Entering Link 1 = C:\G09W\l1.exe PID= 3240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\dar_exo_ts.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05181 -1.15183 -0.38893 O -2.79817 -0.00859 -0.08696 C -2.05178 1.13463 -0.38892 C -0.71107 0.76739 -0.97915 C -0.71109 -0.78463 -0.97914 H -0.64534 1.17709 -2.0198 H -0.64535 -1.19433 -2.01979 O -2.59714 2.20087 -0.15776 O -2.59719 -2.21806 -0.15776 C 2.37067 -0.67248 -0.59223 C 1.15028 -1.28912 0.05614 C 1.03217 -0.67241 1.43044 C 1.03225 0.67243 1.43042 C 1.15032 1.2891 0.05611 C 2.37068 0.67242 -0.59226 H 3.14808 -1.3221 -1.00072 H 1.17723 -2.40369 0.0798 H 0.12164 -1.0121 1.87816 H 0.12179 1.01223 1.8782 H 1.1773 2.40367 0.07973 H 3.14811 1.322 -1.00078 H 1.85289 -1.0122 2.02698 H 1.85305 1.01213 2.0269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3983 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5102 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2197 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3983 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5102 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2197 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.552 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.1203 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1929 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1203 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.1888 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3449 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.1152 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3448 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.07 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.07 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.511 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(13,23) 1.07 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5133 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.1152 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.0675 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.7922 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 133.1235 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.6879 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 111.0675 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 115.7924 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 133.1233 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 104.0728 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 109.0377 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 120.7443 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 111.4503 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 103.7635 calculate D2E/DX2 analytically ! ! A13 A(6,4,14) 107.5614 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 104.0728 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 109.0377 calculate D2E/DX2 analytically ! ! A16 A(1,5,11) 120.9351 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 111.4504 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 103.3252 calculate D2E/DX2 analytically ! ! A19 A(7,5,11) 107.7679 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 114.0482 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 119.4615 calculate D2E/DX2 analytically ! ! A22 A(15,10,16) 126.4898 calculate D2E/DX2 analytically ! ! A23 A(5,11,10) 112.9069 calculate D2E/DX2 analytically ! ! A24 A(5,11,12) 105.6439 calculate D2E/DX2 analytically ! ! A25 A(5,11,17) 105.1266 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 106.6441 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 113.3829 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 112.9881 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 114.0885 calculate D2E/DX2 analytically ! ! A30 A(11,12,18) 108.5132 calculate D2E/DX2 analytically ! ! A31 A(11,12,22) 108.5132 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 108.5132 calculate D2E/DX2 analytically ! ! A33 A(13,12,22) 108.5132 calculate D2E/DX2 analytically ! ! A34 A(18,12,22) 108.5787 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 114.0886 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 108.5132 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 108.5132 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 108.5132 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 108.5132 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 108.5787 calculate D2E/DX2 analytically ! ! A41 A(4,14,13) 105.4249 calculate D2E/DX2 analytically ! ! A42 A(4,14,15) 112.6631 calculate D2E/DX2 analytically ! ! A43 A(4,14,20) 105.5646 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 106.6432 calculate D2E/DX2 analytically ! ! A45 A(13,14,20) 112.9884 calculate D2E/DX2 analytically ! ! A46 A(15,14,20) 113.3828 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 114.0478 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 126.4901 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 119.4615 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.8011 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 179.4911 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 1.0686 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -117.9652 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) 116.3617 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 179.4745 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) 60.4407 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,11) -65.2324 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.8017 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -179.4915 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -1.0699 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 117.9638 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,14) -116.8227 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -179.4746 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -60.4409 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,14) 64.7726 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0008 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 117.3752 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,11) -127.1568 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) -117.3736 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0008 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,11) 115.4688 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,1) 127.1583 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,7) -115.4673 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,13) 56.1425 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 172.0667 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,20) -63.6865 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,13) -59.7686 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 56.1556 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,20) -179.5977 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,13) -177.9608 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) -62.0366 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,20) 62.2101 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,10) -171.985 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,12) -55.802 calculate D2E/DX2 analytically ! ! D37 D(1,5,11,17) 63.9217 calculate D2E/DX2 analytically ! ! D38 D(4,5,11,10) -56.3095 calculate D2E/DX2 analytically ! ! D39 D(4,5,11,12) 59.8736 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,17) 179.5973 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,10) 61.7597 calculate D2E/DX2 analytically ! ! D42 D(7,5,11,12) 177.9427 calculate D2E/DX2 analytically ! ! D43 D(7,5,11,17) -62.3336 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,5) 62.4475 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,12) -53.1388 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,17) -178.1231 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,5) -117.7928 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,12) 126.6208 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,17) 1.6365 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) 0.0013 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) 179.7393 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,14) -179.7384 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,21) -0.0004 calculate D2E/DX2 analytically ! ! D54 D(5,11,12,13) -67.2116 calculate D2E/DX2 analytically ! ! D55 D(5,11,12,18) 53.8861 calculate D2E/DX2 analytically ! ! D56 D(5,11,12,22) 171.6907 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,13) 53.1596 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,18) 174.2573 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,22) -67.9381 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) 178.3845 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) -60.5178 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,22) 57.2868 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) 0.0043 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,19) 121.102 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,23) -121.0935 calculate D2E/DX2 analytically ! ! D66 D(18,12,13,14) -121.0935 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,19) 0.0043 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,23) 117.8088 calculate D2E/DX2 analytically ! ! D69 D(22,12,13,14) 121.102 calculate D2E/DX2 analytically ! ! D70 D(22,12,13,19) -117.8003 calculate D2E/DX2 analytically ! ! D71 D(22,12,13,23) 0.0042 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,4) 66.8122 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -53.1658 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) -178.39 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,4) -54.2856 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -174.2635 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 60.5122 calculate D2E/DX2 analytically ! ! D78 D(23,13,14,4) -172.0901 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 67.932 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -57.2923 calculate D2E/DX2 analytically ! ! D81 D(4,14,15,10) -62.0538 calculate D2E/DX2 analytically ! ! D82 D(4,14,15,21) 118.1881 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,10) 53.1382 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,21) -126.6198 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) 178.1222 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) -1.6359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051809 -1.151827 -0.388928 2 8 0 -2.798167 -0.008590 -0.086956 3 6 0 -2.051778 1.134626 -0.388922 4 6 0 -0.711070 0.767395 -0.979147 5 6 0 -0.711085 -0.784629 -0.979139 6 1 0 -0.645344 1.177086 -2.019805 7 1 0 -0.645353 -1.194333 -2.019791 8 8 0 -2.597136 2.200870 -0.157758 9 8 0 -2.597194 -2.218055 -0.157760 10 6 0 2.370667 -0.672482 -0.592233 11 6 0 1.150276 -1.289117 0.056140 12 6 0 1.032170 -0.672406 1.430437 13 6 0 1.032246 0.672426 1.430422 14 6 0 1.150320 1.289098 0.056106 15 6 0 2.370682 0.672417 -0.592264 16 1 0 3.148078 -1.322100 -1.000721 17 1 0 1.177229 -2.403693 0.079801 18 1 0 0.121645 -1.012100 1.878156 19 1 0 0.121793 1.012232 1.878203 20 1 0 1.177302 2.403674 0.079732 21 1 0 3.148107 1.322004 -1.000776 22 1 0 1.852887 -1.012196 2.026982 23 1 0 1.853045 1.012135 2.026900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398294 0.000000 3 C 2.286453 1.398293 0.000000 4 C 2.414405 2.398777 1.510207 0.000000 5 C 1.510207 2.398778 2.414405 1.552023 0.000000 6 H 3.172024 3.126720 2.153982 1.120328 2.221628 7 H 2.153983 3.126731 3.172037 2.221629 1.120328 8 O 3.404614 2.219716 1.219724 2.507344 3.625611 9 O 1.219724 2.219716 3.404612 3.625610 2.507345 10 C 4.453021 5.235732 4.781735 3.423455 3.107968 11 C 3.235782 4.153363 4.040515 2.960687 2.188830 12 C 3.612597 4.173081 4.010756 3.304240 2.976170 13 C 4.018622 4.175917 3.610381 2.975600 3.311827 14 C 4.050901 4.158727 3.236564 2.192874 2.972693 15 C 4.788281 5.237948 4.451195 3.107393 3.430735 16 H 5.238521 6.157767 5.783451 4.388561 3.896470 17 H 3.494790 4.644146 4.813095 3.839640 2.703415 18 H 3.143739 3.659781 3.804187 3.467592 2.984848 19 H 3.814129 3.664709 3.143127 2.986312 3.476607 20 H 4.825804 4.653080 3.501011 2.713776 3.853892 21 H 5.790796 6.161470 5.239111 3.898885 4.396786 22 H 4.593774 5.206559 5.068712 4.333316 3.957588 23 H 5.076105 5.209994 4.593348 3.958649 4.340437 6 7 8 9 10 6 H 0.000000 7 H 2.371419 0.000000 8 O 2.885280 4.336361 0.000000 9 O 4.336347 2.885281 4.418925 0.000000 10 C 3.815125 3.377370 5.755343 5.220843 0.000000 11 C 3.689980 2.746408 5.125315 3.866809 1.513267 12 C 4.258971 3.871765 4.893867 4.252491 2.425441 13 C 3.869503 4.266509 4.246277 4.904084 2.773316 14 C 2.747064 3.701516 3.862705 5.137093 2.399455 15 C 3.374755 3.823487 5.215762 5.763975 1.344898 16 H 4.655589 3.930005 6.791861 5.875497 1.092353 17 H 4.533441 3.031937 5.958545 3.786445 2.207490 18 H 4.535957 3.976869 4.675456 3.604354 3.358014 19 H 3.976197 4.544425 3.598691 4.687514 3.741490 20 H 3.038850 4.547057 3.787335 5.971901 3.367253 21 H 3.930609 4.664834 5.872895 6.800821 2.179287 22 H 5.235513 4.759280 5.907587 5.102000 2.691428 23 H 4.758674 5.242729 5.098033 5.917051 3.156853 11 12 13 14 15 11 C 0.000000 12 C 1.510951 0.000000 13 C 2.397965 1.344832 0.000000 14 C 2.578215 2.397967 1.510951 0.000000 15 C 2.399465 2.773352 2.425422 1.513262 0.000000 16 H 2.260366 3.287810 3.790163 3.453444 2.179283 17 H 1.115152 2.200593 3.362693 3.692965 3.367261 18 H 2.110584 1.070000 1.966542 3.110233 3.741489 19 H 3.110289 1.966541 1.070000 2.110583 3.358003 20 H 3.692965 3.362697 2.200597 1.115152 2.207484 21 H 3.453454 3.790205 3.287787 2.260361 1.092353 22 H 2.110584 1.070000 1.966542 3.110291 3.156973 23 H 3.110232 1.966541 1.070000 2.110583 2.691352 16 17 18 19 20 16 H 0.000000 17 H 2.494317 0.000000 18 H 4.188476 2.506964 0.000000 19 H 4.784946 4.002091 2.024331 0.000000 20 H 4.351175 4.807366 4.002031 2.506932 0.000000 21 H 2.644103 4.351185 4.784951 4.188443 2.494310 22 H 3.307649 2.486823 1.737627 2.667795 3.989532 23 H 4.036366 3.989461 2.667845 1.737626 2.486860 21 22 23 21 H 0.000000 22 H 4.036508 0.000000 23 H 3.307571 2.024331 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 -1.748613 -1.140870 -0.126362 2 8 0 -2.453836 0.005407 0.253027 3 6 0 -1.740057 1.145566 -0.128785 4 6 0 -0.472098 0.772829 -0.859588 5 6 0 -0.477900 -0.779183 -0.857932 6 1 0 -0.517315 1.181586 -1.901705 7 1 0 -0.526165 -1.189816 -1.899175 8 8 0 -2.253364 2.214036 0.158640 9 8 0 -2.269899 -2.204855 0.163333 10 6 0 2.627993 -0.678560 -0.805315 11 6 0 1.482247 -1.290104 -0.028619 12 6 0 1.515151 -0.672049 1.349749 13 6 0 1.520240 0.672773 1.348300 14 6 0 1.491900 1.288092 -0.031392 15 6 0 2.633020 0.666328 -0.806775 16 1 0 3.354457 -1.331411 -1.294469 17 1 0 1.507435 -2.404759 -0.006815 18 1 0 0.656886 -1.007968 1.893293 19 1 0 0.664586 1.016347 1.891176 20 1 0 1.525425 2.402571 -0.011992 21 1 0 3.364339 1.312672 -1.297332 22 1 0 2.394073 -1.014583 1.854789 23 1 0 2.401771 1.009732 1.852543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968419 0.6684602 0.5389320 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.5123274978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.765723073852E-01 A.U. after 16 cycles Convg = 0.3985D-08 -V/T = 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.04D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=3.11D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.64D-04 Max=8.31D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.34D-04 Max=1.23D-03 LinEq1: Iter= 4 NonCon= 67 RMS=2.58D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 35 RMS=4.75D-06 Max=6.74D-05 LinEq1: Iter= 6 NonCon= 0 RMS=8.48D-07 Max=9.48D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53309 -1.49741 -1.43915 -1.36404 -1.22603 Alpha occ. eigenvalues -- -1.20092 -1.13705 -0.96958 -0.89535 -0.85064 Alpha occ. eigenvalues -- -0.83200 -0.78224 -0.66844 -0.66351 -0.66213 Alpha occ. eigenvalues -- -0.65244 -0.62681 -0.62125 -0.57699 -0.56061 Alpha occ. eigenvalues -- -0.55049 -0.55000 -0.52616 -0.51817 -0.50742 Alpha occ. eigenvalues -- -0.48190 -0.47050 -0.45105 -0.44087 -0.43800 Alpha occ. eigenvalues -- -0.42281 -0.41942 -0.37789 -0.35941 Alpha virt. eigenvalues -- -0.03503 -0.02487 0.02411 0.04833 0.05783 Alpha virt. eigenvalues -- 0.07073 0.10495 0.10594 0.11208 0.11559 Alpha virt. eigenvalues -- 0.11834 0.12116 0.12484 0.12821 0.13726 Alpha virt. eigenvalues -- 0.14311 0.14440 0.15259 0.15422 0.15505 Alpha virt. eigenvalues -- 0.16236 0.17031 0.17056 0.17731 0.18671 Alpha virt. eigenvalues -- 0.20124 0.23141 0.23556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.693467 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.255388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.693705 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198641 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.198247 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863134 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862856 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263292 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263152 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153892 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.009707 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156453 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.156624 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.009645 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.154122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849909 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877909 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900978 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900935 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.877462 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849941 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905236 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905307 Mulliken atomic charges: 1 1 C 0.306533 2 O -0.255388 3 C 0.306295 4 C -0.198641 5 C -0.198247 6 H 0.136866 7 H 0.137144 8 O -0.263292 9 O -0.263152 10 C -0.153892 11 C -0.009707 12 C -0.156453 13 C -0.156624 14 C -0.009645 15 C -0.154122 16 H 0.150091 17 H 0.122091 18 H 0.099022 19 H 0.099065 20 H 0.122538 21 H 0.150059 22 H 0.094764 23 H 0.094693 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306533 2 O -0.255388 3 C 0.306295 4 C -0.061774 5 C -0.061103 8 O -0.263292 9 O -0.263152 10 C -0.003802 11 C 0.112383 12 C 0.037333 13 C 0.037134 14 C 0.112893 15 C -0.004062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.306533 2 O -0.255388 3 C 0.306295 4 C -0.198641 5 C -0.198247 6 H 0.136866 7 H 0.137144 8 O -0.263292 9 O -0.263152 10 C -0.153892 11 C -0.009707 12 C -0.156453 13 C -0.156624 14 C -0.009645 15 C -0.154122 16 H 0.150091 17 H 0.122091 18 H 0.099022 19 H 0.099065 20 H 0.122538 21 H 0.150059 22 H 0.094764 23 H 0.094693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306533 2 O -0.255388 3 C 0.306295 4 C -0.061774 5 C -0.061103 6 H 0.000000 7 H 0.000000 8 O -0.263292 9 O -0.263152 10 C -0.003802 11 C 0.112383 12 C 0.037333 13 C 0.037134 14 C 0.112893 15 C -0.004062 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7905 Y= -0.0168 Z= -1.5933 Tot= 6.9749 N-N= 4.545123274978D+02 E-N=-7.126106223052D+02 KE=-1.457133335855D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.085 0.238 98.119 1.937 0.030 45.315 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 0.027511575 -0.001543003 0.005735868 2 8 0.000145391 -0.000047328 -0.000011260 3 6 0.027532678 0.001561615 0.005560862 4 6 0.034448038 -0.040951637 0.011029967 5 6 0.035063305 0.042144887 0.011334218 6 1 0.013097221 0.003855857 0.015101101 7 1 0.013154220 -0.003868324 0.015135329 8 8 -0.002058496 0.002084554 0.000327121 9 8 -0.002029159 -0.002060994 0.000284488 10 6 -0.043901612 -0.013767291 -0.000212898 11 6 0.001321976 -0.006698296 -0.027766630 12 6 -0.015931041 -0.170022001 -0.038055925 13 6 -0.015861457 0.170078770 -0.038037940 14 6 0.001607766 0.005478304 -0.027682481 15 6 -0.043874608 0.013829064 -0.000109508 16 1 -0.000462177 -0.000759608 -0.001216124 17 1 -0.011309260 0.008423907 -0.008188774 18 1 -0.036654650 -0.026569190 0.019576070 19 1 -0.036653179 0.026579112 0.019573944 20 1 -0.011599998 -0.008494589 -0.008365372 21 1 -0.000452893 0.000752172 -0.001226102 22 1 0.033450687 -0.028043484 0.023598076 23 1 0.033455672 0.028037500 0.023615970 ------------------------------------------------------------------- Cartesian Forces: Max 0.170078770 RMS 0.035298819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.200504169 RMS 0.022388419 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02534 -0.00588 0.00109 0.00138 0.00694 Eigenvalues --- 0.00914 0.01122 0.01464 0.01673 0.02001 Eigenvalues --- 0.02110 0.02353 0.02793 0.02908 0.02998 Eigenvalues --- 0.03092 0.03215 0.03278 0.03750 0.03791 Eigenvalues --- 0.03972 0.04009 0.04114 0.04160 0.04992 Eigenvalues --- 0.05072 0.06355 0.07460 0.08687 0.09023 Eigenvalues --- 0.09889 0.10033 0.10237 0.11408 0.11898 Eigenvalues --- 0.14341 0.15866 0.15915 0.18162 0.19500 Eigenvalues --- 0.28670 0.28978 0.29783 0.30021 0.32072 Eigenvalues --- 0.32844 0.33064 0.33316 0.35145 0.37062 Eigenvalues --- 0.37581 0.38084 0.40410 0.40701 0.41244 Eigenvalues --- 0.42368 0.45057 0.47594 0.56585 0.64549 Eigenvalues --- 0.87798 1.18817 1.195941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D84 D48 1 0.64458 0.64321 -0.11125 -0.09100 0.09086 D20 D12 D4 D18 D73 1 -0.07413 0.07406 -0.07390 0.07389 0.06631 RFO step: Lambda0=6.422793591D-02 Lambda=-1.33975992D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.02702571 RMS(Int)= 