255795 2.706981 0.180288 9 6 0 -0.901873 0.533426 -0.348858 10 1 0 -1.767630 -0.125412 -0.521276 11 6 0 -1.030292 1.928506 -0.299419 12 1 0 -1.984713 2.454625 -0.446530 13 1 0 0.088201 3.778391 -0.402707 14 1 0 0.507202 -1.090846 -0.591969 15 6 0 0.864796 2.170398 -2.208880 16 6 0 0.894098 0.767749 -2.334602 17 6 0 -0.299647 0.383203 -3.141063 18 6 0 -0.314300 2.655573 -2.975597 19 1 0 1.725565 2.819277 -2.040792 20 1 0 1.776950 0.128550 -2.346306 21 8 0 -0.769277 -0.674058 -3.530325 22 8 0 -0.774567 3.755227 -3.238552 23 8 0 -1.002122 1.548113 -3.508694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485379 0.000000 3 C 2.516187 2.713205 0.000000 4 C 1.527331 2.521945 1.492603 0.000000 5 H 1.125055 2.123666 3.328451 2.177691 0.000000 6 H 1.119873 2.139221 3.207064 2.172426 1.798283 7 H 2.177557 3.191106 2.120444 1.126311 2.284834 8 H 2.184347 3.351641 2.156165 1.121889 2.840477 9 C 2.508831 1.395896 2.395874 2.879727 3.067594 10 H 3.475826 2.156644 3.410902 3.973712 3.891174 11 C 2.912355 2.402675 1.399314 2.493463 3.590826 12 H 4.009377 3.419861 2.150632 3.451703 4.643298 13 H 3.507290 3.803152 1.102546 2.223897 4.291191 14 H 2.204050 1.103944 3.809130 3.518051 2.547199 15 C 3.000996 2.884708 2.140125 2.731557 4.118847 16 C 2.706842 2.160075 2.923049 3.171494 3.763368 17 C 3.898671 2.864796 3.714932 4.350488 4.859175 18 C 4.251713 3.782747 2.753850 3.860553 5.326910 19 H 3.192966 3.544655 2.384163 2.640011 4.267360 20 H 2.706775 2.409451 3.681859 3.510854 3.649427 21 O 4.652581 3.412138 4.777185 5.340078 5.471733 22 O 5.232484 4.865340 3.294957 4.562817 6.277390 23 O 4.651704 3.754890 3.628088 4.661356 5.667375 6 7 8 9 10 6 H 0.000000 7 H 2.962444 0.000000 8 H 2.292895 1.803102 0.000000 9 C 3.366185 3.371391 3.869780 0.000000 10 H 4.279201 4.387240 4.970170 1.101513 0.000000 11 C 3.785590 2.918935 3.410939 1.401850 2.193505 12 H 4.873309 3.740282 4.294007 2.207507 2.590232 13 H 4.074402 2.649573 2.487220 3.393072 4.324100 14 H 2.521829 4.143402 4.251758 2.163990 2.472230 15 C 3.028741 3.801426 2.816189 3.043103 3.879229 16 C 2.603639 4.237416 3.455359 2.687675 3.342257 17 C 3.979412 5.325642 4.791827 2.860359 3.045808 18 C 4.445922 4.791974 4.070336 3.427610 3.983684 19 H 3.028180 3.686096 2.286252 3.871845 4.814825 20 H 2.205528 4.563360 3.641603 3.365979 3.994906 21 O 4.725748 6.254393 5.860984 3.405486 3.217467 22 O 5.480736 5.367672 4.687257 4.329728 4.840364 23 O 4.858553 5.587228 5.056241 3.320272 3.508754 11 12 13 14 15 11 C 0.000000 12 H 1.099711 0.000000 13 H 2.164201 2.459929 0.000000 14 H 3.400876 4.336030 4.890894 0.000000 15 C 2.701094 3.362494 2.539882 3.657593 0.000000 16 C 3.031930 3.833786 3.666831 2.576982 1.408576 17 C 3.316134 3.793514 4.379078 3.053147 2.327867 18 C 2.864123 3.037571 2.835929 4.515772 1.487790 19 H 3.379438 4.054726 2.506827 4.344256 1.090973 20 H 3.912824 4.813510 4.466630 2.485334 2.240547 21 O 4.156948 4.558040 5.508318 3.230642 3.536572 22 O 3.469987 3.309291 2.964275 5.668488 2.501883 23 O 3.231862 3.341271 3.976191 4.213009 2.358418 16 17 18 19 20 16 C 0.000000 17 C 1.491068 0.000000 18 C 2.331304 2.278434 0.000000 19 H 2.233031 3.353587 2.249824 0.000000 20 H 1.090018 2.238022 3.339936 2.708504 0.000000 21 O 2.505071 1.220605 3.406049 4.543824 2.920505 22 O 3.539293 3.406700 1.220750 2.925968 4.523177 23 O 2.362860 1.409127 1.408459 3.348264 3.330096 21 22 23 21 O 0.000000 22 O 4.438888 0.000000 23 O 2.234442 2.235198 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 -2.381803 0.693710 -0.595024 2 6 0 -1.339668 1.376882 0.213421 3 6 0 -1.245090 -1.329739 0.376949 4 6 0 -2.412334 -0.821058 -0.401927 5 1 0 -3.381424 1.127166 -0.314626 6 1 0 -2.228127 0.926191 -1.679668 7 1 0 -3.343028 -1.106527 0.164548 8 1 0 -2.470944 -1.336200 -1.396829 9 6 0 -0.851169 0.805559 1.389638 10 1 0 -0.384676 1.457088 2.145433 11 6 0 -0.785308 -0.592220 1.473647 12 1 0 -0.255463 -1.126646 2.275531 13 1 0 -1.044025 -2.412889 0.332595 14 1 0 -1.247157 2.466166 0.059813 15 6 0 0.245044 -0.693395 -1.021157 16 6 0 0.287606 0.714366 -1.043154 17 6 0 1.477197 1.121251 -0.241529 18 6 0 1.430637 -1.156687 -0.250930 19 1 0 -0.215961 -1.334833 -1.773655 20 1 0 -0.073234 1.369181 -1.836345 21 8 0 1.971571 2.189748 0.080631 22 8 0 1.900058 -2.248264 0.028954 23 8 0 2.140042 -0.034072 0.218365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583383 0.8675974 0.6560875 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3840077259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012199 -0.002413 0.003651 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.503607167611E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.001647659 0.005037100 0.003103613 2 6 -0.002737114 0.000178650 -0.003893540 3 6 0.000165447 -0.003324964 0.000400315 4 6 -0.001747753 -0.001748177 -0.001288514 5 1 -0.000432678 0.000687896 0.000561611 6 1 0.002535278 -0.000866227 -0.000327642 7 1 0.000341469 -0.000373414 -0.000315773 8 1 -0.000125613 -0.000641517 -0.000174696 9 6 -0.001590244 0.006634020 0.000336551 10 1 -0.001395771 0.003011002 0.000476950 11 6 0.005545932 -0.005222061 0.000197192 12 1 -0.002568253 -0.004874906 -0.000125419 13 1 0.001080980 0.000055788 0.000697454 14 1 -0.000016528 0.000775351 -0.000423504 15 6 -0.000426606 0.003384078 0.001421468 16 6 -0.004042976 -0.002724938 0.001241564 17 6 -0.000258137 -0.000129511 -0.000111528 18 6 0.000205303 -0.000052846 -0.001785612 19 1 0.001881140 0.000590838 -0.001090859 20 1 0.002206729 -0.000419101 0.001061826 21 8 0.000285378 0.000148159 -0.000315663 22 8 -0.000485553 0.000241993 0.000455466 23 8 -0.000068089 -0.000367213 -0.000101260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006634020 RMS 0.002055986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010754310 RMS 0.001380302 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.14578 -0.00029 0.00428 0.00881 0.00975 Eigenvalues --- 0.01155 0.01235 0.01571 0.02031 0.02309 Eigenvalues --- 0.02429 0.02637 0.02757 0.03363 0.03614 Eigenvalues --- 0.03825 0.03986 0.04337 0.04433 0.04595 Eigenvalues --- 0.04790 0.05093 0.05400 0.05912 0.06158 Eigenvalues --- 0.06461 0.06767 0.07443 0.08180 0.08573 Eigenvalues --- 0.09031 0.09358 0.09699 0.12364 0.12963 Eigenvalues --- 0.13265 0.16745 0.17021 0.22415 0.27306 Eigenvalues --- 0.28407 0.28990 0.30372 0.31604 0.31722 Eigenvalues --- 0.31996 0.32197 0.32505 0.33436 0.34030 Eigenvalues --- 0.35115 0.36468 0.37766 0.39396 0.40314 Eigenvalues --- 0.41767 0.45037 0.47708 0.49957 0.60427 Eigenvalues --- 0.72025 1.19058 1.20260 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.33199 0.31787 0.28178 0.26343 0.26072 R16 D72 A47 D60 D73 1 0.22983 -0.20733 0.18799 -0.18330 -0.18121 RFO step: Lambda0=1.049151980D-04 Lambda=-1.86792252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07099368 RMS(Int)= 0.00328652 Iteration 2 RMS(Cart)= 0.00404262 RMS(Int)= 0.00102949 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00102945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80696 0.00336 0.00000 0.01030 0.00888 2.81584 R2 2.88624 -0.00400 0.00000 -0.00553 -0.00651 2.87973 R3 2.12605 0.00015 0.00000 0.00141 0.00141 2.12745 R4 2.11625 0.00203 0.00000 0.00248 0.00334 2.11959 R5 2.63786 -0.00028 0.00000 -0.00329 -0.00322 2.63465 R6 2.08615 -0.00068 0.00000 -0.00260 -0.00260 2.08355 R7 4.55320 -0.00125 0.00000 -0.00667 -0.00752 4.54568 R8 2.82061 -0.00184 0.00000 -0.00391 -0.00408 2.81653 R9 2.64432 -0.00028 0.00000 -0.01030 -0.00934 2.63498 R10 2.08351 -0.00009 0.00000 -0.00023 -0.00023 2.08328 R11 4.50541 0.00051 0.00000 0.02213 0.02215 4.52756 R12 2.12842 -0.00043 0.00000 -0.00049 -0.00049 2.12793 R13 2.12006 -0.00037 0.00000 0.00089 0.00089 2.12096 R14 4.16784 0.00045 0.00000 0.01896 0.01997 4.18782 R15 2.08156 -0.00078 0.00000 -0.00156 -0.00156 2.08000 R16 2.64911 -0.01075 0.00000 -0.00910 -0.00801 2.64111 R17 2.07815 -0.00009 0.00000 0.00142 0.00142 2.07957 R18 2.66182 0.00198 0.00000 0.00007 -0.00001 2.66181 R19 2.81151 0.00102 0.00000 0.00291 0.00284 2.81436 R20 2.06164 0.00074 0.00000 0.00271 0.00246 2.06410 R21 2.81771 0.00009 0.00000 -0.00304 -0.00295 2.81476 R22 2.05984 0.00207 0.00000 0.00539 0.00552 2.06535 R23 2.30661 -0.00014 0.00000 -0.00007 -0.00007 2.30654 R24 2.66286 0.00002 0.00000 -0.00036 -0.00034 2.66252 R25 2.30688 0.00030 0.00000 -0.00030 -0.00030 2.30658 R26 2.66160 0.00049 0.00000 0.00051 0.00044 2.66204 A1 1.98380 -0.00132 0.00000 0.00147 -0.00123 1.98256 A2 1.88654 0.00075 0.00000 -0.00894 -0.00765 1.87889 A3 1.91281 -0.00007 0.00000 0.00735 0.00598 1.91880 A4 1.91011 -0.00036 0.00000 -0.00474 -0.00445 1.90565 A5 1.90825 0.00123 0.00000 0.00451 0.00715 1.91539 A6 1.85807 -0.00017 0.00000 0.00009 -0.00002 1.85804 A7 2.11285 -0.00052 0.00000 -0.01597 -0.01520 2.09765 A8 2.02293 -0.00001 0.00000 0.00751 0.00713 2.03006 A9 1.47493 -0.00012 0.00000 -0.02503 -0.02700 1.44793 A10 2.08492 0.00039 0.00000 0.00529 0.00513 2.09005 A11 2.13127 0.00101 0.00000 0.02442 0.02422 2.15549 A12 1.41085 -0.00055 0.00000 0.01263 0.01363 1.42448 A13 2.07865 -0.00049 0.00000 0.01417 0.01402 2.09267 A14 2.04477 -0.00089 0.00000 -0.01333 -0.01313 2.03164 A15 1.43799 0.00063 0.00000 0.00986 0.00850 1.44649 A16 2.08219 0.00122 0.00000 0.00824 0.00816 2.09035 A17 2.17275 0.00028 0.00000 -0.01158 -0.01129 2.16147 A18 1.45342 -0.00090 0.00000 -0.02536 -0.02490 1.42852 A19 1.96962 0.00021 0.00000 0.01506 0.01130 1.98093 A20 1.90866 -0.00064 0.00000 -0.00431 -0.00360 1.90506 A21 1.92231 -0.00003 0.00000 -0.00534 -0.00387 1.91844 A22 1.87273 0.00015 0.00000 0.00082 0.00241 1.87514 A23 1.92530 0.00018 0.00000 -0.00567 -0.00496 1.92034 A24 1.86134 0.00013 0.00000 -0.00130 -0.00189 1.85944 A25 1.81788 -0.00086 0.00000 -0.04902 -0.05299 1.76489 A26 2.07634 0.00337 0.00000 0.02304 0.02402 2.10036 A27 2.06580 0.00006 0.00000 0.00036 -0.00159 2.06421 A28 2.12793 -0.00337 0.00000 -0.02249 -0.02158 2.10634 A29 2.05231 0.00197 0.00000 0.01006 0.00901 2.06133 A30 2.06424 0.00468 0.00000 0.03449 0.03502 2.09925 A31 2.15423 -0.00660 0.00000 -0.04420 -0.04374 2.11049 A32 1.87048 -0.00069 0.00000 -0.00289 -0.00278 1.86771 A33 2.20137 0.00035 0.00000 0.00172 0.00235 2.20372 A34 2.10683 0.00023 0.00000 -0.00507 -0.00581 2.10102 A35 1.86339 0.00022 0.00000 0.00377 0.00340 1.86679 A36 2.21649 -0.00054 0.00000 -0.01212 -0.01147 2.20502 A37 2.08449 0.00012 0.00000 0.01385 0.01381 2.09829 A38 2.35168 -0.00001 0.00000 0.00030 0.00025 2.35192 A39 1.90394 0.00003 0.00000 -0.00082 -0.00074 1.90320 A40 2.02757 -0.00002 0.00000 0.00052 0.00047 2.02804 A41 2.35120 0.00000 0.00000 0.00036 0.00042 2.35162 A42 1.90251 0.00005 0.00000 0.00053 0.00039 1.90290 A43 2.02933 -0.00005 0.00000 -0.00080 -0.00073 2.02860 A44 1.11404 -0.00135 0.00000 0.00644 0.00609 1.12014 A45 0.96022 0.00126 0.00000 0.00449 0.00384 0.96406 A46 1.11170 -0.00117 0.00000 0.00473 0.00462 1.11632 A47 1.72246 0.00027 0.00000 0.08721 0.08330 1.80576 A48 1.88370 0.00040 0.00000 0.00047 0.00038 1.88408 D1 -0.43207 -0.00008 0.00000 -0.10568 -0.10506 -0.53713 D2 3.08404 0.00023 0.00000 -0.09796 -0.09808 2.98596 D3 1.73976 0.00091 0.00000 -0.09764 -0.09769 1.64206 D4 1.69196 -0.00086 0.00000 -0.11716 -0.11692 1.57503 D5 -1.07512 -0.00055 0.00000 -0.10944 -0.10995 -1.18506 D6 -2.41940 0.00013 0.00000 -0.10912 -0.10956 -2.52896 D7 -2.57295 -0.00069 0.00000 -0.11807 -0.11801 -2.69097 D8 0.94316 -0.00038 0.00000 -0.11035 -0.11104 0.83212 D9 -0.40113 0.00030 0.00000 -0.11003 -0.11065 -0.51178 D10 -0.17053 0.00024 0.00000 0.14131 0.14122 -0.02931 D11 1.91246 0.00012 0.00000 0.14904 0.14907 2.06153 D12 -2.33062 -0.00012 0.00000 0.14183 0.14245 -2.18817 D13 -2.28140 0.00043 0.00000 0.15521 0.15501 -2.12639 D14 -0.19841 0.00031 0.00000 0.16295 0.16285 -0.03556 D15 1.84169 0.00007 0.00000 0.15573 0.15624 1.99793 D16 1.97286 0.00014 0.00000 0.15524 0.15353 2.12639 D17 -2.22733 0.00002 0.00000 0.16297 0.16137 -2.06596 D18 -0.18723 -0.00022 0.00000 0.15576 0.15476 -0.03247 D19 0.45326 -0.00064 0.00000 0.11624 0.11441 0.56767 D20 -1.73187 0.00023 0.00000 0.10630 0.10688 -1.62499 D21 2.48957 0.00011 0.00000 0.10950 0.10842 2.59799 D22 -2.75006 0.00020 0.00000 0.02394 0.02288 -2.72718 D23 0.56148 0.00012 0.00000 0.02035 0.01948 0.58097 D24 0.00398 -0.00021 0.00000 0.01619 0.01587 0.01985 D25 -2.96766 -0.00029 0.00000 0.01260 0.01248 -2.95518 D26 1.71374 -0.00001 0.00000 0.05309 0.05478 1.76852 D27 -1.25790 -0.00008 0.00000 0.04950 0.05139 -1.20652 D28 0.22998 -0.00017 0.00000 0.05860 0.05760 0.28758 D29 -1.92511 -0.00063 0.00000 -0.07187 -0.07164 -1.99676 D30 2.38499 -0.00058 0.00000 0.02922 0.02708 2.41206 D31 0.22989 -0.00104 0.00000 -0.10125 -0.10216 0.12773 D32 -1.81891 -0.00029 0.00000 0.04749 0.04677 -1.77214 D33 2.30918 -0.00075 0.00000 -0.08298 -0.08247 2.22671 D34 0.69382 -0.00037 0.00000 -0.11125 -0.11174 0.58207 D35 -1.40984 0.00020 0.00000 -0.11563 -0.11586 -1.52571 D36 2.85226 -0.00013 0.00000 -0.11156 -0.11236 2.73990 D37 -2.86314 -0.00049 0.00000 -0.08631 -0.08626 -2.94940 D38 1.31639 0.00008 0.00000 -0.09069 -0.09038 1.22601 D39 -0.70469 -0.00025 0.00000 -0.08663 -0.08688 -0.79157 D40 -1.49504 -0.00096 0.00000 -0.10681 -0.10700 -1.60204 D41 2.68449 -0.00039 0.00000 -0.11118 -0.11112 2.57337 D42 0.66340 -0.00072 0.00000 -0.10712 -0.10761 0.55579 D43 -0.61387 -0.00044 0.00000 0.02445 0.02507 -0.58880 D44 2.69045 -0.00014 0.00000 0.02655 0.02743 2.71788 D45 2.95206 0.00020 0.00000 0.00408 0.00373 2.95579 D46 -0.02682 0.00050 0.00000 0.00619 0.00610 -0.02072 D47 1.15675 0.00025 0.00000 0.04164 0.04028 1.19704 D48 -1.82212 0.00054 0.00000 0.04374 0.04265 -1.77947 D49 2.07736 0.00070 0.00000 -0.05877 -0.05962 2.01774 D50 -0.02105 0.00079 0.00000 -0.08054 -0.08013 -0.10118 D51 -2.13503 -0.00016 0.00000 -0.06905 -0.06961 -2.20464 D52 -0.31562 0.00023 0.00000 -0.07772 -0.07539 -0.39101 D53 0.54220 -0.00074 0.00000 -0.15938 -0.15991 0.38229 D54 -0.02489 0.00010 0.00000 0.01958 0.01966 -0.00523 D55 2.94490 0.00098 0.00000 0.02563 0.02527 2.97017 D56 -2.99125 -0.00068 0.00000 0.01113 0.01158 -2.97967 D57 -0.02146 0.00020 0.00000 0.01719 0.01718 -0.00427 D58 -0.03497 0.00023 0.00000 0.02643 0.02662 -0.00835 D59 2.59007 -0.00009 0.00000 0.04265 0.04326 2.63333 D60 -2.69743 0.00043 0.00000 0.04143 0.04165 -2.65579 D61 -0.07240 0.00012 0.00000 0.05764 0.05829 -0.01411 D62 -3.08641 -0.00039 0.00000 -0.02921 -0.02938 -3.11578 D63 0.03625 -0.00015 0.00000 -0.02282 -0.02303 0.01321 D64 -0.39274 -0.00052 0.00000 -0.04103 -0.04072 -0.43346 D65 2.72991 -0.00028 0.00000 -0.03464 -0.03438 2.69554 D66 -1.97491 0.00120 0.00000 0.02996 0.03212 -1.94279 D67 1.70456 0.00164 0.00000 0.04591 0.04781 1.75238 D68 -3.12093 -0.00048 0.00000 -0.02767 -0.02740 3.13485 D69 0.02293 -0.00023 0.00000 -0.02193 -0.02201 0.00092 D70 0.49069 0.00004 0.00000 -0.03357 -0.03416 0.45653 D71 -2.64863 0.00028 0.00000 -0.02782 -0.02877 -2.67740 D72 1.91363 0.00041 0.00000 0.02563 0.02333 1.93696 D73 1.15031 -0.00018 0.00000 0.09243 0.09391 1.24422 D74 -1.80194 0.00005 0.00000 0.03978 0.03796 -1.76398 D75 -2.56526 -0.00054 0.00000 0.10657 0.10854 -2.45672 D76 -0.00020 0.00015 0.00000 0.00771 0.00758 0.00738 D77 -3.14000 0.00034 0.00000 0.01225 0.01185 -3.12815 D78 -0.02166 -0.00002 0.00000 0.00883 0.00906 -0.01260 D79 3.10492 0.00017 0.00000 0.01390 0.01409 3.11902 Item Value Threshold Converged? Maximum Force 0.010754 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.271618 0.001800 NO RMS Displacement 0.070920 0.001200 NO Predicted change in Energy=-1.158331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487094 0.618348 0.326125 2 6 0 0.354360 -0.011294 -0.409265 3 6 0 0.161724 2.690478 -0.225744 4 6 0 1.368103 2.132627 0.448698 5 1 0 1.519344 0.165182 1.356185 6 1 0 2.458453 0.353375 -0.168168 7 1 0 1.304919 2.411272 1.537900 8 1 0 2.294339 2.622746 0.046747 9 6 0 -0.917651 0.557072 -0.357048 10 1 0 -1.810182 -0.059359 -0.543895 11 6 0 -1.017908 1.948099 -0.265863 12 1 0 -1.988175 2.454005 -0.382741 13 1 0 0.122149 3.787125 -0.331294 14 1 0 0.466466 -1.079684 -0.657519 15 6 0 0.831320 2.216844 -2.220976 16 6 0 0.919629 0.814905 -2.325102 17 6 0 -0.235335 0.367059 -3.152215 18 6 0 -0.371061 2.636245 -2.993233 19 1 0 1.665097 2.907922 -2.078536 20 1 0 1.835399 0.219346 -2.290650 21 8 0 -0.636703 -0.713164 -3.554466 22 8 0 -0.894848 3.707793 -3.252602 23 8 0 -0.993364 1.492645 -3.531128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490079 0.000000 3 C 2.520890 2.714840 0.000000 4 C 1.523885 2.521939 1.490442 0.000000 5 H 1.125798 2.122533 3.274561 2.171922 0.000000 6 H 1.121639 2.149028 3.277243 2.176034 1.800276 7 H 2.171673 3.250207 2.120210 1.126054 2.263607 8 H 2.178832 3.302974 2.151020 1.122361 2.890478 9 C 2.500656 1.394195 2.394517 2.890722 3.004611 10 H 3.476816 2.169257 3.398711 3.986420 3.840113 11 C 2.897193 2.396436 1.394370 2.497538 3.499640 12 H 3.993698 3.400863 2.168556 3.472632 4.534894 13 H 3.512324 3.806309 1.102425 2.213176 4.232990 14 H 2.211910 1.102567 3.807021 3.515054 2.590993 15 C 3.077816 2.911080 2.157229 2.724405 4.180762 16 C 2.718392 2.161611 2.915389 3.103463 3.785983 17 C 3.889570 2.831018 3.757681 4.319122 4.842037 18 C 4.306133 3.769958 2.818828 3.889114 5.347636 19 H 3.325090 3.609199 2.395881 2.660112 4.397859 20 H 2.669837 2.405469 3.629259 3.373876 3.660906 21 O 4.619786 3.371515 4.827282 5.305007 5.434567 22 O 5.293921 4.845275 3.363502 4.615378 6.294389 23 O 4.668562 3.718094 3.700621 4.671736 5.653467 6 7 8 9 10 6 H 0.000000 7 H 2.911400 0.000000 8 H 2.285425 1.802002 0.000000 9 C 3.387513 3.459581 3.840175 0.000000 10 H 4.304970 4.487955 4.938587 1.100686 0.000000 11 C 3.825935 2.977183 3.394681 1.397613 2.175980 12 H 4.922518 3.812500 4.307303 2.178310 2.524806 13 H 4.156388 2.604957 2.493412 3.393389 4.309819 14 H 2.502226 4.208282 4.188687 2.164493 2.497419 15 C 3.214669 3.793580 2.729056 3.047618 3.869268 16 C 2.689489 4.197573 3.283867 2.704684 3.374745 17 C 4.020101 5.343068 4.660551 2.883509 3.076575 18 C 4.604198 4.836392 4.043021 3.401646 3.916198 19 H 3.287039 3.668105 2.234748 3.893662 4.820523 20 H 2.216098 4.443394 3.383842 3.381149 4.052048 21 O 4.710043 6.282053 5.717346 3.451944 3.296673 22 O 5.657780 5.428522 4.715288 4.279229 4.729309 23 O 4.952017 5.641013 4.988719 3.309957 3.464025 11 12 13 14 15 11 C 0.000000 12 H 1.100463 0.000000 13 H 2.164723 2.496663 0.000000 14 H 3.394736 4.311348 4.889867 0.000000 15 C 2.704502 3.374152 2.557264 3.666690 0.000000 16 C 3.046086 3.861960 3.666787 2.564305 1.408571 17 C 3.382771 3.885586 4.447723 2.968013 2.329521 18 C 2.886260 3.076188 2.941716 4.468237 1.489295 19 H 3.377211 4.053166 2.491292 4.399660 1.092273 20 H 3.902527 4.822193 4.416260 2.495711 2.236746 21 O 4.247652 4.681589 5.587244 3.121477 3.538112 22 O 3.468757 3.317145 3.094288 5.613160 2.503365 23 O 3.296968 3.438925 4.092425 4.123786 2.360177 16 17 18 19 20 16 C 0.000000 17 C 1.489505 0.000000 18 C 2.330141 2.278795 0.000000 19 H 2.235450 3.349689 2.248648 0.000000 20 H 1.092938 2.247677 3.347162 2.702302 0.000000 21 O 2.503698 1.220567 3.406478 4.537502 2.928839 22 O 3.538556 3.406691 1.220590 2.927720 4.533086 23 O 2.360799 1.408946 1.408693 3.343718 3.340955 21 22 23 21 O 0.000000 22 O 4.438764 0.000000 23 O 2.234580 2.234763 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 -2.396224 0.748990 -0.530435 2 6 0 -1.309033 1.359641 0.285320 3 6 0 -1.292267 -1.355019 0.311772 4 6 0 -2.400778 -0.774543 -0.497963 5 1 0 -3.377527 1.130481 -0.131772 6 1 0 -2.324301 1.105153 -1.591589 7 1 0 -3.369630 -1.131588 -0.048694 8 1 0 -2.365381 -1.179410 -1.544158 9 6 0 -0.845149 0.714206 1.430747 10 1 0 -0.355624 1.287842 2.232506 11 6 0 -0.833056 -0.683291 1.444103 12 1 0 -0.331665 -1.236772 2.252363 13 1 0 -1.134222 -2.442065 0.218526 14 1 0 -1.167413 2.447496 0.175007 15 6 0 0.271339 -0.704598 -1.024538 16 6 0 0.275320 0.703953 -1.030911 17 6 0 1.463194 1.138632 -0.244378 18 6 0 1.462796 -1.140162 -0.244336 19 1 0 -0.151565 -1.352979 -1.795132 20 1 0 -0.132833 1.349199 -1.812948 21 8 0 1.943552 2.218380 0.060884 22 8 0 1.947627 -2.220373 0.052180 23 8 0 2.150486 -0.001033 0.218137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571733 0.8609035 0.6526535 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8235329037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012897 0.001948 -0.002207 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514563610456E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.000199193 0.000804824 0.000429851 2 6 -0.000447592 0.000816070 -0.000936233 3 6 -0.000194637 -0.000501846 -0.000574951 4 6 -0.000341404 -0.000488180 -0.000000047 5 1 -0.000177890 0.000132878 0.000084126 6 1 0.000694357 -0.000386516 -0.000017251 7 1 0.000095007 -0.000083736 -0.000019780 8 1 0.000076377 -0.000048700 0.000151503 9 6 0.000252443 0.000887178 0.000332371 10 1 -0.000316508 0.000597514 0.000010284 11 6 0.001059623 -0.000969216 0.000311476 12 1 -0.000428663 -0.000912423 -0.000092155 13 1 0.000249110 0.000038580 0.000112539 14 1 0.000220072 0.000123887 0.000023413 15 6 -0.000501106 0.000839215 0.000182801 16 6 -0.000704140 -0.001043155 0.000185397 17 6 -0.000048139 -0.000026950 -0.000115575 18 6 0.000064670 -0.000027558 -0.000185444 19 1 0.000647849 0.000100609 -0.000168916 20 1 0.000088734 0.000193346 0.000341646 21 8 0.000049362 -0.000067108 -0.000111418 22 8 -0.000108739 0.000081797 0.000110897 23 8 -0.000029593 -0.000060510 -0.000054531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059623 RMS 0.000424093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944240 RMS 0.000270621 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 34 35 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 --- -0.14459 -0.00198 0.00117 0.00802 0.00893 Eigenvalues --- 0.01137 0.01234 0.01607 0.02020 0.02268 Eigenvalues --- 0.02434 0.02655 0.02804 0.03364 0.03581 Eigenvalues --- 0.03842 0.03994 0.04334 0.04436 0.04584 Eigenvalues --- 0.04789 0.05087 0.05467 0.05915 0.06160 Eigenvalues --- 0.06452 0.06675 0.07440 0.08250 0.08758 Eigenvalues --- 0.09042 0.09673 0.10585 0.12369 0.13020 Eigenvalues --- 0.13239 0.16745 0.16994 0.22434 0.27259 Eigenvalues --- 0.28528 0.29031 0.30412 0.31597 0.31759 Eigenvalues --- 0.32001 0.32205 0.32544 0.33436 0.34041 Eigenvalues --- 0.35124 0.36574 0.37780 0.39442 0.40364 Eigenvalues --- 0.42139 0.45502 0.47703 0.50006 0.60670 Eigenvalues --- 0.72062 1.19059 1.20263 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32744 0.31733 0.28194 0.27142 0.26015 R16 A47 D72 D73 D60 1 0.22568 0.20288 -0.20148 -0.18606 -0.18394 RFO step: Lambda0=5.332378311D-06 Lambda=-1.99934994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04260966 RMS(Int)= 0.00409739 Iteration 2 RMS(Cart)= 0.00414135 RMS(Int)= 0.00059952 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00059943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81584 0.00014 0.00000 0.00181 0.00238 2.81822 R2 2.87973 -0.00079 0.00000 -0.00638 -0.00729 2.87244 R3 2.12745 0.00002 0.00000 0.00000 0.00000 2.12745 R4 2.11959 0.00059 0.00000 0.00303 0.00334 2.12293 R5 2.63465 -0.00050 0.00000 -0.00673 -0.00671 2.62793 R6 2.08355 -0.00010 0.00000 0.00269 0.00269 2.08624 R7 4.54568 -0.00047 0.00000 -0.01799 -0.01887 4.52681 R8 2.81653 -0.00010 0.00000 -0.00315 -0.00351 2.81302 R9 2.63498 -0.00020 0.00000 -0.01013 -0.00993 2.62505 R10 2.08328 0.00002 0.00000 -0.00044 -0.00044 2.08284 R11 4.52756 -0.00001 0.00000 0.00874 0.00895 4.53651 R12 2.12793 -0.00005 0.00000 -0.00214 -0.00214 2.12580 R13 2.12096 -0.00001 0.00000 0.00212 0.00212 2.12308 R14 4.18782 0.00019 0.00000 0.26084 0.26079 4.44861 R15 2.08000 -0.00008 0.00000 -0.00006 -0.00006 2.07994 R16 2.64111 -0.00194 0.00000 -0.00733 -0.00710 2.63401 R17 2.07957 -0.00003 0.00000 0.00111 0.00111 2.08069 R18 2.66181 0.00054 0.00000 -0.00391 -0.00294 2.65887 R19 2.81436 0.00010 0.00000 -0.00445 -0.00440 2.80996 R20 2.06410 0.00044 0.00000 -0.00425 -0.00396 2.06014 R21 2.81476 0.00011 0.00000 0.00734 0.00748 2.82223 R22 2.06535 0.00021 0.00000 0.00094 0.00146 2.06682 R23 2.30654 0.00008 0.00000 -0.00014 -0.00014 2.30640 R24 2.66252 0.00009 0.00000 -0.00280 -0.00301 2.65951 R25 2.30658 0.00009 0.00000 0.00028 0.00028 2.30686 R26 2.66204 0.00018 0.00000 0.00048 0.00020 2.66225 A1 1.98256 -0.00010 0.00000 0.00157 0.00160 1.98416 A2 1.87889 0.00004 0.00000 -0.01065 -0.01110 1.86779 A3 1.91880 -0.00004 0.00000 0.01259 0.01368 1.93248 A4 1.90565 -0.00008 0.00000 0.00383 0.00437 1.91002 A5 1.91539 0.00015 0.00000 -0.01289 -0.01447 1.90092 A6 1.85804 0.00003 0.00000 0.00593 0.00644 1.86448 A7 2.09765 -0.00012 0.00000 -0.00174 -0.00174 2.09591 A8 2.03006 -0.00013 0.00000 -0.01839 -0.01836 2.01170 A9 1.44793 0.00016 0.00000 0.07172 0.07187 1.51980 A10 2.09005 0.00019 0.00000 0.00591 0.00527 2.09531 A11 2.15549 0.00013 0.00000 -0.02055 -0.02157 2.13392 A12 1.42448 -0.00017 0.00000 -0.02132 -0.02054 1.40394 A13 2.09267 -0.00028 0.00000 0.00198 0.00230 2.09497 A14 2.03164 -0.00013 0.00000 -0.00966 -0.00990 2.02174 A15 1.44649 0.00027 0.00000 -0.04345 -0.04451 1.40198 A16 2.09035 0.00035 0.00000 0.01259 0.01244 2.10279 A17 2.16147 0.00003 0.00000 -0.00510 -0.00560 2.15586 A18 1.42852 -0.00019 0.00000 0.03255 0.03310 1.46162 A19 1.98093 -0.00009 0.00000 -0.00111 -0.00149 1.97944 A20 1.90506 -0.00008 0.00000 0.00617 0.00656 1.91162 A21 1.91844 0.00001 0.00000 -0.00444 -0.00474 1.91371 A22 1.87514 0.00011 0.00000 0.01255 0.01261 1.88775 A23 1.92034 0.00011 0.00000 -0.00944 -0.00935 1.91099 A24 1.85944 -0.00006 0.00000 -0.00332 -0.00332 1.85613 A25 1.76489 -0.00026 0.00000 -0.04228 -0.04333 1.72156 A26 2.10036 0.00065 0.00000 0.01794 0.01809 2.11845 A27 2.06421 0.00008 0.00000 -0.00339 -0.00381 2.06040 A28 2.10634 -0.00073 0.00000 -0.01538 -0.01521 2.09113 A29 2.06133 0.00036 0.00000 0.00704 0.00681 2.06813 A30 2.09925 0.00086 0.00000 0.02080 0.02097 2.12023 A31 2.11049 -0.00122 0.00000 -0.02730 -0.02728 2.08320 A32 1.86771 -0.00010 0.00000 0.00637 0.00619 1.87390 A33 2.20372 -0.00005 0.00000 0.00423 0.00549 2.20921 A34 2.10102 0.00013 0.00000 0.00523 0.00359 2.10462 A35 1.86679 0.00002 0.00000 -0.00671 -0.00709 1.85969 A36 2.20502 -0.00016 0.00000 0.01665 0.01753 2.22255 A37 2.09829 0.00008 0.00000 -0.02921 -0.03025 2.06804 A38 2.35192 0.00000 0.00000 -0.00389 -0.00417 2.34775 A39 1.90320 -0.00005 0.00000 0.00269 0.00290 1.90610 A40 2.02804 0.00004 0.00000 0.00103 0.00077 2.02882 A41 2.35162 -0.00003 0.00000 0.00187 0.00177 2.35339 A42 1.90290 0.00001 0.00000 -0.00109 -0.00089 1.90201 A43 2.02860 0.00002 0.00000 -0.00075 -0.00085 2.02775 A44 1.12014 -0.00032 0.00000 0.02068 0.02053 1.14066 A45 0.96406 0.00018 0.00000 -0.01861 -0.01929 0.94477 A46 1.11632 -0.00024 0.00000 -0.00233 -0.00287 1.11346 A47 1.80576 0.00011 0.00000 -0.05994 -0.06113 1.74463 A48 1.88408 0.00012 0.00000 -0.00141 -0.00148 1.88261 D1 -0.53713 -0.00010 0.00000 -0.01792 -0.01803 -0.55516 D2 2.98596 0.00003 0.00000 0.02052 0.01978 3.00574 D3 1.64206 0.00012 0.00000 0.00197 0.00238 1.64444 D4 1.57503 -0.00024 0.00000 -0.01955 -0.01929 1.55575 D5 -1.18506 -0.00011 0.00000 0.01889 0.01853 -1.16653 D6 -2.52896 -0.00002 0.00000 0.00034 0.00113 -2.52783 D7 -2.69097 -0.00020 0.00000 -0.01179 -0.01067 -2.70164 D8 0.83212 -0.00006 0.00000 0.02665 0.02714 0.85926 D9 -0.51178 0.00002 0.00000 0.00810 0.00974 -0.50203 D10 -0.02931 -0.00002 0.00000 0.03088 0.03059 0.00128 D11 2.06153 0.00000 0.00000 0.05041 0.05034 2.11186 D12 -2.18817 -0.00011 0.00000 0.04744 0.04741 -2.14076 D13 -2.12639 0.00005 0.00000 0.04069 0.04060 -2.08579 D14 -0.03556 0.00008 0.00000 0.06023 0.06034 0.02479 D15 1.99793 -0.00003 0.00000 0.05726 0.05742 2.05535 D16 2.12639 -0.00003 0.00000 0.03865 0.03857 2.16496 D17 -2.06596 0.00000 0.00000 0.05819 0.05832 -2.00764 D18 -0.03247 -0.00011 0.00000 0.05522 0.05540 0.02292 D19 0.56767 -0.00014 0.00000 -0.05109 -0.05024 0.51742 D20 -1.62499 -0.00009 0.00000 -0.05286 -0.05158 -1.67657 D21 2.59799 -0.00009 0.00000 -0.05397 -0.05272 2.54527 D22 -2.72718 0.00011 0.00000 -0.01496 -0.01527 -2.74245 D23 0.58097 0.00016 0.00000 -0.00780 -0.00752 0.57345 D24 0.01985 -0.00010 0.00000 -0.06005 -0.06010 -0.04025 D25 -2.95518 -0.00005 0.00000 -0.05288 -0.05235 -3.00753 D26 1.76852 -0.00011 0.00000 -0.09944 -0.09919 1.66933 D27 -1.20652 -0.00006 0.00000 -0.09228 -0.09144 -1.29795 D28 0.28758 0.00003 0.00000 -0.01980 -0.01933 0.26825 D29 -1.99676 -0.00026 0.00000 0.05832 0.05853 -1.93822 D30 2.41206 0.00002 0.00000 0.02298 0.02306 2.43512 D31 0.12773 -0.00027 0.00000 0.10110 0.10092 0.22865 D32 -1.77214 0.00016 0.00000 0.01125 0.01185 -1.76029 D33 2.22671 -0.00013 0.00000 0.08937 0.08972 2.31643 D34 0.58207 0.00002 0.00000 -0.02530 -0.02484 0.55723 D35 -1.52571 0.00009 0.00000 -0.04106 -0.04104 -1.56674 D36 2.73990 0.00005 0.00000 -0.03915 -0.03913 2.70077 D37 -2.94940 -0.00007 0.00000 -0.00920 -0.00881 -2.95821 D38 1.22601 0.00001 0.00000 -0.02496 -0.02501 1.20100 D39 -0.79157 -0.00004 0.00000 -0.02305 -0.02310 -0.81467 D40 -1.60204 -0.00011 0.00000 0.00696 0.00782 -1.59422 D41 2.57337 -0.00003 0.00000 -0.00881 -0.00838 2.56499 D42 0.55579 -0.00008 0.00000 -0.00690 -0.00647 0.54932 D43 -0.58880 -0.00017 0.00000 -0.00131 -0.00148 -0.59028 D44 2.71788 -0.00006 0.00000 -0.00230 -0.00225 2.71562 D45 2.95579 0.00003 0.00000 -0.01291 -0.01315 2.94263 D46 -0.02072 0.00014 0.00000 -0.01389 -0.01393 -0.03465 D47 1.19704 0.00000 0.00000 -0.06474 -0.06577 1.13127 D48 -1.77947 0.00011 0.00000 -0.06573 -0.06655 -1.84602 D49 2.01774 0.00016 0.00000 0.04761 0.04846 2.06620 D50 -0.10118 0.00031 0.00000 0.07732 0.07747 -0.02371 D51 -2.20464 0.00000 0.00000 0.04047 0.04031 -2.16433 D52 -0.39101 0.00007 0.00000 0.02769 0.02764 -0.36337 D53 0.38229 -0.00026 0.00000 0.07858 0.07710 0.45939 D54 -0.00523 0.00003 0.00000 0.01610 0.01576 0.01053 D55 2.97017 0.00012 0.00000 0.02187 0.02121 2.99138 D56 -2.97967 -0.00006 0.00000 0.01998 0.02010 -2.95957 D57 -0.00427 0.00003 0.00000 0.02575 0.02555 0.02128 D58 -0.00835 0.00012 0.00000 0.00662 0.00665 -0.00170 D59 2.63333 0.00005 0.00000 -0.04275 -0.04311 2.59021 D60 -2.65579 0.00011 0.00000 -0.02768 -0.02731 -2.68310 D61 -0.01411 0.00005 0.00000 -0.07704 -0.07708 -0.09118 D62 -3.11578 -0.00009 0.00000 0.00256 0.00236 -3.11343 D63 0.01321 -0.00009 0.00000 0.00585 0.00563 0.01884 D64 -0.43346 -0.00014 0.00000 0.03405 0.03446 -0.39900 D65 2.69554 -0.00014 0.00000 0.03735 0.03773 2.73326 D66 -1.94279 0.00019 0.00000 -0.00283 -0.00195 -1.94474 D67 1.75238 0.00025 0.00000 -0.04148 -0.04069 1.71168 D68 3.13485 -0.00013 0.00000 -0.04695 -0.04635 3.08851 D69 0.00092 -0.00011 0.00000 -0.01704 -0.01692 -0.01600 D70 0.45653 0.00001 0.00000 -0.01642 -0.01742 0.43911 D71 -2.67740 0.00003 0.00000 0.01349 0.01200 -2.66540 D72 1.93696 -0.00003 0.00000 -0.01637 -0.01798 1.91899 D73 1.24422 0.00005 0.00000 -0.04987 -0.04878 1.19543 D74 -1.76398 -0.00013 0.00000 -0.06358 -0.06485 -1.82882 D75 -2.45672 -0.00005 0.00000 -0.09708 -0.09565 -2.55238 D76 0.00738 0.00005 0.00000 0.02065 0.02042 0.02780 D77 -3.12815 0.00007 0.00000 0.04435 0.04384 -3.08432 D78 -0.01260 0.00002 0.00000 -0.01648 -0.01619 -0.02879 D79 3.11902 0.00002 0.00000 -0.01385 -0.01359 3.10543 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.157526 0.001800 NO RMS Displacement 0.044817 0.001200 NO Predicted change in Energy=-3.552885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496199 0.646822 0.348450 2 6 0 0.383881 -0.006924 -0.399513 3 6 0 0.138599 2.686480 -0.218408 4 6 0 1.359293 2.157314 0.449254 5 1 0 1.504319 0.201577 1.382428 6 1 0 2.487780 0.401437 -0.119089 7 1 0 1.326010 2.460434 1.532058 8 1 0 2.269356 2.649180 0.010998 9 6 0 -0.896231 0.534916 -0.359414 10 1 0 -1.785484 -0.079811 -0.566256 11 6 0 -1.019026 1.919766 -0.259669 12 1 0 -2.011851 2.382971 -0.369454 13 1 0 0.087824 3.782009 -0.328257 14 1 0 0.522706 -1.082685 -0.605083 15 6 0 0.845681 2.177540 -2.220871 16 6 0 0.885688 0.775944 -2.337577 17 6 0 -0.282500 0.385812 -3.182302 18 6 0 -0.335644 2.653291 -2.988463 19 1 0 1.693455 2.838939 -2.041084 20 1 0 1.772585 0.135986 -2.346155 21 8 0 -0.697919 -0.669473 -3.633302 22 8 0 -0.816465 3.747271 -3.237896 23 8 0 -1.005089 1.540792 -3.535186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491336 0.000000 3 C 2.514877 2.710606 0.000000 4 C 1.520029 2.521063 1.488584 0.000000 5 H 1.125798 2.115223 3.256165 2.171809 0.000000 6 H 1.123406 2.161433 3.278710 2.163239 1.806016 7 H 2.172344 3.272068 2.127245 1.124924 2.270819 8 H 2.172805 3.283051 2.143396 1.123484 2.908068 9 C 2.497461 1.390642 2.391649 2.893701 2.984588 10 H 3.483407 2.176984 3.387545 3.990690 3.833974 11 C 2.883843 2.387434 1.389117 2.493070 3.466400 12 H 3.979449 3.384086 2.177009 3.476466 4.493443 13 H 3.502977 3.801150 1.102193 2.204720 4.213360 14 H 2.201842 1.103989 3.808366 3.508432 2.561853 15 C 3.060667 2.881405 2.183768 2.719149 4.161971 16 C 2.757560 2.149601 2.949435 3.146253 3.814582 17 C 3.962083 2.888290 3.775588 4.361410 4.905448 18 C 4.303086 3.781154 2.810554 3.864802 5.338638 19 H 3.248716 3.536761 2.400619 2.603471 4.325724 20 H 2.756490 2.395483 3.701653 3.474318 3.738797 21 O 4.732984 3.473709 4.860420 5.374952 5.546723 22 O 5.274758 4.857081 3.339870 4.566942 6.269400 23 O 4.705130 3.762594 3.690751 4.673988 5.680982 6 7 8 9 10 6 H 0.000000 7 H 2.883654 0.000000 8 H 2.262074 1.799764 0.000000 9 C 3.395159 3.496232 3.824691 0.000000 10 H 4.323465 4.531794 4.921620 1.100656 0.000000 11 C 3.823974 3.000300 3.379166 1.393858 2.163276 12 H 4.922992 3.842273 4.306315 2.158708 2.480981 13 H 4.151122 2.596235 2.481427 3.393074 4.298788 14 H 2.510045 4.215015 4.166192 2.165725 2.516943 15 C 3.204453 3.794103 2.688966 3.032738 3.841408 16 C 2.762001 4.243284 3.307470 2.673286 3.317386 17 C 4.130130 5.395975 4.672469 2.892680 3.052780 18 C 4.612578 4.820103 3.972758 3.422524 3.929245 19 H 3.204127 3.611872 2.139792 3.852663 4.774645 20 H 2.354102 4.543459 3.481249 3.350950 3.984277 21 O 4.862636 6.369737 5.753182 3.494027 3.307155 22 O 5.642659 5.385035 4.613395 4.314076 4.766887 23 O 5.016771 5.653028 4.952367 3.333042 3.471299 11 12 13 14 15 11 C 0.000000 12 H 1.101052 0.000000 13 H 2.167434 2.523419 0.000000 14 H 3.392780 4.300032 4.891932 0.000000 15 C 2.718436 3.411076 2.594351 3.652965 0.000000 16 C 3.042033 3.853800 3.702753 2.566669 1.407016 17 C 3.381903 3.858940 4.451614 3.073580 2.325389 18 C 2.907126 3.121210 2.920621 4.513842 1.486965 19 H 3.372813 4.090422 2.530061 4.337267 1.090180 20 H 3.915148 4.824753 4.494865 2.465499 2.245616 21 O 4.264818 4.657954 5.599680 3.291015 3.533150 22 O 3.500091 3.393850 3.047120 5.661586 2.502224 23 O 3.297397 3.427054 4.062254 4.219276 2.357588 16 17 18 19 20 16 C 0.000000 17 C 1.493461 0.000000 18 C 2.332324 2.276370 0.000000 19 H 2.235250 3.350315 2.247050 0.000000 20 H 1.093712 2.232695 3.345745 2.721265 0.000000 21 O 2.505184 1.220492 3.404089 4.534621 2.899811 22 O 3.540718 3.404059 1.220737 2.925257 4.532081 23 O 2.365227 1.407353 1.408799 3.346590 3.332078 21 22 23 21 O 0.000000 22 O 4.435993 0.000000 23 O 2.233664 2.234393 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 -2.412494 0.747650 -0.552224 2 6 0 -1.317408 1.384886 0.234416 3 6 0 -1.313049 -1.322895 0.358091 4 6 0 -2.409592 -0.770834 -0.483754 5 1 0 -3.384527 1.139331 -0.140936 6 1 0 -2.364163 1.063714 -1.629167 7 1 0 -3.389196 -1.130158 -0.063377 8 1 0 -2.335846 -1.195606 -1.521225 9 6 0 -0.852272 0.781160 1.397622 10 1 0 -0.341091 1.362465 2.180068 11 6 0 -0.857418 -0.611263 1.460646 12 1 0 -0.365161 -1.115157 2.306866 13 1 0 -1.160226 -2.412549 0.293836 14 1 0 -1.211492 2.475151 0.096961 15 6 0 0.254791 -0.679045 -1.018928 16 6 0 0.306587 0.726993 -1.010816 17 6 0 1.520055 1.103538 -0.225874 18 6 0 1.427206 -1.170831 -0.247791 19 1 0 -0.214253 -1.307507 -1.776243 20 1 0 -0.041148 1.408197 -1.792639 21 8 0 2.064072 2.159444 0.054677 22 8 0 1.872437 -2.272352 0.032603 23 8 0 2.154574 -0.065096 0.234910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628420 0.8512331 0.6468229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3210313590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.005759 0.001288 0.010916 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.507020238582E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.000765791 -0.000283838 -0.001025596 2 6 0.001734202 -0.005240129 0.000936138 3 6 0.000192534 0.001660310 0.002084323 4 6 0.001722263 0.001159342 -0.000878034 5 1 0.000521842 0.000208666 0.000173612 6 1 -0.001253983 -0.001844597 -0.000336113 7 1 -0.000766303 -0.000049726 0.000304208 8 1 0.000623983 0.000280913 0.001142335 9 6 -0.000789428 -0.003742981 0.000337282 10 1 0.000522345 -0.001143484 0.000497163 11 6 -0.004104039 0.004357777 0.000011993 12 1 0.000645198 0.001659342 -0.000533820 13 1 -0.000695144 0.000033131 -0.000772403 14 1 -0.000409523 0.000905465 -0.001471261 15 6 0.000128814 0.000665301 -0.000878913 16 6 -0.000365516 0.000076001 -0.002231011 17 6 -0.000000416 -0.000959578 0.000109383 18 6 -0.000527464 0.000482139 0.000526605 19 1 0.001603556 0.000754730 -0.000802552 20 1 0.000939074 0.001428475 0.002591541 21 8 -0.000449623 -0.000113285 0.000855354 22 8 0.000033215 0.000019678 0.000098220 23 8 -0.000071374 -0.000313652 -0.000738454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005240129 RMS 0.001405813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596158 RMS 0.000825626 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 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 --- -0.14483 0.00047 0.00364 0.00862 0.00909 Eigenvalues --- 0.01133 0.01236 0.01607 0.02017 0.02280 Eigenvalues --- 0.02436 0.02658 0.02833 0.03355 0.03586 Eigenvalues --- 0.03855 0.03984 0.04330 0.04442 0.04580 Eigenvalues --- 0.04788 0.05073 0.05474 0.05934 0.06174 Eigenvalues --- 0.06485 0.06685 0.07439 0.08222 0.08754 Eigenvalues --- 0.09039 0.09690 0.10680 0.12369 0.12996 Eigenvalues --- 0.13257 0.16743 0.17012 0.22398 0.27316 Eigenvalues --- 0.28524 0.29020 0.30409 0.31630 0.31764 Eigenvalues --- 0.32000 0.32205 0.32543 0.33439 0.34031 Eigenvalues --- 0.35163 0.36567 0.37792 0.39446 0.40373 Eigenvalues --- 0.42228 0.45547 0.47686 0.49994 0.60859 Eigenvalues --- 0.72145 1.19059 1.20263 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.33113 0.31793 0.27839 0.27000 0.26313 R16 D72 A47 D73 D60 1 0.22463 -0.20402 0.19351 -0.18780 -0.18693 RFO step: Lambda0=2.165098228D-05 Lambda=-1.36093485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03984085 RMS(Int)= 0.00148641 Iteration 2 RMS(Cart)= 0.00169251 RMS(Int)= 0.00050559 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00050558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81822 0.00070 0.00000 -0.00144 -0.00114 2.81707 R2 2.87244 0.00264 0.00000 0.00633 0.00556 2.87800 R3 2.12745 0.00008 0.00000 0.00040 0.00040 2.12785 R4 2.12293 -0.00063 0.00000 -0.00178 -0.00166 2.12126 R5 2.62793 0.00213 0.00000 0.00422 0.00420 2.63213 R6 2.08624 -0.00066 0.00000 -0.00253 -0.00253 2.08371 R7 4.52681 -0.00039 0.00000 0.01032 0.00958 4.53638 R8 2.81302 0.00203 0.00000 0.00338 0.00305 2.81607 R9 2.62505 0.00207 0.00000 0.00624 0.00645 2.63150 R10 2.08284 0.00014 0.00000 0.00029 0.00029 2.08313 R11 4.53651 0.00191 0.00000 -0.00258 -0.00243 4.53408 R12 2.12580 0.00030 0.00000 0.00185 0.00185 2.12765 R13 2.12308 0.00018 0.00000 -0.00165 -0.00165 2.12143 R14 4.44861 -0.00088 0.00000 -0.19863 -0.19843 4.25018 R15 2.07994 0.00012 0.00000 0.00000 0.00000 2.07994 R16 2.63401 0.00660 0.00000 0.00569 0.00589 2.63990 R17 2.08069 0.00017 0.00000 -0.00070 -0.00070 2.07998 R18 2.65887 0.00108 0.00000 0.00132 0.00212 2.66099 R19 2.80996 0.00041 0.00000 0.00366 0.00369 2.81365 R20 2.06014 0.00103 0.00000 0.00330 0.00352 2.06367 R21 2.82223 0.00001 0.00000 -0.00655 -0.00644 2.81580 R22 2.06682 0.00080 0.00000 -0.00185 -0.00140 2.06541 R23 2.30640 -0.00007 0.00000 0.00013 0.00013 2.30652 R24 2.65951 0.00035 0.00000 0.00265 0.00248 2.66199 R25 2.30686 -0.00002 0.00000 -0.00026 -0.00026 2.30660 R26 2.66225 0.00088 0.00000 0.00049 0.00027 2.66252 A1 1.98416 0.00072 0.00000 -0.00191 -0.00173 1.98243 A2 1.86779 -0.00021 0.00000 0.00728 0.00691 1.87469 A3 1.93248 -0.00037 0.00000 -0.01077 -0.01014 1.92234 A4 1.91002 -0.00004 0.00000 -0.00510 -0.00473 1.90529 A5 1.90092 -0.00006 0.00000 0.01596 0.01472 1.91564 A6 1.86448 -0.00008 0.00000 -0.00612 -0.00559 1.85889 A7 2.09591 -0.00013 0.00000 -0.00123 -0.00106 2.09485 A8 2.01170 0.00056 0.00000 0.01456 0.01457 2.02627 A9 1.51980 -0.00035 0.00000 -0.05967 -0.05972 1.46009 A10 2.09531 -0.00023 0.00000 -0.00173 -0.00220 2.09312 A11 2.13392 -0.00011 0.00000 0.02077 0.02000 2.15392 A12 1.40394 0.00022 0.00000 0.01710 0.01757 1.42151 A13 2.09497 0.00010 0.00000 -0.00123 -0.00078 2.09419 A14 2.02174 0.00081 0.00000 0.00744 0.00721 2.02894 A15 1.40198 0.00002 0.00000 0.03627 0.03519 1.43717 A16 2.10279 -0.00084 0.00000 -0.00860 -0.00880 2.09399 A17 2.15586 -0.00008 0.00000 0.00436 0.00412 2.15998 A18 1.46162 0.00021 0.00000 -0.03022 -0.02970 1.43192 A19 1.97944 0.00028 0.00000 0.00246 0.00213 1.98158 A20 1.91162 0.00014 0.00000 -0.00678 -0.00645 1.90517 A21 1.91371 -0.00028 0.00000 0.00476 0.00454 1.91825 A22 1.88775 -0.00041 0.00000 -0.00989 -0.00978 1.87797 A23 1.91099 0.00036 0.00000 0.00759 0.00761 1.91859 A24 1.85613 -0.00011 0.00000 0.00160 0.00159 1.85772 A25 1.72156 0.00017 0.00000 0.02498 0.02354 1.74510 A26 2.11845 -0.00119 0.00000 -0.01080 -0.01062 2.10783 A27 2.06040 -0.00006 0.00000 0.00322 0.00279 2.06318 A28 2.09113 0.00122 0.00000 0.00820 0.00838 2.09951 A29 2.06813 -0.00093 0.00000 -0.00411 -0.00431 2.06383 A30 2.12023 -0.00136 0.00000 -0.01183 -0.01169 2.10854 A31 2.08320 0.00226 0.00000 0.01543 0.01544 2.09864 A32 1.87390 -0.00037 0.00000 -0.00516 -0.00528 1.86862 A33 2.20921 -0.00012 0.00000 -0.00608 -0.00492 2.20428 A34 2.10462 0.00063 0.00000 -0.00057 -0.00194 2.10268 A35 1.85969 0.00040 0.00000 0.00669 0.00637 1.86607 A36 2.22255 -0.00027 0.00000 -0.01800 -0.01717 2.20537 A37 2.06804 0.00018 0.00000 0.02828 0.02747 2.09551 A38 2.34775 -0.00001 0.00000 0.00361 0.00341 2.35117 A39 1.90610 -0.00018 0.00000 -0.00289 -0.00268 1.90342 A40 2.02882 0.00021 0.00000 -0.00010 -0.00029 2.02852 A41 2.35339 -0.00008 0.00000 -0.00120 -0.00127 2.35212 A42 1.90201 -0.00003 0.00000 0.00049 0.00064 1.90265 A43 2.02775 0.00011 0.00000 0.00071 0.00063 2.02839 A44 1.14066 0.00035 0.00000 -0.01602 -0.01611 1.12455 A45 0.94477 0.00005 0.00000 0.01630 0.01598 0.96075 A46 1.11346 0.00092 0.00000 0.00559 0.00510 1.11856 A47 1.74463 0.00086 0.00000 0.06272 0.06167 1.80630 A48 1.88261 0.00019 0.00000 0.00138 0.00133 1.88394 D1 -0.55516 -0.00009 0.00000 -0.00047 -0.00055 -0.55572 D2 3.00574 -0.00052 0.00000 -0.02888 -0.02940 2.97634 D3 1.64444 -0.00051 0.00000 -0.01631 -0.01596 1.62848 D4 1.55575 0.00017 0.00000 -0.00300 -0.00277 1.55297 D5 -1.16653 -0.00027 0.00000 -0.03141 -0.03162 -1.19815 D6 -2.52783 -0.00026 0.00000 -0.01884 -0.01819 -2.54601 D7 -2.70164 -0.00025 0.00000 -0.01180 -0.01085 -2.71249 D8 0.85926 -0.00069 0.00000 -0.04021 -0.03970 0.81957 D9 -0.50203 -0.00067 0.00000 -0.02764 -0.02626 -0.52829 D10 0.00128 -0.00001 0.00000 -0.00500 -0.00522 -0.00394 D11 2.11186 -0.00025 0.00000 -0.02087 -0.02087 2.09099 D12 -2.14076 -0.00046 0.00000 -0.02011 -0.02008 -2.16083 D13 -2.08579 -0.00019 0.00000 -0.00942 -0.00954 -2.09534 D14 0.02479 -0.00043 0.00000 -0.02529 -0.02520 -0.00041 D15 2.05535 -0.00064 0.00000 -0.02453 -0.02440 2.03095 D16 2.16496 -0.00004 0.00000 -0.00824 -0.00848 2.15649 D17 -2.00764 -0.00027 0.00000 -0.02412 -0.02413 -2.03177 D18 0.02292 -0.00048 0.00000 -0.02336 -0.02333 -0.00041 D19 0.51742 0.00076 0.00000 0.05579 0.05650 0.57393 D20 -1.67657 0.00015 0.00000 0.05433 0.05535 -1.62122 D21 2.54527 0.00027 0.00000 0.05533 0.05631 2.60158 D22 -2.74245 -0.00010 0.00000 0.01407 0.01377 -2.72868 D23 0.57345 0.00000 0.00000 0.00910 0.00929 0.58274 D24 -0.04025 0.00055 0.00000 0.04773 0.04774 0.00749 D25 -3.00753 0.00065 0.00000 0.04276 0.04326 -2.96427 D26 1.66933 0.00060 0.00000 0.08370 0.08397 1.75330 D27 -1.29795 0.00070 0.00000 0.07874 0.07949 -1.21846 D28 0.26825 0.00034 0.00000 0.02376 0.02407 0.29232 D29 -1.93822 0.00011 0.00000 -0.05610 -0.05587 -1.99409 D30 2.43512 -0.00011 0.00000 -0.01360 -0.01363 2.42150 D31 0.22865 -0.00034 0.00000 -0.09346 -0.09357 0.13509 D32 -1.76029 -0.00027 0.00000 -0.00146 -0.00103 -1.76132 D33 2.31643 -0.00050 0.00000 -0.08132 -0.08097 2.23545 D34 0.55723 0.00025 0.00000 0.00487 0.00522 0.56244 D35 -1.56674 0.00018 0.00000 0.01892 0.01890 -1.54784 D36 2.70077 0.00034 0.00000 0.01841 0.01838 2.71915 D37 -2.95821 0.00028 0.00000 -0.00364 -0.00327 -2.96148 D38 1.20100 0.00021 0.00000 0.01041 0.01041 1.21141 D39 -0.81467 0.00037 0.00000 0.00990 0.00989 -0.80478 D40 -1.59422 0.00031 0.00000 -0.02104 -0.02036 -1.61458 D41 2.56499 0.00024 0.00000 -0.00699 -0.00667 2.55832 D42 0.54932 0.00040 0.00000 -0.00750 -0.00720 0.54213 D43 -0.59028 0.00029 0.00000 0.00402 0.00390 -0.58637 D44 2.71562 0.00027 0.00000 0.00616 0.00625 2.72188 D45 2.94263 -0.00011 0.00000 0.00939 0.00919 2.95182 D46 -0.03465 -0.00013 0.00000 0.01153 0.01154 -0.02311 D47 1.13127 0.00034 0.00000 0.05619 0.05522 1.18649 D48 -1.84602 0.00033 0.00000 0.05833 0.05757 -1.78845 D49 2.06620 -0.00052 0.00000 -0.04452 -0.04388 2.02232 D50 -0.02371 -0.00065 0.00000 -0.06797 -0.06782 -0.09153 D51 -2.16433 0.00027 0.00000 -0.03698 -0.03713 -2.20147 D52 -0.36337 -0.00068 0.00000 -0.03328 -0.03314 -0.39651 D53 0.45939 -0.00021 0.00000 -0.08194 -0.08317 0.37622 D54 0.01053 -0.00020 0.00000 -0.00946 -0.00975 0.00079 D55 2.99138 -0.00053 0.00000 -0.01413 -0.01468 2.97670 D56 -2.95957 0.00014 0.00000 -0.01239 -0.01225 -2.97182 D57 0.02128 -0.00018 0.00000 -0.01706 -0.01718 0.00410 D58 -0.00170 -0.00009 0.00000 -0.00033 -0.00028 -0.00198 D59 2.59021 0.00060 0.00000 0.04247 0.04220 2.63241 D60 -2.68310 -0.00056 0.00000 0.02635 0.02666 -2.65643 D61 -0.09118 0.00013 0.00000 0.06915 0.06914 -0.02204 D62 -3.11343 -0.00008 0.00000 -0.00868 -0.00883 -3.12226 D63 0.01884 -0.00007 0.00000 -0.00940 -0.00959 0.00925 