0.00055630 Iteration 2 RMS(Cart)= 0.00063276 RMS(Int)= 0.00028721 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64239 0.00054 0.00000 0.00105 0.00103 2.64343 R2 2.85388 -0.01961 0.00000 -0.00545 -0.00552 2.84836 R3 2.30494 0.00276 0.00000 0.00054 0.00054 2.30548 R4 2.64239 0.00056 0.00000 0.00592 0.00598 2.64837 R5 2.85388 -0.01969 0.00000 -0.01310 -0.01305 2.84083 R6 2.30494 0.00280 0.00000 0.00057 0.00057 2.30552 R7 2.93290 -0.02752 0.00000 -0.05155 -0.05196 2.88094 R8 2.11711 -0.01185 0.00000 -0.00863 -0.00863 2.10848 R9 4.14393 -0.07586 0.00000 0.18433 0.18426 4.32819 R10 2.11711 -0.01187 0.00000 -0.00640 -0.00640 2.11071 R11 4.13629 -0.07600 0.00000 0.00007 -0.00004 4.13625 R12 2.85966 -0.02929 0.00000 -0.03227 -0.03237 2.82729 R13 2.54149 0.02908 0.00000 0.01177 0.01192 2.55341 R14 2.06425 0.00058 0.00000 0.00201 0.00201 2.06626 R15 2.85528 -0.00374 0.00000 -0.00316 -0.00342 2.85186 R16 2.10733 -0.00887 0.00000 -0.00339 -0.00339 2.10395 R17 2.54136 0.20050 0.00000 0.04708 0.04732 2.58868 R18 2.02201 0.04782 0.00000 0.01640 0.01640 2.03840 R19 2.02201 0.04772 0.00000 0.01714 0.01714 2.03915 R20 2.85528 -0.00366 0.00000 -0.00933 -0.00888 2.84640 R21 2.02201 0.04782 0.00000 0.01685 0.01685 2.03886 R22 2.02201 0.04773 0.00000 0.01761 0.01761 2.03961 R23 2.85965 -0.02922 0.00000 -0.04339 -0.04316 2.81650 R24 2.10733 -0.00895 0.00000 -0.00681 -0.00681 2.10053 R25 2.06425 0.00058 0.00000 0.00223 0.00223 2.06647 A1 1.93849 -0.00399 0.00000 -0.00577 -0.00592 1.93258 A2 2.02096 0.00106 0.00000 0.00286 0.00294 2.02390 A3 2.32344 0.00289 0.00000 0.00296 0.00303 2.32648 A4 1.91442 -0.00355 0.00000 -0.00646 -0.00654 1.90788 A5 1.93849 -0.00411 0.00000 -0.00660 -0.00658 1.93191 A6 2.02096 0.00109 0.00000 -0.00078 -0.00079 2.02016 A7 2.32344 0.00297 0.00000 0.00751 0.00749 2.33093 A8 1.81641 0.00599 0.00000 0.01155 0.01150 1.82791 A9 1.90307 0.01205 0.00000 0.02483 0.02419 1.92726 A10 2.10739 -0.01836 0.00000 -0.01077 -0.01049 2.09689 A11 1.94517 -0.00804 0.00000 0.01854 0.01807 1.96324 A12 1.81101 0.01648 0.00000 -0.01186 -0.01223 1.79878 A13 1.87730 -0.00800 0.00000 -0.02939 -0.02906 1.84824 A14 1.81641 0.00577 0.00000 0.00721 0.00746 1.82387 A15 1.90307 0.01215 0.00000 0.01998 0.01917 1.92223 A16 2.11072 -0.01835 0.00000 -0.03288 -0.03290 2.07781 A17 1.94518 -0.00813 0.00000 0.01386 0.01394 1.95912 A18 1.80336 0.01676 0.00000 0.02188 0.02177 1.82513 A19 1.88091 -0.00806 0.00000 -0.02530 -0.02544 1.85546 A20 1.99052 0.01249 0.00000 0.01138 0.01133 2.00184 A21 2.08500 -0.00678 0.00000 0.00125 0.00126 2.08625 A22 2.20766 -0.00568 0.00000 -0.01259 -0.01259 2.19508 A23 1.97060 -0.03194 0.00000 -0.01257 -0.01210 1.95850 A24 1.84383 0.00035 0.00000 -0.00573 -0.00572 1.83812 A25 1.83481 0.00746 0.00000 -0.01471 -0.01490 1.81990 A26 1.86129 0.02292 0.00000 0.02381 0.02318 1.88447 A27 1.97891 0.00993 0.00000 0.00735 0.00716 1.98606 A28 1.97201 -0.01131 0.00000 -0.00017 -0.00010 1.97192 A29 1.99122 -0.02436 0.00000 -0.00122 -0.00165 1.98957 A30 1.89391 0.00251 0.00000 0.00097 0.00110 1.89502 A31 1.89391 0.00007 0.00000 -0.00391 -0.00380 1.89011 A32 1.89391 0.01454 0.00000 0.00579 0.00596 1.89987 A33 1.89391 0.01449 0.00000 0.00131 0.00139 1.89530 A34 1.89506 -0.00691 0.00000 -0.00312 -0.00319 1.89187 A35 1.99122 -0.02429 0.00000 -0.00235 -0.00208 1.98915 A36 1.89391 0.01453 0.00000 0.00403 0.00397 1.89788 A37 1.89391 0.01445 0.00000 0.00405 0.00394 1.89785 A38 1.89391 0.00245 0.00000 0.00280 0.00270 1.89662 A39 1.89391 0.00009 0.00000 -0.00479 -0.00485 1.88906 A40 1.89506 -0.00691 0.00000 -0.00393 -0.00390 1.89116 A41 1.84001 0.00058 0.00000 -0.03950 -0.03911 1.80090 A42 1.96634 -0.03181 0.00000 -0.03620 -0.03589 1.93045 A43 1.84245 0.00717 0.00000 -0.00592 -0.00557 1.83688 A44 1.86127 0.02278 0.00000 0.03327 0.03202 1.89329 A45 1.97202 -0.01130 0.00000 0.01562 0.01445 1.98647 A46 1.97890 0.01006 0.00000 0.02623 0.02528 2.00419 A47 1.99051 0.01257 0.00000 0.00843 0.00868 1.99919 A48 2.20767 -0.00574 0.00000 -0.01231 -0.01247 2.19520 A49 2.08500 -0.00681 0.00000 0.00393 0.00377 2.08877 D1 -0.03144 0.00347 0.00000 -0.00137 -0.00154 -0.03297 D2 3.13271 0.00533 0.00000 -0.00359 -0.00387 3.12884 D3 0.01865 -0.00200 0.00000 -0.00012 -0.00004 0.01861 D4 -2.05888 -0.00145 0.00000 -0.02961 -0.03009 -2.08898 D5 2.03090 0.01391 0.00000 0.01540 0.01514 2.04604 D6 3.13242 -0.00436 0.00000 0.00258 0.00280 3.13522 D7 1.05489 -0.00381 0.00000 -0.02691 -0.02725 1.02764 D8 -1.13852 0.01155 0.00000 0.01809 0.01798 -1.12054 D9 0.03144 -0.00346 0.00000 0.00252 0.00271 0.03415 D10 -3.13272 -0.00523 0.00000 0.00735 0.00755 -3.12517 D11 -0.01867 0.00197 0.00000 -0.00269 -0.00285 -0.02152 D12 2.05886 0.00159 0.00000 0.03688 0.03714 2.09600 D13 -2.03894 -0.01365 0.00000 0.00972 0.00996 -2.02898 D14 -3.13242 0.00422 0.00000 -0.00843 -0.00866 -3.14108 D15 -1.05489 0.00384 0.00000 0.03113 0.03133 -1.02356 D16 1.13050 -0.01140 0.00000 0.00397 0.00415 1.13464 D17 0.00001 0.00002 0.00000 0.00163 0.00169 0.00171 D18 2.04858 0.01370 0.00000 0.03605 0.03598 2.08457 D19 -2.21931 0.00985 0.00000 0.02480 0.02478 -2.19452 D20 -2.04856 -0.01371 0.00000 -0.04326 -0.04338 -2.09193 D21 0.00001 -0.00002 0.00000 -0.00885 -0.00909 -0.00907 D22 2.01531 -0.00388 0.00000 -0.02009 -0.02029 1.99502 D23 2.21933 -0.00977 0.00000 -0.01088 -0.01077 2.20856 D24 -2.01528 0.00391 0.00000 0.02353 0.02352 -1.99177 D25 0.00001 0.00006 0.00000 0.01229 0.01231 0.01233 D26 0.97987 -0.00929 0.00000 -0.01745 -0.01787 0.96200 D27 3.00313 0.00212 0.00000 -0.01970 -0.01936 2.98378 D28 -1.11154 -0.00008 0.00000 -0.01354 -0.01361 -1.12515 D29 -1.04316 -0.01959 0.00000 -0.01707 -0.01745 -1.06061 D30 0.98010 -0.00817 0.00000 -0.01933 -0.01893 0.96117 D31 -3.13457 -0.01038 0.00000 -0.01316 -0.01318 3.13543 D32 -3.10600 -0.01492 0.00000 -0.01924 -0.01957 -3.12557 D33 -1.08274 -0.00350 0.00000 -0.02150 -0.02105 -1.10379 D34 1.08577 -0.00570 0.00000 -0.01533 -0.01530 1.07047 D35 -3.00170 -0.00207 0.00000 -0.02449 -0.02388 -3.02558 D36 -0.97393 0.00912 0.00000 -0.00585 -0.00578 -0.97971 D37 1.11564 -0.00006 0.00000 -0.01576 -0.01545 1.10019 D38 -0.98279 0.00832 0.00000 -0.01626 -0.01604 -0.99882 D39 1.04499 0.01951 0.00000 0.00238 0.00206 1.04705 D40 3.13456 0.01033 0.00000 -0.00753 -0.00761 3.12695 D41 1.07791 0.00373 0.00000 -0.00089 -0.00106 1.07685 D42 3.10569 0.01492 0.00000 0.01774 0.01704 3.12272 D43 -1.08793 0.00574 0.00000 0.00784 0.00736 -1.08057 D44 1.08992 -0.00756 0.00000 0.02431 0.02435 1.11426 D45 -0.92745 -0.00494 0.00000 0.02339 0.02373 -0.90372 D46 -3.10883 -0.01401 0.00000 0.00115 0.00124 -3.10759 D47 -2.05587 -0.00067 0.00000 0.03335 0.03322 -2.02265 D48 2.20995 0.00194 0.00000 0.03243 0.03260 2.24255 D49 0.02856 -0.00712 0.00000 0.01019 0.01012 0.03868 D50 0.00002 -0.00009 0.00000 0.00653 0.00628 0.00630 D51 3.13704 0.00742 0.00000 0.01872 0.01840 -3.12774 D52 -3.13703 -0.00754 0.00000 -0.00331 -0.00329 -3.14031 D53 -0.00001 -0.00003 0.00000 0.00889 0.00884 0.00883 D54 -1.17306 0.00833 0.00000 -0.02670 -0.02687 -1.19993 D55 0.94049 0.01265 0.00000 -0.01940 -0.01953 0.92096 D56 2.99657 0.00584 0.00000 -0.02475 -0.02482 2.97175 D57 0.92781 -0.01700 0.00000 -0.03228 -0.03227 0.89554 D58 3.04136 -0.01268 0.00000 -0.02497 -0.02493 3.01643 D59 -1.18574 -0.01949 0.00000 -0.03032 -0.03022 -1.21596 D60 3.11340 0.00485 0.00000 -0.00563 -0.00571 3.10768 D61 -1.05624 0.00917 0.00000 0.00167 0.00163 -1.05461 D62 0.99984 0.00236 0.00000 -0.00368 -0.00366 0.99618 D63 0.00007 0.00004 0.00000 -0.00472 -0.00467 -0.00460 D64 2.11363 -0.00235 0.00000 0.00023 0.00029 2.11392 D65 -2.11348 0.00551 0.00000 0.00003 0.00005 -2.11343 D66 -2.11348 0.00240 0.00000 -0.00935 -0.00932 -2.12280 D67 0.00008 0.00001 0.00000 -0.00440 -0.00435 -0.00428 D68 2.05615 0.00786 0.00000 -0.00460 -0.00459 2.05156 D69 2.11363 -0.00548 0.00000 -0.00958 -0.00961 2.10401 D70 -2.05600 -0.00787 0.00000 -0.00463 -0.00465 -2.06065 D71 0.00007 -0.00001 0.00000 -0.00483 -0.00489 -0.00481 D72 1.16609 -0.00822 0.00000 -0.00965 -0.00980 1.15630 D73 -0.92792 0.01699 0.00000 0.03570 0.03609 -0.89183 D74 -3.11349 -0.00495 0.00000 -0.03241 -0.03260 3.13709 D75 -0.94746 -0.01253 0.00000 -0.01528 -0.01546 -0.96292 D76 -3.04147 0.01268 0.00000 0.03006 0.03043 -3.01105 D77 1.05614 -0.00926 0.00000 -0.03805 -0.03826 1.01787 D78 -3.00354 -0.00571 0.00000 -0.00949 -0.00963 -3.01316 D79 1.18564 0.01950 0.00000 0.03586 0.03626 1.22190 D80 -0.99994 -0.00244 0.00000 -0.03226 -0.03243 -1.03237 D81 -1.08304 0.00735 0.00000 0.01603 0.01595 -1.06709 D82 2.06277 0.00042 0.00000 0.00482 0.00468 2.06745 D83 0.92744 0.00501 0.00000 -0.03061 -0.03116 0.89628 D84 -2.20993 -0.00192 0.00000 -0.04182 -0.04243 -2.25237 D85 3.10882 0.01408 0.00000 0.03137 0.03179 3.14061 D86 -0.02855 0.00715 0.00000 0.02016 0.02052 -0.00804 Item Value Threshold Converged? Maximum Force 0.200504 0.000450 NO RMS Force 0.022388 0.000300 NO Maximum Displacement 0.111547 0.001800 NO RMS Displacement 0.027149 0.001200 NO Predicted change in Energy=-1.456509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027531 -1.165488 -0.382534 2 8 0 -2.791608 -0.035761 -0.071629 3 6 0 -2.062906 1.118434 -0.389286 4 6 0 -0.735731 0.758306 -0.996600 5 6 0 -0.708159 -0.765966 -0.992089 6 1 0 -0.649669 1.183617 -2.024521 7 1 0 -0.615815 -1.190326 -2.021142 8 8 0 -2.616515 2.178223 -0.146727 9 8 0 -2.544657 -2.243415 -0.139476 10 6 0 2.348468 -0.676906 -0.598985 11 6 0 1.144779 -1.280154 0.053431 12 6 0 1.007780 -0.674226 1.428779 13 6 0 1.038678 0.695252 1.439752 14 6 0 1.209348 1.314412 0.077291 15 6 0 2.378311 0.673939 -0.589558 16 1 0 3.108810 -1.329944 -1.036004 17 1 0 1.152089 -2.393400 0.067617 18 1 0 0.075610 -1.005334 1.858859 19 1 0 0.119511 1.059266 1.871828 20 1 0 1.229538 2.425721 0.088627 21 1 0 3.163049 1.299106 -1.024488 22 1 0 1.815572 -1.041520 2.042748 23 1 0 1.858559 1.018598 2.062783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398842 0.000000 3 C 2.284206 1.401457 0.000000 4 C 2.397249 2.390135 1.503302 0.000000 5 C 1.507288 2.391905 2.397849 1.524528 0.000000 6 H 3.180081 3.144610 2.162286 1.115759 2.206856 7 H 2.163006 3.141289 3.176067 2.204820 1.116941 8 O 3.403367 2.222166 1.220028 2.505154 3.608976 9 O 1.220010 2.222459 3.405366 3.607936 2.506497 10 C 4.408506 5.206684 4.767331 3.424940 3.083088 11 C 3.204179 4.130290 4.029698 2.965501 2.188808 12 C 3.568656 4.134515 3.993508 3.312769 2.968748 13 C 4.023023 4.182074 3.625506 3.014683 3.331734 14 C 4.103502 4.225257 3.311155 2.290378 3.024629 15 C 4.778890 5.244043 4.467896 3.141665 3.429527 16 H 5.180354 6.117177 5.758424 4.375252 3.858659 17 H 3.438079 4.596803 4.783089 3.824876 2.689245 18 H 3.077774 3.589957 3.760027 3.452875 2.966395 19 H 3.826417 3.667523 3.143101 3.008304 3.495502 20 H 4.871065 4.717435 3.574575 2.796476 3.887093 21 H 5.781734 6.176387 5.267517 3.936208 4.387690 22 H 4.546075 5.168003 5.061896 4.357311 3.956689 23 H 5.084436 5.224121 4.626067 4.019691 4.370921 6 7 8 9 10 6 H 0.000000 7 H 2.374187 0.000000 8 O 2.895485 4.343196 0.000000 9 O 4.346139 2.893112 4.422227 0.000000 10 C 3.805591 3.327627 5.745202 5.158272 0.000000 11 C 3.688915 2.722427 5.113488 3.817987 1.496136 12 C 4.257229 3.847645 4.873827 4.188268 2.430901 13 C 3.884612 4.274405 4.251653 4.895918 2.784747 14 C 2.809033 3.742774 3.928559 5.176648 2.391713 15 C 3.389329 3.806535 5.235193 5.740135 1.351208 16 H 4.628317 3.855232 6.773284 5.796540 1.093418 17 H 4.518675 2.989278 5.928579 3.705579 2.195912 18 H 4.516434 3.945466 4.626547 3.520225 3.363740 19 H 3.973492 4.555940 3.579450 4.695832 3.753327 20 H 3.088631 4.575178 3.861187 6.008112 3.369141 21 H 3.943378 4.633617 5.911571 6.775737 2.179270 22 H 5.250841 4.738036 5.899486 5.021778 2.719499 23 H 4.798384 5.261208 5.123763 5.905843 3.193705 11 12 13 14 15 11 C 0.000000 12 C 1.509139 0.000000 13 C 2.415651 1.369870 0.000000 14 C 2.595479 2.412848 1.506250 0.000000 15 C 2.398649 2.787399 2.431702 1.490425 0.000000 16 H 2.246501 3.304459 3.810017 3.440930 2.179103 17 H 1.113361 2.197532 3.381625 3.708267 3.368096 18 H 2.116181 1.078676 1.998785 3.136969 3.757279 19 H 3.135383 1.997576 1.078918 2.114996 3.362897 20 H 3.707012 3.384503 2.203745 1.111550 2.201898 21 H 3.447884 3.815461 3.309089 2.243011 1.093531 22 H 2.112887 1.079070 1.995882 3.127450 3.191945 23 H 3.135480 1.997858 1.079316 2.109777 2.724673 16 17 18 19 20 16 H 0.000000 17 H 2.485492 0.000000 18 H 4.205462 2.508802 0.000000 19 H 4.806216 4.030174 2.065108 0.000000 20 H 4.347583 4.819790 4.029567 2.505826 0.000000 21 H 2.629634 4.344106 4.812111 4.208241 2.499351 22 H 3.351770 2.483734 1.750027 2.705391 4.022908 23 H 4.084269 4.015161 2.704957 1.749973 2.504586 21 22 23 21 H 0.000000 22 H 4.086827 0.000000 23 H 3.363275 2.060664 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 -1.736468 -1.137579 -0.125083 2 8 0 -2.450378 0.002411 0.258992 3 6 0 -1.745860 1.146564 -0.139318 4 6 0 -0.494327 0.768233 -0.881238 5 6 0 -0.484117 -0.756234 -0.872152 6 1 0 -0.512118 1.188696 -1.914589 7 1 0 -0.505639 -1.185454 -1.903105 8 8 0 -2.258499 2.213833 0.154973 9 8 0 -2.237577 -2.208293 0.176386 10 6 0 2.597741 -0.702584 -0.803570 11 6 0 1.462573 -1.288876 -0.025059 12 6 0 1.478284 -0.676292 1.354068 13 6 0 1.526051 0.692745 1.354984 14 6 0 1.559393 1.304793 -0.020907 15 6 0 2.644080 0.647829 -0.803990 16 1 0 3.300178 -1.366341 -1.315010 17 1 0 1.458423 -2.402070 -0.006241 18 1 0 0.592838 -0.994556 1.881549 19 1 0 0.661809 1.069399 1.879657 20 1 0 1.593555 2.415812 -0.017231 21 1 0 3.385825 1.261888 -1.322214 22 1 0 2.341953 -1.051039 1.881356 23 1 0 2.410707 1.008471 1.886608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892720 0.6699541 0.5402763 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3231979855 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.618765351435E-01 A.U. after 14 cycles Convg = 0.4132D-08 -V/T = 1.0004 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 0.023731416 -0.001728472 0.006416801 2 8 0.000056913 -0.000127755 0.000442618 3 6 0.023963096 0.002470454 0.006189894 4 6 0.031671306 -0.035220823 0.008317955 5 6 0.032673944 0.035400462 0.010003166 6 1 0.013025209 0.005331536 0.013910422 7 1 0.012780860 -0.004720605 0.013717769 8 8 -0.001880117 0.001510205 0.000148694 9 8 -0.001736390 -0.001551676 0.000133976 10 6 -0.038961418 -0.010942777 -0.000393629 11 6 -0.000120872 -0.006183489 -0.023954934 12 6 -0.017229021 -0.135361555 -0.033251468 13 6 -0.012062951 0.136496867 -0.031379021 14 6 0.002620445 0.002639752 -0.022003327 15 6 -0.038234502 0.012083223 0.000209327 16 1 -0.000600114 -0.000423854 -0.001905430 17 1 -0.010663807 0.007128324 -0.007576341 18 1 -0.030666247 -0.021205346 0.015406668 19 1 -0.029718494 0.022430385 0.015674715 20 1 -0.011641838 -0.006947100 -0.008178399 21 1 -0.000570752 0.000474125 -0.001871308 22 1 0.026297982 -0.023971777 0.019738118 23 1 0.027265352 0.022419899 0.020203735 ------------------------------------------------------------------- Cartesian Forces: Max 0.136496867 RMS 0.028900011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.162398413 RMS 0.018765001 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03034 -0.00443 0.00109 0.00138 0.00697 Eigenvalues --- 0.00914 0.01122 0.01463 0.01674 0.02010 Eigenvalues --- 0.02109 0.02353 0.02802 0.02907 0.03000 Eigenvalues --- 0.03095 0.03214 0.03277 0.03750 0.03802 Eigenvalues --- 0.03974 0.04007 0.04125 0.04159 0.04991 Eigenvalues --- 0.05072 0.06367 0.07460 0.08687 0.08996 Eigenvalues --- 0.09887 0.10032 0.10236 0.11404 0.11894 Eigenvalues --- 0.14340 0.15871 0.15911 0.18158 0.19501 Eigenvalues --- 0.28667 0.28978 0.29782 0.30009 0.32067 Eigenvalues --- 0.32844 0.33067 0.33316 0.35144 0.37062 Eigenvalues --- 0.37580 0.38084 0.40410 0.40701 0.41243 Eigenvalues --- 0.42351 0.45057 0.47593 0.56588 0.64552 Eigenvalues --- 0.87480 1.18817 1.195941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D84 D48 1 0.66434 0.61603 -0.11007 -0.09660 0.09258 D20 D12 D18 D4 D73 1 -0.07909 0.07708 0.07469 -0.07389 0.07167 RFO step: Lambda0=5.349654973D-02 Lambda=-1.11183913D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.02877843 RMS(Int)= 0.00058567 Iteration 2 RMS(Cart)= 0.00066280 RMS(Int)= 0.00029536 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64343 0.00071 0.00000 0.00051 0.00048 2.64391 R2 2.84836 -0.01604 0.00000 -0.00365 -0.00372 2.84464 R3 2.30548 0.00213 0.00000 0.00035 0.00035 2.30584 R4 2.64837 0.00098 0.00000 0.00635 0.00639 2.65476 R5 2.84083 -0.01604 0.00000 -0.01225 -0.01219 2.82864 R6 2.30552 0.00219 0.00000 0.00040 0.00040 2.30592 R7 2.88094 -0.02387 0.00000 -0.04760 -0.04798 2.83296 R8 2.10848 -0.00978 0.00000 -0.00806 -0.00806 2.10042 R9 4.32819 -0.06919 0.00000 0.17834 0.17823 4.50642 R10 2.11071 -0.00979 0.00000 -0.00564 -0.00564 2.10507 R11 4.13625 -0.07094 0.00000 -0.02211 -0.02219 4.11406 R12 2.82729 -0.02552 0.00000 -0.03083 -0.03094 2.79635 R13 2.55341 0.02415 0.00000 0.01256 0.01271 2.56613 R14 2.06626 0.00060 0.00000 0.00198 0.00198 2.06824 R15 2.85186 -0.00288 0.00000 -0.00289 -0.00315 2.84871 R16 2.10395 -0.00729 0.00000 -0.00260 -0.00260 2.10134 R17 2.58868 0.16240 0.00000 0.04205 0.04227 2.63095 R18 2.03840 0.03915 0.00000 0.01441 0.01441 2.05281 R19 2.03915 0.03908 0.00000 0.01511 0.01511 2.05426 R20 2.84640 -0.00274 0.00000 -0.00872 -0.00827 2.83813 R21 2.03886 0.03916 0.00000 0.01487 0.01487 2.05373 R22 2.03961 0.03909 0.00000 0.01571 0.01571 2.05532 R23 2.81650 -0.02485 0.00000 -0.04182 -0.04158 2.77491 R24 2.10053 -0.00724 0.00000 -0.00575 -0.00575 2.09478 R25 2.06647 0.00061 0.00000 0.00216 0.00216 2.06863 A1 1.93258 -0.00380 0.00000 -0.00568 -0.00582 1.92676 A2 2.02390 0.00101 0.00000 0.00321 0.00328 2.02717 A3 2.32648 0.00277 0.00000 0.00252 0.00259 2.32907 A4 1.90788 -0.00298 0.00000 -0.00575 -0.00583 1.90205 A5 1.93191 -0.00358 0.00000 -0.00630 -0.00626 1.92565 A6 2.02016 0.00083 0.00000 -0.00120 -0.00122 2.01894 A7 2.33093 0.00273 0.00000 0.00760 0.00758 2.33850 A8 1.82791 0.00502 0.00000 0.01098 0.01089 1.83880 A9 1.92726 0.01060 0.00000 0.02471 0.02405 1.95131 A10 2.09689 -0.01595 0.00000 -0.01003 -0.00974 2.08715 A11 1.96324 -0.00564 0.00000 0.01897 0.01845 1.98169 A12 1.79878 0.01367 0.00000 -0.01393 -0.01432 1.78446 A13 1.84824 -0.00779 0.00000 -0.02963 -0.02926 1.81898 A14 1.82387 0.00544 0.00000 0.00661 0.00685 1.83072 A15 1.92223 0.01049 0.00000 0.01912 0.01827 1.94050 A16 2.07781 -0.01694 0.00000 -0.03437 -0.03438 2.04343 A17 1.95912 -0.00589 0.00000 0.01457 0.01466 1.97377 A18 1.82513 0.01420 0.00000 0.02313 0.02301 1.84814 A19 1.85546 -0.00730 0.00000 -0.02573 -0.02587 1.82959 A20 2.00184 0.01028 0.00000 0.01108 0.01101 2.01285 A21 2.08625 -0.00527 0.00000 0.00186 0.00188 2.08813 A22 2.19508 -0.00503 0.00000 -0.01298 -0.01296 2.18211 A23 1.95850 -0.02730 0.00000 -0.01203 -0.01157 1.94693 A24 1.83812 -0.00048 0.00000 -0.00380 -0.00374 1.83438 A25 1.81990 0.00589 0.00000 -0.01517 -0.01539 1.80452 A26 1.88447 0.01974 0.00000 0.02253 0.02188 1.90635 A27 1.98606 0.00832 0.00000 0.00644 0.00628 1.99234 A28 1.97192 -0.00887 0.00000 -0.00073 -0.00063 1.97129 A29 1.98957 -0.01989 0.00000 -0.00104 -0.00146 1.98811 A30 1.89502 0.00226 0.00000 0.00097 0.00112 1.89614 A31 1.89011 -0.00003 0.00000 -0.00349 -0.00340 1.88671 A32 1.89987 0.01172 0.00000 0.00550 0.00567 1.90554 A33 1.89530 0.01200 0.00000 0.00069 0.00076 1.89606 A34 1.89187 -0.00582 0.00000 -0.00284 -0.00291 1.88896 A35 1.98915 -0.01965 0.00000 -0.00117 -0.00089 1.98826 A36 1.89788 0.01179 0.00000 0.00362 0.00357 1.90145 A37 1.89785 0.01183 0.00000 0.00327 0.00314 1.90099 A38 1.89662 0.00208 0.00000 0.00298 0.00287 1.89948 A39 1.88906 0.00000 0.00000 -0.00527 -0.00532 1.88374 A40 1.89116 -0.00580 0.00000 -0.00367 -0.00364 1.88752 A41 1.80090 0.00021 0.00000 -0.03980 -0.03937 1.76153 A42 1.93045 -0.02736 0.00000 -0.03848 -0.03812 1.89233 A43 1.83688 0.00563 0.00000 -0.00397 -0.00367 1.83322 A44 1.89329 0.01928 0.00000 0.03230 0.03094 1.92424 A45 1.98647 -0.00930 0.00000 0.01360 0.01242 1.99889 A46 2.00419 0.00831 0.00000 0.02484 0.02386 2.02805 A47 1.99919 0.01078 0.00000 0.00812 0.00837 2.00756 A48 2.19520 -0.00530 0.00000 -0.01272 -0.01287 2.18234 A49 2.08877 -0.00551 0.00000 0.00452 0.00436 2.09313 D1 -0.03297 0.00246 0.00000 -0.00332 -0.00348 -0.03645 D2 3.12884 0.00370 0.00000 -0.00541 -0.00568 3.12316 D3 0.01861 -0.00143 0.00000 0.00122 0.00129 0.01989 D4 -2.08898 -0.00306 0.00000 -0.02981 -0.03029 -2.11926 D5 2.04604 0.01121 0.00000 0.01633 0.01609 2.06213 D6 3.13522 -0.00302 0.00000 0.00377 0.00398 3.13920 D7 1.02764 -0.00465 0.00000 -0.02726 -0.02759 1.00005 D8 -1.12054 0.00962 0.00000 0.01889 0.01879 -1.10175 D9 0.03415 -0.00243 0.00000 0.00427 0.00446 0.03861 D10 -3.12517 -0.00363 0.00000 0.00938 0.00958 -3.11559 D11 -0.02152 0.00135 0.00000 -0.00358 -0.00375 -0.02527 D12 2.09600 0.00328 0.00000 0.03881 0.03906 2.13506 D13 -2.02898 -0.01111 0.00000 0.01157 0.01182 -2.01717 D14 -3.14108 0.00289 0.00000 -0.00977 -0.01000 3.13211 D15 -1.02356 0.00482 0.00000 0.03262 0.03282 -0.99074 D16 1.13464 -0.00956 0.00000 0.00538 0.00557 1.14022 D17 0.00171 0.00006 0.00000 0.00141 0.00148 0.00318 D18 2.08457 0.01291 0.00000 0.03613 0.03607 2.12063 D19 -2.19452 0.00960 0.00000 0.02589 0.02590 -2.16863 D20 -2.09193 -0.01288 0.00000 -0.04570 -0.04584 -2.13777 D21 -0.00907 -0.00003 0.00000 -0.01098 -0.01125 -0.02032 D22 1.99502 -0.00334 0.00000 -0.02122 -0.02141 1.97361 D23 2.20856 -0.00891 0.00000 -0.01168 -0.01156 2.19699 D24 -1.99177 0.00394 0.00000 0.02304 0.02303 -1.96874 D25 0.01233 0.00063 0.00000 0.01280 0.01286 0.02518 D26 0.96200 -0.00820 0.00000 -0.01896 -0.01941 0.94258 D27 2.98378 0.00210 0.00000 -0.01978 -0.01938 2.96439 D28 -1.12515 -0.00027 0.00000 -0.01473 -0.01476 -1.13991 D29 -1.06061 -0.01636 0.00000 -0.01700 -0.01740 -1.07800 D30 0.96117 -0.00606 0.00000 -0.01782 -0.01737 0.94381 D31 3.13543 -0.00843 0.00000 -0.01277 -0.01274 3.12269 D32 -3.12557 -0.01293 0.00000 -0.01965 -0.02004 3.13757 D33 -1.10379 -0.00262 0.00000 -0.02047 -0.02001 -1.12380 D34 1.07047 -0.00500 0.00000 -0.01542 -0.01539 1.05508 D35 -3.02558 -0.00138 0.00000 -0.02453 -0.02390 -3.04948 D36 -0.97971 0.00784 0.00000 -0.00604 -0.00597 -0.98568 D37 1.10019 0.00030 0.00000 -0.01547 -0.01516 1.08503 D38 -0.99882 0.00662 0.00000 -0.01817 -0.01794 -1.01676 D39 1.04705 0.01584 0.00000 0.00032 -0.00001 1.04704 D40 3.12695 0.00830 0.00000 -0.00911 -0.00920 3.11775 D41 1.07685 0.00336 0.00000 -0.00232 -0.00250 1.07435 D42 3.12272 0.01258 0.00000 0.01616 0.01543 3.13815 D43 -1.08057 0.00504 0.00000 0.00673 0.00624 -1.07432 D44 1.11426 -0.00564 0.00000 0.02727 0.02732 1.14158 D45 -0.90372 -0.00190 0.00000 0.02486 0.02514 -0.87858 D46 -3.10759 -0.01179 0.00000 0.00345 0.00355 -3.10405 D47 -2.02265 -0.00019 0.00000 0.03587 0.03576 -1.98689 D48 2.24255 0.00355 0.00000 0.03345 0.03358 2.27613 D49 0.03868 -0.00635 0.00000 0.01205 0.01199 0.05066 D50 0.00630 -0.00021 0.00000 0.00695 0.00669 0.01299 D51 -3.12774 0.00584 0.00000 0.01897 0.01866 -3.10908 D52 -3.14031 -0.00604 0.00000 -0.00222 -0.00221 3.14066 D53 0.00883 0.00001 0.00000 0.00981 0.00976 0.01859 D54 -1.19993 0.00728 0.00000 -0.02732 -0.02751 -1.22744 D55 0.92096 0.01068 0.00000 -0.02025 -0.02039 0.90057 D56 2.97175 0.00499 0.00000 -0.02502 -0.02510 2.94665 D57 0.89554 -0.01486 0.00000 -0.03201 -0.03199 0.86355 D58 3.01643 -0.01145 0.00000 -0.02495 -0.02488 2.99155 D59 -1.21596 -0.01715 0.00000 -0.02971 -0.02959 -1.24555 D60 3.10768 0.00482 0.00000 -0.00676 -0.00686 3.10083 D61 -1.05461 0.00822 0.00000 0.00031 0.00026 -1.05435 D62 0.99618 0.00253 0.00000 -0.00446 -0.00445 0.99173 D63 -0.00460 0.00002 0.00000 -0.00597 -0.00589 -0.01049 D64 2.11392 -0.00187 0.00000 -0.00029 -0.00020 2.11372 D65 -2.11343 0.00448 0.00000 -0.00081 -0.00076 -2.11419 D66 -2.12280 0.00192 0.00000 -0.01053 -0.01050 -2.13329 D67 -0.00428 0.00003 0.00000 -0.00485 -0.00480 -0.00908 D68 2.05156 0.00638 0.00000 -0.00537 -0.00536 2.04619 D69 2.10401 -0.00446 0.00000 -0.01061 -0.01064 2.09338 D70 -2.06065 -0.00635 0.00000 -0.00493 -0.00494 -2.06560 D71 -0.00481 0.00000 0.00000 -0.00545 -0.00551 -0.01032 D72 1.15630 -0.00749 0.00000 -0.01166 -0.01180 1.14449 D73 -0.89183 0.01521 0.00000 0.03794 0.03835 -0.85348 D74 3.13709 -0.00487 0.00000 -0.03349 -0.03360 3.10349 D75 -0.96292 -0.01100 0.00000 -0.01770 -0.01789 -0.98081 D76 -3.01105 0.01170 0.00000 0.03191 0.03226 -2.97878 D77 1.01787 -0.00838 0.00000 -0.03952 -0.03969 0.97819 D78 -3.01316 -0.00524 0.00000 -0.01205 -0.01219 -3.02536 D79 1.22190 0.01745 0.00000 0.03756 0.03796 1.25986 D80 -1.03237 -0.00263 0.00000 -0.03387 -0.03399 -1.06636 D81 -1.06709 0.00536 0.00000 0.01588 0.01584 -1.05125 D82 2.06745 -0.00030 0.00000 0.00457 0.00445 2.07190 D83 0.89628 0.00197 0.00000 -0.03366 -0.03419 0.86208 D84 -2.25237 -0.00369 0.00000 -0.04497 -0.04558 -2.29795 D85 3.14061 0.01250 0.00000 0.03236 0.03279 -3.10979 D86 -0.00804 0.00685 0.00000 0.02104 0.02140 0.01337 Item Value Threshold Converged? Maximum Force 0.162398 0.000450 NO RMS Force 0.018765 0.000300 NO Maximum Displacement 0.113821 0.001800 NO RMS Displacement 0.028926 0.001200 NO Predicted change in Energy=-1.283573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997890 -1.180519 -0.373750 2 8 0 -2.780923 -0.065377 -0.056281 3 6 0 -2.071585 1.100675 -0.389047 4 6 0 -0.756934 0.749542 -1.012720 5 6 0 -0.700510 -0.748506 -1.003161 6 1 0 -0.650084 1.191383 -2.027010 7 1 0 -0.580489 -1.187638 -2.019848 8 8 0 -2.634788 2.152862 -0.134712 9 8 0 -2.484426 -2.269778 -0.117480 10 6 0 2.321839 -0.680634 -0.607164 11 6 0 1.133092 -1.269241 0.048672 12 6 0 0.979282 -0.673275 1.424768 13 6 0 1.044268 0.717253 1.447970 14 6 0 1.268578 1.338947 0.099339 15 6 0 2.384632 0.675696 -0.586793 16 1 0 3.063467 -1.336878 -1.073194 17 1 0 1.120121 -2.381136 0.053847 18 1 0 0.026463 -0.992944 1.837079 19 1 0 0.119077 1.106818 1.864348 20 1 0 1.284028 2.447348 0.100388 21 1 0 3.175794 1.275225 -1.048241 22 1 0 1.772184 -1.068655 2.054608 23 1 0 1.862312 1.021265 2.097061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399095 0.000000 3 C 2.282435 1.404839 0.000000 4 C 2.381888 2.382310 1.496852 0.000000 5 C 1.505321 2.385658 2.382530 1.499140 0.000000 6 H 3.189948 3.162862 2.170671 1.111497 2.194078 7 H 2.172260 3.155467 3.181077 2.190458 1.113954 8 O 3.402089 2.224431 1.220239 2.503306 3.593546 9 O 1.220196 2.225093 3.406485 3.591932 2.506204 10 C 4.354817 5.169158 4.745820 3.418877 3.048936 11 C 3.160595 4.096317 4.009745 2.962134 2.177065 12 C 3.515042 4.086831 3.967948 3.313639 2.953337 13 C 4.021807 4.184180 3.637332 3.049650 3.346751 14 C 4.152269 4.288916 3.384077 2.384695 3.074130 15 C 4.764181 5.245340 4.480801 3.171168 3.423421 16 H 5.111849 6.066936 5.725248 4.353420 3.810328 17 H 3.368430 4.537952 4.744065 3.802900 2.664103 18 H 3.003490 3.510927 3.706842 3.430936 2.941972 19 H 3.836997 3.670539 3.142742 3.028623 3.512343 20 H 4.914999 4.781439 3.648728 2.878729 3.920420 21 H 5.766509 6.185764 5.291502 3.967866 4.373014 22 H 4.485855 5.117930 5.044998 4.371587 3.945461 23 H 5.084675 5.232332 4.654308 4.074925 4.394487 6 7 8 9 10 6 H 0.000000 7 H 2.380050 0.000000 8 O 2.905905 4.351187 0.000000 9 O 4.357838 2.900863 4.425229 0.000000 10 C 3.788501 3.267451 5.728880 5.085799 0.000000 11 C 3.680060 2.687339 5.093264 3.757009 1.479763 12 C 4.248124 3.816128 4.845672 4.113955 2.435418 13 C 3.895011 4.277173 4.254563 4.881052 2.794611 14 C 2.867821 3.780693 3.994183 5.211041 2.384788 15 C 3.398479 3.783861 5.251759 5.709973 1.357936 16 H 4.592638 3.767869 6.747528 5.706382 1.094464 17 H 4.497387 2.935425 5.889995 3.610334 2.184667 18 H 4.490009 3.909243 4.567966 3.428581 3.367582 19 H 3.967546 4.565183 3.560087 4.701837 3.762381 20 H 3.137524 4.602711 3.936891 6.041522 3.370749 21 H 3.949982 4.595582 5.947071 6.743252 2.179260 22 H 5.256877 4.706423 5.881556 4.927413 2.745489 23 H 4.832083 5.272140 5.146380 5.884665 3.228073 11 12 13 14 15 11 C 0.000000 12 C 1.507472 0.000000 13 C 2.431478 1.392239 0.000000 14 C 2.612196 2.426828 1.501874 0.000000 15 C 2.398530 2.800198 2.436917 1.468420 0.000000 16 H 2.233720 3.320242 3.827909 3.428775 2.178957 17 H 1.111983 2.194549 3.398433 3.723322 3.369515 18 H 2.121172 1.086303 2.027832 3.162326 3.771004 19 H 3.157620 2.025319 1.086788 2.119078 3.365515 20 H 3.720012 3.403695 2.206058 1.108508 2.195973 21 H 3.442406 3.838892 3.329536 2.226764 1.094672 22 H 2.114818 1.087068 2.021716 3.142172 3.224104 23 H 3.158176 2.025632 1.087629 2.108159 2.755958 16 17 18 19 20 16 H 0.000000 17 H 2.477355 0.000000 18 H 4.220352 2.510594 0.000000 19 H 4.823923 4.055345 2.101980 0.000000 20 H 4.343277 4.831489 4.053785 2.503135 0.000000 21 H 2.614635 4.336976 4.836109 4.225524 2.504396 22 H 3.394480 2.480088 1.760851 2.738913 4.052103 23 H 4.129664 4.037561 2.737694 1.760779 2.520878 21 22 23 21 H 0.000000 22 H 4.134194 0.000000 23 H 3.417990 2.092293 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 -1.720954 -1.133634 -0.123254 2 8 0 -2.444256 0.000123 0.262618 3 6 0 -1.748811 1.148460 -0.151208 4 6 0 -0.512381 0.765080 -0.902758 5 6 0 -0.486152 -0.733734 -0.885706 6 1 0 -0.500782 1.197696 -1.926542 7 1 0 -0.479850 -1.182168 -1.905393 8 8 0 -2.261240 2.214148 0.149969 9 8 0 -2.201056 -2.210481 0.191038 10 6 0 2.561605 -0.727903 -0.801114 11 6 0 1.434320 -1.286505 -0.022082 12 6 0 1.434416 -0.678136 1.357179 13 6 0 1.530070 0.710808 1.361268 14 6 0 1.627987 1.318468 -0.008690 15 6 0 2.654084 0.626878 -0.799313 16 1 0 3.237983 -1.402991 -1.334612 17 1 0 1.399041 -2.397808 -0.005731 18 1 0 0.522396 -0.974555 1.867482 19 1 0 0.660557 1.122880 1.866494 20 1 0 1.666297 2.426266 -0.019071 21 1 0 3.406068 1.206217 -1.344468 22 1 0 2.279280 -1.086147 1.906221 23 1 0 2.416318 1.001603 1.920679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829023 0.6732891 0.5428603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4081048148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.486979378960E-01 A.U. after 14 cycles Convg = 0.9213D-08 -V/T = 1.0003 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 0.020286807 -0.001834975 0.007323252 2 8 0.000072606 -0.000229437 0.000833779 3 6 0.020778559 0.003259244 0.007026934 4 6 0.025926453 -0.031370840 0.004179141 5 6 0.028074704 0.030075662 0.007257679 6 1 0.013216898 0.006863120 0.013071488 7 1 0.012711417 -0.005522199 0.012562106 8 8 -0.001736026 0.001015561 -0.000115678 9 8 -0.001479244 -0.001110765 -0.000083973 10 6 -0.034745036 -0.010292842 -0.000045097 11 6 0.001380857 -0.006375412 -0.019872174 12 6 -0.017894923 -0.107331215 -0.028918327 13 6 -0.009899074 0.109496230 -0.025958072 14 6 0.006813930 0.000835137 -0.015772117 15 6 -0.033341023 0.012299769 0.000705987 16 1 -0.000889925 -0.000081692 -0.002714676 17 1 -0.010036784 0.006003461 -0.006951557 18 1 -0.025468746 -0.016688218 0.012055821 19 1 -0.023832836 0.018819489 0.012530466 20 1 -0.011451900 -0.005486520 -0.007890784 21 1 -0.000905478 0.000244479 -0.002668750 22 1 0.020383101 -0.020389534 0.016339531 23 1 0.022035662 0.017801499 0.017105021 ------------------------------------------------------------------- Cartesian Forces: Max 0.109496230 RMS 0.023666645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131417755 RMS 0.015670891 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04509 -0.00194 0.00109 0.00138 0.00704 Eigenvalues --- 0.00914 0.01122 0.01463 0.01675 0.02031 Eigenvalues --- 0.02106 0.02351 0.02820 0.02904 0.03001 Eigenvalues --- 0.03104 0.03210 0.03272 0.03750 0.03827 Eigenvalues --- 0.03975 0.04003 0.04154 0.04165 0.04986 Eigenvalues --- 0.05075 0.06414 0.07459 0.08686 0.08949 Eigenvalues --- 0.09883 0.10029 0.10232 0.11389 0.11886 Eigenvalues --- 0.14336 0.15868 0.15900 0.18145 0.19494 Eigenvalues --- 0.28660 0.28968 0.29782 0.29967 0.32051 Eigenvalues --- 0.32844 0.33070 0.33315 0.35139 0.37058 Eigenvalues --- 0.37576 0.38083 0.40410 0.40701 0.41241 Eigenvalues --- 0.42306 0.45056 0.47583 0.56589 0.64548 Eigenvalues --- 0.86856 1.18817 1.195931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D84 D48 1 0.69496 0.56864 -0.10829 -0.10275 0.09288 D20 D12 D73 D83 R23 1 -0.08556 0.08009 0.07962 -0.07883 -0.07824 RFO step: Lambda0=3.534812985D-02 Lambda=-9.34570558D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.03245070 RMS(Int)= 0.00063284 Iteration 2 RMS(Cart)= 0.00071722 RMS(Int)= 0.00029904 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00029904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64391 0.00077 0.00000 -0.00056 -0.00059 2.64331 R2 2.84464 -0.01272 0.00000 -0.00102 -0.00109 2.84355 R3 2.30584 0.00156 0.00000 0.00012 0.00012 2.30595 R4 2.65476 0.00127 0.00000 0.00684 0.00690 2.66166 R5 2.82864 -0.01277 0.00000 -0.01155 -0.01148 2.81716 R6 2.30592 0.00165 0.00000 0.00017 0.00017 2.30609 R7 2.83296 -0.02034 0.00000 -0.04098 -0.04136 2.79161 R8 2.10042 -0.00793 0.00000 -0.00731 -0.00731 2.09311 R9 4.50642 -0.06005 0.00000 0.16668 0.16654 4.67296 R10 2.10507 -0.00792 0.00000 -0.00449 -0.00449 2.10058 R11 4.11406 -0.06351 0.00000 -0.06689 -0.06694 4.04712 R12 2.79635 -0.02257 0.00000 -0.02962 -0.02975 2.76660 R13 2.56613 0.02160 0.00000 0.01525 0.01540 2.58153 R14 2.06824 0.00060 0.00000 0.00179 0.00179 2.07002 R15 2.84871 -0.00208 0.00000 -0.00145 -0.00171 2.84700 R16 2.10134 -0.00592 0.00000 -0.00151 -0.00151 2.09983 R17 2.63095 0.13142 0.00000 0.04010 0.04031 2.67126 R18 2.05281 0.03183 0.00000 0.01307 0.01307 2.06588 R19 2.05426 0.03175 0.00000 0.01369 0.01369 2.06795 R20 2.83813 -0.00204 0.00000 -0.00776 -0.00733 2.83080 R21 2.05373 0.03184 0.00000 0.01352 0.01352 2.06726 R22 2.05532 0.03176 0.00000 0.01446 0.01446 2.06978 R23 2.77491 -0.02136 0.00000 -0.04099 -0.04072 2.73419 R24 2.09478 -0.00565 0.00000 -0.00428 -0.00428 2.09049 R25 2.06863 0.00060 0.00000 0.00188 0.00188 2.07051 A1 1.92676 -0.00350 0.00000 -0.00520 -0.00536 1.92140 A2 2.02717 0.00095 0.00000 0.00374 0.00382 2.03100 A3 2.32907 0.00254 0.00000 0.00148 0.00156 2.33062 A4 1.90205 -0.00244 0.00000 -0.00461 -0.00469 1.89736 A5 1.92565 -0.00308 0.00000 -0.00595 -0.00590 1.91975 A6 2.01894 0.00060 0.00000 -0.00178 -0.00181 2.01713 A7 2.33850 0.00246 0.00000 0.00779 0.00776 2.34627 A8 1.83880 0.00415 0.00000 0.01039 0.01025 1.84906 A9 1.95131 0.00936 0.00000 0.02386 0.02324 1.97455 A10 2.08715 -0.01383 0.00000 -0.00786 -0.00753 2.07962 A11 1.98169 -0.00356 0.00000 0.01764 0.01710 1.99879 A12 1.78446 0.01122 0.00000 -0.01721 -0.01764 1.76682 A13 1.81898 -0.00767 0.00000 -0.02806 -0.02771 1.79127 A14 1.83072 0.00494 0.00000 0.00506 0.00534 1.83606 A15 1.94050 0.00908 0.00000 0.01703 0.01623 1.95673 A16 2.04343 -0.01553 0.00000 -0.03559 -0.03561 2.00782 A17 1.97377 -0.00392 0.00000 0.01265 0.01275 1.98653 A18 1.84814 0.01204 0.00000 0.02618 0.02605 1.87419 A19 1.82959 -0.00682 0.00000 -0.02365 -0.02378 1.80581 A20 2.01285 0.00838 0.00000 0.01050 0.01042 2.02327 A21 2.08813 -0.00399 0.00000 0.00229 0.00232 2.09046 A22 2.18211 -0.00445 0.00000 -0.01287 -0.01284 2.16928 A23 1.94693 -0.02326 0.00000 -0.01074 -0.01034 1.93658 A24 1.83438 -0.00116 0.00000 0.00146 0.00155 1.83593 A25 1.80452 0.00449 0.00000 -0.01512 -0.01536 1.78916 A26 1.90635 0.01702 0.00000 0.02052 0.01986 1.92621 A27 1.99234 0.00697 0.00000 0.00417 0.00409 1.99643 A28 1.97129 -0.00685 0.00000 -0.00314 -0.00295 1.96833 A29 1.98811 -0.01608 0.00000 -0.00154 -0.00193 1.98618 A30 1.89614 0.00202 0.00000 0.00102 0.00118 1.89732 A31 1.88671 -0.00013 0.00000 -0.00292 -0.00286 1.88385 A32 1.90554 0.00938 0.00000 0.00563 0.00579 1.91133 A33 1.89606 0.00985 0.00000 -0.00011 -0.00005 1.89601 A34 1.88896 -0.00486 0.00000 -0.00226 -0.00231 1.88665 A35 1.98826 -0.01579 0.00000 -0.00102 -0.00072 1.98754 A36 1.90145 0.00956 0.00000 0.00375 0.00371 1.90516 A37 1.90099 0.00962 0.00000 0.00258 0.00242 1.90341 A38 1.89948 0.00177 0.00000 0.00359 0.00343 1.90291 A39 1.88374 -0.00012 0.00000 -0.00590 -0.00593 1.87781 A40 1.88752 -0.00485 0.00000 -0.00326 -0.00321 1.88431 A41 1.76153 -0.00023 0.00000 -0.03973 -0.03925 1.72228 A42 1.89233 -0.02352 0.00000 -0.04255 -0.04212 1.85021 A43 1.83322 0.00441 0.00000 0.00100 0.00124 1.83445 A44 1.92424 0.01639 0.00000 0.03183 0.03037 1.95461 A45 1.99889 -0.00768 0.00000 0.01022 0.00913 2.00802 A46 2.02805 0.00674 0.00000 0.02256 0.02161 2.04965 A47 2.00756 0.00909 0.00000 0.00712 0.00741 2.01496 A48 2.18234 -0.00482 0.00000 -0.01245 -0.01261 2.16972 A49 2.09313 -0.00435 0.00000 0.00517 0.00500 2.09813 D1 -0.03645 0.00159 0.00000 -0.00673 -0.00685 -0.04330 D2 3.12316 0.00236 0.00000 -0.00788 -0.00811 3.11505 D3 0.01989 -0.00095 0.00000 0.00339 0.00345 0.02334 D4 -2.11926 -0.00442 0.00000 -0.02471 -0.02512 -2.14438 D5 2.06213 0.00898 0.00000 0.01994 0.01973 2.08186 D6 3.13920 -0.00193 0.00000 0.00484 0.00501 -3.13897 D7 1.00005 -0.00540 0.00000 -0.02327 -0.02355 0.97650 D8 -1.10175 0.00800 0.00000 0.02138 0.02129 -1.08045 D9 0.03861 -0.00154 0.00000 0.00754 0.00772 0.04633 D10 -3.11559 -0.00229 0.00000 0.01241 0.01259 -3.10300 D11 -0.02527 0.00081 0.00000 -0.00544 -0.00562 -0.03090 D12 2.13506 0.00477 0.00000 0.03746 0.03768 2.17274 D13 -2.01717 -0.00894 0.00000 0.01317 0.01343 -2.00374 D14 3.13211 0.00178 0.00000 -0.01141 -0.01164 3.12047 D15 -0.99074 0.00575 0.00000 0.03150 0.03167 -0.95908 D16 1.14022 -0.00796 0.00000 0.00720 0.00741 1.14763 D17 0.00318 0.00009 0.00000 0.00125 0.00134 0.00453 D18 2.12063 0.01227 0.00000 0.03273 0.03266 2.15329 D19 -2.16863 0.00929 0.00000 0.02637 0.02642 -2.14220 D20 -2.13777 -0.01230 0.00000 -0.04640 -0.04652 -2.18429 D21 -0.02032 -0.00013 0.00000 -0.01492 -0.01521 -0.03553 D22 1.97361 -0.00310 0.00000 -0.02128 -0.02144 1.95217 D23 2.19699 -0.00815 0.00000 -0.01136 -0.01119 2.18580 D24 -1.96874 0.00402 0.00000 0.02012 0.02012 -1.94862 D25 0.02518 0.00105 0.00000 0.01376 0.01389 0.03907 D26 0.94258 -0.00731 0.00000 -0.02084 -0.02136 0.92123 D27 2.96439 0.00209 0.00000 -0.01963 -0.01913 2.94526 D28 -1.13991 -0.00041 0.00000 -0.01590 -0.01588 -1.15579 D29 -1.07800 -0.01367 0.00000 -0.01722 -0.01765 -1.09565 D30 0.94381 -0.00427 0.00000 -0.01601 -0.01542 0.92838 D31 3.12269 -0.00676 0.00000 -0.01229 -0.01217 3.11052 D32 3.13757 -0.01135 0.00000 -0.01887 -0.01939 3.11819 D33 -1.12380 -0.00196 0.00000 -0.01766 -0.01716 -1.14096 D34 1.05508 -0.00445 0.00000 -0.01394 -0.01391 1.04117 D35 -3.04948 -0.00078 0.00000 -0.02614 -0.02547 -3.07495 D36 -0.98568 0.00679 0.00000 -0.00635 -0.00626 -0.99193 D37 1.08503 0.00061 0.00000 -0.01586 -0.01554 1.06949 D38 -1.01676 0.00514 0.00000 -0.02147 -0.02124 -1.03801 D39 1.04704 0.01271 0.00000 -0.00168 -0.00203 1.04502 D40 3.11775 0.00653 0.00000 -0.01119 -0.01132 3.10644 D41 1.07435 0.00303 0.00000 -0.00612 -0.00625 1.06810 D42 3.13815 0.01061 0.00000 0.01366 0.01297 -3.13206 D43 -1.07432 0.00443 0.00000 0.00415 0.00368 -1.07064 D44 1.14158 -0.00401 0.00000 0.03198 0.03204 1.17363 D45 -0.87858 0.00051 0.00000 0.02396 0.02417 -0.85441 D46 -3.10405 -0.00990 0.00000 0.00783 0.00795 -3.09610 D47 -1.98689 0.00039 0.00000 0.03843 0.03833 -1.94856 D48 2.27613 0.00492 0.00000 0.03040 0.03046 2.30659 D49 0.05066 -0.00549 0.00000 0.01427 0.01424 0.06490 D50 0.01299 -0.00024 0.00000 0.00840 0.00815 0.02114 D51 -3.10908 0.00472 0.00000 0.01821 0.01794 -3.09114 D52 3.14066 -0.00490 0.00000 0.00171 0.00168 -3.14084 D53 0.01859 0.00006 0.00000 0.01152 0.01148 0.03006 D54 -1.22744 0.00620 0.00000 -0.02831 -0.02853 -1.25597 D55 0.90057 0.00890 0.00000 -0.02137 -0.02153 0.87904 D56 2.94665 0.00415 0.00000 -0.02509 -0.02520 2.92145 D57 0.86355 -0.01310 0.00000 -0.02965 -0.02959 0.83396 D58 2.99155 -0.01040 0.00000 -0.02271 -0.02259 2.96896 D59 -1.24555 -0.01515 0.00000 -0.02643 -0.02626 -1.27181 D60 3.10083 0.00472 0.00000 -0.00984 -0.00996 3.09086 D61 -1.05435 0.00742 0.00000 -0.00290 -0.00296 -1.05732 D62 0.99173 0.00267 0.00000 -0.00663 -0.00663 0.98510 D63 -0.01049 -0.00002 0.00000 -0.00832 -0.00819 -0.01868 D64 2.11372 -0.00142 0.00000 -0.00165 -0.00152 2.11220 D65 -2.11419 0.00365 0.00000 -0.00196 -0.00188 -2.11607 D66 -2.13329 0.00144 0.00000 -0.01271 -0.01266 -2.14595 D67 -0.00908 0.00004 0.00000 -0.00604 -0.00599 -0.01507 D68 2.04619 0.00512 0.00000 -0.00636 -0.00635 2.03985 D69 2.09338 -0.00365 0.00000 -0.01312 -0.01313 2.08025 D70 -2.06560 -0.00505 0.00000 -0.00645 -0.00645 -2.07205 D71 -0.01032 0.00002 0.00000 -0.00677 -0.00682 -0.01714 D72 1.14449 -0.00670 0.00000 -0.01594 -0.01608 1.12841 D73 -0.85348 0.01379 0.00000 0.03971 0.04012 -0.81336 D74 3.10349 -0.00471 0.00000 -0.03346 -0.03349 3.07000 D75 -0.98081 -0.00963 0.00000 -0.02269 -0.02290 -1.00371 D76 -2.97878 0.01087 0.00000 0.03296 0.03330 -2.94548 D77 0.97819 -0.00764 0.00000 -0.04021 -0.04031 0.93788 D78 -3.02536 -0.00476 0.00000 -0.01752 -0.01768 -3.04304 D79 1.25986 0.01573 0.00000 0.03813 0.03852 1.29838 D80 -1.06636 -0.00277 0.00000 -0.03504 -0.03509 -1.10145 D81 -1.05125 0.00377 0.00000 0.01697 0.01699 -1.03426 D82 2.07190 -0.00093 0.00000 0.00749 0.00741 2.07932 D83 0.86208 -0.00054 0.00000 -0.03583 -0.03635 0.82573 D84 -2.29795 -0.00524 0.00000 -0.04531 -0.04593 -2.34388 D85 -3.10979 0.01106 0.00000 0.03251 0.03298 -3.07681 D86 0.01337 0.00636 0.00000 0.02303 0.02340 0.03677 Item Value Threshold Converged? Maximum Force 0.131418 0.000450 NO RMS Force 0.015671 0.000300 NO Maximum Displacement 0.137719 0.001800 NO RMS Displacement 0.032636 0.001200 NO Predicted change in Energy=-1.410539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958875 -1.197852 -0.361052 2 8 0 -2.764010 -0.099226 -0.042671 3 6 0 -2.076418 1.080271 -0.388857 4 6 0 -0.772034 0.741486 -1.026211 5 6 0 -0.683227 -0.733007 -1.009813 6 1 0 -0.645029 1.198582 -2.027097 7 1 0 -0.535914 -1.185069 -2.014576 8 8 0 -2.652384 2.122921 -0.123627 9 8 0 -2.411548 -2.298154 -0.090028 10 6 0 2.286214 -0.683628 -0.618729 11 6 0 1.109554 -1.254399 0.039336 12 6 0 0.944522 -0.669486 1.417883 13 6 0 1.048972 0.739709 1.455876 14 6 0 1.327593 1.363257 0.122629 15 6 0 2.387571 0.678274 -0.584963 16 1 0 3.007000 -1.344055 -1.112920 17 1 0 1.075813 -2.365067 0.036405 18 1 0 -0.027699 -0.974360 1.814066 19 1 0 0.121595 1.157713 1.858321 20 1 0 1.342754 2.469380 0.116824 21 1 0 3.185261 1.250556 -1.071455 22 1 0 1.721835 -1.095143 2.059852 23 1 0 1.865963 1.019732 2.129487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398781 0.000000 3 C 2.281323 1.408489 0.000000 4 C 2.368979 2.375314 1.490776 0.000000 5 C 1.504743 2.380483 2.369502 1.477256 0.000000 6 H 3.200749 3.179989 2.178692 1.107627 2.183428 7 H 2.181541 3.167313 3.185573 2.178126 1.111580 8 O 3.400715 2.226422 1.220330 2.501747 3.580396 9 O 1.220258 2.227500 3.408132 3.578248 2.506548 10 C 4.283877 5.116457 4.711341 3.398510 2.995491 11 C 3.094958 4.042975 3.972964 2.942672 2.141641 12 C 3.445794 4.026366 3.930908 3.303181 2.923578 13 C 4.012794 4.181900 3.645145 3.078445 3.353957 14 C 4.194533 4.348264 3.453837 2.472826 3.117715 15 C 4.739365 5.238070 4.486341 3.190893 3.406173 16 H 5.024599 5.999965 5.678270 4.317186 3.741896 17 H 3.275622 4.459207 4.689111 3.767541 2.617712 18 H 2.917281 3.420633 3.643024 3.400784 2.908996 19 H 3.847423 3.677008 3.144371 3.048335 3.528279 20 H 4.957592 4.846513 3.725060 2.960486 3.953377 21 H 5.741212 6.186609 5.308503 3.990161 4.347818 22 H 4.406694 5.053242 5.015508 4.372227 3.916415 23 H 5.074432 5.235169 4.678471 4.122485 4.407456 6 7 8 9 10 6 H 0.000000 7 H 2.386180 0.000000 8 O 2.916689 4.358662 0.000000 9 O 4.370353 2.908753 4.427758 0.000000 10 C 3.757446 3.188140 5.701894 4.995516 0.000000 11 C 3.655929 2.632665 5.058165 3.674822 1.464021 12 C 4.228976 3.773499 4.807445 4.023626 2.438878 13 