D64 -0.39900 0.00015 0.00000 -0.03508 -0.03476 -0.43376 D65 2.73326 0.00016 0.00000 -0.03580 -0.03551 2.69775 D66 -1.94474 0.00044 0.00000 0.00557 0.00637 -1.93837 D67 1.71168 0.00017 0.00000 0.03675 0.03748 1.74916 D68 3.08851 0.00075 0.00000 0.03231 0.03281 3.12131 D69 -0.01600 0.00022 0.00000 0.01002 0.01010 -0.00590 D70 0.43911 0.00030 0.00000 0.01045 0.00959 0.44870 D71 -2.66540 -0.00023 0.00000 -0.01184 -0.01311 -2.67852 D72 1.91899 0.00043 0.00000 0.01748 0.01618 1.93517 D73 1.19543 0.00042 0.00000 0.04939 0.05028 1.24571 D74 -1.82882 0.00123 0.00000 0.05664 0.05559 -1.77323 D75 -2.55238 0.00121 0.00000 0.08856 0.08968 -2.46269 D76 0.02780 -0.00026 0.00000 -0.01591 -0.01610 0.01170 D77 -3.08432 -0.00068 0.00000 -0.03373 -0.03419 -3.11850 D78 -0.02879 0.00020 0.00000 0.01560 0.01586 -0.01293 D79 3.10543 0.00021 0.00000 0.01502 0.01525 3.12068 Item Value Threshold Converged? Maximum Force 0.006596 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.147717 0.001800 NO RMS Displacement 0.039471 0.001200 NO Predicted change in Energy=-7.809137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485186 0.620064 0.335104 2 6 0 0.358175 -0.010596 -0.409471 3 6 0 0.158942 2.690008 -0.220868 4 6 0 1.371874 2.134942 0.443504 5 1 0 1.496414 0.175257 1.369473 6 1 0 2.464231 0.345843 -0.140644 7 1 0 1.327675 2.425329 1.530416 8 1 0 2.293612 2.618288 0.022749 9 6 0 -0.914031 0.554087 -0.357547 10 1 0 -1.809299 -0.056181 -0.551228 11 6 0 -1.016190 1.943899 -0.259991 12 1 0 -1.993701 2.437180 -0.372433 13 1 0 0.118785 3.786700 -0.324888 14 1 0 0.476104 -1.079337 -0.653860 15 6 0 0.830542 2.214642 -2.223542 16 6 0 0.914373 0.812814 -2.326982 17 6 0 -0.238442 0.369836 -3.160681 18 6 0 -0.370698 2.638558 -2.994381 19 1 0 1.665370 2.903045 -2.076152 20 1 0 1.828209 0.214155 -2.293915 21 8 0 -0.634930 -0.707759 -3.574627 22 8 0 -0.894174 3.711431 -3.248905 23 8 0 -0.994860 1.497384 -3.535920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490731 0.000000 3 C 2.520455 2.714503 0.000000 4 C 1.522972 2.521603 1.490199 0.000000 5 H 1.126010 2.120088 3.262206 2.171012 0.000000 6 H 1.122525 2.152856 3.288754 2.176085 1.801727 7 H 2.170843 3.261414 2.122025 1.125903 2.262123 8 H 2.178076 3.292987 2.149723 1.122612 2.901308 9 C 2.498072 1.392864 2.394183 2.892429 2.989374 10 H 3.478006 2.172582 3.394799 3.988781 3.830195 11 C 2.891982 2.394008 1.392531 2.496848 3.477992 12 H 3.988129 3.394746 2.172732 3.476233 4.509040 13 H 3.511441 3.805774 1.102346 2.211100 4.220337 14 H 2.210037 1.102652 3.807366 3.512577 2.590158 15 C 3.085111 2.909583 2.165115 2.722596 4.184763 16 C 2.729411 2.159678 2.920659 3.103694 3.795923 17 C 3.905640 2.840747 3.766113 4.324218 4.854883 18 C 4.313247 3.772405 2.824100 3.887061 5.347634 19 H 3.325451 3.602207 2.399331 2.650432 4.397921 20 H 2.682196 2.400551 3.635083 3.375075 3.678589 21 O 4.641552 3.389765 4.839705 5.315410 5.455866 22 O 5.297455 4.846055 3.364724 4.610225 6.288788 23 O 4.680294 3.725506 3.707179 4.673727 5.658388 6 7 8 9 10 6 H 0.000000 7 H 2.899735 0.000000 8 H 2.284691 1.800924 0.000000 9 C 3.391617 3.477240 3.833344 0.000000 10 H 4.311990 4.509073 4.931137 1.100656 0.000000 11 C 3.831626 2.988484 3.389621 1.396973 2.171213 12 H 4.929561 3.827861 4.309295 2.170702 2.506556 13 H 4.168279 2.599404 2.493172 3.393753 4.305400 14 H 2.499435 4.216505 4.175352 2.165260 2.506082 15 C 3.240342 3.792589 2.710964 3.046789 3.862905 16 C 2.720329 4.201255 3.268528 2.699755 3.365537 17 C 4.052856 5.355760 4.647694 2.889279 3.075439 18 C 4.630030 4.837740 4.025175 3.404868 3.911545 19 H 3.305095 3.653709 2.209335 3.889026 4.812041 20 H 2.249098 4.445823 3.370963 3.374160 4.042462 21 O 4.744166 6.303136 5.707895 3.466952 3.308268 22 O 5.680436 5.425181 4.696878 4.281258 4.723327 23 O 4.981893 5.650045 4.973389 3.316384 3.461973 11 12 13 14 15 11 C 0.000000 12 H 1.100680 0.000000 13 H 2.165247 2.507202 0.000000 14 H 3.394412 4.306394 4.890216 0.000000 15 C 2.709106 3.384151 2.565706 3.666037 0.000000 16 C 3.046125 3.862088 3.672239 2.563522 1.408138 17 C 3.390660 3.889625 4.454693 2.982420 2.329005 18 C 2.894150 3.090195 2.946866 4.474132 1.488917 19 H 3.377746 4.063065 2.497938 4.392794 1.092045 20 H 3.901214 4.820885 4.422926 2.488189 2.236569 21 O 4.261862 4.689451 5.597236 3.146958 3.537438 22 O 3.474574 3.332682 3.095421 5.618129 2.503276 23 O 3.306289 3.447978 4.097792 4.136363 2.359849 16 17 18 19 20 16 C 0.000000 17 C 1.490055 0.000000 18 C 2.330273 2.278650 0.000000 19 H 2.235169 3.349306 2.249150 0.000000 20 H 1.092969 2.246456 3.347174 2.702605 0.000000 21 O 2.503817 1.220559 3.406514 4.535936 2.925269 22 O 3.538752 3.406468 1.220601 2.929182 4.533687 23 O 2.361216 1.408665 1.408943 3.344194 3.340505 21 22 23 21 O 0.000000 22 O 4.438754 0.000000 23 O 2.234660 2.234842 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 -2.402717 0.753879 -0.526686 2 6 0 -1.308821 1.362785 0.282576 3 6 0 -1.300888 -1.351530 0.313506 4 6 0 -2.400076 -0.768962 -0.506917 5 1 0 -3.379194 1.127304 -0.108421 6 1 0 -2.349021 1.119715 -1.586565 7 1 0 -3.375046 -1.134620 -0.078681 8 1 0 -2.345539 -1.164770 -1.556022 9 6 0 -0.847738 0.718367 1.428088 10 1 0 -0.350230 1.283896 2.230650 11 6 0 -0.844255 -0.678513 1.443850 12 1 0 -0.347037 -1.222469 2.261397 13 1 0 -1.146553 -2.439015 0.220109 14 1 0 -1.170232 2.450887 0.170026 15 6 0 0.271999 -0.700764 -1.024497 16 6 0 0.280491 0.707347 -1.024594 17 6 0 1.473878 1.133817 -0.240874 18 6 0 1.459849 -1.144787 -0.244284 19 1 0 -0.156588 -1.344691 -1.795362 20 1 0 -0.123218 1.357691 -1.804758 21 8 0 1.965503 2.210463 0.057291 22 8 0 1.937146 -2.228198 0.052826 23 8 0 2.153891 -0.010237 0.220710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580504 0.8578960 0.6508428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6258425832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.005974 -0.000744 -0.009049 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514753029715E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.000044095 0.000228848 -0.000123189 2 6 0.000235100 -0.000544094 -0.000035924 3 6 -0.000001232 0.000127795 0.000166610 4 6 0.000202251 -0.000080075 -0.000062923 5 1 0.000060574 0.000097217 0.000035917 6 1 -0.000139683 -0.000298069 -0.000030019 7 1 -0.000136101 -0.000032975 0.000026138 8 1 0.000168117 -0.000024931 0.000279051 9 6 -0.000020330 -0.000238880 0.000141806 10 1 0.000042086 -0.000086520 0.000103829 11 6 -0.000441977 0.000237587 0.000171553 12 1 0.000087944 0.000146296 -0.000138088 13 1 -0.000002318 0.000031139 -0.000057217 14 1 0.000007550 0.000192505 -0.000279566 15 6 -0.000453877 0.000285050 -0.000219537 16 6 -0.000136965 -0.000302647 -0.000537460 17 6 -0.000028776 -0.000174092 -0.000036056 18 6 -0.000098741 0.000028952 0.000077156 19 1 0.000559282 0.000235716 -0.000161629 20 1 0.000215095 0.000209995 0.000641259 21 8 -0.000072454 0.000002142 0.000125694 22 8 -0.000007775 0.000003220 0.000019695 23 8 0.000006325 -0.000044175 -0.000107102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641259 RMS 0.000209535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515594 RMS 0.000113292 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 34 35 37 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 --- -0.14470 0.00093 0.00396 0.00876 0.00929 Eigenvalues --- 0.01153 0.01234 0.01627 0.02010 0.02258 Eigenvalues --- 0.02450 0.02641 0.02851 0.03361 0.03583 Eigenvalues --- 0.03863 0.03995 0.04328 0.04444 0.04580 Eigenvalues --- 0.04790 0.05083 0.05482 0.05929 0.06177 Eigenvalues --- 0.06472 0.06677 0.07440 0.08252 0.08759 Eigenvalues --- 0.09044 0.09678 0.10697 0.12370 0.13021 Eigenvalues --- 0.13231 0.16745 0.16989 0.22437 0.27268 Eigenvalues --- 0.28553 0.29045 0.30415 0.31611 0.31770 Eigenvalues --- 0.32001 0.32207 0.32551 0.33439 0.34040 Eigenvalues --- 0.35130 0.36589 0.37783 0.39454 0.40376 Eigenvalues --- 0.42231 0.45579 0.47706 0.50016 0.60919 Eigenvalues --- 0.72147 1.19059 1.20264 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32781 0.31839 0.28161 0.27092 0.25823 R16 D72 A47 D73 D60 1 0.22448 -0.20273 0.19979 -0.19017 -0.18464 RFO step: Lambda0=1.822004713D-07 Lambda=-5.21199930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054021 RMS(Int)= 0.00009198 Iteration 2 RMS(Cart)= 0.00010532 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81707 0.00001 0.00000 -0.00023 -0.00022 2.81685 R2 2.87800 0.00001 0.00000 -0.00064 -0.00069 2.87730 R3 2.12785 0.00000 0.00000 0.00014 0.00014 2.12799 R4 2.12126 -0.00004 0.00000 -0.00015 -0.00015 2.12112 R5 2.63213 0.00016 0.00000 0.00057 0.00057 2.63270 R6 2.08371 -0.00012 0.00000 -0.00050 -0.00050 2.08321 R7 4.53638 -0.00017 0.00000 -0.00302 -0.00306 4.53332 R8 2.81607 0.00028 0.00000 0.00002 0.00000 2.81606 R9 2.63150 0.00028 0.00000 0.00088 0.00090 2.63240 R10 2.08313 0.00004 0.00000 0.00021 0.00021 2.08334 R11 4.53408 0.00034 0.00000 -0.00160 -0.00159 4.53249 R12 2.12765 0.00002 0.00000 0.00034 0.00034 2.12799 R13 2.12143 0.00002 0.00000 -0.00028 -0.00028 2.12115 R14 4.25018 -0.00005 0.00000 -0.04601 -0.04600 4.20418 R15 2.07994 0.00000 0.00000 -0.00012 -0.00012 2.07982 R16 2.63990 0.00052 0.00000 0.00046 0.00047 2.64037 R17 2.07998 0.00000 0.00000 -0.00009 -0.00009 2.07989 R18 2.66099 0.00032 0.00000 0.00082 0.00087 2.66187 R19 2.81365 0.00005 0.00000 0.00056 0.00056 2.81420 R20 2.06367 0.00048 0.00000 0.00184 0.00185 2.06551 R21 2.81580 0.00006 0.00000 -0.00125 -0.00125 2.81455 R22 2.06541 0.00022 0.00000 0.00013 0.00016 2.06558 R23 2.30652 -0.00002 0.00000 0.00000 0.00000 2.30653 R24 2.66199 0.00007 0.00000 0.00046 0.00045 2.66244 R25 2.30660 0.00000 0.00000 -0.00005 -0.00005 2.30655 R26 2.66252 0.00013 0.00000 0.00001 0.00000 2.66251 A1 1.98243 0.00018 0.00000 -0.00010 -0.00010 1.98233 A2 1.87469 -0.00003 0.00000 0.00124 0.00123 1.87592 A3 1.92234 -0.00010 0.00000 -0.00116 -0.00113 1.92121 A4 1.90529 -0.00007 0.00000 -0.00134 -0.00132 1.90397 A5 1.91564 -0.00002 0.00000 0.00215 0.00209 1.91773 A6 1.85889 0.00002 0.00000 -0.00089 -0.00087 1.85803 A7 2.09485 -0.00010 0.00000 -0.00094 -0.00091 2.09394 A8 2.02627 0.00006 0.00000 0.00227 0.00226 2.02853 A9 1.46009 0.00004 0.00000 -0.01386 -0.01386 1.44622 A10 2.09312 0.00005 0.00000 0.00095 0.00092 2.09404 A11 2.15392 0.00004 0.00000 0.00633 0.00627 2.16019 A12 1.42151 -0.00006 0.00000 0.00252 0.00255 1.42405 A13 2.09419 -0.00011 0.00000 0.00027 0.00031 2.09450 A14 2.02894 0.00008 0.00000 -0.00099 -0.00100 2.02794 A15 1.43717 0.00018 0.00000 0.00863 0.00857 1.44574 A16 2.09399 0.00001 0.00000 0.00001 -0.00001 2.09399 A17 2.15998 -0.00008 0.00000 -0.00051 -0.00053 2.15945 A18 1.43192 -0.00003 0.00000 -0.00668 -0.00664 1.42528 A19 1.98158 0.00000 0.00000 0.00029 0.00026 1.98184 A20 1.90517 0.00003 0.00000 -0.00116 -0.00114 1.90403 A21 1.91825 -0.00010 0.00000 0.00059 0.00058 1.91882 A22 1.87797 -0.00005 0.00000 -0.00200 -0.00199 1.87599 A23 1.91859 0.00015 0.00000 0.00186 0.00186 1.92046 A24 1.85772 -0.00004 0.00000 0.00034 0.00034 1.85807 A25 1.74510 0.00001 0.00000 0.00266 0.00256 1.74766 A26 2.10783 -0.00009 0.00000 -0.00100 -0.00098 2.10685 A27 2.06318 0.00000 0.00000 0.00012 0.00008 2.06327 A28 2.09951 0.00008 0.00000 0.00111 0.00113 2.10064 A29 2.06383 -0.00005 0.00000 -0.00073 -0.00075 2.06308 A30 2.10854 -0.00015 0.00000 -0.00099 -0.00098 2.10756 A31 2.09864 0.00019 0.00000 0.00146 0.00146 2.10011 A32 1.86862 -0.00004 0.00000 -0.00100 -0.00101 1.86761 A33 2.20428 -0.00013 0.00000 -0.00180 -0.00173 2.20256 A34 2.10268 0.00019 0.00000 -0.00026 -0.00034 2.10234 A35 1.86607 0.00001 0.00000 0.00112 0.00110 1.86716 A36 2.20537 -0.00002 0.00000 -0.00333 -0.00327 2.20210 A37 2.09551 0.00008 0.00000 0.00650 0.00643 2.10194 A38 2.35117 0.00001 0.00000 0.00072 0.00070 2.35187 A39 1.90342 -0.00003 0.00000 -0.00053 -0.00052 1.90290 A40 2.02852 0.00002 0.00000 -0.00014 -0.00015 2.02837 A41 2.35212 0.00000 0.00000 -0.00012 -0.00012 2.35199 A42 1.90265 -0.00001 0.00000 0.00011 0.00012 1.90276 A43 2.02839 0.00001 0.00000 0.00001 0.00001 2.02839 A44 1.12455 0.00007 0.00000 -0.00176 -0.00177 1.12278 A45 0.96075 -0.00001 0.00000 0.00472 0.00472 0.96547 A46 1.11856 0.00011 0.00000 0.00238 0.00235 1.12091 A47 1.80630 0.00017 0.00000 0.01775 0.01769 1.82399 A48 1.88394 0.00007 0.00000 0.00035 0.00035 1.88429 D1 -0.55572 -0.00007 0.00000 -0.00348 -0.00349 -0.55921 D2 2.97634 -0.00009 0.00000 -0.00990 -0.00992 2.96642 D3 1.62848 -0.00003 0.00000 -0.00494 -0.00493 1.62355 D4 1.55297 -0.00006 0.00000 -0.00437 -0.00435 1.54862 D5 -1.19815 -0.00009 0.00000 -0.01078 -0.01079 -1.20894 D6 -2.54601 -0.00002 0.00000 -0.00582 -0.00580 -2.55181 D7 -2.71249 -0.00011 0.00000 -0.00535 -0.00529 -2.71778 D8 0.81957 -0.00013 0.00000 -0.01176 -0.01172 0.80784 D9 -0.52829 -0.00007 0.00000 -0.00680 -0.00673 -0.53503 D10 -0.00394 0.00000 0.00000 0.00263 0.00262 -0.00132 D11 2.09099 -0.00005 0.00000 -0.00054 -0.00053 2.09046 D12 -2.16083 -0.00013 0.00000 -0.00046 -0.00045 -2.16128 D13 -2.09534 -0.00003 0.00000 0.00206 0.00205 -2.09329 D14 -0.00041 -0.00008 0.00000 -0.00111 -0.00111 -0.00152 D15 2.03095 -0.00016 0.00000 -0.00103 -0.00102 2.02993 D16 2.15649 -0.00001 0.00000 0.00269 0.00266 2.15915 D17 -2.03177 -0.00005 0.00000 -0.00048 -0.00049 -2.03226 D18 -0.00041 -0.00013 0.00000 -0.00040 -0.00040 -0.00081 D19 0.57393 0.00006 0.00000 0.01340 0.01343 0.58736 D20 -1.62122 -0.00009 0.00000 0.01282 0.01287 -1.60835 D21 2.60158 -0.00001 0.00000 0.01378 0.01382 2.61540 D22 -2.72868 0.00004 0.00000 0.00479 0.00477 -2.72392 D23 0.58274 0.00004 0.00000 0.00309 0.00310 0.58584 D24 0.00749 0.00007 0.00000 0.01171 0.01172 0.01921 D25 -2.96427 0.00007 0.00000 0.01002 0.01005 -2.95423 D26 1.75330 0.00004 0.00000 0.02038 0.02041 1.77372 D27 -1.21846 0.00004 0.00000 0.01869 0.01875 -1.19971 D28 0.29232 0.00005 0.00000 0.00588 0.00590 0.29821 D29 -1.99409 -0.00011 0.00000 -0.01603 -0.01600 -2.01010 D30 2.42150 -0.00004 0.00000 -0.00331 -0.00333 2.41817 D31 0.13509 -0.00020 0.00000 -0.02522 -0.02523 0.10986 D32 -1.76132 -0.00002 0.00000 0.00089 0.00091 -1.76042 D33 2.23545 -0.00018 0.00000 -0.02102 -0.02100 2.21446 D34 0.56244 0.00006 0.00000 -0.00136 -0.00134 0.56110 D35 -1.54784 0.00006 0.00000 0.00131 0.00131 -1.54654 D36 2.71915 0.00005 0.00000 0.00103 0.00103 2.72018 D37 -2.96148 0.00003 0.00000 -0.00333 -0.00330 -2.96478 D38 1.21141 0.00003 0.00000 -0.00066 -0.00065 1.21076 D39 -0.80478 0.00002 0.00000 -0.00094 -0.00093 -0.80571 D40 -1.61458 0.00007 0.00000 -0.00609 -0.00605 -1.62062 D41 2.55832 0.00007 0.00000 -0.00341 -0.00340 2.55492 D42 0.54213 0.00006 0.00000 -0.00369 -0.00368 0.53845 D43 -0.58637 -0.00003 0.00000 0.00112 0.00111 -0.58527 D44 2.72188 0.00000 0.00000 0.00270 0.00271 2.72459 D45 2.95182 -0.00001 0.00000 0.00337 0.00335 2.95518 D46 -0.02311 0.00002 0.00000 0.00496 0.00496 -0.01815 D47 1.18649 0.00009 0.00000 0.01309 0.01303 1.19951 D48 -1.78845 0.00012 0.00000 0.01468 0.01463 -1.77381 D49 2.02232 -0.00005 0.00000 -0.01107 -0.01104 2.01128 D50 -0.09153 -0.00003 0.00000 -0.01732 -0.01730 -0.10883 D51 -2.20147 0.00000 0.00000 -0.01256 -0.01258 -2.21405 D52 -0.39651 -0.00008 0.00000 -0.00772 -0.00770 -0.40422 D53 0.37622 -0.00012 0.00000 -0.02101 -0.02109 0.35513 D54 0.00079 -0.00001 0.00000 -0.00188 -0.00189 -0.00111 D55 2.97670 -0.00007 0.00000 -0.00370 -0.00373 2.97297 D56 -2.97182 0.00001 0.00000 -0.00336 -0.00334 -2.97516 D57 0.00410 -0.00005 0.00000 -0.00518 -0.00518 -0.00108 D58 -0.00198 0.00001 0.00000 0.00207 0.00207 0.00009 D59 2.63241 0.00016 0.00000 0.01290 0.01288 2.64529 D60 -2.65643 -0.00010 0.00000 0.00851 0.00852 -2.64791 D61 -0.02204 0.00006 0.00000 0.01934 0.01934 -0.00271 D62 -3.12226 -0.00001 0.00000 -0.00315 -0.00316 -3.12542 D63 0.00925 -0.00003 0.00000 -0.00342 -0.00343 0.00582 D64 -0.43376 -0.00001 0.00000 -0.00964 -0.00962 -0.44338 D65 2.69775 -0.00003 0.00000 -0.00991 -0.00989 2.68786 D66 -1.93837 0.00024 0.00000 0.00337 0.00342 -1.93495 D67 1.74916 0.00019 0.00000 0.01085 0.01089 1.76005 D68 3.12131 0.00012 0.00000 0.00396 0.00399 3.12530 D69 -0.00590 0.00001 0.00000 -0.00008 -0.00007 -0.00597 D70 0.44870 0.00002 0.00000 -0.00277 -0.00282 0.44588 D71 -2.67852 -0.00010 0.00000 -0.00681 -0.00688 -2.68540 D72 1.93517 -0.00002 0.00000 0.00106 0.00097 1.93614 D73 1.24571 0.00007 0.00000 0.01053 0.01058 1.25629 D74 -1.77323 0.00013 0.00000 0.01129 0.01122 -1.76201 D75 -2.46269 0.00022 0.00000 0.02076 0.02084 -2.44186 D76 0.01170 -0.00003 0.00000 -0.00207 -0.00208 0.00962 D77 -3.11850 -0.00012 0.00000 -0.00527 -0.00530 -3.12381 D78 -0.01293 0.00004 0.00000 0.00336 0.00337 -0.00956 D79 3.12068 0.00002 0.00000 0.00314 0.00316 3.12384 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.041289 0.001800 NO RMS Displacement 0.010520 0.001200 NO Predicted change in Energy=-2.628347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481412 0.614064 0.332458 2 6 0 0.351177 -0.009841 -0.412687 3 6 0 0.164577 2.691105 -0.218951 4 6 0 1.376181 2.129074 0.441974 5 1 0 1.490654 0.169784 1.367151 6 1 0 2.458428 0.332747 -0.143133 7 1 0 1.332905 2.417639 1.529598 8 1 0 2.300369 2.608330 0.022314 9 6 0 -0.918712 0.560343 -0.356299 10 1 0 -1.816594 -0.047123 -0.546287 11 6 0 -1.014766 1.950737 -0.257267 12 1 0 -1.989261 2.449888 -0.369508 13 1 0 0.129541 3.788478 -0.318712 14 1 0 0.465356 -1.076280 -0.667487 15 6 0 0.824113 2.222909 -2.224448 16 6 0 0.920221 0.821153 -2.324418 17 6 0 -0.225761 0.365023 -3.159266 18 6 0 -0.381031 2.633073 -2.997200 19 1 0 1.655418 2.918543 -2.084006 20 1 0 1.840146 0.232642 -2.277906 21 8 0 -0.613581 -0.717507 -3.568528 22 8 0 -0.916024 3.699949 -3.252845 23 8 0 -0.991605 1.484857 -3.539339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490614 0.000000 3 C 2.520359 2.714307 0.000000 4 C 1.522604 2.521118 1.490197 0.000000 5 H 1.126082 2.120966 3.260562 2.169763 0.000000 6 H 1.122446 2.151867 3.290799 2.177246 1.801139 7 H 2.169812 3.260202 2.120660 1.126085 2.259231 8 H 2.178068 3.292931 2.150969 1.122464 2.900126 9 C 2.497572 1.393165 2.394269 2.892177 2.987953 10 H 3.476522 2.172204 3.395597 3.988271 3.827033 11 C 2.892297 2.394540 1.393005 2.497473 3.476731 12 H 3.988556 3.395553 2.172526 3.476726 4.508288 13 H 3.511194 3.805940 1.102454 2.210515 4.217785 14 H 2.211226 1.102385 3.805896 3.512093 2.596856 15 C 3.091633 2.913986 2.162455 2.724590 4.190368 16 C 2.723382 2.160805 2.915598 3.093781 3.791749 17 C 3.894689 2.831445 3.769413 4.318221 4.844859 18 C 4.316447 3.768399 2.831912 3.894834 5.349632 19 H 3.343681 3.615215 2.398492 2.661167 4.415123 20 H 2.662362 2.398930 3.618131 3.348054 3.662313 21 O 4.623826 3.375038 4.841883 5.305309 5.438384 22 O 5.303281 4.840954 3.374904 4.623153 6.292736 23 O 4.675993 3.716604 3.717092 4.676782 5.653732 6 7 8 9 10 6 H 0.000000 7 H 2.900277 0.000000 8 H 2.287058 1.801182 0.000000 9 C 3.391506 3.475044 3.834068 0.000000 10 H 4.310759 4.505962 4.931949 1.100592 0.000000 11 C 3.833275 2.987046 3.391270 1.397221 2.172073 12 H 4.931071 3.826804 4.310400 2.171780 2.509208 13 H 4.170926 2.596831 2.494302 3.394274 4.307094 14 H 2.496525 4.217498 4.173661 2.165876 2.506222 15 C 3.252010 3.793369 2.715846 3.048203 3.865566 16 C 2.713415 4.191958 3.256679 2.706139 3.377249 17 C 4.037693 5.350525 4.640712 2.893952 3.086791 18 C 4.636779 4.845192 4.038314 3.399951 3.905287 19 H 3.331389 3.662383 2.224585 3.895153 4.818155 20 H 2.224758 4.419117 3.338669 3.378055 4.055677 21 O 4.719491 6.293555 5.696177 3.470507 3.321234 22 O 5.691685 5.438176 4.718419 4.271664 4.709249 23 O 4.976374 5.653986 4.978419 3.315387 3.462071 11 12 13 14 15 11 C 0.000000 12 H 1.100631 0.000000 13 H 2.165757 2.506736 0.000000 14 H 3.394388 4.306715 4.888791 0.000000 15 C 2.706538 3.377483 2.562277 3.665717 0.000000 16 C 3.048482 3.865169 3.667840 2.559800 1.408599 17 C 3.399796 3.903760 4.462626 2.960399 2.329777 18 C 2.893861 3.086215 2.961409 4.461304 1.489212 19 H 3.376907 4.054975 2.490251 4.402429 1.093023 20 H 3.896839 4.818975 4.405517 2.489332 2.235251 21 O 4.271407 4.707294 5.605126 3.115905 3.538299 22 O 3.470300 3.320862 3.116117 5.603985 2.503462 23 O 3.315053 3.460410 4.115347 4.114571 2.360189 16 17 18 19 20 16 C 0.000000 17 C 1.489397 0.000000 18 C 2.330010 2.279128 0.000000 19 H 2.235477 3.348953 2.250009 0.000000 20 H 1.093056 2.249954 3.348594 2.699220 0.000000 21 O 2.503564 1.220561 3.406887 4.535749 2.930744 22 O 3.538536 3.406897 1.220572 2.930715 4.535327 23 O 2.360427 1.408901 1.408941 3.343678 3.343362 21 22 23 21 O 0.000000 22 O 4.439036 0.000000 23 O 2.234762 2.234820 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 -2.398836 0.762029 -0.518775 2 6 0 -1.303029 1.357862 0.297386 3 6 0 -1.305119 -1.356444 0.298581 4 6 0 -2.400574 -0.760574 -0.517265 5 1 0 -3.374880 1.131842 -0.096120 6 1 0 -2.344444 1.142567 -1.573344 7 1 0 -3.376799 -1.127385 -0.092410 8 1 0 -2.347933 -1.144487 -1.570719 9 6 0 -0.847150 0.699309 1.437294 10 1 0 -0.352059 1.255595 2.247686 11 6 0 -0.847581 -0.697912 1.437641 12 1 0 -0.351783 -1.253613 2.248054 13 1 0 -1.156807 -2.443863 0.194042 14 1 0 -1.153092 2.444926 0.192208 15 6 0 0.275731 -0.703867 -1.024773 16 6 0 0.276565 0.704732 -1.024499 17 6 0 1.467751 1.138849 -0.242884 18 6 0 1.466022 -1.140278 -0.243425 19 1 0 -0.144717 -1.348969 -1.800508 20 1 0 -0.141172 1.350248 -1.801399 21 8 0 1.951646 2.218360 0.057567 22 8 0 1.948264 -2.220675 0.056546 23 8 0 2.155216 -0.001322 0.217990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575217 0.8581409 0.6510866 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6295503238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002416 0.000113 -0.000948 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515014502628E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000018794 -0.000196252 0.000152747 2 6 0.000149453 0.000089097 -0.000210053 3 6 -0.000093760 0.000284616 -0.000293632 4 6 0.000004100 0.000052040 0.000193852 5 1 -0.000011799 -0.000019649 -0.000001676 6 1 0.000028462 -0.000131401 0.000055227 7 1 0.000004395 0.000015267 0.000014708 8 1 0.000071724 0.000012984 0.000103853 9 6 0.000073156 0.000013635 0.000113456 10 1 -0.000023329 0.000023636 -0.000034948 11 6 0.000009664 -0.000189411 0.000119909 12 1 0.000028574 0.000020006 -0.000002632 13 1 -0.000069973 -0.000025500 -0.000056077 14 1 -0.000047084 -0.000011298 0.000031690 15 6 -0.000038744 0.000192213 0.000008584 16 6 -0.000087773 -0.000068163 -0.000186361 17 6 -0.000001860 -0.000007467 0.000030789 18 6 -0.000008612 -0.000014955 0.000022372 19 1 0.000016389 -0.000098094 -0.000077285 20 1 -0.000017112 0.000076970 0.000011120 21 8 -0.000002389 -0.000015578 0.000007168 22 8 -0.000004111 -0.000001707 0.000006121 23 8 0.000001834 -0.000000989 -0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293632 RMS 0.000092120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289286 RMS 0.000051468 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 34 35 37 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 --- -0.14418 0.00106 0.00421 0.00737 0.00936 Eigenvalues --- 0.01182 0.01238 0.01658 0.01989 0.02235 Eigenvalues --- 0.02393 0.02476 0.02823 0.03361 0.03586 Eigenvalues --- 0.03869 0.03985 0.04315 0.04417 0.04581 Eigenvalues --- 0.04775 0.05067 0.05470 0.05922 0.06164 Eigenvalues --- 0.06414 0.06637 0.07437 0.08266 0.08721 Eigenvalues --- 0.09010 0.09675 0.10704 0.12369 0.13005 Eigenvalues --- 0.13193 0.16744 0.16932 0.22448 0.27215 Eigenvalues --- 0.28587 0.29006 0.30374 0.31598 0.31773 Eigenvalues --- 0.32001 0.32209 0.32554 0.33442 0.34032 Eigenvalues --- 0.35101 0.36563 0.37774 0.39468 0.40373 Eigenvalues --- 0.42310 0.45555 0.47733 0.50022 0.60965 Eigenvalues --- 0.72156 1.19059 1.20263 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32864 0.32241 0.28042 0.27013 0.25778 R16 D72 A47 D73 D60 1 0.22196 -0.20111 0.19847 -0.18956 -0.18632 RFO step: Lambda0=7.582886549D-08 Lambda=-6.25475323D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398101 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00003 0.00000 -0.00063 -0.00065 2.81621 R2 2.87730 0.00023 0.00000 0.00111 0.00111 2.87842 R3 2.12799 0.00001 0.00000 0.00021 0.00021 2.12820 R4 2.12112 0.00005 0.00000 -0.00049 -0.00048 2.12064 R5 2.63270 -0.00004 0.00000 -0.00094 -0.00094 2.63176 R6 2.08321 0.00000 0.00000 -0.00003 -0.00003 2.08318 R7 4.53332 -0.00007 0.00000 0.00314 0.00314 4.53646 R8 2.81606 0.00029 0.00000 0.00079 0.00079 2.81685 R9 2.63240 0.00001 0.00000 0.00016 0.00017 2.63257 R10 2.08334 -0.00002 0.00000 -0.00022 -0.00022 2.08312 R11 4.53249 0.00002 0.00000 0.00137 0.00137 4.53386 R12 2.12799 0.00002 0.00000 0.00006 0.00006 2.12805 R13 2.12115 0.00003 0.00000 -0.00012 -0.00012 2.12103 R14 4.20418 0.00017 0.00000 0.01974 0.01974 4.22393 R15 2.07982 0.00001 0.00000 0.00017 0.00017 2.07999 R16 2.64037 -0.00007 0.00000 -0.00024 -0.00023 2.64014 R17 2.07989 -0.00002 0.00000 0.00004 0.00004 2.07993 R18 2.66187 0.00009 0.00000 -0.00017 -0.00018 2.66169 R19 2.81420 -0.00001 0.00000 0.00006 0.00006 2.81426 R20 2.06551 -0.00003 0.00000 -0.00039 -0.00040 2.06512 R21 2.81455 -0.00001 0.00000 -0.00040 -0.00040 2.81416 R22 2.06558 0.00009 0.00000 -0.00078 -0.00079 2.06479 R23 2.30653 0.00001 0.00000 0.00002 0.00002 2.30654 R24 2.66244 0.00000 0.00000 0.00014 0.00014 2.66258 R25 2.30655 0.00000 0.00000 -0.00002 -0.00002 2.30653 R26 2.66251 0.00001 0.00000 0.00005 0.00005 2.66256 A1 1.98233 0.00000 0.00000 -0.00016 -0.00018 1.98216 A2 1.87592 -0.00002 0.00000 -0.00100 -0.00099 1.87493 A3 1.92121 -0.00004 0.00000 0.00005 0.00003 1.92123 A4 1.90397 0.00003 0.00000 -0.00058 -0.00058 1.90339 A5 1.91773 0.00002 0.00000 0.00202 0.00205 1.91978 A6 1.85803 0.00002 0.00000 -0.00043 -0.00043 1.85759 A7 2.09394 -0.00002 0.00000 -0.00111 -0.00110 2.09284 A8 2.02853 0.00001 0.00000 0.00103 0.00103 2.02956 A9 1.44622 0.00008 0.00000 0.00179 0.00177 1.44800 A10 2.09404 -0.00001 0.00000 -0.00004 -0.00004 2.09400 A11 2.16019 -0.00004 0.00000 -0.00147 -0.00147 2.15872 A12 1.42405 0.00002 0.00000 0.00046 0.00047 1.42452 A13 2.09450 -0.00013 0.00000 -0.00060 -0.00060 2.09390 A14 2.02794 0.00011 0.00000 0.00181 0.00182 2.02976 A15 1.44574 0.00013 0.00000 0.00076 0.00075 1.44649 A16 2.09399 0.00001 0.00000 -0.00087 -0.00087 2.09311 A17 2.15945 -0.00005 0.00000 0.00020 0.00021 2.15966 A18 1.42528 0.00001 0.00000 -0.00112 -0.00113 1.42416 A19 1.98184 -0.00005 0.00000 0.00007 0.00006 1.98189 A20 1.90403 0.00004 0.00000 -0.00043 -0.00043 1.90360 A21 1.91882 -0.00002 0.00000 0.00033 0.00034 1.91916 A22 1.87599 0.00003 0.00000 -0.00031 -0.00030 1.87568 A23 1.92046 0.00005 0.00000 0.00065 0.00065 1.92110 A24 1.85807 -0.00004 0.00000 -0.00037 -0.00037 1.85770 A25 1.74766 -0.00003 0.00000 -0.00622 -0.00623 1.74143 A26 2.10685 0.00000 0.00000 0.00059 0.00060 2.10745 A27 2.06327 0.00006 0.00000 -0.00008 -0.00009 2.06318 A28 2.10064 -0.00007 0.00000 -0.00069 -0.00069 2.09995 A29 2.06308 0.00007 0.00000 0.00073 0.00073 2.06381 A30 2.10756 -0.00007 0.00000 -0.00099 -0.00099 2.10657 A31 2.10011 -0.00001 0.00000 0.00006 0.00006 2.10016 A32 1.86761 -0.00001 0.00000 -0.00023 -0.00023 1.86738 A33 2.20256 0.00000 0.00000 -0.00072 -0.00072 2.20184 A34 2.10234 0.00001 0.00000 0.00114 0.00114 2.10348 A35 1.86716 -0.00001 0.00000 0.00045 0.00045 1.86761 A36 2.20210 0.00002 0.00000 -0.00077 -0.00078 2.20132 A37 2.10194 0.00001 0.00000 0.00161 0.00162 2.10356 A38 2.35187 -0.00001 0.00000 0.00024 0.00024 2.35211 A39 1.90290 0.00001 0.00000 -0.00027 -0.00027 1.90263 A40 2.02837 0.00001 0.00000 0.00004 0.00004 2.02841 A41 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A42 1.90276 0.00001 0.00000 -0.00003 -0.00003 1.90273 A43 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 A44 1.12278 -0.00001 0.00000 -0.00093 -0.00093 1.12184 A45 0.96547 -0.00002 0.00000 -0.00270 -0.00270 0.96276 A46 1.12091 0.00004 0.00000 0.00082 0.00082 1.12174 A47 1.82399 0.00006 0.00000 0.00264 0.00262 1.82661 A48 1.88429 0.00001 0.00000 0.00010 0.00010 1.88439 D1 -0.55921 -0.00004 0.00000 -0.00743 -0.00742 -0.56663 D2 2.96642 0.00002 0.00000 -0.00711 -0.00711 2.95931 D3 1.62355 -0.00004 0.00000 -0.00835 -0.00835 1.61520 D4 1.54862 -0.00003 0.00000 -0.00895 -0.00896 1.53966 D5 -1.20894 0.00004 0.00000 -0.00864 -0.00864 -1.21758 D6 -2.55181 -0.00003 0.00000 -0.00987 -0.00988 -2.56169 D7 -2.71778 -0.00003 0.00000 -0.01000 -0.01001 -2.72779 D8 0.80784 0.00003 0.00000 -0.00968 -0.00970 0.79815 D9 -0.53503 -0.00003 0.00000 -0.01091 -0.01093 -0.54596 D10 -0.00132 -0.00003 0.00000 0.00852 0.00852 0.00720 D11 2.09046 0.00000 0.00000 0.00787 0.00787 2.09833 D12 -2.16128 -0.00004 0.00000 0.00736 0.00737 -2.15392 D13 -2.09329 -0.00002 0.00000 0.01030 0.01030 -2.08299 D14 -0.00152 0.00001 0.00000 0.00965 0.00965 0.00813 D15 2.02993 -0.00003 0.00000 0.00915 0.00915 2.03908 D16 2.15915 -0.00007 0.00000 0.01001 0.01000 2.16915 D17 -2.03226 -0.00004 0.00000 0.00936 0.00935 -2.02291 D18 -0.00081 -0.00008 0.00000 0.00886 0.00885 0.00803 D19 0.58736 0.00000 0.00000 0.00900 0.00897 0.59634 D20 -1.60835 0.00002 0.00000 0.00774 0.00772 -1.60063 D21 2.61540 -0.00003 0.00000 0.00761 0.00758 2.62298 D22 -2.72392 0.00004 0.00000 0.00042 0.00041 -2.72350 D23 0.58584 0.00009 0.00000 0.00173 0.00173 0.58756 D24 0.01921 -0.00002 0.00000 0.00031 0.00031 0.01952 D25 -2.95423 0.00003 0.00000 0.00163 0.00163 -2.95260 D26 1.77372 -0.00002 0.00000 -0.00012 -0.00011 1.77361 D27 -1.19971 0.00002 0.00000 0.00120 0.00120 -1.19851 D28 0.29821 0.00002 0.00000 0.00471 0.00470 0.30292 D29 -2.01010 -0.00006 0.00000 -0.00229 -0.00229 -2.01239 D30 2.41817 0.00004 0.00000 0.00423 0.00421 2.42238 D31 0.10986 -0.00004 0.00000 -0.00277 -0.00278 0.10708 D32 -1.76042 0.00003 0.00000 0.00417 0.00416 -1.75626 D33 2.21446 -0.00005 0.00000 -0.00283 -0.00283 2.21162 D34 0.56110 0.00005 0.00000 -0.00562 -0.00563 0.55548 D35 -1.54654 0.00002 0.00000 -0.00490 -0.00491 -1.55144 D36 2.72018 0.00003 0.00000 -0.00464 -0.00464 2.71554 D37 -2.96478 0.00001 0.00000 -0.00485 -0.00486 -2.96964 D38 1.21076 -0.00002 0.00000 -0.00414 -0.00414 1.20663 D39 -0.80571 -0.00001 0.00000 -0.00387 -0.00387 -0.80958 D40 -1.62062 0.00007 0.00000 -0.00617 -0.00618 -1.62681 D41 2.55492 0.00003 0.00000 -0.00546 -0.00546 2.54946 D42 0.53845 0.00004 0.00000 -0.00519 -0.00520 0.53325 D43 -0.58527 -0.00007 0.00000 -0.00044 -0.00043 -0.58569 D44 2.72459 -0.00002 0.00000 0.00091 0.00091 2.72550 D45 2.95518 -0.00005 0.00000 -0.00182 -0.00182 2.95336 D46 -0.01815 0.00000 0.00000 -0.00048 -0.00048 -0.01863 D47 1.19951 -0.00003 0.00000 0.00029 0.00029 1.19981 D48 -1.77381 0.00001 0.00000 0.00163 0.00163 -1.77218 D49 2.01128 -0.00001 0.00000 -0.00080 -0.00080 2.01047 D50 -0.10883 0.00007 0.00000 -0.00065 -0.00065 -0.10948 D51 -2.21405 0.00007 0.00000 0.00115 0.00115 -2.21290 D52 -0.40422 -0.00001 0.00000 -0.00618 -0.00617 -0.41038 D53 0.35513 -0.00005 0.00000 -0.01119 -0.01119 0.34393 D54 -0.00111 0.00002 0.00000 0.00244 0.00245 0.00134 D55 2.97297 -0.00003 0.00000 0.00100 0.00100 2.97397 D56 -2.97516 0.00006 0.00000 0.00362 0.00363 -2.97153 D57 -0.00108 0.00001 0.00000 0.00218 0.00218 0.00110 D58 0.00009 0.00001 0.00000 -0.00028 -0.00028 -0.00019 D59 2.64529 0.00004 0.00000 0.00291 0.00292 2.64821 D60 -2.64791 0.00002 0.00000 -0.00105 -0.00104 -2.64895 D61 -0.00271 0.00004 0.00000 0.00215 0.00215 -0.00055 D62 -3.12542 0.00000 0.00000 -0.00085 -0.00085 -3.12627 D63 0.00582 -0.00001 0.00000 -0.00050 -0.00050 0.00532 D64 -0.44338 -0.00001 0.00000 -0.00074 -0.00074 -0.44412 D65 2.68786 -0.00002 0.00000 -0.00038 -0.00039 2.68748 D66 -1.93495 0.00002 0.00000 0.00066 0.00067 -1.93429 D67 1.76005 0.00003 0.00000 0.00024 0.00025 1.76030 D68 3.12530 0.00001 0.00000 0.00194 0.00195 3.12725 D69 -0.00597 -0.00001 0.00000 0.00097 0.00097 -0.00500 D70 0.44588 -0.00001 0.00000 -0.00024 -0.00024 0.44564 D71 -2.68540 -0.00004 0.00000 -0.00121 -0.00122 -2.68661 D72 1.93614 0.00002 0.00000 0.00096 0.00096 1.93710 D73 1.25629 0.00007 0.00000 0.00706 0.00706 1.26336 D74 -1.76201 0.00004 0.00000 0.00413 0.00413 -1.75789 D75 -2.44186 0.00010 0.00000 0.01022 0.01023 -2.43163 D76 0.00962 0.00000 0.00000 -0.00128 -0.00128 0.00834 D77 -3.12381 -0.00002 0.00000 -0.00205 -0.00205 -3.12586 D78 -0.00956 0.00001 0.00000 0.00110 0.00111 -0.00846 D79 3.12384 0.00000 0.00000 0.00138 0.00138 3.12522 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.021342 0.001800 NO RMS Displacement 0.003981 0.001200 NO Predicted change in Energy=-3.103044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479771 0.612027 0.335714 2 6 0 0.352039 -0.010585 -0.413609 3 6 0 0.165744 2.690848 -0.219751 4 6 0 1.378296 2.128261 0.439905 5 1 0 1.480034 0.171442 1.372148 6 1 0 2.458469 0.324172 -0.131840 7 1 0 1.338192 2.420481 1.526707 8 1 0 2.302682 2.604094 0.016964 9 6 0 -0.917382 0.559500 -0.357963 10 1 0 -1.815513 -0.046855 -0.550820 11 6 0 -1.013222 1.949673 -0.257354 12 1 0 -1.987619 2.449170 -0.369122 13 1 0 0.129034 3.787994 -0.320099 14 1 0 0.466413 -1.076346 -0.671085 15 6 0 0.823740 2.225903 -2.226098 16 6 0 0.921866 0.824382 -2.326058 17 6 0 -0.225052 0.365685 -3.157835 18 6 0 -0.383821 2.633700 -2.996384 19 1 0 1.654512 2.922098 -2.086923 20 1 0 1.842674 0.238089 -2.278821 21 8 0 -0.612867 -0.717852 -3.564453 22 8 0 -0.921708 3.699451 -3.250589 23 8 0 -0.993114 1.484257 -3.537424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490272 0.000000 3 C 2.521250 2.714779 0.000000 4 C 1.523193 2.521181 1.490615 0.000000 5 H 1.126193 2.120008 3.257132 2.169924 0.000000 6 H 1.122193 2.151396 3.296282 2.179083 1.800734 7 H 2.170026 3.263036 2.120814 1.126117 2.258801 8 H 2.178788 3.290434 2.151759 1.122402 2.903631 9 C 2.496055 1.392668 2.394766 2.892705 2.981858 10 H 3.475481 2.172194 3.395586 3.989120 3.821791 11 C 2.890681 2.393943 1.393095 2.497483 3.468963 12 H 3.986813 3.395052 2.172025 3.476620 4.499409 13 H 3.513025 3.806269 1.102338 2.212007 4.215252 14 H 2.211593 1.102371 3.806029 3.512169 2.599846 15 C 3.098040 2.917104 2.162073 2.724818 4.195105 16 C 2.727889 2.163177 2.914094 3.091759 3.796657 17 C 3.895124 2.829380 3.767152 4.315221 4.844151 18 C 4.320071 3.768880 2.831073 3.894689 5.349836 19 H 3.352033 3.618984 2.399216 2.662955 4.422863 20 H 2.665956 2.400594 3.614954 3.343631 3.669540 21 O 4.621582 3.370325 4.838646 5.300940 5.435173 22 O 5.306680 4.840998 3.374286 4.623678 6.291654 23 O 4.677301 3.715133 3.715611 4.675197 5.651888 6 7 8 9 10 6 H 0.000000 7 H 2.898328 0.000000 8 H 2.290078 1.800910 0.000000 9 C 3.391590 3.478914 3.832721 0.000000 10 H 4.310468 4.511067 4.930461 1.100682 0.000000 11 C 3.835446 2.988927 3.390979 1.397100 2.171616 12 H 4.933520 3.828317 4.310424 2.171724 2.508541 13 H 4.178489 2.596700 2.497995 3.394053 4.305876 14 H 2.494098 4.221147 4.170244 2.165393 2.506293 15 C 3.267237 3.792897 2.713232 3.049316 3.864924 16 C 2.725060 4.191020 3.250197 2.706731 3.376947 17 C 4.044708 5.348911 4.634573 2.890704 3.081604 18 C 4.649532 4.844496 4.037133 3.398272 3.900756 19 H 3.349315 3.661966 2.224318 3.896897 4.818232 20 H 2.235206 4.415810 3.328697 3.378004 4.055800 21 O 4.722474 6.290920 5.688788 3.464958 3.313394 22 O 5.704797 5.437414 4.719471 4.269262 4.703451 23 O 4.985702 5.653046 4.974936 3.312081 3.455495 11 12 13 14 15 11 C 0.000000 12 H 1.100654 0.000000 13 H 2.165205 2.505010 0.000000 14 H 3.393712 4.306126 4.888642 0.000000 15 C 2.706784 3.376677 2.560386 3.667506 0.000000 16 C 3.048012 3.864536 3.665440 2.561082 1.408503 17 C 3.397501 3.901855 4.459857 2.956604 2.329916 18 C 2.892459 3.083622 2.959378 4.460309 1.489242 19 H 3.377830 4.054580 2.489683 4.404966 1.092812 20 H 3.895124 4.817362 4.401702 2.491315 2.234371 21 O 4.267654 4.704265 5.601687 3.108850 3.538464 22 O 3.468364 3.316959 3.114429 5.602586 2.503501 23 O 3.312986 3.458068 4.113101 4.111303 2.360206 16 17 18 19 20 16 C 0.000000 17 C 1.489187 0.000000 18 C 2.329761 2.279290 0.000000 19 H 2.234807 3.348859 2.250576 0.000000 20 H 1.092638 2.250431 3.348302 2.697431 0.000000 21 O 2.503501 1.220570 3.407061 4.535784 2.931954 22 O 3.538298 3.407041 1.220561 2.931775 4.535105 23 O 2.360083 1.408974 1.408965 3.343839 3.343457 21 22 23 21 O 0.000000 22 O 4.439196 0.000000 23 O 2.234860 2.234829 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 -2.402987 0.759076 -0.513782 2 6 0 -1.304663 1.356072 0.297508 3 6 0 -1.301529 -1.358706 0.297695 4 6 0 -2.398153 -0.764103 -0.518268 5 1 0 -3.377385 1.122409 -0.081520 6 1 0 -2.358674 1.146042 -1.566213 7 1 0 -3.373553 -1.136342 -0.096162 8 1 0 -2.342921 -1.143971 -1.572989 9 6 0 -0.845898 0.698312 1.436108 10 1 0 -0.348375 1.254456 2.245228 11 6 0 -0.845079 -0.698787 1.436500 12 1 0 -0.347870 -1.254084 2.246356 13 1 0 -1.149965 -2.445645 0.194064 14 1 0 -1.154580 2.442994 0.191228 15 6 0 0.278280 -0.705890 -1.026161 16 6 0 0.275521 0.702610 -1.027384 17 6 0 1.463987 1.141169 -0.244509 18 6 0 1.468727 -1.138116 -0.242670 19 1 0 -0.140207 -1.352128 -1.801715 20 1 0 -0.145152 1.345297 -1.804459 21 8 0 1.943520 2.222377 0.056867 22 8 0 1.953146 -2.216807 0.059873 23 8 0 2.154516 0.003324 0.217754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575393 0.8586299 0.6513023 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6586245470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000148 -0.000193 -0.001024 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515025624759E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.000005007 0.000141625 0.000204383 2 6 0.000176931 -0.000189834 -0.000110713 3 6 -0.000069413 -0.000145826 -0.000007408 4 6 -0.000125608 -0.000094144 0.000095064 5 1 0.000025673 0.000005147 0.000003457 6 1 0.000125106 0.000070035 -0.000066560 7 1 0.000002545 -0.000015024 -0.000010667 8 1 0.000035364 -0.000014394 0.000036161 9 6 -0.000274867 -0.000060873 -0.000019614 10 1 0.000017207 -0.000001929 0.000001666 11 6 0.000063760 0.000382521 0.000077253 12 1 -0.000014347 -0.000015623 0.000003833 13 1 0.000074265 0.000024693 0.000051556 14 1 0.000015900 -0.000011890 0.000029145 15 6 -0.000131202 -0.000242478 -0.000128901 16 6 -0.000084960 0.000200639 -0.000170453 17 6 -0.000008592 0.000029598 0.000007717 18 6 -0.000009169 -0.000007368 -0.000014458 19 1 0.000047388 0.000064426 -0.000030440 20 1 0.000131501 -0.000136688 0.000080681 21 8 0.000017110 0.000001601 -0.000032932 22 8 0.000003511 0.000008363 -0.000009357 23 8 -0.000023109 0.000007421 0.000010589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382521 RMS 0.000100681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295492 RMS 0.000057354 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 34 35 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14436 0.00047 0.00415 0.00784 0.00943 Eigenvalues --- 0.01172 0.01240 0.01660 0.01954 0.02188 Eigenvalues --- 0.02347 0.02484 0.02848 0.03364 0.03598 Eigenvalues --- 0.03890 0.03986 0.04287 0.04395 0.04578 Eigenvalues --- 0.04762 0.05066 0.05475 0.05918 0.06150 Eigenvalues --- 0.06363 0.06627 0.07435 0.08268 0.08724 Eigenvalues --- 0.09006 0.09675 0.10667 0.12373 0.13011 Eigenvalues --- 0.13166 0.16740 0.16874 0.22463 0.27204 Eigenvalues --- 0.28617 0.29017 0.30376 0.31592 0.31775 Eigenvalues --- 0.32001 0.32209 0.32553 0.33443 0.34030 Eigenvalues --- 0.35082 0.36555 0.37757 0.39468 0.40371 Eigenvalues --- 0.42341 0.45407 0.47724 0.50009 0.60995 Eigenvalues --- 0.72112 1.19059 1.20263 Eigenvectors required to have negative eigenvalues: A44 R7 A46 R11 D66 1 0.32776 0.32411 0.28109 0.27081 0.25798 R16 A47 D72 D60 D73 1 0.22221 0.20252 -0.20048 -0.18520 -0.18467 RFO step: Lambda0=5.268015553D-07 Lambda=-3.04918250D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128764 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81621 0.00010 0.00000 0.00063 0.00063 2.81683 R2 2.87842 -0.00012 0.00000 -0.00046 -0.00046 2.87796 R3 2.12820 0.00000 0.00000 -0.00009 -0.00009 2.12811 R4 2.12064 0.00011 0.00000 0.00035 0.00035 2.12099 R5 2.63176 0.00030 0.00000 0.00097 0.00097 2.63273 R6 2.08318 0.00001 0.00000 -0.00001 -0.00001 2.08317 R7 4.53646 0.00007 0.00000 -0.00278 -0.00278 4.53368 R8 2.81685 0.00002 0.00000 -0.00028 -0.00028 2.81657 R9 2.63257 -0.00009 0.00000 -0.00016 -0.00016 2.63241 R10 2.08312 0.00002 0.00000 0.00012 0.00012 2.08324 R11 4.53386 0.00010 0.00000 -0.00010 -0.00010 4.53376 R12 2.12805 -0.00001 0.00000 -0.00003 -0.00003 2.12802 R13 2.12103 0.00001 0.00000 0.00009 0.00009 2.12112 R14 4.22393 0.00008 0.00000 -0.00484 -0.00484 4.21909 R15 2.07999 -0.00001 0.00000 -0.00013 -0.00013 2.07986 R16 2.64014 0.00025 0.00000 0.00032 0.00032 2.64045 R17 2.07993 0.00001 0.00000 -0.00005 -0.00005 2.07989 R18 2.66169 -0.00015 0.00000 0.00007 0.00007 2.66176 R19 2.81426 0.00001 0.00000 -0.00005 -0.00005 2.81421 R20 2.06512 0.00011 0.00000 0.00015 0.00015 2.06527 R21 2.81416 0.00002 0.00000 0.00019 0.00019 2.81434 R22 2.06479 0.00019 0.00000 0.00049 0.00049 2.06528 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30655 R24 2.66258 0.00001 0.00000 -0.00006 -0.00006 2.66252 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R26 2.66256 -0.00002 0.00000 0.00001 0.00001 2.66257 A1 1.98216 0.00002 0.00000 -0.00020 -0.00020 1.98196 A2 1.87493 0.00003 0.00000 0.00038 0.00038 1.87531 A3 1.92123 -0.00004 0.00000 0.00038 0.00038 1.92161 A4 1.90339 -0.00002 0.00000 0.00023 0.00023 1.90362 A5 1.91978 0.00000 0.00000 -0.00081 -0.00081 1.91897 A6 1.85759 0.00002 0.00000 0.00006 0.00006 1.85766 A7 2.09284 -0.00006 0.00000 0.00000 0.00000 2.09284 A8 2.02956 0.00000 0.00000 -0.00026 -0.00026 2.02930 A9 1.44800 0.00003 0.00000 -0.00017 -0.00017 1.44782 A10 2.09400 0.00006 0.00000 0.00007 0.00007 2.09407 A11 2.15872 0.00001 0.00000 0.00086 0.00086 2.15958 A12 1.42452 -0.00002 0.00000 -0.00032 -0.00032 1.42420 A13 2.09390 0.00002 0.00000 0.00022 0.00022 2.09411 A14 2.02976 -0.00006 0.00000 -0.00104 -0.00104 2.02872 A15 1.44649 0.00006 0.00000 0.00054 0.00054 1.44703 A16 2.09311 0.00003 0.00000 0.00054 0.00054 2.09366 A17 2.15966 -0.00006 0.00000 -0.00055 -0.00055 2.15911 A18 1.42416 0.00000 0.00000 0.00032 0.00032 1.42448 A19 1.98189 0.00008 0.00000 0.00021 0.00021 1.98211 A20 1.90360 0.00001 0.00000 0.00017 0.00017 1.90377 A21 1.91916 -0.00008 0.00000 -0.00029 -0.00029 1.91888 A22 1.87568 -0.00002 0.00000 0.00013 0.00013 1.87581 A23 1.92110 0.00001 0.00000 -0.00021 -0.00021 1.92089 A24 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85769 A25 1.74143 0.00002 0.00000 0.00099 0.00099 1.74242 A26 2.10745 0.00002 0.00000 -0.00048 -0.00048 2.10697 A27 2.06318 -0.00006 0.00000 0.00006 0.00006 2.06324 A28 2.09995 0.00004 0.00000 0.00050 0.00050 2.10045 A29 2.06381 -0.00002 0.00000 -0.00049 -0.00049 2.06332 A30 2.10657 0.00003 0.00000 0.00063 0.00063 2.10720 A31 2.10016 -0.00001 0.00000 -0.00005 -0.00005 2.10011 A32 1.86738 0.00006 0.00000 0.00014 0.00014 1.86752 A33 2.20184 -0.00008 0.00000 -0.00006 -0.00006 2.20177 A34 2.10348 0.00002 0.00000 -0.00047 -0.00047 2.10301 A35 1.86761 -0.00003 0.00000 -0.00022 -0.00022 1.86739 A36 2.20132 0.00004 0.00000 0.00034 0.00034 2.20166 A37 2.10356 0.00000 0.00000 -0.00054 -0.00054 2.10302 A38 2.35211 -0.00001 0.00000 -0.00014 -0.00014 2.35198 A39 1.90263 0.00002 0.00000 0.00013 0.00013 1.90276 A40 2.02841 -0.00001 0.00000 0.00000 0.00000 2.02841 A41 2.35203 0.00001 0.00000 0.00000 0.00000 2.35203 A42 1.90273 -0.00002 0.00000 0.00000 0.00000 1.90273 A43 2.02839 0.00001 0.00000 0.00000 0.00000 2.02839 A44 1.12184 0.00017 0.00000 0.00051 0.00051 1.12235 A45 0.96276 0.00001 0.00000 0.00122 0.00122 0.96399 A46 1.12174 0.00008 0.00000 -0.00020 -0.00020 1.12153 A47 1.82661 0.00009 0.00000 -0.00016 -0.00016 1.82645 A48 1.88439 -0.00003 0.00000 -0.00005 -0.00005 1.88434 D1 -0.56663 -0.00001 0.00000 0.00152 0.00152 -0.56511 D2 2.95931 0.00000 0.00000 0.00203 0.00203 2.96134 D3 1.61520 0.00001 0.00000 0.00243 0.00243 1.61763 D4 1.53966 0.00000 0.00000 0.00195 0.00195 1.54162 D5 -1.21758 0.00001 0.00000 0.00246 0.00246 -1.21512 D6 -2.56169 0.00002 0.00000 0.00286 0.00286 -2.55883 D7 -2.72779 0.00001 0.00000 0.00244 0.00244 -2.72535 D8 0.79815 0.00002 0.00000 0.00295 0.00295 0.80110 D9 -0.54596 0.00003 0.00000 0.00335 0.00335 -0.54261 D10 0.00720 0.00002 0.00000 -0.00216 -0.00216 0.00504 D11 2.09833 0.00004 0.00000 -0.00174 -0.00174 2.09659 D12 -2.15392 0.00001 0.00000 -0.00182 -0.00182 -2.15573 D13 -2.08299 -0.00002 0.00000 -0.00267 -0.00267 -2.08567 D14 0.00813 0.00001 0.00000 -0.00225 -0.00225 0.00588 D15 2.03908 -0.00003 0.00000 -0.00233 -0.00233 2.03675 D16 2.16915 -0.00003 0.00000 -0.00243 -0.00243 2.16672 D17 -2.02291 0.00000 0.00000 -0.00200 -0.00200 -2.02491 D18 0.00803 -0.00004 0.00000 -0.00208 -0.00208 0.00595 D19 0.59634 -0.00003 0.00000 -0.00327 -0.00328 0.59306 D20 -1.60063 -0.00002 0.00000 -0.00272 -0.00272 -1.60335 D21 2.62298 -0.00001 0.00000 -0.00260 -0.00260 2.62038 D22 -2.72350 0.00001 0.00000 0.00064 0.00064 -2.72286 D23 0.58756 -0.00002 0.00000 0.00001 0.00001 0.58757 D24 0.01952 -0.00002 0.00000 0.00004 0.00004 0.01956 D25 -2.95260 -0.00004 0.00000 -0.00059 -0.00059 -2.95319 D26 1.77361 0.00001 0.00000 0.00026 0.00026 1.77386 D27 -1.19851 -0.00002 0.00000 -0.00038 -0.00038 -1.19889 D28 0.30292 0.00000 0.00000 -0.00162 -0.00162 0.30129 D29 -2.01239 -0.00004 0.00000 -0.00004 -0.00004 -2.01243 D30 2.42238 -0.00006 0.00000 -0.00152 -0.00152 2.42087 D31 0.10708 -0.00010 0.00000 0.00006 0.00006 0.10714 D32 -1.75626 0.00000 0.00000 -0.00146 -0.00146 -1.75772 D33 2.21162 -0.00004 0.00000 0.00012 0.00012 2.21174 D34 0.55548 0.00006 0.00000 0.00204 0.00204 0.55752 D35 -1.55144 0.00002 0.00000 0.00161 0.00161 -1.54984 D36 2.71554 0.00002 0.00000 0.00166 0.00166 2.71719 D37 -2.96964 0.00003 0.00000 0.00139 0.00140 -2.96825 D38 1.20663 -0.00001 0.00000 0.00096 0.00096 1.20759 D39 -0.80958 -0.00001 0.00000 0.00101 0.00101 -0.80857 D40 -1.62681 0.00008 0.00000 0.00230 0.00230 -1.62451 D41 2.54946 0.00004 0.00000 0.00186 0.00186 2.55132 D42 0.53325 0.00004 0.00000 0.00192 0.00191 0.53517 D43 -0.58569 -0.00003 0.00000 -0.00038 -0.00038 -0.58608 D44 2.72550 -0.00003 0.00000 -0.00096 -0.00096 2.72454 D45 2.95336 0.00001 0.00000 0.00063 0.00064 2.95399 D46 -0.01863 