C 3.900167 4.273251 4.255366 4.857327 2.803684 14 C 2.922273 3.812384 4.059305 5.237589 2.378719 15 C 3.398108 3.750015 5.263173 5.668830 1.366086 16 H 4.542910 3.659303 6.710235 5.596184 1.095409 17 H 4.463063 2.862967 5.836704 3.490294 2.172903 18 H 4.456153 3.867969 4.498531 3.325769 3.370046 19 H 3.960537 4.573869 3.543262 4.707005 3.769866 20 H 3.187885 4.628959 4.017335 6.071816 3.372331 21 H 3.948047 4.546306 5.978086 6.699314 2.180439 22 H 5.250368 4.659022 5.852975 4.811868 2.768152 23 H 4.859450 5.272895 5.168077 5.850788 3.260481 11 12 13 14 15 11 C 0.000000 12 C 1.506569 0.000000 13 C 2.446778 1.413571 0.000000 14 C 2.628042 2.440589 1.497995 0.000000 15 C 2.399646 2.812515 2.441444 1.446873 0.000000 16 H 2.221719 3.333740 3.843782 3.417093 2.179964 17 H 1.111184 2.191053 3.413979 3.737811 3.371755 18 H 2.126366 1.093217 2.055614 3.187825 3.784186 19 H 3.178530 2.051792 1.093945 2.123513 3.366622 20 H 3.731878 3.421085 2.207064 1.106242 2.189112 21 H 3.437618 3.860606 3.348447 2.211214 1.095669 22 H 2.117247 1.094314 2.045535 3.154677 3.253192 23 H 3.180025 2.051559 1.095281 2.106022 2.785122 16 17 18 19 20 16 H 0.000000 17 H 2.468379 0.000000 18 H 4.232413 2.512347 0.000000 19 H 4.838665 4.079202 2.137751 0.000000 20 H 4.338694 4.842479 4.076532 2.498902 0.000000 21 H 2.601057 4.330110 4.857941 4.240077 2.508460 22 H 3.432214 2.474751 1.770838 2.770693 4.077362 23 H 4.171649 4.057363 2.768005 1.770703 2.534963 21 22 23 21 H 0.000000 22 H 4.177200 0.000000 23 H 3.469849 2.120924 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 -1.699236 -1.128621 -0.119966 2 8 0 -2.434077 -0.001335 0.261903 3 6 0 -1.747056 1.151757 -0.164970 4 6 0 -0.523081 0.764554 -0.922843 5 6 0 -0.479627 -0.711828 -0.896554 6 1 0 -0.480869 1.207724 -1.937070 7 1 0 -0.446264 -1.177991 -1.905112 8 8 0 -2.260953 2.215118 0.142241 9 8 0 -2.157497 -2.210942 0.208069 10 6 0 2.513963 -0.755631 -0.799260 11 6 0 1.390388 -1.281428 -0.021781 12 6 0 1.380385 -0.678360 1.358784 13 6 0 1.532447 0.726975 1.368492 14 6 0 1.697994 1.328395 0.006552 15 6 0 2.661043 0.602499 -0.792856 16 1 0 3.161417 -1.443890 -1.353357 17 1 0 1.321520 -2.390382 -0.007316 18 1 0 0.442758 -0.947573 1.852244 19 1 0 0.662834 1.178819 1.854626 20 1 0 1.747379 2.433329 -0.014726 21 1 0 3.424614 1.143801 -1.362453 22 1 0 2.203307 -1.123024 1.926759 23 1 0 2.420201 0.986590 1.955120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779708 0.6798215 0.5475803 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.9038250977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.343726705575E-01 A.U. after 15 cycles Convg = 0.7428D-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 0.017275319 -0.001759420 0.007921833 2 8 0.000179871 -0.000235572 0.001260425 3 6 0.017898507 0.003821324 0.007834949 4 6 0.018725285 -0.028269668 -0.000589400 5 6 0.022363389 0.025159799 0.003996655 6 1 0.013358589 0.008384161 0.012466055 7 1 0.012550195 -0.006168813 0.011489652 8 8 -0.001645148 0.000627969 -0.000409923 9 8 -0.001287168 -0.000814625 -0.000265081 10 6 -0.030080155 -0.009094230 0.000194297 11 6 0.003489493 -0.007381986 -0.015289000 12 6 -0.017948817 -0.082974834 -0.024810243 13 6 -0.008736803 0.086157470 -0.021265329 14 6 0.011557801 0.000280073 -0.009133670 15 6 -0.028215833 0.011671722 0.000845526 16 1 -0.001225012 0.000316047 -0.003524038 17 1 -0.009344541 0.004941912 -0.006258729 18 1 -0.020723786 -0.012705199 0.009283895 19 1 -0.018604868 0.015469000 0.009892810 20 1 -0.011011951 -0.004175536 -0.007492201 21 1 -0.001347659 0.000034222 -0.003478242 22 1 0.015331172 -0.017107646 0.013163201 23 1 0.017442122 0.013823828 0.014166558 ------------------------------------------------------------------- Cartesian Forces: Max 0.086157470 RMS 0.019088794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104387886 RMS 0.012848231 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05701 0.00062 0.00109 0.00138 0.00712 Eigenvalues --- 0.00913 0.01122 0.01464 0.01674 0.02057 Eigenvalues --- 0.02102 0.02348 0.02842 0.02898 0.02999 Eigenvalues --- 0.03120 0.03204 0.03265 0.03750 0.03850 Eigenvalues --- 0.03974 0.03996 0.04152 0.04220 0.04977 Eigenvalues --- 0.05071 0.06464 0.07456 0.08685 0.08893 Eigenvalues --- 0.09880 0.10027 0.10228 0.11368 0.11877 Eigenvalues --- 0.14328 0.15852 0.15893 0.18124 0.19493 Eigenvalues --- 0.28647 0.28970 0.29781 0.29954 0.32028 Eigenvalues --- 0.32844 0.33072 0.33314 0.35132 0.37056 Eigenvalues --- 0.37569 0.38083 0.40410 0.40701 0.41237 Eigenvalues --- 0.42293 0.45054 0.47574 0.56587 0.64528 Eigenvalues --- 0.86318 1.18817 1.195911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 R7 D48 1 0.71548 0.52856 -0.10848 -0.10320 0.09362 D20 D73 D83 D12 R23 1 -0.09085 0.08733 -0.08712 0.08339 -0.08045 RFO step: Lambda0=2.038425482D-02 Lambda=-7.71657402D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.03041355 RMS(Int)= 0.00065149 Iteration 2 RMS(Cart)= 0.00068476 RMS(Int)= 0.00036980 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00036980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64331 0.00082 0.00000 0.00214 0.00202 2.64533 R2 2.84355 -0.00987 0.00000 -0.00515 -0.00515 2.83840 R3 2.30595 0.00115 0.00000 0.00007 0.00007 2.30603 R4 2.66166 0.00140 0.00000 0.00571 0.00563 2.66729 R5 2.81716 -0.00989 0.00000 -0.00936 -0.00928 2.80787 R6 2.30609 0.00122 0.00000 0.00007 0.00007 2.30616 R7 2.79161 -0.01658 0.00000 -0.05054 -0.05075 2.74086 R8 2.09311 -0.00627 0.00000 -0.00829 -0.00829 2.08482 R9 4.67296 -0.04973 0.00000 0.08202 0.08186 4.75482 R10 2.10058 -0.00621 0.00000 -0.00724 -0.00724 2.09334 R11 4.04712 -0.05467 0.00000 0.00601 0.00599 4.05311 R12 2.76660 -0.01912 0.00000 -0.04409 -0.04407 2.72253 R13 2.58153 0.01900 0.00000 0.02026 0.02043 2.60196 R14 2.07002 0.00059 0.00000 0.00252 0.00252 2.07254 R15 2.84700 -0.00138 0.00000 -0.00534 -0.00538 2.84162 R16 2.09983 -0.00464 0.00000 -0.00384 -0.00384 2.09600 R17 2.67126 0.10439 0.00000 0.04745 0.04763 2.71890 R18 2.06588 0.02534 0.00000 0.01602 0.01602 2.08190 R19 2.06795 0.02527 0.00000 0.01662 0.01662 2.08458 R20 2.83080 -0.00137 0.00000 -0.00666 -0.00648 2.82432 R21 2.06726 0.02532 0.00000 0.01594 0.01594 2.08320 R22 2.06978 0.02526 0.00000 0.01701 0.01701 2.08679 R23 2.73419 -0.01740 0.00000 -0.04418 -0.04404 2.69015 R24 2.09049 -0.00429 0.00000 -0.00310 -0.00310 2.08740 R25 2.07051 0.00058 0.00000 0.00230 0.00230 2.07281 A1 1.92140 -0.00311 0.00000 -0.00675 -0.00675 1.91465 A2 2.03100 0.00085 0.00000 0.00235 0.00235 2.03334 A3 2.33062 0.00226 0.00000 0.00449 0.00448 2.33511 A4 1.89736 -0.00189 0.00000 -0.00573 -0.00587 1.89148 A5 1.91975 -0.00257 0.00000 -0.00697 -0.00686 1.91289 A6 2.01713 0.00039 0.00000 -0.00027 -0.00034 2.01680 A7 2.34627 0.00218 0.00000 0.00729 0.00723 2.35349 A8 1.84906 0.00330 0.00000 0.01046 0.01034 1.85940 A9 1.97455 0.00819 0.00000 0.02996 0.02837 2.00293 A10 2.07962 -0.01187 0.00000 -0.03089 -0.03071 2.04891 A11 1.99879 -0.00174 0.00000 0.02725 0.02658 2.02537 A12 1.76682 0.00900 0.00000 0.00003 -0.00027 1.76655 A13 1.79127 -0.00748 0.00000 -0.03870 -0.03827 1.75300 A14 1.83606 0.00431 0.00000 0.00860 0.00871 1.84477 A15 1.95673 0.00775 0.00000 0.02720 0.02568 1.98241 A16 2.00782 -0.01400 0.00000 -0.03920 -0.03915 1.96867 A17 1.98653 -0.00216 0.00000 0.02559 0.02528 2.01180 A18 1.87419 0.01006 0.00000 0.01443 0.01425 1.88844 A19 1.80581 -0.00637 0.00000 -0.03685 -0.03666 1.76915 A20 2.02327 0.00665 0.00000 0.01144 0.01125 2.03452 A21 2.09046 -0.00280 0.00000 0.00610 0.00615 2.09661 A22 2.16928 -0.00392 0.00000 -0.01778 -0.01773 2.15155 A23 1.93658 -0.01958 0.00000 -0.03364 -0.03303 1.90355 A24 1.83593 -0.00168 0.00000 -0.01808 -0.01763 1.81830 A25 1.78916 0.00320 0.00000 -0.01588 -0.01594 1.77322 A26 1.92621 0.01454 0.00000 0.03362 0.03247 1.95867 A27 1.99643 0.00585 0.00000 0.01820 0.01738 2.01381 A28 1.96833 -0.00509 0.00000 0.00650 0.00588 1.97421 A29 1.98618 -0.01265 0.00000 -0.00154 -0.00198 1.98420 A30 1.89732 0.00177 0.00000 0.00219 0.00235 1.89967 A31 1.88385 -0.00025 0.00000 -0.00414 -0.00405 1.87980 A32 1.91133 0.00733 0.00000 0.00518 0.00534 1.91666 A33 1.89601 0.00792 0.00000 0.00203 0.00210 1.89811 A34 1.88665 -0.00398 0.00000 -0.00406 -0.00412 1.88253 A35 1.98754 -0.01238 0.00000 -0.00070 -0.00092 1.98662 A36 1.90516 0.00765 0.00000 0.00573 0.00583 1.91100 A37 1.90341 0.00760 0.00000 0.00198 0.00197 1.90539 A38 1.90291 0.00148 0.00000 0.00344 0.00346 1.90637 A39 1.87781 -0.00022 0.00000 -0.00636 -0.00627 1.87154 A40 1.88431 -0.00399 0.00000 -0.00452 -0.00455 1.87975 A41 1.72228 -0.00062 0.00000 -0.03023 -0.02960 1.69268 A42 1.85021 -0.01999 0.00000 -0.04479 -0.04411 1.80610 A43 1.83445 0.00334 0.00000 -0.00556 -0.00555 1.82891 A44 1.95461 0.01375 0.00000 0.03658 0.03504 1.98965 A45 2.00802 -0.00626 0.00000 0.00473 0.00372 2.01175 A46 2.04965 0.00537 0.00000 0.01831 0.01719 2.06685 A47 2.01496 0.00752 0.00000 0.01066 0.01058 2.02554 A48 2.16972 -0.00437 0.00000 -0.01742 -0.01741 2.15231 A49 2.09813 -0.00325 0.00000 0.00641 0.00640 2.10453 D1 -0.04330 0.00090 0.00000 -0.00696 -0.00717 -0.05047 D2 3.11505 0.00123 0.00000 -0.01172 -0.01202 3.10303 D3 0.02334 -0.00057 0.00000 0.00379 0.00392 0.02726 D4 -2.14438 -0.00550 0.00000 -0.05013 -0.05079 -2.19517 D5 2.08186 0.00698 0.00000 0.00564 0.00554 2.08739 D6 -3.13897 -0.00101 0.00000 0.00961 0.00986 -3.12910 D7 0.97650 -0.00594 0.00000 -0.04432 -0.04484 0.93165 D8 -1.08045 0.00654 0.00000 0.01145 0.01148 -1.06897 D9 0.04633 -0.00080 0.00000 0.00755 0.00779 0.05412 D10 -3.10300 -0.00118 0.00000 0.01336 0.01365 -3.08935 D11 -0.03090 0.00033 0.00000 -0.00535 -0.00557 -0.03647 D12 2.17274 0.00602 0.00000 0.05715 0.05780 2.23054 D13 -2.00374 -0.00699 0.00000 0.00393 0.00410 -1.99963 D14 3.12047 0.00083 0.00000 -0.01261 -0.01296 3.10751 D15 -0.95908 0.00652 0.00000 0.04989 0.05041 -0.90867 D16 1.14763 -0.00649 0.00000 -0.00334 -0.00328 1.14434 D17 0.00453 0.00016 0.00000 0.00097 0.00104 0.00556 D18 2.15329 0.01158 0.00000 0.05678 0.05688 2.21017 D19 -2.14220 0.00891 0.00000 0.03462 0.03472 -2.10748 D20 -2.18429 -0.01175 0.00000 -0.06403 -0.06423 -2.24852 D21 -0.03553 -0.00032 0.00000 -0.00822 -0.00839 -0.04392 D22 1.95217 -0.00300 0.00000 -0.03039 -0.03055 1.92162 D23 2.18580 -0.00741 0.00000 -0.02930 -0.02926 2.15654 D24 -1.94862 0.00402 0.00000 0.02651 0.02658 -1.92204 D25 0.03907 0.00134 0.00000 0.00435 0.00442 0.04349 D26 0.92123 -0.00647 0.00000 -0.01494 -0.01540 0.90583 D27 2.94526 0.00202 0.00000 -0.00100 -0.00105 2.94421 D28 -1.15579 -0.00051 0.00000 -0.00638 -0.00649 -1.16227 D29 -1.09565 -0.01122 0.00000 -0.01293 -0.01332 -1.10897 D30 0.92838 -0.00272 0.00000 0.00102 0.00103 0.92941 D31 3.11052 -0.00526 0.00000 -0.00437 -0.00440 3.10611 D32 3.11819 -0.01000 0.00000 -0.02896 -0.02881 3.08938 D33 -1.14096 -0.00150 0.00000 -0.01501 -0.01446 -1.15542 D34 1.04117 -0.00404 0.00000 -0.02040 -0.01990 1.02128 D35 -3.07495 -0.00022 0.00000 -0.00542 -0.00491 -3.07986 D36 -0.99193 0.00582 0.00000 0.00628 0.00656 -0.98537 D37 1.06949 0.00087 0.00000 -0.00046 -0.00020 1.06928 D38 -1.03801 0.00381 0.00000 -0.00780 -0.00751 -1.04552 D39 1.04502 0.00986 0.00000 0.00389 0.00395 1.04897 D40 3.10644 0.00491 0.00000 -0.00284 -0.00281 3.10363 D41 1.06810 0.00278 0.00000 0.00958 0.00919 1.07728 D42 -3.13206 0.00882 0.00000 0.02127 0.02065 -3.11141 D43 -1.07064 0.00388 0.00000 0.01454 0.01389 -1.05676 D44 1.17363 -0.00260 0.00000 0.01834 0.01838 1.19201 D45 -0.85441 0.00238 0.00000 0.04031 0.04085 -0.81356 D46 -3.09610 -0.00818 0.00000 -0.01318 -0.01339 -3.10949 D47 -1.94856 0.00100 0.00000 0.03195 0.03193 -1.91663 D48 2.30659 0.00599 0.00000 0.05393 0.05440 2.36098 D49 0.06490 -0.00457 0.00000 0.00043 0.00016 0.06506 D50 0.02114 -0.00022 0.00000 0.00376 0.00366 0.02479 D51 -3.09114 0.00386 0.00000 0.01753 0.01724 -3.07390 D52 -3.14084 -0.00399 0.00000 -0.01022 -0.01005 3.13230 D53 0.03006 0.00009 0.00000 0.00355 0.00354 0.03360 D54 -1.25597 0.00506 0.00000 -0.01214 -0.01217 -1.26814 D55 0.87904 0.00719 0.00000 -0.00491 -0.00491 0.87413 D56 2.92145 0.00328 0.00000 -0.01080 -0.01074 2.91072 D57 0.83396 -0.01156 0.00000 -0.04502 -0.04519 0.78877 D58 2.96896 -0.00943 0.00000 -0.03779 -0.03793 2.93104 D59 -1.27181 -0.01334 0.00000 -0.04368 -0.04375 -1.31556 D60 3.09086 0.00453 0.00000 0.01359 0.01357 3.10443 D61 -1.05732 0.00666 0.00000 0.02081 0.02083 -1.03649 D62 0.98510 0.00275 0.00000 0.01493 0.01500 1.00010 D63 -0.01868 -0.00005 0.00000 -0.00364 -0.00357 -0.02225 D64 2.11220 -0.00099 0.00000 0.00456 0.00461 2.11682 D65 -2.11607 0.00295 0.00000 0.00353 0.00362 -2.11245 D66 -2.14595 0.00100 0.00000 -0.00924 -0.00920 -2.15516 D67 -0.01507 0.00005 0.00000 -0.00104 -0.00102 -0.01609 D68 2.03985 0.00399 0.00000 -0.00207 -0.00201 2.03783 D69 2.08025 -0.00296 0.00000 -0.00847 -0.00851 2.07174 D70 -2.07205 -0.00390 0.00000 -0.00027 -0.00032 -2.07237 D71 -0.01714 0.00003 0.00000 -0.00130 -0.00132 -0.01846 D72 1.12841 -0.00581 0.00000 -0.00119 -0.00135 1.12707 D73 -0.81336 0.01258 0.00000 0.05236 0.05271 -0.76065 D74 3.07000 -0.00446 0.00000 -0.02294 -0.02291 3.04709 D75 -1.00371 -0.00829 0.00000 -0.01065 -0.01083 -1.01454 D76 -2.94548 0.01010 0.00000 0.04291 0.04323 -2.90226 D77 0.93788 -0.00693 0.00000 -0.03239 -0.03240 0.90548 D78 -3.04304 -0.00423 0.00000 -0.00364 -0.00384 -3.04688 D79 1.29838 0.01416 0.00000 0.04992 0.05021 1.34859 D80 -1.10145 -0.00287 0.00000 -0.02538 -0.02541 -1.12686 D81 -1.03426 0.00246 0.00000 -0.00498 -0.00488 -1.03914 D82 2.07932 -0.00147 0.00000 -0.01857 -0.01850 2.06082 D83 0.82573 -0.00262 0.00000 -0.04731 -0.04800 0.77773 D84 -2.34388 -0.00655 0.00000 -0.06090 -0.06162 -2.40550 D85 -3.07681 0.00964 0.00000 0.02400 0.02436 -3.05244 D86 0.03677 0.00571 0.00000 0.01040 0.01074 0.04751 Item Value Threshold Converged? Maximum Force 0.104388 0.000450 NO RMS Force 0.012848 0.000300 NO Maximum Displacement 0.115261 0.001800 NO RMS Displacement 0.030461 0.001200 NO Predicted change in Energy=-1.847291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919838 -1.202948 -0.346190 2 8 0 -2.729487 -0.109717 -0.016206 3 6 0 -2.049829 1.072898 -0.379155 4 6 0 -0.766201 0.726498 -1.042552 5 6 0 -0.669013 -0.720516 -1.023503 6 1 0 -0.606788 1.209863 -2.021369 7 1 0 -0.486646 -1.195171 -2.007653 8 8 0 -2.618151 2.114903 -0.095370 9 8 0 -2.350554 -2.307014 -0.055248 10 6 0 2.253025 -0.687689 -0.629592 11 6 0 1.113164 -1.258253 0.041818 12 6 0 0.911643 -0.677080 1.413972 13 6 0 1.030115 0.756144 1.457752 14 6 0 1.359037 1.375339 0.137850 15 6 0 2.367767 0.683869 -0.590760 16 1 0 2.958731 -1.335687 -1.163371 17 1 0 1.057057 -2.365868 0.025544 18 1 0 -0.079133 -0.981522 1.787350 19 1 0 0.091814 1.191319 1.839144 20 1 0 1.363713 2.479837 0.123327 21 1 0 3.155878 1.237644 -1.115514 22 1 0 1.673706 -1.116436 2.079615 23 1 0 1.837503 1.032022 2.158790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399848 0.000000 3 C 2.279793 1.411469 0.000000 4 C 2.353414 2.367938 1.485863 0.000000 5 C 1.502017 2.373452 2.353331 1.450399 0.000000 6 H 3.217449 3.204344 2.190432 1.103239 2.173930 7 H 2.194210 3.189735 3.199950 2.168498 1.107749 8 O 3.399806 2.228810 1.220368 2.500908 3.563729 9 O 1.220297 2.230074 3.408688 3.561900 2.506406 10 C 4.214095 5.053288 4.655850 3.359492 2.948652 11 C 3.058220 4.011043 3.951709 2.940596 2.144813 12 C 3.375204 3.952865 3.879180 3.289331 2.905451 13 C 3.974227 4.129997 3.600085 3.078823 3.350252 14 C 4.199152 4.352603 3.461088 2.516144 3.139161 15 C 4.690784 5.190557 4.439738 3.166653 3.373662 16 H 4.948317 5.930835 5.612659 4.259380 3.682190 17 H 3.217526 4.407933 4.652056 3.745374 2.605187 18 H 2.826521 3.322233 3.577432 3.376053 2.883917 19 H 3.815094 3.618667 3.085694 3.042436 3.525438 20 H 4.956316 4.845570 3.726155 2.994997 3.960992 21 H 5.684298 6.136887 5.260109 3.955920 4.297982 22 H 4.336540 4.979363 4.970256 4.370066 3.908251 23 H 5.038614 5.185708 4.642648 4.137778 4.413728 6 7 8 9 10 6 H 0.000000 7 H 2.408072 0.000000 8 O 2.928165 4.376840 0.000000 9 O 4.390304 2.919286 4.430187 0.000000 10 C 3.703549 3.108438 5.645199 4.913759 0.000000 11 C 3.647817 2.600711 5.031869 3.620312 1.440701 12 C 4.203302 3.732445 4.746865 3.931568 2.444498 13 C 3.871640 4.256434 4.191451 4.806353 2.817299 14 C 2.924735 3.823251 4.052082 5.230494 2.375767 15 C 3.342348 3.699466 5.210820 5.612014 1.376897 16 H 4.464180 3.550095 6.644457 5.509983 1.096741 17 H 4.443431 2.808458 5.796471 3.409077 2.162366 18 H 4.425712 3.822795 4.424826 3.211144 3.371485 19 H 3.923257 4.563748 3.455323 4.668213 3.781027 20 H 3.177331 4.633637 4.004528 6.061486 3.375054 21 H 3.870271 4.470177 5.928717 6.633970 2.181323 22 H 5.237403 4.623752 5.795873 4.708480 2.803434 23 H 4.845608 5.265102 5.109473 5.795769 3.302294 11 12 13 14 15 11 C 0.000000 12 C 1.503722 0.000000 13 C 2.463649 1.438778 0.000000 14 C 2.646787 2.457859 1.494568 0.000000 15 C 2.397086 2.826911 2.447639 1.423566 0.000000 16 H 2.205582 3.356639 3.868540 3.406150 2.180763 17 H 1.109154 2.191092 3.434954 3.755054 3.376194 18 H 2.131909 1.101696 2.087714 3.216205 3.796874 19 H 3.205299 2.084180 1.102382 2.129347 3.367774 20 H 3.747364 3.440386 2.205243 1.104604 2.177969 21 H 3.426602 3.886007 3.372300 2.195112 1.096883 22 H 2.118240 1.103111 2.075447 3.174651 3.294498 23 H 3.201812 2.081585 1.104281 2.104993 2.821775 16 17 18 19 20 16 H 0.000000 17 H 2.468026 0.000000 18 H 4.249800 2.512231 0.000000 19 H 4.860048 4.107848 2.180170 0.000000 20 H 4.331039 4.856384 4.102656 2.494401 0.000000 21 H 2.581316 4.323466 4.880227 4.256834 2.507913 22 H 3.495185 2.482045 1.782152 2.808192 4.105648 23 H 4.230833 4.087235 2.804607 1.781847 2.542392 21 22 23 21 H 0.000000 22 H 4.236434 0.000000 23 H 3.535740 2.156147 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 -1.675079 -1.124204 -0.125287 2 8 0 -2.410654 0.002575 0.260555 3 6 0 -1.723529 1.154438 -0.179121 4 6 0 -0.518915 0.752224 -0.950428 5 6 0 -0.473813 -0.697142 -0.919412 6 1 0 -0.431105 1.218397 -1.946475 7 1 0 -0.398961 -1.189169 -1.909065 8 8 0 -2.225008 2.220349 0.139706 9 8 0 -2.118080 -2.207835 0.219123 10 6 0 2.471109 -0.771094 -0.790898 11 6 0 1.376491 -1.290503 -0.011382 12 6 0 1.321650 -0.687050 1.364850 13 6 0 1.496357 0.741029 1.377169 14 6 0 1.726976 1.332734 0.024234 15 6 0 2.639383 0.595454 -0.782284 16 1 0 3.101194 -1.451276 -1.376719 17 1 0 1.278345 -2.395296 -0.006609 18 1 0 0.358218 -0.949487 1.830319 19 1 0 0.613142 1.215722 1.835256 20 1 0 1.771033 2.436031 -0.006529 21 1 0 3.396601 1.113071 -1.383821 22 1 0 2.124155 -1.147719 1.965370 23 1 0 2.373544 0.993699 1.998569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2697716 0.6940339 0.5573137 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.0010783426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.154910418485E-01 A.U. after 15 cycles Convg = 0.3221D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013743481 -0.002537120 0.009159733 2 8 0.000393777 0.000062262 0.001412375 3 6 0.013819667 0.004456126 0.009707030 4 6 0.010007376 -0.024515928 -0.006114422 5 6 0.011984818 0.020953787 -0.002548721 6 1 0.013678590 0.009556978 0.011726293 7 1 0.012773959 -0.007005708 0.010517846 8 8 -0.001320609 0.000000113 -0.000985074 9 8 -0.001052393 -0.000246696 -0.000698333 10 6 -0.024251960 -0.010581572 0.000748204 11 6 0.010703554 -0.008111002 -0.007584036 12 6 -0.016175943 -0.058088611 -0.019194152 13 6 -0.009534846 0.061259836 -0.016503089 14 6 0.016361709 0.001194246 -0.003142324 15 6 -0.022570709 0.012795970 0.001129220 16 1 -0.001868769 0.000729876 -0.004294563 17 1 -0.008881463 0.003706711 -0.005624864 18 1 -0.014822266 -0.008781172 0.006407671 19 1 -0.013064030 0.011002679 0.006879678 20 1 -0.009928254 -0.003016239 -0.006637010 21 1 -0.002102396 -0.000196568 -0.004249082 22 1 0.010202964 -0.012602723 0.009514364 23 1 0.011903741 0.009964756 0.010373256 ------------------------------------------------------------------- Cartesian Forces: Max 0.061259836 RMS 0.014431115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075434194 RMS 0.009673087 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07063 0.00109 0.00138 0.00229 0.00748 Eigenvalues --- 0.00912 0.01122 0.01483 0.01677 0.02090 Eigenvalues --- 0.02144 0.02346 0.02880 0.02891 0.02997 Eigenvalues --- 0.03180 0.03191 0.03252 0.03750 0.03871 Eigenvalues --- 0.03968 0.03986 0.04146 0.04391 0.04961 Eigenvalues --- 0.05131 0.06645 0.07453 0.08683 0.08797 Eigenvalues --- 0.09879 0.10022 0.10219 0.11335 0.11862 Eigenvalues --- 0.14315 0.15817 0.15879 0.18090 0.19456 Eigenvalues --- 0.28626 0.28965 0.29780 0.29895 0.31989 Eigenvalues --- 0.32845 0.33076 0.33312 0.35121 0.37053 Eigenvalues --- 0.37559 0.38082 0.40410 0.40701 0.41230 Eigenvalues --- 0.42235 0.45051 0.47564 0.56596 0.64547 Eigenvalues --- 0.85400 1.18816 1.195881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 R7 D48 1 0.65997 0.56573 -0.11448 -0.10579 0.10513 D20 D83 D73 D12 D18 1 -0.10323 -0.09513 0.09440 0.09094 0.08933 RFO step: Lambda0=5.678504002D-03 Lambda=-5.93617201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03824666 RMS(Int)= 0.00065378 Iteration 2 RMS(Cart)= 0.00070074 RMS(Int)= 0.00038891 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64533 0.00108 0.00000 0.00325 0.00310 2.64843 R2 2.83840 -0.00627 0.00000 -0.00461 -0.00453 2.83387 R3 2.30603 0.00043 0.00000 -0.00061 -0.00061 2.30542 R4 2.66729 0.00128 0.00000 0.00328 0.00310 2.67039 R5 2.80787 -0.00592 0.00000 -0.00342 -0.00338 2.80449 R6 2.30616 0.00039 0.00000 -0.00066 -0.00066 2.30550 R7 2.74086 -0.01209 0.00000 -0.04123 -0.04122 2.69964 R8 2.08482 -0.00424 0.00000 -0.00698 -0.00698 2.07784 R9 4.75482 -0.03736 0.00000 -0.02252 -0.02263 4.73219 R10 2.09334 -0.00424 0.00000 -0.00704 -0.00704 2.08630 R11 4.05311 -0.04014 0.00000 -0.00850 -0.00850 4.04461 R12 2.72253 -0.01524 0.00000 -0.04295 -0.04286 2.67967 R13 2.60196 0.01810 0.00000 0.02332 0.02340 2.62536 R14 2.07254 0.00046 0.00000 0.00177 0.00177 2.07431 R15 2.84162 -0.00073 0.00000 -0.00516 -0.00505 2.83657 R16 2.09600 -0.00317 0.00000 -0.00346 -0.00346 2.09253 R17 2.71890 0.07543 0.00000 0.04422 0.04435 2.76325 R18 2.08190 0.01793 0.00000 0.01410 0.01410 2.09600 R19 2.08458 0.01781 0.00000 0.01441 0.01441 2.09899 R20 2.82432 -0.00048 0.00000 -0.00345 -0.00345 2.82087 R21 2.08320 0.01784 0.00000 0.01369 0.01369 2.09689 R22 2.08679 0.01778 0.00000 0.01438 0.01438 2.10117 R23 2.69015 -0.01363 0.00000 -0.03771 -0.03774 2.65241 R24 2.08740 -0.00297 0.00000 -0.00226 -0.00226 2.08514 R25 2.07281 0.00042 0.00000 0.00157 0.00157 2.07438 A1 1.91465 -0.00255 0.00000 -0.00680 -0.00665 1.90800 A2 2.03334 0.00073 0.00000 0.00158 0.00149 2.03484 A3 2.33511 0.00183 0.00000 0.00530 0.00522 2.34032 A4 1.89148 -0.00111 0.00000 -0.00361 -0.00377 1.88771 A5 1.91289 -0.00211 0.00000 -0.00609 -0.00599 1.90691 A6 2.01680 0.00036 0.00000 0.00112 0.00106 2.01786 A7 2.35349 0.00175 0.00000 0.00498 0.00493 2.35842 A8 1.85940 0.00239 0.00000 0.00703 0.00698 1.86638 A9 2.00293 0.00674 0.00000 0.02961 0.02755 2.03048 A10 2.04891 -0.01011 0.00000 -0.04137 -0.04137 2.00755 A11 2.02537 0.00008 0.00000 0.02990 0.02932 2.05470 A12 1.76655 0.00699 0.00000 0.01152 0.01142 1.77797 A13 1.75300 -0.00715 0.00000 -0.04196 -0.04169 1.71131 A14 1.84477 0.00338 0.00000 0.00887 0.00874 1.85352 A15 1.98241 0.00626 0.00000 0.02822 0.02642 2.00883 A16 1.96867 -0.01170 0.00000 -0.04135 -0.04126 1.92741 A17 2.01180 -0.00018 0.00000 0.03002 0.02947 2.04128 A18 1.88844 0.00747 0.00000 0.00773 0.00758 1.89602 A19 1.76915 -0.00606 0.00000 -0.03778 -0.03744 1.73171 A20 2.03452 0.00459 0.00000 0.00806 0.00795 2.04248 A21 2.09661 -0.00157 0.00000 0.00786 0.00786 2.10447 A22 2.15155 -0.00311 0.00000 -0.01640 -0.01639 2.13516 A23 1.90355 -0.01547 0.00000 -0.04453 -0.04397 1.85958 A24 1.81830 -0.00225 0.00000 -0.02097 -0.02048 1.79782 A25 1.77322 0.00196 0.00000 -0.01095 -0.01083 1.76239 A26 1.95867 0.01164 0.00000 0.03509 0.03383 1.99250 A27 2.01381 0.00443 0.00000 0.02033 0.01920 2.03301 A28 1.97421 -0.00343 0.00000 0.00667 0.00579 1.98000 A29 1.98420 -0.00881 0.00000 -0.00181 -0.00206 1.98214 A30 1.89967 0.00151 0.00000 0.00373 0.00379 1.90346 A31 1.87980 -0.00047 0.00000 -0.00486 -0.00477 1.87504 A32 1.91666 0.00503 0.00000 0.00335 0.00346 1.92013 A33 1.89811 0.00577 0.00000 0.00329 0.00331 1.90143 A34 1.88253 -0.00295 0.00000 -0.00406 -0.00410 1.87843 A35 1.98662 -0.00858 0.00000 -0.00133 -0.00171 1.98491 A36 1.91100 0.00545 0.00000 0.00573 0.00586 1.91685 A37 1.90539 0.00530 0.00000 0.00083 0.00090 1.90629 A38 1.90637 0.00112 0.00000 0.00227 0.00240 1.90877 A39 1.87154 -0.00026 0.00000 -0.00371 -0.00361 1.86793 A40 1.87975 -0.00297 0.00000 -0.00422 -0.00428 1.87547 A41 1.69268 -0.00121 0.00000 -0.01829 -0.01775 1.67493 A42 1.80610 -0.01558 0.00000 -0.04259 -0.04205 1.76406 A43 1.82891 0.00203 0.00000 -0.00847 -0.00852 1.82039 A44 1.98965 0.01071 0.00000 0.03213 0.03089 2.02055 A45 2.01175 -0.00447 0.00000 0.00097 0.00032 2.01206 A46 2.06685 0.00384 0.00000 0.01390 0.01292 2.07977 A47 2.02554 0.00554 0.00000 0.01051 0.01028 2.03583 A48 2.15231 -0.00359 0.00000 -0.01716 -0.01708 2.13522 A49 2.10453 -0.00207 0.00000 0.00614 0.00621 2.11074 D1 -0.05047 0.00003 0.00000 -0.00969 -0.00989 -0.06036 D2 3.10303 -0.00001 0.00000 -0.01525 -0.01550 3.08753 D3 0.02726 -0.00005 0.00000 0.00585 0.00600 0.03326 D4 -2.19517 -0.00668 0.00000 -0.05900 -0.05964 -2.25481 D5 2.08739 0.00478 0.00000 -0.00164 -0.00162 2.08577 D6 -3.12910 -0.00002 0.00000 0.01269 0.01293 -3.11617 D7 0.93165 -0.00666 0.00000 -0.05216 -0.05271 0.87895 D8 -1.06897 0.00481 0.00000 0.00520 0.00531 -1.06366 D9 0.05412 0.00005 0.00000 0.00987 0.01008 0.06420 D10 -3.08935 -0.00006 0.00000 0.01373 0.01402 -3.07533 D11 -0.03647 -0.00016 0.00000 -0.00635 -0.00652 -0.04298 D12 2.23054 0.00719 0.00000 0.06270 0.06347 2.29401 D13 -1.99963 -0.00509 0.00000 -0.00336 -0.00334 -2.00298 D14 3.10751 -0.00001 0.00000 -0.01125 -0.01154 3.09597 D15 -0.90867 0.00734 0.00000 0.05780 0.05844 -0.85023 D16 1.14434 -0.00495 0.00000 -0.00826 -0.00837 1.13598 D17 0.00556 0.00013 0.00000 0.00035 0.00035 0.00592 D18 2.21017 0.01086 0.00000 0.06513 0.06531 2.27548 D19 -2.10748 0.00810 0.00000 0.04003 0.04012 -2.06737 D20 -2.24852 -0.01118 0.00000 -0.06938 -0.06954 -2.31806 D21 -0.04392 -0.00046 0.00000 -0.00459 -0.00458 -0.04850 D22 1.92162 -0.00322 0.00000 -0.02969 -0.02978 1.89184 D23 2.15654 -0.00686 0.00000 -0.03774 -0.03784 2.11870 D24 -1.92204 0.00386 0.00000 0.02704 0.02712 -1.89492 D25 0.04349 0.00111 0.00000 0.00194 0.00192 0.04542 D26 0.90583 -0.00530 0.00000 -0.01204 -0.01249 0.89334 D27 2.94421 0.00162 0.00000 0.00497 0.00452 2.94873 D28 -1.16227 -0.00064 0.00000 -0.00398 -0.00423 -1.16650 D29 -1.10897 -0.00817 0.00000 -0.00903 -0.00924 -1.11821 D30 0.92941 -0.00125 0.00000 0.00799 0.00777 0.93718 D31 3.10611 -0.00351 0.00000 -0.00096 -0.00098 3.10513 D32 3.08938 -0.00815 0.00000 -0.03081 -0.03023 3.05915 D33 -1.15542 -0.00122 0.00000 -0.01379 -0.01321 -1.16864 D34 1.02128 -0.00348 0.00000 -0.02275 -0.02197 0.99931 D35 -3.07986 0.00007 0.00000 0.00341 0.00360 -3.07626 D36 -0.98537 0.00482 0.00000 0.01103 0.01146 -0.97391 D37 1.06928 0.00103 0.00000 0.00637 0.00648 1.07576 D38 -1.04552 0.00220 0.00000 -0.00467 -0.00458 -1.05010 D39 1.04897 0.00695 0.00000 0.00296 0.00328 1.05225 D40 3.10363 0.00316 0.00000 -0.00170 -0.00170 3.10192 D41 1.07728 0.00217 0.00000 0.01369 0.01312 1.09040 D42 -3.11141 0.00692 0.00000 0.02132 0.02098 -3.09043 D43 -1.05676 0.00313 0.00000 0.01666 0.01600 -1.04076 D44 1.19201 -0.00135 0.00000 0.01055 0.01044 1.20245 D45 -0.81356 0.00420 0.00000 0.04335 0.04390 -0.76966 D46 -3.10949 -0.00664 0.00000 -0.02104 -0.02149 -3.13098 D47 -1.91663 0.00157 0.00000 0.02637 0.02633 -1.89030 D48 2.36098 0.00712 0.00000 0.05917 0.05979 2.42077 D49 0.06506 -0.00372 0.00000 -0.00522 -0.00560 0.05946 D50 0.02479 -0.00018 0.00000 0.00094 0.00095 0.02575 D51 -3.07390 0.00296 0.00000 0.01450 0.01435 -3.05955 D52 3.13230 -0.00317 0.00000 -0.01490 -0.01473 3.11757 D53 0.03360 -0.00003 0.00000 -0.00134 -0.00133 0.03227 D54 -1.26814 0.00398 0.00000 0.00107 0.00116 -1.26698 D55 0.87413 0.00553 0.00000 0.00691 0.00702 0.88115 D56 2.91072 0.00258 0.00000 0.00145 0.00159 2.91231 D57 0.78877 -0.00995 0.00000 -0.04685 -0.04711 0.74165 D58 2.93104 -0.00840 0.00000 -0.04101 -0.04125 2.88979 D59 -1.31556 -0.01134 0.00000 -0.04647 -0.04668 -1.36224 D60 3.10443 0.00434 0.00000 0.02241 0.02240 3.12683 D61 -1.03649 0.00589 0.00000 0.02825 0.02826 -1.00823 D62 1.00010 0.00295 0.00000 0.02279 0.02283 1.02293 D63 -0.02225 0.00008 0.00000 0.00094 0.00091 -0.02134 D64 2.11682 -0.00040 0.00000 0.00725 0.00723 2.12405 D65 -2.11245 0.00225 0.00000 0.00594 0.00598 -2.10647 D66 -2.15516 0.00055 0.00000 -0.00512 -0.00515 -2.16030 D67 -0.01609 0.00008 0.00000 0.00119 0.00118 -0.01491 D68 2.03783 0.00273 0.00000 -0.00012 -0.00007 2.03776 D69 2.07174 -0.00216 0.00000 -0.00407 -0.00414 2.06760 D70 -2.07237 -0.00263 0.00000 0.00224 0.00218 -2.07019 D71 -0.01846 0.00002 0.00000 0.00093 0.00093 -0.01753 D72 1.12707 -0.00440 0.00000 0.00119 0.00108 1.12815 D73 -0.76065 0.01086 0.00000 0.04974 0.04993 -0.71073 D74 3.04709 -0.00409 0.00000 -0.01822 -0.01816 3.02893 D75 -1.01454 -0.00632 0.00000 -0.00700 -0.00713 -1.02167 D76 -2.90226 0.00894 0.00000 0.04154 0.04172 -2.86054 D77 0.90548 -0.00601 0.00000 -0.02642 -0.02637 0.87911 D78 -3.04688 -0.00327 0.00000 -0.00118 -0.00136 -3.04824 D79 1.34859 0.01199 0.00000 0.04736 0.04748 1.39607 D80 -1.12686 -0.00295 0.00000 -0.02060 -0.02060 -1.14746 D81 -1.03914 0.00106 0.00000 -0.01493 -0.01474 -1.05388 D82 2.06082 -0.00204 0.00000 -0.02871 -0.02856 2.03226 D83 0.77773 -0.00458 0.00000 -0.04659 -0.04711 0.73062 D84 -2.40550 -0.00768 0.00000 -0.06037 -0.06092 -2.46642 D85 -3.05244 0.00762 0.00000 0.01876 0.01905 -3.03340 D86 0.04751 0.00453 0.00000 0.00498 0.00523 0.05275 Item Value Threshold Converged? Maximum Force 0.075434 0.000450 NO RMS Force 0.009673 0.000300 NO Maximum Displacement 0.134104 0.001800 NO RMS Displacement 0.038434 0.001200 NO Predicted change in Energy=-1.999214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870012 -1.202622 -0.327857 2 8 0 -2.674612 -0.108224 0.017226 3 6 0 -1.996047 1.073035 -0.358348 4 6 0 -0.735161 0.713259 -1.053479 5 6 0 -0.642465 -0.712211 -1.036013 6 1 0 -0.539372 1.226989 -2.005714 7 1 0 -0.425013 -1.211402 -1.996426 8 8 0 -2.547186 2.117721 -0.052861 9 8 0 -2.286538 -2.306232 -0.016582 10 6 0 2.215038 -0.694087 -0.642639 11 6 0 1.117650 -1.269868 0.046561 12 6 0 0.874559 -0.688808 1.409069 13 6 0 0.993882 0.767893 1.453241 14 6 0 1.361329 1.380478 0.142518 15 6 0 2.328884 0.689978 -0.603888 16 1 0 2.907276 -1.324314 -1.215808 17 1 0 1.041413 -2.374207 0.018536 18 1 0 -0.130876 -0.998186 1.760659 19 1 0 0.043310 1.212637 1.813632 20 1 0 1.349742 2.483555 0.118116 21 1 0 3.099102 1.231832 -1.167926 22 1 0 1.623437 -1.133024 2.098698 23 1 0 1.789171 1.048240 2.177964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401489 0.000000 3 C 2.279348 1.413110 0.000000 4 C 2.342011 2.362777 1.484075 0.000000 5 C 1.499620 2.367221 2.340623 1.428588 0.000000 6 H 3.238644 3.230222 2.204409 1.099547 2.170587 7 H 2.207311 3.214420 3.220263 2.165563 1.104024 8 O 3.399833 2.230691 1.220019 2.501437 3.550080 9 O 1.219976 2.232260 3.408905 3.549543 2.506615 10 C 4.128599 4.968635 4.575672 3.294403 2.884509 11 C 3.011783 3.966299 3.917685 2.928446 2.140316 12 C 3.288402 3.856283 3.803712 3.259008 2.877557 13 C 3.906037 4.035786 3.509222 3.045689 3.326368 14 C 4.163559 4.303575 3.408425 2.504169 3.127855 15 C 4.613985 5.104692 4.348799 3.096942 3.313877 16 H 4.860632 5.844375 5.524951 4.176769 3.606612 17 H 3.157372 4.352416 4.609954 3.719930 2.590318 18 H 2.725488 3.209701 3.501286 3.348668 2.857425 19 H 3.752366 3.515515 2.982610 3.012594 3.506537 20 H 4.914631 4.787789 3.662088 2.975467 3.938759 21 H 5.596818 6.044511 5.161509 3.870865 4.218534 22 H 4.254080 4.884257 4.899432 4.348329 3.890733 23 H 4.973443 5.092303 4.556464 4.114206 4.397918 6 7 8 9 10 6 H 0.000000 7 H 2.441089 0.000000 8 O 2.939109 4.400469 0.000000 9 O 4.415075 2.929797 4.431774 0.000000 10 C 3.624263 3.011681 5.561734 4.822359 0.000000 11 C 3.632059 2.560668 4.991660 3.559007 1.418020 12 C 4.162958 3.682307 4.660706 3.826366 2.450799 13 C 3.811300 4.222686 4.077934 4.729882 2.832194 14 C 2.872477 3.805777 3.982235 5.188842 2.376786 15 C 3.237343 3.624687 5.110592 5.533925 1.389280 16 H 4.360330 3.424363 6.553717 5.420148 1.097680 17 H 4.423243 2.750017 5.749831 3.328831 2.153450 18 H 4.393613 3.774607 4.340079 3.084874 3.372184 19 H 3.863564 4.540025 3.318680 4.600034 3.792791 20 H 3.107791 4.612347 3.917795 6.015208 3.380073 21 H 3.733685 4.367515 5.823122 6.545885 2.183268 22 H 5.205151 4.579555 5.708822 4.597687 2.838588 23 H 4.791370 5.237759 4.992431 5.716635 3.342583 11 12 13 14 15 11 C 0.000000 12 C 1.501050 0.000000 13 C 2.479222 1.462247 0.000000 14 C 2.663255 2.474478 1.492740 0.000000 15 C 2.393986 2.840442 2.453586 1.403594 0.000000 16 H 2.190730 3.380205 3.893871 3.398661 2.183198 17 H 1.107321 2.191345 3.454480 3.770328 3.381452 18 H 2.137933 1.109157 2.116275 3.240848 3.806757 19 H 3.231034 2.114271 1.109624 2.134939 3.367703 20 H 3.761273 3.457780 2.202882 1.103407 2.167239 21 H 3.414621 3.908754 3.393775 2.181562 1.097716 22 H 2.117973 1.110736 2.103911 3.195783 3.335410 23 H 3.219851 2.108328 1.111891 2.106293 2.856281 16 17 18 19 20 16 H 0.000000 17 H 2.471299 0.000000 18 H 4.265686 2.510515 0.000000 19 H 4.880156 4.133283 2.218307 0.000000 20 H 4.324942 4.868555 4.124644 2.489331 0.000000 21 H 2.563781 4.318019 4.897178 4.269417 2.506187 22 H 3.559604 2.491257 1.791666 2.842568 4.132463 23 H 4.289155 4.115265 2.837002 1.791032 2.548764 21 22 23 21 H 0.000000 22 H 4.294294 0.000000 23 H 3.597861 2.188986 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 -1.640721 -1.121015 -0.136930 2 8 0 -2.372119 0.009574 0.251651 3 6 0 -1.678587 1.157304 -0.194005 4 6 0 -0.490781 0.737590 -0.978501 5 6 0 -0.453492 -0.690129 -0.945438 6 1 0 -0.349427 1.230616 -1.951099 7 1 0 -0.331281 -1.210086 -1.911657 8 8 0 -2.162536 2.227402 0.136344 9 8 0 -2.075138 -2.202659 0.223168 10 6 0 2.424414 -0.783240 -0.774042 11 6 0 1.361997 -1.304960 0.006893 12 6 0 1.248740 -0.696984 1.374625 13 6 0 1.428691 0.754102 1.386151 14 6 0 1.717093 1.334290 0.041355 15 6 0 2.595613 0.595429 -0.766335 16 1 0 3.044518 -1.448447 -1.388756 17 1 0 1.240169 -2.405550 0.002502 18 1 0 0.262225 -0.960635 1.807643 19 1 0 0.527357 1.241767 1.811646 20 1 0 1.747307 2.436519 0.000277 21 1 0 3.340494 1.098179 -1.396712 22 1 0 2.030792 -1.162387 2.011437 23 1 0 2.288379 1.011165 2.042777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611536 0.7190286 0.5736222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.0563050936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.463417147063E-02 A.U. after 14 cycles Convg = 0.7937D-08 -V/T = 1.0000 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 0.010702265 -0.002246759 0.009197035 2 8 0.000599684 0.000231174 0.001713093 3 6 0.010880039 0.004026156 0.010148054 4 6 0.004627620 -0.016781086 -0.008623759 5 6 0.004406271 0.013923825 -0.007171218 6 1 0.013014351 0.009635936 0.010807021 7 1 0.011932309 -0.007187271 0.009217703 8 8 -0.001220572 -0.000048758 -0.001270906 9 8 -0.001036218 -0.000171169 -0.000941422 10 6 -0.015265512 -0.005895763 -0.000724284 11 6 0.012156963 -0.009868784 0.000389899 12 6 -0.013554969 -0.037947125 -0.013803742 13 6 -0.009697639 0.040853241 -0.012339780 14 6 0.013743524 0.002972575 0.001752645 15 6 -0.015227758 0.007769585 -0.000933857 16 1 -0.002233407 0.000995662 -0.004436852 17 1 -0.008129097 0.002451331 -0.004896462 18 1 -0.009706397 -0.005665580 0.004107117 19 1 -0.008541624 0.007008301 0.004425918 20 1 -0.008506685 -0.002028471 -0.005607924 21 1 -0.002496922 -0.000383604 -0.004417943 22 1 0.006198195 -0.008465615 0.006433988 23 1 0.007355579 0.006822195 0.006975675 ------------------------------------------------------------------- Cartesian Forces: Max 0.040853241 RMS 0.010305928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051178403 RMS 0.006915005 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06935 0.00081 0.00110 0.00139 0.00748 Eigenvalues --- 0.00911 0.01118 0.01490 0.01675 0.02060 Eigenvalues --- 0.02171 0.02342 0.02873 0.02904 0.02983 Eigenvalues --- 0.03150 0.03232 0.03237 0.03749 0.03834 Eigenvalues --- 0.03952 0.03968 0.04136 0.04394 0.04925 Eigenvalues --- 0.05091 0.06345 0.07447 0.08664 0.08684 Eigenvalues --- 0.09897 0.10026 0.10205 0.11291 0.11847 Eigenvalues --- 0.14298 0.15769 0.15919 0.18046 0.19510 Eigenvalues --- 0.28599 0.29054 0.29778 0.29965 0.31941 Eigenvalues --- 0.32850 0.33086 0.33309 0.35108 0.37050 Eigenvalues --- 0.37549 0.38081 0.40410 0.40700 0.41222 Eigenvalues --- 0.42321 0.45048 0.47531 0.56607 0.64473 Eigenvalues --- 0.84814 1.18816 1.195851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D48 D20 1 0.65090 0.57673 -0.11513 0.10671 -0.10518 D83 D73 R7 D12 D18 1 -0.09975 0.09765 -0.09463 0.09117 0.09026 RFO step: Lambda0=2.303157599D-03 Lambda=-4.48141713D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.04063441 RMS(Int)= 0.00062324 Iteration 2 RMS(Cart)= 0.00067988 RMS(Int)= 0.00037445 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00037445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64843 0.00131 0.00000 0.00329 0.00311 2.65154 R2 2.83387 -0.00360 0.00000 -0.00407 -0.00393 2.82994 R3 2.30542 0.00027 0.00000 -0.00049 -0.00049 2.30493 R4 2.67039 0.00126 0.00000 0.00086 0.00060 2.67099 R5 2.80449 -0.00328 0.00000 -0.00090 -0.00088 2.80361 R6 2.30550 0.00019 0.00000 -0.00053 -0.00053 2.30497 R7 2.69964 -0.00584 0.00000 -0.01883 -0.01865 2.68100 R8 2.07784 -0.00254 0.00000 -0.00560 -0.00560 2.07225 R9 4.73219 -0.02873 0.00000 -0.07872 -0.07884 4.65336 R10 2.08630 -0.00242 0.00000 -0.00573 -0.00573 2.08057 R11 4.04461 -0.02764 0.00000 0.00499 0.00506 4.04967 R12 2.67967 -0.00750 0.00000 -0.02357 -0.02343 2.65624 R13 2.62536 0.01321 0.00000 0.01681 0.01680 2.64215 R14 2.07431 0.00034 0.00000 0.00085 0.00085 2.07516 R15 2.83657 -0.00005 0.00000 -0.00576 -0.00559 2.83098 R16 2.09253 -0.00176 0.00000 -0.00266 -0.00266 2.08988 R17 2.76325 0.05118 0.00000 0.03571 0.03582 2.79906 R18 2.09600 0.01168 0.00000 0.01031 0.01031 2.10631 R19 2.09899 0.01156 0.00000 0.01031 0.01031 2.10930 R20 2.82087 0.00015 0.00000 -0.00346 -0.00355 2.81732 R21 2.09689 0.01156 0.00000 0.00973 0.00973 2.10662 R22 2.10117 0.01153 0.00000 0.01010 0.01010 2.11127 R23 2.65241 -0.00662 0.00000 -0.01779 -0.01794 2.63447 R24 2.08514 -0.00181 0.00000 -0.00175 -0.00175 2.08339 R25 2.07438 0.00033 0.00000 0.00091 0.00091 2.07529 A1 1.90800 -0.00187 0.00000 -0.00402 -0.00373 1.90427 A2 2.03484 0.00050 0.00000 -0.00017 -0.00032 2.03451 A3 2.34032 0.00137 0.00000 0.00423 0.00408 2.34440 A4 1.88771 -0.00019 0.00000 -0.00129 -0.00144 1.88627 A5 1.90691 -0.00152 0.00000 -0.00334 -0.00323 1.90367 A6 2.01786 0.00028 0.00000 0.00110 0.00104 2.01890 A7 2.35842 0.00124 0.00000 0.00224 0.00218 2.36060 A8 1.86638 0.00139 0.00000 0.00286 0.00291 1.86929 A9 2.03048 0.00514 0.00000 0.02712 0.02485 2.05533 A10 2.00755 -0.00833 0.00000 -0.04576 -0.04587 1.96167 A11 2.05470 0.00139 0.00000 0.03107 0.03060 2.08529 A12 1.77797 0.00539 0.00000 0.01854 0.01852 1.79649 A13 1.71131 -0.00647 0.00000 -0.04344 -0.04327 1.66804 A14 1.85352 0.00215 0.00000 0.00512 0.00478 1.85829 A15 2.00883 0.00472 0.00000 0.02632 0.02474 2.03357 A16 1.92741 -0.00902 0.00000 -0.03782 -0.03778 1.88963 A17 2.04128 0.00121 0.00000 0.03084 0.03022 2.07150 A18 1.89602 0.00489 0.00000 -0.00087 -0.00101 1.89502 A19 1.73171 -0.00522 0.00000 -0.03227 -0.03182 1.69989 A20 2.04248 0.00286 0.00000 0.00511 0.00510 2.04757 A21 2.10447 -0.00060 0.00000 0.00599 0.00592 2.11039 A22 2.13516 -0.00236 0.00000 -0.01185 -0.01191 2.12325 A23 1.85958 -0.01190 0.00000 -0.04743 -0.04691 1.81267 A24 1.79782 -0.00235 0.00000 -0.02181 -0.02140 1.77642 A25 1.76239 0.00115 0.00000 -0.00650 -0.00632 1.75607 A26 1.99250 0.00867 0.00000 0.03068 0.02942 2.02192 A27 2.03301 0.00333 0.00000 0.01962 0.01848 2.05149 A28 1.98000 -0.00221 0.00000 0.00664 0.00578 1.98578 A29 1.98214 -0.00563 0.00000 0.00018 0.00009 1.98223 A30 1.90346 0.00118 0.00000 0.00385 0.00381 1.90727 A31 1.87504 -0.00050 0.00000 -0.00452 -0.00442 1.87062 A32 1.92013 0.00315 0.00000 0.00046 0.00056 1.92068 A33 1.90143 0.00387 0.00000 0.00321 0.00315 1.90458 A34 1.87843 -0.00204 0.00000 -0.00353 -0.00354 1.87490 A35 1.98491 -0.00534 0.00000 0.00007 -0.00030 1.98461 A36 1.91685 0.00355 0.00000 0.00395 0.00407 1.92093 A37 1.90629 0.00332 0.00000 -0.00083 -0.00074 1.90555 A38 1.90877 0.00075 0.00000 0.00099 0.00116 1.90993 A39 1.86793 -0.00022 0.00000 -0.00113 -0.00108 1.86685 A40 1.87547 -0.00202 0.00000 -0.00344 -0.00350 1.87197 A41 1.67493 -0.00126 0.00000 -0.00917 -0.00878 1.66614 A42 1.76406 -0.01141 0.00000 -0.03498 -0.03465 1.72940 A43 1.82039 0.00070 0.00000 -0.01511 -0.01515 1.80524 A44 2.02055 0.00779 0.00000 0.02521 0.02431 2.04486 A45 2.01206 -0.00297 0.00000 0.00104 0.00062 2.01269 A46 2.07977 0.00262 0.00000 0.01036 0.00951 2.08928 A47 2.03583 0.00385 0.00000 0.00938 0.00909 2.04492 A48 2.13522 -0.00283 0.00000 -0.01335 -0.01325 2.12198 A49 2.11074 -0.00113 0.00000 0.00332 0.00343 2.11417 D1 -0.06036 -0.00048 0.00000 -0.00883 -0.00898 -0.06934 D2 3.08753 -0.00084 0.00000 -0.01595 -0.01610 3.07143 D3 0.03326 0.00025 0.00000 0.00519 0.00530 0.03856 D4 -2.25481 -0.00703 0.00000 -0.06214 -0.06261 -2.31741 D5 2.08577 0.00258 0.00000 -0.01267 -0.01251 2.07326 D6 -3.11617 0.00069 0.00000 0.01402 0.01416 -3.10201 D7 0.87895 -0.00659 0.00000 -0.05330 -0.05374 0.82520 D8 -1.06366 0.00302 0.00000 -0.00384 -0.00365 -1.06731 D9 0.06420 0.00056 0.00000 0.00912 0.00925 0.07345 D10 -3.07533 0.00063 0.00000 0.01206 0.01228 -3.06305 D11 -0.04298 -0.00044 0.00000 -0.00594 -0.00603 -0.04902 D12 2.29401 0.00753 0.00000 0.06577 0.06651 2.36052 D13 -2.00298 -0.00356 0.00000 -0.00654 -0.00666 -2.00964 D14 3.09597 -0.00053 0.00000 -0.00971 -0.00992 3.08605 D15 -0.85023 0.00744 0.00000 0.06200 0.06263 -0.78760 D16 1.13598 -0.00365 0.00000 -0.01031 -0.01055 1.12543 D17 0.00592 0.00012 0.00000 0.00046 0.00045 0.00637 D18 2.27548 0.00958 0.00000 0.06636 0.06662 2.34210 D19 -2.06737 0.00702 0.00000 0.04255 0.04263 -2.02473 D20 -2.31806 -0.01000 0.00000 -0.07005 -0.07019 -2.38825 D21 -0.04850 -0.00054 0.00000 -0.00415 -0.00402 -0.05252 D22 1.89184 -0.00309 0.00000 -0.02795 -0.02801 1.86383 D23 2.11870 -0.00609 0.00000 -0.04108 -0.04129 2.07741 D24 -1.89492 0.00337 0.00000 0.02482 0.02488 -1.87004 D25 0.04542 0.00081 0.00000 0.00102 0.00090 0.04631 D26 0.89334 -0.00419 0.00000 -0.01134 -0.01175 0.88159 D27 2.94873 0.00106 0.00000 0.00467 0.00398 2.95271 D28 -1.16650 -0.00078 0.00000 -0.00546 -0.00580 -1.17230 D29 -1.11821 -0.00540 0.00000 -0.00545 -0.00551 -1.12371 D30 0.93718 -0.00015 0.00000 0.01056 0.01022 0.94741 D31 3.10513 -0.00199 0.00000 0.00043 0.00044 3.10558 D32 3.05915 -0.00631 0.00000 -0.02955 -0.02872 3.03043 D33 -1.16864 -0.00106 0.00000 -0.01353 -0.01300 -1.18164 D34 0.99931 -0.00290 0.00000 -0.02366 -0.02277 0.97654 D35 -3.07626 0.00060 0.00000 0.01216 0.01197 -3.06430 D36 -0.97391 0.00404 0.00000 0.01545 0.01579 -0.95812 D37 1.07576 0.00126 0.00000 0.01290 0.01279 1.08856 D38 -1.05010 0.00100 0.00000 -0.00328 -0.00338 -1.05348 D39 1.05225 0.00443 0.00000 0.00001 0.00045 1.05270 D40 3.10192 0.00166 0.00000 -0.00254 -0.00255 3.09937 D41 1.09040 0.00173 0.00000 0.01499 0.01443 1.10484 