0.00002 0.00000 0.00006 0.00006 -0.01857 D47 1.19981 0.00003 0.00000 0.00015 0.00015 1.19996 D48 -1.77218 0.00003 0.00000 -0.00043 -0.00043 -1.77261 D49 2.01047 -0.00001 0.00000 -0.00009 -0.00009 2.01038 D50 -0.10948 -0.00007 0.00000 -0.00060 -0.00060 -0.11007 D51 -2.21290 -0.00009 0.00000 -0.00136 -0.00136 -2.21426 D52 -0.41038 0.00001 0.00000 0.00217 0.00217 -0.40822 D53 0.34393 0.00003 0.00000 0.00340 0.00341 0.34734 D54 0.00134 0.00002 0.00000 -0.00066 -0.00066 0.00068 D55 2.97397 0.00002 0.00000 -0.00002 -0.00002 2.97396 D56 -2.97153 0.00000 0.00000 -0.00120 -0.00120 -2.97273 D57 0.00110 0.00000 0.00000 -0.00055 -0.00055 0.00055 D58 -0.00019 0.00000 0.00000 0.00009 0.00009 -0.00010 D59 2.64821 0.00002 0.00000 -0.00096 -0.00096 2.64725 D60 -2.64895 -0.00003 0.00000 0.00103 0.00103 -2.64792 D61 -0.00055 -0.00001 0.00000 -0.00002 -0.00002 -0.00057 D62 -3.12627 0.00001 0.00000 0.00062 0.00062 -3.12565 D63 0.00532 0.00000 0.00000 0.00032 0.00032 0.00564 D64 -0.44412 0.00000 0.00000 -0.00013 -0.00013 -0.44425 D65 2.68748 -0.00001 0.00000 -0.00043 -0.00043 2.68705 D66 -1.93429 0.00012 0.00000 0.00011 0.00011 -1.93417 D67 1.76030 0.00008 0.00000 0.00100 0.00100 1.76130 D68 3.12725 -0.00001 0.00000 -0.00090 -0.00090 3.12635 D69 -0.00500 0.00000 0.00000 -0.00048 -0.00048 -0.00548 D70 0.44564 -0.00004 0.00000 -0.00021 -0.00021 0.44543 D71 -2.68661 -0.00004 0.00000 0.00021 0.00021 -2.68640 D72 1.93710 -0.00008 0.00000 -0.00035 -0.00035 1.93676 D73 1.26336 -0.00007 0.00000 -0.00216 -0.00216 1.26120 D74 -1.75789 -0.00006 0.00000 -0.00140 -0.00140 -1.75929 D75 -2.43163 -0.00006 0.00000 -0.00321 -0.00321 -2.43484 D76 0.00834 0.00000 0.00000 0.00068 0.00068 0.00902 D77 -3.12586 0.00001 0.00000 0.00101 0.00101 -3.12485 D78 -0.00846 0.00000 0.00000 -0.00062 -0.00062 -0.00908 D79 3.12522 -0.00001 0.00000 -0.00086 -0.00086 3.12436 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005103 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-1.261261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480383 0.612474 0.335002 2 6 0 0.351962 -0.010082 -0.413991 3 6 0 0.165738 2.691111 -0.218982 4 6 0 1.377783 2.128259 0.441043 5 1 0 1.482734 0.170508 1.370795 6 1 0 2.459062 0.326813 -0.134380 7 1 0 1.336797 2.419243 1.528128 8 1 0 2.302283 2.605013 0.019265 9 6 0 -0.917839 0.560338 -0.357635 10 1 0 -1.815807 -0.046424 -0.549583 11 6 0 -1.013580 1.950671 -0.256834 12 1 0 -1.988011 2.450159 -0.368092 13 1 0 0.130221 3.788433 -0.318541 14 1 0 0.466135 -1.075957 -0.671071 15 6 0 0.823010 2.225054 -2.225854 16 6 0 0.921084 0.823473 -2.325539 17 6 0 -0.225116 0.365101 -3.158662 18 6 0 -0.383634 2.633082 -2.997402 19 1 0 1.653905 2.921234 -2.086704 20 1 0 1.841883 0.236692 -2.278133 21 8 0 -0.612245 -0.718306 -3.566287 22 8 0 -0.920716 3.698993 -3.252665 23 8 0 -0.992865 1.483707 -3.538669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490604 0.000000 3 C 2.521095 2.714619 0.000000 4 C 1.522949 2.521090 1.490466 0.000000 5 H 1.126147 2.120547 3.258114 2.169848 0.000000 6 H 1.122379 2.152104 3.294904 2.178413 1.800889 7 H 2.169926 3.262414 2.120774 1.126101 2.258951 8 H 2.178399 3.290925 2.151511 1.122450 2.902604 9 C 2.496784 1.393180 2.394485 2.892428 2.983653 10 H 3.475846 2.172309 3.395573 3.988684 3.822994 11 C 2.891521 2.394569 1.393010 2.497436 3.471274 12 H 3.987629 3.395640 2.172309 3.476620 4.501845 13 H 3.512374 3.806179 1.102401 2.211234 4.215747 14 H 2.211714 1.102368 3.805973 3.512107 2.599301 15 C 3.096859 2.915573 2.162579 2.725707 4.194315 16 C 2.726869 2.161650 2.914825 3.092737 3.795353 17 C 3.895589 2.829665 3.768927 4.316931 4.844647 18 C 4.319992 3.768478 2.832806 3.896196 5.350584 19 H 3.350395 3.617408 2.399163 2.663562 4.421549 20 H 2.664652 2.399122 3.615762 3.344747 3.667158 21 O 4.622783 3.371683 4.840851 5.303003 5.436333 22 O 5.306904 4.840973 3.376306 4.625341 6.293104 23 O 4.677748 3.715317 3.717594 4.676914 5.652957 6 7 8 9 10 6 H 0.000000 7 H 2.898564 0.000000 8 H 2.288751 1.800928 0.000000 9 C 3.392320 3.477788 3.833006 0.000000 10 H 4.311172 4.509469 4.930758 1.100614 0.000000 11 C 3.835512 2.988297 3.391069 1.397267 2.172018 12 H 4.933526 3.827657 4.310528 2.171820 2.509088 13 H 4.176149 2.596284 2.496488 3.394194 4.306568 14 H 2.495508 4.220302 4.171037 2.165892 2.506384 15 C 3.264084 3.793951 2.715359 3.048291 3.864305 16 C 2.722724 4.191664 3.252646 2.706201 3.376583 17 C 4.043830 5.350241 4.637260 2.892013 3.083334 18 C 4.647224 4.846239 4.039210 3.398531 3.901626 19 H 3.345275 3.663272 2.226095 3.895815 4.817534 20 H 2.232646 4.416589 3.331509 3.377739 4.055457 21 O 4.722625 6.292539 5.691671 3.467530 3.316699 22 O 5.702473 5.439679 4.721233 4.269937 4.704890 23 O 4.984314 5.654642 4.977371 3.313188 3.457336 11 12 13 14 15 11 C 0.000000 12 H 1.100628 0.000000 13 H 2.165515 2.506060 0.000000 14 H 3.394353 4.306754 4.888702 0.000000 15 C 2.706546 3.376950 2.561631 3.666249 0.000000 16 C 3.048449 3.865299 3.666674 2.559702 1.408540 17 C 3.399459 3.904171 4.462259 2.956787 2.329834 18 C 2.893653 3.085572 2.962293 4.459921 1.489216 19 H 3.377261 4.054515 2.489990 4.403675 1.092893 20 H 3.895773 4.818276 4.402800 2.489654 2.234819 21 O 4.270479 4.707479 5.604445 3.110160 3.538374 22 O 3.469907 3.319558 3.117941 5.602511 2.503481 23 O 3.314955 3.460766 4.116103 4.111409 2.360187 16 17 18 19 20 16 C 0.000000 17 C 1.489286 0.000000 18 C 2.329887 2.279225 0.000000 19 H 2.234876 3.348676 2.250326 0.000000 20 H 1.092900 2.250401 3.348575 2.697915 0.000000 21 O 2.503524 1.220573 3.407006 4.535510 2.931570 22 O 3.538418 3.406982 1.220567 2.931389 4.535327 23 O 2.360253 1.408944 1.408969 3.343662 3.343620 21 22 23 21 O 0.000000 22 O 4.439149 0.000000 23 O 2.234837 2.234836 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 -2.401978 0.761028 -0.515030 2 6 0 -1.303411 1.356564 0.297612 3 6 0 -1.303905 -1.358055 0.297154 4 6 0 -2.399856 -0.761916 -0.518320 5 1 0 -3.376447 1.126667 -0.084999 6 1 0 -2.355167 1.146302 -1.568172 7 1 0 -3.375716 -1.132259 -0.095653 8 1 0 -2.345701 -1.142425 -1.572916 9 6 0 -0.846140 0.697532 1.436703 10 1 0 -0.349289 1.253255 2.246434 11 6 0 -0.846831 -0.699734 1.436529 12 1 0 -0.350869 -1.255832 2.246565 13 1 0 -1.154496 -2.445243 0.192344 14 1 0 -1.152572 2.443458 0.192143 15 6 0 0.277675 -0.705111 -1.025350 16 6 0 0.275994 0.703428 -1.025878 17 6 0 1.465583 1.140403 -0.243636 18 6 0 1.468278 -1.138820 -0.242966 19 1 0 -0.141175 -1.350638 -1.801414 20 1 0 -0.143991 1.347276 -1.802732 21 8 0 1.946693 2.221039 0.057290 22 8 0 1.952265 -2.218106 0.058170 23 8 0 2.155163 0.001756 0.217976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576410 0.8581455 0.6510142 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6239658204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000081 0.000409 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515038666672E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.000082669 -0.000037750 0.000073454 2 6 0.000032691 0.000128414 -0.000089956 3 6 0.000011362 0.000067340 -0.000143329 4 6 -0.000019671 -0.000026247 0.000092833 5 1 0.000002567 -0.000011310 -0.000008216 6 1 0.000000639 -0.000002679 -0.000028044 7 1 -0.000009744 -0.000003828 0.000002735 8 1 0.000030769 0.000003635 0.000044534 9 6 0.000092401 0.000007811 0.000058200 10 1 -0.000012998 0.000021104 -0.000015336 11 6 0.000018735 -0.000129723 0.000060778 12 1 0.000006177 0.000004007 -0.000007818 13 1 0.000001281 -0.000009430 -0.000010209 14 1 -0.000018959 -0.000004998 0.000051028 15 6 -0.000038127 0.000000903 -0.000001423 16 6 -0.000070336 -0.000015200 -0.000092281 17 6 -0.000006725 0.000005378 0.000009566 18 6 -0.000006850 -0.000008323 0.000019277 19 1 0.000025725 0.000019876 -0.000027670 20 1 0.000034690 -0.000004789 0.000014607 21 8 0.000008971 0.000003634 -0.000011351 22 8 -0.000000690 -0.000006359 0.000003058 23 8 0.000000761 -0.000001466 0.000005561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143329 RMS 0.000044174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096938 RMS 0.000022839 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 34 35 37 38 39 40 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 --- -0.14385 -0.00232 0.00405 0.00789 0.00961 Eigenvalues --- 0.01171 0.01255 0.01695 0.01921 0.02270 Eigenvalues --- 0.02306 0.02516 0.02884 0.03359 0.03599 Eigenvalues --- 0.03915 0.04017 0.04262 0.04391 0.04580 Eigenvalues --- 0.04743 0.05068 0.05471 0.05907 0.06150 Eigenvalues --- 0.06337 0.06624 0.07437 0.08283 0.08718 Eigenvalues --- 0.08951 0.09705 0.10668 0.12370 0.12840 Eigenvalues --- 0.13171 0.16713 0.16772 0.22469 0.27196 Eigenvalues --- 0.28647 0.29005 0.30368 0.31586 0.31775 Eigenvalues --- 0.32001 0.32209 0.32546 0.33444 0.34027 Eigenvalues --- 0.35051 0.36530 0.37742 0.39479 0.40365 Eigenvalues --- 0.42431 0.45326 0.47754 0.50030 0.61051 Eigenvalues --- 0.72105 1.19059 1.20263 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.32696 0.32671 0.27924 0.27291 0.25803 R16 A47 D72 D60 D73 1 0.22113 0.20052 -0.19696 -0.18686 -0.18068 RFO step: Lambda0=1.044861632D-08 Lambda=-2.31985011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06246616 RMS(Int)= 0.00282401 Iteration 2 RMS(Cart)= 0.00306792 RMS(Int)= 0.00097942 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00097939 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81683 -0.00007 0.00000 -0.01230 -0.01356 2.80327 R2 2.87796 0.00000 0.00000 0.00425 0.00375 2.88170 R3 2.12811 0.00000 0.00000 -0.00154 -0.00154 2.12657 R4 2.12099 0.00003 0.00000 -0.00642 -0.00470 2.11629 R5 2.63273 -0.00010 0.00000 -0.01905 -0.01878 2.61395 R6 2.08317 -0.00001 0.00000 0.00066 0.00066 2.08383 R7 4.53368 0.00000 0.00000 0.05497 0.05428 4.58797 R8 2.81657 0.00005 0.00000 0.00249 0.00262 2.81919 R9 2.63241 0.00000 0.00000 0.00359 0.00439 2.63680 R10 2.08324 -0.00001 0.00000 -0.00171 -0.00171 2.08152 R11 4.53376 -0.00001 0.00000 -0.03748 -0.03787 4.49589 R12 2.12802 0.00000 0.00000 0.00004 0.00004 2.12807 R13 2.12112 0.00001 0.00000 -0.00188 -0.00188 2.11924 R14 4.21909 0.00005 0.00000 -0.14312 -0.14232 4.07677 R15 2.07986 0.00000 0.00000 0.00294 0.00294 2.08280 R16 2.64045 -0.00009 0.00000 -0.00988 -0.00876 2.63169 R17 2.07989 0.00000 0.00000 0.00073 0.00073 2.08062 R18 2.66176 0.00001 0.00000 -0.00217 -0.00275 2.65901 R19 2.81421 -0.00001 0.00000 0.00272 0.00269 2.81690 R20 2.06527 0.00005 0.00000 -0.00113 -0.00137 2.06390 R21 2.81434 0.00000 0.00000 -0.00364 -0.00360 2.81074 R22 2.06528 0.00005 0.00000 -0.00754 -0.00803 2.05725 R23 2.30655 0.00000 0.00000 -0.00024 -0.00024 2.30631 R24 2.66252 -0.00001 0.00000 0.00161 0.00160 2.66412 R25 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30653 R26 2.66257 -0.00001 0.00000 -0.00191 -0.00196 2.66061 A1 1.98196 0.00003 0.00000 0.00716 0.00349 1.98545 A2 1.87531 -0.00001 0.00000 0.00412 0.00578 1.88109 A3 1.92161 -0.00002 0.00000 -0.01391 -0.01487 1.90674 A4 1.90362 0.00000 0.00000 0.00458 0.00477 1.90839 A5 1.91897 -0.00001 0.00000 -0.00681 -0.00303 1.91593 A6 1.85766 0.00002 0.00000 0.00533 0.00428 1.86194 A7 2.09284 -0.00002 0.00000 0.01918 0.01937 2.11221 A8 2.02930 0.00000 0.00000 -0.00503 -0.00553 2.02377 A9 1.44782 0.00004 0.00000 -0.00748 -0.00896 1.43886 A10 2.09407 0.00000 0.00000 -0.00492 -0.00481 2.08926 A11 2.15958 -0.00001 0.00000 -0.02226 -0.02230 2.13728 A12 1.42420 0.00000 0.00000 0.00424 0.00537 1.42957 A13 2.09411 -0.00006 0.00000 -0.01940 -0.02001 2.07410 A14 2.02872 0.00003 0.00000 0.01491 0.01517 2.04389 A15 1.44703 0.00007 0.00000 0.00446 0.00391 1.45094 A16 2.09366 0.00003 0.00000 -0.00381 -0.00354 2.09012 A17 2.15911 -0.00002 0.00000 0.01807 0.01850 2.17762 A18 1.42448 -0.00001 0.00000 0.00475 0.00467 1.42915 A19 1.98211 -0.00003 0.00000 -0.00725 -0.01055 1.97156 A20 1.90377 0.00001 0.00000 -0.00082 -0.00049 1.90327 A21 1.91888 0.00000 0.00000 0.00588 0.00743 1.92631 A22 1.87581 0.00002 0.00000 -0.00323 -0.00194 1.87388 A23 1.92089 0.00002 0.00000 -0.00005 0.00064 1.92154 A24 1.85769 -0.00001 0.00000 0.00611 0.00561 1.86329 A25 1.74242 0.00001 0.00000 0.08864 0.08773 1.83015 A26 2.10697 0.00002 0.00000 0.01002 0.01077 2.11774 A27 2.06324 0.00002 0.00000 0.00334 0.00178 2.06501 A28 2.10045 -0.00003 0.00000 -0.01493 -0.01415 2.08630 A29 2.06332 0.00003 0.00000 0.00370 0.00265 2.06597 A30 2.10720 -0.00002 0.00000 -0.00082 -0.00032 2.10688 A31 2.10011 -0.00001 0.00000 -0.00360 -0.00308 2.09703 A32 1.86752 0.00000 0.00000 -0.00207 -0.00190 1.86562 A33 2.20177 0.00000 0.00000 0.01198 0.01214 2.21392 A34 2.10301 0.00000 0.00000 0.00151 0.00088 2.10390 A35 1.86739 -0.00001 0.00000 0.00292 0.00287 1.87026 A36 2.20166 0.00000 0.00000 0.00336 0.00299 2.20466 A37 2.10302 0.00001 0.00000 -0.00016 0.00031 2.10333 A38 2.35198 0.00000 0.00000 0.00201 0.00200 2.35397 A39 1.90276 0.00000 0.00000 -0.00105 -0.00104 1.90173 A40 2.02841 0.00000 0.00000 -0.00100 -0.00101 2.02740 A41 2.35203 0.00000 0.00000 -0.00145 -0.00141 2.35062 A42 1.90273 0.00000 0.00000 0.00015 0.00006 1.90279 A43 2.02839 0.00000 0.00000 0.00135 0.00138 2.02977 A44 1.12235 0.00000 0.00000 -0.00751 -0.00756 1.11479 A45 0.96399 -0.00002 0.00000 -0.00157 -0.00290 0.96109 A46 1.12153 0.00000 0.00000 0.00928 0.00963 1.13116 A47 1.82645 0.00001 0.00000 -0.04721 -0.05067 1.77579 A48 1.88434 0.00000 0.00000 0.00007 -0.00003 1.88431 D1 -0.56511 -0.00002 0.00000 0.11753 0.11828 -0.44683 D2 2.96134 0.00002 0.00000 0.09352 0.09370 3.05504 D3 1.61763 -0.00001 0.00000 0.09147 0.09100 1.70862 D4 1.54162 -0.00002 0.00000 0.13061 0.13058 1.67220 D5 -1.21512 0.00003 0.00000 0.10660 0.10600 -1.10912 D6 -2.55883 0.00000 0.00000 0.10455 0.10330 -2.45553 D7 -2.72535 -0.00001 0.00000 0.13194 0.13104 -2.59431 D8 0.80110 0.00003 0.00000 0.10794 0.10647 0.90757 D9 -0.54261 0.00000 0.00000 0.10589 0.10376 -0.43885 D10 0.00504 -0.00002 0.00000 -0.15200 -0.15202 -0.14698 D11 2.09659 -0.00001 0.00000 -0.16138 -0.16157 1.93502 D12 -2.15573 -0.00002 0.00000 -0.15117 -0.15084 -2.30657 D13 -2.08567 -0.00002 0.00000 -0.16507 -0.16507 -2.25074 D14 0.00588 -0.00001 0.00000 -0.17445 -0.17462 -0.16874 D15 2.03675 -0.00002 0.00000 -0.16423 -0.16389 1.87286 D16 2.16672 -0.00004 0.00000 -0.17027 -0.17126 1.99546 D17 -2.02491 -0.00002 0.00000 -0.17965 -0.18081 -2.20573 D18 0.00595 -0.00004 0.00000 -0.16944 -0.17008 -0.16413 D19 0.59306 -0.00001 0.00000 -0.07759 -0.08048 0.51258 D20 -1.60335 -0.00002 0.00000 -0.07199 -0.07239 -1.67574 D21 2.62038 -0.00003 0.00000 -0.07686 -0.07889 2.54149 D22 -2.72286 0.00002 0.00000 -0.03352 -0.03452 -2.75738 D23 0.58757 0.00004 0.00000 -0.02160 -0.02265 0.56492 D24 0.01956 -0.00002 0.00000 -0.00838 -0.00892 0.01064 D25 -2.95319 -0.00001 0.00000 0.00355 0.00295 -2.95024 D26 1.77386 -0.00002 0.00000 -0.02214 -0.02077 1.75309 D27 -1.19889 0.00000 0.00000 -0.01022 -0.00890 -1.20779 D28 0.30129 0.00001 0.00000 -0.04305 -0.04447 0.25682 D29 -2.01243 -0.00003 0.00000 0.05159 0.05131 -1.96112 D30 2.42087 0.00001 0.00000 -0.03059 -0.03264 2.38822 D31 0.10714 -0.00002 0.00000 0.06404 0.06314 0.17028 D32 -1.75772 0.00002 0.00000 -0.03866 -0.03964 -1.79737 D33 2.21174 -0.00002 0.00000 0.05598 0.05614 2.26787 D34 0.55752 0.00003 0.00000 0.10470 0.10379 0.66130 D35 -1.54984 0.00002 0.00000 0.11252 0.11224 -1.43759 D36 2.71719 0.00001 0.00000 0.10708 0.10633 2.82352 D37 -2.96825 0.00000 0.00000 0.08129 0.08090 -2.88734 D38 1.20759 -0.00001 0.00000 0.08910 0.08936 1.29695 D39 -0.80857 -0.00001 0.00000 0.08367 0.08344 -0.72513 D40 -1.62451 0.00002 0.00000 0.08549 0.08473 -1.53978 D41 2.55132 0.00001 0.00000 0.09331 0.09318 2.64451 D42 0.53517 0.00001 0.00000 0.08788 0.08727 0.62244 D43 -0.58608 -0.00003 0.00000 -0.01067 -0.01000 -0.59608 D44 2.72454 -0.00002 0.00000 -0.00552 -0.00474 2.71980 D45 2.95399 -0.00001 0.00000 0.00969 0.00953 2.96352 D46 -0.01857 0.00000 0.00000 0.01485 0.01479 -0.00378 D47 1.19996 0.00000 0.00000 -0.00677 -0.00746 1.19250 D48 -1.77261 0.00002 0.00000 -0.00162 -0.00220 -1.77481 D49 2.01038 -0.00001 0.00000 0.03679 0.03627 2.04665 D50 -0.11007 0.00003 0.00000 0.05276 0.05331 -0.05676 D51 -2.21426 0.00001 0.00000 0.05013 0.05003 -2.16422 D52 -0.40822 0.00001 0.00000 0.05425 0.05589 -0.35232 D53 0.34734 -0.00002 0.00000 0.12872 0.12952 0.47686 D54 0.00068 0.00000 0.00000 -0.02909 -0.02886 -0.02818 D55 2.97396 -0.00001 0.00000 -0.03394 -0.03382 2.94014 D56 -2.97273 0.00001 0.00000 -0.01970 -0.01968 -2.99241 D57 0.00055 0.00000 0.00000 -0.02456 -0.02463 -0.02408 D58 -0.00010 0.00001 0.00000 -0.00933 -0.00908 -0.00918 D59 2.64725 0.00003 0.00000 0.00318 0.00389 2.65115 D60 -2.64792 0.00001 0.00000 -0.03251 -0.03223 -2.68015 D61 -0.00057 0.00003 0.00000 -0.02000 -0.01925 -0.01983 D62 -3.12565 -0.00001 0.00000 0.00022 0.00018 -3.12546 D63 0.00564 -0.00001 0.00000 0.00664 0.00641 0.01206 D64 -0.44425 0.00000 0.00000 0.02547 0.02548 -0.41877 D65 2.68705 -0.00001 0.00000 0.03189 0.03170 2.71875 D66 -1.93417 0.00001 0.00000 -0.03435 -0.03267 -1.96684 D67 1.76130 0.00001 0.00000 -0.06004 -0.05858 1.70272 D68 3.12635 -0.00001 0.00000 0.00372 0.00375 3.13010 D69 -0.00548 -0.00001 0.00000 0.00914 0.00895 0.00347 D70 0.44543 -0.00002 0.00000 -0.00906 -0.00918 0.43625 D71 -2.68640 -0.00002 0.00000 -0.00364 -0.00398 -2.69038 D72 1.93676 -0.00002 0.00000 -0.03005 -0.03139 1.90536 D73 1.26120 0.00002 0.00000 -0.08894 -0.08741 1.17379 D74 -1.75929 -0.00001 0.00000 -0.01506 -0.01607 -1.77536 D75 -2.43484 0.00003 0.00000 -0.07396 -0.07209 -2.50693 D76 0.00902 0.00000 0.00000 -0.00495 -0.00489 0.00413 D77 -3.12485 0.00000 0.00000 -0.00068 -0.00080 -3.12565 D78 -0.00908 0.00001 0.00000 -0.00088 -0.00078 -0.00986 D79 3.12436 0.00000 0.00000 0.00418 0.00414 3.12850 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.260980 0.001800 NO RMS Displacement 0.062333 0.001200 NO Predicted change in Energy=-6.803828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504434 0.638377 0.303914 2 6 0 0.357792 -0.015772 -0.372740 3 6 0 0.159787 2.686819 -0.263425 4 6 0 1.343286 2.146048 0.466317 5 1 0 1.620839 0.164587 1.317988 6 1 0 2.443742 0.416744 -0.264187 7 1 0 1.203266 2.385267 1.557796 8 1 0 2.274804 2.676002 0.136036 9 6 0 -0.906490 0.544123 -0.334369 10 1 0 -1.808892 -0.065863 -0.502786 11 6 0 -1.013380 1.932112 -0.295907 12 1 0 -1.989275 2.416245 -0.455524 13 1 0 0.111561 3.778459 -0.402300 14 1 0 0.472738 -1.091663 -0.585410 15 6 0 0.863345 2.191753 -2.219056 16 6 0 0.912434 0.790767 -2.340382 17 6 0 -0.263727 0.379188 -3.152508 18 6 0 -0.340370 2.649602 -2.969692 19 1 0 1.708262 2.865471 -2.060793 20 1 0 1.807673 0.172025 -2.311042 21 8 0 -0.696491 -0.685490 -3.563201 22 8 0 -0.844540 3.736501 -3.202587 23 8 0 -0.997631 1.528288 -3.510933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483429 0.000000 3 C 2.515167 2.712039 0.000000 4 C 1.524931 2.519659 1.491853 0.000000 5 H 1.125333 2.118107 3.316202 2.174527 0.000000 6 H 1.119892 2.133083 3.220200 2.176035 1.801119 7 H 2.171301 3.194806 2.120525 1.126125 2.272289 8 H 2.184849 3.343567 2.152436 1.121455 2.851646 9 C 2.495765 1.383244 2.394394 2.875544 3.043307 10 H 3.482076 2.171161 3.392676 3.970886 3.889907 11 C 2.893601 2.383332 1.395334 2.486087 3.559201 12 H 3.992940 3.380870 2.174530 3.468250 4.609580 13 H 3.506986 3.802327 1.101494 2.221803 4.277544 14 H 2.201893 1.102715 3.805067 3.513795 2.553276 15 C 3.031393 2.921923 2.136487 2.728307 4.146550 16 C 2.714035 2.197669 2.911226 3.146423 3.778572 17 C 3.891070 2.875654 3.721736 4.335917 4.856230 18 C 4.262021 3.786266 2.752349 3.859330 5.329713 19 H 3.254739 3.602062 2.379122 2.652746 4.326497 20 H 2.673468 2.427847 3.637644 3.438917 3.633844 21 O 4.642335 3.426233 4.795227 5.330602 5.469794 22 O 5.235609 4.851102 3.278594 4.558177 6.266758 23 O 4.648153 3.750939 3.637048 4.656183 5.659906 6 7 8 9 10 6 H 0.000000 7 H 2.955247 0.000000 8 H 2.300644 1.803918 0.000000 9 C 3.353387 3.379522 3.858344 0.000000 10 H 4.286576 4.396263 4.960090 1.102169 0.000000 11 C 3.774789 2.924907 3.398838 1.392630 2.160450 12 H 4.866852 3.774484 4.312747 2.166090 2.489103 13 H 4.093808 2.640980 2.486933 3.391455 4.298494 14 H 2.502665 4.149222 4.238304 2.154318 2.502984 15 C 3.077307 3.797052 2.788040 3.065786 3.896571 16 C 2.606796 4.221706 3.397470 2.719082 3.393551 17 C 3.959065 5.325728 4.747000 2.895212 3.099457 18 C 4.478470 4.790703 4.060219 3.420301 3.951700 19 H 3.124898 3.685078 2.276604 3.899503 4.836370 20 H 2.157334 4.497962 3.532181 3.378221 4.050423 21 O 4.686094 6.266038 5.814858 3.461417 3.314743 22 O 5.519762 5.355426 4.690561 4.292062 4.762024 23 O 4.860034 5.591991 5.032540 3.326777 3.499773 11 12 13 14 15 11 C 0.000000 12 H 1.101015 0.000000 13 H 2.164672 2.504390 0.000000 14 H 3.381653 4.287633 4.886927 0.000000 15 C 2.699631 3.361232 2.526542 3.688115 0.000000 16 C 3.031716 3.822929 3.650186 2.610901 1.407086 17 C 3.336723 3.794844 4.388567 3.048897 2.329595 18 C 2.849010 3.015690 2.840785 4.510322 1.490641 19 H 3.375398 4.055918 2.476610 4.400248 1.092166 20 H 3.888061 4.785007 4.418875 2.521263 2.231483 21 O 4.198508 4.577086 5.529112 3.224797 3.538127 22 O 3.425363 3.255741 2.959306 5.647655 2.504087 23 O 3.240326 3.332769 3.994642 4.193425 2.360585 16 17 18 19 20 16 C 0.000000 17 C 1.487380 0.000000 18 C 2.328264 2.279051 0.000000 19 H 2.239622 3.355918 2.251575 0.000000 20 H 1.088649 2.245369 3.344592 2.706872 0.000000 21 O 2.502651 1.220448 3.406158 4.544160 2.928152 22 O 3.536623 3.407551 1.220564 2.929024 4.531509 23 O 2.358490 1.409792 1.407933 3.348555 3.339000 21 22 23 21 O 0.000000 22 O 4.439140 0.000000 23 O 2.234778 2.234887 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 -2.379296 0.724645 -0.565099 2 6 0 -1.340246 1.372027 0.272657 3 6 0 -1.250998 -1.337966 0.328569 4 6 0 -2.403368 -0.795616 -0.448300 5 1 0 -3.378509 1.138256 -0.253854 6 1 0 -2.228111 1.020130 -1.634673 7 1 0 -3.344885 -1.108456 0.084462 8 1 0 -2.436742 -1.264842 -1.466325 9 6 0 -0.863580 0.759055 1.417392 10 1 0 -0.385328 1.340591 2.222293 11 6 0 -0.799446 -0.631841 1.444116 12 1 0 -0.254971 -1.144920 2.251910 13 1 0 -1.058578 -2.419796 0.251691 14 1 0 -1.233880 2.462974 0.152234 15 6 0 0.258238 -0.692473 -1.038954 16 6 0 0.292241 0.714195 -1.043395 17 6 0 1.477701 1.126975 -0.245524 18 6 0 1.434190 -1.151660 -0.246303 19 1 0 -0.185771 -1.339300 -1.798756 20 1 0 -0.106685 1.366345 -1.818452 21 8 0 1.978626 2.196535 0.062062 22 8 0 1.889214 -2.241704 0.061160 23 8 0 2.139765 -0.026709 0.221592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577542 0.8668766 0.6565115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4184354358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008943 -0.001034 0.002414 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.507656786286E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.003253462 0.003537481 0.002504332 2 6 0.002370433 -0.007459500 -0.001271488 3 6 -0.003027941 -0.001515696 0.003783757 4 6 -0.000992676 -0.000523377 -0.000666368 5 1 0.000103406 0.000536822 0.000543535 6 1 0.003082850 -0.000319390 0.000462077 7 1 0.000325755 0.000179622 -0.000151506 8 1 0.000398057 -0.000715470 0.000025914 9 6 -0.007410490 -0.002796932 -0.001315715 10 1 0.000973528 -0.000822166 0.000166685 11 6 -0.000148343 0.009509783 0.000492995 12 1 0.000042269 0.000407423 0.000329753 13 1 0.000569633 0.000658212 0.000626091 14 1 0.000547217 -0.000100033 -0.001024690 15 6 -0.001740924 -0.000926388 -0.002431717 16 6 -0.000715510 0.002598272 -0.000547061 17 6 0.000013334 -0.000032593 -0.000547902 18 6 -0.000013835 -0.000099305 -0.000867218 19 1 0.001231124 -0.000450420 -0.000587987 20 1 0.001665550 -0.001971063 0.000789874 21 8 -0.000116832 -0.000039754 0.000038573 22 8 -0.000015647 0.000390580 -0.000196592 23 8 -0.000394420 -0.000046110 -0.000155342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509783 RMS 0.002149335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008298470 RMS 0.001313228 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 35 36 37 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 --- -0.14446 0.00110 0.00413 0.00792 0.00991 Eigenvalues --- 0.01166 0.01250 0.01619 0.01895 0.02262 Eigenvalues --- 0.02291 0.02573 0.02895 0.03367 0.03656 Eigenvalues --- 0.03932 0.04020 0.04299 0.04438 0.04576 Eigenvalues --- 0.04688 0.05106 0.05451 0.05895 0.06110 Eigenvalues --- 0.06274 0.06688 0.07439 0.08354 0.08783 Eigenvalues --- 0.09146 0.09778 0.10744 0.12372 0.13000 Eigenvalues --- 0.13207 0.16723 0.16782 0.22536 0.27314 Eigenvalues --- 0.28685 0.29125 0.30391 0.31657 0.31783 Eigenvalues --- 0.31999 0.32213 0.32540 0.33453 0.34104 Eigenvalues --- 0.35102 0.36588 0.37797 0.39508 0.40364 Eigenvalues --- 0.42525 0.45512 0.47963 0.50030 0.61814 Eigenvalues --- 0.72262 1.19060 1.20264 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.35659 0.32449 0.27305 0.26029 0.25437 R16 D72 D60 A47 D65 1 0.22024 -0.19998 -0.18437 0.17886 0.17882 RFO step: Lambda0=1.946744416D-04 Lambda=-1.37578125D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03181741 RMS(Int)= 0.00060056 Iteration 2 RMS(Cart)= 0.00064130 RMS(Int)= 0.00020697 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80327 0.00472 0.00000 0.01693 0.01669 2.81997 R2 2.88170 -0.00038 0.00000 -0.00359 -0.00379 2.87792 R3 2.12657 0.00027 0.00000 0.00051 0.00051 2.12708 R4 2.11629 0.00187 0.00000 0.00614 0.00661 2.12290 R5 2.61395 0.00786 0.00000 0.01887 0.01898 2.63293 R6 2.08383 0.00035 0.00000 -0.00047 -0.00047 2.08336 R7 4.58797 0.00068 0.00000 -0.05528 -0.05557 4.53240 R8 2.81919 0.00116 0.00000 -0.00220 -0.00221 2.81699 R9 2.63680 -0.00086 0.00000 -0.00417 -0.00398 2.63282 R10 2.08152 0.00055 0.00000 0.00166 0.00166 2.08318 R11 4.49589 0.00295 0.00000 0.03102 0.03092 4.52680 R12 2.12807 -0.00015 0.00000 0.00017 0.00017 2.12824 R13 2.11924 -0.00002 0.00000 0.00123 0.00123 2.12047 R14 4.07677 0.00122 0.00000 0.06693 0.06716 4.14393 R15 2.08280 -0.00037 0.00000 -0.00301 -0.00301 2.07979 R16 2.63169 0.00830 0.00000 0.00909 0.00941 2.64110 R17 2.08062 0.00009 0.00000 -0.00086 -0.00086 2.07976 R18 2.65901 -0.00107 0.00000 0.00283 0.00278 2.66178 R19 2.81690 0.00058 0.00000 -0.00210 -0.00208 2.81482 R20 2.06390 0.00061 0.00000 0.00071 0.00068 2.06458 R21 2.81074 0.00070 0.00000 0.00372 0.00374 2.81448 R22 2.05725 0.00313 0.00000 0.00911 0.00900 2.06625 R23 2.30631 0.00006 0.00000 0.00019 0.00019 2.30650 R24 2.66412 0.00042 0.00000 -0.00140 -0.00145 2.66267 R25 2.30653 0.00039 0.00000 0.00015 0.00015 2.30668 R26 2.66061 0.00022 0.00000 0.00149 0.00144 2.66205 A1 1.98545 -0.00035 0.00000 -0.00339 -0.00421 1.98124 A2 1.88109 0.00081 0.00000 -0.00022 0.00011 1.88120 A3 1.90674 -0.00056 0.00000 0.01182 0.01181 1.91856 A4 1.90839 -0.00030 0.00000 -0.00238 -0.00237 1.90603 A5 1.91593 0.00066 0.00000 -0.00176 -0.00108 1.91486 A6 1.86194 -0.00026 0.00000 -0.00415 -0.00438 1.85755 A7 2.11221 -0.00097 0.00000 -0.01200 -0.01204 2.10016 A8 2.02377 0.00019 0.00000 0.00424 0.00415 2.02792 A9 1.43886 -0.00030 0.00000 0.00833 0.00806 1.44693 A10 2.08926 0.00089 0.00000 0.00261 0.00268 2.09194 A11 2.13728 0.00050 0.00000 0.01673 0.01678 2.15406 A12 1.42957 -0.00041 0.00000 -0.00969 -0.00953 1.42005 A13 2.07410 0.00138 0.00000 0.01096 0.01078 2.08488 A14 2.04389 -0.00097 0.00000 -0.01324 -0.01322 2.03067 A15 1.45094 -0.00037 0.00000 -0.00234 -0.00236 1.44858 A16 2.09012 -0.00033 0.00000 0.00508 0.00524 2.09536 A17 2.17762 -0.00085 0.00000 -0.01259 -0.01248 2.16513 A18 1.42915 0.00063 0.00000 0.00272 0.00270 1.43185 A19 1.97156 0.00232 0.00000 0.01070 0.01005 1.98161 A20 1.90327 0.00006 0.00000 0.00069 0.00071 1.90399 A21 1.92631 -0.00188 0.00000 -0.00866 -0.00834 1.91797 A22 1.87388 -0.00116 0.00000 -0.00227 -0.00205 1.87183 A23 1.92154 0.00028 0.00000 0.00169 0.00187 1.92341 A24 1.86329 0.00031 0.00000 -0.00270 -0.00281 1.86049 A25 1.83015 -0.00026 0.00000 -0.05018 -0.04994 1.78021 A26 2.11774 -0.00062 0.00000 -0.01279 -0.01266 2.10508 A27 2.06501 -0.00117 0.00000 0.00098 0.00061 2.06562 A28 2.08630 0.00188 0.00000 0.01355 0.01372 2.10002 A29 2.06597 -0.00086 0.00000 -0.00437 -0.00463 2.06134 A30 2.10688 -0.00002 0.00000 0.00209 0.00223 2.10912 A31 2.09703 0.00087 0.00000 0.00303 0.00314 2.10017 A32 1.86562 0.00068 0.00000 0.00169 0.00168 1.86729 A33 2.21392 -0.00150 0.00000 -0.01241 -0.01228 2.20164 A34 2.10390 0.00087 0.00000 -0.00021 -0.00065 2.10325 A35 1.87026 -0.00034 0.00000 -0.00298 -0.00301 1.86725 A36 2.20466 0.00090 0.00000 0.00119 0.00114 2.20580 A37 2.10333 -0.00048 0.00000 -0.00559 -0.00562 2.09770 A38 2.35397 -0.00003 0.00000 -0.00186 -0.00188 2.35209 A39 1.90173 0.00019 0.00000 0.00126 0.00131 1.90303 A40 2.02740 -0.00015 0.00000 0.00062 0.00060 2.02800 A41 2.35062 0.00010 0.00000 0.00077 0.00075 2.35136 A42 1.90279 -0.00034 0.00000 0.00017 0.00020 1.90300 A43 2.02977 0.00024 0.00000 -0.00095 -0.00097 2.02880 A44 1.11479 0.00315 0.00000 0.00520 0.00525 1.12004 A45 0.96109 0.00103 0.00000 0.01119 0.01083 0.97191 A46 1.13116 0.00156 0.00000 -0.00556 -0.00557 1.12559 A47 1.77579 0.00198 0.00000 0.02731 0.02678 1.80257 A48 1.88431 -0.00019 0.00000 -0.00016 -0.00020 1.88410 D1 -0.44683 -0.00004 0.00000 -0.05694 -0.05664 -0.50347 D2 3.05504 -0.00055 0.00000 -0.04229 -0.04218 3.01286 D3 1.70862 0.00013 0.00000 -0.03461 -0.03459 1.67404 D4 1.67220 -0.00006 0.00000 -0.06231 -0.06225 1.60995 D5 -1.10912 -0.00058 0.00000 -0.04766 -0.04779 -1.15691 D6 -2.45553 0.00010 0.00000 -0.03997 -0.04020 -2.49573 D7 -2.59431 -0.00022 0.00000 -0.06116 -0.06117 -2.65548 D8 0.90757 -0.00073 0.00000 -0.04650 -0.04671 0.86086 D9 -0.43885 -0.00006 0.00000 -0.03882 -0.03912 -0.47797 D10 -0.14698 0.00095 0.00000 0.07147 0.07145 -0.07552 D11 1.93502 0.00099 0.00000 0.07587 0.07578 2.01080 D12 -2.30657 0.00031 0.00000 0.06802 0.06803 -2.23854 D13 -2.25074 0.00036 0.00000 0.07573 0.07578 -2.17495 D14 -0.16874 0.00041 0.00000 0.08013 0.08011 -0.08863 D15 1.87286 -0.00027 0.00000 0.07227 0.07236 1.94522 D16 1.99546 0.00047 0.00000 0.08313 0.08304 2.07851 D17 -2.20573 0.00051 0.00000 0.08753 0.08737 -2.11836 D18 -0.16413 -0.00017 0.00000 0.07968 0.07962 -0.08451 D19 0.51258 -0.00008 0.00000 0.02365 0.02306 0.53564 D20 -1.67574 0.00030 0.00000 0.02101 0.02095 -1.65479 D21 2.54149 0.00045 0.00000 0.02715 0.02681 2.56830 D22 -2.75738 -0.00028 0.00000 0.02310 0.02279 -2.73459 D23 0.56492 -0.00106 0.00000 0.01069 0.01050 0.57543 D24 0.01064 0.00009 0.00000 0.00808 0.00795 0.01859 D25 -2.95024 -0.00069 0.00000 -0.00433 -0.00434 -2.95458 D26 1.75309 0.00052 0.00000 0.00826 0.00848 1.76157 D27 -1.20779 -0.00025 0.00000 -0.00414 -0.00381 -1.21160 D28 0.25682 0.00005 0.00000 0.01503 0.01472 0.27154 D29 -1.96112 -0.00016 0.00000 -0.02449 -0.02459 -1.98571 D30 2.38822 -0.00121 0.00000 0.01014 0.00980 2.39803 D31 0.17028 -0.00142 0.00000 -0.02938 -0.02951 0.14077 D32 -1.79737 -0.00031 0.00000 0.01039 0.01019 -1.78718 D33 2.26787 -0.00052 0.00000 -0.02913 -0.02912 2.23875 D34 0.66130 0.00043 0.00000 -0.04196 -0.04219 0.61911 D35 -1.43759 -0.00028 0.00000 -0.04782 -0.04785 -1.48544 D36 2.82352 -0.00013 0.00000 -0.04424 -0.04435 2.77916 D37 -2.88734 0.00055 0.00000 -0.03362 -0.03380 -2.92114 D38 1.29695 -0.00016 0.00000 -0.03948 -0.03946 1.25749 D39 -0.72513 -0.00002 0.00000 -0.03589 -0.03596 -0.76109 D40 -1.53978 0.00130 0.00000 -0.02862 -0.02885 -1.56863 D41 2.64451 0.00060 0.00000 -0.03447 -0.03451 2.61000 D42 0.62244 0.00074 0.00000 -0.03089 -0.03101 0.59142 D43 -0.59608 0.00003 0.00000 -0.00199 -0.00195 -0.59803 D44 2.71980 0.00001 0.00000 -0.00722 -0.00716 2.71265 D45 2.96352 0.00004 0.00000 -0.00629 -0.00637 2.95715 D46 -0.00378 0.00002 0.00000 -0.01152 -0.01158 -0.01536 D47 1.19250 0.00004 0.00000 -0.00521 -0.00540 1.18709 D48 -1.77481 0.00002 0.00000 -0.01044 -0.01061 -1.78542 D49 2.04665 -0.00020 0.00000 -0.01403 -0.01398 2.03267 D50 -0.05676 -0.00141 0.00000 -0.02258 -0.02233 -0.07909 D51 -2.16422 -0.00125 0.00000 -0.02775 -0.02768 -2.19190 D52 -0.35232 -0.00032 0.00000 -0.01771 -0.01750 -0.36982 D53 0.47686 0.00076 0.00000 -0.04697 -0.04680 0.43006 D54 -0.02818 0.00062 0.00000 0.01710 0.01705 -0.01113 D55 2.94014 0.00055 0.00000 0.02221 0.02214 2.96228 D56 -2.99241 0.00011 0.00000 0.00769 0.00760 -2.98481 D57 -0.02408 0.00004 0.00000 0.01280 0.01269 -0.01140 D58 -0.00918 -0.00025 0.00000 0.00085 0.00092 -0.00826 D59 2.65115 -0.00030 0.00000 -0.01669 -0.01659 2.63456 D60 -2.68015 -0.00071 0.00000 0.02416 0.02424 -2.65591 D61 -0.01983 -0.00076 0.00000 0.00661 0.00674 -0.01309 D62 -3.12546 0.00027 0.00000 0.00593 0.00594 -3.11952 D63 0.01206 0.00022 0.00000 0.00128 0.00122 0.01327 D64 -0.41877 -0.00007 0.00000 -0.01961 -0.01963 -0.43840 D65 2.71875 -0.00012 0.00000 -0.02426 -0.02436 2.69439 D66 -1.96684 0.00235 0.00000 0.01887 0.01921 -1.94763 D67 1.70272 0.00200 0.00000 0.04521 0.04545 1.74817 D68 3.13010 0.00025 0.00000 -0.00024 -0.00021 3.12989 D69 0.00347 0.00019 0.00000 -0.00271 -0.00276 0.00071 D70 0.43625 -0.00016 0.00000 0.01389 0.01382 0.45006 D71 -2.69038 -0.00021 0.00000 0.01142 0.01126 -2.67911 D72 1.90536 -0.00050 0.00000 0.01766 0.01735 1.92271 D73 1.17379 -0.00137 0.00000 0.03236 0.03284 1.20663 D74 -1.77536 -0.00045 0.00000 -0.00102 -0.00126 -1.77662 D75 -2.50693 -0.00133 0.00000 0.01367 0.01424 -2.49270 D76 0.00413 -0.00005 0.00000 0.00349 0.00350 0.00763 D77 -3.12565 -0.00010 0.00000 0.00156 0.00151 -3.12414 D78 -0.00986 -0.00009 0.00000 -0.00296 -0.00294 -0.01280 D79 3.12850 -0.00013 0.00000 -0.00665 -0.00668 3.12183 Item Value Threshold Converged? Maximum Force 0.008298 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.120451 0.001800 NO RMS Displacement 0.031819 0.001200 NO Predicted change in Energy=-6.722633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498747 0.627900 0.317997 2 6 0 0.357181 -0.011682 -0.399366 3 6 0 0.159845 2.691635 -0.232476 4 6 0 1.357730 2.137573 0.460512 5 1 0 1.565034 0.163925 1.341380 6 1 0 2.463351 0.385026 -0.204076 7 1 0 1.261778 2.397126 1.552202 8 1 0 2.288150 2.644491 0.091093 9 6 0 -0.914247 0.555607 -0.345493 10 1 0 -1.810028 -0.058746 -0.522734 11 6 0 -1.017313 1.947178 -0.266613 12 1 0 -1.993284 2.440175 -0.391784 13 1 0 0.123509 3.787553 -0.345920 14 1 0 0.471064 -1.081814 -0.638700 15 6 0 0.835863 2.205424 -2.222017 16 6 0 0.908501 0.802788 -2.328621 17 6 0 -0.248041 0.369218 -3.160857 18 6 0 -0.359070 2.639568 -2.998151 19 1 0 1.678561 2.885005 -2.074878 20 1 0 1.817087 0.195656 -2.290983 21 8 0 -0.657550 -0.705258 -3.570170 22 8 0 -0.871556 3.717289 -3.254755 23 8 0 -0.992147 1.503953 -3.540381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492263 0.000000 3 C 2.520849 2.715643 0.000000 4 C 1.522928 2.521861 1.490686 0.000000 5 H 1.125602 2.126016 3.292552 2.171218 0.000000 6 H 1.123392 2.152084 3.259968 2.176120 1.801192 7 H 2.170155 3.229437 2.118033 1.126215 2.263536 8 H 2.177448 3.320308 2.153277 1.122104 2.870422 9 C 2.503595 1.393287 2.393547 2.883426 3.024201 10 H 3.482284 2.171228 3.395474 3.978100 3.862065 11 C 2.900486 2.396662 1.393228 2.491143 3.526209 12 H 3.997801 3.396520 2.173609 3.470918 4.565829 13 H 3.509341 3.806790 1.102373 2.212707 4.249195 14 H 2.212358 1.102467 3.807991 3.515523 2.582510 15 C 3.062624 2.909768 2.156773 2.733662 4.170996 16 C 2.717271 2.165488 2.919255 3.124535 3.782604 17 C 3.901360 2.852580 3.759708 4.338191 4.857935 18 C 4.300597 3.780982 2.814416 3.893810 5.353739 19 H 3.294344 3.597801 2.395481 2.662666 4.368980 20 H 2.663635 2.398443 3.635081 3.398938 3.641236 21 O 4.641635 3.400695 4.831896 5.328174 5.460649 22 O 5.284621 4.854716 3.354091 4.611771 6.299828 23 O 4.675372 3.739493 3.698636 4.683006 5.671547 6 7 8 9 10 6 H 0.000000 7 H 2.928624 0.000000 8 H 2.285389 1.802628 0.000000 9 C 3.384859 3.424547 3.848298 0.000000 10 H 4.308160 4.446645 4.947660 1.100575 0.000000 11 C 3.815659 2.950389 3.397099 1.397610 2.172032 12 H 4.911259 3.791616 4.313420 2.172110 2.509052 13 H 4.131849 2.613773 2.486613 3.394469 4.308578 14 H 2.511917 4.186682 4.209484 2.164764 2.502698 15 C 3.167752 3.803009 2.766296 3.050594 3.874889 16 C 2.665667 4.210404 3.339209 2.704867 3.375480 17 C 4.011789 5.348353 4.710023 2.899111 3.095586 18 C 4.566824 4.836490 4.068320 3.418730 3.938765 19 H 3.219580 3.683400 2.262936 3.890954 4.821314 20 H 2.192875 4.463732 3.448621 3.372637 4.043190 21 O 4.717980 6.288664 5.770859 3.471918 3.321603 22 O 5.615357 5.422249 4.725393 4.296728 4.754273 23 O 4.931876 5.640242 5.024816 3.333577 3.495304 11 12 13 14 15 11 C 0.000000 12 H 1.100560 0.000000 13 H 2.166736 2.509649 0.000000 14 H 3.395366 4.305623 4.890527 0.000000 15 C 2.706392 3.377711 2.555449 3.666866 0.000000 16 C 3.044711 3.853924 3.668261 2.568835 1.408555 17 C 3.385024 3.873307 4.443752 2.997312 2.329790 18 C 2.893784 3.082784 2.930030 4.483840 1.489541 19 H 3.378916 4.063634 2.494409 4.388201 1.092529 20 H 3.898682 4.812873 4.421900 2.484702 2.237571 21 O 4.251862 4.666913 5.584907 3.163713 3.538343 22 O 3.476138 3.329549 3.075128 5.628301 2.503511 23 O 3.303731 3.434014 4.082168 4.152942 2.360459 16 17 18 19 20 16 C 0.000000 17 C 1.489359 0.000000 18 C 2.329972 2.278880 0.000000 19 H 2.234503 3.349676 2.250469 0.000000 20 H 1.093414 2.247567 3.347903 2.701572 0.000000 21 O 2.503630 1.220546 3.406488 4.536882 2.927762 22 O 3.538452 3.406930 1.220643 2.930512 4.534265 23 O 2.360605 1.409027 1.408695 3.344799 3.341321 21 22 23 21 O 0.000000 22 O 4.438942 0.000000 23 O 2.234604 2.234945 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 -2.391225 0.746476 -0.553525 2 6 0 -1.317535 1.366993 0.276532 3 6 0 -1.292002 -1.348221 0.317471 4 6 0 -2.410737 -0.774719 -0.483575 5 1 0 -3.379434 1.146486 -0.192394 6 1 0 -2.286876 1.075342 -1.622622 7 1 0 -3.372154 -1.108982 -0.001592 8 1 0 -2.405372 -1.204666 -1.520027 9 6 0 -0.859860 0.728125 1.427023 10 1 0 -0.377810 1.302258 2.232792 11 6 0 -0.839660 -0.669199 1.446807 12 1 0 -0.332352 -1.206204 2.262587 13 1 0 -1.131097 -2.434882 0.225261 14 1 0 -1.181302 2.454975 0.161768 15 6 0 0.268233 -0.698251 -1.022259 16 6 0 0.284827 0.710206 -1.023625 17 6 0 1.478257 1.132031 -0.238784 18 6 0 1.457992 -1.146747 -0.246335 19 1 0 -0.163234 -1.338366 -1.795374 20 1 0 -0.120322 1.362857 -1.801735 21 8 0 1.971156 2.206414 0.065326 22 8 0 1.932225 -2.232323 0.047938 23 8 0 2.156646 -0.015214 0.218355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577389 0.8571826 0.6504603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5573153490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004823 0.001365 -0.000429 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514068242670E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000686067 -0.000322753 -0.000732867 2 6 0.000553378 0.000980480 0.000043365 3 6 0.000161954 0.000064507 0.000373904 4 6 0.000059931 -0.000096491 -0.000137792 5 1 -0.000308969 0.000078611 -0.000024325 6 1 -0.000241920 -0.000325114 0.000497185 7 1 0.000244734 0.000077835 0.000021805 8 1 -0.000029773 0.000047352 -0.000075592 9 6 0.000475817 0.000228339 0.000297875 10 1 -0.000076766 0.000017398 -0.000039555 11 6 -0.000222870 -0.001022866 -0.000271316 12 1 0.000033434 0.000020568 0.000028426 13 1 -0.000027554 -0.000029737 -0.000048190 14 1 0.000145357 0.000167241 -0.000014389 15 6 -0.000230569 0.000277542 -0.000333870 16 6 -0.000091597 -0.000601133 0.000224172 17 6 -0.000023910 -0.000038782 -0.000049562 18 6 -0.000056585 0.000079039 0.000204019 19 1 0.000391273 0.000085716 -0.000039494 20 1 -0.000129975 0.000377808 0.000026018 21 8 -0.000002185 0.000020498 0.000056905 22 8 0.000029465 -0.000066971 0.000010593 23 8 0.000033398 -0.000019089 -0.000017315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022866 RMS 0.000290504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926703 RMS 0.000147118 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 25 26 27 34 35 36 37 38 39 40 41 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 --- -0.13993 -0.00008 0.00463 0.00791 0.01032 Eigenvalues --- 0.01195 0.01270 0.01599 0.01861 0.02257 Eigenvalues --- 0.02300 0.02535 0.02887 0.03360 0.03637 Eigenvalues --- 0.03911 0.03978 0.04273 0.04433 0.04554 Eigenvalues --- 0.04667 0.05082 0.05448 0.05889 0.06073 Eigenvalues --- 0.06272 0.06642 0.07434 0.08301 0.08770 Eigenvalues --- 0.09123 0.09756 0.10736 0.12371 0.12983 Eigenvalues --- 0.13201 0.16711 0.16773 0.22470 0.27314 Eigenvalues --- 0.28707 0.29245 0.30435 0.31657 0.31788 Eigenvalues --- 0.32002 0.32213 0.32543 0.33455 0.34144 Eigenvalues --- 0.35096 0.36652 0.37831 0.39491 0.40378 Eigenvalues --- 0.42550 0.45667 0.48061 0.50030 0.62100 Eigenvalues --- 0.72373 1.19060 1.20265 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.36171 0.32421 0.27241 0.26684 0.24967 R16 D72 D60 D65 A47 1 0.21243 -0.19887 -0.18393 0.18031 0.17914 RFO step: Lambda0=1.688484896D-06 Lambda=-5.84050773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07811374 RMS(Int)= 0.00757706 Iteration 2 RMS(Cart)= 0.00783922 RMS(Int)= 0.00207936 Iteration 3 RMS(Cart)= 0.00006275 RMS(Int)= 0.00207831 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00207831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81997 -0.00093 0.00000 -0.01809 -0.02136 2.79861 R2 2.87792 -0.00014 0.00000 0.00028 0.00010 2.87801 R3 2.12708 -0.00007 0.00000 0.00337 0.00337 2.13045 R4 2.12290 -0.00029 0.00000 -0.01358 -0.01128 2.11163 R5 2.63293 -0.00051 0.00000 -0.00444 -0.00435 2.62858 R6 2.08336 -0.00014 0.00000 -0.00075 -0.00075 2.08262 R7 4.53240 -0.00031 0.00000 -0.00954 -0.00925 4.52314 R8 2.81699 -0.00018 0.00000 -0.00378 -0.00317 2.81382 R9 2.63282 0.00027 0.00000 0.00399 0.00542 2.63824 R10 2.08318 -0.00002 0.00000 -0.00039 -0.00039 2.08279 R11 4.52680 0.00009 0.00000 0.02684 0.02635 4.55316 R12 2.12824 0.00002 0.00000 -0.00003 -0.00003 2.12821 R13 2.12047 0.00002 0.00000 0.00114 0.00114 2.12161 R14 4.14393 -0.00004 0.00000 0.23510 0.23583 4.37976 R15 2.07979 0.00006 0.00000 0.00185 0.00185 2.08163 R16 2.64110 -0.00073 0.00000 -0.01138 -0.00976 2.63134 R17 2.07976 -0.00002 0.00000 0.00055 0.00055 2.08030 R18 2.66178 0.00020 0.00000 0.00181 0.00020 2.66198 R19 2.81482 -0.00009 0.00000 -0.00268 -0.00284 2.81198 R20 2.06458 0.00023 0.00000 0.00297 0.00214 2.06672 R21 2.81448 -0.00001 0.00000 -0.00222 -0.00215 2.81233 R22 2.06625 -0.00019 0.00000 -0.00639 -0.00728 2.05897 R23 2.30650 -0.00004 0.00000 0.00000 0.00000 2.30650 R24 2.66267 0.00001 0.00000 0.00038 0.00057 2.66324 R25 2.30668 -0.00007 0.00000 -0.00056 -0.00056 2.30612 R26 2.66205 0.00005 0.00000 0.00219 0.00223 2.66428 A1 1.98124 0.00020 0.00000 0.00973 0.00361 1.98486 A2 1.88120 -0.00013 0.00000 -0.02146 -0.01784 1.86336 A3 1.91856 0.00004 0.00000 0.00658 0.00257 1.92113 A4 1.90603 -0.00004 0.00000 -0.00992 -0.00991 1.89611 A5 1.91486 -0.00011 0.00000 0.01126 0.01899 1.93384 A6 1.85755 0.00003 0.00000 0.00263 0.00114 1.85869 A7 2.10016 0.00005 0.00000 -0.01785 -0.01697 2.08319 A8 2.02792 -0.00009 0.00000 0.00083 -0.00039 2.02753 A9 1.44693 0.00016 0.00000 0.01934 0.01553 1.46246 A10 2.09194 0.00000 0.00000 0.00663 0.00676 2.09870 A11 2.15406 -0.00002 0.00000 0.00490 0.00541 2.15946 A12 1.42005 -0.00009 0.00000 0.00384 0.00626 1.42631 A13 2.08488 -0.00011 0.00000 0.02396 0.02249 2.10737 A14 2.03067 0.00005 0.00000 -0.00024 0.00066 2.03133 A15 1.44858 0.00009 0.00000 -0.00913 -0.01084 1.43774 A16 2.09536 0.00007 0.00000 -0.00637 -0.00654 2.08883 A17 2.16513 -0.00003 0.00000 -0.01497 -0.01347 2.15166 A18 1.43185 -0.00006 0.00000 -0.01920 -0.01947 1.41237 A19 1.98161 -0.00024 0.00000 -0.00255 -0.00876 1.97285 A20 1.90399 0.00003 0.00000 -0.00316 -0.00203 1.90195 A21 1.91797 0.00014 0.00000 0.00852 0.01110 1.92907 A22 1.87183 0.00010 0.00000 0.01133 0.01432 1.88614 A23 1.92341 0.00007 0.00000 -0.00461 -0.00378 1.91963 A24 1.86049 -0.00009 0.00000 -0.01009 -0.01101 1.84948 A25 1.78021 -0.00003 0.00000 -0.10146 -0.10584 1.67437 A26 2.10508 0.00001 0.00000 0.00953 0.01092 2.11600 A27 2.06562 0.00009 0.00000 -0.00677 -0.00942 2.05620 A28 2.10002 -0.00010 0.00000 -0.00447 -0.00309 2.09693 A29 2.06134 -0.00003 0.00000 0.00766 0.00636 2.06770 A30 2.10912 -0.00002 0.00000 -0.00722 -0.00674 2.10238 A31 2.10017 0.00005 0.00000 -0.00060 0.00027 2.10044 A32 1.86729 0.00000 0.00000 0.00060 0.00114 1.86844 A33 2.20164 -0.00004 0.00000 0.00096 0.00033 2.20197 A34 2.10325 0.00006 0.00000 0.00833 0.00822 2.11147 A35 1.86725 -0.00002 0.00000 0.00116 0.00102 1.86828 A36 2.20580 -0.00014 0.00000 -0.00812 -0.00973 2.19606 A37 2.09770 0.00015 0.00000 0.02320 0.02461 2.12231 A38 2.35209 -0.00001 0.00000 0.00056 0.00060 2.35270 A39 1.90303 -0.00002 0.00000 -0.00168 -0.00179 1.90124 A40 2.02800 0.00003 0.00000 0.00121 0.00125 2.02925 A41 2.35136 0.00001 0.00000 0.00265 0.00287 2.35423 A42 1.90300 -0.00001 0.00000 -0.00152 -0.00196 1.90103 A43 2.02880 0.00000 0.00000 -0.00115 -0.00093 2.02787 A44 1.12004 -0.00025 0.00000 -0.00413 -0.00419 1.11585 A45 0.97191 -0.00021 0.00000 -0.02718 -0.02959 0.94232 A46 1.12559 -0.00012 0.00000 -0.00062 0.00063 1.12621 A47 1.80257 -0.00014 0.00000 0.05745 0.04993 1.85250 A48 1.88410 0.00005 0.00000 0.00173 0.00155 1.88566 D1 -0.50347 -0.00013 0.00000 -0.15649 -0.15597 -0.65945 D2 3.01286 -0.00004 0.00000 -0.12859 -0.12892 2.88394 D3 1.67404 -0.00005 0.00000 -0.14311 -0.14439 1.52965 D4 1.60995 -0.00015 0.00000 -0.17787 -0.17848 1.43146 D5 -1.15691 -0.00006 0.00000 -0.14998 -0.15143 -1.30834 D6 -2.49573 -0.00007 0.00000 -0.16450 -0.16690 -2.66263 D7 -2.65548 -0.00017 0.00000 -0.18319 -0.18563 -2.84110 D8 0.86086 -0.00007 0.00000 -0.15530 -0.15858 0.70228 D9 -0.47797 -0.00008 0.00000 -0.16982 -0.17404 -0.65201 D10 -0.07552 0.00005 0.00000 0.20259 0.20233 0.12681 D11 2.01080 0.00004 0.00000 0.21310 0.21339 2.22418 D12 -2.23854 0.00002 0.00000 0.20395 0.20520 -2.03333 D13 -2.17495 0.00011 0.00000 0.23054 0.22951 -1.94545 D14 -0.08863 0.00010 0.00000 0.24105 0.24056 0.15193 D15 1.94522 0.00009 0.00000 0.23190 0.23238 2.17760 D16 2.07851 0.00017 0.00000 0.22667 0.22315 2.30165 D17 -2.11836 0.00015 0.00000 0.23718 0.23420 -1.88416 D18 -0.08451 0.00014 0.00000 0.22803 0.22602 0.14151 D19 0.53564 0.00007 0.00000 0.14827 0.14120 0.67684 D20 -1.65479 -0.00014 0.00000 0.12341 0.12104 -1.53375 D21 2.56830 -0.00005 0.00000 0.12777 0.12211 2.69041 D22 -2.73459 0.00010 0.00000 0.02156 0.01992 -2.71467 D23 0.57543 0.00013 0.00000 0.03348 0.03065 0.60608 D24 0.01859 -0.00002 0.00000 -0.00886 -0.01006 0.00853 D25 -2.95458 0.00001 0.00000 0.00306 0.00068 -2.95391 D26 1.76157 -0.00015 0.00000 0.00499 0.00779 1.76936 D27 -1.21160 -0.00012 0.00000 0.01691 0.01852 -1.19308 D28 0.27154 0.00004 0.00000 0.07819 0.07505 0.34658 D29 -1.98571 -0.00012 0.00000 -0.05154 -0.05229 -2.03801 D30 2.39803 0.00021 0.00000 0.07111 0.06661 2.46464 D31 0.14077 0.00005 0.00000 -0.05862 -0.06072 0.08005 D32 -1.78718 0.00015 0.00000 0.08279 0.08033 -1.70685 D33 2.23875 -0.00001 0.00000 -0.04694 -0.04701 2.19174 D34 0.61911 -0.00010 0.00000 -0.15696 -0.15788 0.46123 D35 -1.48544 -0.00005 0.00000 -0.15923 -0.15972 -1.64516 D36 2.77916 -0.00004 0.00000 -0.15118 -0.15261 2.62655 D37 -2.92114 -0.00006 0.00000 -0.11310 -0.11255 -3.03369 D38 1.25749 -0.00001 0.00000 -0.11537 -0.11439 1.14310 D39 -0.76109 0.00000 0.00000 -0.10732 -0.10728 -0.86837 D40 -1.56863 -0.00010 0.00000 -0.13982 -0.14084 -1.70947 D41 2.61000 -0.00005 0.00000 -0.14210 -0.14267 2.46733 D42 0.59142 -0.00003 0.00000 -0.13404 -0.13557 0.45585 D43 -0.59803 0.00004 0.00000 0.03175 0.03434 -0.56369 D44 2.71265 -0.00001 0.00000 0.03286 0.03498 2.74763 D45 2.95715 0.00000 0.00000 -0.01552 -0.01442 2.94273 D46 -0.01536 -0.00004 0.00000 -0.01441 -0.01378 -0.02914 D47 1.18709 0.00006 0.00000 0.02755 0.02727 1.21437 D48 -1.78542 0.00001 0.00000 0.02867 0.02792 -1.75750 D49 2.03267 0.00006 0.00000 -0.03982 -0.04192 1.99075 D50 -0.07909 0.00014 0.00000 -0.05896 -0.05848 -0.13757 D51 -2.19190 0.00011 0.00000 -0.03393 -0.03425 -2.22615 D52 -0.36982 0.00001 0.00000 -0.10144 -0.09691 -0.46673 D53 0.43006 -0.00022 0.00000 -0.19722 -0.19521 0.23485 D54 -0.01113 -0.00005 0.00000 0.02594 0.02711 0.01598 D55 2.96228 -0.00001 0.00000 0.02416 0.02576 2.98804 D56 -2.98481 -0.00003 0.00000 0.03643 0.03631 -2.94850 D57 -0.01140 0.00001 0.00000 0.03465 0.03496 0.02356 D58 -0.00826 0.00008 0.00000 0.02281 0.02326 0.01499 D59 2.63456 0.00011 0.00000 0.06354 0.06471 2.69927 D60 -2.65591 -0.00001 0.00000 0.00003 0.00040 -2.65551 D61 -0.01309 0.00002 0.00000 0.04076 0.04185 0.02877 D62 -3.11952 -0.00002 0.00000 -0.02113 -0.02116 -3.14068 D63 0.01327 -0.00007 0.00000 -0.02330 -0.02367 -0.01040 D64 -0.43840 0.00003 0.00000 -0.00224 -0.00227 -0.44067 D65 2.69439 -0.00002 0.00000 -0.00441 -0.00478 2.68961 D66 -1.94763 0.00000 0.00000 0.02076 0.02402 -1.92361 D67 1.74817 -0.00008 0.00000 -0.00249 0.00045 1.74863 D68 3.12989 -0.00001 0.00000 -0.00567 -0.00555 3.12434 D69 0.00071 -0.00006 0.00000 -0.01531 -0.01562 -0.01491 D70 0.45006 0.00006 0.00000 -0.03319 -0.03352 0.41655 D71 -2.67911 0.00001 0.00000 -0.04284 -0.04359 -2.72270 D72 1.92271 0.00002 0.00000 0.02228 0.02080 1.94351 D73 1.20663 0.00028 0.00000 0.11912 0.12022 1.32685 D74 -1.77662 -0.00001 0.00000 0.06073 0.05998 -1.71664 D75 -2.49270 0.00026 0.00000 0.15757 0.15939 -2.33331 D76 0.00763 0.00002 0.00000 0.00065 0.00072 0.00835 D77 -3.12414 -0.00003 0.00000 -0.00698 -0.00725 -3.13138 D78 -0.01280 0.00003 0.00000 0.01362 0.01380 0.00100 D79 3.12183 0.00000 0.00000 0.01192 0.01184 3.13367 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.415802 0.001800 NO RMS Displacement 0.081290 0.001200 NO Predicted change in Energy=-6.136974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449896 0.597360 0.359774 2 6 0 0.356515 -0.007528 -0.435131 3 6 0 0.174911 2.684393 -0.214741 4 6 0 1.405045 2.119002 0.405137 5 1 0 1.345001 0.202307 1.410455 6 1 0 2.439920 0.240570 -0.015980 7 1 0 1.440600 2.454508 1.479611 8 1 0 2.316557 2.554503 -0.084720 9 6 0 -0.913897 0.556961 -0.387768 10 1 0 -1.812654 -0.039279 -0.611718 11 6 0 -1.005689 1.940886 -0.264341 12 1 0 -1.978799 2.445148 -0.367529 13 1 0 0.133012 3.781875 -0.307208 14 1 0 0.483064 -1.067786 -0.707901 15 6 0 0.822452 2.250806 -2.234231 16 6 0 0.944645 0.850724 -2.329984 17 6 0 -0.205596 0.366911 -3.140958 18 6 0 -0.414732 2.632069 -2.967902 19 1 0 1.642467 2.962870 -2.105261 20 1 0 1.873774 0.285591 -2.262989 21 8 0 -0.578437 -0.725023 -3.538962 22 8 0 -0.988290 3.683717 -3.200948 23 8 0 -1.006599 1.469003 -3.501495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480961 0.000000 3 C 2.512242 2.707027 0.000000 4 C 1.522978 2.515471 1.489009 0.000000 5 H 1.127386 2.104120 3.189220 2.165176 0.000000 6 H 1.117424 2.139583 3.337970 2.185592 1.798618 7 H 2.168668 3.301984 2.127357 1.126199 2.255289 8 H 2.186112 3.244773 2.149518 1.122708 2.951659 9 C 2.479509 1.390985 2.396124 2.906228 2.908952 10 H 3.463140 2.176577 3.395055 4.005716 3.757437 11 C 2.867835 2.383503 1.396094 2.508299 3.369472 12 H 3.962226 3.387312 2.172336 3.486227 4.386251 13 H 3.510012 3.798144 1.102167 2.211482 4.151216 14 H 2.201682 1.102073 3.796974 3.499217 2.616008 15 C 3.139495 2.924710 2.164635 2.706113 4.213447 16 C 2.748503 2.161704 2.903289 3.049817 3.817278 17 C 3.879289 2.788848 3.752100 4.270688 4.811112 18 C 4.323228 3.738612 2.816080 3.866809 5.307580 19 H 3.421859 3.642290 2.409427 2.659056 4.479894 20 H 2.675025 2.393545 3.582696 3.271085 3.712240 21 O 4.589442 3.320046 4.821006 5.251533 5.390388 22 O 5.305571 4.804532 3.356950 4.602198 6.231331 23 O 4.658705 3.666172 3.698093 4.636842 5.591225 6 7 8 9 10 6 H 0.000000 7 H 2.852534 0.000000 8 H 2.318238 1.795670 0.000000 9 C 3.389161 3.554074 3.810229 0.000000 10 H 4.303209 4.601771 4.904673 1.101554 0.000000 11 C 3.850322 3.047869 3.383210 1.392447 2.166314 12 H 4.950639 3.886425 4.306044 2.167874 2.501922 13 H 4.236447 2.581553 2.514719 3.391546 4.298787 14 H 2.453535 4.255424 4.107436 2.166515 2.517419 15 C 3.402629 3.770441 2.635333 3.048514 3.849781 16 C 2.821835 4.163065 3.134680 2.704196 3.368566 17 C 4.096365 5.330824 4.526302 2.849187 3.024017 18 C 4.752067 4.822256 3.972240 3.348482 3.826472 19 H 3.523059 3.626361 2.168813 3.908091 4.814710 20 H 2.317671 4.347286 3.176299 3.370639 4.052405 21 O 4.738592 6.274712 5.573874 3.418485 3.249968 22 O 5.809639 5.414619 4.680600 4.206675 4.609163 23 O 5.053351 5.636615 4.888357 3.245876 3.357894 11 12 13 14 15 11 C 0.000000 12 H 1.100850 0.000000 13 H 2.165115 2.500044 0.000000 14 H 3.386035 4.303176 4.878760 0.000000 15 C 2.705294 3.371846 2.555958 3.668503 0.000000 16 C 3.042883 3.865222 3.652673 2.554387 1.408662 17 C 3.375274 3.892972 4.450481 2.907297 2.329827 18 C 2.852404 3.040261 2.949809 4.427478 1.488038 19 H 3.383219 4.049854 2.486407 4.420749 1.093661 20 H 3.876326 4.806118 4.367990 2.486765 2.228940 21 O 4.244144 4.697764 5.591290 3.042890 3.538413 22 O 3.414883 3.247064 3.104945 5.563896 2.503310 23 O 3.271367 3.423416 4.105065 4.056916 2.358517 16 17 18 19 20 16 C 0.000000 17 C 1.488223 0.000000 18 C 2.329813 2.281365 0.000000 19 H 2.235759 3.350673 2.255138 0.000000 20 H 1.089562 2.258588 3.352629 2.691878 0.000000 21 O 2.502875 1.220548 3.409248 4.537452 2.943261 22 O 3.538454 3.408432 1.220346 2.939563 4.540753 23 O 2.358402 1.409327 1.409876 3.346440 3.351255 21 22 23 21 O 0.000000 22 O 4.440633 0.000000 23 O 2.235728 2.235088 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 -2.418384 0.760400 -0.442975 2 6 0 -1.285699 1.341368 0.313826 3 6 0 -1.293119 -1.365463 0.282178 4 6 0 -2.372625 -0.758501 -0.544508 5 1 0 -3.359711 1.056902 0.101993 6 1 0 -2.479749 1.224273 -1.457713 7 1 0 -3.357637 -1.178633 -0.195846 8 1 0 -2.262008 -1.078352 -1.614991 9 6 0 -0.802905 0.676453 1.436161 10 1 0 -0.270629 1.216543 2.235163 11 6 0 -0.816633 -0.715858 1.422376 12 1 0 -0.315496 -1.284933 2.220428 13 1 0 -1.141433 -2.451277 0.169162 14 1 0 -1.133730 2.427354 0.203811 15 6 0 0.285869 -0.715168 -1.048070 16 6 0 0.261477 0.693281 -1.049696 17 6 0 1.436859 1.150831 -0.259801 18 6 0 1.464178 -1.130282 -0.239659 19 1 0 -0.122890 -1.368603 -1.823978 20 1 0 -0.191900 1.322375 -1.815095 21 8 0 1.899048 2.239342 0.042294 22 8 0 1.952233 -2.200771 0.084528 23 8 0 2.133853 0.022927 0.217937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584639 0.8708502 0.6586561 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6932985263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006373 -0.003556 -0.005517 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.508932740437E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.003602215 0.002589454 0.004950934 2 6 -0.003229683 -0.005724794 -0.002389027 3 6 -0.003164965 -0.000287316 -0.001264555 4 6 0.000042854 -0.000204755 0.001445443 5 1 0.000868846 -0.000163151 0.000528511 6 1 0.003123117 0.000713522 -0.001153091 7 1 -0.000610767 -0.000109031 -0.000054802 8 1 0.000285774 -0.000718420 0.000026474 9 6 -0.002982648 -0.003409378 -0.001510058 10 1 0.000698851 -0.000371715 0.000348507 11 6 0.001895999 0.008302562 0.001902267 12 1 0.000011424 0.000227042 0.000008812 13 1 0.000026080 0.000241367 0.000594112 14 1 -0.000586652 -0.000670646 -0.000488663 15 6 -0.000251789 -0.001261952 0.000723028 16 6 -0.000815709 0.002426422 0.000155491 17 6 0.000179218 0.000546988 -0.000326822 18 6 0.000640622 -0.000766273 -0.001857766 19 1 -0.000879453 -0.000144534 -0.000475565 20 1 0.001600984 -0.001482715 -0.000857865 21 8 -0.000031935 -0.000148955 -0.000347505 22 8 -0.000237409 0.000403806 -0.000063123 23 8 -0.000184973 0.000012473 0.000105263 ------------------------------------------------------------------- Cartesian Forces: Max 0.008302562 RMS 0.001874081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006818441 RMS 0.001068831 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 32 33 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 --- -0.13912 0.00114 0.00246 0.00921 0.01004 Eigenvalues --- 0.01131 0.01256 0.01592 0.01741 0.02254 Eigenvalues --- 0.02288 0.02567 0.02924 0.03366 0.03641 Eigenvalues --- 0.03879 0.03974 0.04277 0.04447 0.04557 Eigenvalues --- 0.04670 0.05085 0.05477 0.05894 0.06053 Eigenvalues --- 0.06261 0.06613 0.07435 0.08396 0.08720 Eigenvalues --- 0.09229 0.09729 0.10747 0.12368 0.12940 Eigenvalues --- 0.13170 0.16660 0.16765 0.22587 0.27206 Eigenvalues --- 0.28728 0.29245 0.30418 0.31606 0.31787 Eigenvalues --- 0.32003 0.32212 0.32543 0.33455 0.34143 Eigenvalues --- 0.35076 0.36711 0.37805 0.39516 0.40416 Eigenvalues --- 0.42508 0.45571 0.48035 0.50035 0.62125 Eigenvalues --- 0.72367 1.19060 1.20266 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.36045 0.31952 0.27384 0.26834 0.24699 R16 D72 A47 D60 D73 1 0.21269 -0.19736 0.19446 -0.18576 -0.18070 RFO step: Lambda0=1.255955930D-04 Lambda=-1.15592430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03114849 RMS(Int)= 0.00071832 Iteration 2 RMS(Cart)= 0.00088909 RMS(Int)= 0.00025093 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00025093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79861 0.00610 0.00000 0.02147 0.02111 2.81972 R2 2.87801 0.00044 0.00000 -0.00046 -0.00056 2.87745 R3 2.13045 0.00047 0.00000 -0.00143 -0.00143 2.12902 R4 2.11163 0.00247 0.00000 0.00957 0.00973 2.12136 R5 2.62858 0.00312 0.00000 0.00460 0.00461 2.63319 R6 2.08262 0.00070 0.00000 0.00017 0.00017 2.08278 R7 4.52314 0.00158 0.00000 0.00741 0.00737 4.53052 R8 2.81382 0.00245 0.00000 0.00519 0.00514 2.81896 R9 2.63824 -0.00241 0.00000 -0.00707 -0.00691 2.63133 R10 2.08279 0.00019 0.00000 0.00068 0.00068 2.08347 R11 4.55316 0.00086 0.00000 -0.01038 -0.01043 4.54273 R12 2.12821 -0.00010 0.00000 -0.00067 -0.00067 2.12754 R13 2.12161 -0.00006 0.00000 -0.00014 -0.00014 2.12147 R14 4.37976 0.00122 0.00000 -0.03958 -0.03935 4.34041 R15 2.08163 -0.00044 0.00000 -0.00222 -0.00222 2.07942 R16 2.63134 0.00682 0.00000 0.01190 0.01207 2.64341 R17 2.08030 0.00009 0.00000 -0.00037 -0.00037 2.07993 R18 2.66198 -0.00109 0.00000 0.00046 0.00048 2.66246 R19 2.81198 0.00057 0.00000 0.00189 0.00188 2.81387 R20 2.06672 -0.00032 0.00000 -0.00057 -0.00065 2.06608 R21 2.81233 0.00035 0.00000 0.00248 0.00254 2.81487 R22 2.05897 0.00196 0.00000 0.00529 0.00529 2.06426 R23 2.30650 0.00026 0.00000 0.00018 0.00018 2.30668 R24 2.66324 -0.00016 0.00000 -0.00120 -0.00124 2.66200 R25 2.30612 0.00047 0.00000 0.00043 0.00043 2.30655 R26 2.66428 -0.00030 0.00000 -0.00192 -0.00200 2.66228 A1 1.98486 -0.00097 0.00000 -0.00466 -0.00520 1.97966 A2 1.86336 0.00078 0.00000 0.00713 0.00748 1.87084 A3 1.92113 -0.00034 0.00000 0.00779 0.00728 1.92841 A4 1.89611 0.00004 0.00000 0.00496 0.00502 1.90114 A5 1.93384 0.00064 0.00000 -0.01233 -0.01169 1.92216 A6 1.85869 -0.00008 0.00000 -0.00199 -0.00207 1.85663 A7 2.08319 -0.00055 0.00000 0.00263 0.00276 2.08595 A8 2.02753 0.00041 0.00000 0.00531 0.00517 2.03270 A9 1.46246 -0.00075 0.00000 0.00134 0.00081 1.46327 A10 2.09870 0.00025 0.00000 -0.00313 -0.00316 2.09554 A11 2.15946 0.00046 0.00000 -0.00225 -0.00213 2.15733 A12 1.42631 0.00018 0.00000 -0.00893 -0.00868 1.41763 A13 2.10737 0.00045 0.00000 -0.01017 -0.01031 2.09706 A14 2.03133 -0.00016 0.00000 -0.00334 -0.00339 2.02794 A15 1.43774 -0.00003 0.00000 0.00556 0.00515 1.44289 A16 2.08883 -0.00035 0.00000 0.00361 0.00339 2.09222 A17 2.15166 -0.00034 0.00000 0.00689 0.00717 2.15884 A18 1.41237 0.00049 0.00000 0.01425 0.01432 1.42669 A19 1.97285 0.00165 0.00000 0.01081 0.01007 1.98292 A20 1.90195 -0.00012 0.00000 0.00201 0.00227 1.90423 A21 1.92907 -0.00128 0.00000 -0.01193 -0.01172 1.91735 A22 1.88614 -0.00067 0.00000 -0.00853 -0.00818 1.87796 A23 1.91963 -0.00011 0.00000 -0.00012 0.00000 1.91963 A24 1.84948 0.00046 0.00000 0.00770 0.00758 1.85706 A25 1.67437 -0.00006 0.00000 0.02774 0.02686 1.70123 A26 2.11600 -0.00028 0.00000 -0.00713 -0.00697 2.10903 A27 2.05620 -0.00072 0.00000 0.00517 0.00484 2.06104 A28 2.09693 0.00103 0.00000 0.00325 0.00342 2.10035 A29 2.06770 0.00008 0.00000 -0.00314 -0.00330 2.06440 A30 2.10238 -0.00028 0.00000 0.00421 0.00426 2.10664 A31 2.10044 0.00015 0.00000 -0.00123 -0.00111 2.09933 A32 1.86844 0.00006 0.00000 -0.00086 -0.00085 1.86758 A33 2.20197 -0.00027 0.00000 -0.00371 -0.00374 2.19823 A34 2.11147 -0.00004 0.00000 -0.00841 -0.00884 2.10263 A35 1.86828 -0.00007 0.00000 -0.00138 -0.00154 1.86674 A36 2.19606 0.00103 0.00000 0.00732 0.00706 2.20312 A37 2.12231 -0.00108 0.00000 -0.02120 -0.02136 2.10095 A38 2.35270 0.00002 0.00000 -0.00089 -0.00095 2.35175 A39 1.90124 0.00023 0.00000 0.00183 0.00191 1.90315 A40 2.02925 -0.00025 0.00000 -0.00096 -0.00102 2.02823 A41 2.35423 -0.00004 0.00000 -0.00214 -0.00214 2.35210 A42 1.90103 0.00009 0.00000 0.00198 0.00197 1.90300 A43 2.02787 -0.00004 0.00000 0.00018 0.00018 2.02805 A44 1.11585 0.00249 0.00000 0.00232 0.00232 1.11818 A45 0.94232 0.00137 0.00000 0.01260 0.01238 0.95470 A46 1.12621 0.00107 0.00000 -0.00549 -0.00533 1.12088 A47 1.85250 0.00184 0.00000 -0.02044 -0.02130 1.83120 A48 1.88566 -0.00030 0.00000 -0.00135 -0.00142 1.88424 D1 -0.65945 0.00036 0.00000 0.04827 0.04822 -0.61123 D2 2.88394 0.00002 0.00000 0.03655 0.03635 2.92029 D3 1.52965 0.00029 0.00000 0.04715 0.04695 1.57659 D4 1.43146 0.00036 0.00000 0.05650 0.05644 1.48790 D5 -1.30834 0.00002 0.00000 0.04478 0.04457 -1.26377 D6 -2.66263 0.00029 0.00000 0.05537 0.05516 -2.60747 D7 -2.84110 0.00052 0.00000 0.06198 0.06187 -2.77924 D8 0.70228 0.00017 0.00000 0.05025 0.05000 0.75228 D9 -0.65201 0.00045 0.00000 0.06085 0.06060 -0.59141 D10 0.12681 0.00016 0.00000 -0.06564 -0.06571 0.06110 D11 2.22418 0.00029 0.00000 -0.06805 -0.06796 2.15623 D12 -2.03333 0.00006 0.00000 -0.06433 -0.06412 -2.09745 D13 -1.94545 -0.00025 0.00000 -0.07510 -0.07532 -2.02076 D14 0.15193 -0.00011 0.00000 -0.07752 -0.07756 0.07437 D15 2.17760 -0.00034 0.00000 -0.07379 -0.07372 2.10388 D16 2.30165 -0.00053 0.00000 -0.06863 -0.06916 2.23250 D17 -1.88416 -0.00040 0.00000 -0.07105 -0.07140 -1.95556 D18 0.14151 -0.00063 0.00000 -0.06733 -0.06756 0.07395 D19 0.67684 -0.00049 0.00000 -0.05304 -0.05375 0.62309 D20 -1.53375 0.00056 0.00000 -0.04368 -0.04380 -1.57755 D21 2.69041 0.00022 0.00000 -0.04183 -0.04238 2.64803 D22 -2.71467 -0.00027 0.00000 -0.00027 -0.00048 -2.71515 D23 0.60608 -0.00053 0.00000 -0.00880 -0.00918 0.59690 D24 0.00853 0.00011 0.00000 0.01398 0.01382 0.02235 D25 -2.95391 -0.00015 0.00000 0.00544 0.00512 -2.94879 D26 1.76936 0.00090 0.00000 -0.00265 -0.00231 1.76705 D27 -1.19308 0.00064 0.00000 -0.01119 -0.01101 -1.20409 D28 0.34658 -0.00021 0.00000 -0.02823 -0.02849 0.31809 D29 -2.03801 -0.00006 0.00000 0.02078 0.02066 -2.01735 D30 2.46464 -0.00130 0.00000 -0.02465 -0.02510 2.43954 D31 0.08005 -0.00115 0.00000 0.02436 0.02405 0.10410 D32 -1.70685 -0.00075 0.00000 -0.03518 -0.03539 -1.74224 D33 2.19174 -0.00060 0.00000 0.01383 0.01376 2.20551 D34 0.46123 0.00048 0.00000 0.05877 0.05878 0.52001 D35 -1.64516 0.00005 0.00000 0.05528 0.05523 -1.58993 D36 2.62655 -0.00008 0.00000 0.05093 0.05076 2.67731 D37 -3.03369 0.00020 0.00000 0.02931 0.02959 -3.00410 D38 1.14310 -0.00023 0.00000 0.02583 0.02604 1.16914 D39 -0.86837 -0.00035 0.00000 0.02148 0.02157 -0.84680 D40 -1.70947 0.00079 0.00000 0.04957 0.04960 -1.65986 D41 2.46733 0.00036 0.00000 0.04608 0.04606 2.51338 D42 0.45585 0.00024 0.00000 0.04173 0.04159 0.49744 D43 -0.56369 -0.00046 0.00000 -0.02238 -0.02191 -0.58561 D44 2.74763 -0.00012 0.00000 -0.02114 -0.02079 2.72684 D45 2.94273 -0.00022 0.00000 0.00954 0.00983 2.95256 D46 -0.02914 0.00012 0.00000 0.01078 0.01096 -0.01818 D47 1.21437 -0.00040 0.00000 -0.01750 -0.01760 1.19676 D48 -1.75750 -0.00006 0.00000 -0.01626 -0.01648 -1.77398 D49 1.99075 -0.00066 0.00000 0.01549 0.01528 2.00603 D50 -0.13757 -0.00111 0.00000 0.02235 0.02251 -0.11505 D51 -2.22615 -0.00094 0.00000 0.00720 0.00722 -2.21893 D52 -0.46673 -0.00018 0.00000 0.03627 0.03675 -0.42998 D53 0.23485 0.00084 0.00000 0.07289 0.07273 0.30758 D54 0.01598 0.00042 0.00000 -0.00227 -0.00212 0.01386 D55 2.98804 0.00003 0.00000 -0.00296 -0.00270 2.98534 D56 -2.94850 0.00030 0.00000 -0.00960 -0.00966 -2.95816 D57 0.02356 -0.00008 0.00000 -0.01028 -0.01024 0.01332 D58 0.01499 -0.00040 0.00000 -0.01478 -0.01470 0.00029 D59 2.69927 -0.00101 0.00000 -0.05484 -0.05495 2.64432 D60 -2.65551 0.00011 0.00000 0.01553 0.01575 -2.63976 D61 0.02877 -0.00051 0.00000 -0.02452 -0.02450 0.00427 D62 -3.14068 0.00021 0.00000 0.01393 0.01390 -3.12678 D63 -0.01040 0.00040 0.00000 0.01611 0.01603 0.00563 D64 -0.44067 -0.00034 0.00000 -0.01311 -0.01305 -0.45372 D65 2.68961 -0.00015 0.00000 -0.01092 -0.01092 2.67870 D66 -1.92361 0.00125 0.00000 -0.00835 -0.00791 -1.93152 D67 1.74863 0.00181 0.00000 0.02376 0.02410 1.77273 D68 3.12434 -0.00007 0.00000 -0.00106 -0.00091 3.12343 D69 -0.01491 0.00026 0.00000 0.00880 0.00878 -0.00613 D70 0.41655 -0.00014 0.00000 0.02815 0.02788 0.44442 D71 -2.72270 0.00019 0.00000 0.03801 0.03757 -2.68514 D72 1.94351 -0.00016 0.00000 0.00003 -0.00014 1.94337 D73 1.32685 -0.00136 0.00000 -0.03904 -0.03891 1.28794 D74 -1.71664 -0.00051 0.00000 -0.03921 -0.03921 -1.75585 D75 -2.33331 -0.00171 0.00000 -0.07828 -0.07797 -2.41128 D76 0.00835 -0.00001 0.00000 0.00135 0.00130 0.00966 D77 -3.13138 0.00025 0.00000 0.00914 0.00898 -3.12241 D78 0.00100 -0.00024 0.00000 -0.01055 -0.01048 -0.00947 D79 3.13367 -0.00009 0.00000 -0.00885 -0.00881 3.12486 Item Value Threshold Converged? Maximum Force 0.006818 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.152108 0.001800 NO RMS Displacement 0.031271 0.001200 NO Predicted change in Energy=-5.893175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472240 0.606011 0.353506 2 6 0 0.356432 -0.011521 -0.421140 3 6 0 0.167239 2.688705 -0.214670 4 6 0 1.389170 2.124564 0.428671 5 1 0 1.425493 0.185341 1.397605 6 1 0 2.464124 0.293791 -0.069413 7 1 0 1.381452 2.440125 1.509361 8 1 0 2.308185 2.579789 -0.027932 9 6 0 -0.914874 0.556134 -0.364791 10 1 0 -1.811849 -0.047844 -0.568465 11 6 0 -1.010652 1.946929 -0.249675 12 1 0 -1.986431 2.446230 -0.349607 13 1 0 0.127592 3.786821 -0.304829 14 1 0 0.475628 -1.073020 -0.692746 15 6 0 0.815099 2.234755 -2.227018 16 6 0 0.922410 0.833433 -2.326105 17 6 0 -0.220883 0.368061 -3.159844 18 6 0 -0.393958 2.634563 -2.998741 19 1 0 1.644877 2.934288 -2.094843 20 1 0 1.846002 0.251878 -2.281127 21 8 0 -0.599731 -0.717558 -3.569562 22 8 0 -0.938549 3.696736 -3.253709 23 8 0 -0.995850 1.481378 -3.539715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492130 0.000000 3 C 2.522591 2.714708 0.000000 4 C 1.522680 2.520236 1.491729 0.000000 5 H 1.126628 2.118840 3.232563 2.168119 0.000000 6 H 1.122576 2.158540 3.321504 2.180676 1.800738 7 H 2.169842 3.284520 2.123297 1.125846 2.257981 8 H 2.177176 3.267849 2.151832 1.122633 2.923128 9 C 2.493342 1.393422 2.396114 2.897960 2.953108 10 H 3.473154 2.173583 3.395682 3.995017 3.794758 11 C 2.885592 2.394545 1.392438 2.500170 3.428050 12 H 3.980350 3.396272 2.171474 3.479061 4.450348 13 H 3.515542 3.807007 1.102525 2.211945 4.189688 14 H 2.215181 1.102160 3.804501 3.509513 2.618260 15 C 3.121498 2.918446 2.162252 2.719261 4.208393 16 C 2.744878 2.159437 2.910408 3.077934 3.813022 17 C 3.907291 2.824513 3.769625 4.307553 4.849153 18 C 4.339963 3.769465 2.840585 3.897024 5.351350 19 H 3.383059 3.624798 2.403908 2.662548 4.449947 20 H 2.684474 2.397446 3.609239 3.325455 3.703285 21 O 4.629835 3.365308 4.842124 5.293322 5.439624 22 O 5.326959 4.842684 3.387426 4.631406 6.289142 23 O 4.692005 3.712536 3.723753 4.674409 5.649756 6 7 8 9 10 6 H 0.000000 7 H 2.876014 0.000000 8 H 2.291686 1.800447 0.000000 9 C 3.402015 3.512120 3.820571 0.000000 10 H 4.318531 4.550222 4.916432 1.100380 0.000000 11 C 3.852198 3.009919 3.385906 1.398834 2.173169 12 H 4.951661 3.846874 4.308717 2.172770 2.509738 13 H 4.209046 2.583998 2.507705 3.395243 4.305298 14 H 2.492154 4.244052 4.140441 2.166839 2.509777 15 C 3.337946 3.784635 2.680360 3.046057 3.855115 16 C 2.785813 4.183656 3.201832 2.701715 3.367806 17 C 4.094575 5.353728 4.593125 2.886056 3.069103 18 C 4.714744 4.849008 4.016252 3.395426 3.887410 19 H 3.427208 3.647448 2.199492 3.898849 4.813719 20 H 2.296848 4.401367 3.272563 3.374515 4.050051 21 O 4.760366 6.300120 5.645495 3.462970 3.305197 22 O 5.770439 5.445027 4.711103 4.267293 4.689890 23 O 5.042299 5.662503 4.945278 3.307987 3.439869 11 12 13 14 15 11 C 0.000000 12 H 1.100651 0.000000 13 H 2.164219 2.503654 0.000000 14 H 3.394913 4.308666 4.887706 0.000000 15 C 2.706676 3.379048 2.564447 3.662049 0.000000 16 C 3.047649 3.868981 3.666033 2.549909 1.408914 17 C 3.403769 3.915786 4.467714 2.940819 2.329801 18 C 2.900089 3.096667 2.976050 4.451962 1.489034 19 H 3.381029 4.058380 2.496621 4.403582 1.093320 20 H 3.893644 4.820113 4.399376 2.481175 2.235507 21 O 4.276681 4.722351 5.610429 3.091734 3.538407 22 O 3.477247 3.331010 3.136984 5.595444 2.503351 23 O 3.322849 3.476921 4.128157 4.098222 2.360146 16 17 18 19 20 16 C 0.000000 17 C 1.489568 0.000000 18 C 2.330093 2.278802 0.000000 19 H 2.233614 3.346761 2.250271 0.000000 20 H 1.092360 2.248924 3.348071 2.696382 0.000000 21 O 2.503732 1.220641 3.406596 4.533105 2.929417 22 O 3.538661 3.406454 1.220573 2.932301 4.535051 23 O 2.360594 1.408669 1.408816 3.342461 3.342429 21 22 23 21 O 0.000000 22 O 4.438530 0.000000 23 O 2.234529 2.234479 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 -2.420598 0.756372 -0.495536 2 6 0 -1.305033 1.351720 0.296631 3 6 0 -1.302815 -1.362985 0.293354 4 6 0 -2.390546 -0.765516 -0.534369 5 1 0 -3.384209 1.090766 -0.017075 6 1 0 -2.425454 1.169475 -1.539327 7 1 0 -3.370189 -1.163391 -0.147685 8 1 0 -2.302255 -1.118183 -1.596506 9 6 0 -0.843442 0.693212 1.434579 10 1 0 -0.337893 1.246388 2.240340 11 6 0 -0.851029 -0.705601 1.434678 12 1 0 -0.361868 -1.263224 2.247828 13 1 0 -1.155657 -2.450908 0.191718 14 1 0 -1.147497 2.436786 0.184501 15 6 0 0.283971 -0.710370 -1.022525 16 6 0 0.271878 0.698487 -1.026172 17 6 0 1.459255 1.145138 -0.245499 18 6 0 1.477853 -1.133581 -0.239735 19 1 0 -0.125585 -1.357789 -1.802564 20 1 0 -0.150211 1.338480 -1.804311 21 8 0 1.934400 2.229756 0.050819 22 8 0 1.969364 -2.208616 0.064432 23 8 0 2.156718 0.012652 0.218581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587464 0.8567176 0.6499992 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5282070380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001916 0.003169 0.001333 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514098837796E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.001012665 -0.000612095 -0.000415240 2 6 0.001054979 0.000524899 -0.000068356 3 6 0.001367130 -0.000113248 -0.000010038 4 6 -0.000242586 0.000411459 -0.000331886 5 1 0.000151340 -0.000171840 -0.000151199 6 1 -0.000769197 0.000296081 -0.000573656 7 1 -0.000137365 -0.000063607 0.000030107 8 1 0.000036599 0.000174395 0.000192014 9 6 -0.000020654 0.002231889 0.000198383 10 1 -0.000042972 -0.000036402 0.000089564 11 6 -0.000617646 -0.002287931 -0.000193907 12 1 0.000012692 -0.000053879 -0.000069371 13 1 0.000182997 -0.000094261 -0.000079896 14 1 -0.000007306 -0.000130318 0.000408274 15 6 0.000438030 0.000033545 0.000207563 16 6 -0.000472719 -0.000272822 0.000166401 17 6 0.000123190 -0.000179733 -0.000093173 18 6 -0.000160545 0.000263850 0.000267095 19 1 -0.000358807 0.000095962 0.000067097 20 1 0.000507224 0.000019588 0.000339677 21 8 0.000002504 -0.000010532 0.000097107 22 8 0.000044569 0.000005806 -0.000019343 23 8 -0.000078791 -0.000030805 -0.000057218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287931 RMS 0.000519350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007332 RMS 0.000244948 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 37 38 39 40 41 42 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 --- -0.14001 0.00052 0.00434 0.00920 0.01034 Eigenvalues --- 0.01149 0.01252 0.01588 0.01717 0.02275 Eigenvalues --- 0.02290 0.02590 0.02935 0.03366 0.03647 Eigenvalues --- 0.03880 0.03979 0.04275 0.04450 0.04576 Eigenvalues --- 0.04670 0.05121 0.05472 0.05894 0.06061 Eigenvalues --- 0.06288 0.06666 0.07434 0.08299 0.08727 Eigenvalues --- 0.09215 0.09719 0.10756 0.12367 0.12951 Eigenvalues --- 0.13235 0.16684 0.16764 0.22471 0.27303 Eigenvalues --- 0.28723 0.29343 0.30427 0.31621 0.31803 Eigenvalues --- 0.32003 0.32213 0.32542 0.33456 0.34223 Eigenvalues --- 0.35087 0.36714 0.37817 0.39499 0.40392 Eigenvalues --- 0.42564 0.45610 0.48085 0.50056 0.62188 Eigenvalues --- 0.72390 1.19060 1.20266 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 -0.35776 -0.32086 -0.27255 -0.26834 -0.24764 R16 D72 A47 D60 D65 1 -0.21144 0.19720 -0.19299 0.18453 -0.17980 RFO step: Lambda0=9.485720427D-06 Lambda=-3.24193027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04021961 RMS(Int)= 0.00148595 Iteration 2 RMS(Cart)= 0.00153404 RMS(Int)= 0.00055923 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00055923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81972 -0.00117 0.00000 -0.00897 -0.00979 2.80992 R2 2.87745 0.00000 0.00000 -0.00002 0.00008 2.87753 R3 2.12902 -0.00008 0.00000 -0.00138 -0.00138 2.12764 R4 2.12136 -0.00040 0.00000 -0.00371 -0.00277 2.11859 R5 2.63319 0.00009 0.00000 0.00005 0.00015 2.63333 R6 2.08278 0.00002 0.00000 0.00036 0.00036 2.08314 R7 4.53052 -0.00017 0.00000 0.01164 0.01152 4.54204 R8 2.81896 -0.00083 0.00000 -0.00832 -0.00808 2.81088 R9 2.63133 0.00074 0.00000 0.00336 0.00376 2.63509 R10 2.08347 -0.00009 0.00000 -0.00081 -0.00081 2.08266 R11 4.54273 -0.00044 0.00000 -0.01272 -0.01298 4.52974 R12 2.12754 0.00001 0.00000 0.00112 0.00112 2.12866 R13 2.12147 0.00002 0.00000 -0.00059 -0.00059 2.12088 R14 4.34041 -0.00056 0.00000 -0.15961 -0.15923 4.18119 R15 2.07942 0.00004 0.00000 0.00105 0.00105 2.08046 R16 2.64341 -0.00201 0.00000 -0.00885 -0.00833 2.63508 R17 2.07993 -0.00003 0.00000 0.00035 0.00035 2.08028 R18 2.66246 0.00015 0.00000 -0.00111 -0.00175 2.66071 R19 2.81387 0.00005 0.00000 0.00009 0.00008 2.81394 R20 2.06608 -0.00010 0.00000 -0.00100 -0.00129 2.06478 R21 2.81487 -0.00006 0.00000 -0.00036 -0.00036 2.81452 R22 2.06426 0.00011 0.00000 0.00475 0.00430 2.06856 R23 2.30668 -0.00002 0.00000 -0.00029 -0.00029 2.30639 R24 2.66200 0.00015 0.00000 0.00097 0.00099 2.66299 R25 2.30655 -0.00001 0.00000 -0.00003 -0.00003 2.30652 R26 2.66228 0.00020 0.00000 0.00107 0.00108 2.66336 A1 1.97966 0.00020 0.00000 0.00847 0.00676 1.98642 A2 1.87084 -0.00010 0.00000 0.00594 0.00684 1.87769 A3 1.92841 0.00000 0.00000 -0.01047 -0.01143 1.91699 A4 1.90114 0.00001 0.00000 0.00435 0.00411 1.90525 A5 1.92216 -0.00016 0.00000 -0.01007 -0.00760 1.91455 A6 1.85663 0.00004 0.00000 0.00218 0.00159 1.85822 A7 2.08595 -0.00008 0.00000 0.00975 0.01000 2.09595 A8 2.03270 -0.00006 0.00000 -0.00626 -0.00663 2.02607 A9 1.46327 0.00012 0.00000 -0.01125 -0.01210 1.45118 A10 2.09554 0.00008 0.00000 -0.00088 -0.00074 2.09480 A11 2.15733 -0.00002 0.00000 -0.00109 -0.00107 2.15626 A12 1.41763 0.00002 0.00000 0.00306 0.00365 1.42129 A13 2.09706 -0.00003 0.00000 -0.00471 -0.00506 2.09200 A14 2.02794 -0.00009 0.00000 0.00043 0.00068 2.02863 A15 1.44289 0.00015 0.00000 0.00709 0.00681 1.44969 A16 2.09222 0.00012 0.00000 0.00311 0.00331 2.09552 A17 2.15884 -0.00001 0.00000 -0.00200 -0.00166 2.15718 A18 1.42669 -0.00015 0.00000 -0.00178 -0.00200 1.42469 A19 1.98292 -0.00032 0.00000 -0.00370 -0.00503 1.97788 A20 1.90423 0.00004 0.00000 -0.00053 -0.00059 1.90363 A21 1.91735 0.00022 0.00000 0.00321 0.00404 1.92139 A22 1.87796 0.00009 0.00000 -0.00368 -0.00303 1.87493 A23 1.91963 0.00006 0.00000 0.00440 0.00455 1.92419 A24 1.85706 -0.00007 0.00000 0.00034 0.00015 1.85721 A25 1.70123 0.00019 0.00000 0.06924 0.06894 1.77017 A26 2.10903 -0.00010 0.00000 -0.00450 -0.00412 2.10491 A27 2.06104 0.00019 0.00000 0.00377 0.00307 2.06410 A28 2.10035 -0.00008 0.00000 0.00083 0.00119 2.10154 A29 2.06440 0.00002 0.00000 -0.00159 -0.00201 2.06239 A30 2.10664 0.00004 0.00000 0.00052 0.00068 2.10733 A31 2.09933 -0.00006 0.00000 0.00103 0.00128 2.10061 A32 1.86758 -0.00001 0.00000 0.00089 0.00102 1.86861 A33 2.19823 0.00011 0.00000 0.00879 0.00842 2.20665 A34 2.10263 -0.00008 0.00000 0.00297 0.00284 2.10546 A35 1.86674 0.00009 0.00000 0.00025 0.00033 1.86707 A36 2.20312 -0.00020 0.00000 0.00073 0.00015 2.20326 A37 2.10095 0.00011 0.00000 0.00184 0.00237 2.10332 A38 2.35175 -0.00003 0.00000 -0.00016 -0.00014 2.35161 A39 1.90315 -0.00006 0.00000 -0.00034 -0.00040 1.90275 A40 2.02823 0.00009 0.00000 0.00053 0.00056 2.02879 A41 2.35210 0.00000 0.00000 0.00030 0.00034 2.35244 A42 1.90300 -0.00006 0.00000 -0.00097 -0.00105 1.90195 A43 2.02805 0.00006 0.00000 0.00066 0.00070 2.02875 A44 1.11818 -0.00036 0.00000 0.01054 0.01053 1.12871 A45 0.95470 -0.00025 0.00000 0.00930 0.00835 0.96306 A46 1.12088 -0.00032 0.00000 0.00017 0.00051 1.12139 A47 1.83120 -0.00044 0.00000 -0.02279 -0.02452 1.80669 A48 1.88424 0.00004 0.00000 0.00016 0.00008 1.88433 D1 -0.61123 0.00000 0.00000 0.08012 0.08049 -0.53074 D2 2.92029 0.00013 0.00000 0.07338 0.07361 2.99390 D3 1.57659 0.00004 0.00000 0.07451 0.07436 1.65096 D4 1.48790 0.00007 0.00000 0.09478 0.09463 1.58253 D5 -1.26377 0.00020 0.00000 0.08804 0.08774 -1.17602 D6 -2.60747 0.00011 0.00000 0.08917 0.08850 -2.51897 D7 -2.77924 0.00006 0.00000 0.09525 0.09436 -2.68488 D8 0.75228 0.00019 0.00000 0.08851 0.08747 0.83976 D9 -0.59141 0.00010 0.00000 0.08964 0.08823 -0.50319 D10 0.06110 -0.00003 0.00000 -0.09971 -0.09972 -0.03863 D11 2.15623 -0.00011 0.00000 -0.10718 -0.10725 2.04898 D12 -2.09745 -0.00005 0.00000 -0.10525 -0.10512 -2.20257 D13 -2.02076 -0.00004 0.00000 -0.11559 -0.11567 -2.13643 D14 0.07437 -0.00012 0.00000 -0.12306 -0.12319 -0.04882 D15 2.10388 -0.00006 0.00000 -0.12113 -0.12107 1.98281 D16 2.23250 -0.00001 0.00000 -0.11505 -0.11566 2.11684 D17 -1.95556 -0.00008 0.00000 -0.12252 -0.12318 -2.07874 D18 0.07395 -0.00003 0.00000 -0.12059 -0.12106 -0.04711 D19 0.62309 -0.00001 0.00000 -0.06198 -0.06378 0.55931 D20 -1.57755 -0.00015 0.00000 -0.05797 -0.05885 -1.63639 D21 2.64803 -0.00011 0.00000 -0.05907 -0.06063 2.58740 D22 -2.71515 0.00009 0.00000 -0.01393 -0.01428 -2.72943 D23 0.59690 0.00006 0.00000 -0.01472 -0.01530 0.58160 D24 0.02235 -0.00007 0.00000 -0.00803 -0.00831 0.01404 D25 -2.94879 -0.00011 0.00000 -0.00882 -0.00934 -2.95812 D26 1.76705 0.00000 0.00000 -0.00523 -0.00455 1.76250 D27 -1.20409 -0.00004 0.00000 -0.00602 -0.00558 -1.20966 D28 0.31809 -0.00001 0.00000 -0.03329 -0.03433 0.28377 D29 -2.01735 0.00000 0.00000 0.02103 0.02069 -1.99666 D30 2.43954 -0.00002 0.00000 -0.02960 -0.03089 2.40865 D31 0.10410 -0.00002 0.00000 0.02472 0.02413 0.12822 D32 -1.74224 0.00008 0.00000 -0.02882 -0.02953 -1.77177 D33 2.20551 0.00009 0.00000 0.02550 0.02548 2.23099 D34 0.52001 -0.00001 0.00000 0.06909 0.06848 0.58849 D35 -1.58993 0.00008 0.00000 0.07467 0.07447 -1.51546 D36 2.67731 0.00009 0.00000 0.07399 0.07360 2.75091 D37 -3.00410 -0.00002 0.00000 0.06660 0.06633 -2.93778 D38 1.16914 0.00008 0.00000 0.07217 0.07232 1.24146 D39 -0.84680 0.00009 0.00000 0.07149 0.07144 -0.77536 D40 -1.65986 -0.00008 0.00000 0.06824 0.06751 -1.59235 D41 2.51338 0.00001 0.00000 0.07382 0.07350 2.58689 D42 0.49744 0.00002 0.00000 0.07314 0.07263 0.57007 D43 -0.58561 -0.00002 0.00000 -0.00319 -0.00278 -0.58838 D44 2.72684 -0.00006 0.00000 -0.00299 -0.00260 2.72424 D45 2.95256 0.00003 0.00000 0.00007 0.00013 2.95269 D46 -0.01818 -0.00001 0.00000 0.00027 0.00031 -0.01787 D47 1.19676 0.00016 0.00000 0.00153 0.00151 1.19827 D48 -1.77398 0.00011 0.00000 0.00173 0.00169 -1.77229 D49 2.00603 0.00009 0.00000 0.01663 0.01627 2.02231 D50 -0.11505 0.00002 0.00000 0.01796 0.01814 -0.09692 D51 -2.21893 -0.00001 0.00000 0.01583 0.01584 -2.20309 D52 -0.42998 0.00010 0.00000 0.04342 0.04437 -0.38562 D53 0.30758 -0.00014 0.00000 0.08533 0.08604 0.39362 D54 0.01386 -0.00008 0.00000 -0.02455 -0.02425 -0.01039 D55 2.98534 -0.00002 0.00000 -0.02480 -0.02449 2.96085 D56 -2.95816 -0.00011 0.00000 -0.02479 -0.02474 -2.98290 D57 0.01332 -0.00006 0.00000 -0.02504 -0.02498 -0.01165 D58 0.00029 0.00008 0.00000 -0.00208 -0.00194 -0.00165 D59 2.64432 0.00012 0.00000 0.00422 0.00463 2.64895 D60 -2.63976 0.00008 0.00000 -0.02803 -0.02795 -2.66771 D61 0.00427 0.00012 0.00000 -0.02173 -0.02138 -0.01711 D62 -3.12678 -0.00001 0.00000 0.00437 0.00440 -3.12238 D63 0.00563 -0.00007 0.00000 0.00267 0.00257 0.00821 D64 -0.45372 0.00006 0.00000 0.03066 0.03056 -0.42316 D65 2.67870 0.00000 0.00000 0.02897 0.02874 2.70743 D66 -1.93152 -0.00020 0.00000 -0.00596 -0.00516 -1.93668 D67 1.77273 -0.00023 0.00000 -0.03488 -0.03421 1.73852 D68 3.12343 0.00001 0.00000 0.00387 0.00382 3.12725 D69 -0.00613 -0.00007 0.00000 0.00084 0.00070 -0.00542 D70 0.44442 0.00008 0.00000 -0.00164 -0.00158 0.44284 D71 -2.68514 0.00000 0.00000 -0.00468 -0.00470 -2.68983 D72 1.94337 0.00001 0.00000 -0.01486 -0.01511 1.92826 D73 1.28794 0.00024 0.00000 -0.05532 -0.05484 1.23311 D74 -1.75585 0.00003 0.00000 -0.00825 -0.00837 -1.76422 D75 -2.41128 0.00026 0.00000 -0.04871 -0.04809 -2.45937 D76 0.00966 0.00003 0.00000 0.00084 0.00091 0.01057 D77 -3.12241 -0.00004 0.00000 -0.00156 -0.00155 -3.12396 D78 -0.00947 0.00002 0.00000 -0.00214 -0.00212 -0.01160 D79 3.12486 -0.00002 0.00000 -0.00348 -0.00356 3.12129 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.198024 0.001800 NO RMS Displacement 0.040082 0.001200 NO Predicted change in Energy=-2.046594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486376 0.622890 0.324385 2 6 0 0.356796 -0.008442 -0.408064 3 6 0 0.165081 2.691103 -0.224676 4 6 0 1.366263 2.135314 0.454135 5 1 0 1.523073 0.165501 1.352537 6 1 0 2.456103 0.362260 -0.174203 7 1 0 1.292980 2.406454 1.544997 8 1 0 2.295672 2.630509 0.066080 9 6 0 -0.914452 0.559917 -0.355727 10 1 0 -1.810237 -0.052395 -0.541995 11 6 0 -1.014057 1.948010 -0.267999 12 1 0 -1.988042 2.445026 -0.395172 13 1 0 0.131343 3.787145 -0.335006 14 1 0 0.473484 -1.077422 -0.650638 15 6 0 0.835267 2.211755 -2.229590 16 6 0 0.917945 0.809992 -2.332781 17 6 0 -0.240431 0.365558 -3.156730 18 6 0 -0.372204 2.635466 -2.991055 19 1 0 1.669124 2.901626 -2.079217 20 1 0 1.833255 0.211018 -2.291922 21 8 0 -0.642653 -0.713013 -3.562302 22 8 0 -0.897818 3.708055 -3.242147 23 8 0 -0.999700 1.493261 -3.527701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486947 0.000000 3 C 2.514914 2.712550 0.000000 4 C 1.522724 2.521528 1.487455 0.000000 5 H 1.125899 2.119003 3.272676 2.170687 0.000000 6 H 1.121111 2.144575 3.267237 2.174001 1.800054 7 H 2.169883 3.243857 2.117763 1.126440 2.260940 8 H 2.179957 3.308793 2.151192 1.122321 2.885852 9 C 2.496095 1.393501 2.392597 2.887804 3.002542 10 H 3.474807 2.171613 3.395490 3.983528 3.840272 11 C 2.891198 2.393024 1.394428 2.494490 3.498643 12 H 3.988674 3.393809 2.173836 3.473989 4.536369 13 H 3.504770 3.802978 1.102097 2.208237 4.230959 14 H 2.206283 1.102351 3.805041 3.512727 2.580544 15 C 3.077535 2.911385 2.167626 2.736818 4.182328 16 C 2.723720 2.165470 2.923951 3.118391 3.789871 17 C 3.894386 2.837555 3.764245 4.330340 4.845973 18 C 4.300805 3.767430 2.818621 3.891240 5.344117 19 H 3.317128 3.603256 2.397037 2.663987 4.391429 20 H 2.671147 2.403542 3.634161 3.385531 3.657918 21 O 4.628579 3.382978 4.835307 5.317939 5.442224 22 O 5.284200 4.839259 3.356944 4.611081 6.286614 23 O 4.666550 3.718512 3.701556 4.676006 5.651908 6 7 8 9 10 6 H 0.000000 7 H 2.913285 0.000000 8 H 2.286575 1.800774 0.000000 9 C 3.381222 3.448942 3.843197 0.000000 10 H 4.302194 4.475648 4.942288 1.100933 0.000000 11 C 3.816466 2.969771 3.395838 1.394424 2.170391 12 H 4.912959 3.811935 4.312465 2.169743 2.508043 13 H 4.142487 2.605785 2.486563 3.392508 4.307510 14 H 2.496088 4.198783 4.193185 2.166615 2.505568 15 C 3.205052 3.807218 2.752859 3.049827 3.869501 16 C 2.688095 4.210285 3.311637 2.707205 3.375442 17 C 4.020793 5.350031 4.684903 2.887507 3.078281 18 C 4.593630 4.837463 4.057543 3.398071 3.910298 19 H 3.270596 3.677173 2.251303 3.889586 4.816144 20 H 2.212589 4.453513 3.409976 3.379419 4.050514 21 O 4.715689 6.289853 5.742651 3.460687 3.304834 22 O 5.644060 5.423145 4.722695 4.271120 4.718507 23 O 4.946483 5.641149 5.006802 3.307540 3.458391 11 12 13 14 15 11 C 0.000000 12 H 1.100838 0.000000 13 H 2.167682 2.509321 0.000000 14 H 3.392998 4.304883 4.886788 0.000000 15 C 2.708762 3.374992 2.562579 3.666423 0.000000 16 C 3.048121 3.856478 3.670597 2.566999 1.407985 17 C 3.383403 3.873568 4.450572 2.978651 2.329196 18 C 2.880903 3.063626 2.938455 4.469707 1.489075 19 H 3.374811 4.052080 2.488209 4.393543 1.092636 20 H 3.901357 4.815678 4.417545 2.490555 2.236697 21 O 4.251049 4.670545 5.591595 3.139481 3.537603 22 O 3.457864 3.299862 3.084947 5.612235 2.503551 23 O 3.291301 3.419856 4.090778 4.129912 2.359752 16 17 18 19 20 16 C 0.000000 17 C 1.489379 0.000000 18 C 2.330271 2.279757 0.000000 19 H 2.236850 3.352473 2.251512 0.000000 20 H 1.094637 2.252098 3.351236 2.703989 0.000000 21 O 2.503345 1.220487 3.407606 4.539766 2.932204 22 O 3.538744 3.407600 1.220559 2.931198 4.537725 23 O 2.360520 1.409192 1.409388 3.347270 3.346181 21 22 23 21 O 0.000000 22 O 4.439983 0.000000 23 O 2.235246 2.235449 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 -2.391035 0.759058 -0.527687 2 6 0 -1.303419 1.364131 0.285941 3 6 0 -1.302437 -1.348328 0.308175 4 6 0 -2.410506 -0.763151 -0.493244 5 1 0 -3.369784 1.150241 -0.131864 6 1 0 -2.313562 1.112026 -1.588960 7 1 0 -3.378774 -1.108508 -0.032752 8 1 0 -2.392488 -1.172619 -1.538048 9 6 0 -0.842307 0.714627 1.429342 10 1 0 -0.347723 1.280080 2.234142 11 6 0 -0.835349 -0.679745 1.439216 12 1 0 -0.325583 -1.227836 2.246422 13 1 0 -1.148569 -2.434857 0.206204 14 1 0 -1.162738 2.451810 0.174853 15 6 0 0.271812 -0.698766 -1.032873 16 6 0 0.285140 0.709156 -1.031917 17 6 0 1.474901 1.132212 -0.242144 18 6 0 1.453821 -1.147444 -0.246180 19 1 0 -0.163070 -1.343035 -1.800758 20 1 0 -0.126080 1.360687 -1.809500 21 8 0 1.965222 2.207322 0.063328 22 8 0 1.925924 -2.232476 0.053135 23 8 0 2.149436 -0.014656 0.222097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578759 0.8601925 0.6522427 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8021686332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002379 -0.000474 0.005017 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514290984865E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.002313597 0.000768531 0.001301114 2 6 -0.002869420 -0.000870596 -0.000314468 3 6 -0.003294391 0.000587771 -0.000255776 4 6 0.000761852 -0.000806481 0.000825999 5 1 -0.000059361 0.000110370 0.000245623 6 1 0.001342882 -0.000500192 -0.000081675 7 1 0.000095244 0.000042165 0.000001364 8 1 0.000012544 -0.000180461 -0.000168882 9 6 0.000698781 -0.004235486 -0.000399299 10 1 0.000036993 0.000096385 -0.000059244 11 6 0.001239709 0.004445876 0.000174217 12 1 0.000126091 0.000090349 0.000143274 13 1 -0.000345014 0.000210166 -0.000115699 14 1 -0.000217259 -0.000037666 -0.000360345 15 6 -0.000150080 -0.000322923 -0.000153338 16 6 0.000923283 0.000491991 -0.000360320 17 6 -0.000044800 0.000216802 0.000108957 18 6 0.000194084 -0.000527178 -0.000269246 19 1 0.000234075 -0.000209576 -0.000268640 20 1 -0.001112794 0.000620792 0.000067123 21 8 -0.000054518 -0.000019307 -0.000106003 22 8 -0.000057799 -0.000017017 0.000028272 23 8 0.000226301 0.000045685 0.000016990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445876 RMS 0.001050474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773827 RMS 0.000499681 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 26 27 34 35 37 38 39 40 41 42 43 44 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 --- -0.14103 0.00089 0.00389 0.00877 0.01068 Eigenvalues --- 0.01191 0.01333 0.01588 0.01617 0.02244 Eigenvalues --- 0.02305 0.02489 0.02985 0.03365 0.03634 Eigenvalues --- 0.03888 0.03983 0.04250 0.04436 0.04581 Eigenvalues --- 0.04658 0.05059 0.05447 0.05876 0.06058 Eigenvalues --- 0.06312 0.06755 0.07444 0.08333 0.08770 Eigenvalues --- 0.09232 0.09701 0.11057 0.12335 0.12721 Eigenvalues --- 0.13479 0.16600 0.16755 0.22516 0.27395 Eigenvalues --- 0.28737 0.29406 0.30540 0.31659 0.31841 Eigenvalues --- 0.32006 0.32216 0.32540 0.33460 0.34412 Eigenvalues --- 0.35152 0.36772 0.37850 0.39552 0.40386 Eigenvalues --- 0.42625 0.45706 0.48179 0.50111 0.62359 Eigenvalues --- 0.72484 1.19060 1.20268 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.35424 0.32245 0.27378 0.26768 0.24819 R16 D72 D60 A47 D65 1 0.20929 -0.19854 -0.18682 0.18504 0.18280 RFO step: Lambda0=3.115625058D-05 Lambda=-1.77186409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01282979 RMS(Int)= 0.00014647 Iteration 2 RMS(Cart)= 0.00015460 RMS(Int)= 0.00005969 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80992 0.00252 0.00000 0.00837 0.00828 2.81820 R2 2.87753 0.00042 0.00000 0.00068 0.00068 2.87821 R3 2.12764 0.00018 0.00000 0.00032 0.00032 2.12796 R4 2.11859 0.00090 0.00000 0.00270 0.00281 2.12141 R5 2.63333 -0.00067 0.00000 -0.00113 -0.00112 2.63222 R6 2.08314 0.00009 0.00000 0.00013 0.00013 2.08327 R7 4.54204 0.00033 0.00000 -0.01309 -0.01311 4.52892 R8 2.81088 0.00221 0.00000 0.00639 0.00640 2.81728 R9 2.63509 -0.00172 0.00000 -0.00285 -0.00280 2.63229 R10 2.08266 0.00023 0.00000 0.00042 0.00042 2.08308 R11 4.52974 0.00067 0.00000 0.00419 0.00415 4.53389 R12 2.12866 0.00001 0.00000 -0.00057 -0.00057 2.12809 R13 2.12088 -0.00001 0.00000 0.00005 0.00005 2.12093 R14 4.18119 0.00044 0.00000 0.03718 0.03724 4.21842 R15 2.08046 -0.00007 0.00000 -0.00058 -0.00058 2.07989 R16 2.63508 0.00377 0.00000 0.00545 0.00551 2.64059 R17 2.08028 -0.00009 0.00000 -0.00052 -0.00052 2.07976 R18 2.66071 -0.00046 0.00000 0.00102 0.00096 2.66166 R19 2.81394 -0.00012 0.00000 -0.00001 0.00000 2.81394 R20 2.06478 -0.00008 0.00000 0.00031 0.00028 2.06506 R21 2.81452 0.00000 0.00000 0.00000 0.00001 2.81452 R22 2.06856 -0.00073 0.00000 -0.00388 -0.00393 2.06464 R23 2.30639 0.00007 0.00000 0.00014 0.00014 2.30653 R24 2.66299 -0.00033 0.00000 -0.00057 -0.00057 2.66241 R25 2.30652 0.00000 0.00000 0.00004 0.00004 2.30657 R26 2.66336 -0.00033 0.00000 -0.00066 -0.00067 2.66269 A1 1.98642 -0.00054 0.00000 -0.00442 -0.00457 1.98185 A2 1.87769 0.00018 0.00000 -0.00231 -0.00222 1.87547 A3 1.91699 0.00002 0.00000 0.00497 0.00486 1.92185 A4 1.90525 0.00010 0.00000 -0.00106 -0.00112 1.90413 A5 1.91455 0.00031 0.00000 0.00333 0.00359 1.91814 A6 1.85822 -0.00005 0.00000 -0.00044 -0.00048 1.85774 A7 2.09595 0.00028 0.00000 -0.00253 -0.00249 2.09345 A8 2.02607 0.00004 0.00000 0.00268 0.00263 2.02870 A9 1.45118 -0.00042 0.00000 0.00057 0.00048 1.45165 A10 2.09480 -0.00024 0.00000 -0.00146 -0.00144 2.09336 A11 2.15626 0.00001 0.00000 0.00235 0.00235 2.15862 A12 1.42129 0.00021 0.00000 0.00153 0.00159 1.42288 A13 2.09200 0.00001 0.00000 -0.00031 -0.00032 2.09167 A14 2.02863 0.00032 0.00000 0.00181 0.00182 2.03044 A15 1.44969 -0.00034 0.00000 -0.00338 -0.00342 1.44627 A16 2.09552 -0.00028 0.00000 -0.00160 -0.00158 2.09394 A17 2.15718 0.00002 0.00000 0.00299 0.00303 2.16020 A18 1.42469 0.00030 0.00000 0.00130 0.00128 1.42597 A19 1.97788 0.00051 0.00000 0.00426 0.00416 1.98204 A20 1.90363 -0.00006 0.00000 -0.00020 -0.00023 1.90340 A21 1.92139 -0.00034 0.00000 -0.00230 -0.00221 1.91918 A22 1.87493 -0.00009 0.00000 0.00010 0.00016 1.87509 A23 1.92419 -0.00015 0.00000 -0.00271 -0.00270 1.92148 A24 1.85721 0.00011 0.00000 0.00074 0.00072 1.85793 A25 1.77017 -0.00034 0.00000 -0.02394 -0.02395 1.74623 A26 2.10491 0.00019 0.00000 0.00213 0.00217 2.10708 A27 2.06410 -0.00023 0.00000 -0.00050 -0.00058 2.06353 A28 2.10154 0.00003 0.00000 -0.00166 -0.00162 2.09992 A29 2.06239 0.00006 0.00000 0.00104 0.00099 2.06339 A30 2.10733 -0.00018 0.00000 -0.00016 -0.00014 2.10718 A31 2.10061 0.00011 0.00000 -0.00065 -0.00063 2.09998 A32 1.86861 -0.00009 0.00000 -0.00097 -0.00096 1.86764 A33 2.20665 -0.00002 0.00000 -0.00456 -0.00460 2.20206 A34 2.10546 0.00007 0.00000 -0.00096 -0.00104 2.10443 A35 1.86707 0.00002 0.00000 0.00023 0.00024 1.86731 A36 2.20326 0.00041 0.00000 -0.00026 -0.00030 2.20296 A37 2.10332 -0.00043 0.00000 -0.00119 -0.00115 2.10217 A38 2.35161 0.00008 0.00000 0.00031 0.00031 2.35192 A39 1.90275 0.00003 0.00000 -0.00002 -0.00002 1.90274 A40 2.02879 -0.00011 0.00000 -0.00031 -0.00031 2.02849 A41 2.35244 -0.00004 0.00000 -0.00032 -0.00032 2.35212 A42 1.90195 0.00015 0.00000 0.00076 0.00076 1.90271 A43 2.02875 -0.00012 0.00000 -0.00044 -0.00044 2.02832 A44 1.12871 0.00065 0.00000 -0.00612 -0.00611 1.12260 A45 0.96306 0.00067 0.00000 0.00223 0.00212 0.96518 A46 1.12139 0.00056 0.00000 0.00201 0.00205 1.12343 A47 1.80669 0.00099 0.00000 0.01455 0.01440 1.82109 A48 1.88433 -0.00011 0.00000 0.00001 0.00000 1.88433 D1 -0.53074 0.00011 0.00000 -0.02494 -0.02488 -0.55562 D2 2.99390 -0.00007 0.00000 -0.02105 -0.02100 2.97290 D3 1.65096 -0.00007 0.00000 -0.02246 -0.02245 1.62851 D4 1.58253 0.00002 0.00000 -0.03072 -0.03073 1.55179 D5 -1.17602 -0.00016 0.00000 -0.02683 -0.02686 -1.20288 D6 -2.51897 -0.00016 0.00000 -0.02824 -0.02830 -2.54727 D7 -2.68488 0.00007 0.00000 -0.02991 -0.02999 -2.71487 D8 0.83976 -0.00010 0.00000 -0.02602 -0.02612 0.81364 D9 -0.50319 -0.00011 0.00000 -0.02743 -0.02756 -0.53074 D10 -0.03863 -0.00007 0.00000 0.02907 0.02907 -0.00956 D11 2.04898 0.00011 0.00000 0.03180 0.03179 2.08077 D12 -2.20257 0.00002 0.00000 0.03127 0.03127 -2.17130 D13 -2.13643 -0.00001 0.00000 0.03568 0.03568 -2.10076 D14 -0.04882 0.00017 0.00000 0.03841 0.03840 -0.01043 D15 1.98281 0.00007 0.00000 0.03788 0.03788 2.02069 D16 2.11684 -0.00019 0.00000 0.03494 0.03487 2.15171 D17 -2.07874 -0.00001 0.00000 0.03766 0.03759 -2.04115 D18 -0.04711 -0.00010 0.00000 0.03713 0.03708 -0.01003 D19 0.55931 0.00002 0.00000 0.02084 0.02065 0.57996 D20 -1.63639 0.00048 0.00000 0.02065 0.02052 -1.61588 D21 2.58740 0.00022 0.00000 0.02040 0.02023 2.60763 D22 -2.72943 -0.00016 0.00000 0.00578 0.00574 -2.72368 D23 0.58160 -0.00006 0.00000 0.00613 0.00608 0.58768 D24 0.01404 0.00009 0.00000 0.00262 0.00260 0.01664 D25 -2.95812 0.00019 0.00000 0.00297 0.00293 -2.95519 D26 1.76250 0.00020 0.00000 0.00528 0.00535 1.76785 D27 -1.20966 0.00030 0.00000 0.00563 0.00569 -1.20398 D28 0.28377 0.00001 0.00000 0.01134 0.01123 0.29499 D29 -1.99666 -0.00013 0.00000 -0.00844 -0.00849 -2.00514 D30 2.40865 0.00006 0.00000 0.00926 0.00913 2.41778 D31 0.12822 -0.00008 0.00000 -0.01052 -0.01058 0.11764 D32 -1.77177 -0.00009 0.00000 0.00903 0.00896 -1.76281 D33 2.23099 -0.00023 0.00000 -0.01075 -0.01075 2.22024 D34 0.58849 0.00004 0.00000 -0.01872 -0.01880 0.56969 D35 -1.51546 -0.00014 0.00000 -0.02117 -0.02120 -1.53666 D36 2.75091 -0.00014 0.00000 -0.02069 -0.02074 2.73017 D37 -2.93778 0.00013 0.00000 -0.01934 -0.01938 -2.95716 D38 1.24146 -0.00005 0.00000 -0.02179 -0.02178 1.21968 D39 -0.77536 -0.00005 0.00000 -0.02131 -0.02132 -0.79668 D40 -1.59235 0.00022 0.00000 -0.02009 -0.02019 -1.61254 D41 2.58689 0.00004 0.00000 -0.02254 -0.02259 2.56429 D42 0.57007 0.00004 0.00000 -0.02206 -0.02213 0.54794 D43 -0.58838 0.00008 0.00000 -0.00063 -0.00060 -0.58898 D44 2.72424 0.00017 0.00000 -0.00206 -0.00202 2.72222 D45 2.95269 -0.00015 0.00000 -0.00075 -0.00076 2.95193 D46 -0.01787 -0.00006 0.00000 -0.00218 -0.00218 -0.02005 D47 1.19827 -0.00036 0.00000 -0.00344 -0.00346 1.19481 D48 -1.77229 -0.00027 0.00000 -0.00487 -0.00488 -1.77717 D49 2.02231 -0.00037 0.00000 -0.00512 -0.00513 2.01717 D50 -0.09692 -0.00015 0.00000 -0.00315 -0.00311 -0.10003 D51 -2.20309 -0.00002 0.00000 -0.00275 -0.00274 -2.20583 D52 -0.38562 -0.00016 0.00000 -0.01454 -0.01443 -0.40005 D53 0.39362 0.00022 0.00000 -0.02691 -0.02684 0.36678 D54 -0.01039 0.00011 0.00000 0.00792 0.00794 -0.00245 D55 2.96085 -0.00001 0.00000 0.00939 0.00940 2.97025 D56 -2.98290 0.00020 0.00000 0.00788 0.00790 -2.97500 D57 -0.01165 0.00008 0.00000 0.00935 0.00936 -0.00229 D58 -0.00165 -0.00008 0.00000 0.00069 0.00071 -0.00094 D59 2.64895 -0.00025 0.00000 -0.00215 -0.00211 2.64684 D60 -2.66771 -0.00001 0.00000 0.01476 0.01478 -2.65293 D61 -0.01711 -0.00018 0.00000 0.01192 0.01196 -0.00515 D62 -3.12238 0.00002 0.00000 -0.00185 -0.00185 -3.12423 D63 0.00821 0.00004 0.00000 -0.00143 -0.00145 0.00676 D64 -0.42316 -0.00008 0.00000 -0.01612 -0.01614 -0.43930 D65 2.70743 -0.00005 0.00000 -0.01570 -0.01574 2.69170 D66 -1.93668 0.00018 0.00000 -0.00022 -0.00013 -1.93682 D67 1.73852 0.00030 0.00000 0.01576 0.01583 1.75435 D68 3.12725 0.00001 0.00000 -0.00092 -0.00092 3.12632 D69 -0.00542 0.00010 0.00000 0.00027 0.00025 -0.00518 D70 0.44284 -0.00011 0.00000 0.00144 0.00145 0.44429 D71 -2.68983 -0.00002 0.00000 0.00263 0.00262 -2.68721 D72 1.92826 0.00013 0.00000 0.00458 0.00455 1.93281 D73 1.23311 -0.00035 0.00000 0.01454 0.01464 1.24775 D74 -1.76422 0.00010 0.00000 0.00179 0.00177 -1.76245 D75 -2.45937 -0.00038 0.00000 0.01175 0.01186 -2.44751 D76 0.01057 -0.00007 0.00000 -0.00117 -0.00116 0.00941 D77 -3.12396 -0.00001 0.00000 -0.00023 -0.00023 -3.12419 D78 -0.01160 0.00002 0.00000 0.00159 0.00160 -0.01000 D79 3.12129 0.00004 0.00000 0.00192 0.00191 3.12320 Item Value Threshold Converged? Maximum Force 0.003774 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.058453 0.001800 NO RMS Displacement 0.012855 0.001200 NO Predicted change in Energy=-7.562189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484704 0.616414 0.332743 2 6 0 0.355149 -0.010239 -0.412561 3 6 0 0.164027 2.691326 -0.222554 4 6 0 1.373457 2.131245 0.445427 5 1 0 1.496338 0.169920 1.366443 6 1 0 2.462589 0.339475 -0.143990 7 1 0 1.320252 2.416081 1.533648 8 1 0 2.299372 2.614996 0.035148 9 6 0 -0.915322 0.558024 -0.356191 10 1 0 -1.812547 -0.050677 -0.545537 11 6 0 -1.013771 1.948566 -0.259942 12 1 0 -1.988854 2.445798 -0.374883 13 1 0 0.127082 3.788011 -0.327564 14 1 0 0.469915 -1.077345 -0.664433 15 6 0 0.827418 2.220063 -2.226555 16 6 0 0.917963 0.818152 -2.328022 17 6 0 -0.232564 0.366782 -3.159173 18 6 0 -0.377975 2.635494 -2.995830 19 1 0 1.661504 2.911570 -2.084106 20 1 0 1.834713 0.225497 -2.283128 21 8 0 -0.626244 -0.714105 -3.567182 22 8 0 -0.909075 3.704656 -3.250085 23 8 0 -0.994965 1.489888 -3.536463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491330 0.000000 3 C 2.521468 2.714974 0.000000 4 C 1.523084 2.521714 1.490842 0.000000 5 H 1.126067 2.121232 3.264575 2.170291 0.000000 6 H 1.122600 2.153075 3.289493 2.178087 1.801055 7 H 2.169797 3.256712 2.120580 1.126138 2.259248 8 H 2.178664 3.297317 2.152193 1.122347 2.897517 9 C 2.497631 1.392910 2.394541 2.890696 2.989013 10 H 3.476816 2.172148 3.395548 3.986654 3.827930 11 C 2.892798 2.394609 1.392946 2.495952 3.479851 12 H 3.989108 3.395274 2.172184 3.475196 4.512028 13 H 3.512573 3.806040 1.102320 2.212654 4.223162 14 H 2.212007 1.102419 3.806797 3.513293 2.594932 15 C 3.090909 2.913393 2.162914 2.728651 4.190486 16 C 2.727923 2.161477 2.917225 3.102210 3.795233 17 C 3.899333 2.833978 3.766234 4.322704 4.848614 18 C 4.315744 3.769701 2.826295 3.894102 5.349909 19 H 3.337687 3.610760 2.399234 2.662783 4.410239 20 H 2.667978 2.396602 3.621805 3.360007 3.665646 21 O 4.629881 3.377898 4.838185 5.309977 5.443116 22 O 5.301328 4.842546 3.368135 4.619782 6.292274 23 O 4.677870 3.719133 3.710621 4.677201 5.655740 6 7 8 9 10 6 H 0.000000 7 H 2.903739 0.000000 8 H 2.288390 1.801040 0.000000 9 C 3.391618 3.467226 3.836474 0.000000 10 H 4.311641 4.496924 4.934661 1.100628 0.000000 11 C 3.832454 2.980469 3.392362 1.397341 2.171769 12 H 4.930036 3.820151 4.311106 2.171753 2.508504 13 H 4.169016 2.601913 2.495269 3.394147 4.306413 14 H 2.499798 4.214102 4.179678 2.165255 2.505557 15 C 3.247687 3.797424 2.727255 3.049225 3.866717 16 C 2.717535 4.198537 3.274372 2.704944 3.374582 17 C 4.044245 5.351021 4.654981 2.891270 3.082485 18 C 4.633950 4.842342 4.044184 3.401810 3.908638 19 H 3.319858 3.667438 2.232950 3.894214 4.817794 20 H 2.232293 4.430700 3.361550 3.374367 4.049444 21 O 4.729605 6.293280 5.711298 3.465882 3.313275 22 O 5.686861 5.432718 4.719560 4.275039 4.715228 23 O 4.978654 5.650140 4.987477 3.314942 3.462285 11 12 13 14 15 11 C 0.000000 12 H 1.100562 0.000000 13 H 2.165566 2.506184 0.000000 14 H 3.394271 4.306033 4.889039 0.000000 15 C 2.707629 3.378022 2.560293 3.666187 0.000000 16 C 3.047358 3.861809 3.667068 2.561481 1.408492 17 C 3.393798 3.893473 4.455576 2.966936 2.329804 18 C 2.891572 3.082252 2.950088 4.465366 1.489073 19 H 3.378172 4.057524 2.491594 4.398499 1.092783 20 H 3.895652 4.815682 4.408144 2.486009 2.235204 21 O 4.263546 4.693875 5.597470 3.124013 3.538327 22 O 3.469261 3.319252 3.101887 5.608453 2.503406 23 O 3.308523 3.449226 4.103339 4.121300 2.360104 16 17 18 19 20 16 C 0.000000 17 C 1.489382 0.000000 18 C 2.329840 2.279227 0.000000 19 H 2.234893 3.349508 2.250985 0.000000 20 H 1.092559 2.249677 3.348434 2.698999 0.000000 21 O 2.503579 1.220563 3.407036 4.536389 2.930521 22 O 3.538386 3.406954 1.220583 2.931957 4.535187 23 O 2.360265 1.408889 1.409033 3.344750 3.343143 21 22 23 21 O 0.000000 22 O 4.439144 0.000000 23 O 2.234834 2.234858 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 -2.401400 0.757326 -0.522182 2 6 0 -1.305297 1.359574 0.290172 3 6 0 -1.300324 -1.355361 0.303641 4 6 0 -2.402714 -0.765696 -0.508542 5 1 0 -3.377304 1.130392 -0.102110 6 1 0 -2.347577 1.129958 -1.579764 7 1 0 -3.375093 -1.128648 -0.071584 8 1 0 -2.360150 -1.158304 -1.559118 9 6 0 -0.847504 0.707234 1.432571 10 1 0 -0.352766 1.267940 2.240176 11 6 0 -0.843484 -0.690087 1.438985 12 1 0 -0.343740 -1.240527 2.250471 13 1 0 -1.145837 -2.442115 0.202597 14 1 0 -1.159178 2.446861 0.181617 15 6 0 0.275591 -0.703180 -1.026528 16 6 0 0.278967 0.705308 -1.026652 17 6 0 1.469264 1.137699 -0.242758 18 6 0 1.464165 -1.141522 -0.243914 19 1 0 -0.148381 -1.347152 -1.800945 20 1 0 -0.137551 1.351825 -1.802675 21 8 0 1.953918 2.216489 0.059063 22 8 0 1.944804 -2.222644 0.056059 23 8 0 2.154276 -0.003595 0.218950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577765 0.8582608 0.6510170 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6313666195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000804 0.000427 -0.002146 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515010868830E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.000338707 -0.000076905 -0.000345081 2 6 0.000462261 0.000091580 0.000421917 3 6 0.000221453 -0.000223586 0.000168096 4 6 -0.000200357 0.000038672 -0.000072163 5 1 -0.000020190 0.000032938 -0.000022272 6 1 -0.000163376 -0.000064368 0.000006751 7 1 0.000009908 0.000038538 -0.000013754 8 1 0.000009384 -0.000020492 -0.000022081 9 6 -0.000087792 0.000158588 0.000023717 10 1 -0.000008436 -0.000007058 -0.000016702 11 6 -0.000046554 -0.000092150 -0.000020799 12 1 -0.000053738 0.000016272 0.000001132 13 1 0.000063926 0.000003673 0.000077096 14 1 0.000067624 0.000062354 -0.000043860 15 6 -0.000102315 -0.000119177 0.000019925 16 6 -0.000179212 0.000146951 0.000008876 17 6 -0.000032312 0.000007530 0.000031850 18 6 0.000038336 0.000000782 -0.000119019 19 1 0.000063215 0.000034959 -0.000087923 20 1 0.000300650 -0.000056243 -0.000005223 21 8 0.000007547 0.000012476 -0.000005998 22 8 -0.000015489 -0.000001753 0.000031703 23 8 0.000004173 0.000016418 -0.000016187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462261 RMS 0.000127589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476201 RMS 0.000062177 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 34 35 37 38 39 40 41 42 44 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 --- -0.13961 0.00025 0.00431 0.00881 0.01046 Eigenvalues --- 0.01129 0.01333 0.01460 0.01677 0.02220 Eigenvalues --- 0.02317 0.02478 0.02972 0.03362 0.03620 Eigenvalues --- 0.03902 0.03980 0.04232 0.04419 0.04570 Eigenvalues --- 0.04656 0.05041 0.05448 0.05875 0.06038 Eigenvalues --- 0.06302 0.06712 0.07444 0.08282 0.08687 Eigenvalues --- 0.09165 0.09687 0.11071 0.12228 0.12517 Eigenvalues --- 0.13484 0.16478 0.16751 0.22490 0.27351 Eigenvalues --- 0.28725 0.29401 0.30540 0.31647 0.31856 Eigenvalues --- 0.32008 0.32216 0.32536 0.33457 0.34428 Eigenvalues --- 0.35096 0.36764 0.37831 0.39570 0.40371 Eigenvalues --- 0.42548 0.45656 0.48182 0.50142 0.62362 Eigenvalues --- 0.72489 1.19060 1.20268 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.34747 0.32046 0.27754 0.27163 0.24583 R16 D72 A47 D60 D65 1 0.20628 -0.20122 0.19061 -0.18628 0.18249 RFO step: Lambda0=1.041071300D-07 Lambda=-3.25577594D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02579274 RMS(Int)= 0.00054360 Iteration 2 RMS(Cart)= 0.00061764 RMS(Int)= 0.00018245 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81820 -0.00048 0.00000 -0.00694 -0.00724 2.81097 R2 2.87821 -0.00008 0.00000 -0.00170 -0.00173 2.87649 R3 2.12796 -0.00003 0.00000 0.00100 0.00100 2.12896 R4 2.12141 -0.00010 0.00000 -0.00342 -0.00325 2.11816 R5 2.63222 0.00013 0.00000 0.00201 0.00201 2.63423 R6 2.08327 -0.00004 0.00000 -0.00056 -0.00056 2.08271 R7 4.52892 0.00008 0.00000 0.02279 0.02275 4.55167 R8 2.81728 -0.00029 0.00000 -0.00363 -0.00356 2.81372 R9 2.63229 0.00005 0.00000 0.00111 0.00123 2.63352 R10 2.08308 -0.00001 0.00000 0.00066 0.00066 2.08374 R11 4.53389 0.00009 0.00000 0.00187 0.00184 4.53574 R12 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R13 2.12093 0.00001 0.00000 0.00042 0.00042 2.12135 R14 4.21842 -0.00011 0.00000 0.05858 0.05870 4.27712 R15 2.07989 0.00001 0.00000 0.00012 0.00012 2.08000 R16 2.64059 -0.00010 0.00000 -0.00189 -0.00176 2.63883 R17 2.07976 0.00005 0.00000 0.00064 0.00064 2.08040 R18 2.66166 -0.00013 0.00000 0.00064 0.00053 2.66219 R19 2.81394 0.00002 0.00000 0.00098 0.00097 2.81491 R20 2.06506 0.00003 0.00000 0.00152 0.00148 2.06654 R21 2.81452 0.00002 0.00000 -0.00102 -0.00102 2.81350 R22 2.06464 0.00021 0.00000 0.00279 0.00272 2.06736 R23 2.30653 -0.00001 0.00000 0.00008 0.00008 2.30661 R24 2.66241 0.00001 0.00000 0.00064 0.00066 2.66307 R25 2.30657 0.00000 0.00000 -0.00009 -0.00009 2.30648 R26 2.66269 -0.00002 0.00000 -0.00064 -0.00063 2.66206 A1 1.98185 0.00008 0.00000 0.00175 0.00132 1.98316 A2 1.87547 -0.00002 0.00000 -0.00229 -0.00205 1.87342 A3 1.92185 -0.00001 0.00000 0.00159 0.00120 1.92304 A4 1.90413 -0.00002 0.00000 -0.00401 -0.00397 1.90016 A5 1.91814 -0.00003 0.00000 0.00338 0.00399 1.92213 A6 1.85774 0.00000 0.00000 -0.00081 -0.00088 1.85685 A7 2.09345 -0.00003 0.00000 -0.00478 -0.00466 2.08880 A8 2.02870 -0.00001 0.00000 0.00298 0.00286 2.03156 A9 1.45165 0.00005 0.00000 -0.00224 -0.00266 1.44899 A10 2.09336 0.00004 0.00000 0.00449 0.00450 2.09786 A11 2.15862 -0.00001 0.00000 -0.00113 -0.00108 2.15754 A12 1.42288 -0.00005 0.00000 -0.00225 -0.00203 1.42085 A13 2.09167 0.00000 0.00000 0.00742 0.00737 2.09904 A14 2.03044 -0.00006 0.00000 -0.00684 -0.00675 2.02369 A15 1.44627 0.00004 0.00000 0.00460 0.00442 1.45069 A16 2.09394 0.00005 0.00000 -0.00032 -0.00032 2.09363 A17 2.16020 -0.00001 0.00000 -0.00255 -0.00252 2.15768 A18 1.42597 -0.00002 0.00000 -0.00552 -0.00548 1.42049 A19 1.98204 0.00001 0.00000 -0.00105 -0.00159 1.98045 A20 1.90340 0.00003 0.00000 0.00020 0.00030 1.90370 A21 1.91918 -0.00003 0.00000 0.00027 0.00049 1.91967 A22 1.87509 -0.00004 0.00000 0.00160 0.00185 1.87695 A23 1.92148 0.00002 0.00000 -0.00037 -0.00030 1.92118 A24 1.85793 0.00000 0.00000 -0.00059 -0.00067 1.85726 A25 1.74623 0.00007 0.00000 -0.02358 -0.02420 1.72202 A26 2.10708 0.00000 0.00000 -0.00026 -0.00013 2.10696 A27 2.06353 0.00000 0.00000 -0.00141 -0.00166 2.06187 A28 2.09992 0.00000 0.00000 0.00177 0.00189 2.10181 A29 2.06339 -0.00007 0.00000 -0.00047 -0.00060 2.06279 A30 2.10718 0.00004 0.00000 -0.00002 0.00003 2.10722 A31 2.09998 0.00003 0.00000 0.00041 0.00048 2.10046 A32 1.86764 0.00004 0.00000 -0.00036 -0.00033 1.86732 A33 2.20206 -0.00004 0.00000 -0.00243 -0.00249 2.19956 A34 2.10443 -0.00001 0.00000 -0.00387 -0.00393 2.10049 A35 1.86731 -0.00001 0.00000 0.00020 0.00021 1.86752 A36 2.20296 -0.00002 0.00000 -0.00363 -0.00374 2.19923 A37 2.10217 0.00003 0.00000 0.00375 0.00389 2.10606 A38 2.35192 0.00000 0.00000 0.00046 0.00047 2.35239 A39 1.90274 0.00001 0.00000 0.00013 0.00012 1.90285 A40 2.02849 -0.00001 0.00000 -0.00059 -0.00058 2.02791 A41 2.35212 0.00000 0.00000 -0.00036 -0.00035 2.35177 A42 1.90271 -0.00001 0.00000 -0.00006 -0.00009 1.90263 A43 2.02832 0.00001 0.00000 0.00044 0.00045 2.02876 A44 1.12260 0.00005 0.00000 -0.00443 -0.00447 1.11813 A45 0.96518 -0.00013 0.00000 -0.01088 -0.01097 0.95421 A46 1.12343 0.00004 0.00000 -0.00602 -0.00598 1.11746 A47 1.82109 -0.00004 0.00000 0.01278 0.01185 1.83294 A48 1.88433 -0.00002 0.00000 0.00013 0.00012 1.88444 D1 -0.55562 -0.00001 0.00000 -0.04044 -0.04041 -0.59602 D2 2.97290 -0.00003 0.00000 -0.04887 -0.04892 2.92398 D3 1.62851 0.00000 0.00000 -0.04441 -0.04450 1.58402 D4 1.55179 -0.00001 0.00000 -0.04598 -0.04599 1.50580 D5 -1.20288 -0.00003 0.00000 -0.05441 -0.05450 -1.25738 D6 -2.54727 0.00001 0.00000 -0.04994 -0.05008 -2.59735 D7 -2.71487 -0.00002 0.00000 -0.04738 -0.04755 -2.76242 D8 0.81364 -0.00004 0.00000 -0.05581 -0.05606 0.75758 D9 -0.53074 -0.00001 0.00000 -0.05135 -0.05164 -0.58238 D10 -0.00956 0.00002 0.00000 0.05565 0.05564 0.04608 D11 2.08077 0.00000 0.00000 0.05714 0.05718 2.13795 D12 -2.17130 0.00001 0.00000 0.05670 0.05683 -2.11447 D13 -2.10076 0.00001 0.00000 0.06024 0.06017 -2.04059 D14 -0.01043 0.00000 0.00000 0.06172 0.06170 0.05128 D15 2.02069 0.00000 0.00000 0.06128 0.06135 2.08204 D16 2.15171 0.00005 0.00000 0.06161 0.06127 2.21297 D17 -2.04115 0.00003 0.00000 0.06309 0.06280 -1.97834 D18 -0.01003 0.00003 0.00000 0.06265 0.06245 0.05242 D19 0.57996 0.00005 0.00000 0.04860 0.04824 0.62820 D20 -1.61588 -0.00002 0.00000 0.04282 0.04283 -1.57304 D21 2.60763 0.00002 0.00000 0.04625 0.04595 2.65358 D22 -2.72368 0.00000 0.00000 0.00419 0.00404 -2.71964 D23 0.58768 -0.00002 0.00000 0.00336 0.00315 0.59083 D24 0.01664 0.00001 0.00000 0.01250 0.01241 0.02904 D25 -2.95519 -0.00001 0.00000 0.01166 0.01152 -2.94367 D26 1.76785 -0.00003 0.00000 0.01208 0.01234 1.78019 D27 -1.20398 -0.00005 0.00000 0.01124 0.01145 -1.19253 D28 0.29499 0.00003 0.00000 0.02399 0.02374 0.31873 D29 -2.00514 -0.00001 0.00000 -0.02032 -0.02040 -2.02554 D30 2.41778 0.00002 0.00000 0.01620 0.01585 2.43362 D31 0.11764 -0.00002 0.00000 -0.02811 -0.02829 0.08935 D32 -1.76281 0.00003 0.00000 0.01990 0.01972 -1.74308 D33 2.22024 0.00000 0.00000 -0.02441 -0.02441 2.19583 D34 0.56969 0.00002 0.00000 -0.04146 -0.04153 0.52816 D35 -1.53666 0.00000 0.00000 -0.04217 -0.04221 -1.57887 D36 2.73017 0.00000 0.00000 -0.04216 -0.04228 2.68789 D37 -2.95716 0.00000 0.00000 -0.04094 -0.04090 -2.99806 D38 1.21968 -0.00002 0.00000 -0.04164 -0.04157 1.17810 D39 -0.79668 -0.00001 0.00000 -0.04164 -0.04165 -0.83833 D40 -1.61254 0.00001 0.00000 -0.04312 -0.04317 -1.65571 D41 2.56429 -0.00001 0.00000 -0.04382 -0.04385 2.52045 D42 0.54794 -0.00001 0.00000 -0.04382 -0.04392 0.50402 D43 -0.58898 0.00000 0.00000 0.00518 0.00535 -0.58364 D44 2.72222 -0.00002 0.00000 0.00570 0.00587 2.72810 D45 2.95193 0.00005 0.00000 0.00599 0.00601 2.95794 D46 -0.02005 0.00003 0.00000 0.00651 0.00654 -0.01351 D47 1.19481 0.00005 0.00000 0.01578 0.01569 1.21050 D48 -1.77717 0.00003 0.00000 0.01630 0.01621 -1.76095 D49 2.01717 0.00002 0.00000 -0.01796 -0.01815 1.99903 D50 -0.10003 -0.00001 0.00000 -0.02968 -0.02967 -0.12970 D51 -2.20583 -0.00005 0.00000 -0.02489 -0.02496 -2.23080 D52 -0.40005 0.00001 0.00000 -0.03114 -0.03069 -0.43074 D53 0.36678 -0.00002 0.00000 -0.06893 -0.06874 0.29805 D54 -0.00245 0.00001 0.00000 0.01292 0.01300 0.01055 D55 2.97025 0.00003 0.00000 0.01236 0.01243 2.98269 D56 -2.97500 -0.00001 0.00000 0.01229 0.01232 -2.96268 D57 -0.00229 0.00001 0.00000 0.01173 0.01175 0.00945 D58 -0.00094 -0.00002 0.00000 -0.00004 -0.00001 -0.00094 D59 2.64684 -0.00001 0.00000 0.00194 0.00211 2.64895 D60 -2.65293 -0.00001 0.00000 0.01482 0.01482 -2.63811 D61 -0.00515 0.00000 0.00000 0.01681 0.01694 0.01178 D62 -3.12423 -0.00001 0.00000 -0.00425 -0.00427 -3.12850 D63 0.00676 0.00002 0.00000 -0.00220 -0.00224 0.00452 D64 -0.43930 -0.00003 0.00000 -0.01771 -0.01768 -0.45698 D65 2.69170 -0.00001 0.00000 -0.01565 -0.01565 2.67605 D66 -1.93682 0.00009 0.00000 0.00457 0.00498 -1.93184 D67 1.75435 0.00009 0.00000 0.02032 0.02064 1.77499 D68 3.12632 -0.00001 0.00000 0.00328 0.00329 3.12962 D69 -0.00518 0.00002 0.00000 0.00227 0.00225 -0.00293 D70 0.44429 0.00000 0.00000 0.00386 0.00383 0.44812 D71 -2.68721 0.00003 0.00000 0.00285 0.00278 -2.68443 D72 1.93281 -0.00007 0.00000 0.01075 0.01054 1.94335 D73 1.24775 0.00004 0.00000 0.04659 0.04662 1.29436 D74 -1.76245 -0.00008 0.00000 0.01171 0.01160 -1.75085 D75 -2.44751 0.00003 0.00000 0.04754 0.04767 -2.39984 D76 0.00941 -0.00001 0.00000 -0.00365 -0.00365 0.00577 D77 -3.12419 0.00001 0.00000 -0.00445 -0.00448 -3.12867 D78 -0.01000 -0.00001 0.00000 0.00362 0.00364 -0.00636 D79 3.12320 0.00002 0.00000 0.00524 0.00525 3.12845 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.111422 0.001800 NO RMS Displacement 0.025866 0.001200 NO Predicted change in Energy=-1.847088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468894 0.604253 0.345807 2 6 0 0.350034 -0.010588 -0.417591 3 6 0 0.171724 2.688058 -0.215030 4 6 0 1.388345 2.121945 0.430220 5 1 0 1.437376 0.179114 1.388631 6 1 0 2.452688 0.293962 -0.092648 7 1 0 1.372631 2.429964 1.513278 8 1 0 2.310356 2.580603 -0.016650 9 6 0 -0.919513 0.562547 -0.363413 10 1 0 -1.817850 -0.040753 -0.564749 11 6 0 -1.010760 1.951546 -0.252466 12 1 0 -1.984183 2.455109 -0.356642 13 1 0 0.139103 3.786726 -0.302997 14 1 0 0.467983 -1.071834 -0.690583 15 6 0 0.813932 2.236613 -2.226170 16 6 0 0.928093 0.835980 -2.325313 17 6 0 -0.213359 0.363934 -3.156522 18 6 0 -0.397979 2.630221 -2.997667 19 1 0 1.639789 2.941690 -2.096907 20 1 0 1.857759 0.261405 -2.276173 21 8 0 -0.590292 -0.724285 -3.560975 22 8 0 -0.948686 3.689566 -3.251080 23 8 0 -0.992920 1.473812 -3.539150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487499 0.000000 3 C 2.517823 2.712105 0.000000 4 C 1.522171 2.518843 1.488959 0.000000 5 H 1.126596 2.116775 3.235491 2.166922 0.000000 6 H 1.120880 2.149300 3.308998 2.178931 1.799510 7 H 2.169211 3.275706 2.120339 1.126116 2.255229 8 H 2.178393 3.273819 2.150500 1.122571 2.916172 9 C 2.491831 1.393976 2.393870 2.896167 2.961689 10 H 3.470999 2.173082 3.395161 3.993358 3.802701 11 C 2.884756 2.393533 1.393599 2.500160 3.439198 12 H 3.980308 3.395872 2.173075 3.479094 4.464662 13 H 3.509620 3.804894 1.102667 2.206742 4.190703 14 H 2.210247 1.102125 3.801408 3.507633 2.612991 15 C 3.115869 2.921656 2.158916 2.720203 4.205802 16 C 2.735150 2.165695 2.907848 3.075468 3.805815 17 C 3.892819 2.821245 3.768583 4.303577 4.839164 18 C 4.332273 3.766987 2.840947 3.898681 5.349399 19 H 3.385213 3.633114 2.400210 2.668629 4.452165 20 H 2.672740 2.408639 3.602731 3.317608 3.689754 21 O 4.611746 3.357743 4.839432 5.286366 5.424589 22 O 5.319911 4.838024 3.387616 4.633694 6.288362 23 O 4.680764 3.708248 3.725663 4.674013 5.644963 6 7 8 9 10 6 H 0.000000 7 H 2.882365 0.000000 8 H 2.292327 1.800749 0.000000 9 C 3.393698 3.501876 3.824245 0.000000 10 H 4.309572 4.538921 4.920773 1.100689 0.000000 11 C 3.842993 3.004544 3.388382 1.396408 2.172136 12 H 4.942274 3.842581 4.309804 2.171488 2.510041 13 H 4.194797 2.580939 2.500214 3.394061 4.306713 14 H 2.482333 4.235325 4.145940 2.168729 2.510775 15 C 3.318332 3.785894 2.690649 3.045849 3.856552 16 C 2.757348 4.180093 3.206913 2.708776 3.377640 17 C 4.062023 5.347044 4.597995 2.887830 3.074972 18 C 4.692925 4.850133 4.027904 3.389185 3.881911 19 H 3.418819 3.656046 2.215291 3.900686 4.816404 20 H 2.263356 4.392941 3.269399 3.385643 4.065756 21 O 4.725023 6.288910 5.647857 3.462474 3.309302 22 O 5.751101 5.447405 4.723632 4.256492 4.678366 23 O 5.014243 5.660131 4.954254 3.304709 3.438238 11 12 13 14 15 11 C 0.000000 12 H 1.100900 0.000000 13 H 2.166246 2.506875 0.000000 14 H 3.394032 4.308592 4.885078 0.000000 15 C 2.703012 3.372288 2.560632 3.663814 0.000000 16 C 3.049645 3.870219 3.663218 2.554173 1.408771 17 C 3.404395 3.917673 4.470161 2.933686 2.329766 18 C 2.893481 3.085729 2.981142 4.447217 1.489585 19 H 3.377537 4.049501 2.486817 4.411264 1.093564 20 H 3.896199 4.822599 4.390341 2.494614 2.234619 21 O 4.275874 4.724323 5.612099 3.078942 3.538427 22 O 3.466447 3.312689 3.143870 5.588741 2.503665 23 O 3.321272 3.474753 4.135666 4.090096 2.360190 16 17 18 19 20 16 C 0.000000 17 C 1.488841 0.000000 18 C 2.330199 2.279337 0.000000 19 H 2.234433 3.346904 2.249640 0.000000 20 H 1.093998 2.252789 3.349656 2.695102 0.000000 21 O 2.503354 1.220607 3.406907 4.533886 2.935175 22 O 3.538686 3.407268 1.220536 2.931150 4.536394 23 O 2.360194 1.409236 1.408702 3.341539 3.345356 21 22 23 21 O 0.000000 22 O 4.439208 0.000000 23 O 2.234774 2.234840 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 -2.410310 0.762273 -0.492740 2 6 0 -1.302911 1.349457 0.308220 3 6 0 -1.305166 -1.362539 0.283960 4 6 0 -2.391945 -0.759180 -0.535715 5 1 0 -3.378266 1.101997 -0.027048 6 1 0 -2.397172 1.177769 -1.533683 7 1 0 -3.371544 -1.150324 -0.141344 8 1 0 -2.314241 -1.112139 -1.598517 9 6 0 -0.840569 0.681109 1.440793 10 1 0 -0.335760 1.229750 2.250532 11 6 0 -0.848102 -0.715239 1.430351 12 1 0 -0.356452 -1.280171 2.237268 13 1 0 -1.164250 -2.450496 0.172752 14 1 0 -1.142087 2.434453 0.200528 15 6 0 0.283568 -0.710496 -1.024353 16 6 0 0.270913 0.698209 -1.029386 17 6 0 1.455672 1.146985 -0.247341 18 6 0 1.477554 -1.132235 -0.239880 19 1 0 -0.122550 -1.360139 -1.804682 20 1 0 -0.156225 1.334747 -1.809900 21 8 0 1.926673 2.232193 0.053264 22 8 0 1.968373 -2.206798 0.066908 23 8 0 2.155744 0.015166 0.216159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583661 0.8585725 0.6513160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6870448040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002982 -0.000041 -0.002836 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514411437997E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.001162415 0.000066578 0.001744954 2 6 -0.001595568 -0.000082751 -0.002032501 3 6 -0.000834041 0.001319935 -0.000966641 4 6 0.000588156 -0.000151468 0.000659472 5 1 0.000127823 -0.000257832 0.000063987 6 1 0.000827845 0.000062382 -0.000581904 7 1 0.000046220 -0.000034042 0.000048636 8 1 0.000065887 0.000035470 0.000099944 9 6 0.000315971 -0.001078067 -0.000163000 10 1 0.000024961 0.000080760 0.000064360 11 6 0.000023327 0.000513134 0.000182976 12 1 0.000213441 -0.000018674 0.000017110 13 1 -0.000296395 -0.000032327 -0.000241335 14 1 -0.000388495 -0.000261620 0.000375999 15 6 0.000450652 0.000352246 0.000001683 16 6 0.000349257 -0.000479197 0.000313081 17 6 0.000135814 0.000001944 -0.000185588 18 6 -0.000073243 -0.000046796 0.000321659 19 1 -0.000302069 -0.000117244 0.000108677 20 1 -0.000861248 0.000265556 0.000215143 21 8 0.000021740 -0.000037469 -0.000036625 22 8 0.000037925 -0.000001254 -0.000095656 23 8 -0.000040376 -0.000099264 0.000085569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032501 RMS 0.000545021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868925 RMS 0.000267511 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 37 39 40 41 42 45 46 47 48 49 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 0 Eigenvalues --- -0.13943 0.00100 0.00310 0.00969 0.01056 Eigenvalues --- 0.01129 0.01346 0.01467 0.01670 0.02241 Eigenvalues --- 0.02317 0.02517 0.02987 0.03367 0.03622 Eigenvalues --- 0.03906 0.03988 0.04234 0.04427 0.04592 Eigenvalues --- 0.04658 0.05054 0.05452 0.05871 0.06024 Eigenvalues --- 0.06292 0.06710 0.07444 0.08250 0.08672 Eigenvalues --- 0.09154 0.09697 0.11037 0.12220 0.12507 Eigenvalues --- 0.13553 0.16456 0.16751 0.22473 0.27336 Eigenvalues --- 0.28722 0.29427 0.30567 0.31621 0.31880 Eigenvalues --- 0.32014 0.32215 0.32535 0.33454 0.34478 Eigenvalues --- 0.35103 0.36762 0.37826 0.39584 0.40371 Eigenvalues --- 0.42573 0.45641 0.48171 0.50163 0.62399 Eigenvalues --- 0.72491 1.19060 1.20267 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.33982 0.31998 0.27860 0.27298 0.24479 R16 D72 A47 D60 D73 1 0.20688 -0.20085 0.19736 -0.18783 -0.18436 RFO step: Lambda0=1.764167775D-06 Lambda=-1.23561974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01763082 RMS(Int)= 0.00028078 Iteration 2 RMS(Cart)= 0.00029940 RMS(Int)= 0.00009869 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81097 0.00187 0.00000 0.00633 0.00616 2.81712 R2 2.87649 0.00065 0.00000 0.00167 0.00168 2.87817 R3 2.12896 0.00015 0.00000 -0.00085 -0.00085 2.12811 R4 2.11816 0.00072 0.00000 0.00294 0.00302 2.12118 R5 2.63423 -0.00047 0.00000 -0.00171 -0.00171 2.63252 R6 2.08271 0.00012 0.00000 0.00037 0.00037 2.08308 R7 4.55167 -0.00029 0.00000 -0.01829 -0.01828 4.53339 R8 2.81372 0.00149 0.00000 0.00316 0.00321 2.81694 R9 2.63352 -0.00004 0.00000 -0.00103 -0.00097 2.63255 R10 2.08374 0.00000 0.00000 -0.00055 -0.00055 2.08319 R11 4.53574 -0.00033 0.00000 -0.00214 -0.00216 4.53358 R12 2.12805 0.00004 0.00000 -0.00003 -0.00003 2.12802 R13 2.12135 0.00003 0.00000 -0.00026 -0.00026 2.12109 R14 4.27712 0.00016 0.00000 -0.05975 -0.05970 4.21743 R15 2.08000 -0.00008 0.00000 -0.00017 -0.00017 2.07983 R16 2.63883 0.00072 0.00000 0.00172 0.00177 2.64060 R17 2.08040 -0.00020 0.00000 -0.00051 -0.00051 2.07989 R18 2.66219 0.00041 0.00000 -0.00042 -0.00050 2.66169 R19 2.81491 -0.00004 0.00000 -0.00058 -0.00058 2.81433 R20 2.06654 -0.00010 0.00000 -0.00113 -0.00115 2.06538 R21 2.81350 -0.00005 0.00000 0.00068 0.00068 2.81418 R22 2.06736 -0.00063 0.00000 -0.00225 -0.00231 2.06505 R23 2.30661 0.00004 0.00000 -0.00006 -0.00006 2.30655 R24 2.66307 -0.00009 0.00000 -0.00054 -0.00053 2.66254 R25 2.30648 0.00000 0.00000 0.00005 0.00005 2.30653 R26 2.66206 0.00007 0.00000 0.00044 0.00045 2.66251 A1 1.98316 -0.00033 0.00000 -0.00122 -0.00146 1.98170 A2 1.87342 0.00008 0.00000 0.00181 0.00196 1.87538 A3 1.92304 -0.00001 0.00000 -0.00122 -0.00145 1.92159 A4 1.90016 0.00015 0.00000 0.00345 0.00346 1.90362 A5 1.92213 0.00012 0.00000 -0.00320 -0.00282 1.91931 A6 1.85685 0.00002 0.00000 0.00074 0.00067 1.85753 A7 2.08880 0.00018 0.00000 0.00369 0.00376 2.09256 A8 2.03156 0.00000 0.00000 -0.00181 -0.00188 2.02968 A9 1.44899 -0.00021 0.00000 -0.00183 -0.00204 1.44695 A10 2.09786 -0.00023 0.00000 -0.00394 -0.00395 2.09391 A11 2.15754 0.00007 0.00000 0.00268 0.00271 2.16024 A12 1.42085 0.00026 0.00000 0.00371 0.00384 1.42469 A13 2.09904 -0.00013 0.00000 -0.00537 -0.00541 2.09363 A14 2.02369 0.00034 0.00000 0.00545 0.00550 2.02920 A15 1.45069 -0.00004 0.00000 -0.00171 -0.00179 1.44890 A16 2.09363 -0.00018 0.00000 -0.00021 -0.00020 2.09343 A17 2.15768 -0.00003 0.00000 0.00127 0.00129 2.15897 A18 1.42049 0.00014 0.00000 0.00305 0.00306 1.42355 A19 1.98045 -0.00002 0.00000 0.00205 0.00178 1.98223 A20 1.90370 -0.00005 0.00000 -0.00006 -0.00001 1.90369 A21 1.91967 0.00002 0.00000 -0.00097 -0.00086 1.91881 A22 1.87695 0.00016 0.00000 -0.00149 -0.00136 1.87558 A23 1.92118 -0.00007 0.00000 -0.00018 -0.00015 1.92103 A24 1.85726 -0.00004 0.00000 0.00056 0.00052 1.85778 A25 1.72202 -0.00027 0.00000 0.02015 0.01988 1.74190 A26 2.10696 0.00006 0.00000 0.00032 0.00039 2.10735 A27 2.06187 0.00000 0.00000 0.00139 0.00126 2.06313 A28 2.10181 -0.00007 0.00000 -0.00170 -0.00164 2.10017 A29 2.06279 0.00026 0.00000 0.00071 0.00065 2.06344 A30 2.10722 -0.00021 0.00000 -0.00018 -0.00016 2.10706 A31 2.10046 -0.00008 0.00000 -0.00046 -0.00042 2.10004 A32 1.86732 -0.00018 0.00000 0.00007 0.00009 1.86740 A33 2.19956 0.00015 0.00000 0.00230 0.00223 2.20179 A34 2.10049 0.00002 0.00000 0.00236 0.00236 2.10285 A35 1.86752 0.00006 0.00000 -0.00001 0.00000 1.86752 A36 2.19923 0.00012 0.00000 0.00263 0.00253 2.20176 A37 2.10606 -0.00024 0.00000 -0.00252 -0.00243 2.10363 A38 2.35239 -0.00001 0.00000 -0.00037 -0.00037 2.35203 A39 1.90285 -0.00002 0.00000 -0.00011 -0.00012 1.90273 A40 2.02791 0.00003 0.00000 0.00047 0.00048 2.02839 A41 2.35177 -0.00001 0.00000 0.00025 0.00026 2.35203 A42 1.90263 0.00008 0.00000 0.00014 0.00012 1.90275 A43 2.02876 -0.00007 0.00000 -0.00040 -0.00039 2.02838 A44 1.11813 -0.00008 0.00000 0.00389 0.00387 1.12200 A45 0.95421 0.00057 0.00000 0.01014 0.01009 0.96430 A46 1.11746 -0.00016 0.00000 0.00479 0.00481 1.12226 A47 1.83294 0.00030 0.00000 -0.00374 -0.00420 1.82874 A48 1.88444 0.00005 0.00000 -0.00011 -0.00011 1.88433 D1 -0.59602 0.00000 0.00000 0.02961 0.02962 -0.56640 D2 2.92398 0.00018 0.00000 0.03626 0.03624 2.96022 D3 1.58402 0.00000 0.00000 0.03257 0.03250 1.61652 D4 1.50580 0.00003 0.00000 0.03443 0.03441 1.54021 D5 -1.25738 0.00022 0.00000 0.04108 0.04103 -1.21635 D6 -2.59735 0.00004 0.00000 0.03739 0.03729 -2.56006 D7 -2.76242 0.00009 0.00000 0.03568 0.03554 -2.72688 D8 0.75758 0.00028 0.00000 0.04233 0.04216 0.79974 D9 -0.58238 0.00010 0.00000 0.03864 0.03842 -0.54397 D10 0.04608 -0.00013 0.00000 -0.04060 -0.04059 0.00549 D11 2.13795 0.00003 0.00000 -0.04121 -0.04118 2.09677 D12 -2.11447 -0.00004 0.00000 -0.04111 -0.04104 -2.15551 D13 -2.04059 -0.00011 0.00000 -0.04451 -0.04455 -2.08514 D14 0.05128 0.00004 0.00000 -0.04512 -0.04513 0.00614 D15 2.08204 -0.00002 0.00000 -0.04502 -0.04500 2.03704 D16 2.21297 -0.00029 0.00000 -0.04560 -0.04576 2.16721 D17 -1.97834 -0.00014 0.00000 -0.04620 -0.04635 -2.02469 D18 0.05242 -0.00020 0.00000 -0.04610 -0.04621 0.00621 D19 0.62820 -0.00023 0.00000 -0.03332 -0.03355 0.59466 D20 -1.57304 0.00012 0.00000 -0.02856 -0.02860 -1.60164 D21 2.65358 -0.00013 0.00000 -0.03139 -0.03160 2.62198 D22 -2.71964 0.00005 0.00000 -0.00195 -0.00202 -2.72166 D23 0.59083 0.00013 0.00000 -0.00186 -0.00198 0.58885 D24 0.02904 -0.00009 0.00000 -0.00830 -0.00835 0.02070 D25 -2.94367 -0.00001 0.00000 -0.00821 -0.00831 -2.95198 D26 1.78019 0.00014 0.00000 -0.00429 -0.00415 1.77603 D27 -1.19253 0.00022 0.00000 -0.00420 -0.00411 -1.19664 D28 0.31873 -0.00008 0.00000 -0.01652 -0.01665 0.30208 D29 -2.02554 -0.00007 0.00000 0.01131 0.01125 -2.01429 D30 2.43362 0.00001 0.00000 -0.01257 -0.01276 2.42086 D31 0.08935 0.00002 0.00000 0.01525 0.01514 0.10449 D32 -1.74308 -0.00007 0.00000 -0.01426 -0.01435 -1.75743 D33 2.19583 -0.00007 0.00000 0.01356 0.01355 2.20938 D34 0.52816 -0.00001 0.00000 0.02964 0.02960 0.55776 D35 -1.57887 -0.00005 0.00000 0.02947 0.02945 -1.54942 D36 2.68789 -0.00005 0.00000 0.02972 0.02966 2.71755 D37 -2.99806 0.00003 0.00000 0.02935 0.02936 -2.96870 D38 1.17810 -0.00001 0.00000 0.02917 0.02921 1.20731 D39 -0.83833 -0.00001 0.00000 0.02943 0.02942 -0.80891 D40 -1.65571 0.00009 0.00000 0.03062 0.03058 -1.62513 D41 2.52045 0.00005 0.00000 0.03045 0.03043 2.55088 D42 0.50402 0.00005 0.00000 0.03070 0.03064 0.53466 D43 -0.58364 -0.00007 0.00000 -0.00292 -0.00283 -0.58647 D44 2.72810 0.00005 0.00000 -0.00337 -0.00328 2.72482 D45 2.95794 -0.00023 0.00000 -0.00378 -0.00376 2.95417 D46 -0.01351 -0.00011 0.00000 -0.00423 -0.00421 -0.01773 D47 1.21050 -0.00026 0.00000 -0.00877 -0.00879 1.20172 D48 -1.76095 -0.00014 0.00000 -0.00921 -0.00923 -1.77019 D49 1.99903 -0.00023 0.00000 0.00979 0.00969 2.00872 D50 -0.12970 -0.00003 0.00000 0.01727 0.01727 -0.11243 D51 -2.23080 0.00010 0.00000 0.01517 0.01513 -2.21566 D52 -0.43074 -0.00001 0.00000 0.02129 0.02152 -0.40923 D53 0.29805 0.00000 0.00000 0.04674 0.04689 0.34493 D54 0.01055 0.00000 0.00000 -0.01023 -0.01017 0.00038 D55 2.98269 -0.00013 0.00000 -0.00976 -0.00970 2.97299 D56 -2.96268 0.00007 0.00000 -0.01034 -0.01033 -2.97302 D57 0.00945 -0.00006 0.00000 -0.00988 -0.00986 -0.00041 D58 -0.00094 0.00013 0.00000 0.00175 0.00177 0.00083 D59 2.64895 -0.00005 0.00000 0.00105 0.00114 2.65009 D60 -2.63811 0.00015 0.00000 -0.00830 -0.00831 -2.64642 D61 0.01178 -0.00003 0.00000 -0.00900 -0.00895 0.00284 D62 -3.12850 0.00003 0.00000 0.00197 0.00197 -3.12653 D63 0.00452 -0.00009 0.00000 0.00047 0.00045 0.00498 D64 -0.45698 0.00006 0.00000 0.01137 0.01137 -0.44561 D65 2.67605 -0.00006 0.00000 0.00987 0.00986 2.68591 D66 -1.93184 -0.00028 0.00000 -0.00266 -0.00247 -1.93431 D67 1.77499 -0.00022 0.00000 -0.01335 -0.01320 1.76179 D68 3.12962 -0.00005 0.00000 -0.00441 -0.00441 3.12521 D69 -0.00293 -0.00013 0.00000 -0.00343 -0.00345 -0.00638 D70 0.44812 0.00000 0.00000 -0.00545 -0.00545 0.44267 D71 -2.68443 -0.00008 0.00000 -0.00447 -0.00449 -2.68892 D72 1.94335 0.00037 0.00000 -0.00693 -0.00698 1.93637 D73 1.29436 0.00000 0.00000 -0.03223 -0.03225 1.26211 D74 -1.75085 0.00026 0.00000 -0.00682 -0.00683 -1.75768 D75 -2.39984 -0.00012 0.00000 -0.03212 -0.03210 -2.43194 D76 0.00577 0.00008 0.00000 0.00372 0.00373 0.00949 D77 -3.12867 0.00001 0.00000 0.00450 0.00449 -3.12418 D78 -0.00636 0.00001 0.00000 -0.00263 -0.00262 -0.00898 D79 3.12845 -0.00009 0.00000 -0.00381 -0.00382 3.12464 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.082683 0.001800 NO RMS Displacement 0.017591 0.001200 NO Predicted change in Energy=-6.417700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479939 0.611572 0.335397 2 6 0 0.351315 -0.009943 -0.414458 3 6 0 0.166835 2.691433 -0.219296 4 6 0 1.378395 2.127559 0.441182 5 1 0 1.481130 0.169729 1.371242 6 1 0 2.458752 0.324720 -0.133221 7 1 0 1.337048 2.418640 1.528223 8 1 0 2.303473 2.603498 0.019790 9 6 0 -0.918072 0.561066 -0.357499 10 1 0 -1.816665 -0.044913 -0.548904 11 6 0 -1.012931 1.951549 -0.256803 12 1 0 -1.987014 2.451617 -0.368509 13 1 0 0.131587 3.788744 -0.318797 14 1 0 0.464724 -1.075595 -0.672600 15 6 0 0.822376 2.226003 -2.226376 16 6 0 0.921996 0.824554 -2.325874 17 6 0 -0.223503 0.364658 -3.158968 18 6 0 -0.385467 2.632333 -2.997063 19 1 0 1.652658 2.923272 -2.088550 20 1 0 1.843104 0.238637 -2.276664 21 8 0 -0.608783 -0.719158 -3.567261 22 8 0 -0.924521 3.697439 -3.251516 23 8 0 -0.993208 1.482176 -3.538264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490757 0.000000 3 C 2.521457 2.714692 0.000000 4 C 1.523062 2.521097 1.490658 0.000000 5 H 1.126145 2.120728 3.258247 2.169947 0.000000 6 H 1.122481 2.152297 3.295697 2.178839 1.800882 7 H 2.169965 3.262468 2.120764 1.126098 2.258984 8 H 2.178436 3.290830 2.151770 1.122433 2.902740 9 C 2.496620 1.393069 2.394699 2.892326 2.982928 10 H 3.475710 2.172427 3.395659 3.988523 3.822105 11 C 2.891476 2.394467 1.393084 2.497319 3.470699 12 H 3.987607 3.395464 2.172290 3.476578 4.501308 13 H 3.512896 3.806239 1.102376 2.211704 4.216014 14 H 2.212070 1.102321 3.805880 3.512193 2.600231 15 C 3.098622 2.916231 2.162112 2.726667 4.195841 16 C 2.727457 2.162307 2.914305 3.092364 3.796063 17 C 3.895288 2.828971 3.769339 4.316825 4.844231 18 C 4.320706 3.767535 2.832758 3.897119 5.350766 19 H 3.353998 3.619368 2.399068 2.666068 4.425108 20 H 2.663425 2.398966 3.613703 3.342255 3.666469 21 O 4.622158 3.371193 4.841754 5.302857 5.435685 22 O 5.307536 4.839559 3.376012 4.626441 6.292995 23 O 4.677570 3.713803 3.718004 4.677287 5.652267 6 7 8 9 10 6 H 0.000000 7 H 2.898814 0.000000 8 H 2.289182 1.800977 0.000000 9 C 3.392506 3.477369 3.833044 0.000000 10 H 4.311451 4.508820 4.930824 1.100598 0.000000 11 C 3.835939 2.987791 3.391176 1.397347 2.171904 12 H 4.933953 3.827280 4.310699 2.171852 2.508828 13 H 4.177271 2.596499 2.497306 3.394287 4.306455 14 H 2.495588 4.220693 4.170866 2.165657 2.506460 15 C 3.267093 3.794603 2.716875 3.048586 3.864648 16 C 2.723816 4.191353 3.251962 2.707356 3.378440 17 C 4.043665 5.350133 4.637080 2.892962 3.085182 18 C 4.649328 4.846745 4.041365 3.397221 3.899930 19 H 3.350458 3.665421 2.229555 3.896820 4.818384 20 H 2.231766 4.414258 3.328394 3.378054 4.057026 21 O 4.721449 6.292535 5.691064 3.469468 3.320251 22 O 5.704868 5.440213 4.724203 4.267576 4.701619 23 O 4.984983 5.654764 4.978476 3.312304 3.456350 11 12 13 14 15 11 C 0.000000 12 H 1.100630 0.000000 13 H 2.165421 2.505763 0.000000 14 H 3.394105 4.306357 4.888552 0.000000 15 C 2.706085 3.375684 2.560899 3.666427 0.000000 16 C 3.048789 3.865352 3.665995 2.559879 1.408504 17 C 3.400585 3.905385 4.462849 2.954659 2.329849 18 C 2.892439 3.083327 2.962725 4.458103 1.489278 19 H 3.377115 4.053173 2.488920 4.405342 1.092953 20 H 3.894976 4.817483 4.400658 2.490012 2.234735 21 O 4.272604 4.710132 5.605519 3.107817 3.538384 22 O 3.467600 3.315522 3.118419 5.600237 2.503534 23 O 3.314919 3.460464 4.117085 4.108502 2.360228 16 17 18 19 20 16 C 0.000000 17 C 1.489201 0.000000 18 C 2.329811 2.279209 0.000000 19 H 2.234905 3.348474 2.250332 0.000000 20 H 1.092776 2.250601 3.348923 2.697948 0.000000 21 O 2.503473 1.220574 3.406976 4.535195 2.931682 22 O 3.538347 3.406966 1.220564 2.931497 4.535790 23 O 2.360162 1.408956 1.408939 3.343506 3.344053 21 22 23 21 O 0.000000 22 O 4.439112 0.000000 23 O 2.234837 2.234800 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 -2.402002 0.763212 -0.513008 2 6 0 -1.302239 1.356174 0.300178 3 6 0 -1.304436 -1.358511 0.294077 4 6 0 -2.400545 -0.759835 -0.519675 5 1 0 -3.375903 1.128321 -0.081251 6 1 0 -2.355974 1.151192 -1.565299 7 1 0 -3.376303 -1.130607 -0.097157 8 1 0 -2.347236 -1.137951 -1.575157 9 6 0 -0.845760 0.694679 1.438024 10 1 0 -0.348873 1.248157 2.249245 11 6 0 -0.847151 -0.702664 1.434883 12 1 0 -0.350987 -1.260664 2.243489 13 1 0 -1.155555 -2.445565 0.187393 14 1 0 -1.149767 2.442976 0.196609 15 6 0 0.278105 -0.704837 -1.026151 16 6 0 0.276130 0.703666 -1.025928 17 6 0 1.465590 1.140635 -0.243647 18 6 0 1.468242 -1.138573 -0.242955 19 1 0 -0.139540 -1.350088 -1.803177 20 1 0 -0.145468 1.347852 -1.801452 21 8 0 1.946981 2.221243 0.056936 22 8 0 1.951876 -2.217866 0.058707 23 8 0 2.154890 0.001960 0.218354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576365 0.8581396 0.6510090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212965756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001274 0.000153 0.002266 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515038172632E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.000140805 -0.000026226 -0.000056929 2 6 0.000147488 0.000123599 0.000051739 3 6 0.000019203 -0.000088642 -0.000047727 4 6 -0.000074804 -0.000020111 0.000006322 5 1 -0.000009803 -0.000007771 -0.000020369 6 1 -0.000063824 0.000050476 -0.000003062 7 1 -0.000000331 -0.000005473 -0.000001650 8 1 0.000009311 0.000007795 0.000021156 9 6 0.000030817 0.000165864 0.000033899 10 1 -0.000003141 -0.000001244 -0.000039984 11 6 0.000057350 -0.000134646 0.000022276 12 1 -0.000002110 -0.000000658 0.000019184 13 1 0.000043641 -0.000005610 0.000006083 14 1 0.000018457 -0.000030798 0.000065135 15 6 -0.000004938 0.000000840 0.000008186 16 6 -0.000120415 0.000018415 -0.000035222 17 6 0.000007900 -0.000005744 0.000002819 18 6 -0.000008047 0.000004079 0.000008772 19 1 -0.000000705 -0.000008342 0.000014069 20 1 0.000093230 -0.000040337 -0.000045162 21 8 0.000000414 -0.000002154 0.000001294 22 8 0.000006095 0.000003742 -0.000003640 23 8 -0.000004985 0.000002947 -0.000007189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165864 RMS 0.000050800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197194 RMS 0.000028789 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 34 35 37 38 39 40 41 42 44 46 47 48 49 50 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 0 0 Eigenvalues --- -0.13909 0.00104 0.00396 0.00821 0.01076 Eigenvalues --- 0.01116 0.01364 0.01458 0.01680 0.02244 Eigenvalues --- 0.02277 0.02518 0.02957 0.03351 0.03627 Eigenvalues --- 0.03934 0.03998 0.04244 0.04427 0.04586 Eigenvalues --- 0.04628 0.05068 0.05454 0.05862 0.06032 Eigenvalues --- 0.06290 0.06729 0.07446 0.08243 0.08592 Eigenvalues --- 0.09173 0.09708 0.10990 0.12108 0.12461 Eigenvalues --- 0.13603 0.16406 0.16750 0.22500 0.27339 Eigenvalues --- 0.28732 0.29442 0.30592 0.31642 0.31890 Eigenvalues --- 0.32017 0.32217 0.32541 0.33459 0.34498 Eigenvalues --- 0.35111 0.36744 0.37841 0.39580 0.40378 Eigenvalues --- 0.42578 0.45649 0.48256 0.50180 0.62548 Eigenvalues --- 0.72542 1.19060 1.20268 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.33826 0.31974 0.27879 0.27377 0.24532 R16 D72 A47 D60 D65 1 0.20683 -0.20005 0.19391 -0.18809 0.18484 RFO step: Lambda0=2.189488577D-09 Lambda=-2.11374851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339305 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81712 -0.00020 0.00000 -0.00065 -0.00066 2.81647 R2 2.87817 -0.00008 0.00000 -0.00028 -0.00028 2.87789 R3 2.12811 -0.00002 0.00000 -0.00002 -0.00002 2.12808 R4 2.12118 -0.00004 0.00000 -0.00026 -0.00026 2.12092 R5 2.63252 -0.00002 0.00000 0.00004 0.00004 2.63256 R6 2.08308 0.00002 0.00000 0.00012 0.00012 2.08321 R7 4.53339 0.00001 0.00000 -0.00039 -0.00039 4.53300 R8 2.81694 -0.00010 0.00000 -0.00048 -0.00048 2.81646 R9 2.63255 -0.00005 0.00000 -0.00008 -0.00008 2.63247 R10 2.08319 -0.00001 0.00000 0.00003 0.00003 2.08322 R11 4.53358 -0.00002 0.00000 0.00021 0.00021 4.53379 R12 2.12802 0.00000 0.00000 0.00008 0.00008 2.12809 R13 2.12109 0.00000 0.00000 -0.00004 -0.00004 2.12105 R14 4.21743 0.00002 0.00000 -0.00246 -0.00246 4.21496 R15 2.07983 0.00001 0.00000 0.00010 0.00010 2.07993 R16 2.64060 -0.00015 0.00000 -0.00027 -0.00026 2.64034 R17 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R18 2.66169 -0.00002 0.00000 0.00000 0.00000 2.66169 R19 2.81433 0.00000 0.00000 -0.00006 -0.00006 2.81427 R20 2.06538 0.00000 0.00000 -0.00009 -0.00009 2.06529 R21 2.81418 -0.00001 0.00000 0.00004 0.00004 2.81422 R22 2.06505 0.00008 0.00000 0.00035 0.00035 2.06540 R23 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R24 2.66254 0.00001 0.00000 0.00003 0.00003 2.66257 R25 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R26 2.66251 0.00001 0.00000 0.00002 0.00002 2.66253 A1 1.98170 0.00004 0.00000 0.00039 0.00039 1.98209 A2 1.87538 -0.00002 0.00000 0.00004 0.00004 1.87542 A3 1.92159 -0.00001 0.00000 -0.00009 -0.00010 1.92149 A4 1.90362 -0.00001 0.00000 -0.00006 -0.00006 1.90356 A5 1.91931 -0.00002 0.00000 -0.00047 -0.00046 1.91885 A6 1.85753 0.00002 0.00000 0.00019 0.00019 1.85771 A7 2.09256 -0.00003 0.00000 0.00055 0.00055 2.09311 A8 2.02968 -0.00001 0.00000 -0.00070 -0.00070 2.02898 A9 1.44695 0.00005 0.00000 0.00124 0.00124 1.44818 A10 2.09391 0.00003 0.00000 0.00022 0.00022 2.09413 A11 2.16024 -0.00002 0.00000 -0.00080 -0.00080 2.15945 A12 1.42469 -0.00001 0.00000 -0.00091 -0.00091 1.42378 A13 2.09363 -0.00002 0.00000 -0.00052 -0.00052 2.09311 A14 2.02920 -0.00003 0.00000 -0.00047 -0.00047 2.02872 A15 1.44890 0.00004 0.00000 -0.00051 -0.00051 1.44839 A16 2.09343 0.00004 0.00000 0.00071 0.00071 2.09414 A17 2.15897 0.00000 0.00000 0.00042 0.00042 2.15940 A18 1.42355 -0.00002 0.00000 0.00064 0.00064 1.42419 A19 1.98223 -0.00002 0.00000 -0.00032 -0.00033 1.98191 A20 1.90369 