D42 -3.09043 0.00517 0.00000 0.01829 0.01826 -3.07217 D43 -1.04076 0.00240 0.00000 0.01574 0.01526 -1.02550 D44 1.20245 -0.00063 0.00000 0.00389 0.00374 1.20618 D45 -0.76966 0.00506 0.00000 0.04363 0.04406 -0.72560 D46 -3.13098 -0.00528 0.00000 -0.02499 -0.02549 3.12672 D47 -1.89030 0.00170 0.00000 0.02125 0.02122 -1.86908 D48 2.42077 0.00739 0.00000 0.06099 0.06155 2.48232 D49 0.05946 -0.00295 0.00000 -0.00763 -0.00800 0.05145 D50 0.02575 -0.00014 0.00000 -0.00057 -0.00049 0.02526 D51 -3.05955 0.00213 0.00000 0.01235 0.01233 -3.04722 D52 3.11757 -0.00245 0.00000 -0.01770 -0.01757 3.10000 D53 0.03227 -0.00019 0.00000 -0.00479 -0.00475 0.02752 D54 -1.26698 0.00320 0.00000 0.00980 0.00984 -1.25714 D55 0.88115 0.00425 0.00000 0.01339 0.01348 0.89462 D56 2.91231 0.00218 0.00000 0.00879 0.00889 2.92120 D57 0.74165 -0.00835 0.00000 -0.04556 -0.04585 0.69581 D58 2.88979 -0.00730 0.00000 -0.04197 -0.04221 2.84757 D59 -1.36224 -0.00937 0.00000 -0.04657 -0.04680 -1.40904 D60 3.12683 0.00398 0.00000 0.02637 0.02632 -3.13004 D61 -1.00823 0.00503 0.00000 0.02995 0.02995 -0.97828 D62 1.02293 0.00297 0.00000 0.02536 0.02536 1.04830 D63 -0.02134 0.00019 0.00000 0.00377 0.00364 -0.01771 D64 2.12405 0.00003 0.00000 0.00810 0.00804 2.13208 D65 -2.10647 0.00160 0.00000 0.00574 0.00573 -2.10074 D66 -2.16030 0.00028 0.00000 -0.00171 -0.00181 -2.16211 D67 -0.01491 0.00013 0.00000 0.00262 0.00259 -0.01232 D68 2.03776 0.00170 0.00000 0.00026 0.00028 2.03804 D69 2.06760 -0.00136 0.00000 0.00040 0.00029 2.06789 D70 -2.07019 -0.00152 0.00000 0.00473 0.00469 -2.06550 D71 -0.01753 0.00005 0.00000 0.00237 0.00238 -0.01515 D72 1.12815 -0.00286 0.00000 0.00571 0.00567 1.13382 D73 -0.71073 0.00890 0.00000 0.04423 0.04434 -0.66638 D74 3.02893 -0.00354 0.00000 -0.01613 -0.01605 3.01288 D75 -1.02167 -0.00426 0.00000 -0.00023 -0.00030 -1.02197 D76 -2.86054 0.00750 0.00000 0.03829 0.03837 -2.82217 D77 0.87911 -0.00495 0.00000 -0.02207 -0.02202 0.85709 D78 -3.04824 -0.00214 0.00000 0.00393 0.00380 -3.04444 D79 1.39607 0.00961 0.00000 0.04245 0.04248 1.43855 D80 -1.14746 -0.00283 0.00000 -0.01791 -0.01792 -1.16538 D81 -1.05388 -0.00020 0.00000 -0.02228 -0.02210 -1.07598 D82 2.03226 -0.00249 0.00000 -0.03558 -0.03543 1.99683 D83 0.73062 -0.00540 0.00000 -0.04391 -0.04421 0.68642 D84 -2.46642 -0.00769 0.00000 -0.05722 -0.05754 -2.52396 D85 -3.03340 0.00564 0.00000 0.01587 0.01609 -3.01731 D86 0.05275 0.00335 0.00000 0.00256 0.00275 0.05550 Item Value Threshold Converged? Maximum Force 0.051178 0.000450 NO RMS Force 0.006915 0.000300 NO Maximum Displacement 0.166307 0.001800 NO RMS Displacement 0.040870 0.001200 NO Predicted change in Energy=-1.582149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823664 -1.198227 -0.311822 2 8 0 -2.613812 -0.097761 0.053461 3 6 0 -1.931448 1.078890 -0.330783 4 6 0 -0.695246 0.705769 -1.061312 5 6 0 -0.615632 -0.710675 -1.050454 6 1 0 -0.461885 1.252315 -1.982903 7 1 0 -0.368250 -1.233320 -1.987375 8 8 0 -2.459180 2.127690 -0.000201 9 8 0 -2.234512 -2.298292 0.017986 10 6 0 2.187056 -0.700557 -0.655468 11 6 0 1.126547 -1.288062 0.055824 12 6 0 0.840681 -0.701853 1.404497 13 6 0 0.949561 0.774820 1.443719 14 6 0 1.344942 1.381599 0.140583 15 6 0 2.287751 0.693574 -0.621816 16 1 0 2.866702 -1.312928 -1.262899 17 1 0 1.034896 -2.389588 0.019904 18 1 0 -0.175209 -1.018997 1.735784 19 1 0 -0.014286 1.220437 1.783052 20 1 0 1.310961 2.482938 0.103696 21 1 0 3.034378 1.230913 -1.221694 22 1 0 1.577503 -1.141941 2.118152 23 1 0 1.729657 1.065690 2.188747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403137 0.000000 3 C 2.279746 1.413425 0.000000 4 C 2.336721 2.359931 1.483607 0.000000 5 C 1.497540 2.363687 2.334918 1.418721 0.000000 6 H 3.263757 3.255806 2.217926 1.096585 2.178630 7 H 2.219672 3.239916 3.245644 2.173612 1.100990 8 O 3.400399 2.231461 1.219740 2.501855 3.543729 9 O 1.219718 2.233263 3.408643 3.543813 2.506564 10 C 4.056062 4.890223 4.498214 3.232666 2.830403 11 C 2.974387 3.925189 3.886291 2.922719 2.142992 12 C 3.207939 3.758158 3.723834 3.228109 2.854419 13 C 3.829571 3.923245 3.397283 2.997556 3.298094 14 C 4.110990 4.227036 3.323936 2.462451 3.104839 15 C 4.536379 5.010741 4.246741 3.015224 3.253502 16 H 4.787195 5.765889 5.441680 4.099177 3.540409 17 H 3.114602 4.308906 4.577392 3.707244 2.586244 18 H 2.634809 3.102527 3.428732 3.327011 2.837632 19 H 3.675906 3.389199 2.857244 2.969679 3.481317 20 H 4.852783 4.697486 3.559963 2.922403 3.904226 21 H 5.507192 5.940829 5.047402 3.769827 4.137833 22 H 4.180416 4.787524 4.821007 4.323010 3.877614 23 H 4.899414 4.977830 4.444310 4.070943 4.375874 6 7 8 9 10 6 H 0.000000 7 H 2.487402 0.000000 8 O 2.947300 4.429135 0.000000 9 O 4.444387 2.939145 4.431717 0.000000 10 C 3.548617 2.930427 5.478674 4.749374 0.000000 11 C 3.623953 2.532209 4.952569 3.509802 1.405623 12 C 4.121884 3.639886 4.568213 3.732002 2.460932 13 C 3.736565 4.188277 3.941406 4.649199 2.848634 14 C 2.791152 3.781671 3.879152 5.135087 2.382903 15 C 3.118532 3.554154 4.997644 5.459987 1.398168 16 H 4.263610 3.316039 6.465081 5.351074 1.098130 17 H 4.417584 2.708310 5.710934 3.270683 2.153236 18 H 4.366884 3.734316 4.258146 2.971221 3.376357 19 H 3.792595 4.512465 3.159210 4.519548 3.805588 20 H 3.001884 4.582892 3.788266 5.952972 3.387995 21 H 3.578233 4.270432 5.698723 6.461679 2.183837 22 H 5.168192 4.544190 5.610055 4.503254 2.873906 23 H 4.715967 5.208326 4.844140 5.634111 3.379113 11 12 13 14 15 11 C 0.000000 12 C 1.498092 0.000000 13 C 2.492600 1.481200 0.000000 14 C 2.679919 2.488479 1.490863 0.000000 15 C 2.394675 2.854325 2.462476 1.394101 0.000000 16 H 2.183527 3.404876 3.919171 3.397939 2.184542 17 H 1.105916 2.191636 3.471024 3.785834 3.389297 18 H 2.142249 1.114613 2.137332 3.258587 3.815409 19 H 3.252289 2.137632 1.114775 2.138031 3.370511 20 H 3.775809 3.472195 2.200895 1.102480 2.163864 21 H 3.408387 3.929983 3.414514 2.175476 1.098198 22 H 2.116106 1.116194 2.126768 3.214517 3.373572 23 H 3.233148 2.128270 1.117238 2.107791 2.889499 16 17 18 19 20 16 H 0.000000 17 H 2.481994 0.000000 18 H 4.281556 2.507412 0.000000 19 H 4.898556 4.152319 2.245706 0.000000 20 H 4.323946 4.881059 4.139560 2.484033 0.000000 21 H 2.549694 4.318277 4.910215 4.280532 2.508862 22 H 3.622537 2.500737 1.798144 2.868260 4.155577 23 H 4.343335 4.138299 2.860002 1.797184 2.555648 21 22 23 21 H 0.000000 22 H 4.348274 0.000000 23 H 3.655229 2.213994 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 -1.607661 -1.119120 -0.153924 2 8 0 -2.329291 0.018613 0.238003 3 6 0 -1.625452 1.159890 -0.209066 4 6 0 -0.452418 0.724559 -1.006291 5 6 0 -0.428875 -0.693592 -0.973689 6 1 0 -0.254581 1.245981 -1.950472 7 1 0 -0.260665 -1.241145 -1.913939 8 8 0 -2.089569 2.234686 0.133241 9 8 0 -2.041008 -2.195899 0.220867 10 6 0 2.390974 -0.791900 -0.750154 11 6 0 1.353642 -1.323773 0.035232 12 6 0 1.174924 -0.704427 1.387544 13 6 0 1.344852 0.766986 1.392326 14 6 0 1.683199 1.335722 0.056387 15 6 0 2.549102 0.597297 -0.748883 16 1 0 3.006976 -1.441432 -1.386187 17 1 0 1.216070 -2.421057 0.025650 18 1 0 0.169498 -0.974228 1.785903 19 1 0 0.422263 1.257203 1.781221 20 1 0 1.690990 2.436780 0.000953 21 1 0 3.278251 1.093733 -1.403048 22 1 0 1.936112 -1.162645 2.063204 23 1 0 2.180296 1.037754 2.082933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523876 0.7471253 0.5914081 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2619899077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.204433802331E-01 A.U. after 14 cycles Convg = 0.8156D-08 -V/T = 0.9999 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 0.008633331 -0.001443421 0.008164157 2 8 0.000814189 0.000184373 0.002070865 3 6 0.009012208 0.002899498 0.009137494 4 6 0.002720517 -0.013033652 -0.008518877 5 6 0.000036325 0.011554844 -0.009042924 6 1 0.011467465 0.008378789 0.009672413 7 1 0.010313484 -0.006455372 0.008041087 8 8 -0.001195587 0.000242619 -0.001281877 9 8 -0.001111963 -0.000337550 -0.001092654 10 6 -0.010327209 -0.001106207 -0.000558344 11 6 0.012303620 -0.009066227 0.003762151 12 6 -0.010547616 -0.023764949 -0.009687642 13 6 -0.008629697 0.026001527 -0.008982134 14 6 0.010287203 0.002261506 0.002166406 15 6 -0.011281358 0.003010509 -0.001191285 16 1 -0.002356549 0.000963753 -0.003932750 17 1 -0.006945546 0.001714509 -0.004349592 18 1 -0.006062849 -0.003590966 0.002588738 19 1 -0.005549123 0.004134692 0.002748209 20 1 -0.006856099 -0.001430475 -0.004718260 21 1 -0.002577165 -0.000420414 -0.003946019 22 1 0.003568956 -0.005309012 0.004374908 23 1 0.004283465 0.004611625 0.004575932 ------------------------------------------------------------------- Cartesian Forces: Max 0.026001527 RMS 0.007545730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032923859 RMS 0.004971414 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.06697 0.00109 0.00136 0.00279 0.00751 Eigenvalues --- 0.00912 0.01117 0.01492 0.01672 0.02042 Eigenvalues --- 0.02185 0.02336 0.02856 0.02899 0.02969 Eigenvalues --- 0.03112 0.03213 0.03247 0.03748 0.03818 Eigenvalues --- 0.03942 0.03948 0.04124 0.04376 0.04863 Eigenvalues --- 0.05002 0.06142 0.07441 0.08610 0.08681 Eigenvalues --- 0.09910 0.10023 0.10187 0.11239 0.11834 Eigenvalues --- 0.14277 0.15709 0.15857 0.17996 0.19454 Eigenvalues --- 0.28568 0.29029 0.29775 0.29945 0.31888 Eigenvalues --- 0.32847 0.33080 0.33306 0.35094 0.37047 Eigenvalues --- 0.37529 0.38080 0.40410 0.40700 0.41213 Eigenvalues --- 0.42350 0.45045 0.47519 0.56587 0.64353 Eigenvalues --- 0.84740 1.18816 1.195811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D48 D83 1 0.67405 0.57008 -0.10950 0.09889 -0.09835 R7 D20 D73 D57 D45 1 -0.09755 -0.09721 0.09625 -0.08638 0.08630 RFO step: Lambda0=1.677214396D-03 Lambda=-3.35312641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.03952202 RMS(Int)= 0.00061442 Iteration 2 RMS(Cart)= 0.00066849 RMS(Int)= 0.00036563 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00036563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65154 0.00100 0.00000 0.00330 0.00313 2.65468 R2 2.82994 -0.00221 0.00000 -0.00294 -0.00278 2.82716 R3 2.30493 0.00038 0.00000 -0.00026 -0.00026 2.30467 R4 2.67099 0.00096 0.00000 -0.00005 -0.00034 2.67065 R5 2.80361 -0.00195 0.00000 0.00059 0.00059 2.80420 R6 2.30497 0.00038 0.00000 -0.00022 -0.00022 2.30476 R7 2.68100 -0.00459 0.00000 -0.01964 -0.01944 2.66155 R8 2.07225 -0.00151 0.00000 -0.00397 -0.00397 2.06827 R9 4.65336 -0.02338 0.00000 -0.08814 -0.08826 4.56510 R10 2.08057 -0.00146 0.00000 -0.00452 -0.00452 2.07605 R11 4.04967 -0.01918 0.00000 0.03095 0.03102 4.08068 R12 2.65624 -0.00437 0.00000 -0.01732 -0.01715 2.63909 R13 2.64215 0.00725 0.00000 0.01128 0.01126 2.65342 R14 2.07516 0.00018 0.00000 0.00061 0.00061 2.07577 R15 2.83098 0.00026 0.00000 -0.00485 -0.00467 2.82631 R16 2.08988 -0.00099 0.00000 -0.00214 -0.00214 2.08774 R17 2.79906 0.03292 0.00000 0.02901 0.02912 2.82819 R18 2.10631 0.00732 0.00000 0.00720 0.00720 2.11351 R19 2.10930 0.00725 0.00000 0.00709 0.00709 2.11639 R20 2.81732 0.00042 0.00000 -0.00259 -0.00269 2.81463 R21 2.10662 0.00729 0.00000 0.00684 0.00684 2.11346 R22 2.11127 0.00724 0.00000 0.00685 0.00685 2.11813 R23 2.63447 -0.00420 0.00000 -0.01335 -0.01353 2.62094 R24 2.08339 -0.00106 0.00000 -0.00108 -0.00108 2.08231 R25 2.07529 0.00020 0.00000 0.00080 0.00080 2.07609 A1 1.90427 -0.00131 0.00000 -0.00312 -0.00279 1.90148 A2 2.03451 0.00033 0.00000 -0.00053 -0.00071 2.03380 A3 2.34440 0.00098 0.00000 0.00364 0.00346 2.34786 A4 1.88627 -0.00028 0.00000 -0.00204 -0.00219 1.88409 A5 1.90367 -0.00103 0.00000 -0.00266 -0.00258 1.90109 A6 2.01890 0.00026 0.00000 0.00171 0.00166 2.02056 A7 2.36060 0.00078 0.00000 0.00094 0.00090 2.36150 A8 1.86929 0.00098 0.00000 0.00276 0.00289 1.87218 A9 2.05533 0.00362 0.00000 0.02193 0.01949 2.07482 A10 1.96167 -0.00694 0.00000 -0.04794 -0.04806 1.91361 A11 2.08529 0.00169 0.00000 0.03023 0.02983 2.11512 A12 1.79649 0.00428 0.00000 0.02226 0.02224 1.81873 A13 1.66804 -0.00545 0.00000 -0.04378 -0.04368 1.62437 A14 1.85829 0.00159 0.00000 0.00456 0.00413 1.86242 A15 2.03357 0.00336 0.00000 0.02198 0.02050 2.05407 A16 1.88963 -0.00705 0.00000 -0.03599 -0.03598 1.85366 A17 2.07150 0.00152 0.00000 0.03007 0.02944 2.10094 A18 1.89502 0.00306 0.00000 -0.00589 -0.00603 1.88898 A19 1.69989 -0.00406 0.00000 -0.02784 -0.02738 1.67252 A20 2.04757 0.00201 0.00000 0.00491 0.00498 2.05255 A21 2.11039 -0.00033 0.00000 0.00360 0.00349 2.11388 A22 2.12325 -0.00179 0.00000 -0.00952 -0.00962 2.11363 A23 1.81267 -0.00916 0.00000 -0.04745 -0.04697 1.76570 A24 1.77642 -0.00188 0.00000 -0.02149 -0.02115 1.75527 A25 1.75607 0.00070 0.00000 -0.00429 -0.00413 1.75194 A26 2.02192 0.00615 0.00000 0.02612 0.02487 2.04680 A27 2.05149 0.00244 0.00000 0.01767 0.01659 2.06809 A28 1.98578 -0.00148 0.00000 0.00653 0.00575 1.99153 A29 1.98223 -0.00380 0.00000 0.00051 0.00050 1.98273 A30 1.90727 0.00093 0.00000 0.00362 0.00355 1.91081 A31 1.87062 -0.00017 0.00000 -0.00247 -0.00239 1.86823 A32 1.92068 0.00201 0.00000 -0.00077 -0.00069 1.91999 A33 1.90458 0.00251 0.00000 0.00203 0.00195 1.90653 A34 1.87490 -0.00145 0.00000 -0.00320 -0.00320 1.87170 A35 1.98461 -0.00346 0.00000 0.00042 0.00010 1.98471 A36 1.92093 0.00223 0.00000 0.00223 0.00233 1.92325 A37 1.90555 0.00209 0.00000 -0.00154 -0.00146 1.90409 A38 1.90993 0.00059 0.00000 0.00062 0.00079 1.91072 A39 1.86685 -0.00006 0.00000 0.00043 0.00045 1.86729 A40 1.87197 -0.00137 0.00000 -0.00243 -0.00247 1.86950 A41 1.66614 -0.00088 0.00000 -0.00508 -0.00477 1.66137 A42 1.72940 -0.00830 0.00000 -0.02994 -0.02971 1.69969 A43 1.80524 -0.00010 0.00000 -0.01981 -0.01985 1.78539 A44 2.04486 0.00551 0.00000 0.02099 0.02024 2.06509 A45 2.01269 -0.00198 0.00000 0.00137 0.00104 2.01372 A46 2.08928 0.00170 0.00000 0.00824 0.00745 2.09673 A47 2.04492 0.00270 0.00000 0.00835 0.00809 2.05301 A48 2.12198 -0.00209 0.00000 -0.01065 -0.01056 2.11142 A49 2.11417 -0.00071 0.00000 0.00155 0.00165 2.11582 D1 -0.06934 -0.00053 0.00000 -0.00577 -0.00589 -0.07523 D2 3.07143 -0.00101 0.00000 -0.01358 -0.01367 3.05776 D3 0.03856 0.00028 0.00000 0.00302 0.00311 0.04167 D4 -2.31741 -0.00659 0.00000 -0.06515 -0.06547 -2.38288 D5 2.07326 0.00117 0.00000 -0.01932 -0.01917 2.05409 D6 -3.10201 0.00089 0.00000 0.01280 0.01289 -3.08912 D7 0.82520 -0.00598 0.00000 -0.05538 -0.05570 0.76951 D8 -1.06731 0.00177 0.00000 -0.00955 -0.00940 -1.07671 D9 0.07345 0.00059 0.00000 0.00633 0.00642 0.07987 D10 -3.06305 0.00075 0.00000 0.00934 0.00951 -3.05353 D11 -0.04902 -0.00045 0.00000 -0.00460 -0.00467 -0.05369 D12 2.36052 0.00704 0.00000 0.06801 0.06862 2.42914 D13 -2.00964 -0.00263 0.00000 -0.00865 -0.00875 -2.01839 D14 3.08605 -0.00065 0.00000 -0.00846 -0.00863 3.07742 D15 -0.78760 0.00684 0.00000 0.06415 0.06466 -0.72294 D16 1.12543 -0.00283 0.00000 -0.01251 -0.01271 1.11271 D17 0.00637 0.00011 0.00000 0.00092 0.00091 0.00728 D18 2.34210 0.00813 0.00000 0.06620 0.06652 2.40861 D19 -2.02473 0.00598 0.00000 0.04344 0.04349 -1.98124 D20 -2.38825 -0.00850 0.00000 -0.06876 -0.06891 -2.45716 D21 -0.05252 -0.00047 0.00000 -0.00348 -0.00331 -0.05583 D22 1.86383 -0.00262 0.00000 -0.02624 -0.02633 1.83750 D23 2.07741 -0.00529 0.00000 -0.04152 -0.04175 2.03567 D24 -1.87004 0.00274 0.00000 0.02376 0.02386 -1.84618 D25 0.04631 0.00059 0.00000 0.00099 0.00084 0.04715 D26 0.88159 -0.00317 0.00000 -0.01031 -0.01075 0.87084 D27 2.95271 0.00068 0.00000 0.00427 0.00345 2.95616 D28 -1.17230 -0.00077 0.00000 -0.00551 -0.00593 -1.17823 D29 -1.12371 -0.00363 0.00000 -0.00471 -0.00469 -1.12841 D30 0.94741 0.00022 0.00000 0.00987 0.00951 0.95691 D31 3.10558 -0.00124 0.00000 0.00009 0.00013 3.10571 D32 3.03043 -0.00471 0.00000 -0.02793 -0.02704 3.00339 D33 -1.18164 -0.00086 0.00000 -0.01336 -0.01284 -1.19447 D34 0.97654 -0.00232 0.00000 -0.02313 -0.02222 0.95432 D35 -3.06430 0.00076 0.00000 0.01421 0.01388 -3.05041 D36 -0.95812 0.00320 0.00000 0.01570 0.01598 -0.94214 D37 1.08856 0.00124 0.00000 0.01442 0.01424 1.10279 D38 -1.05348 0.00051 0.00000 -0.00246 -0.00262 -1.05611 D39 1.05270 0.00295 0.00000 -0.00098 -0.00053 1.05216 D40 3.09937 0.00100 0.00000 -0.00226 -0.00227 3.09710 D41 1.10484 0.00139 0.00000 0.01537 0.01486 1.11969 D42 -3.07217 0.00383 0.00000 0.01685 0.01695 -3.05522 D43 -1.02550 0.00188 0.00000 0.01557 0.01521 -1.01029 D44 1.20618 -0.00039 0.00000 0.00005 -0.00007 1.20611 D45 -0.72560 0.00471 0.00000 0.04311 0.04348 -0.68212 D46 3.12672 -0.00435 0.00000 -0.02778 -0.02820 3.09851 D47 -1.86908 0.00157 0.00000 0.01749 0.01748 -1.85160 D48 2.48232 0.00667 0.00000 0.06055 0.06104 2.54336 D49 0.05145 -0.00239 0.00000 -0.01033 -0.01065 0.04081 D50 0.02526 -0.00010 0.00000 -0.00138 -0.00128 0.02398 D51 -3.04722 0.00164 0.00000 0.01092 0.01094 -3.03628 D52 3.10000 -0.00202 0.00000 -0.01843 -0.01830 3.08170 D53 0.02752 -0.00027 0.00000 -0.00613 -0.00609 0.02144 D54 -1.25714 0.00269 0.00000 0.01400 0.01401 -1.24313 D55 0.89462 0.00333 0.00000 0.01608 0.01614 0.91076 D56 2.92120 0.00201 0.00000 0.01284 0.01290 2.93410 D57 0.69581 -0.00675 0.00000 -0.04442 -0.04468 0.65113 D58 2.84757 -0.00612 0.00000 -0.04235 -0.04255 2.80502 D59 -1.40904 -0.00743 0.00000 -0.04559 -0.04579 -1.45483 D60 -3.13004 0.00340 0.00000 0.02793 0.02787 -3.10217 D61 -0.97828 0.00404 0.00000 0.03000 0.03000 -0.94828 D62 1.04830 0.00272 0.00000 0.02676 0.02676 1.07506 D63 -0.01771 0.00019 0.00000 0.00401 0.00386 -0.01385 D64 2.13208 0.00016 0.00000 0.00683 0.00675 2.13884 D65 -2.10074 0.00103 0.00000 0.00427 0.00424 -2.09650 D66 -2.16211 0.00017 0.00000 -0.00050 -0.00061 -2.16272 D67 -0.01232 0.00014 0.00000 0.00232 0.00229 -0.01003 D68 2.03804 0.00101 0.00000 -0.00024 -0.00022 2.03782 D69 2.06789 -0.00074 0.00000 0.00263 0.00252 2.07041 D70 -2.06550 -0.00077 0.00000 0.00545 0.00541 -2.06009 D71 -0.01515 0.00011 0.00000 0.00289 0.00290 -0.01225 D72 1.13382 -0.00182 0.00000 0.00876 0.00875 1.14257 D73 -0.66638 0.00696 0.00000 0.04125 0.04132 -0.62506 D74 3.01288 -0.00290 0.00000 -0.01605 -0.01598 2.99690 D75 -1.02197 -0.00271 0.00000 0.00508 0.00503 -1.01694 D76 -2.82217 0.00608 0.00000 0.03757 0.03761 -2.78456 D77 0.85709 -0.00378 0.00000 -0.01973 -0.01970 0.83739 D78 -3.04444 -0.00137 0.00000 0.00739 0.00730 -3.03714 D79 1.43855 0.00742 0.00000 0.03987 0.03987 1.47842 D80 -1.16538 -0.00244 0.00000 -0.01742 -0.01744 -1.18281 D81 -1.07598 -0.00078 0.00000 -0.02467 -0.02455 -1.10052 D82 1.99683 -0.00257 0.00000 -0.03742 -0.03731 1.95952 D83 0.68642 -0.00494 0.00000 -0.04160 -0.04180 0.64462 D84 -2.52396 -0.00673 0.00000 -0.05435 -0.05456 -2.57853 D85 -3.01731 0.00428 0.00000 0.01638 0.01654 -3.00077 D86 0.05550 0.00248 0.00000 0.00363 0.00378 0.05928 Item Value Threshold Converged? Maximum Force 0.032924 0.000450 NO RMS Force 0.004971 0.000300 NO Maximum Displacement 0.177529 0.001800 NO RMS Displacement 0.039758 0.001200 NO Predicted change in Energy=-1.186658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784252 -1.191316 -0.300585 2 8 0 -2.554643 -0.083716 0.090782 3 6 0 -1.865857 1.086352 -0.301368 4 6 0 -0.656676 0.698509 -1.069139 5 6 0 -0.594542 -0.708553 -1.068542 6 1 0 -0.386628 1.277379 -1.957887 7 1 0 -0.321962 -1.252957 -1.983006 8 8 0 -2.365236 2.140320 0.055366 9 8 0 -2.192605 -2.287788 0.043471 10 6 0 2.165593 -0.706186 -0.664676 11 6 0 1.140583 -1.307666 0.068751 12 6 0 0.812859 -0.714604 1.402076 13 6 0 0.905288 0.778838 1.432659 14 6 0 1.323301 1.379853 0.135555 15 6 0 2.247789 0.695303 -0.639245 16 1 0 2.832635 -1.302232 -1.302153 17 1 0 1.036842 -2.406735 0.025961 18 1 0 -0.210270 -1.041143 1.714237 19 1 0 -0.072285 1.219733 1.750095 20 1 0 1.263285 2.478878 0.083157 21 1 0 2.968600 1.231006 -1.272036 22 1 0 1.537886 -1.144343 2.139601 23 1 0 1.667805 1.083501 2.195604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404794 0.000000 3 C 2.279130 1.413248 0.000000 4 C 2.330995 2.357874 1.483918 0.000000 5 C 1.496071 2.361451 2.329481 1.408433 0.000000 6 H 3.285492 3.278706 2.229050 1.094482 2.185885 7 H 2.229939 3.263829 3.268621 2.180689 1.098599 8 O 3.400594 2.232368 1.219626 2.502500 3.537599 9 O 1.219581 2.234109 3.407419 3.537647 2.506863 10 C 3.996147 4.820665 4.426937 3.178359 2.789527 11 C 2.950357 3.892716 3.860958 2.923983 2.159405 12 C 3.141862 3.668458 3.649751 3.203643 2.843372 13 C 3.757561 3.809955 3.283392 2.950454 3.273810 14 C 4.056847 4.145176 3.232301 2.415746 3.080489 15 C 4.464457 4.919671 4.145981 2.936109 3.199055 16 H 4.725578 5.696298 5.364954 4.028964 3.486053 17 H 3.089084 4.277777 4.553511 3.702673 2.596761 18 H 2.561148 3.008049 3.365987 3.312530 2.828806 19 H 3.598510 3.257975 2.728222 2.925965 3.454816 20 H 4.785923 4.598208 3.446522 2.860726 3.864925 21 H 5.422265 5.838834 4.933061 3.669789 4.061931 22 H 4.122294 4.698019 4.745503 4.302118 3.876769 23 H 4.829332 4.860220 4.326852 4.026162 4.357100 6 7 8 9 10 6 H 0.000000 7 H 2.531287 0.000000 8 O 2.951736 4.454689 0.000000 9 O 4.469609 2.945638 4.431487 0.000000 10 C 3.481488 2.867906 5.399025 4.690078 0.000000 11 C 3.622444 2.520266 4.917271 3.474395 1.396545 12 C 4.086089 3.610599 4.479342 3.654249 2.470106 13 C 3.662431 4.159460 3.800908 4.575039 2.862251 14 C 2.704970 3.758574 3.766968 5.081502 2.387757 15 C 3.002963 3.493571 4.883703 5.392776 1.404128 16 H 4.177085 3.227611 6.380587 5.294815 1.098450 17 H 4.419798 2.685796 5.678970 3.231684 2.154745 18 H 4.346395 3.704989 4.185384 2.876671 3.378780 19 H 3.721730 4.484705 2.996200 4.439710 3.814234 20 H 2.886464 4.550674 3.644387 5.887772 3.393825 21 H 3.424923 4.183701 5.571235 6.383613 2.183213 22 H 5.133995 4.524016 5.510662 4.429198 2.906883 23 H 4.637863 5.184495 4.686460 5.558780 3.410567 11 12 13 14 15 11 C 0.000000 12 C 1.495621 0.000000 13 C 2.503819 1.496612 0.000000 14 C 2.694551 2.500275 1.489440 0.000000 15 C 2.395631 2.865982 2.470238 1.386940 0.000000 