0.00001 0.00000 -0.00013 -0.00013 1.90356 A21 1.91881 0.00000 0.00000 0.00040 0.00040 1.91921 A22 1.87558 0.00001 0.00000 -0.00016 -0.00016 1.87543 A23 1.92103 0.00001 0.00000 0.00025 0.00025 1.92129 A24 1.85778 -0.00001 0.00000 -0.00004 -0.00004 1.85774 A25 1.74190 0.00003 0.00000 0.00280 0.00279 1.74469 A26 2.10735 -0.00001 0.00000 -0.00042 -0.00042 2.10693 A27 2.06313 0.00002 0.00000 0.00022 0.00021 2.06334 A28 2.10017 0.00000 0.00000 0.00016 0.00016 2.10033 A29 2.06344 0.00000 0.00000 -0.00034 -0.00035 2.06309 A30 2.10706 0.00000 0.00000 0.00011 0.00011 2.10717 A31 2.10004 0.00000 0.00000 0.00026 0.00026 2.10030 A32 1.86740 0.00000 0.00000 0.00006 0.00006 1.86746 A33 2.20179 0.00000 0.00000 0.00003 0.00003 2.20183 A34 2.10285 0.00000 0.00000 0.00026 0.00026 2.10311 A35 1.86752 0.00001 0.00000 -0.00004 -0.00004 1.86748 A36 2.20176 -0.00003 0.00000 -0.00005 -0.00005 2.20171 A37 2.10363 0.00002 0.00000 -0.00026 -0.00026 2.10337 A38 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A39 1.90273 -0.00001 0.00000 0.00000 0.00000 1.90273 A40 2.02839 0.00001 0.00000 -0.00001 -0.00001 2.02838 A41 2.35203 0.00000 0.00000 -0.00003 -0.00003 2.35200 A42 1.90275 0.00000 0.00000 -0.00002 -0.00002 1.90273 A43 2.02838 0.00001 0.00000 0.00005 0.00005 2.02842 A44 1.12200 -0.00001 0.00000 0.00005 0.00005 1.12204 A45 0.96430 -0.00006 0.00000 0.00008 0.00008 0.96437 A46 1.12226 0.00000 0.00000 0.00014 0.00014 1.12240 A47 1.82874 -0.00004 0.00000 -0.00303 -0.00304 1.82569 A48 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.56640 0.00000 0.00000 0.00517 0.00517 -0.56123 D2 2.96022 0.00002 0.00000 0.00492 0.00492 2.96514 D3 1.61652 0.00000 0.00000 0.00513 0.00513 1.62165 D4 1.54021 0.00000 0.00000 0.00537 0.00537 1.54558 D5 -1.21635 0.00002 0.00000 0.00512 0.00512 -1.21123 D6 -2.56006 0.00000 0.00000 0.00533 0.00533 -2.55473 D7 -2.72688 0.00001 0.00000 0.00557 0.00557 -2.72132 D8 0.79974 0.00003 0.00000 0.00532 0.00532 0.80506 D9 -0.54397 0.00001 0.00000 0.00553 0.00552 -0.53844 D10 0.00549 0.00000 0.00000 -0.00670 -0.00670 -0.00121 D11 2.09677 0.00000 0.00000 -0.00720 -0.00720 2.08957 D12 -2.15551 -0.00001 0.00000 -0.00710 -0.00710 -2.16262 D13 -2.08514 0.00000 0.00000 -0.00696 -0.00696 -2.09210 D14 0.00614 0.00000 0.00000 -0.00746 -0.00747 -0.00132 D15 2.03704 0.00000 0.00000 -0.00737 -0.00737 2.02968 D16 2.16721 -0.00001 0.00000 -0.00689 -0.00689 2.16032 D17 -2.02469 0.00000 0.00000 -0.00739 -0.00740 -2.03209 D18 0.00621 -0.00001 0.00000 -0.00730 -0.00730 -0.00109 D19 0.59466 0.00000 0.00000 -0.00541 -0.00541 0.58924 D20 -1.60164 -0.00003 0.00000 -0.00551 -0.00551 -1.60715 D21 2.62198 -0.00002 0.00000 -0.00531 -0.00531 2.61667 D22 -2.72166 0.00000 0.00000 -0.00150 -0.00150 -2.72315 D23 0.58885 0.00000 0.00000 -0.00118 -0.00118 0.58767 D24 0.02070 -0.00002 0.00000 -0.00143 -0.00143 0.01926 D25 -2.95198 -0.00003 0.00000 -0.00112 -0.00112 -2.95310 D26 1.77603 -0.00003 0.00000 -0.00310 -0.00310 1.77293 D27 -1.19664 -0.00003 0.00000 -0.00278 -0.00278 -1.19943 D28 0.30208 0.00000 0.00000 -0.00271 -0.00271 0.29937 D29 -2.01429 -0.00001 0.00000 0.00297 0.00297 -2.01132 D30 2.42086 0.00000 0.00000 -0.00136 -0.00137 2.41949 D31 0.10449 -0.00002 0.00000 0.00432 0.00431 0.10880 D32 -1.75743 0.00002 0.00000 -0.00190 -0.00190 -1.75933 D33 2.20938 0.00001 0.00000 0.00378 0.00378 2.21316 D34 0.55776 0.00002 0.00000 0.00532 0.00531 0.56307 D35 -1.54942 0.00001 0.00000 0.00579 0.00579 -1.54363 D36 2.71755 0.00001 0.00000 0.00580 0.00580 2.72335 D37 -2.96870 0.00001 0.00000 0.00469 0.00469 -2.96401 D38 1.20731 0.00000 0.00000 0.00517 0.00517 1.21248 D39 -0.80891 0.00000 0.00000 0.00518 0.00518 -0.80373 D40 -1.62513 0.00000 0.00000 0.00526 0.00526 -1.61987 D41 2.55088 0.00000 0.00000 0.00574 0.00574 2.55661 D42 0.53466 0.00000 0.00000 0.00575 0.00574 0.54040 D43 -0.58647 -0.00002 0.00000 -0.00127 -0.00126 -0.58773 D44 2.72482 -0.00002 0.00000 -0.00146 -0.00146 2.72336 D45 2.95417 0.00001 0.00000 -0.00035 -0.00035 2.95383 D46 -0.01773 0.00001 0.00000 -0.00054 -0.00054 -0.01827 D47 1.20172 0.00002 0.00000 -0.00209 -0.00209 1.19962 D48 -1.77019 0.00001 0.00000 -0.00229 -0.00229 -1.77248 D49 2.00872 0.00003 0.00000 0.00313 0.00313 2.01185 D50 -0.11243 0.00003 0.00000 0.00402 0.00402 -0.10841 D51 -2.21566 -0.00001 0.00000 0.00262 0.00262 -2.21304 D52 -0.40923 0.00001 0.00000 0.00354 0.00355 -0.40568 D53 0.34493 -0.00001 0.00000 0.00778 0.00778 0.35271 D54 0.00038 0.00001 0.00000 -0.00083 -0.00083 -0.00044 D55 2.97299 0.00001 0.00000 -0.00065 -0.00065 2.97234 D56 -2.97302 0.00001 0.00000 -0.00045 -0.00045 -2.97347 D57 -0.00041 0.00001 0.00000 -0.00027 -0.00027 -0.00068 D58 0.00083 0.00000 0.00000 -0.00091 -0.00091 -0.00008 D59 2.65009 0.00001 0.00000 -0.00170 -0.00170 2.64838 D60 -2.64642 0.00000 0.00000 -0.00172 -0.00172 -2.64814 D61 0.00284 0.00001 0.00000 -0.00251 -0.00251 0.00033 D62 -3.12653 0.00000 0.00000 0.00077 0.00077 -3.12576 D63 0.00498 0.00000 0.00000 0.00082 0.00082 0.00580 D64 -0.44561 0.00000 0.00000 0.00145 0.00145 -0.44416 D65 2.68591 0.00000 0.00000 0.00150 0.00150 2.68740 D66 -1.93431 0.00001 0.00000 -0.00114 -0.00114 -1.93545 D67 1.76179 0.00001 0.00000 -0.00199 -0.00198 1.75981 D68 3.12521 0.00000 0.00000 0.00039 0.00039 3.12559 D69 -0.00638 0.00000 0.00000 0.00072 0.00072 -0.00566 D70 0.44267 0.00001 0.00000 0.00106 0.00106 0.44372 D71 -2.68892 0.00001 0.00000 0.00139 0.00139 -2.68752 D72 1.93637 -0.00004 0.00000 -0.00155 -0.00156 1.93481 D73 1.26211 0.00001 0.00000 -0.00514 -0.00514 1.25697 D74 -1.75768 -0.00003 0.00000 -0.00237 -0.00238 -1.76006 D75 -2.43194 0.00002 0.00000 -0.00597 -0.00596 -2.43790 D76 0.00949 0.00000 0.00000 -0.00021 -0.00021 0.00929 D77 -3.12418 0.00000 0.00000 0.00006 0.00006 -3.12412 D78 -0.00898 0.00000 0.00000 -0.00036 -0.00036 -0.00934 D79 3.12464 0.00000 0.00000 -0.00032 -0.00032 3.12431 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013176 0.001800 NO RMS Displacement 0.003393 0.001200 NO Predicted change in Energy=-1.056402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481516 0.613492 0.333997 2 6 0 0.352643 -0.009898 -0.413231 3 6 0 0.166002 2.691180 -0.220386 4 6 0 1.376375 2.128856 0.443014 5 1 0 1.487413 0.169748 1.369000 6 1 0 2.459502 0.330633 -0.138433 7 1 0 1.330076 2.417088 1.530657 8 1 0 2.301898 2.608146 0.026489 9 6 0 -0.917169 0.560267 -0.356761 10 1 0 -1.815112 -0.046936 -0.547635 11 6 0 -1.013310 1.950643 -0.257775 12 1 0 -1.987662 2.449963 -0.370511 13 1 0 0.131037 3.788372 -0.321470 14 1 0 0.466966 -1.076083 -0.669035 15 6 0 0.823928 2.223621 -2.226349 16 6 0 0.920290 0.822001 -2.326650 17 6 0 -0.226859 0.365202 -3.159213 18 6 0 -0.382751 2.633306 -2.997024 19 1 0 1.655677 2.918807 -2.087231 20 1 0 1.840352 0.233961 -2.279058 21 8 0 -0.615113 -0.717527 -3.567557 22 8 0 -0.918814 3.699931 -3.251465 23 8 0 -0.993716 1.484815 -3.538163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490409 0.000000 3 C 2.520854 2.714378 0.000000 4 C 1.522914 2.521002 1.490407 0.000000 5 H 1.126132 2.120453 3.260352 2.169766 0.000000 6 H 1.122343 2.151820 3.292270 2.178267 1.800887 7 H 2.169766 3.259499 2.120459 1.126138 2.258633 8 H 2.178585 3.293494 2.151719 1.122410 2.900260 9 C 2.496732 1.393090 2.394296 2.891446 2.985426 10 H 3.475802 2.172234 3.395466 3.987612 3.824541 11 C 2.891768 2.394518 1.393043 2.496690 3.474420 12 H 3.988002 3.395552 2.172324 3.475871 4.505711 13 H 3.511879 3.805835 1.102393 2.211176 4.218043 14 H 2.211346 1.102386 3.805803 3.512166 2.597498 15 C 3.095208 2.915153 2.162259 2.727577 4.193464 16 C 2.727177 2.162279 2.915327 3.096276 3.795377 17 C 3.896500 2.831421 3.768451 4.319361 4.845786 18 C 4.318663 3.768729 2.830936 3.896519 5.350589 19 H 3.347708 3.616280 2.399178 2.665365 4.419408 20 H 2.664744 2.398761 3.616559 3.348966 3.665653 21 O 4.624888 3.374472 4.840762 5.305902 5.438516 22 O 5.305020 4.840972 3.373699 4.624430 6.292918 23 O 4.677564 3.716457 3.715899 4.677808 5.653817 6 7 8 9 10 6 H 0.000000 7 H 2.900820 0.000000 8 H 2.288909 1.800961 0.000000 9 C 3.391505 3.472785 3.834460 0.000000 10 H 4.310723 4.503656 4.932429 1.100650 0.000000 11 C 3.833940 2.984546 3.391713 1.397207 2.171918 12 H 4.931804 3.823991 4.310795 2.171888 2.509114 13 H 4.172674 2.597785 2.495325 3.394208 4.306766 14 H 2.496115 4.217327 4.174239 2.165868 2.506344 15 C 3.258512 3.795880 2.721679 3.048529 3.864977 16 C 2.720094 4.194168 3.261353 2.706515 3.376739 17 C 4.042629 5.350623 4.644794 2.892805 3.084274 18 C 4.642440 4.845660 4.043465 3.399130 3.903187 19 H 3.338052 3.666994 2.232022 3.895738 4.817921 20 H 2.230463 4.420446 3.341455 3.377221 4.054521 21 O 4.723429 6.292960 5.699668 3.468891 3.318074 22 O 5.697031 5.438004 4.723343 4.270458 4.706704 23 O 4.981467 5.653501 4.982940 3.313905 3.458932 11 12 13 14 15 11 C 0.000000 12 H 1.100633 0.000000 13 H 2.165833 2.506517 0.000000 14 H 3.394322 4.306660 4.888412 0.000000 15 C 2.706519 3.376449 2.560685 3.666156 0.000000 16 C 3.048423 3.864315 3.666473 2.560451 1.408505 17 C 3.398598 3.901733 4.460826 2.959676 2.329831 18 C 2.892597 3.083493 2.959179 4.461067 1.489247 19 H 3.377534 4.054733 2.489695 4.402665 1.092906 20 H 3.895634 4.817355 4.403151 2.488891 2.234870 21 O 4.269935 4.705102 5.603297 3.114624 3.538365 22 O 3.468591 3.317341 3.113660 5.603538 2.503498 23 O 3.313355 3.457378 4.113217 4.113840 2.360195 16 17 18 19 20 16 C 0.000000 17 C 1.489220 0.000000 18 C 2.329838 2.279234 0.000000 19 H 2.234885 3.348729 2.250428 0.000000 20 H 1.092964 2.250613 3.348809 2.698017 0.000000 21 O 2.503488 1.220568 3.406990 4.535501 2.931700 22 O 3.538371 3.407012 1.220570 2.931485 4.535584 23 O 2.360192 1.408973 1.408951 3.343774 3.343938 21 22 23 21 O 0.000000 22 O 4.439153 0.000000 23 O 2.234841 2.234848 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 -2.401180 0.761375 -0.516690 2 6 0 -1.303672 1.357411 0.296659 3 6 0 -1.303497 -1.356967 0.297205 4 6 0 -2.401680 -0.761538 -0.515674 5 1 0 -3.376092 1.129842 -0.090131 6 1 0 -2.351103 1.143450 -1.570809 7 1 0 -3.376276 -1.128790 -0.087333 8 1 0 -2.353007 -1.145457 -1.569258 9 6 0 -0.846726 0.698974 1.436116 10 1 0 -0.350487 1.255215 2.245914 11 6 0 -0.846352 -0.698232 1.436353 12 1 0 -0.349264 -1.253899 2.246002 13 1 0 -1.153505 -2.444017 0.191874 14 1 0 -1.153498 2.444395 0.190973 15 6 0 0.277123 -0.704109 -1.025966 16 6 0 0.277433 0.704396 -1.025887 17 6 0 1.467270 1.139462 -0.243083 18 6 0 1.466861 -1.139771 -0.243292 19 1 0 -0.142518 -1.348764 -1.802345 20 1 0 -0.142237 1.349253 -1.802163 21 8 0 1.950130 2.219292 0.057917 22 8 0 1.949175 -2.219861 0.057658 23 8 0 2.155009 -0.000335 0.218528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577832 0.8580530 0.6509408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6206933549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 0.000008 0.000283 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515046281654E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000046800 0.000009538 0.000116170 2 6 -0.000047890 -0.000004566 -0.000091221 3 6 -0.000017160 0.000119087 -0.000060059 4 6 0.000024198 -0.000008567 0.000072731 5 1 0.000008372 -0.000014301 0.000002892 6 1 0.000046685 -0.000027228 -0.000023295 7 1 0.000009956 0.000017853 -0.000001293 8 1 0.000016784 -0.000018762 -0.000003500 9 6 -0.000014293 -0.000081435 0.000001686 10 1 0.000000522 0.000025247 -0.000012351 11 6 -0.000002677 -0.000009723 0.000004045 12 1 0.000001068 -0.000011535 0.000005665 13 1 -0.000036265 -0.000009138 -0.000010933 14 1 -0.000031679 0.000004478 0.000023383 15 6 -0.000031943 0.000008193 -0.000018226 16 6 0.000013196 -0.000003512 0.000022321 17 6 0.000005096 0.000004279 -0.000013036 18 6 -0.000005626 -0.000004157 0.000018538 19 1 0.000024497 -0.000000500 0.000001792 20 1 -0.000013190 0.000015108 -0.000038048 21 8 -0.000003011 0.000002906 0.000008432 22 8 0.000002256 -0.000005395 -0.000003524 23 8 0.000004305 -0.000007870 -0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119087 RMS 0.000032223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108129 RMS 0.000017099 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 34 35 37 38 39 40 41 42 44 46 47 48 49 50 51 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 0 0 0 Eigenvalues --- -0.13824 0.00096 0.00409 0.00754 0.01032 Eigenvalues --- 0.01130 0.01352 0.01485 0.01797 0.02196 Eigenvalues --- 0.02283 0.02478 0.02947 0.03351 0.03613 Eigenvalues --- 0.03945 0.03996 0.04217 0.04408 0.04582 Eigenvalues --- 0.04610 0.05046 0.05433 0.05859 0.06019 Eigenvalues --- 0.06264 0.06703 0.07447 0.08212 0.08531 Eigenvalues --- 0.09148 0.09700 0.10974 0.11997 0.12441 Eigenvalues --- 0.13623 0.16338 0.16750 0.22495 0.27314 Eigenvalues --- 0.28734 0.29481 0.30610 0.31642 0.31901 Eigenvalues --- 0.32020 0.32217 0.32539 0.33458 0.34529 Eigenvalues --- 0.35098 0.36718 0.37840 0.39568 0.40368 Eigenvalues --- 0.42508 0.45649 0.48277 0.50184 0.62544 Eigenvalues --- 0.72558 1.19060 1.20268 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.34037 0.31954 0.28042 0.27484 0.24428 R16 D72 A47 D60 D65 1 0.20459 -0.20238 0.19488 -0.18705 0.18405 RFO step: Lambda0=4.449701191D-09 Lambda=-2.86900801D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040474 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81647 0.00010 0.00000 0.00025 0.00025 2.81671 R2 2.87789 0.00005 0.00000 0.00014 0.00014 2.87803 R3 2.12808 0.00001 0.00000 -0.00001 -0.00001 2.12807 R4 2.12092 0.00005 0.00000 0.00015 0.00015 2.12107 R5 2.63256 -0.00001 0.00000 -0.00008 -0.00008 2.63248 R6 2.08321 -0.00001 0.00000 -0.00005 -0.00005 2.08316 R7 4.53300 0.00001 0.00000 0.00051 0.00051 4.53351 R8 2.81646 0.00011 0.00000 0.00020 0.00020 2.81666 R9 2.63247 0.00003 0.00000 0.00006 0.00006 2.63253 R10 2.08322 -0.00001 0.00000 -0.00005 -0.00005 2.08317 R11 4.53379 -0.00001 0.00000 0.00001 0.00001 4.53380 R12 2.12809 0.00000 0.00000 -0.00002 -0.00002 2.12807 R13 2.12105 0.00001 0.00000 0.00001 0.00001 2.12106 R14 4.21496 0.00003 0.00000 0.00274 0.00274 4.21770 R15 2.07993 -0.00001 0.00000 -0.00004 -0.00004 2.07989 R16 2.64034 0.00002 0.00000 0.00005 0.00005 2.64039 R17 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R18 2.66169 0.00001 0.00000 -0.00005 -0.00005 2.66164 R19 2.81427 0.00000 0.00000 -0.00004 -0.00004 2.81423 R20 2.06529 0.00002 0.00000 0.00001 0.00001 2.06531 R21 2.81422 0.00000 0.00000 0.00003 0.00003 2.81425 R22 2.06540 -0.00001 0.00000 -0.00013 -0.00013 2.06527 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66257 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R26 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 A1 1.98209 -0.00001 0.00000 -0.00010 -0.00010 1.98199 A2 1.87542 0.00000 0.00000 0.00001 0.00001 1.87543 A3 1.92149 -0.00001 0.00000 -0.00004 -0.00004 1.92146 A4 1.90356 0.00001 0.00000 0.00014 0.00014 1.90370 A5 1.91885 0.00001 0.00000 0.00010 0.00010 1.91895 A6 1.85771 0.00000 0.00000 -0.00011 -0.00011 1.85760 A7 2.09311 0.00001 0.00000 -0.00006 -0.00006 2.09305 A8 2.02898 0.00001 0.00000 0.00014 0.00014 2.02913 A9 1.44818 0.00000 0.00000 0.00041 0.00041 1.44860 A10 2.09413 -0.00002 0.00000 -0.00020 -0.00020 2.09394 A11 2.15945 0.00000 0.00000 -0.00019 -0.00019 2.15926 A12 1.42378 0.00001 0.00000 0.00013 0.00013 1.42391 A13 2.09311 -0.00002 0.00000 -0.00008 -0.00008 2.09303 A14 2.02872 0.00003 0.00000 0.00047 0.00047 2.02919 A15 1.44839 0.00001 0.00000 -0.00005 -0.00005 1.44834 A16 2.09414 -0.00001 0.00000 -0.00029 -0.00029 2.09384 A17 2.15940 -0.00001 0.00000 -0.00004 -0.00004 2.15936 A18 1.42419 0.00001 0.00000 0.00005 0.00005 1.42424 A19 1.98191 -0.00001 0.00000 0.00007 0.00007 1.98198 A20 1.90356 0.00001 0.00000 0.00012 0.00012 1.90368 A21 1.91921 -0.00001 0.00000 -0.00022 -0.00022 1.91899 A22 1.87543 0.00001 0.00000 -0.00007 -0.00007 1.87536 A23 1.92129 0.00001 0.00000 0.00008 0.00008 1.92137 A24 1.85774 0.00000 0.00000 0.00003 0.00003 1.85777 A25 1.74469 -0.00001 0.00000 -0.00057 -0.00057 1.74412 A26 2.10693 0.00002 0.00000 0.00023 0.00023 2.10716 A27 2.06334 0.00000 0.00000 -0.00008 -0.00008 2.06326 A28 2.10033 -0.00002 0.00000 -0.00017 -0.00017 2.10015 A29 2.06309 0.00002 0.00000 0.00016 0.00016 2.06325 A30 2.10717 0.00000 0.00000 0.00001 0.00001 2.10718 A31 2.10030 -0.00002 0.00000 -0.00019 -0.00019 2.10012 A32 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A33 2.20183 0.00000 0.00000 -0.00008 -0.00008 2.20174 A34 2.10311 0.00001 0.00000 0.00023 0.00023 2.10334 A35 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.20171 0.00002 0.00000 0.00015 0.00015 2.20186 A37 2.10337 -0.00001 0.00000 -0.00013 -0.00013 2.10324 A38 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35203 A39 1.90273 0.00001 0.00000 -0.00001 -0.00001 1.90272 A40 2.02838 0.00000 0.00000 0.00001 0.00001 2.02840 A41 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A42 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A43 2.02842 -0.00001 0.00000 -0.00003 -0.00003 2.02840 A44 1.12204 0.00000 0.00000 0.00004 0.00004 1.12209 A45 0.96437 0.00002 0.00000 -0.00028 -0.00028 0.96409 A46 1.12240 -0.00001 0.00000 -0.00012 -0.00012 1.12228 A47 1.82569 0.00002 0.00000 -0.00017 -0.00017 1.82553 A48 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.56123 -0.00001 0.00000 -0.00080 -0.00080 -0.56203 D2 2.96514 0.00001 0.00000 -0.00045 -0.00045 2.96469 D3 1.62165 -0.00001 0.00000 -0.00078 -0.00078 1.62086 D4 1.54558 0.00000 0.00000 -0.00069 -0.00069 1.54490 D5 -1.21123 0.00001 0.00000 -0.00034 -0.00034 -1.21157 D6 -2.55473 0.00000 0.00000 -0.00067 -0.00067 -2.55540 D7 -2.72132 0.00000 0.00000 -0.00083 -0.00083 -2.72215 D8 0.80506 0.00001 0.00000 -0.00049 -0.00049 0.80457 D9 -0.53844 0.00000 0.00000 -0.00082 -0.00082 -0.53926 D10 -0.00121 0.00000 0.00000 0.00093 0.00093 -0.00028 D11 2.08957 0.00001 0.00000 0.00097 0.00097 2.09054 D12 -2.16262 0.00000 0.00000 0.00094 0.00094 -2.16167 D13 -2.09210 -0.00001 0.00000 0.00089 0.00089 -2.09122 D14 -0.00132 0.00000 0.00000 0.00093 0.00093 -0.00039 D15 2.02968 0.00000 0.00000 0.00091 0.00091 2.03058 D16 2.16032 -0.00002 0.00000 0.00088 0.00088 2.16120 D17 -2.03209 -0.00001 0.00000 0.00092 0.00092 -2.03116 D18 -0.00109 -0.00002 0.00000 0.00090 0.00090 -0.00019 D19 0.58924 -0.00001 0.00000 0.00052 0.00052 0.58977 D20 -1.60715 0.00001 0.00000 0.00060 0.00060 -1.60655 D21 2.61667 -0.00001 0.00000 0.00045 0.00045 2.61712 D22 -2.72315 0.00000 0.00000 -0.00001 -0.00001 -2.72316 D23 0.58767 0.00001 0.00000 0.00016 0.00016 0.58783 D24 0.01926 -0.00001 0.00000 -0.00029 -0.00029 0.01897 D25 -2.95310 0.00000 0.00000 -0.00012 -0.00012 -2.95322 D26 1.77293 0.00000 0.00000 -0.00040 -0.00040 1.77253 D27 -1.19943 0.00001 0.00000 -0.00023 -0.00023 -1.19966 D28 0.29937 0.00000 0.00000 0.00031 0.00031 0.29967 D29 -2.01132 -0.00001 0.00000 0.00007 0.00007 -2.01125 D30 2.41949 0.00001 0.00000 0.00048 0.00048 2.41997 D31 0.10880 0.00000 0.00000 0.00024 0.00024 0.10904 D32 -1.75933 0.00000 0.00000 0.00028 0.00028 -1.75905 D33 2.21316 -0.00001 0.00000 0.00004 0.00004 2.21321 D34 0.56307 0.00000 0.00000 -0.00066 -0.00066 0.56241 D35 -1.54363 -0.00001 0.00000 -0.00081 -0.00081 -1.54444 D36 2.72335 -0.00002 0.00000 -0.00085 -0.00085 2.72250 D37 -2.96401 0.00000 0.00000 -0.00048 -0.00048 -2.96449 D38 1.21248 -0.00001 0.00000 -0.00063 -0.00063 1.21185 D39 -0.80373 -0.00002 0.00000 -0.00066 -0.00066 -0.80440 D40 -1.61987 0.00001 0.00000 -0.00056 -0.00056 -1.62043 D41 2.55661 0.00000 0.00000 -0.00071 -0.00071 2.55591 D42 0.54040 -0.00001 0.00000 -0.00075 -0.00075 0.53966 D43 -0.58773 -0.00001 0.00000 -0.00002 -0.00002 -0.58775 D44 2.72336 0.00000 0.00000 0.00008 0.00008 2.72344 D45 2.95383 -0.00002 0.00000 -0.00038 -0.00038 2.95345 D46 -0.01827 -0.00001 0.00000 -0.00028 -0.00028 -0.01855 D47 1.19962 -0.00002 0.00000 -0.00019 -0.00019 1.19943 D48 -1.77248 0.00000 0.00000 -0.00009 -0.00009 -1.77257 D49 2.01185 -0.00001 0.00000 -0.00001 -0.00001 2.01183 D50 -0.10841 0.00001 0.00000 0.00014 0.00014 -0.10828 D51 -2.21304 0.00002 0.00000 0.00047 0.00047 -2.21258 D52 -0.40568 0.00000 0.00000 -0.00042 -0.00042 -0.40609 D53 0.35271 -0.00001 0.00000 -0.00072 -0.00072 0.35199 D54 -0.00044 0.00001 0.00000 0.00028 0.00028 -0.00016 D55 2.97234 0.00000 0.00000 0.00020 0.00020 2.97255 D56 -2.97347 0.00001 0.00000 0.00041 0.00041 -2.97306 D57 -0.00068 0.00000 0.00000 0.00033 0.00033 -0.00035 D58 -0.00008 0.00001 0.00000 0.00002 0.00002 -0.00006 D59 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 D60 -2.64814 0.00001 0.00000 -0.00038 -0.00038 -2.64852 D61 0.00033 0.00000 0.00000 -0.00041 -0.00041 -0.00008 D62 -3.12576 0.00000 0.00000 -0.00001 -0.00001 -3.12577 D63 0.00580 -0.00001 0.00000 -0.00008 -0.00008 0.00572 D64 -0.44416 0.00000 0.00000 0.00027 0.00027 -0.44389 D65 2.68740 -0.00001 0.00000 0.00020 0.00020 2.68760 D66 -1.93545 -0.00001 0.00000 0.00010 0.00010 -1.93534 D67 1.75981 -0.00001 0.00000 -0.00028 -0.00028 1.75952 D68 3.12559 0.00001 0.00000 0.00021 0.00021 3.12580 D69 -0.00566 0.00000 0.00000 0.00004 0.00004 -0.00562 D70 0.44372 0.00000 0.00000 0.00014 0.00014 0.44387 D71 -2.68752 -0.00001 0.00000 -0.00003 -0.00003 -2.68755 D72 1.93481 0.00002 0.00000 0.00031 0.00031 1.93512 D73 1.25697 0.00001 0.00000 0.00068 0.00068 1.25765 D74 -1.76006 0.00002 0.00000 0.00033 0.00033 -1.75973 D75 -2.43790 0.00001 0.00000 0.00070 0.00070 -2.43720 D76 0.00929 0.00000 0.00000 -0.00009 -0.00009 0.00920 D77 -3.12412 -0.00001 0.00000 -0.00022 -0.00022 -3.12434 D78 -0.00934 0.00000 0.00000 0.00010 0.00010 -0.00924 D79 3.12431 0.00000 0.00000 0.00005 0.00005 3.12436 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.412247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481433 0.613354 0.334437 2 6 0 0.352745 -0.009941 -0.413410 3 6 0 0.166060 2.691247 -0.220433 4 6 0 1.376571 2.128850 0.442887 5 1 0 1.486600 0.169817 1.369527 6 1 0 2.459682 0.329979 -0.137323 7 1 0 1.330646 2.417652 1.530383 8 1 0 2.302152 2.607595 0.025853 9 6 0 -0.917066 0.560145 -0.357101 10 1 0 -1.815064 -0.046808 -0.548392 11 6 0 -1.013176 1.950532 -0.257872 12 1 0 -1.987602 2.449713 -0.370552 13 1 0 0.130644 3.788377 -0.321711 14 1 0 0.466941 -1.076095 -0.669293 15 6 0 0.823989 2.223831 -2.226483 16 6 0 0.920504 0.822247 -2.326786 17 6 0 -0.226837 0.365284 -3.159020 18 6 0 -0.382962 2.633365 -2.996775 19 1 0 1.655718 2.919035 -2.087279 20 1 0 1.840516 0.234235 -2.279494 21 8 0 -0.615164 -0.717524 -3.567082 22 8 0 -0.919259 3.699905 -3.251070 23 8 0 -0.993904 1.484793 -3.537801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490540 0.000000 3 C 2.521057 2.714500 0.000000 4 C 1.522986 2.521089 1.490510 0.000000 5 H 1.126128 2.120567 3.260277 2.169926 0.000000 6 H 1.122421 2.151965 3.292901 2.178465 1.800872 7 H 2.169911 3.260035 2.120488 1.126127 2.258973 8 H 2.178486 3.293120 2.151870 1.122415 2.900577 9 C 2.496769 1.393050 2.394460 2.891641 2.985165 10 H 3.475931 2.172320 3.395491 3.987813 3.824438 11 C 2.891704 2.394449 1.393075 2.496748 3.473939 12 H 3.987911 3.395432 2.172357 3.475960 4.505095 13 H 3.512255 3.805911 1.102364 2.211555 4.218161 14 H 2.211539 1.102361 3.805900 3.512270 2.597843 15 C 3.095833 2.915312 2.162310 2.727619 4.193962 16 C 2.727707 2.162382 2.915316 3.096174 3.795901 17 C 3.896661 2.831093 3.768258 4.319123 4.845804 18 C 4.318957 3.768569 2.830698 3.896379 5.350601 19 H 3.348321 3.616418 2.399184 2.665344 4.419990 20 H 2.665577 2.399032 3.616689 3.349054 3.666710 21 O 4.624803 3.373895 4.840465 5.305535 5.438281 22 O 5.305279 4.840792 3.373436 4.624324 6.292821 23 O 4.677705 3.716115 3.715640 4.677589 5.653665 6 7 8 9 10 6 H 0.000000 7 H 2.900749 0.000000 8 H 2.288881 1.800975 0.000000 9 C 3.391711 3.473491 3.834329 0.000000 10 H 4.310963 4.504482 4.932249 1.100629 0.000000 11 C 3.834249 2.984888 3.391700 1.397234 2.171818 12 H 4.932140 3.824311 4.310923 2.171796 2.508787 13 H 4.173600 2.597911 2.496096 3.394177 4.306485 14 H 2.496207 4.217917 4.173823 2.165691 2.506311 15 C 3.259870 3.795827 2.721261 3.048559 3.864762 16 C 2.721239 4.194196 3.260572 2.706477 3.376577 17 C 4.043425 5.350558 4.644047 2.892255 3.083450 18 C 4.643563 4.845425 4.043116 3.398734 3.902412 19 H 3.339446 3.666679 2.231637 3.895780 4.817751 20 H 2.231911 4.420682 3.340744 3.377287 4.054499 21 O 4.723895 6.292825 5.698802 3.468077 3.316943 22 O 5.698163 5.437696 4.723226 4.270030 4.705825 23 O 4.982379 5.653339 4.982400 3.313266 3.457842 11 12 13 14 15 11 C 0.000000 12 H 1.100630 0.000000 13 H 2.165658 2.506267 0.000000 14 H 3.394184 4.306431 4.888456 0.000000 15 C 2.706528 3.376469 2.560604 3.666310 0.000000 16 C 3.048368 3.864269 3.666351 2.560606 1.408479 17 C 3.398236 3.901371 4.460459 2.959331 2.329820 18 C 2.892235 3.083123 2.958685 4.460897 1.489228 19 H 3.377532 4.054774 2.489747 4.402833 1.092913 20 H 3.895663 4.817353 4.403238 2.489260 2.234867 21 O 4.269404 4.704549 5.602840 3.113953 3.538352 22 O 3.468193 3.316884 3.113081 5.603329 2.503495 23 O 3.312887 3.456873 4.112706 4.113460 2.360184 16 17 18 19 20 16 C 0.000000 17 C 1.489235 0.000000 18 C 2.329819 2.279231 0.000000 19 H 2.234821 3.348774 2.250557 0.000000 20 H 1.092894 2.250486 3.348757 2.698008 0.000000 21 O 2.503499 1.220568 3.406997 4.535558 2.931568 22 O 3.538353 3.406996 1.220568 2.931667 4.535547 23 O 2.360187 1.408960 1.408963 3.343884 3.343826 21 22 23 21 O 0.000000 22 O 4.439146 0.000000 23 O 2.234839 2.234840 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 -2.401663 0.761185 -0.516135 2 6 0 -1.303617 1.357313 0.296658 3 6 0 -1.303185 -1.357187 0.297238 4 6 0 -2.401541 -0.761801 -0.515628 5 1 0 -3.376358 1.129252 -0.088748 6 1 0 -2.352523 1.143767 -1.570197 7 1 0 -3.376014 -1.129720 -0.087610 8 1 0 -2.352538 -1.145114 -1.569423 9 6 0 -0.846281 0.699008 1.435985 10 1 0 -0.349587 1.255077 2.245594 11 6 0 -0.845958 -0.698226 1.436261 12 1 0 -0.348713 -1.253711 2.245933 13 1 0 -1.152715 -2.444171 0.192215 14 1 0 -1.153479 2.444285 0.191053 15 6 0 0.277249 -0.704234 -1.026190 16 6 0 0.277318 0.704245 -1.026232 17 6 0 1.466971 1.139583 -0.243271 18 6 0 1.466899 -1.139648 -0.243281 19 1 0 -0.142484 -1.348957 -1.802473 20 1 0 -0.142248 1.349051 -1.802510 21 8 0 1.949494 2.219526 0.057861 22 8 0 1.949349 -2.219621 0.057863 23 8 0 2.154845 -0.000054 0.218492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577720 0.8581364 0.6509837 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6250620301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000042 -0.000064 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515047710834E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.000009736 0.000002962 0.000022445 2 6 0.000020374 0.000006749 -0.000011414 3 6 -0.000029396 -0.000002097 -0.000023215 4 6 -0.000012827 -0.000015398 0.000028409 5 1 -0.000002387 -0.000001155 -0.000001636 6 1 -0.000005976 0.000001765 -0.000014100 7 1 0.000010860 0.000004153 -0.000000964 8 1 0.000003687 -0.000003142 -0.000001369 9 6 0.000000526 -0.000006249 0.000010037 10 1 -0.000000502 0.000001489 -0.000010229 11 6 0.000020061 0.000009839 0.000004600 12 1 0.000000800 0.000002319 0.000003758 13 1 0.000005259 0.000003444 0.000010459 14 1 -0.000002218 -0.000006015 0.000015495 15 6 -0.000013456 -0.000005290 -0.000005505 16 6 -0.000025447 -0.000000124 -0.000000910 17 6 0.000002585 0.000003913 -0.000003042 18 6 -0.000000883 -0.000002779 -0.000003232 19 1 0.000010590 0.000005812 -0.000009441 20 1 0.000027942 -0.000001768 -0.000008647 21 8 -0.000000611 -0.000000314 0.000000262 22 8 0.000000565 0.000000346 -0.000000712 23 8 0.000000191 0.000001540 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029396 RMS 0.000010410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022937 RMS 0.000005068 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 34 35 37 38 39 40 41 42 44 46 47 48 49 50 51 52 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 0 0 0 0 Eigenvalues --- -0.13704 0.00005 0.00405 0.00737 0.01028 Eigenvalues --- 0.01128 0.01350 0.01488 0.01814 0.02186 Eigenvalues --- 0.02270 0.02483 0.02938 0.03349 0.03604 Eigenvalues --- 0.03968 0.04036 0.04204 0.04408 0.04576 Eigenvalues --- 0.04606 0.05040 0.05435 0.05856 0.06017 Eigenvalues --- 0.06264 0.06719 0.07451 0.08148 0.08495 Eigenvalues --- 0.09142 0.09698 0.10996 0.11870 0.12429 Eigenvalues --- 0.13646 0.16275 0.16750 0.22493 0.27284 Eigenvalues --- 0.28738 0.29506 0.30636 0.31639 0.31916 Eigenvalues --- 0.32024 0.32217 0.32540 0.33458 0.34561 Eigenvalues --- 0.35100 0.36737 0.37844 0.39572 0.40359 Eigenvalues --- 0.42488 0.45643 0.48310 0.50192 0.62576 Eigenvalues --- 0.72557 1.19060 1.20268 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.34015 0.31885 0.28066 0.27815 0.24421 R16 D72 A47 D60 D65 1 0.20374 -0.20171 0.19474 -0.18737 0.18467 RFO step: Lambda0=2.125735921D-09 Lambda=-5.55704779D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00837209 RMS(Int)= 0.00005848 Iteration 2 RMS(Cart)= 0.00006386 RMS(Int)= 0.00001975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 -0.00001 0.00000 -0.00095 -0.00098 2.81573 R2 2.87803 -0.00001 0.00000 -0.00086 -0.00086 2.87717 R3 2.12807 0.00000 0.00000 0.00017 0.00017 2.12824 R4 2.12107 0.00000 0.00000 -0.00071 -0.00068 2.12039 R5 2.63248 0.00000 0.00000 0.00029 0.00029 2.63277 R6 2.08316 0.00000 0.00000 0.00011 0.00011 2.08327 R7 4.53351 0.00001 0.00000 0.00500 0.00500 4.53851 R8 2.81666 0.00001 0.00000 -0.00002 -0.00001 2.81665 R9 2.63253 -0.00002 0.00000 -0.00081 -0.00079 2.63174 R10 2.08317 0.00000 0.00000 0.00029 0.00029 2.08345 R11 4.53380 0.00001 0.00000 0.00120 0.00119 4.53499 R12 2.12807 0.00000 0.00000 -0.00013 -0.00013 2.12794 R13 2.12106 0.00000 0.00000 0.00029 0.00029 2.12134 R14 4.21770 0.00000 0.00000 0.02678 0.02679 4.24449 R15 2.07989 0.00000 0.00000 0.00014 0.00014 2.08003 R16 2.64039 0.00001 0.00000 0.00018 0.00020 2.64059 R17 2.07989 0.00000 0.00000 0.00004 0.00004 2.07993 R18 2.66164 0.00000 0.00000 -0.00006 -0.00008 2.66156 R19 2.81423 0.00000 0.00000 0.00013 0.00013 2.81436 R20 2.06531 0.00001 0.00000 0.00024 0.00023 2.06554 R21 2.81425 0.00000 0.00000 -0.00004 -0.00004 2.81420 R22 2.06527 0.00002 0.00000 0.00078 0.00077 2.06604 R23 2.30654 0.00000 0.00000 0.00003 0.00003 2.30657 R24 2.66255 0.00000 0.00000 0.00003 0.00003 2.66258 R25 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R26 2.66255 0.00000 0.00000 -0.00003 -0.00003 2.66252 A1 1.98199 0.00001 0.00000 0.00014 0.00008 1.98207 A2 1.87543 0.00000 0.00000 -0.00107 -0.00104 1.87439 A3 1.92146 -0.00001 0.00000 0.00033 0.00029 1.92175 A4 1.90370 0.00000 0.00000 -0.00054 -0.00053 1.90317 A5 1.91895 0.00000 0.00000 0.00054 0.00062 1.91957 A6 1.85760 0.00001 0.00000 0.00058 0.00057 1.85817 A7 2.09305 -0.00001 0.00000 -0.00266 -0.00265 2.09040 A8 2.02913 0.00000 0.00000 -0.00004 -0.00005 2.02908 A9 1.44860 0.00001 0.00000 0.00180 0.00176 1.45036 A10 2.09394 0.00000 0.00000 0.00151 0.00151 2.09545 A11 2.15926 0.00000 0.00000 -0.00003 -0.00003 2.15923 A12 1.42391 0.00000 0.00000 0.00133 0.00136 1.42527 A13 2.09303 -0.00001 0.00000 0.00167 0.00166 2.09469 A14 2.02919 0.00000 0.00000 -0.00336 -0.00335 2.02584 A15 1.44834 0.00001 0.00000 0.00181 0.00180 1.45014 A16 2.09384 0.00001 0.00000 0.00181 0.00181 2.09566 A17 2.15936 -0.00001 0.00000 -0.00164 -0.00163 2.15772 A18 1.42424 0.00000 0.00000 -0.00184 -0.00183 1.42241 A19 1.98198 0.00000 0.00000 0.00006 0.00000 1.98198 A20 1.90368 0.00000 0.00000 0.00008 0.00009 1.90377 A21 1.91899 0.00000 0.00000 0.00022 0.00024 1.91923 A22 1.87536 0.00000 0.00000 0.00172 0.00175 1.87711 A23 1.92137 0.00000 0.00000 -0.00109 -0.00108 1.92029 A24 1.85777 0.00000 0.00000 -0.00102 -0.00103 1.85673 A25 1.74412 0.00001 0.00000 -0.00898 -0.00903 1.73509 A26 2.10716 0.00000 0.00000 -0.00020 -0.00018 2.10697 A27 2.06326 0.00000 0.00000 -0.00026 -0.00029 2.06298 A28 2.10015 0.00000 0.00000 0.00032 0.00033 2.10048 A29 2.06325 0.00000 0.00000 -0.00003 -0.00005 2.06320 A30 2.10718 0.00000 0.00000 -0.00050 -0.00049 2.10669 A31 2.10012 0.00000 0.00000 0.00054 0.00055 2.10067 A32 1.86748 0.00000 0.00000 -0.00004 -0.00003 1.86745 A33 2.20174 0.00000 0.00000 0.00024 0.00024 2.20198 A34 2.10334 0.00000 0.00000 -0.00114 -0.00113 2.10221 A35 1.86748 0.00000 0.00000 0.00003 0.00003 1.86751 A36 2.20186 0.00000 0.00000 -0.00202 -0.00204 2.19982 A37 2.10324 0.00000 0.00000 0.00086 0.00087 2.10412 A38 2.35203 0.00000 0.00000 0.00000 0.00001 2.35203 A39 1.90272 0.00000 0.00000 0.00003 0.00003 1.90275 A40 2.02840 0.00000 0.00000 -0.00003 -0.00003 2.02837 A41 2.35203 0.00000 0.00000 -0.00002 -0.00002 2.35201 A42 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A43 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A44 1.12209 0.00001 0.00000 0.00047 0.00047 1.12256 A45 0.96409 -0.00001 0.00000 -0.00370 -0.00371 0.96038 A46 1.12228 0.00001 0.00000 -0.00270 -0.00269 1.11958 A47 1.82553 0.00000 0.00000 0.00300 0.00290 1.82843 A48 1.88433 0.00000 0.00000 -0.00003 -0.00003 1.88430 D1 -0.56203 0.00000 0.00000 -0.01538 -0.01538 -0.57741 D2 2.96469 0.00000 0.00000 -0.01249 -0.01250 2.95219 D3 1.62086 0.00000 0.00000 -0.01499 -0.01500 1.60586 D4 1.54490 0.00000 0.00000 -0.01671 -0.01672 1.52818 D5 -1.21157 0.00001 0.00000 -0.01383 -0.01384 -1.22541 D6 -2.55540 0.00000 0.00000 -0.01632 -0.01634 -2.57174 D7 -2.72215 0.00000 0.00000 -0.01645 -0.01647 -2.73862 D8 0.80457 0.00001 0.00000 -0.01356 -0.01359 0.79098 D9 -0.53926 0.00000 0.00000 -0.01605 -0.01609 -0.55535 D10 -0.00028 0.00000 0.00000 0.01942 0.01942 0.01913 D11 2.09054 0.00001 0.00000 0.02170 0.02170 2.11224 D12 -2.16167 0.00000 0.00000 0.02064 0.02065 -2.14102 D13 -2.09122 0.00000 0.00000 0.02106 0.02106 -2.07016 D14 -0.00039 0.00000 0.00000 0.02335 0.02334 0.02295 D15 2.03058 0.00000 0.00000 0.02228 0.02229 2.05287 D16 2.16120 -0.00001 0.00000 0.02036 0.02033 2.18153 D17 -2.03116 0.00000 0.00000 0.02265 0.02262 -2.00854 D18 -0.00019 0.00000 0.00000 0.02158 0.02156 0.02137 D19 0.58977 0.00000 0.00000 0.01353 0.01348 0.60325 D20 -1.60655 0.00000 0.00000 0.01274 0.01273 -1.59382 D21 2.61712 0.00000 0.00000 0.01276 0.01272 2.62984 D22 -2.72316 0.00000 0.00000 0.00211 0.00209 -2.72107 D23 0.58783 0.00000 0.00000 0.00303 0.00301 0.59084 D24 0.01897 -0.00001 0.00000 -0.00128 -0.00129 0.01769 D25 -2.95322 -0.00001 0.00000 -0.00036 -0.00037 -2.95359 D26 1.77253 0.00000 0.00000 0.00175 0.00178 1.77431 D27 -1.19966 0.00000 0.00000 0.00267 0.00269 -1.19697 D28 0.29967 0.00000 0.00000 0.00698 0.00695 0.30663 D29 -2.01125 -0.00001 0.00000 -0.00682 -0.00682 -2.01808 D30 2.41997 0.00000 0.00000 0.00497 0.00493 2.42490 D31 0.10904 -0.00001 0.00000 -0.00883 -0.00885 0.10020 D32 -1.75905 0.00000 0.00000 0.00772 0.00770 -1.75135 D33 2.21321 0.00000 0.00000 -0.00607 -0.00607 2.20713 D34 0.56241 0.00000 0.00000 -0.01341 -0.01341 0.54899 D35 -1.54444 0.00000 0.00000 -0.01474 -0.01474 -1.55918 D36 2.72250 0.00000 0.00000 -0.01391 -0.01393 2.70857 D37 -2.96449 0.00000 0.00000 -0.01270 -0.01269 -2.97718 D38 1.21185 -0.00001 0.00000 -0.01403 -0.01402 1.19783 D39 -0.80440 -0.00001 0.00000 -0.01320 -0.01321 -0.81760 D40 -1.62043 0.00001 0.00000 -0.01302 -0.01302 -1.63346 D41 2.55591 0.00000 0.00000 -0.01435 -0.01435 2.54155 D42 0.53966 0.00000 0.00000 -0.01352 -0.01354 0.52612 D43 -0.58775 0.00000 0.00000 0.00110 0.00111 -0.58664 D44 2.72344 0.00000 0.00000 0.00098 0.00100 2.72444 D45 2.95345 0.00000 0.00000 0.00150 0.00150 2.95495 D46 -0.01855 0.00000 0.00000 0.00138 0.00138 -0.01716 D47 1.19943 0.00000 0.00000 0.00380 0.00380 1.20322 D48 -1.77257 0.00000 0.00000 0.00368 0.00368 -1.76889 D49 2.01183 0.00000 0.00000 -0.00585 -0.00587 2.00596 D50 -0.10828 0.00000 0.00000 -0.00876 -0.00875 -0.11703 D51 -2.21258 -0.00001 0.00000 -0.00934 -0.00935 -2.22193 D52 -0.40609 0.00000 0.00000 -0.00913 -0.00909 -0.41519 D53 0.35199 0.00000 0.00000 -0.02155 -0.02153 0.33046 D54 -0.00016 0.00000 0.00000 0.00384 0.00385 0.00369 D55 2.97255 0.00000 0.00000 0.00386 0.00386 2.97641 D56 -2.97306 0.00000 0.00000 0.00481 0.00481 -2.96825 D57 -0.00035 0.00000 0.00000 0.00482 0.00483 0.00448 D58 -0.00006 0.00000 0.00000 0.00081 0.00081 0.00075 D59 2.64838 0.00000 0.00000 -0.00116 -0.00114 2.64724 D60 -2.64852 0.00000 0.00000 0.00308 0.00308 -2.64545 D61 -0.00008 0.00000 0.00000 0.00111 0.00112 0.00104 D62 -3.12577 0.00000 0.00000 -0.00012 -0.00012 -3.12589 D63 0.00572 0.00000 0.00000 -0.00074 -0.00074 0.00498 D64 -0.44389 0.00000 0.00000 -0.00179 -0.00179 -0.44568 D65 2.68760 0.00000 0.00000 -0.00241 -0.00241 2.68519 D66 -1.93534 0.00001 0.00000 0.00341 0.00345 -1.93189 D67 1.75952 0.00001 0.00000 0.00561 0.00564 1.76516 D68 3.12580 0.00000 0.00000 -0.00026 -0.00026 3.12554 D69 -0.00562 0.00000 0.00000 -0.00063 -0.00063 -0.00625 D70 0.44387 0.00000 0.00000 0.00253 0.00253 0.44640 D71 -2.68755 0.00000 0.00000 0.00217 0.00216 -2.68539 D72 1.93512 -0.00001 0.00000 0.00469 0.00467 1.93979 D73 1.25765 0.00000 0.00000 0.01626 0.01626 1.27391 D74 -1.75973 -0.00001 0.00000 0.00212 0.00211 -1.75762 D75 -2.43720 0.00000 0.00000 0.01369 0.01371 -2.42350 D76 0.00920 0.00000 0.00000 0.00016 0.00016 0.00936 D77 -3.12434 0.00000 0.00000 -0.00013 -0.00013 -3.12447 D78 -0.00924 0.00000 0.00000 0.00034 0.00035 -0.00889 D79 3.12436 0.00000 0.00000 -0.00015 -0.00015 3.12421 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.039096 0.001800 NO RMS Displacement 0.008380 0.001200 NO Predicted change in Energy=-3.080919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476661 0.609632 0.339866 2 6 0 0.352226 -0.009732 -0.416570 3 6 0 0.168018 2.690727 -0.217157 4 6 0 1.381093 2.125898 0.439369 5 1 0 1.465911 0.171879 1.377469 6 1 0 2.457845 0.316535 -0.118816 7 1 0 1.348557 2.422164 1.525268 8 1 0 2.305122 2.597162 0.010142 9 6 0 -0.917243 0.561449 -0.359853 10 1 0 -1.815434 -0.043790 -0.556035 11 6 0 -1.011727 1.951630 -0.254862 12 1 0 -1.985656 2.452780 -0.363253 13 1 0 0.135402 3.788635 -0.312413 14 1 0 0.467397 -1.074906 -0.676323 15 6 0 0.819360 2.228652 -2.227752 16 6 0 0.922499 0.827460 -2.326357 17 6 0 -0.221966 0.364153 -3.159003 18 6 0 -0.389553 2.631520 -2.998613 19 1 0 1.647915 2.928377 -2.091335 20 1 0 1.846893 0.245597 -2.279049 21 8 0 -0.604748 -0.720928 -3.566319 22 8 0 -0.930944 3.695184 -3.254131 23 8 0 -0.994460 1.479509 -3.539064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490021 0.000000 3 C 2.520670 2.714070 0.000000 4 C 1.522530 2.520341 1.490506 0.000000 5 H 1.126216 2.119399 3.251454 2.169197 0.000000 6 H 1.122060 2.151451 3.299965 2.178247 1.801035 7 H 2.169530 3.267649 2.121754 1.126059 2.258185 8 H 2.178381 3.285085 2.151193 1.122566 2.907895 9 C 2.494535 1.393203 2.394156 2.892854 2.974807 10 H 3.473829 2.172408 3.395070 3.989506 3.814731 11 C 2.889072 2.394464 1.392654 2.497582 3.459871 12 H 3.984872 3.395953 2.171699 3.476500 4.488422 13 H 3.511482 3.805976 1.102515 2.209438 4.207954 14 H 2.211090 1.102421 3.805320 3.510663 2.601838 15 C 3.105791 2.917012 2.163389 2.727570 4.200710 16 C 2.731903 2.161802 2.913714 3.089578 3.800449 17 C 3.897137 2.826734 3.770874 4.315301 4.844118 18 C 4.326226 3.767412 2.837409 3.900072 5.351885 19 H 3.364023 3.621620 2.399816 2.668263 4.434412 20 H 2.669890 2.401677 3.612296 3.338009 3.677051 21 O 4.621790 3.367865 4.842876 5.300332 5.433763 22 O 5.313569 4.839905 3.382287 4.631427 6.293672 23 O 4.680729 3.712326 3.722025 4.678568 5.651160 6 7 8 9 10 6 H 0.000000 7 H 2.892613 0.000000 8 H 2.289370 1.800347 0.000000 9 C 3.392536 3.485655 3.829447 0.000000 10 H 4.310673 4.519246 4.926881 1.100703 0.000000 11 C 3.837965 2.993528 3.389458 1.397338 2.172176 12 H 4.936395 3.832026 4.309414 2.172245 2.509781 13 H 4.181711 2.591536 2.496264 3.394855 4.307272 14 H 2.491747 4.225275 4.163238 2.166804 2.507785 15 C 3.284576 3.795084 2.711358 3.047032 3.860151 16 C 2.737074 4.190421 3.240790 2.706021 3.374817 17 C 4.052949 5.352042 4.627741 2.890947 3.079123 18 C 4.664768 4.850810 4.039191 3.395100 3.893148 19 H 3.371726 3.664108 2.226619 3.896206 4.815154 20 H 2.246086 4.411192 3.313643 3.379870 4.057728 21 O 4.726636 6.294338 5.680505 3.467502 3.314526 22 O 5.720959 5.446041 4.725808 4.265833 4.694888 23 O 4.996900 5.659133 4.973254 3.310011 3.448608 11 12 13 14 15 11 C 0.000000 12 H 1.100653 0.000000 13 H 2.166519 2.507186 0.000000 14 H 3.394902 4.308138 4.888424 0.000000 15 C 2.705904 3.375605 2.563176 3.666648 0.000000 16 C 3.048947 3.866886 3.666613 2.559049 1.408439 17 C 3.402622 3.910138 4.467422 2.951240 2.329794 18 C 2.894395 3.086198 2.971560 4.457016 1.489295 19 H 3.376443 4.051580 2.488434 4.407058 1.093037 20 H 3.896100 4.819789 4.398861 2.493084 2.234046 21 O 4.274803 4.715820 5.609981 3.102721 3.538342 22 O 3.470176 3.318609 3.130420 5.599484 2.503544 23 O 3.318008 3.466338 4.125521 4.105770 2.360232 16 17 18 19 20 16 C 0.000000 17 C 1.489212 0.000000 18 C 2.329815 2.279202 0.000000 19 H 2.235021 3.348375 2.250012 0.000000 20 H 1.093301 2.251344 3.348446 2.696691 0.000000 21 O 2.503496 1.220586 3.406978 4.535141 2.932879 22 O 3.538341 3.406973 1.220564 2.930973 4.535065 23 O 2.360202 1.408975 1.408946 3.343245 3.344168 21 22 23 21 O 0.000000 22 O 4.439134 0.000000 23 O 2.234846 2.234824 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 -2.405918 0.763149 -0.506901 2 6 0 -1.301860 1.354410 0.300334 3 6 0 -1.306234 -1.359644 0.291987 4 6 0 -2.399886 -0.759278 -0.523545 5 1 0 -3.376870 1.121942 -0.063188 6 1 0 -2.370689 1.158245 -1.556509 7 1 0 -3.377421 -1.135750 -0.110380 8 1 0 -2.339070 -1.130774 -1.581112 9 6 0 -0.844446 0.691529 1.437161 10 1 0 -0.343507 1.243892 2.246793 11 6 0 -0.848983 -0.705797 1.433430 12 1 0 -0.355354 -1.265857 2.242194 13 1 0 -1.161518 -2.447165 0.182925 14 1 0 -1.149336 2.441226 0.195935 15 6 0 0.280592 -0.706454 -1.025427 16 6 0 0.275474 0.701976 -1.026215 17 6 0 1.463829 1.142142 -0.244027 18 6 0 1.471609 -1.137045 -0.241801 19 1 0 -0.134691 -1.353403 -1.802425 20 1 0 -0.146061 1.343263 -1.804910 21 8 0 1.942615 2.224041 0.056122 22 8 0 1.957872 -2.215065 0.060187 23 8 0 2.155696 0.005330 0.218778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582126 0.8575889 0.6505986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5918524934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000888 0.000048 -0.000763 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514958933764E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000270404 -0.000079488 0.000141797 2 6 -0.000275400 -0.000098466 -0.000149145 3 6 0.000427123 0.000449524 0.000110595 4 6 0.000165550 0.000172277 -0.000044866 5 1 0.000077936 -0.000070412 0.000010970 6 1 0.000172448 0.000009462 -0.000132652 7 1 -0.000120477 0.000013071 0.000001060 8 1 0.000026802 -0.000028165 0.000021597 9 6 -0.000152236 -0.000068028 -0.000158990 10 1 0.000014420 0.000062604 0.000056813 11 6 -0.000258289 -0.000189031 -0.000028124 12 1 -0.000018200 -0.000065024 -0.000033597 13 1 -0.000214263 -0.000089710 -0.000145992 14 1 -0.000131859 0.000040307 -0.000000423 15 6 0.000022496 0.000178194 0.000098606 16 6 0.000320412 -0.000159405 -0.000024706 17 6 -0.000007194 -0.000044127 -0.000006381 18 6 -0.000016176 0.000034837 0.000092486 19 1 -0.000050192 -0.000050894 0.000045163 20 1 -0.000282682 0.000016261 0.000126856 21 8 0.000011548 0.000014952 0.000001906 22 8 0.000003431 -0.000027292 0.000004910 23 8 0.000014398 -0.000021448 0.000012117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449524 RMS 0.000136740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419679 RMS 0.000079610 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 33 34 35 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 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 0 0 0 0 0 Eigenvalues --- -0.13648 0.00100 0.00438 0.00731 0.01042 Eigenvalues --- 0.01137 0.01334 0.01487 0.01823 0.02152 Eigenvalues --- 0.02270 0.02501 0.02940 0.03348 0.03605 Eigenvalues --- 0.03966 0.04023 0.04195 0.04408 0.04544 Eigenvalues --- 0.04613 0.05043 0.05441 0.05851 0.06009 Eigenvalues --- 0.06266 0.06735 0.07451 0.08006 0.08456 Eigenvalues --- 0.09140 0.09700 0.10957 0.11766 0.12420 Eigenvalues --- 0.13650 0.16224 0.16749 0.22487 0.27246 Eigenvalues --- 0.28733 0.29500 0.30630 0.31633 0.31920 Eigenvalues --- 0.32026 0.32216 0.32540 0.33457 0.34561 Eigenvalues --- 0.35085 0.36725 0.37828 0.39559 0.40356 Eigenvalues --- 0.42429 0.45597 0.48294 0.50177 0.62593 Eigenvalues --- 0.72544 1.19060 1.20267 Eigenvectors required to have negative eigenvalues: R7 A44 A46 R11 D66 1 0.33800 0.31955 0.28021 0.27835 0.24542 R16 D72 A47 D60 D65 1 0.20394 -0.20056 0.19765 -0.18822 0.18542 RFO step: Lambda0=6.073134782D-07 Lambda=-1.81829737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00800378 RMS(Int)= 0.00005377 Iteration 2 RMS(Cart)= 0.00005832 RMS(Int)= 0.00001820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81573 0.00042 0.00000 0.00100 0.00097 2.81670 R2 2.87717 0.00029 0.00000 0.00084 0.00083 2.87800 R3 2.12824 0.00004 0.00000 -0.00017 -0.00017 2.12807 R4 2.12039 0.00014 0.00000 0.00065 0.00067 2.12106 R5 2.63277 0.00004 0.00000 -0.00026 -0.00026 2.63251 R6 2.08327 -0.00005 0.00000 -0.00011 -0.00011 2.08316 R7 4.53851 -0.00004 0.00000 -0.00476 -0.00476 4.53375 R8 2.81665 0.00014 0.00000 0.00001 0.00002 2.81667 R9 2.63174 0.00036 0.00000 0.00075 0.00077 2.63250 R10 2.08345 -0.00007 0.00000 -0.00028 -0.00028 2.08317 R11 4.53499 -0.00015 0.00000 -0.00102 -0.00103 4.53397 R12 2.12794 0.00001 0.00000 0.00012 0.00012 2.12806 R13 2.12134 0.00000 0.00000 -0.00027 -0.00027 2.12108 R14 4.24449 -0.00006 0.00000 -0.02590 -0.02589 4.21860 R15 2.08003 -0.00006 0.00000 -0.00014 -0.00014 2.07989 R16 2.64059 -0.00009 0.00000 -0.00019 -0.00018 2.64041 R17 2.07993 -0.00001 0.00000 -0.00004 -0.00004 2.07989 R18 2.66156 0.00019 0.00000 0.00009 0.00008 2.66164 R19 2.81436 -0.00004 0.00000 -0.00011 -0.00012 2.81424 R20 2.06554 -0.00003 0.00000 -0.00022 -0.00022 2.06532 R21 2.81420 -0.00001 0.00000 0.00004 0.00004 2.81424 R22 2.06604 -0.00027 0.00000 -0.00073 -0.00074 2.06530 R23 2.30657 -0.00002 0.00000 -0.00003 -0.00003 2.30654 R24 2.66258 -0.00002 0.00000 -0.00003 -0.00003 2.66255 R25 2.30653 -0.00003 0.00000 0.00001 0.00001 2.30654 R26 2.66252 0.00002 0.00000 0.00003 0.00003 2.66255 A1 1.98207 -0.00011 0.00000 -0.00002 -0.00008 1.98199 A2 1.87439 0.00001 0.00000 0.00098 0.00101 1.87540 A3 1.92175 0.00006 0.00000 -0.00029 -0.00033 1.92142 A4 1.90317 0.00004 0.00000 0.00054 0.00055 1.90371 A5 1.91957 0.00004 0.00000 -0.00068 -0.00061 1.91896 A6 1.85817 -0.00004 0.00000 -0.00051 -0.00052 1.85765 A7 2.09040 0.00011 0.00000 0.00255 0.00256 2.09296 A8 2.02908 0.00002 0.00000 0.00005 0.00004 2.02912 A9 1.45036 -0.00011 0.00000 -0.00168 -0.00172 1.44864 A10 2.09545 -0.00012 0.00000 -0.00148 -0.00148 2.09396 A11 2.15923 0.00004 0.00000 0.00002 0.00002 2.15925 A12 1.42527 0.00005 0.00000 -0.00122 -0.00120 1.42407 A13 2.09469 0.00003 0.00000 -0.00159 -0.00160 2.09309 A14 2.02584 0.00017 0.00000 0.00324 0.00325 2.02909 A15 1.45014 -0.00007 0.00000 -0.00164 -0.00165 1.44848 A16 2.09566 -0.00017 0.00000 -0.00178 -0.00177 2.09388 A17 2.15772 0.00001 0.00000 0.00150 0.00151 2.15923 A18 1.42241 0.00006 0.00000 0.00174 0.00175 1.42415 A19 1.98198 -0.00002 0.00000 0.00006 0.00001 1.98198 A20 1.90377 0.00001 0.00000 -0.00005 -0.00004 1.90372 A21 1.91923 0.00001 0.00000 -0.00030 -0.00028 1.91895 A22 1.87711 -0.00004 0.00000 -0.00168 -0.00165 1.87546 A23 1.92029 0.00002 0.00000 0.00101 0.00102 1.92131 A24 1.85673 0.00002 0.00000 0.00098 0.00097 1.85771 A25 1.73509 -0.00008 0.00000 0.00878 0.00874 1.74383 A26 2.10697 0.00005 0.00000 0.00018 0.00020 2.10717 A27 2.06298 -0.00001 0.00000 0.00029 0.00026 2.06324 A28 2.10048 -0.00004 0.00000 -0.00034 -0.00033 2.10016 A29 2.06320 0.00005 0.00000 0.00007 0.00006 2.06326 A30 2.10669 0.00005 0.00000 0.00047 0.00048 2.10717 A31 2.10067 -0.00010 0.00000 -0.00055 -0.00054 2.10012 A32 1.86745 -0.00003 0.00000 0.00002 0.00003 1.86748 A33 2.20198 0.00002 0.00000 -0.00021 -0.00022 2.20176 A34 2.10221 0.00000 0.00000 0.00104 0.00104 2.10325 A35 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86747 A36 2.19982 0.00006 0.00000 0.00199 0.00197 2.20179 A37 2.10412 -0.00005 0.00000 -0.00087 -0.00085 2.10327 A38 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35203 A39 1.90275 0.00000 0.00000 -0.00002 -0.00002 1.90272 A40 2.02837 0.00001 0.00000 0.00002 0.00003 2.02840 A41 2.35201 0.00001 0.00000 0.00001 0.00002 2.35203 A42 1.90273 0.00001 0.00000 0.00000 -0.00001 1.90272 A43 2.02840 -0.00001 0.00000 -0.00001 0.00000 2.02840 A44 1.12256 -0.00009 0.00000 -0.00048 -0.00048 1.12207 A45 0.96038 0.00015 0.00000 0.00358 0.00357 0.96395 A46 1.11958 -0.00010 0.00000 0.00258 0.00258 1.12216 A47 1.82843 0.00001 0.00000 -0.00265 -0.00275 1.82568 A48 1.88430 0.00004 0.00000 0.00003 0.00003 1.88433 D1 -0.57741 0.00003 0.00000 0.01474 0.01475 -0.56265 D2 2.95219 0.00003 0.00000 0.01208 0.01208 2.96427 D3 1.60586 0.00004 0.00000 0.01439 0.01437 1.62023 D4 1.52818 0.00002 0.00000 0.01609 0.01609 1.54427 D5 -1.22541 0.00002 0.00000 0.01343 0.01342 -1.21199 D6 -2.57174 0.00003 0.00000 0.01573 0.01571 -2.55603 D7 -2.73862 0.00001 0.00000 0.01588 0.01586 -2.72276 D8 0.79098 0.00001 0.00000 0.01322 0.01319 0.80417 D9 -0.55535 0.00002 0.00000 0.01552 0.01548 -0.53987 D10 0.01913 -0.00004 0.00000 -0.01860 -0.01860 0.00053 D11 2.11224 -0.00009 0.00000 -0.02073 -0.02073 2.09152 D12 -2.14102 -0.00005 0.00000 -0.01975 -0.01974 -2.16076 D13 -2.07016 -0.00001 0.00000 -0.02021 -0.02021 -2.09037 D14 0.02295 -0.00006 0.00000 -0.02233 -0.02234 0.00061 D15 2.05287 -0.00002 0.00000 -0.02135 -0.02135 2.03152 D16 2.18153 -0.00001 0.00000 -0.01952 -0.01955 2.16198 D17 -2.00854 -0.00006 0.00000 -0.02165 -0.02168 -2.03022 D18 0.02137 -0.00003 0.00000 -0.02067 -0.02069 0.00069 D19 0.60325 -0.00004 0.00000 -0.01289 -0.01293 0.59032 D20 -1.59382 0.00003 0.00000 -0.01216 -0.01217 -1.60598 D21 2.62984 -0.00002 0.00000 -0.01216 -0.01220 2.61764 D22 -2.72107 -0.00002 0.00000 -0.00208 -0.00209 -2.72316 D23 0.59084 -0.00001 0.00000 -0.00291 -0.00293 0.58791 D24 0.01769 0.00002 0.00000 0.00108 0.00106 0.01875 D25 -2.95359 0.00002 0.00000 0.00024 0.00023 -2.95336 D26 1.77431 0.00002 0.00000 -0.00179 -0.00176 1.77255 D27 -1.19697 0.00003 0.00000 -0.00262 -0.00260 -1.19956 D28 0.30663 -0.00003 0.00000 -0.00665 -0.00667 0.29996 D29 -2.01808 0.00002 0.00000 0.00650 0.00649 -2.01159 D30 2.42490 0.00004 0.00000 -0.00470 -0.00473 2.42017 D31 0.10020 0.00009 0.00000 0.00845 0.00843 0.10862 D32 -1.75135 -0.00006 0.00000 -0.00735 -0.00737 -1.75871 D33 2.20713 -0.00002 0.00000 0.00579 0.00579 2.21293 D34 0.54899 -0.00005 0.00000 0.01285 0.01284 0.56183 D35 -1.55918 -0.00003 0.00000 0.01404 0.01404 -1.54514 D36 2.70857 -0.00004 0.00000 0.01328 0.01327 2.72184 D37 -2.97718 -0.00001 0.00000 0.01216 0.01216 -2.96502 D38 1.19783 0.00001 0.00000 0.01335 0.01336 1.21119 D39 -0.81760 0.00000 0.00000 0.01259 0.01259 -0.80501 D40 -1.63346 -0.00002 0.00000 0.01250 0.01249 -1.62097 D41 2.54155 0.00000 0.00000 0.01369 0.01369 2.55524 D42 0.52612 -0.00001 0.00000 0.01293 0.01292 0.53904 D43 -0.58664 0.00002 0.00000 -0.00110 -0.00109 -0.58772 D44 2.72444 0.00006 0.00000 -0.00101 -0.00099 2.72344 D45 2.95495 -0.00010 0.00000 -0.00148 -0.00148 2.95347 D46 -0.01716 -0.00006 0.00000 -0.00139 -0.00139 -0.01855 D47 1.20322 -0.00005 0.00000 -0.00359 -0.00360 1.19962 D48 -1.76889 -0.00001 0.00000 -0.00350 -0.00351 -1.77240 D49 2.00596 -0.00004 0.00000 0.00555 0.00553 2.01149 D50 -0.11703 -0.00003 0.00000 0.00826 0.00826 -0.10877 D51 -2.22193 0.00014 0.00000 0.00891 0.00890 -2.21303 D52 -0.41519 0.00001 0.00000 0.00868 0.00872 -0.40647 D53 0.33046 0.00001 0.00000 0.02058 0.02060 0.35107 D54 0.00369 -0.00001 0.00000 -0.00365 -0.00364 0.00005 D55 2.97641 -0.00003 0.00000 -0.00364 -0.00363 2.97278 D56 -2.96825 -0.00002 0.00000 -0.00453 -0.00453 -2.97277 D57 0.00448 -0.00004 0.00000 -0.00452 -0.00452 -0.00004 D58 0.00075 0.00002 0.00000 -0.00072 -0.00072 0.00003 D59 2.64724 0.00002 0.00000 0.00114 0.00116 2.64840 D60 -2.64545 0.00003 0.00000 -0.00279 -0.00279 -2.64824 D61 0.00104 0.00003 0.00000 -0.00093 -0.00092 0.00013 D62 -3.12589 0.00000 0.00000 0.00007 0.00007 -3.12582 D63 0.00498 -0.00002 0.00000 0.00068 0.00068 0.00566 D64 -0.44568 -0.00001 0.00000 0.00160 0.00160 -0.44408 D65 2.68519 -0.00002 0.00000 0.00220 0.00220 2.68740 D66 -1.93189 -0.00015 0.00000 -0.00340 -0.00336 -1.93525 D67 1.76516 -0.00013 0.00000 -0.00540 -0.00537 1.75979 D68 3.12554 0.00001 0.00000 0.00014 0.00014 3.12569 D69 -0.00625 -0.00002 0.00000 0.00054 0.00054 -0.00571 D70 0.44640 -0.00003 0.00000 -0.00255 -0.00255 0.44385 D71 -2.68539 -0.00005 0.00000 -0.00216 -0.00216 -2.68755 D72 1.93979 0.00010 0.00000 -0.00446 -0.00448 1.93531 D73 1.27391 -0.00002 0.00000 -0.01557 -0.01557 1.25834 D74 -1.75762 0.00011 0.00000 -0.00201 -0.00202 -1.75964 D75 -2.42350 -0.00001 0.00000 -0.01312 -0.01311 -2.43661 D76 0.00936 0.00000 0.00000 -0.00011 -0.00011 0.00925 D77 -3.12447 -0.00001 0.00000 0.00020 0.00020 -3.12427 D78 -0.00889 0.00001 0.00000 -0.00034 -0.00034 -0.00923 D79 3.12421 0.00000 0.00000 0.00014 0.00014 3.12435 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.037484 0.001800 NO RMS Displacement 0.007998 0.001200 NO Predicted change in Energy=-8.881386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481221 0.613178 0.334689 2 6 0 0.352686 -0.009919 -0.413540 3 6 0 0.166172 2.691257 -0.220257 4 6 0 1.376782 2.128715 0.442778 5 1 0 1.485747 0.169834 1.369866 6 1 0 2.459573 0.329395 -0.136599 7 1 0 1.331485 2.417873 1.530198 8 1 0 2.302315 2.607091 0.025186 9 6 0 -0.917107 0.560245 -0.357248 10 1 0 -1.815130 -0.046581 -0.548838 11 6 0 -1.013101 1.950631 -0.257728 12 1 0 -1.987503 2.449915 -0.370187 13 1 0 0.130856 3.788416 -0.321288 14 1 0 0.466858 -1.076056 -0.669504 15 6 0 0.823766 2.224041 -2.226537 16 6 0 0.920618 0.822475 -2.326762 17 6 0 -0.226556 0.365202 -3.159053 18 6 0 -0.383308 2.633238 -2.996828 19 1 0 1.655338 2.919485 -2.087556 20 1 0 1.840822 0.234735 -2.279431 21 8 0 -0.614544 -0.717707 -3.567171 22 8 0 -0.919892 3.699630 -3.251136 23 8 0 -0.993933 1.484497 -3.537844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490532 0.000000 3 C 2.521058 2.714497 0.000000 4 C 1.522972 2.521072 1.490518 0.000000 5 H 1.126128 2.120536 3.259960 2.169926 0.000000 6 H 1.122417 2.151930 3.293187 2.178455 1.800898 7 H 2.169928 3.260420 2.120563 1.126121 2.259022 8 H 2.178457 3.292760 2.151844 1.122425 2.900890 9 C 2.496709 1.393065 2.394467 2.891723 2.984803 10 H 3.475893 2.172344 3.395480 3.987921 3.824140 11 C 2.891605 2.394454 1.393060 2.496790 3.473404 12 H 3.987794 3.395460 2.172335 3.475988 4.504444 13 H 3.512254 3.805925 1.102367 2.211501 4.217803 14 H 2.211526 1.102362 3.805901 3.512220 2.597962 15 C 3.096289 2.915382 2.162378 2.727665 4.194293 16 C 2.727894 2.162370 2.915287 3.095916 3.796099 17 C 3.896695 2.830915 3.768460 4.319011 4.845746 18 C 4.319273 3.768467 2.831014 3.896581 5.350676 19 H 3.349126 3.616717 2.399273 2.665615 4.420759 20 H 2.665738 2.399157 3.616511 3.348569 3.667105 21 O 4.624716 3.373705 4.840701 5.305392 5.438132 22 O 5.305626 4.840677 3.373808 4.624660 6.292870 23 O 4.677831 3.715904 3.715979 4.677676 5.653562 6 7 8 9 10 6 H 0.000000 7 H 2.900438 0.000000 8 H 2.288843 1.800938 0.000000 9 C 3.391747 3.474105 3.834125 0.000000 10 H 4.310961 4.505232 4.932021 1.100632 0.000000 11 C 3.834390 2.985310 3.391601 1.397245 2.171832 12 H 4.932307 3.824679 4.310865 2.171812 2.508809 13 H 4.173950 2.597672 2.496159 3.394202 4.306488 14 H 2.496036 4.218271 4.173376 2.165720 2.506361 15 C 3.260888 3.795841 2.720862 3.048458 3.864475 16 C 2.721824 4.194073 3.259693 2.706470 3.376475 17 C 4.043736 5.350704 4.643343 2.892233 3.083237 18 C 4.644413 4.845705 4.042996 3.398473 3.901820 19 H 3.340897 3.666694 2.231558 3.895825 4.817608 20 H 2.232385 4.420271 3.339508 3.377413 4.054636 21 O 4.723922 6.293017 5.698015 3.468185 3.316949 22 O 5.699088 5.438084 4.723404 4.269699 4.705100 23 O 4.982914 5.653655 4.982033 3.313055 3.457271 11 12 13 14 15 11 C 0.000000 12 H 1.100632 0.000000 13 H 2.165671 2.506276 0.000000 14 H 3.394212 4.306501 4.888480 0.000000 15 C 2.706481 3.376430 2.560735 3.666385 0.000000 16 C 3.048427 3.864442 3.666395 2.560629 1.408479 17 C 3.398518 3.901888 4.460834 2.959038 2.329816 18 C 2.892276 3.083227 2.959275 4.460727 1.489233 19 H 3.377502 4.054645 2.489737 4.403148 1.092919 20 H 3.895698 4.817500 4.403062 2.489542 2.234847 21 O 4.269812 4.705268 5.603259 3.113570 3.538349 22 O 3.468166 3.316843 3.113834 5.603131 2.503499 23 O 3.313127 3.457349 4.113323 4.113116 2.360186 16 17 18 19 20 16 C 0.000000 17 C 1.489233 0.000000 18 C 2.329822 2.279227 0.000000 19 H 2.234835 3.348730 2.250509 0.000000 20 H 1.092911 2.250513 3.348765 2.697982 0.000000 21 O 2.503496 1.220568 3.406992 4.535503 2.931593 22 O 3.538356 3.406993 1.220568 2.931612 4.535554 23 O 2.360190 1.408961 1.408960 3.343825 3.343852 21 22 23 21 O 0.000000 22 O 4.439141 0.000000 23 O 2.234837 2.234837 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 -2.401813 0.761456 -0.515666 2 6 0 -1.303452 1.357213 0.296960 3 6 0 -1.303436 -1.357284 0.296883 4 6 0 -2.401555 -0.761515 -0.516035 5 1 0 -3.376326 1.129208 -0.087591 6 1 0 -2.353154 1.144657 -1.569520 7 1 0 -3.376196 -1.129814 -0.088741 8 1 0 -2.352042 -1.144186 -1.570051 9 6 0 -0.846121 0.698562 1.436108 10 1 0 -0.349124 1.254328 2.245742 11 6 0 -0.846146 -0.698683 1.436070 12 1 0 -0.349125 -1.254481 2.245669 13 1 0 -1.153257 -2.444288 0.191612 14 1 0 -1.153202 2.444193 0.191593 15 6 0 0.277366 -0.704276 -1.026191 16 6 0 0.277269 0.704203 -1.026196 17 6 0 1.466907 1.139656 -0.243280 18 6 0 1.467036 -1.139571 -0.243236 19 1 0 -0.142108 -1.349046 -1.802583 20 1 0 -0.142378 1.348936 -1.802515 21 8 0 1.949376 2.219646 0.057773 22 8 0 1.949575 -2.219495 0.057936 23 8 0 2.154872 0.000090 0.218525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577882 0.8581046 0.6509619 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226847421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000820 -0.000047 0.000757 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515047878252E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000005428 -0.000001121 0.000014495 2 6 -0.000001784 0.000008344 -0.000006444 3 6 -0.000012454 0.000004420 -0.000015231 4 6 -0.000003951 -0.000006714 0.000015074 5 1 0.000000693 -0.000001679 -0.000001180 6 1 -0.000002081 0.000003122 -0.000013083 7 1 0.000002346 0.000001634 -0.000000585 8 1 0.000002824 -0.000002352 -0.000000236 9 6 0.000010116 -0.000001248 0.000003774 10 1 0.000001645 0.000002697 -0.000004620 11 6 0.000009007 -0.000003856 0.000002675 12 1 0.000001430 0.000000201 0.000000336 13 1 0.000000711 0.000001142 0.000005491 14 1 -0.000003753 -0.000003813 0.000009732 15 6 -0.000009480 0.000002072 -0.000004003 16 6 -0.000013224 -0.000004057 -0.000000789 17 6 0.000001378 0.000001202 -0.000003150 18 6 -0.000001619 -0.000001715 0.000002435 19 1 0.000008091 0.000002087 -0.000000657 20 1 0.000015292 0.000000685 -0.000002978 21 8 -0.000001193 -0.000000595 0.000001589 22 8 0.000000740 0.000000045 -0.000001009 23 8 0.000000694 -0.000000499 -0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015292 RMS 0.000005800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010404 RMS 0.000002639 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 34 35 37 38 39 40 41 42 44 46 47 48 49 50 51 52 53 54 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 0 0 0 0 0 0 Eigenvalues --- -0.13626 0.00101 0.00434 0.00754 0.01040 Eigenvalues --- 0.01137 0.01334 0.01500 0.01836 0.02127 Eigenvalues --- 0.02239 0.02501 0.02907 0.03345 0.03600 Eigenvalues --- 0.03969 0.04051 0.04199 0.04406 0.04513 Eigenvalues --- 0.04619 0.05036 0.05446 0.05846 0.06006 Eigenvalues --- 0.06266 0.06738 0.07453 0.07925 0.08446 Eigenvalues --- 0.09149 0.09696 0.10949 0.11645 0.12413 Eigenvalues --- 0.13667 0.16159 0.16749 0.22497 0.27233 Eigenvalues --- 0.28736 0.29517 0.30653 0.31637 0.31926 Eigenvalues --- 0.32030 0.32216 0.32538 0.33458 0.34588 Eigenvalues --- 0.35077 0.36719 0.37836 0.39566 0.40346 Eigenvalues --- 0.42387 0.45574 0.48336 0.50186 0.62627 Eigenvalues --- 0.72558 1.19060 1.20267 Eigenvectors required to have negative eigenvalues: R7 A44 R11 A46 D66 1 0.33632 0.31828 0.28158 0.28131 0.24358 R16 D72 A47 D60 D65 1 0.20352 -0.20228 0.19561 -0.18668 0.18487 RFO step: Lambda0=1.392405358D-10 Lambda=-1.39681583D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021011 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 -0.00001 0.00000 -0.00001 -0.00001 2.81669 R2 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R3 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12807 R4 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 R5 2.63251 -0.00001 0.00000 -0.00003 -0.00003 2.63248 R6 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R7 4.53375 0.00000 0.00000 0.00002 0.00002 4.53378 R8 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R9 2.63250 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.53397 0.00000 0.00000 -0.00003 -0.00003 4.53393 R12 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12107 R14 4.21860 0.00000 0.00000 -0.00050 -0.00050 4.21810 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R16 2.64041 0.00000 0.00000 0.00000 0.00000 2.64041 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 2.66164 0.00000 0.00000 -0.00001 -0.00001 2.66163 R19 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R20 2.06532 0.00001 0.00000 0.00000 0.00000 2.06532 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81425 R22 2.06530 0.00001 0.00000 0.00001 0.00001 2.06531 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A2 1.87540 0.00000 0.00000 0.00003 0.00003 1.87543 A3 1.92142 0.00000 0.00000 -0.00003 -0.00003 1.92139 A4 1.90371 0.00000 0.00000 0.00001 0.00001 1.90373 A5 1.91896 0.00000 0.00000 -0.00003 -0.00003 1.91893 A6 1.85765 0.00000 0.00000 0.00001 0.00001 1.85766 A7 2.09296 0.00000 0.00000 0.00004 0.00004 2.09300 A8 2.02912 0.00000 0.00000 -0.00003 -0.00003 2.02908 A9 1.44864 0.00000 0.00000 0.00000 0.00000 1.44864 A10 2.09396 0.00000 0.00000 -0.00001 -0.00001 2.09395 A11 2.15925 0.00000 0.00000 -0.00003 -0.00003 2.15922 A12 1.42407 0.00000 0.00000 0.00001 0.00001 1.42408 A13 2.09309 -0.00001 0.00000 -0.00006 -0.00006 2.09304 A14 2.02909 0.00000 0.00000 -0.00004 -0.00004 2.02905 A15 1.44848 0.00001 0.00000 0.00000 0.00000 1.44849 A16 2.09388 0.00000 0.00000 0.00006 0.00006 2.09395 A17 2.15923 0.00000 0.00000 0.00002 0.00002 2.15925 A18 1.42415 0.00000 0.00000 0.00004 0.00004 1.42419 A19 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A20 1.90372 0.00000 0.00000 0.00000 0.00000 1.90372 A21 1.91895 0.00000 0.00000 0.00001 0.00001 1.91896 A22 1.87546 0.00000 0.00000 -0.00002 -0.00002 1.87544 A23 1.92131 0.00000 0.00000 0.00001 0.00001 1.92132 A24 1.85771 0.00000 0.00000 0.00001 0.00001 1.85771 A25 1.74383 0.00000 0.00000 0.00026 0.00026 1.74409 A26 2.10717 0.00000 0.00000 -0.00002 -0.00002 2.10715 A27 2.06324 0.00000 0.00000 0.00003 0.00003 2.06326 A28 2.10016 0.00000 0.00000 -0.00001 -0.00001 2.10014 A29 2.06326 0.00000 0.00000 -0.00002 -0.00002 2.06324 A30 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A31 2.10012 0.00000 0.00000 0.00002 0.00002 2.10014 A32 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A33 2.20176 0.00000 0.00000 -0.00002 -0.00002 2.20174 A34 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A35 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.20179 0.00000 0.00000 -0.00004 -0.00004 2.20176 A37 2.10327 0.00000 0.00000 0.00000 0.00000 2.10326 A38 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A39 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A40 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A41 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A42 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A43 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A44 1.12207 0.00000 0.00000 0.00002 0.00002 1.12210 A45 0.96395 0.00000 0.00000 0.00004 0.00004 0.96398 A46 1.12216 0.00000 0.00000 -0.00002 -0.00002 1.12214 A47 1.82568 0.00000 0.00000 -0.00015 -0.00015 1.82554 A48 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.56265 0.00000 0.00000 0.00037 0.00037 -0.56228 D2 2.96427 0.00000 0.00000 0.00037 0.00037 2.96464 D3 1.62023 0.00000 0.00000 0.00035 0.00035 1.62058 D4 1.54427 0.00000 0.00000 0.00041 0.00041 1.54468 D5 -1.21199 0.00000 0.00000 0.00041 0.00041 -1.21158 D6 -2.55603 0.00000 0.00000 0.00039 0.00039 -2.55564 D7 -2.72276 0.00000 0.00000 0.00043 0.00043 -2.72233 D8 0.80417 0.00001 0.00000 0.00042 0.00042 0.80459 D9 -0.53987 0.00000 0.00000 0.00040 0.00040 -0.53947 D10 0.00053 0.00000 0.00000 -0.00049 -0.00049 0.00004 D11 2.09152 0.00000 0.00000 -0.00052 -0.00052 2.09100 D12 -2.16076 0.00000 0.00000 -0.00051 -0.00051 -2.16127 D13 -2.09037 0.00000 0.00000 -0.00055 -0.00055 -2.09092 D14 0.00061 0.00000 0.00000 -0.00057 -0.00057 0.00004 D15 2.03152 0.00000 0.00000 -0.00056 -0.00056 2.03096 D16 2.16198 -0.00001 0.00000 -0.00055 -0.00055 2.16143 D17 -2.03022 0.00000 0.00000 -0.00058 -0.00058 -2.03080 D18 0.00069 0.00000 0.00000 -0.00057 -0.00057 0.00012 D19 0.59032 0.00000 0.00000 -0.00034 -0.00034 0.58998 D20 -1.60598 0.00000 0.00000 -0.00030 -0.00030 -1.60628 D21 2.61764 0.00000 0.00000 -0.00031 -0.00031 2.61733 D22 -2.72316 0.00000 0.00000 -0.00008 -0.00008 -2.72324 D23 0.58791 0.00000 0.00000 -0.00005 -0.00005 0.58786 D24 0.01875 0.00000 0.00000 -0.00008 -0.00008 0.01867 D25 -2.95336 0.00000 0.00000 -0.00005 -0.00005 -2.95342 D26 1.77255 0.00000 0.00000 -0.00009 -0.00009 1.77246 D27 -1.19956 0.00000 0.00000 -0.00006 -0.00006 -1.19963 D28 0.29996 0.00000 0.00000 -0.00018 -0.00018 0.29978 D29 -2.01159 0.00000 0.00000 0.00011 0.00011 -2.01148 D30 2.42017 0.00000 0.00000 -0.00013 -0.00013 2.42004 D31 0.10862 0.00000 0.00000 0.00015 0.00015 0.10878 D32 -1.75871 0.00000 0.00000 -0.00014 -0.00014 -1.75885 D33 2.21293 0.00000 0.00000 0.00014 0.00014 2.21307 D34 0.56183 0.00000 0.00000 0.00037 0.00037 0.56221 D35 -1.54514 0.00000 0.00000 0.00039 0.00039 -1.54475 D36 2.72184 0.00000 0.00000 0.00039 0.00039 2.72223 D37 -2.96502 0.00000 0.00000 0.00031 0.00031 -2.96472 D38 1.21119 0.00000 0.00000 0.00032 0.00032 1.21151 D39 -0.80501 0.00000 0.00000 0.00032 0.00032 -0.80469 D40 -1.62097 0.00000 0.00000 0.00037 0.00037 -1.62060 D41 2.55524 0.00000 0.00000 0.00038 0.00038 2.55563 D42 0.53904 0.00000 0.00000 0.00038 0.00038 0.53942 D43 -0.58772 0.00000 0.00000 -0.00006 -0.00006 -0.58778 D44 2.72344 0.00000 0.00000 -0.00007 -0.00007 2.72338 D45 2.95347 0.00000 0.00000 0.00004 0.00004 2.95351 D46 -0.01855 0.00000 0.00000 0.00003 0.00003 -0.01852 D47 1.19962 0.00000 0.00000 -0.00009 -0.00009 1.19954 D48 -1.77240 0.00000 0.00000 -0.00009 -0.00009 -1.77249 D49 2.01149 0.00000 0.00000 0.00016 0.00016 2.01166 D50 -0.10877 0.00000 0.00000 0.00023 0.00023 -0.10854 D51 -2.21303 0.00000 0.00000 0.00011 0.00011 -2.21291 D52 -0.40647 0.00000 0.00000 0.00023 0.00023 -0.40624 D53 0.35107 0.00000 0.00000 0.00043 0.00043 0.35150 D54 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D55 2.97278 0.00000 0.00000 -0.00009 -0.00009 2.97269 D56 -2.97277 0.00000 0.00000 -0.00006 -0.00006 -2.97284 D57 -0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D58 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D59 2.64840 0.00000 0.00000 -0.00013 -0.00013 2.64827 D60 -2.64824 0.00000 0.00000 -0.00012 -0.00012 -2.64836 D61 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D62 -3.12582 0.00000 0.00000 0.00007 0.00007 -3.12575 D63 0.00566 0.00000 0.00000 0.00004 0.00004 0.00570 D64 -0.44408 0.00000 0.00000 0.00011 0.00011 -0.44397 D65 2.68740 0.00000 0.00000 0.00008 0.00008 2.68748 D66 -1.93525 0.00000 0.00000 -0.00002 -0.00002 -1.93528 D67 1.75979 0.00000 0.00000 -0.00008 -0.00008 1.75971 D68 3.12569 0.00000 0.00000 0.00008 0.00008 3.12576 D69 -0.00571 0.00000 0.00000 0.00006 0.00006 -0.00565 D70 0.44385 0.00000 0.00000 0.00016 0.00016 0.44401 D71 -2.68755 0.00000 0.00000 0.00014 0.00014 -2.68741 D72 1.93531 0.00000 0.00000 -0.00004 -0.00004 1.93527 D73 1.25834 0.00000 0.00000 -0.00024 -0.00024 1.25809 D74 -1.75964 0.00000 0.00000 -0.00013 -0.00013 -1.75977 D75 -2.43661 0.00000 0.00000 -0.00033 -0.00033 -2.43694 D76 0.00925 0.00000 0.00000 -0.00003 -0.00003 0.00922 D77 -3.12427 0.00000 0.00000 -0.00005 -0.00005 -3.12432 D78 -0.00923 0.00000 0.00000 -0.00001 -0.00001 -0.00924 D79 3.12435 0.00000 0.00000 -0.00003 -0.00003 3.12433 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-6.914727D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,19) 2.3993 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1224 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2324 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1006 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3972 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4892 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R24 R(17,23) 1.409 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2206 -DE/DX = 0.0 ! ! R26 R(18,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.4523 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0893 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.0748 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9483 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4355 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.9177 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2598 -DE/DX = 0.0 ! ! A9 A(1,2,20) 83.0011 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.9752 -DE/DX = 0.0 ! ! A11 A(9,2,20) 123.716 -DE/DX = 0.0 ! ! A12 A(14,2,20) 81.593 -DE/DX = 0.0 ! ! A13 A(4,3,11) 119.9255 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.2584 -DE/DX = 0.0 ! ! A15 A(4,3,19) 82.9919 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.9707 -DE/DX = 0.0 ! ! A17 A(11,3,19) 123.7149 -DE/DX = 0.0 ! ! A18 A(13,3,19) 81.5979 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5593 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.0754 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.948 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.4557 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.083 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.4387 -DE/DX = 0.0 ! ! A25 A(1,6,20) 99.914 -DE/DX = 0.0 ! ! A26 A(2,9,10) 120.7321 -DE/DX = 0.0 ! ! A27 A(2,9,11) 118.2148 -DE/DX = 0.0 ! ! A28 A(10,9,11) 120.3301 -DE/DX = 0.0 ! ! A29 A(3,11,9) 118.2163 -DE/DX = 0.0 ! ! A30 A(3,11,12) 120.7317 -DE/DX = 0.0 ! ! A31 A(9,11,12) 120.3282 -DE/DX = 0.0 ! ! A32 A(16,15,18) 106.9988 -DE/DX = 0.0 ! ! A33 A(16,15,19) 126.1516 -DE/DX = 0.0 ! ! A34 A(18,15,19) 120.5072 -DE/DX = 0.0 ! ! A35 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A36 A(15,16,20) 126.1535 -DE/DX = 0.0 ! ! A37 A(17,16,20) 120.5082 -DE/DX = 0.0 ! ! A38 A(16,17,21) 134.7612 -DE/DX = 0.0 ! ! A39 A(16,17,23) 109.0181 -DE/DX = 0.0 ! ! A40 A(21,17,23) 116.2185 -DE/DX = 0.0 ! ! A41 A(15,18,22) 134.7614 -DE/DX = 0.0 ! ! A42 A(15,18,23) 109.0178 -DE/DX = 0.0 ! ! A43 A(22,18,23) 116.2185 -DE/DX = 0.0 ! ! A44 A(3,19,15) 64.2902 -DE/DX = 0.0 ! ! A45 A(2,20,6) 55.23 -DE/DX = 0.0 ! ! A46 A(2,20,16) 64.2951 -DE/DX = 0.0 ! ! A47 A(6,20,16) 104.604 -DE/DX = 0.0 ! ! A48 A(17,23,18) 107.9641 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.2378 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.8402 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) 92.8325 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 88.48 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -69.442 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) -146.4497 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.0027 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 46.0753 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) -30.9324 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0307 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.8351 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.8024 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.7693 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0352 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.3977 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.8723 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3232 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0393 -DE/DX = 0.0 ! ! D19 D(2,1,6,20) 33.8226 -DE/DX = 0.0 ! ! D20 D(4,1,6,20) -92.016 -DE/DX = 0.0 ! ! D21 D(5,1,6,20) 149.9797 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -156.0254 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 33.6848 -DE/DX = 0.0 ! ! D24 D(14,2,9,10) 1.0744 -DE/DX = 0.0 ! ! D25 D(14,2,9,11) -169.2153 -DE/DX = 0.0 ! ! D26 D(20,2,9,10) 101.5598 -DE/DX = 0.0 ! ! D27 D(20,2,9,11) -68.73 -DE/DX = 0.0 ! ! D28 D(1,2,20,6) 17.1864 -DE/DX = 0.0 ! ! D29 D(1,2,20,16) -115.2555 -DE/DX = 0.0 ! ! D30 D(9,2,20,6) 138.6655 -DE/DX = 0.0 ! ! D31 D(9,2,20,16) 6.2237 -DE/DX = 0.0 ! ! D32 D(14,2,20,6) -100.7668 -DE/DX = 0.0 ! ! D33 D(14,2,20,16) 126.7914 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 32.1906 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -88.5301 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 155.9502 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -169.8834 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 69.3959 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -46.1238 -DE/DX = 0.0 ! ! D40 D(19,3,4,1) -92.8747 -DE/DX = 0.0 ! ! D41 D(19,3,4,7) 146.4046 -DE/DX = 0.0 ! ! D42 D(19,3,4,8) 30.8849 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -33.6739 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.0418 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 169.2213 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -1.063 -DE/DX = 0.0 ! ! D47 D(19,3,11,9) 68.7334 -DE/DX = 0.0 ! ! D48 D(19,3,11,12) -101.5508 -DE/DX = 0.0 ! ! D49 D(4,3,19,15) 115.2501 -DE/DX = 0.0 ! ! D50 D(11,3,19,15) -6.2319 -DE/DX = 0.0 ! ! D51 D(13,3,19,15) -126.7971 -DE/DX = 0.0 ! ! D52 D(1,6,20,2) -23.289 -DE/DX = 0.0 ! ! D53 D(1,6,20,16) 20.1147 -DE/DX = 0.0 ! ! D54 D(2,9,11,3) 0.0029 -DE/DX = 0.0 ! ! D55 D(2,9,11,12) 170.3278 -DE/DX = 0.0 ! ! D56 D(10,9,11,3) -170.3274 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -0.0024 -DE/DX = 0.0 ! ! D58 D(18,15,16,17) 0.0018 -DE/DX = 0.0 ! ! D59 D(18,15,16,20) 151.7421 -DE/DX = 0.0 ! ! D60 D(19,15,16,17) -151.733 -DE/DX = 0.0 ! ! D61 D(19,15,16,20) 0.0073 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) -179.0963 -DE/DX = 0.0 ! ! D63 D(16,15,18,23) 0.324 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) -25.4438 -DE/DX = 0.0 ! ! D65 D(19,15,18,23) 153.9766 -DE/DX = 0.0 ! ! D66 D(16,15,19,3) -110.8819 -DE/DX = 0.0 ! ! D67 D(18,15,19,3) 100.8287 -DE/DX = 0.0 ! ! D68 D(15,16,17,21) 179.0886 -DE/DX = 0.0 ! ! D69 D(15,16,17,23) -0.3271 -DE/DX = 0.0 ! ! D70 D(20,16,17,21) 25.4306 -DE/DX = 0.0 ! ! D71 D(20,16,17,23) -153.9851 -DE/DX = 0.0 ! ! D72 D(15,16,20,2) 110.8851 -DE/DX = 0.0 ! ! D73 D(15,16,20,6) 72.0974 -DE/DX = 0.0 ! ! D74 D(17,16,20,2) -100.8197 -DE/DX = 0.0 ! ! D75 D(17,16,20,6) -139.6074 -DE/DX = 0.0 ! ! D76 D(16,17,23,18) 0.5301 -DE/DX = 0.0 ! ! D77 D(21,17,23,18) -179.0075 -DE/DX = 0.0 ! ! D78 D(15,18,23,17) -0.5289 -DE/DX = 0.0 ! ! D79 D(22,18,23,17) 179.0123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481221 0.613178 0.334689 2 6 0 0.352686 -0.009919 -0.413540 3 6 0 0.166172 2.691257 -0.220257 4 6 0 1.376782 2.128715 0.442778 5 1 0 1.485747 0.169834 1.369866 6 1 0 2.459573 0.329395 -0.136599 7 1 0 1.331485 2.417873 1.530198 8 1 0 2.302315 2.607091 0.025186 9 6 0 -0.917107 0.560245 -0.357248 10 1 0 -1.815130 -0.046581 -0.548838 11 6 0 -1.013101 1.950631 -0.257728 12 1 0 -1.987503 2.449915 -0.370187 13 1 0 0.130856 3.788416 -0.321288 14 1 0 0.466858 -1.076056 -0.669504 15 6 0 0.823766 2.224041 -2.226537 16 6 0 0.920618 0.822475 -2.326762 17 6 0 -0.226556 0.365202 -3.159053 18 6 0 -0.383308 2.633238 -2.996828 19 1 0 1.655338 2.919485 -2.087556 20 1 0 1.840822 0.234735 -2.279431 21 8 0 -0.614544 -0.717707 -3.567171 22 8 0 -0.919892 3.699630 -3.251136 23 8 0 -0.993933 1.484497 -3.537844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490532 0.000000 3 C 2.521058 2.714497 0.000000 4 C 1.522972 2.521072 1.490518 0.000000 5 H 1.126128 2.120536 3.259960 2.169926 0.000000 6 H 1.122417 2.151930 3.293187 2.178455 1.800898 7 H 2.169928 3.260420 2.120563 1.126121 2.259022 8 H 2.178457 3.292760 2.151844 1.122425 2.900890 9 C 2.496709 1.393065 2.394467 2.891723 2.984803 10 H 3.475893 2.172344 3.395480 3.987921 3.824140 11 C 2.891605 2.394454 1.393060 2.496790 3.473404 12 H 3.987794 3.395460 2.172335 3.475988 4.504444 13 H 3.512254 3.805925 1.102367 2.211501 4.217803 14 H 2.211526 1.102362 3.805901 3.512220 2.597962 15 C 3.096289 2.915382 2.162378 2.727665 4.194293 16 C 2.727894 2.162370 2.915287 3.095916 3.796099 17 C 3.896695 2.830915 3.768460 4.319011 4.845746 18 C 4.319273 3.768467 2.831014 3.896581 5.350676 19 H 3.349126 3.616717 2.399273 2.665615 4.420759 20 H 2.665738 2.399157 3.616511 3.348569 3.667105 21 O 4.624716 3.373705 4.840701 5.305392 5.438132 22 O 5.305626 4.840677 3.373808 4.624660 6.292870 23 O 4.677831 3.715904 3.715979 4.677676 5.653562 6 7 8 9 10 6 H 0.000000 7 H 2.900438 0.000000 8 H 2.288843 1.800938 0.000000 9 C 3.391747 3.474105 3.834125 0.000000 10 H 4.310961 4.505232 4.932021 1.100632 0.000000 11 C 3.834390 2.985310 3.391601 1.397245 2.171832 12 H 4.932307 3.824679 4.310865 2.171812 2.508809 13 H 4.173950 2.597672 2.496159 3.394202 4.306488 14 H 2.496036 4.218271 4.173376 2.165720 2.506361 15 C 3.260888 3.795841 2.720862 3.048458 3.864475 16 C 2.721824 4.194073 3.259693 2.706470 3.376475 17 C 4.043736 5.350704 4.643343 2.892233 3.083237 18 C 4.644413 4.845705 4.042996 3.398473 3.901820 19 H 3.340897 3.666694 2.231558 3.895825 4.817608 20 H 2.232385 4.420271 3.339508 3.377413 4.054636 21 O 4.723922 6.293017 5.698015 3.468185 3.316949 22 O 5.699088 5.438084 4.723404 4.269699 4.705100 23 O 4.982914 5.653655 4.982033 3.313055 3.457271 11 12 13 14 15 11 C 0.000000 12 H 1.100632 0.000000 13 H 2.165671 2.506276 0.000000 14 H 3.394212 4.306501 4.888480 0.000000 15 C 2.706481 3.376430 2.560735 3.666385 0.000000 16 C 3.048427 3.864442 3.666395 2.560629 1.408479 17 C 3.398518 3.901888 4.460834 2.959038 2.329816 18 C 2.892276 3.083227 2.959275 4.460727 1.489233 19 H 3.377502 4.054645 2.489737 4.403148 1.092919 20 H 3.895698 4.817500 4.403062 2.489542 2.234847 21 O 4.269812 4.705268 5.603259 3.113570 3.538349 22 O 3.468166 3.316843 3.113834 5.603131 2.503499 23 O 3.313127 3.457349 4.113323 4.113116 2.360186 16 17 18 19 20 16 C 0.000000 17 C 1.489233 0.000000 18 C 2.329822 2.279227 0.000000 19 H 2.234835 3.348730 2.250509 0.000000 20 H 1.092911 2.250513 3.348765 2.697982 0.000000 21 O 2.503496 1.220568 3.406992 4.535503 2.931593 22 O 3.538356 3.406993 1.220568 2.931612 4.535554 23 O 2.360190 1.408961 1.408960 3.343825 3.343852 21 22 23 21 O 0.000000 22 O 4.439141 0.000000 23 O 2.234837 2.234837 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 -2.401813 0.761456 -0.515666 2 6 0 -1.303452 1.357213 0.296960 3 6 0 -1.303436 -1.357284 0.296883 4 6 0 -2.401555 -0.761515 -0.516035 5 1 0 -3.376326 1.129208 -0.087591 6 1 0 -2.353154 1.144657 -1.569520 7 1 0 -3.376196 -1.129814 -0.088741 8 1 0 -2.352042 -1.144186 -1.570051 9 6 0 -0.846121 0.698562 1.436108 10 1 0 -0.349124 1.254328 2.245742 11 6 0 -0.846146 -0.698683 1.436070 12 1 0 -0.349125 -1.254481 2.245669 13 1 0 -1.153257 -2.444288 0.191612 14 1 0 -1.153202 2.444193 0.191593 15 6 0 0.277366 -0.704276 -1.026191 16 6 0 0.277269 0.704203 -1.026196 17 6 0 1.466907 1.139656 -0.243280 18 6 0 1.467036 -1.139571 -0.243236 19 1 0 -0.142108 -1.349046 -1.802583 20 1 0 -0.142378 1.348936 -1.802515 21 8 0 1.949376 2.219646 0.057773 22 8 0 1.949575 -2.219495 0.057936 23 8 0 2.154872 0.000090 0.218525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577882 0.8581046 0.6509619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140030 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900631 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909887 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.900627 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909894 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847282 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861271 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206887 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206887 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678887 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265268 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.140041 2 C -0.083436 3 C -0.083432 4 C -0.140030 5 H 0.099369 6 H 0.090113 7 H 0.099373 8 H 0.090106 9 C -0.150353 10 H 0.152718 11 C -0.150351 12 H 0.152716 13 H 0.138722 14 H 0.138729 15 C -0.206887 16 C -0.206887 17 C 0.321113 18 C 0.321113 19 H 0.173268 20 H 0.173270 21 O -0.265268 22 O -0.265265 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049441 2 C 0.055293 3 C 0.055291 4 C 0.049449 9 C 0.002366 11 C 0.002365 15 C -0.033619 16 C -0.033617 17 C 0.321113 18 C 0.321113 21 O -0.265268 22 O -0.265265 23 O -0.258662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= -0.0003 Z= -1.9277 Tot= 6.1662 N-N= 4.686226847421D+02 E-N=-8.394487139934D+02 KE=-4.711707899992D+01 1\1\GINC-CX1-29-15-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\29-Jan-2015\0\\ # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\endo optimisatio n\\0,1\C,1.4812208553,0.613177598,0.3346893281\C,0.3526864071,-0.00991 8758,-0.4135395926\C,0.1661724365,2.6912568987,-0.2202568292\C,1.37678 16919,2.1287145533,0.442777646\H,1.4857468255,0.1698343752,1.369865588 4\H,2.4595734715,0.3293948491,-0.1365991591\H,1.3314849215,2.417872945 3,1.5301984601\H,2.3023149752,2.6070906356,0.0251860999\C,-0.917106947 2,0.560244956,-0.3572482326\H,-1.8151298449,-0.0465811527,-0.548838107 5\C,-1.0131007274,1.9506312718,-0.2577276029\H,-1.9875026082,2.4499151 635,-0.3701871671\H,0.1308560206,3.7884158856,-0.3212882945\H,0.466857 5703,-1.0760562049,-0.6695035426\C,0.8237655415,2.2240407952,-2.226536 9882\C,0.9206176326,0.8224746917,-2.3267619838\C,-0.2265563346,0.36520 22531,-3.1590529687\C,-0.3833076115,2.6332379798,-2.9968277166\H,1.655 3382117,2.919485066,-2.0875563624\H,1.8408220551,0.2347346318,-2.27943 14777\O,-0.6145440195,-0.7177068469,-3.5671708425\O,-0.9198915286,3.69 96295388,-3.2511362636\O,-0.9939330745,1.4844968939,-3.5378442208\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-0.0515048\RMSD=5.810e-09\RMSF=5.80 0e-06\Dipole=1.5818146,-0.0222715,1.8391921\PG=C01 [X(C10H10O3)]\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 29 11:50:18 2015. 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=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----------------- endo optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4812208553,0.613177598,0.3346893281 C,0,0.3526864071,-0.009918758,-0.4135395926 C,0,0.1661724365,2.6912568987,-0.2202568292 C,0,1.3767816919,2.1287145533,0.442777646 H,0,1.4857468255,0.1698343752,1.3698655884 H,0,2.4595734715,0.3293948491,-0.1365991591 H,0,1.3314849215,2.4178729453,1.5301984601 H,0,2.3023149752,2.6070906356,0.0251860999 C,0,-0.9171069472,0.560244956,-0.3572482326 H,0,-1.8151298449,-0.0465811527,-0.5488381075 C,0,-1.0131007274,1.9506312718,-0.2577276029 H,0,-1.9875026082,2.4499151635,-0.3701871671 H,0,0.1308560206,3.7884158856,-0.3212882945 H,0,0.4668575703,-1.0760562049,-0.6695035426 C,0,0.8237655415,2.2240407952,-2.2265369882 C,0,0.9206176326,0.8224746917,-2.3267619838 C,0,-0.2265563346,0.3652022531,-3.1590529687 C,0,-0.3833076115,2.6332379798,-2.9968277166 H,0,1.6553382117,2.919485066,-2.0875563624 H,0,1.8408220551,0.2347346318,-2.2794314777 O,0,-0.6145440195,-0.7177068469,-3.5671708425 O,0,-0.9198915286,3.6996295388,-3.2511362636 O,0,-0.9939330745,1.4844968939,-3.5378442208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1224 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.3992 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3931 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.3993 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.2324 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.3972 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.409 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5595 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.4523 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.0893 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.0748 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.9483 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4355 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.9177 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2598 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 83.0011 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 119.9752 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 123.716 calculate D2E/DX2 analytically ! ! A12 A(14,2,20) 81.593 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 119.9255 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.2584 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 82.9919 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.9707 calculate D2E/DX2 analytically ! ! A17 A(11,3,19) 123.7149 calculate D2E/DX2 analytically ! ! A18 A(13,3,19) 81.5979 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5593 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.0754 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.948 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.4557 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.083 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.4387 calculate D2E/DX2 analytically ! ! A25 A(1,6,20) 99.914 calculate D2E/DX2 analytically ! ! A26 A(2,9,10) 120.7321 calculate D2E/DX2 analytically ! ! A27 A(2,9,11) 118.2148 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 120.3301 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 118.2163 calculate D2E/DX2 analytically ! ! A30 A(3,11,12) 120.7317 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 120.3282 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 106.9988 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 126.1516 calculate D2E/DX2 analytically ! ! A34 A(18,15,19) 120.5072 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 106.9984 calculate D2E/DX2 analytically ! ! A36 A(15,16,20) 126.1535 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 120.5082 calculate D2E/DX2 analytically ! ! A38 A(16,17,21) 134.7612 calculate D2E/DX2 analytically ! ! A39 A(16,17,23) 109.0181 calculate D2E/DX2 analytically ! ! A40 A(21,17,23) 116.2185 calculate D2E/DX2 analytically ! ! A41 A(15,18,22) 134.7614 calculate D2E/DX2 analytically ! ! A42 A(15,18,23) 109.0178 calculate D2E/DX2 analytically ! ! A43 A(22,18,23) 116.2185 calculate D2E/DX2 analytically ! ! A44 A(3,19,15) 64.2902 calculate D2E/DX2 analytically ! ! A45 A(2,20,6) 55.23 calculate D2E/DX2 analytically ! ! A46 A(2,20,16) 64.2951 calculate D2E/DX2 analytically ! ! A47 A(6,20,16) 104.604 calculate D2E/DX2 analytically ! ! A48 A(17,23,18) 107.9641 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.2378 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.8402 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) 92.8325 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 88.48 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -69.442 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) -146.4497 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -156.0027 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 46.0753 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) -30.9324 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0307 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.8351 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.8024 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.7693 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0352 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3977 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.8723 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3232 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0393 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,20) 33.8226 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,20) -92.016 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,20) 149.9797 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -156.0254 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 33.6848 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) 1.0744 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -169.2153 calculate D2E/DX2 analytically ! ! D26 D(20,2,9,10) 101.5598 calculate D2E/DX2 analytically ! ! D27 D(20,2,9,11) -68.73 calculate D2E/DX2 analytically ! ! D28 D(1,2,20,6) 17.1864 calculate D2E/DX2 analytically ! ! D29 D(1,2,20,16) -115.2555 calculate D2E/DX2 analytically ! ! D30 D(9,2,20,6) 138.6655 calculate D2E/DX2 analytically ! ! D31 D(9,2,20,16) 6.2237 calculate D2E/DX2 analytically ! ! D32 D(14,2,20,6) -100.7668 calculate D2E/DX2 analytically ! ! D33 D(14,2,20,16) 126.7914 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 32.1906 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -88.5301 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 155.9502 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -169.8834 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 69.3959 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -46.1238 calculate D2E/DX2 analytically ! ! D40 D(19,3,4,1) -92.8747 calculate D2E/DX2 analytically ! ! D41 D(19,3,4,7) 146.4046 calculate D2E/DX2 analytically ! ! D42 D(19,3,4,8) 30.8849 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -33.6739 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.0418 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 169.2213 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -1.063 calculate D2E/DX2 analytically ! ! D47 D(19,3,11,9) 68.7334 calculate D2E/DX2 analytically ! ! D48 D(19,3,11,12) -101.5508 calculate D2E/DX2 analytically ! ! D49 D(4,3,19,15) 115.2501 calculate D2E/DX2 analytically ! ! D50 D(11,3,19,15) -6.2319 calculate D2E/DX2 analytically ! ! D51 D(13,3,19,15) -126.7971 calculate D2E/DX2 analytically ! ! D52 D(1,6,20,2) -23.289 calculate D2E/DX2 analytically ! ! D53 D(1,6,20,16) 20.1147 calculate D2E/DX2 analytically ! ! D54 D(2,9,11,3) 0.0029 calculate D2E/DX2 analytically ! ! D55 D(2,9,11,12) 170.3278 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,3) -170.3274 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -0.0024 calculate D2E/DX2 analytically ! ! D58 D(18,15,16,17) 0.0018 calculate D2E/DX2 analytically ! ! D59 D(18,15,16,20) 151.7421 calculate D2E/DX2 analytically ! ! D60 D(19,15,16,17) -151.733 calculate D2E/DX2 analytically ! ! D61 D(19,15,16,20) 0.0073 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,22) -179.0963 calculate D2E/DX2 analytically ! ! D63 D(16,15,18,23) 0.324 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,22) -25.4438 calculate D2E/DX2 analytically ! ! D65 D(19,15,18,23) 153.9766 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,3) -110.8819 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,3) 100.8287 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,21) 179.0886 calculate D2E/DX2 analytically ! ! D69 D(15,16,17,23) -0.3271 calculate D2E/DX2 analytically ! ! D70 D(20,16,17,21) 25.4306 calculate D2E/DX2 analytically ! ! D71 D(20,16,17,23) -153.9851 calculate D2E/DX2 analytically ! ! D72 D(15,16,20,2) 110.8851 calculate D2E/DX2 analytically ! ! D73 D(15,16,20,6) 72.0974 calculate D2E/DX2 analytically ! ! D74 D(17,16,20,2) -100.8197 calculate D2E/DX2 analytically ! ! D75 D(17,16,20,6) -139.6074 calculate D2E/DX2 analytically ! ! D76 D(16,17,23,18) 0.5301 calculate D2E/DX2 analytically ! ! D77 D(21,17,23,18) -179.0075 calculate D2E/DX2 analytically ! ! D78 D(15,18,23,17) -0.5289 calculate D2E/DX2 analytically ! ! D79 D(22,18,23,17) 179.0123 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481221 0.613178 0.334689 2 6 0 0.352686 -0.009919 -0.413540 3 6 0 0.166172 2.691257 -0.220257 4 6 0 1.376782 2.128715 0.442778 5 1 0 1.485747 0.169834 1.369866 6 1 0 2.459573 0.329395 -0.136599 7 1 0 1.331485 2.417873 1.530198 8 1 0 2.302315 2.607091 0.025186 9 6 0 -0.917107 0.560245 -0.357248 10 1 0 -1.815130 -0.046581 -0.548838 11 6 0 -1.013101 1.950631 -0.257728 12 1 0 -1.987503 2.449915 -0.370187 13 1 0 0.130856 3.788416 -0.321288 14 1 0 0.466858 -1.076056 -0.669504 15 6 0 0.823766 2.224041 -2.226537 16 6 0 0.920618 0.822475 -2.326762 17 6 0 -0.226556 0.365202 -3.159053 18 6 0 -0.383308 2.633238 -2.996828 19 1 0 1.655338 2.919485 -2.087556 20 1 0 1.840822 0.234735 -2.279431 21 8 0 -0.614544 -0.717707 -3.567171 22 8 0 -0.919892 3.699630 -3.251136 23 8 0 -0.993933 1.484497 -3.537844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490532 0.000000 3 C 2.521058 2.714497 0.000000 4 C 1.522972 2.521072 1.490518 0.000000 5 H 1.126128 2.120536 3.259960 2.169926 0.000000 6 H 1.122417 2.151930 3.293187 2.178455 1.800898 7 H 2.169928 3.260420 2.120563 1.126121 2.259022 8 H 2.178457 3.292760 2.151844 1.122425 2.900890 9 C 2.496709 1.393065 2.394467 2.891723 2.984803 10 H 3.475893 2.172344 3.395480 3.987921 3.824140 11 C 2.891605 2.394454 1.393060 2.496790 3.473404 12 H 3.987794 3.395460 2.172335 3.475988 4.504444 13 H 3.512254 3.805925 1.102367 2.211501 4.217803 14 H 2.211526 1.102362 3.805901 3.512220 2.597962 15 C 3.096289 2.915382 2.162378 2.727665 4.194293 16 C 2.727894 2.162370 2.915287 3.095916 3.796099 17 C 3.896695 2.830915 3.768460 4.319011 4.845746 18 C 4.319273 3.768467 2.831014 3.896581 5.350676 19 H 3.349126 3.616717 2.399273 2.665615 4.420759 20 H 2.665738 2.399157 3.616511 3.348569 3.667105 21 O 4.624716 3.373705 4.840701 5.305392 5.438132 22 O 5.305626 4.840677 3.373808 4.624660 6.292870 23 O 4.677831 3.715904 3.715979 4.677676 5.653562 6 7 8 9 10 6 H 0.000000 7 H 2.900438 0.000000 8 H 2.288843 1.800938 0.000000 9 C 3.391747 3.474105 3.834125 0.000000 10 H 4.310961 4.505232 4.932021 1.100632 0.000000 11 C 3.834390 2.985310 3.391601 1.397245 2.171832 12 H 4.932307 3.824679 4.310865 2.171812 2.508809 13 H 4.173950 2.597672 2.496159 3.394202 4.306488 14 H 2.496036 4.218271 4.173376 2.165720 2.506361 15 C 3.260888 3.795841 2.720862 3.048458 3.864475 16 C 2.721824 4.194073 3.259693 2.706470 3.376475 17 C 4.043736 5.350704 4.643343 2.892233 3.083237 18 C 4.644413 4.845705 4.042996 3.398473 3.901820 19 H 3.340897 3.666694 2.231558 3.895825 4.817608 20 H 2.232385 4.420271 3.339508 3.377413 4.054636 21 O 4.723922 6.293017 5.698015 3.468185 3.316949 22 O 5.699088 5.438084 4.723404 4.269699 4.705100 23 O 4.982914 5.653655 4.982033 3.313055 3.457271 11 12 13 14 15 11 C 0.000000 12 H 1.100632 0.000000 13 H 2.165671 2.506276 0.000000 14 H 3.394212 4.306501 4.888480 0.000000 15 C 2.706481 3.376430 2.560735 3.666385 0.000000 16 C 3.048427 3.864442 3.666395 2.560629 1.408479 17 C 3.398518 3.901888 4.460834 2.959038 2.329816 18 C 2.892276 3.083227 2.959275 4.460727 1.489233 19 H 3.377502 4.054645 2.489737 4.403148 1.092919 20 H 3.895698 4.817500 4.403062 2.489542 2.234847 21 O 4.269812 4.705268 5.603259 3.113570 3.538349 22 O 3.468166 3.316843 3.113834 5.603131 2.503499 23 O 3.313127 3.457349 4.113323 4.113116 2.360186 16 17 18 19 20 16 C 0.000000 17 C 1.489233 0.000000 18 C 2.329822 2.279227 0.000000 19 H 2.234835 3.348730 2.250509 0.000000 20 H 1.092911 2.250513 3.348765 2.697982 0.000000 21 O 2.503496 1.220568 3.406992 4.535503 2.931593 22 O 3.538356 3.406993 1.220568 2.931612 4.535554 23 O 2.360190 1.408961 1.408960 3.343825 3.343852 21 22 23 21 O 0.000000 22 O 4.439141 0.000000 23 O 2.234837 2.234837 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 -2.401813 0.761456 -0.515666 2 6 0 -1.303452 1.357213 0.296960 3 6 0 -1.303436 -1.357284 0.296883 4 6 0 -2.401555 -0.761515 -0.516035 5 1 0 -3.376326 1.129208 -0.087591 6 1 0 -2.353154 1.144657 -1.569520 7 1 0 -3.376196 -1.129814 -0.088741 8 1 0 -2.352042 -1.144186 -1.570051 9 6 0 -0.846121 0.698562 1.436108 10 1 0 -0.349124 1.254328 2.245742 11 6 0 -0.846146 -0.698683 1.436070 12 1 0 -0.349125 -1.254481 2.245669 13 1 0 -1.153257 -2.444288 0.191612 14 1 0 -1.153202 2.444193 0.191593 15 6 0 0.277366 -0.704276 -1.026191 16 6 0 0.277269 0.704203 -1.026196 17 6 0 1.466907 1.139656 -0.243280 18 6 0 1.467036 -1.139571 -0.243236 19 1 0 -0.142108 -1.349046 -1.802583 20 1 0 -0.142378 1.348936 -1.802515 21 8 0 1.949376 2.219646 0.057773 22 8 0 1.949575 -2.219495 0.057936 23 8 0 2.154872 0.000090 0.218525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577882 0.8581046 0.6509619 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226847421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515047878258E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140030 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900631 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909887 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.900627 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909894 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847282 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861271 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206887 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206887 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678887 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265268 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.140041 2 C -0.083436 3 C -0.083432 4 C -0.140030 5 H 0.099369 6 H 0.090113 7 H 0.099373 8 H 0.090106 9 C -0.150353 10 H 0.152718 11 C -0.150351 12 H 0.152716 13 H 0.138722 14 H 0.138729 15 C -0.206887 16 C -0.206887 17 C 0.321113 18 C 0.321113 19 H 0.173268 20 H 0.173270 21 O -0.265268 22 O -0.265265 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049441 2 C 0.055293 3 C 0.055291 4 C 0.049449 9 C 0.002366 11 C 0.002365 15 C -0.033619 16 C -0.033617 17 C 0.321113 18 C 0.321113 21 O -0.265268 22 O -0.265265 23 O -0.258662 APT charges: 1 1 C -0.041890 2 C -0.066565 3 C -0.066576 4 C -0.041887 5 H 0.050486 6 H 0.036102 7 H 0.050496 8 H 0.036082 9 C -0.188969 10 H 0.147460 11 C -0.188981 12 H 0.147452 13 H 0.098177 14 H 0.098178 15 C -0.150677 16 C -0.150683 17 C 1.115008 18 C 1.114999 19 H 0.116794 20 H 0.116793 21 O -0.711028 22 O -0.711023 23 O -0.809749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044698 2 C 0.031613 3 C 0.031601 4 C 0.044691 9 C -0.041509 11 C -0.041529 15 C -0.033883 16 C -0.033890 17 C 1.115008 18 C 1.114999 21 O -0.711028 22 O -0.711023 23 O -0.809749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= -0.0003 Z= -1.9277 Tot= 6.1662 N-N= 4.686226847421D+02 E-N=-8.394487139958D+02 KE=-4.711707900049D+01 Exact polarizability: 98.589 -0.001 121.594 -0.850 0.000 82.629 Approx polarizability: 66.325 -0.002 116.029 -0.816 0.000 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3870 -1.6654 -1.5319 -0.3370 -0.0104 0.4843 Low frequencies --- 1.6370 62.4374 111.7413 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5154957 23.5718937 8.9850319 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3870 62.4373 111.7413 Red. masses -- 6.7018 4.3325 6.8016 Frc consts -- 2.5676 0.0100 0.0500 IR Inten -- 71.5960 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 5 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 6 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 7 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 9 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 10 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 11 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 15 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.5972 166.3806 188.0556 Red. masses -- 7.1841 15.5205 2.2250 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2326 0.9929 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.02 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 4 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 5 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 6 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 7 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 9 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 10 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 11 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 12 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 14 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 15 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 20 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7798 241.4633 340.3487 Red. masses -- 4.0733 3.2222 3.0428 Frc consts -- 0.1180 0.1107 0.2077 IR Inten -- 4.6943 0.6165 0.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 5 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 6 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 7 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.34 8 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 9 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 10 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 11 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 13 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 14 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 20 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2919 447.5303 492.3980 Red. masses -- 10.8452 7.7070 2.1132 Frc consts -- 0.9833 0.9094 0.3019 IR Inten -- 18.4981 0.2208 0.3108 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 4 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 5 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 6 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 7 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 8 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 9 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 10 1 0.07 0.00 0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 11 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 12 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 13 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 15 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 16 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 17 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 18 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 19 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 20 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 21 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 22 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6516 583.2024 600.5838 Red. masses -- 6.4140 5.5390 5.4331 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8641 0.8276 0.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 2 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 4 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 0.15 -0.03 0.11 5 1 0.08 -0.10 0.12 -0.19 0.14 -0.09 0.16 -0.13 0.28 6 1 0.05 -0.05 0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 7 1 -0.08 -0.10 -0.12 0.19 0.14 0.08 0.16 0.13 0.28 8 1 -0.05 -0.05 -0.07 0.28 0.17 0.12 -0.11 0.03 0.08 9 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 10 1 -0.05 0.02 0.12 -0.09 -0.04 -0.26 -0.15 -0.19 -0.01 11 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 12 1 0.05 0.02 -0.12 0.09 -0.04 0.26 -0.15 0.19 0.00 13 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 14 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 0.07 0.30 0.00 15 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 16 6 0.19 0.13 0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 17 6 0.23 -0.13 0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 18 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 19 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 20 1 0.32 0.33 0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 21 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 22 8 0.19 0.09 0.09 0.05 0.03 0.02 0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8515 698.3399 732.3249 Red. masses -- 7.2711 12.1312 5.9008 Frc consts -- 1.9684 3.4857 1.8645 IR Inten -- 6.6275 1.3989 5.9373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 2 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 5 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 7 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 9 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 11 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 12 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 13 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 14 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 15 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 16 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 17 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 18 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 19 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 20 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 21 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 23 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3463 800.3289 801.8482 Red. masses -- 6.3599 1.2580 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2967 0.8667 62.6343 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.11 6 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 7 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 9 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 10 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 11 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 12 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 13 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 14 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 15 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 17 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6902 895.8481 974.0026 Red. masses -- 1.5253 1.1396 1.5949 Frc consts -- 0.6955 0.5388 0.8915 IR Inten -- 1.6610 15.7414 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 5 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 6 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 7 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 8 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 9 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 10 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 11 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 12 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 13 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 14 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 15 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 17 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 19 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 20 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7490 982.9062 995.1551 Red. masses -- 1.3121 1.4262 1.9005 Frc consts -- 0.7436 0.8118 1.1089 IR Inten -- 1.7856 6.1649 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 2 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 4 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 5 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 6 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 7 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 9 6 0.05 0.00 0.00 0.11 -0.02 -0.06 -0.04 -0.06 -0.08 10 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 11 6 0.05 0.00 0.00 -0.11 -0.02 0.06 0.04 -0.06 0.08 12 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 13 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.26 0.06 0.14 14 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 15 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 17 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 19 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 20 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7355 1060.3911 1071.3635 Red. masses -- 2.1776 1.6520 1.9841 Frc consts -- 1.4381 1.0945 1.3418 IR Inten -- 1.7692 2.3221 7.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 -0.03 0.00 0.04 2 6 0.07 0.07 0.02 0.04 -0.04 -0.04 0.04 0.01 -0.02 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 -0.04 0.01 0.02 4 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 0.02 0.00 -0.04 5 1 -0.07 0.17 -0.08 -0.11 0.08 -0.20 -0.09 0.00 -0.15 6 1 -0.08 0.18 -0.04 0.40 0.13 0.16 0.11 -0.04 0.02 7 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 0.09 0.00 0.15 8 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 -0.11 -0.04 -0.02 9 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 10 1 0.09 -0.16 0.08 -0.03 0.20 -0.17 0.03 -0.02 -0.02 11 6 0.01 0.02 0.02 0.05 0.01 0.04 0.02 0.00 0.00 12 1 0.09 0.16 0.08 0.03 0.20 0.18 -0.03 -0.02 0.02 13 1 0.25 -0.09 0.45 0.22 0.01 -0.08 0.04 0.03 -0.04 14 1 0.25 0.09 0.45 -0.21 0.01 0.08 -0.04 0.03 0.04 15 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 0.06 0.03 0.09 16 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 -0.06 0.03 -0.09 17 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.03 0.03 0.05 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.03 -0.05 19 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 0.56 -0.30 0.08 20 1 -0.05 0.19 0.11 -0.06 0.19 0.22 -0.56 -0.30 -0.08 21 8 0.01 0.03 0.01 0.00 -0.02 0.00 0.01 0.06 0.00 22 8 0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0407 1099.5341 1099.7044 Red. masses -- 1.5943 2.3420 1.7801 Frc consts -- 1.1243 1.6682 1.2684 IR Inten -- 5.1904 7.7856 13.9552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 0.02 -0.01 0.10 0.01 0.02 2 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.10 -0.08 0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 4 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 -0.02 5 1 0.05 0.19 0.01 0.00 0.02 0.03 0.23 0.18 0.23 6 1 -0.06 -0.05 -0.05 0.00 0.03 0.00 0.08 0.25 0.10 7 1 0.05 -0.19 0.01 0.02 -0.03 0.04 -0.23 0.18 -0.22 8 1 -0.06 0.05 -0.05 0.01 -0.04 0.01 -0.08 0.25 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 10 1 0.02 -0.03 0.01 0.00 -0.02 0.01 -0.14 0.34 -0.19 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 12 1 0.02 0.03 0.01 -0.01 0.01 0.00 0.14 0.34 0.19 13 1 -0.03 -0.03 0.16 0.04 0.00 0.05 -0.05 -0.11 0.16 14 1 -0.03 0.03 0.16 0.03 0.01 0.06 0.05 -0.11 -0.16 15 6 0.10 0.03 0.06 0.12 -0.01 0.10 0.04 0.02 0.00 16 6 0.10 -0.03 0.06 0.13 0.01 0.10 -0.04 0.02 0.01 17 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 18 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.02 0.00 19 1 -0.27 0.55 -0.16 0.43 -0.42 0.28 -0.01 -0.13 0.15 20 1 -0.27 -0.55 -0.16 0.42 0.43 0.29 0.02 -0.11 -0.13 21 8 -0.02 -0.05 -0.02 -0.04 -0.07 -0.02 0.00 0.02 0.00 22 8 -0.02 0.05 -0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 23 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1165.4493 1170.7254 1182.0095 Red. masses -- 1.2128 1.1503 1.2222 Frc consts -- 0.9706 0.9289 1.0061 IR Inten -- 1.6760 1.5633 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 2 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 5 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 6 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 7 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 8 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 9 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 10 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 11 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 12 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 13 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 14 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 20 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 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 37 38 39 A A A Frequencies -- 1201.5343 1204.0962 1208.9252 Red. masses -- 1.4138 1.1491 3.0699 Frc consts -- 1.2026 0.9816 2.6435 IR Inten -- 1.1213 33.0124 234.0950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 2 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 5 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 -0.03 -0.04 -0.01 6 1 -0.02 0.08 0.01 0.06 0.21 0.06 -0.02 -0.13 -0.04 7 1 -0.13 0.11 -0.13 -0.01 -0.01 0.00 0.03 -0.04 0.01 8 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 0.02 -0.13 0.04 9 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 10 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 -0.02 0.14 -0.08 11 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 0.01 0.00 12 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 0.02 0.14 0.08 13 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 -0.18 0.00 -0.31 14 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 0.18 0.00 0.31 15 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 16 6 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.02 17 6 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.12 0.14 -0.10 18 6 0.00 0.00 0.00 0.03 0.03 0.02 0.12 0.14 0.10 19 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 -0.33 0.33 -0.16 20 1 -0.07 0.01 0.04 0.04 0.08 0.06 0.33 0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4122 1306.5231 1335.6728 Red. masses -- 1.1164 2.8476 1.3215 Frc consts -- 1.0121 2.8639 1.3890 IR Inten -- 2.6971 10.9740 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 5 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 6 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 7 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 8 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 9 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 10 1 -0.02 0.04 -0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 11 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 12 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 14 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 15 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 16 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 20 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 21 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4373 1391.4916 1403.8601 Red. masses -- 1.1158 7.9110 1.4346 Frc consts -- 1.2728 9.0249 1.6659 IR Inten -- 3.2082 207.0509 10.5478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.03 0.00 0.01 -0.08 -0.08 -0.05 2 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.06 5 1 -0.07 0.25 -0.41 -0.03 0.12 -0.20 0.11 -0.17 0.41 6 1 -0.43 0.24 0.08 -0.21 0.09 0.03 0.48 -0.11 -0.03 7 1 0.07 0.25 0.41 -0.01 -0.05 -0.08 0.11 0.17 0.42 8 1 0.44 0.24 -0.08 -0.09 -0.02 0.00 0.48 0.12 -0.03 9 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 10 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 11 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 12 1 0.01 0.04 0.03 0.00 0.02 -0.01 0.01 -0.04 0.00 13 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 14 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 15 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 17 6 -0.01 0.00 -0.01 0.34 -0.22 0.23 0.02 -0.01 0.01 18 6 -0.01 0.00 0.00 0.34 0.22 0.23 0.02 0.01 0.01 19 1 -0.03 0.01 0.01 -0.23 0.24 -0.18 -0.04 0.02 0.00 20 1 0.04 0.02 0.00 -0.22 -0.24 -0.18 -0.04 -0.02 0.00 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.01 0.00 0.00 -0.27 0.00 -0.18 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2243 1441.4086 1480.0530 Red. masses -- 2.0990 2.3168 5.6586 Frc consts -- 2.4525 2.8360 7.3032 IR Inten -- 1.5308 3.1198 98.2231 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 2 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 3 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 4 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 5 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 6 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 7 1 -0.05 0.34 0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 8 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 9 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 10 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 11 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 12 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 13 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 19 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 20 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9532 1672.4755 1695.3482 Red. masses -- 4.5392 9.5410 8.4343 Frc consts -- 6.3835 15.7241 14.2830 IR Inten -- 2.7984 13.5395 18.2333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 4 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 5 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 6 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 7 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 8 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 9 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 10 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 11 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 12 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 13 1 -0.19 0.05 -0.34 0.04 0.10 0.12 0.11 -0.15 0.08 14 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 15 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 0.02 0.01 0.00 16 6 0.01 0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 20 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3492 2175.7805 2985.5386 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7042 IR Inten -- 616.7920 199.8042 0.5086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 7 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0525 3078.4169 3079.3037 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8570 5.8772 IR Inten -- 11.2926 6.3320 2.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 5 1 0.51 -0.20 -0.21 0.33 -0.11 -0.16 0.37 -0.13 -0.18 6 1 0.00 0.14 -0.36 -0.04 -0.19 0.54 -0.04 -0.19 0.55 7 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 8 1 0.00 -0.14 -0.36 -0.04 0.20 0.56 0.04 -0.18 -0.52 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 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -- 3164.4722 3165.4399 3179.5111 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6636 10.5177 46.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 10 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 0.31 0.35 0.51 11 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 12 1 0.07 -0.08 0.12 0.08 -0.10 0.14 -0.31 0.35 -0.51 13 1 -0.10 0.69 0.07 -0.09 0.66 0.07 -0.02 0.16 0.02 14 1 0.09 0.67 -0.07 -0.10 -0.68 0.07 0.02 0.16 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 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 -- 3189.8812 3220.2774 3227.0868 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6022 6.6723 IR Inten -- 73.8539 52.8165 86.2589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 14 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.50 20 1 0.01 -0.02 0.02 -0.27 0.41 -0.50 0.27 -0.42 0.50 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 1434.853012103.171482772.42204 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.7 (Joules/Mol) 116.08885 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.44 239.38 270.57 (Kelvin) 319.09 347.41 489.69 564.42 643.90 708.45 790.83 839.10 864.11 975.28 1004.75 1053.65 1112.67 1151.49 1153.68 1265.68 1288.92 1401.37 1411.08 1414.18 1431.80 1523.28 1525.66 1541.45 1574.08 1581.98 1582.23 1676.82 1684.41 1700.65 1728.74 1732.42 1739.37 1784.67 1879.79 1921.73 2001.97 2002.04 2019.84 2026.12 2073.86 2129.46 2222.84 2406.32 2439.22 3020.49 3130.46 4295.52 4327.91 4429.15 4430.43 4552.96 4554.36 4574.60 4589.52 4633.26 4643.05 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339863D-68 -68.468696 -157.654998 Total V=0 0.421619D+17 16.624920 38.280293 Vib (Bot) 0.351456D-82 -82.454128 -189.857647 Vib (Bot) 1 0.330640D+01 0.519356 1.195861 Vib (Bot) 2 0.183223D+01 0.262979 0.605532 Vib (Bot) 3 0.180156D+01 0.255650 0.588655 Vib (Bot) 4 0.121265D+01 0.083736 0.192809 Vib (Bot) 5 0.106501D+01 0.027354 0.062985 Vib (Bot) 6 0.891225D+00 -0.050013 -0.115158 Vib (Bot) 7 0.811510D+00 -0.090706 -0.208859 Vib (Bot) 8 0.545453D+00 -0.263243 -0.606139 Vib (Bot) 9 0.456895D+00 -0.340184 -0.783302 Vib (Bot) 10 0.383953D+00 -0.415722 -0.957236 Vib (Bot) 11 0.336026D+00 -0.473627 -1.090566 Vib (Bot) 12 0.285608D+00 -0.544229 -1.253134 Vib (Bot) 13 0.260447D+00 -0.584281 -1.345357 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392413 Vib (V=0) 0.436001D+03 2.639487 6.077644 Vib (V=0) 1 0.384400D+01 0.584783 1.346512 Vib (V=0) 2 0.239923D+01 0.380071 0.875146 Vib (V=0) 3 0.236966D+01 0.374686 0.862747 Vib (V=0) 4 0.181169D+01 0.258083 0.594259 Vib (V=0) 5 0.167654D+01 0.224414 0.516733 Vib (V=0) 6 0.152190D+01 0.182386 0.419960 Vib (V=0) 7 0.145318D+01 0.162319 0.373753 Vib (V=0) 8 0.123994D+01 0.093402 0.215067 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113041D+01 0.053237 0.122583 Vib (V=0) 11 0.110242D+01 0.042348 0.097511 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015117 13.850319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005427 -0.000001120 0.000014494 2 6 -0.000001787 0.000008344 -0.000006439 3 6 -0.000012457 0.000004419 -0.000015230 4 6 -0.000003951 -0.000006714 0.000015075 5 1 0.000000693 -0.000001680 -0.000001181 6 1 -0.000002081 0.000003122 -0.000013082 7 1 0.000002347 0.000001635 -0.000000585 8 1 0.000002824 -0.000002351 -0.000000236 9 6 0.000010118 -0.000001252 0.000003773 10 1 0.000001645 0.000002697 -0.000004620 11 6 0.000009009 -0.000003852 0.000002675 12 1 0.000001430 0.000000201 0.000000336 13 1 0.000000711 0.000001142 0.000005491 14 1 -0.000003753 -0.000003813 0.000009731 15 6 -0.000009479 0.000002069 -0.000004003 16 6 -0.000013223 -0.000004054 -0.000000793 17 6 0.000001381 0.000001200 -0.000003150 18 6 -0.000001622 -0.000001715 0.000002434 19 1 0.000008091 0.000002087 -0.000000656 20 1 0.000015292 0.000000685 -0.000002978 21 8 -0.000001194 -0.000000594 0.000001588 22 8 0.000000741 0.000000045 -0.000001009 23 8 0.000000694 -0.000000498 -0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015292 RMS 0.000005800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010406 RMS 0.000002639 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13190 0.00112 0.00412 0.00849 0.01002 Eigenvalues --- 0.01070 0.01150 0.01253 0.01394 0.01684 Eigenvalues --- 0.01850 0.02047 0.02143 0.02481 0.02940 Eigenvalues --- 0.03223 0.03401 0.03551 0.03764 0.03887 Eigenvalues --- 0.04487 0.04542 0.04999 0.05098 0.06144 Eigenvalues --- 0.06480 0.06731 0.07678 0.07811 0.07884 Eigenvalues --- 0.08923 0.09512 0.11141 0.11351 0.12795 Eigenvalues --- 0.13719 0.16673 0.17222 0.23756 0.27418 Eigenvalues --- 0.28243 0.30391 0.31016 0.31703 0.32894 Eigenvalues --- 0.33903 0.34659 0.35236 0.35746 0.35992 Eigenvalues --- 0.36498 0.37033 0.38543 0.39614 0.40192 Eigenvalues --- 0.42818 0.44662 0.51024 0.55265 0.62595 Eigenvalues --- 0.69817 1.17463 1.18574 Eigenvectors required to have negative eigenvalues: R7 R11 A44 A46 D66 1 0.34224 0.32780 0.30986 0.26465 0.22895 R18 A47 D60 R16 D72 1 -0.21029 0.18462 -0.18016 0.17667 -0.17493 Angle between quadratic step and forces= 72.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020599 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 -0.00001 0.00000 0.00000 0.00000 2.81670 R2 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R3 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R4 2.12106 0.00000 0.00000 0.00002 0.00002 2.12109 R5 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R6 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R7 4.53375 0.00000 0.00000 0.00025 0.00025 4.53400 R8 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R9 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.53397 0.00000 0.00000 0.00003 0.00003 4.53400 R12 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R13 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R14 4.21860 0.00000 0.00000 -0.00085 -0.00085 4.21775 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R16 2.64041 0.00000 0.00000 -0.00001 -0.00001 2.64040 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 2.66164 0.00000 0.00000 0.00002 0.00002 2.66166 R19 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R20 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R21 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R22 2.06530 0.00001 0.00000 0.00003 0.00003 2.06534 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A2 1.87540 0.00000 0.00000 0.00007 0.00007 1.87546 A3 1.92142 0.00000 0.00000 -0.00012 -0.00012 1.92130 A4 1.90371 0.00000 0.00000 0.00006 0.00006 1.90377 A5 1.91896 0.00000 0.00000 -0.00006 -0.00006 1.91890 A6 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771 A7 2.09296 0.00000 0.00000 0.00007 0.00007 2.09303 A8 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A9 1.44864 0.00000 0.00000 -0.00006 -0.00006 1.44858 A10 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A11 2.15925 0.00000 0.00000 -0.00008 -0.00008 2.15917 A12 1.42407 0.00000 0.00000 0.00019 0.00019 1.42425 A13 2.09309 -0.00001 0.00000 -0.00007 -0.00007 2.09302 A14 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A15 1.44848 0.00001 0.00000 0.00010 0.00010 1.44858 A16 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A17 2.15923 0.00000 0.00000 -0.00006 -0.00006 2.15917 A18 1.42415 0.00000 0.00000 0.00010 0.00010 1.42425 A19 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A20 1.90372 0.00000 0.00000 0.00005 0.00005 1.90377 A21 1.91895 0.00000 0.00000 -0.00006 -0.00006 1.91890 A22 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A23 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 1.74383 0.00000 0.00000 0.00046 0.00046 1.74428 A26 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A27 2.06324 0.00000 0.00000 0.00003 0.00003 2.06326 A28 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A29 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A30 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A32 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A33 2.20176 0.00000 0.00000 -0.00006 -0.00006 2.20170 A34 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A35 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.20179 0.00000 0.00000 -0.00009 -0.00009 2.20170 A37 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A38 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A39 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A40 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A41 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A42 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A43 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A44 1.12207 0.00000 0.00000 0.00000 0.00000 1.12207 A45 0.96395 0.00000 0.00000 0.00002 0.00002 0.96396 A46 1.12216 0.00000 0.00000 -0.00009 -0.00009 1.12207 A47 1.82568 0.00000 0.00000 -0.00016 -0.00016 1.82552 A48 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.56265 0.00000 0.00000 0.00045 0.00045 -0.56220 D2 2.96427 0.00000 0.00000 0.00052 0.00052 2.96480 D3 1.62023 0.00000 0.00000 0.00033 0.00033 1.62057 D4 1.54427 0.00000 0.00000 0.00058 0.00058 1.54484 D5 -1.21199 0.00000 0.00000 0.00065 0.00065 -1.21134 D6 -2.55603 0.00000 0.00000 0.00046 0.00046 -2.55557 D7 -2.72276 0.00000 0.00000 0.00062 0.00062 -2.72214 D8 0.80417 0.00001 0.00000 0.00069 0.00069 0.80486 D9 -0.53987 0.00000 0.00000 0.00050 0.00050 -0.53937 D10 0.00053 0.00000 0.00000 -0.00054 -0.00054 0.00000 D11 2.09152 0.00000 0.00000 -0.00049 -0.00049 2.09103 D12 -2.16076 0.00000 0.00000 -0.00049 -0.00049 -2.16125 D13 -2.09037 0.00000 0.00000 -0.00066 -0.00066 -2.09103 D14 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D15 2.03152 0.00000 0.00000 -0.00062 -0.00062 2.03091 D16 2.16198 -0.00001 0.00000 -0.00073 -0.00073 2.16125 D17 -2.03022 0.00000 0.00000 -0.00068 -0.00068 -2.03091 D18 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D19 0.59032 0.00000 0.00000 -0.00034 -0.00034 0.58997 D20 -1.60598 0.00000 0.00000 -0.00022 -0.00022 -1.60620 D21 2.61764 0.00000 0.00000 -0.00029 -0.00029 2.61735 D22 -2.72316 0.00000 0.00000 -0.00023 -0.00023 -2.72339 D23 0.58791 0.00000 0.00000 -0.00013 -0.00013 0.58778 D24 0.01875 0.00000 0.00000 -0.00030 -0.00030 0.01845 D25 -2.95336 0.00000 0.00000 -0.00021 -0.00021 -2.95357 D26 1.77255 0.00000 0.00000 -0.00013 -0.00013 1.77242 D27 -1.19956 0.00000 0.00000 -0.00004 -0.00004 -1.19960 D28 0.29996 0.00000 0.00000 -0.00018 -0.00018 0.29978 D29 -2.01159 0.00000 0.00000 0.00000 0.00000 -2.01159 D30 2.42017 0.00000 0.00000 -0.00017 -0.00017 2.42000 D31 0.10862 0.00000 0.00000 0.00002 0.00002 0.10864 D32 -1.75871 0.00000 0.00000 -0.00011 -0.00011 -1.75882 D33 2.21293 0.00000 0.00000 0.00007 0.00007 2.21300 D34 0.56183 0.00000 0.00000 0.00037 0.00037 0.56220 D35 -1.54514 0.00000 0.00000 0.00030 0.00030 -1.54484 D36 2.72184 0.00000 0.00000 0.00030 0.00030 2.72214 D37 -2.96502 0.00000 0.00000 0.00023 0.00023 -2.96480 D38 1.21119 0.00000 0.00000 0.00016 0.00016 1.21134 D39 -0.80501 0.00000 0.00000 0.00016 0.00016 -0.80486 D40 -1.62097 0.00000 0.00000 0.00040 0.00040 -1.62057 D41 2.55524 0.00000 0.00000 0.00033 0.00033 2.55557 D42 0.53904 0.00000 0.00000 0.00033 0.00033 0.53937 D43 -0.58772 0.00000 0.00000 -0.00006 -0.00006 -0.58778 D44 2.72344 0.00000 0.00000 -0.00006 -0.00006 2.72339 D45 2.95347 0.00000 0.00000 0.00011 0.00011 2.95357 D46 -0.01855 0.00000 0.00000 0.00010 0.00010 -0.01845 D47 1.19962 0.00000 0.00000 -0.00002 -0.00002 1.19960 D48 -1.77240 0.00000 0.00000 -0.00002 -0.00002 -1.77242 D49 2.01149 0.00000 0.00000 0.00009 0.00009 2.01159 D50 -0.10877 0.00000 0.00000 0.00013 0.00013 -0.10864 D51 -2.21303 0.00000 0.00000 0.00003 0.00003 -2.21300 D52 -0.40647 0.00000 0.00000 0.00023 0.00023 -0.40624 D53 0.35107 0.00000 0.00000 0.00031 0.00031 0.35138 D54 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D55 2.97278 0.00000 0.00000 -0.00005 -0.00005 2.97273 D56 -2.97277 0.00000 0.00000 0.00004 0.00004 -2.97273 D57 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D58 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D59 2.64840 0.00000 0.00000 -0.00015 -0.00015 2.64825 D60 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D61 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D62 -3.12582 0.00000 0.00000 0.00005 0.00005 -3.12578 D63 0.00566 0.00000 0.00000 0.00001 0.00001 0.00566 D64 -0.44408 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D65 2.68740 0.00000 0.00000 -0.00005 -0.00005 2.68735 D66 -1.93525 0.00000 0.00000 -0.00005 -0.00005 -1.93531 D67 1.75979 0.00000 0.00000 -0.00001 -0.00001 1.75978 D68 3.12569 0.00000 0.00000 0.00009 0.00009 3.12578 D69 -0.00571 0.00000 0.00000 0.00005 0.00005 -0.00566 D70 0.44385 0.00000 0.00000 0.00024 0.00024 0.44409 D71 -2.68755 0.00000 0.00000 0.00020 0.00020 -2.68735 D72 1.93531 0.00000 0.00000 0.00000 0.00000 1.93531 D73 1.25834 0.00000 0.00000 -0.00011 -0.00011 1.25822 D74 -1.75964 0.00000 0.00000 -0.00015 -0.00015 -1.75978 D75 -2.43661 0.00000 0.00000 -0.00026 -0.00026 -2.43687 D76 0.00925 0.00000 0.00000 -0.00004 -0.00004 0.00921 D77 -3.12427 0.00000 0.00000 -0.00008 -0.00008 -3.12435 D78 -0.00923 0.00000 0.00000 0.00002 0.00002 -0.00921 D79 3.12435 0.00000 0.00000 -0.00001 -0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.466125D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,19) 2.3993 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1224 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2324 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1006 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3972 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4892 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R24 R(17,23) 1.409 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2206 -DE/DX = 0.0 ! ! R26 R(18,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.4523 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0893 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.0748 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9483 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4355 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.9177 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2598 -DE/DX = 0.0 ! ! A9 A(1,2,20) 83.0011 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.9752 -DE/DX = 0.0 ! ! A11 A(9,2,20) 123.716 -DE/DX = 0.0 ! ! A12 A(14,2,20) 81.593 -DE/DX = 0.0 ! ! A13 A(4,3,11) 119.9255 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.2584 -DE/DX = 0.0 ! ! A15 A(4,3,19) 82.9919 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.9707 -DE/DX = 0.0 ! ! A17 A(11,3,19) 123.7149 -DE/DX = 0.0 ! ! A18 A(13,3,19) 81.5979 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5593 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.0754 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.948 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.4557 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.083 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.4387 -DE/DX = 0.0 ! ! A25 A(1,6,20) 99.914 -DE/DX = 0.0 ! ! A26 A(2,9,10) 120.7321 -DE/DX = 0.0 ! ! A27 A(2,9,11) 118.2148 -DE/DX = 0.0 ! ! A28 A(10,9,11) 120.3301 -DE/DX = 0.0 ! ! A29 A(3,11,9) 118.2163 -DE/DX = 0.0 ! ! A30 A(3,11,12) 120.7317 -DE/DX = 0.0 ! ! A31 A(9,11,12) 120.3282 -DE/DX = 0.0 ! ! A32 A(16,15,18) 106.9988 -DE/DX = 0.0 ! ! A33 A(16,15,19) 126.1516 -DE/DX = 0.0 ! ! A34 A(18,15,19) 120.5072 -DE/DX = 0.0 ! ! A35 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A36 A(15,16,20) 126.1535 -DE/DX = 0.0 ! ! A37 A(17,16,20) 120.5082 -DE/DX = 0.0 ! ! A38 A(16,17,21) 134.7612 -DE/DX = 0.0 ! ! A39 A(16,17,23) 109.0181 -DE/DX = 0.0 ! ! A40 A(21,17,23) 116.2185 -DE/DX = 0.0 ! ! A41 A(15,18,22) 134.7614 -DE/DX = 0.0 ! ! A42 A(15,18,23) 109.0178 -DE/DX = 0.0 ! ! A43 A(22,18,23) 116.2185 -DE/DX = 0.0 ! ! A44 A(3,19,15) 64.2902 -DE/DX = 0.0 ! ! A45 A(2,20,6) 55.23 -DE/DX = 0.0 ! ! A46 A(2,20,16) 64.2951 -DE/DX = 0.0 ! ! A47 A(6,20,16) 104.604 -DE/DX = 0.0 ! ! A48 A(17,23,18) 107.9641 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.2378 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.8402 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) 92.8325 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 88.48 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -69.442 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) -146.4497 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.0027 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 46.0753 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) -30.9324 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0307 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.8351 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.8024 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.7693 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0352 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.3977 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.8723 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3232 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0393 -DE/DX = 0.0 ! ! D19 D(2,1,6,20) 33.8226 -DE/DX = 0.0 ! ! D20 D(4,1,6,20) -92.016 -DE/DX = 0.0 ! ! D21 D(5,1,6,20) 149.9797 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -156.0254 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 33.6848 -DE/DX = 0.0 ! ! D24 D(14,2,9,10) 1.0744 -DE/DX = 0.0 ! ! D25 D(14,2,9,11) -169.2153 -DE/DX = 0.0 ! ! D26 D(20,2,9,10) 101.5598 -DE/DX = 0.0 ! ! D27 D(20,2,9,11) -68.73 -DE/DX = 0.0 ! ! D28 D(1,2,20,6) 17.1864 -DE/DX = 0.0 ! ! D29 D(1,2,20,16) -115.2555 -DE/DX = 0.0 ! ! D30 D(9,2,20,6) 138.6655 -DE/DX = 0.0 ! ! D31 D(9,2,20,16) 6.2237 -DE/DX = 0.0 ! ! D32 D(14,2,20,6) -100.7668 -DE/DX = 0.0 ! ! D33 D(14,2,20,16) 126.7914 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 32.1906 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -88.5301 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 155.9502 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -169.8834 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 69.3959 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -46.1238 -DE/DX = 0.0 ! ! D40 D(19,3,4,1) -92.8747 -DE/DX = 0.0 ! ! D41 D(19,3,4,7) 146.4046 -DE/DX = 0.0 ! ! D42 D(19,3,4,8) 30.8849 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -33.6739 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.0418 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 169.2213 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -1.063 -DE/DX = 0.0 ! ! D47 D(19,3,11,9) 68.7334 -DE/DX = 0.0 ! ! D48 D(19,3,11,12) -101.5508 -DE/DX = 0.0 ! ! D49 D(4,3,19,15) 115.2501 -DE/DX = 0.0 ! ! D50 D(11,3,19,15) -6.2319 -DE/DX = 0.0 ! ! D51 D(13,3,19,15) -126.7971 -DE/DX = 0.0 ! ! D52 D(1,6,20,2) -23.289 -DE/DX = 0.0 ! ! D53 D(1,6,20,16) 20.1147 -DE/DX = 0.0 ! ! D54 D(2,9,11,3) 0.0029 -DE/DX = 0.0 ! ! D55 D(2,9,11,12) 170.3278 -DE/DX = 0.0 ! ! D56 D(10,9,11,3) -170.3274 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -0.0024 -DE/DX = 0.0 ! ! D58 D(18,15,16,17) 0.0018 -DE/DX = 0.0 ! ! D59 D(18,15,16,20) 151.7421 -DE/DX = 0.0 ! ! D60 D(19,15,16,17) -151.733 -DE/DX = 0.0 ! ! D61 D(19,15,16,20) 0.0073 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) -179.0963 -DE/DX = 0.0 ! ! D63 D(16,15,18,23) 0.324 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) -25.4438 -DE/DX = 0.0 ! ! D65 D(19,15,18,23) 153.9766 -DE/DX = 0.0 ! ! D66 D(16,15,19,3) -110.8819 -DE/DX = 0.0 ! ! D67 D(18,15,19,3) 100.8287 -DE/DX = 0.0 ! ! D68 D(15,16,17,21) 179.0886 -DE/DX = 0.0 ! ! D69 D(15,16,17,23) -0.3271 -DE/DX = 0.0 ! ! D70 D(20,16,17,21) 25.4306 -DE/DX = 0.0 ! ! D71 D(20,16,17,23) -153.9851 -DE/DX = 0.0 ! ! D72 D(15,16,20,2) 110.8851 -DE/DX = 0.0 ! ! D73 D(15,16,20,6) 72.0974 -DE/DX = 0.0 ! ! D74 D(17,16,20,2) -100.8197 -DE/DX = 0.0 ! ! D75 D(17,16,20,6) -139.6074 -DE/DX = 0.0 ! ! D76 D(16,17,23,18) 0.5301 -DE/DX = 0.0 ! ! D77 D(21,17,23,18) -179.0075 -DE/DX = 0.0 ! ! D78 D(15,18,23,17) -0.5289 -DE/DX = 0.0 ! ! 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 29 11:50:20 2015.