16 H 2.177715 3.426026 3.940142 3.396862 2.184408 17 H 1.104783 2.192525 3.484821 3.798989 3.395811 18 H 2.145569 1.118422 2.153158 3.271895 3.820495 19 H 3.268901 2.155518 1.118393 2.140102 3.371456 20 H 3.788559 3.484359 2.199876 1.101910 2.161539 21 H 3.403559 3.947593 3.431776 2.170363 1.098622 22 H 2.114934 1.119947 2.144428 3.230141 3.407381 23 H 3.243323 2.143315 1.120864 2.109575 2.919494 16 17 18 19 20 16 H 0.000000 17 H 2.491724 0.000000 18 H 4.292557 2.504077 0.000000 19 H 4.910711 4.165821 2.265367 0.000000 20 H 4.321891 4.891192 4.149981 2.479491 0.000000 21 H 2.537064 4.318524 4.917897 4.287235 2.510345 22 H 3.680622 2.512400 1.802119 2.886731 4.175176 23 H 4.391224 4.157789 2.876281 1.801375 2.563815 21 22 23 21 H 0.000000 22 H 4.396418 0.000000 23 H 3.706528 2.232331 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 -1.580055 -1.116682 -0.172815 2 8 0 -2.287783 0.029207 0.226569 3 6 0 -1.571750 1.161893 -0.222417 4 6 0 -0.414585 0.709285 -1.033666 5 6 0 -0.408009 -0.698809 -1.003427 6 1 0 -0.162200 1.257766 -1.946552 7 1 0 -0.198542 -1.273079 -1.916256 8 8 0 -2.012625 2.242518 0.131654 9 8 0 -2.015421 -2.188202 0.214069 10 6 0 2.365452 -0.799413 -0.721909 11 6 0 1.351576 -1.343269 0.069681 12 6 0 1.107833 -0.709269 1.402166 13 6 0 1.260353 0.779530 1.394261 14 6 0 1.642930 1.335482 0.066487 15 6 0 2.503900 0.597833 -0.732392 16 1 0 2.979106 -1.435331 -1.374311 17 1 0 1.202762 -2.437908 0.056818 18 1 0 0.087713 -0.987492 1.766602 19 1 0 0.316202 1.266212 1.744292 20 1 0 1.623993 2.434675 -0.008493 21 1 0 3.216058 1.090411 -1.408534 22 1 0 1.847814 -1.152199 2.116675 23 1 0 2.067855 1.069260 2.115602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2446075 0.7749201 0.6088153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4124141442 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.322569944495E-01 A.U. after 14 cycles Convg = 0.7572D-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 0.007039026 -0.001267192 0.007310438 2 8 0.001093598 0.000162817 0.002178467 3 6 0.007040111 0.002276282 0.008260634 4 6 0.000361033 -0.008274236 -0.008924918 5 6 -0.004329457 0.008274778 -0.010706483 6 1 0.009880995 0.006990443 0.008467544 7 1 0.009088003 -0.005756909 0.007230609 8 8 -0.001083676 0.000277570 -0.001327388 9 8 -0.001194298 -0.000317847 -0.001346036 10 6 -0.007719365 0.000095061 0.000092630 11 6 0.013801827 -0.007830456 0.006097779 12 6 -0.008165328 -0.013383096 -0.007014026 13 6 -0.007250103 0.014968385 -0.006397469 14 6 0.008251128 0.002042558 0.002651462 15 6 -0.007973476 0.001138279 -0.001085943 16 1 -0.002314311 0.000835212 -0.003382036 17 1 -0.005873370 0.001300946 -0.003903227 18 1 -0.003512120 -0.002176356 0.001675553 19 1 -0.003529579 0.002161890 0.001651713 20 1 -0.005258840 -0.001029894 -0.003775168 21 1 -0.002491009 -0.000442100 -0.003438186 22 1 0.001891979 -0.003099800 0.002845240 23 1 0.002247235 0.003053664 0.002838811 ------------------------------------------------------------------- Cartesian Forces: Max 0.014968385 RMS 0.005768756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019712881 RMS 0.003486271 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06759 0.00109 0.00135 0.00512 0.00761 Eigenvalues --- 0.00916 0.01123 0.01490 0.01672 0.02055 Eigenvalues --- 0.02187 0.02329 0.02835 0.02882 0.02956 Eigenvalues --- 0.03101 0.03190 0.03231 0.03748 0.03771 Eigenvalues --- 0.03930 0.03932 0.04110 0.04343 0.04822 Eigenvalues --- 0.04928 0.06075 0.07433 0.08551 0.08679 Eigenvalues --- 0.09907 0.10014 0.10165 0.11180 0.11823 Eigenvalues --- 0.14252 0.15641 0.15846 0.17941 0.19451 Eigenvalues --- 0.28536 0.29034 0.29773 0.29921 0.31830 Eigenvalues --- 0.32852 0.33085 0.33304 0.35080 0.37044 Eigenvalues --- 0.37503 0.38080 0.40410 0.40700 0.41202 Eigenvalues --- 0.42354 0.45043 0.47505 0.56601 0.64265 Eigenvalues --- 0.84738 1.18815 1.195781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D48 D20 1 0.66637 0.56889 -0.11293 0.10297 -0.10203 D83 D73 R7 D45 D57 1 -0.10165 0.09919 -0.09728 0.09014 -0.08969 RFO step: Lambda0=4.147354239D-04 Lambda=-2.40417762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.04030468 RMS(Int)= 0.00057917 Iteration 2 RMS(Cart)= 0.00062093 RMS(Int)= 0.00032615 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00032615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65468 0.00095 0.00000 0.00326 0.00311 2.65779 R2 2.82716 -0.00126 0.00000 -0.00353 -0.00334 2.82383 R3 2.30467 0.00031 0.00000 -0.00013 -0.00013 2.30455 R4 2.67065 0.00084 0.00000 -0.00169 -0.00198 2.66867 R5 2.80420 -0.00081 0.00000 0.00258 0.00255 2.80675 R6 2.30476 0.00030 0.00000 -0.00012 -0.00012 2.30464 R7 2.66155 -0.00207 0.00000 -0.00792 -0.00769 2.65387 R8 2.06827 -0.00074 0.00000 -0.00272 -0.00272 2.06556 R9 4.56510 -0.01744 0.00000 -0.12315 -0.12324 4.44186 R10 2.07605 -0.00091 0.00000 -0.00457 -0.00457 2.07148 R11 4.08068 -0.01154 0.00000 0.03523 0.03529 4.11598 R12 2.63909 -0.00331 0.00000 -0.01377 -0.01358 2.62551 R13 2.65342 0.00445 0.00000 0.00617 0.00612 2.65954 R14 2.07577 0.00010 0.00000 0.00052 0.00052 2.07629 R15 2.82631 0.00035 0.00000 -0.00364 -0.00347 2.82284 R16 2.08774 -0.00059 0.00000 -0.00204 -0.00204 2.08570 R17 2.82819 0.01971 0.00000 0.02017 0.02026 2.84845 R18 2.11351 0.00432 0.00000 0.00453 0.00453 2.11804 R19 2.11639 0.00429 0.00000 0.00441 0.00441 2.12080 R20 2.81463 0.00057 0.00000 -0.00098 -0.00107 2.81356 R21 2.11346 0.00441 0.00000 0.00457 0.00457 2.11802 R22 2.11813 0.00429 0.00000 0.00395 0.00395 2.12208 R23 2.62094 -0.00261 0.00000 -0.00612 -0.00636 2.61458 R24 2.08231 -0.00056 0.00000 -0.00048 -0.00048 2.08183 R25 2.07609 0.00013 0.00000 0.00051 0.00051 2.07660 A1 1.90148 -0.00092 0.00000 -0.00145 -0.00108 1.90039 A2 2.03380 0.00022 0.00000 -0.00173 -0.00193 2.03187 A3 2.34786 0.00070 0.00000 0.00312 0.00292 2.35079 A4 1.88409 0.00009 0.00000 -0.00071 -0.00083 1.88326 A5 1.90109 -0.00080 0.00000 -0.00117 -0.00112 1.89997 A6 2.02056 0.00030 0.00000 0.00206 0.00204 2.02260 A7 2.36150 0.00050 0.00000 -0.00092 -0.00094 2.36055 A8 1.87218 0.00056 0.00000 0.00019 0.00040 1.87258 A9 2.07482 0.00238 0.00000 0.01639 0.01420 2.08902 A10 1.91361 -0.00549 0.00000 -0.04811 -0.04825 1.86536 A11 2.11512 0.00186 0.00000 0.02839 0.02810 2.14322 A12 1.81873 0.00311 0.00000 0.02444 0.02438 1.84311 A13 1.62437 -0.00443 0.00000 -0.03933 -0.03929 1.58508 A14 1.86242 0.00102 0.00000 0.00291 0.00239 1.86481 A15 2.05407 0.00230 0.00000 0.01864 0.01726 2.07133 A16 1.85366 -0.00522 0.00000 -0.03275 -0.03278 1.82088 A17 2.10094 0.00177 0.00000 0.02967 0.02906 2.12999 A18 1.88898 0.00159 0.00000 -0.00979 -0.00987 1.87911 A19 1.67252 -0.00325 0.00000 -0.02601 -0.02556 1.64695 A20 2.05255 0.00147 0.00000 0.00444 0.00462 2.05718 A21 2.11388 -0.00023 0.00000 0.00207 0.00191 2.11579 A22 2.11363 -0.00136 0.00000 -0.00777 -0.00792 2.10572 A23 1.76570 -0.00684 0.00000 -0.04852 -0.04812 1.71758 A24 1.75527 -0.00143 0.00000 -0.01730 -0.01709 1.73818 A25 1.75194 0.00022 0.00000 -0.00272 -0.00257 1.74937 A26 2.04680 0.00414 0.00000 0.02069 0.01963 2.06642 A27 2.06809 0.00170 0.00000 0.01497 0.01392 2.08200 A28 1.99153 -0.00083 0.00000 0.00690 0.00627 1.99780 A29 1.98273 -0.00220 0.00000 0.00114 0.00119 1.98392 A30 1.91081 0.00070 0.00000 0.00349 0.00338 1.91419 A31 1.86823 -0.00010 0.00000 -0.00100 -0.00092 1.86730 A32 1.91999 0.00114 0.00000 -0.00182 -0.00175 1.91824 A33 1.90653 0.00145 0.00000 0.00140 0.00130 1.90783 A34 1.87170 -0.00097 0.00000 -0.00347 -0.00346 1.86824 A35 1.98471 -0.00204 0.00000 0.00026 0.00003 1.98474 A36 1.92325 0.00131 0.00000 0.00062 0.00068 1.92393 A37 1.90409 0.00117 0.00000 -0.00117 -0.00110 1.90300 A38 1.91072 0.00043 0.00000 0.00031 0.00048 1.91120 A39 1.86729 0.00002 0.00000 0.00174 0.00171 1.86901 A40 1.86950 -0.00087 0.00000 -0.00189 -0.00193 1.86758 A41 1.66137 -0.00044 0.00000 0.00508 0.00531 1.66668 A42 1.69969 -0.00588 0.00000 -0.02504 -0.02501 1.67468 A43 1.78539 -0.00068 0.00000 -0.02193 -0.02197 1.76342 A44 2.06509 0.00358 0.00000 0.01457 0.01412 2.07921 A45 2.01372 -0.00118 0.00000 0.00148 0.00139 2.01512 A46 2.09673 0.00113 0.00000 0.00502 0.00442 2.10115 A47 2.05301 0.00171 0.00000 0.00628 0.00605 2.05906 A48 2.11142 -0.00144 0.00000 -0.00756 -0.00748 2.10394 A49 2.11582 -0.00036 0.00000 0.00036 0.00045 2.11627 D1 -0.07523 -0.00056 0.00000 -0.00203 -0.00210 -0.07733 D2 3.05776 -0.00104 0.00000 -0.00841 -0.00843 3.04932 D3 0.04167 0.00031 0.00000 0.00042 0.00049 0.04216 D4 -2.38288 -0.00604 0.00000 -0.06856 -0.06875 -2.45163 D5 2.05409 0.00015 0.00000 -0.02478 -0.02461 2.02948 D6 -3.08912 0.00091 0.00000 0.00847 0.00851 -3.08061 D7 0.76951 -0.00544 0.00000 -0.06052 -0.06073 0.70878 D8 -1.07671 0.00075 0.00000 -0.01674 -0.01659 -1.09330 D9 0.07987 0.00061 0.00000 0.00278 0.00281 0.08267 D10 -3.05353 0.00081 0.00000 0.00490 0.00498 -3.04856 D11 -0.05369 -0.00043 0.00000 -0.00261 -0.00262 -0.05630 D12 2.42914 0.00631 0.00000 0.06507 0.06547 2.49461 D13 -2.01839 -0.00168 0.00000 -0.00791 -0.00805 -2.02644 D14 3.07742 -0.00069 0.00000 -0.00530 -0.00537 3.07205 D15 -0.72294 0.00604 0.00000 0.06238 0.06272 -0.66023 D16 1.11271 -0.00195 0.00000 -0.01060 -0.01080 1.10191 D17 0.00728 0.00008 0.00000 0.00125 0.00121 0.00849 D18 2.40861 0.00688 0.00000 0.06659 0.06694 2.47555 D19 -1.98124 0.00485 0.00000 0.04229 0.04229 -1.93895 D20 -2.45716 -0.00707 0.00000 -0.06249 -0.06266 -2.51982 D21 -0.05583 -0.00026 0.00000 0.00285 0.00306 -0.05277 D22 1.83750 -0.00230 0.00000 -0.02146 -0.02158 1.81592 D23 2.03567 -0.00444 0.00000 -0.04171 -0.04200 1.99367 D24 -1.84618 0.00236 0.00000 0.02363 0.02372 -1.82246 D25 0.04715 0.00033 0.00000 -0.00068 -0.00093 0.04622 D26 0.87084 -0.00232 0.00000 -0.00895 -0.00934 0.86150 D27 2.95616 0.00021 0.00000 0.00254 0.00172 2.95789 D28 -1.17823 -0.00081 0.00000 -0.00726 -0.00763 -1.18585 D29 -1.12841 -0.00212 0.00000 -0.00035 -0.00028 -1.12868 D30 0.95691 0.00041 0.00000 0.01114 0.01078 0.96770 D31 3.10571 -0.00061 0.00000 0.00134 0.00144 3.10714 D32 3.00339 -0.00330 0.00000 -0.02269 -0.02187 2.98152 D33 -1.19447 -0.00077 0.00000 -0.01120 -0.01081 -1.20528 D34 0.95432 -0.00180 0.00000 -0.02099 -0.02016 0.93416 D35 -3.05041 0.00074 0.00000 0.01538 0.01498 -3.03544 D36 -0.94214 0.00241 0.00000 0.01544 0.01566 -0.92649 D37 1.10279 0.00116 0.00000 0.01672 0.01648 1.11927 D38 -1.05611 0.00009 0.00000 -0.00197 -0.00220 -1.05830 D39 1.05216 0.00176 0.00000 -0.00191 -0.00152 1.05065 D40 3.09710 0.00051 0.00000 -0.00063 -0.00070 3.09640 D41 1.11969 0.00109 0.00000 0.01527 0.01482 1.13451 D42 -3.05522 0.00276 0.00000 0.01533 0.01550 -3.03973 D43 -1.01029 0.00151 0.00000 0.01661 0.01632 -0.99397 D44 1.20611 -0.00004 0.00000 -0.00318 -0.00331 1.20280 D45 -0.68212 0.00425 0.00000 0.03902 0.03929 -0.64283 D46 3.09851 -0.00347 0.00000 -0.03158 -0.03193 3.06658 D47 -1.85160 0.00151 0.00000 0.01406 0.01403 -1.83756 D48 2.54336 0.00580 0.00000 0.05626 0.05663 2.59999 D49 0.04081 -0.00193 0.00000 -0.01434 -0.01459 0.02622 D50 0.02398 -0.00011 0.00000 -0.00356 -0.00348 0.02051 D51 -3.03628 0.00118 0.00000 0.00895 0.00899 -3.02729 D52 3.08170 -0.00160 0.00000 -0.02030 -0.02022 3.06148 D53 0.02144 -0.00031 0.00000 -0.00779 -0.00776 0.01368 D54 -1.24313 0.00208 0.00000 0.02117 0.02114 -1.22199 D55 0.91076 0.00252 0.00000 0.02226 0.02227 0.93304 D56 2.93410 0.00169 0.00000 0.01941 0.01942 2.95352 D57 0.65113 -0.00535 0.00000 -0.03912 -0.03933 0.61180 D58 2.80502 -0.00491 0.00000 -0.03804 -0.03820 2.76682 D59 -1.45483 -0.00574 0.00000 -0.04088 -0.04105 -1.49588 D60 -3.10217 0.00285 0.00000 0.03106 0.03101 -3.07116 D61 -0.94828 0.00329 0.00000 0.03214 0.03214 -0.91614 D62 1.07506 0.00245 0.00000 0.02930 0.02929 1.10435 D63 -0.01385 0.00022 0.00000 0.00493 0.00473 -0.00912 D64 2.13884 0.00030 0.00000 0.00600 0.00590 2.14474 D65 -2.09650 0.00070 0.00000 0.00337 0.00331 -2.09319 D66 -2.16272 0.00003 0.00000 0.00092 0.00079 -2.16193 D67 -0.01003 0.00011 0.00000 0.00200 0.00196 -0.00807 D68 2.03782 0.00050 0.00000 -0.00063 -0.00063 2.03718 D69 2.07041 -0.00032 0.00000 0.00537 0.00524 2.07565 D70 -2.06009 -0.00024 0.00000 0.00644 0.00641 -2.05368 D71 -0.01225 0.00016 0.00000 0.00381 0.00382 -0.00843 D72 1.14257 -0.00094 0.00000 0.01029 0.01030 1.15287 D73 -0.62506 0.00538 0.00000 0.03338 0.03340 -0.59166 D74 2.99690 -0.00221 0.00000 -0.01152 -0.01146 2.98543 D75 -1.01694 -0.00151 0.00000 0.00905 0.00903 -1.00791 D76 -2.78456 0.00481 0.00000 0.03214 0.03212 -2.75244 D77 0.83739 -0.00278 0.00000 -0.01276 -0.01274 0.82465 D78 -3.03714 -0.00071 0.00000 0.01018 0.01013 -3.02701 D79 1.47842 0.00560 0.00000 0.03328 0.03322 1.51164 D80 -1.18281 -0.00198 0.00000 -0.01163 -0.01164 -1.19445 D81 -1.10052 -0.00126 0.00000 -0.02843 -0.02837 -1.12889 D82 1.95952 -0.00261 0.00000 -0.04136 -0.04131 1.91821 D83 0.64462 -0.00431 0.00000 -0.03352 -0.03360 0.61101 D84 -2.57853 -0.00565 0.00000 -0.04646 -0.04655 -2.62507 D85 -3.00077 0.00305 0.00000 0.01276 0.01285 -2.98792 D86 0.05928 0.00170 0.00000 -0.00018 -0.00009 0.05918 Item Value Threshold Converged? Maximum Force 0.019713 0.000450 NO RMS Force 0.003486 0.000300 NO Maximum Displacement 0.186217 0.001800 NO RMS Displacement 0.040506 0.001200 NO Predicted change in Energy=-9.046140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747018 -1.181238 -0.293683 2 8 0 -2.492800 -0.065387 0.126751 3 6 0 -1.796746 1.097038 -0.271478 4 6 0 -0.613823 0.696581 -1.075439 5 6 0 -0.572862 -0.707138 -1.087112 6 1 0 -0.309588 1.304921 -1.931073 7 1 0 -0.277095 -1.272893 -1.978209 8 8 0 -2.266694 2.155888 0.109726 9 8 0 -2.159220 -2.273468 0.058931 10 6 0 2.145018 -0.711760 -0.671600 11 6 0 1.155328 -1.327700 0.084342 12 6 0 0.791093 -0.726994 1.402628 13 6 0 0.859838 0.778658 1.421249 14 6 0 1.289185 1.374604 0.126160 15 6 0 2.203878 0.694308 -0.657939 16 1 0 2.799757 -1.293338 -1.335140 17 1 0 1.042109 -2.424466 0.034877 18 1 0 -0.234673 -1.065911 1.701246 19 1 0 -0.131145 1.208258 1.720598 20 1 0 1.202555 2.470694 0.057416 21 1 0 2.897148 1.230750 -1.320638 22 1 0 1.507841 -1.140632 2.160709 23 1 0 1.605425 1.101660 2.196360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406441 0.000000 3 C 2.278927 1.412200 0.000000 4 C 2.328407 2.357204 1.485270 0.000000 5 C 1.494304 2.360396 2.327703 1.404365 0.000000 6 H 3.305789 3.298302 2.238104 1.093045 2.197718 7 H 2.237567 3.286073 3.292240 2.192535 1.096180 8 O 3.401354 2.232818 1.219562 2.503233 3.535309 9 O 1.219513 2.234165 3.406004 3.535002 2.506658 10 C 3.938423 4.750212 4.355382 3.123734 2.749462 11 C 2.930523 3.860578 3.836756 2.927917 2.178082 12 C 3.086392 3.584625 3.581429 3.184520 2.838938 13 C 3.684818 3.691656 3.166091 2.900321 3.248399 14 C 3.990881 4.046849 3.123801 2.350531 3.045144 15 C 4.388615 4.821997 4.039373 2.848464 3.139829 16 H 4.665873 5.626380 5.288962 3.959767 3.432158 17 H 3.071286 4.250797 4.533646 3.703491 2.610787 18 H 2.506039 2.929031 3.318142 3.310606 2.831613 19 H 3.518247 3.120887 2.599031 2.883160 3.427403 20 H 4.707426 4.482428 3.315254 2.780299 3.815844 21 H 5.332973 5.729436 4.811575 3.559828 3.981320 22 H 4.076739 4.615004 4.673649 4.283627 3.881441 23 H 4.759287 4.737164 4.202977 3.974143 4.335652 6 7 8 9 10 6 H 0.000000 7 H 2.578450 0.000000 8 O 2.952841 4.480460 0.000000 9 O 4.492897 2.948471 4.430950 0.000000 10 C 3.417362 2.808687 5.319500 4.636709 0.000000 11 C 3.624716 2.511763 4.883263 3.446933 1.389358 12 C 4.056321 3.587351 4.396892 3.591858 2.477048 13 C 3.589230 4.130108 3.659516 4.504008 2.872812 14 C 2.606365 3.727042 3.640736 5.020403 2.392026 15 C 2.882920 3.430484 4.765663 5.325244 1.407366 16 H 4.095621 3.143402 6.297121 5.243619 1.098727 17 H 4.427231 2.668133 5.650967 3.204978 2.156127 18 H 4.338225 3.685516 4.128200 2.803439 3.379164 19 H 3.657306 4.456297 2.837865 4.358513 3.819686 20 H 2.756754 4.510829 3.483896 5.814517 3.398193 21 H 3.265162 4.095906 5.437563 6.304729 2.181810 22 H 5.101613 4.509338 5.414858 4.375857 2.934604 23 H 4.554591 5.158431 4.523134 5.489320 3.435819 11 12 13 14 15 11 C 0.000000 12 C 1.493785 0.000000 13 C 2.512245 1.507335 0.000000 14 C 2.705940 2.508821 1.488874 0.000000 15 C 2.395612 2.874369 2.477212 1.383574 0.000000 16 H 2.172615 3.442507 3.956530 3.396342 2.182753 17 H 1.103704 2.194348 3.495032 3.808191 3.399479 18 H 2.148258 1.120818 2.163051 3.280115 3.822389 19 H 3.280766 2.167216 1.120810 2.141785 3.372524 20 H 3.798783 3.493437 2.200110 1.101655 2.161001 21 H 3.399054 3.960354 3.445717 2.167824 1.098891 22 H 2.114370 1.122280 2.156475 3.242471 3.434567 23 H 3.250384 2.153398 1.122955 2.111927 2.944675 16 17 18 19 20 16 H 0.000000 17 H 2.499145 0.000000 18 H 4.298735 2.500525 0.000000 19 H 4.917897 4.173112 2.276607 0.000000 20 H 4.319515 4.897841 4.156366 2.477635 0.000000 21 H 2.526008 4.317314 4.920847 4.291874 2.511601 22 H 3.730057 2.526716 1.803620 2.897803 4.190313 23 H 4.431021 4.174075 2.886081 1.803715 2.571312 21 22 23 21 H 0.000000 22 H 4.435471 0.000000 23 H 3.748932 2.244698 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 -1.551120 -1.116176 -0.193820 2 8 0 -2.243576 0.037349 0.216013 3 6 0 -1.517335 1.162163 -0.233070 4 6 0 -0.373107 0.696886 -1.057864 5 6 0 -0.383555 -0.707202 -1.031959 6 1 0 -0.071425 1.270594 -1.937974 7 1 0 -0.134026 -1.306993 -1.914906 8 8 0 -1.937440 2.247467 0.131562 9 8 0 -1.992558 -2.182612 0.199954 10 6 0 2.343082 -0.801659 -0.691264 11 6 0 1.353563 -1.360165 0.108261 12 6 0 1.049064 -0.711582 1.418991 13 6 0 1.173006 0.790444 1.394205 14 6 0 1.586712 1.335467 0.071880 15 6 0 2.453386 0.601124 -0.717989 16 1 0 2.957100 -1.424539 -1.356247 17 1 0 1.199184 -2.452901 0.092176 18 1 0 0.020568 -1.004153 1.754892 19 1 0 0.207214 1.264319 1.708696 20 1 0 1.538066 2.431806 -0.024649 21 1 0 3.146564 1.093691 -1.414010 22 1 0 1.771581 -1.131272 2.168219 23 1 0 1.951594 1.106010 2.139353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376878 0.8045254 0.6271494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.7014835639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.411417004330E-01 A.U. after 14 cycles Convg = 0.7893D-08 -V/T = 0.9997 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 0.005719695 -0.000848138 0.005928639 2 8 0.001196457 0.000042670 0.002313004 3 6 0.005547541 0.001301385 0.006283371 4 6 -0.001289252 -0.006228522 -0.008288696 5 6 -0.006365229 0.007419729 -0.010162140 6 1 0.007646843 0.005132265 0.006720733 7 1 0.007525594 -0.004710771 0.006035925 8 8 -0.001088299 0.000527907 -0.001204192 9 8 -0.001294280 -0.000463050 -0.001462774 10 6 -0.004304350 0.001968581 -0.000515033 11 6 0.011592915 -0.006661308 0.007496561 12 6 -0.006084862 -0.006999480 -0.005026141 13 6 -0.005371002 0.007899608 -0.004390209 14 6 0.006313459 0.001846046 0.002892203 15 6 -0.004944477 -0.000551600 -0.000837778 16 1 -0.002019872 0.000611669 -0.002722126 17 1 -0.004760516 0.000857849 -0.003280220 18 1 -0.001916733 -0.001374037 0.001133465 19 1 -0.002156226 0.001014124 0.001121189 20 1 -0.003809445 -0.000734446 -0.002815934 21 1 -0.002204250 -0.000403128 -0.002805773 22 1 0.000981869 -0.001679407 0.001842379 23 1 0.001084421 0.002032054 0.001743546 ------------------------------------------------------------------- Cartesian Forces: Max 0.011592915 RMS 0.004464393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011494662 RMS 0.002356298 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06804 0.00109 0.00140 0.00692 0.00894 Eigenvalues --- 0.01018 0.01197 0.01488 0.01687 0.02108 Eigenvalues --- 0.02189 0.02322 0.02805 0.02857 0.02944 Eigenvalues --- 0.03100 0.03173 0.03198 0.03748 0.03754 Eigenvalues --- 0.03909 0.03921 0.04094 0.04288 0.04779 Eigenvalues --- 0.04852 0.06102 0.07426 0.08518 0.08678 Eigenvalues --- 0.09912 0.10010 0.10139 0.11112 0.11815 Eigenvalues --- 0.14224 0.15571 0.15805 0.17884 0.19418 Eigenvalues --- 0.28511 0.29028 0.29771 0.29931 0.31784 Eigenvalues --- 0.32849 0.33080 0.33302 0.35067 0.37041 Eigenvalues --- 0.37479 0.38080 0.40410 0.40700 0.41193 Eigenvalues --- 0.42390 0.45040 0.47535 0.56578 0.64164 Eigenvalues --- 0.84750 1.18815 1.195801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D48 D20 1 0.64568 0.57400 -0.11800 0.11047 -0.11013 D83 D73 R7 D18 D12 1 -0.10545 0.10256 -0.09855 0.09674 0.09647 RFO step: Lambda0=1.666506701D-05 Lambda=-1.46632512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.03964796 RMS(Int)= 0.00053167 Iteration 2 RMS(Cart)= 0.00056411 RMS(Int)= 0.00028546 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00028546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65779 0.00064 0.00000 0.00294 0.00280 2.66059 R2 2.82383 -0.00075 0.00000 -0.00341 -0.00322 2.82060 R3 2.30455 0.00043 0.00000 0.00016 0.00016 2.30471 R4 2.66867 0.00061 0.00000 -0.00192 -0.00220 2.66648 R5 2.80675 -0.00039 0.00000 0.00345 0.00342 2.81017 R6 2.30464 0.00050 0.00000 0.00024 0.00024 2.30488 R7 2.65387 -0.00187 0.00000 -0.00669 -0.00640 2.64747 R8 2.06556 -0.00028 0.00000 -0.00129 -0.00129 2.06426 R9 4.44186 -0.01149 0.00000 -0.13998 -0.14004 4.30182 R10 2.07148 -0.00044 0.00000 -0.00356 -0.00356 2.06792 R11 4.11598 -0.00629 0.00000 0.01778 0.01785 4.13383 R12 2.62551 -0.00089 0.00000 -0.00186 -0.00167 2.62384 R13 2.65954 0.00174 0.00000 -0.00001 -0.00014 2.65939 R14 2.07629 0.00012 0.00000 0.00028 0.00028 2.07658 R15 2.82284 0.00030 0.00000 -0.00319 -0.00310 2.81975 R16 2.08570 -0.00022 0.00000 -0.00183 -0.00183 2.08387 R17 2.84845 0.01120 0.00000 0.01428 0.01439 2.86284 R18 2.11804 0.00247 0.00000 0.00300 0.00300 2.12104 R19 2.12080 0.00249 0.00000 0.00297 0.00297 2.12377 R20 2.81356 0.00071 0.00000 0.00019 0.00018 2.81375 R21 2.11802 0.00259 0.00000 0.00332 0.00332 2.12135 R22 2.12208 0.00251 0.00000 0.00244 0.00244 2.12451 R23 2.61458 -0.00129 0.00000 0.00047 0.00015 2.61473 R24 2.08183 -0.00026 0.00000 -0.00017 -0.00017 2.08165 R25 2.07660 0.00010 0.00000 0.00037 0.00037 2.07697 A1 1.90039 -0.00058 0.00000 -0.00064 -0.00029 1.90011 A2 2.03187 0.00014 0.00000 -0.00180 -0.00198 2.02989 A3 2.35079 0.00043 0.00000 0.00239 0.00221 2.35300 A4 1.88326 -0.00009 0.00000 -0.00087 -0.00098 1.88229 A5 1.89997 -0.00050 0.00000 -0.00010 -0.00006 1.89991 A6 2.02260 0.00024 0.00000 0.00201 0.00200 2.02459 A7 2.36055 0.00026 0.00000 -0.00193 -0.00195 2.35860 A8 1.87258 0.00038 0.00000 -0.00071 -0.00049 1.87209 A9 2.08902 0.00130 0.00000 0.00947 0.00766 2.09668 A10 1.86536 -0.00411 0.00000 -0.04662 -0.04682 1.81854 A11 2.14322 0.00163 0.00000 0.02710 0.02688 2.17010 A12 1.84311 0.00210 0.00000 0.02197 0.02187 1.86498 A13 1.58508 -0.00322 0.00000 -0.03170 -0.03168 1.55340 A14 1.86481 0.00076 0.00000 0.00297 0.00245 1.86726 A15 2.07133 0.00140 0.00000 0.01334 0.01184 2.08317 A16 1.82088 -0.00389 0.00000 -0.03282 -0.03279 1.78809 A17 2.12999 0.00152 0.00000 0.02978 0.02930 2.15929 A18 1.87911 0.00092 0.00000 -0.00623 -0.00626 1.87285 A19 1.64695 -0.00248 0.00000 -0.02864 -0.02834 1.61861 A20 2.05718 0.00090 0.00000 0.00339 0.00365 2.06082 A21 2.11579 -0.00010 0.00000 -0.00069 -0.00089 2.11490 A22 2.10572 -0.00090 0.00000 -0.00433 -0.00454 2.10118 A23 1.71758 -0.00499 0.00000 -0.05173 -0.05141 1.66617 A24 1.73818 -0.00082 0.00000 -0.00634 -0.00635 1.73184 A25 1.74937 -0.00008 0.00000 -0.00373 -0.00361 1.74575 A26 2.06642 0.00261 0.00000 0.01430 0.01357 2.08000 A27 2.08200 0.00111 0.00000 0.01068 0.00954 2.09154 A28 1.99780 -0.00044 0.00000 0.00940 0.00899 2.00679 A29 1.98392 -0.00129 0.00000 0.00122 0.00121 1.98513 A30 1.91419 0.00050 0.00000 0.00325 0.00317 1.91736 A31 1.86730 0.00001 0.00000 0.00062 0.00071 1.86801 A32 1.91824 0.00065 0.00000 -0.00179 -0.00173 1.91651 A33 1.90783 0.00080 0.00000 0.00047 0.00041 1.90823 A34 1.86824 -0.00066 0.00000 -0.00406 -0.00407 1.86417 A35 1.98474 -0.00116 0.00000 0.00032 0.00020 1.98495 A36 1.92393 0.00061 0.00000 -0.00134 -0.00133 1.92260 A37 1.90300 0.00074 0.00000 0.00032 0.00037 1.90337 A38 1.91120 0.00041 0.00000 0.00164 0.00176 1.91296 A39 1.86901 0.00000 0.00000 0.00178 0.00173 1.87073 A40 1.86758 -0.00059 0.00000 -0.00285 -0.00287 1.86471 A41 1.66668 -0.00009 0.00000 0.01751 0.01771 1.68439 A42 1.67468 -0.00406 0.00000 -0.02701 -0.02716 1.64752 A43 1.76342 -0.00080 0.00000 -0.02202 -0.02208 1.74134 A44 2.07921 0.00235 0.00000 0.00996 0.00980 2.08902 A45 2.01512 -0.00066 0.00000 0.00286 0.00295 2.01807 A46 2.10115 0.00057 0.00000 0.00175 0.00116 2.10230 A47 2.05906 0.00107 0.00000 0.00428 0.00404 2.06310 A48 2.10394 -0.00095 0.00000 -0.00431 -0.00424 2.09970 A49 2.11627 -0.00020 0.00000 -0.00124 -0.00117 2.11509 D1 -0.07733 -0.00035 0.00000 0.00763 0.00760 -0.06973 D2 3.04932 -0.00068 0.00000 0.00471 0.00473 3.05405 D3 0.04216 0.00021 0.00000 -0.00545 -0.00540 0.03676 D4 -2.45163 -0.00504 0.00000 -0.07551 -0.07558 -2.52721 D5 2.02948 -0.00017 0.00000 -0.02580 -0.02564 2.00383 D6 -3.08061 0.00063 0.00000 -0.00171 -0.00171 -3.08232 D7 0.70878 -0.00462 0.00000 -0.07177 -0.07189 0.63689 D8 -1.09330 0.00025 0.00000 -0.02206 -0.02195 -1.11524 D9 0.08267 0.00037 0.00000 -0.00695 -0.00697 0.07570 D10 -3.04856 0.00059 0.00000 -0.00544 -0.00543 -3.05399 D11 -0.05630 -0.00026 0.00000 0.00342 0.00347 -0.05283 D12 2.49461 0.00511 0.00000 0.06502 0.06517 2.55978 D13 -2.02644 -0.00092 0.00000 0.00033 0.00022 -2.02621 D14 3.07205 -0.00053 0.00000 0.00154 0.00156 3.07360 D15 -0.66023 0.00484 0.00000 0.06313 0.06326 -0.59697 D16 1.10191 -0.00120 0.00000 -0.00156 -0.00169 1.10022 D17 0.00849 0.00003 0.00000 0.00113 0.00108 0.00957 D18 2.47555 0.00543 0.00000 0.06609 0.06648 2.54202 D19 -1.93895 0.00371 0.00000 0.04006 0.04005 -1.89890 D20 -2.51982 -0.00539 0.00000 -0.05503 -0.05527 -2.57509 D21 -0.05277 0.00001 0.00000 0.00993 0.01013 -0.04264 D22 1.81592 -0.00171 0.00000 -0.01610 -0.01630 1.79962 D23 1.99367 -0.00350 0.00000 -0.04201 -0.04239 1.95127 D24 -1.82246 0.00190 0.00000 0.02295 0.02300 -1.79946 D25 0.04622 0.00018 0.00000 -0.00307 -0.00342 0.04280 D26 0.86150 -0.00151 0.00000 -0.00394 -0.00425 0.85725 D27 2.95789 0.00017 0.00000 0.00466 0.00394 2.96183 D28 -1.18585 -0.00064 0.00000 -0.00702 -0.00722 -1.19308 D29 -1.12868 -0.00110 0.00000 0.00739 0.00747 -1.12122 D30 0.96770 0.00059 0.00000 0.01599 0.01566 0.98336 D31 3.10714 -0.00022 0.00000 0.00431 0.00449 3.11164 D32 2.98152 -0.00214 0.00000 -0.01486 -0.01425 2.96727 D33 -1.20528 -0.00045 0.00000 -0.00625 -0.00606 -1.21134 D34 0.93416 -0.00126 0.00000 -0.01794 -0.01722 0.91694 D35 -3.03544 0.00046 0.00000 0.01190 0.01164 -3.02380 D36 -0.92649 0.00156 0.00000 0.01045 0.01061 -0.91588 D37 1.11927 0.00083 0.00000 0.01747 0.01725 1.13652 D38 -1.05830 -0.00008 0.00000 -0.00231 -0.00257 -1.06087 D39 1.05065 0.00101 0.00000 -0.00377 -0.00360 1.04705 D40 3.09640 0.00029 0.00000 0.00325 0.00304 3.09944 D41 1.13451 0.00078 0.00000 0.01559 0.01518 1.14969 D42 -3.03973 0.00188 0.00000 0.01413 0.01415 -3.02558 D43 -0.99397 0.00115 0.00000 0.02115 0.02079 -0.97318 D44 1.20280 0.00015 0.00000 -0.00266 -0.00285 1.19995 D45 -0.64283 0.00333 0.00000 0.03163 0.03178 -0.61105 D46 3.06658 -0.00273 0.00000 -0.03626 -0.03649 3.03009 D47 -1.83756 0.00139 0.00000 0.01579 0.01568 -1.82188 D48 2.59999 0.00457 0.00000 0.05008 0.05032 2.65031 D49 0.02622 -0.00150 0.00000 -0.01781 -0.01795 0.00826 D50 0.02051 -0.00012 0.00000 -0.00430 -0.00426 0.01625 D51 -3.02729 0.00092 0.00000 0.01100 0.01106 -3.01624 D52 3.06148 -0.00131 0.00000 -0.02243 -0.02242 3.03905 D53 0.01368 -0.00026 0.00000 -0.00712 -0.00711 0.00657 D54 -1.22199 0.00160 0.00000 0.02897 0.02891 -1.19307 D55 0.93304 0.00190 0.00000 0.02999 0.02995 0.96299 D56 2.95352 0.00138 0.00000 0.02720 0.02717 2.98069 D57 0.61180 -0.00396 0.00000 -0.03137 -0.03150 0.58030 D58 2.76682 -0.00366 0.00000 -0.03035 -0.03046 2.73636 D59 -1.49588 -0.00417 0.00000 -0.03314 -0.03325 -1.52913 D60 -3.07116 0.00225 0.00000 0.03366 0.03366 -3.03751 D61 -0.91614 0.00255 0.00000 0.03467 0.03469 -0.88144 D62 1.10435 0.00204 0.00000 0.03189 0.03191 1.13626 D63 -0.00912 0.00017 0.00000 0.00448 0.00431 -0.00481 D64 2.14474 0.00032 0.00000 0.00583 0.00574 2.15048 D65 -2.09319 0.00040 0.00000 0.00179 0.00172 -2.09147 D66 -2.16193 -0.00004 0.00000 0.00070 0.00060 -2.16133 D67 -0.00807 0.00011 0.00000 0.00206 0.00204 -0.00604 D68 2.03718 0.00018 0.00000 -0.00198 -0.00199 2.03520 D69 2.07565 -0.00009 0.00000 0.00639 0.00628 2.08193 D70 -2.05368 0.00006 0.00000 0.00774 0.00772 -2.04597 D71 -0.00843 0.00013 0.00000 0.00370 0.00370 -0.00473 D72 1.15287 -0.00058 0.00000 0.00476 0.00473 1.15759 D73 -0.59166 0.00373 0.00000 0.02399 0.02398 -0.56768 D74 2.98543 -0.00168 0.00000 -0.01041 -0.01036 2.97507 D75 -1.00791 -0.00085 0.00000 0.00503 0.00497 -1.00294 D76 -2.75244 0.00346 0.00000 0.02425 0.02423 -2.72822 D77 0.82465 -0.00195 0.00000 -0.01014 -0.01012 0.81453 D78 -3.02701 -0.00036 0.00000 0.00659 0.00651 -3.02050 D79 1.51164 0.00395 0.00000 0.02581 0.02577 1.53741 D80 -1.19445 -0.00146 0.00000 -0.00858 -0.00857 -1.20302 D81 -1.12889 -0.00124 0.00000 -0.03093 -0.03084 -1.15973 D82 1.91821 -0.00234 0.00000 -0.04652 -0.04647 1.87175 D83 0.61101 -0.00325 0.00000 -0.02434 -0.02434 0.58667 D84 -2.62507 -0.00434 0.00000 -0.03993 -0.03996 -2.66504 D85 -2.98792 0.00216 0.00000 0.01220 0.01228 -2.97564 D86 0.05918 0.00106 0.00000 -0.00338 -0.00334 0.05584 Item Value Threshold Converged? Maximum Force 0.011495 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.173887 0.001800 NO RMS Displacement 0.039791 0.001200 NO Predicted change in Energy=-6.175568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707815 -1.168953 -0.290213 2 8 0 -2.427836 -0.046040 0.160210 3 6 0 -1.728433 1.108963 -0.249465 4 6 0 -0.567528 0.697570 -1.082810 5 6 0 -0.546297 -0.703094 -1.103662 6 1 0 -0.232202 1.331229 -1.906998 7 1 0 -0.225451 -1.292958 -1.967726 8 8 0 -2.174678 2.172816 0.146419 9 8 0 -2.128340 -2.257906 0.063008 10 6 0 2.120475 -0.714983 -0.679606 11 6 0 1.161991 -1.346054 0.102007 12 6 0 0.774422 -0.739156 1.408898 13 6 0 0.818720 0.775131 1.415165 14 6 0 1.246800 1.367420 0.117868 15 6 0 2.155530 0.691869 -0.677332 16 1 0 2.758782 -1.285830 -1.368249 17 1 0 1.038494 -2.440194 0.041770 18 1 0 -0.249830 -1.090931 1.703790 19 1 0 -0.182769 1.190223 1.706507 20 1 0 1.134367 2.459919 0.032730 21 1 0 2.817653 1.231246 -1.369181 22 1 0 1.488868 -1.135484 2.180605 23 1 0 1.552587 1.117632 2.194945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407922 0.000000 3 C 2.278374 1.411038 0.000000 4 C 2.326451 2.357710 1.487080 0.000000 5 C 1.492598 2.359932 2.326080 1.400980 0.000000 6 H 3.323001 3.315271 2.243997 1.092361 2.209632 7 H 2.242059 3.306571 3.313699 2.205061 1.094298 8 O 3.402357 2.233294 1.219689 2.504054 3.533438 9 O 1.219600 2.234165 3.404904 3.533252 2.506276 10 C 3.874729 4.673319 4.280875 3.063208 2.700303 11 C 2.901893 3.818413 3.808568 2.927700 2.187529 12 C 3.038618 3.506292 3.525619 3.173896 2.838759 13 C 3.615405 3.576221 3.061115 2.857898 3.223804 14 C 3.915286 3.937335 3.008944 2.276426 2.999060 15 C 4.305572 4.717332 3.929657 2.753087 3.070431 16 H 4.596337 5.547456 5.207860 3.883258 3.366472 17 H 3.044418 4.214433 4.509681 3.699939 2.615548 18 H 2.471408 2.866731 3.292568 3.326380 2.849578 19 H 3.446501 2.993277 2.494295 2.858503 3.407910 20 H 4.620715 4.357221 3.178104 2.691979 3.757748 21 H 5.234977 5.611208 4.683547 3.438935 3.889516 22 H 4.040401 4.539763 4.614521 4.270682 3.887835 23 H 4.694113 4.619312 4.091492 3.926196 4.312906 6 7 8 9 10 6 H 0.000000 7 H 2.624898 0.000000 8 O 2.949237 4.503408 0.000000 9 O 4.512001 2.945504 4.431749 0.000000 10 C 3.350905 2.738007 5.241187 4.580887 0.000000 11 C 3.625979 2.492310 4.849513 3.414568 1.388475 12 C 4.036700 3.564832 4.332507 3.541758 2.484812 13 C 3.528519 4.100151 3.538879 4.439911 2.881505 14 C 2.507756 3.687117 3.515108 4.953541 2.394926 15 C 2.760819 3.357636 4.649996 5.253648 1.407290 16 H 4.010640 3.043858 6.212526 5.184342 1.098878 17 H 4.431252 2.636623 5.622748 3.172148 2.160421 18 H 4.347983 3.677151 4.096643 2.753689 3.382345 19 H 3.616593 4.434862 2.714234 4.286716 3.824693 20 H 2.627546 4.464864 3.323422 5.736205 3.399975 21 H 3.098526 3.998793 5.301600 6.219984 2.179307 22 H 5.074963 4.491362 5.338944 4.339152 2.959148 23 H 4.478507 5.128371 4.382051 5.430344 3.456011 11 12 13 14 15 11 C 0.000000 12 C 1.492145 0.000000 13 C 2.518262 1.514947 0.000000 14 C 2.714845 2.515464 1.488972 0.000000 15 C 2.397419 2.882299 2.484459 1.383655 0.000000 16 H 2.171411 3.456745 3.969735 3.396228 2.180039 17 H 1.102734 2.198251 3.503261 3.814067 3.402160 18 H 2.150356 1.122407 2.169629 3.286112 3.825424 19 H 3.288693 2.174232 1.122569 2.144490 3.376194 20 H 3.806703 3.501068 2.202106 1.101564 2.161703 21 H 3.398248 3.971775 3.457797 2.167357 1.099086 22 H 2.114653 1.123851 2.164589 3.252385 3.457089 23 H 3.256179 2.161266 1.124244 2.114272 2.965601 16 17 18 19 20 16 H 0.000000 17 H 2.506013 0.000000 18 H 4.304319 2.498520 0.000000 19 H 4.923178 4.176454 2.282141 0.000000 20 H 4.316491 4.901059 4.161367 2.479618 0.000000 21 H 2.517764 4.316904 4.923932 4.296984 2.511661 22 H 3.772221 2.545530 1.803443 2.903111 4.203089 23 H 4.464066 4.190296 2.892695 1.804245 2.579111 21 22 23 21 H 0.000000 22 H 4.468564 0.000000 23 H 3.783688 2.254063 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 -1.516672 -1.117620 -0.214392 2 8 0 -2.195431 0.039713 0.212352 3 6 0 -1.466973 1.160061 -0.240639 4 6 0 -0.331317 0.688790 -1.077057 5 6 0 -0.353266 -0.711873 -1.056832 6 1 0 0.011350 1.287497 -1.924041 7 1 0 -0.063093 -1.336292 -1.907354 8 8 0 -1.874705 2.248310 0.129647 9 8 0 -1.965202 -2.182268 0.176463 10 6 0 2.317719 -0.794123 -0.668617 11 6 0 1.351716 -1.372156 0.144143 12 6 0 1.001751 -0.715765 1.437654 13 6 0 1.092461 0.795961 1.398615 14 6 0 1.519754 1.336694 0.078741 15 6 0 2.395844 0.610435 -0.708352 16 1 0 2.928279 -1.404286 -1.348654 17 1 0 1.193936 -2.463229 0.117905 18 1 0 -0.028437 -1.026875 1.756592 19 1 0 0.108443 1.250215 1.691056 20 1 0 1.439598 2.429215 -0.037089 21 1 0 3.064141 1.108660 -1.424691 22 1 0 1.714764 -1.111442 2.211020 23 1 0 1.847613 1.138077 2.157974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306189 0.8355608 0.6465663 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0854243895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.470708374447E-01 A.U. after 14 cycles Convg = 0.9558D-08 -V/T = 0.9997 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 0.004126904 -0.000437647 0.004228918 2 8 0.001258264 -0.000032492 0.002168568 3 6 0.003639430 0.000578871 0.003837512 4 6 -0.002553079 -0.001283385 -0.006767270 5 6 -0.006100754 0.002549312 -0.007872225 6 1 0.004660474 0.003125634 0.004165486 7 1 0.005364964 -0.003257367 0.004278301 8 8 -0.001095360 0.000678665 -0.001070929 9 8 -0.001257311 -0.000540935 -0.001372732 10 6 -0.002829737 0.002328435 0.000440294 11 6 0.009417922 -0.003403997 0.005368744 12 6 -0.003975699 -0.003022876 -0.003382935 13 6 -0.003175979 0.003424509 -0.002693299 14 6 0.004459901 0.001449341 0.003128228 15 6 -0.001810366 -0.002325833 -0.000271771 16 1 -0.001563941 0.000355731 -0.001910017 17 1 -0.003464880 0.000520974 -0.002336725 18 1 -0.000921182 -0.000880005 0.000685598 19 1 -0.000972002 0.000417738 0.000937786 20 1 -0.002454664 -0.000359456 -0.001653871 21 1 -0.001711825 -0.000314655 -0.002040722 22 1 0.000500284 -0.000757123 0.001114146 23 1 0.000458635 0.001186560 0.001018916 ------------------------------------------------------------------- Cartesian Forces: Max 0.009417922 RMS 0.003045630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005359871 RMS 0.001339581 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.06786 0.00111 0.00142 0.00659 0.00907 Eigenvalues --- 0.01088 0.01441 0.01488 0.01704 0.02133 Eigenvalues --- 0.02244 0.02316 0.02789 0.02836 0.02933 Eigenvalues --- 0.03122 0.03157 0.03280 0.03693 0.03748 Eigenvalues --- 0.03895 0.03930 0.04078 0.04251 0.04773 Eigenvalues --- 0.04827 0.06221 0.07422 0.08466 0.08678 Eigenvalues --- 0.09910 0.10001 0.10106 0.11037 0.11807 Eigenvalues --- 0.14196 0.15501 0.15821 0.17829 0.19482 Eigenvalues --- 0.28513 0.29054 0.29772 0.29907 0.31740 Eigenvalues --- 0.32861 0.33109 0.33300 0.35060 0.37037 Eigenvalues --- 0.37453 0.38084 0.40410 0.40700 0.41188 Eigenvalues --- 0.42389 0.45038 0.47531 0.56579 0.64080 Eigenvalues --- 0.84749 1.18816 1.195881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D20 D48 1 0.61457 0.58172 -0.12387 -0.12023 0.11958 D18 D83 D12 D73 R7 1 0.10977 -0.10933 0.10814 0.10608 -0.10162 RFO step: Lambda0=5.021577376D-05 Lambda=-6.09628486D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.03548043 RMS(Int)= 0.00044624 Iteration 2 RMS(Cart)= 0.00051694 RMS(Int)= 0.00021307 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66059 0.00070 0.00000 0.00088 0.00072 2.66131 R2 2.82060 -0.00047 0.00000 -0.00462 -0.00448 2.81612 R3 2.30471 0.00052 0.00000 0.00079 0.00079 2.30550 R4 2.66648 0.00066 0.00000 -0.00232 -0.00256 2.66392 R5 2.81017 -0.00026 0.00000 0.00208 0.00208 2.81226 R6 2.30488 0.00065 0.00000 0.00088 0.00088 2.30576 R7 2.64747 0.00071 0.00000 0.01525 0.01561 2.66307 R8 2.06426 0.00010 0.00000 -0.00062 -0.00062 2.06365 R9 4.30182 -0.00510 0.00000 -0.12296 -0.12291 4.17892 R10 2.06792 -0.00005 0.00000 -0.00306 -0.00306 2.06486 R11 4.13383 -0.00261 0.00000 -0.02493 -0.02493 4.10890 R12 2.62384 -0.00108 0.00000 0.00039 0.00051 2.62435 R13 2.65939 -0.00034 0.00000 -0.00704 -0.00721 2.65218 R14 2.07658 0.00010 0.00000 0.00043 0.00043 2.07701 R15 2.81975 0.00011 0.00000 -0.00199 -0.00201 2.81774 R16 2.08387 0.00000 0.00000 -0.00080 -0.00080 2.08307 R17 2.86284 0.00536 0.00000 0.00871 0.00879 2.87162 R18 2.12104 0.00130 0.00000 0.00180 0.00180 2.12285 R19 2.12377 0.00135 0.00000 0.00210 0.00210 2.12587 R20 2.81375 0.00048 0.00000 0.00076 0.00084 2.81459 R21 2.12135 0.00127 0.00000 0.00184 0.00184 2.12318 R22 2.12451 0.00137 0.00000 0.00176 0.00176 2.12627 R23 2.61473 0.00007 0.00000 0.00924 0.00895 2.62368 R24 2.08165 0.00002 0.00000 0.00031 0.00031 2.08196 R25 2.07697 0.00010 0.00000 0.00003 0.00003 2.07701 A1 1.90011 -0.00037 0.00000 0.00292 0.00308 1.90319 A2 2.02989 0.00013 0.00000 -0.00268 -0.00277 2.02713 A3 2.35300 0.00024 0.00000 -0.00013 -0.00022 2.35278 A4 1.88229 0.00037 0.00000 0.00099 0.00071 1.88299 A5 1.89991 -0.00044 0.00000 0.00404 0.00401 1.90392 A6 2.02459 0.00024 0.00000 -0.00018 -0.00017 2.02442 A7 2.35860 0.00020 0.00000 -0.00383 -0.00382 2.35478 A8 1.87209 0.00021 0.00000 -0.00508 -0.00510 1.86699 A9 2.09668 0.00052 0.00000 0.00776 0.00715 2.10384 A10 1.81854 -0.00230 0.00000 -0.04043 -0.04073 1.77781 A11 2.17010 0.00111 0.00000 0.01907 0.01889 2.18899 A12 1.86498 0.00058 0.00000 0.00711 0.00692 1.87190 A13 1.55340 -0.00153 0.00000 -0.00602 -0.00586 1.54754 A14 1.86726 0.00023 0.00000 -0.00015 -0.00057 1.86669 A15 2.08317 0.00081 0.00000 0.01184 0.01051 2.09368 A16 1.78809 -0.00220 0.00000 -0.03283 -0.03274 1.75536 A17 2.15929 0.00114 0.00000 0.02540 0.02514 2.18443 A18 1.87285 0.00041 0.00000 0.00146 0.00139 1.87424 A19 1.61861 -0.00175 0.00000 -0.02887 -0.02872 1.58989 A20 2.06082 0.00077 0.00000 0.00150 0.00170 2.06252 A21 2.11490 -0.00023 0.00000 -0.00235 -0.00253 2.11237 A22 2.10118 -0.00063 0.00000 -0.00134 -0.00155 2.09963 A23 1.66617 -0.00291 0.00000 -0.04257 -0.04237 1.62381 A24 1.73184 -0.00008 0.00000 0.00783 0.00771 1.73954 A25 1.74575 -0.00059 0.00000 -0.01502 -0.01496 1.73080 A26 2.08000 0.00135 0.00000 0.01067 0.01051 2.09051 A27 2.09154 0.00065 0.00000 0.00656 0.00540 2.09694 A28 2.00679 -0.00024 0.00000 0.00721 0.00705 2.01384 A29 1.98513 -0.00048 0.00000 -0.00062 -0.00076 1.98437 A30 1.91736 0.00025 0.00000 0.00244 0.00241 1.91977 A31 1.86801 -0.00004 0.00000 0.00254 0.00265 1.87066 A32 1.91651 0.00036 0.00000 0.00087 0.00096 1.91748 A33 1.90823 0.00026 0.00000 -0.00142 -0.00144 1.90679 A34 1.86417 -0.00037 0.00000 -0.00405 -0.00408 1.86009 A35 1.98495 -0.00078 0.00000 -0.00173 -0.00177 1.98318 A36 1.92260 0.00033 0.00000 -0.00214 -0.00215 1.92046 A37 1.90337 0.00040 0.00000 0.00202 0.00205 1.90542 A38 1.91296 0.00041 0.00000 0.00617 0.00625 1.91921 A39 1.87073 0.00011 0.00000 0.00100 0.00094 1.87167 A40 1.86471 -0.00046 0.00000 -0.00555 -0.00556 1.85914 A41 1.68439 0.00051 0.00000 0.03140 0.03154 1.71594 A42 1.64752 -0.00254 0.00000 -0.02794 -0.02813 1.61940 A43 1.74134 -0.00084 0.00000 -0.02166 -0.02182 1.71953 A44 2.08902 0.00103 0.00000 0.00498 0.00512 2.09413 A45 2.01807 -0.00033 0.00000 0.00436 0.00456 2.02262 A46 2.10230 0.00050 0.00000 -0.00143 -0.00200 2.10030 A47 2.06310 0.00060 0.00000 0.00053 0.00029 2.06339 A48 2.09970 -0.00055 0.00000 -0.00007 -0.00007 2.09963 A49 2.11509 -0.00012 0.00000 -0.00272 -0.00273 2.11236 D1 -0.06973 -0.00013 0.00000 0.03043 0.03044 -0.03929 D2 3.05405 -0.00024 0.00000 0.03547 0.03552 3.08957 D3 0.03676 0.00011 0.00000 -0.01638 -0.01632 0.02044 D4 -2.52721 -0.00346 0.00000 -0.07941 -0.07948 -2.60669 D5 2.00383 -0.00029 0.00000 -0.02873 -0.02853 1.97530 D6 -3.08232 0.00024 0.00000 -0.02273 -0.02272 -3.10503 D7 0.63689 -0.00332 0.00000 -0.08575 -0.08587 0.55102 D8 -1.11524 -0.00015 0.00000 -0.03507 -0.03493 -1.15017 D9 0.07570 0.00010 0.00000 -0.03271 -0.03279 0.04291 D10 -3.05399 0.00032 0.00000 -0.03478 -0.03488 -3.08887 D11 -0.05283 -0.00002 0.00000 0.02262 0.02269 -0.03013 D12 2.55978 0.00337 0.00000 0.06435 0.06439 2.62418 D13 -2.02621 0.00027 0.00000 0.03471 0.03448 -1.99174 D14 3.07360 -0.00030 0.00000 0.02532 0.02540 3.09900 D15 -0.59697 0.00308 0.00000 0.06705 0.06710 -0.52987 D16 1.10022 -0.00001 0.00000 0.03740 0.03718 1.13740 D17 0.00957 -0.00005 0.00000 -0.00377 -0.00383 0.00574 D18 2.54202 0.00356 0.00000 0.05651 0.05676 2.59878 D19 -1.89890 0.00216 0.00000 0.03288 0.03283 -1.86607 D20 -2.57509 -0.00337 0.00000 -0.04292 -0.04310 -2.61819 D21 -0.04264 0.00024 0.00000 0.01736 0.01749 -0.02515 D22 1.79962 -0.00115 0.00000 -0.00627 -0.00644 1.79318 D23 1.95127 -0.00231 0.00000 -0.04884 -0.04923 1.90204 D24 -1.79946 0.00129 0.00000 0.01144 0.01136 -1.78810 D25 0.04280 -0.00010 0.00000 -0.01219 -0.01257 0.03023 D26 0.85725 -0.00089 0.00000 -0.00139 -0.00135 0.85590 D27 2.96183 -0.00022 0.00000 0.00363 0.00330 2.96513 D28 -1.19308 -0.00050 0.00000 -0.00915 -0.00893 -1.20201 D29 -1.12122 -0.00035 0.00000 0.01917 0.01920 -1.10201 D30 0.98336 0.00032 0.00000 0.02419 0.02385 1.00721 D31 3.11164 0.00004 0.00000 0.01141 0.01163 3.12326 D32 2.96727 -0.00109 0.00000 -0.00033 -0.00015 2.96712 D33 -1.21134 -0.00042 0.00000 0.00469 0.00450 -1.20684 D34 0.91694 -0.00070 0.00000 -0.00809 -0.00773 0.90921 D35 -3.02380 0.00040 0.00000 0.01405 0.01414 -3.00966 D36 -0.91588 0.00107 0.00000 0.01624 0.01631 -0.89957 D37 1.13652 0.00063 0.00000 0.02191 0.02172 1.15825 D38 -1.06087 -0.00014 0.00000 0.00035 0.00025 -1.06062 D39 1.04705 0.00053 0.00000 0.00254 0.00243 1.04947 D40 3.09944 0.00009 0.00000 0.00821 0.00784 3.10728 D41 1.14969 0.00047 0.00000 0.01615 0.01592 1.16561 D42 -3.02558 0.00114 0.00000 0.01833 0.01809 -3.00748 D43 -0.97318 0.00070 0.00000 0.02400 0.02351 -0.94967 D44 1.19995 0.00059 0.00000 0.00440 0.00414 1.20408 D45 -0.61105 0.00210 0.00000 0.01820 0.01829 -0.59276 D46 3.03009 -0.00174 0.00000 -0.03801 -0.03820 2.99189 D47 -1.82188 0.00139 0.00000 0.02523 0.02503 -1.79685 D48 2.65031 0.00290 0.00000 0.03903 0.03918 2.68949 D49 0.00826 -0.00094 0.00000 -0.01719 -0.01731 -0.00904 D50 0.01625 -0.00014 0.00000 -0.00561 -0.00564 0.01061 D51 -3.01624 0.00064 0.00000 0.01776 0.01780 -2.99843 D52 3.03905 -0.00090 0.00000 -0.02634 -0.02645 3.01260 D53 0.00657 -0.00012 0.00000 -0.00297 -0.00300 0.00356 D54 -1.19307 0.00070 0.00000 0.02416 0.02409 -1.16898 D55 0.96299 0.00102 0.00000 0.02671 0.02665 0.98964 D56 2.98069 0.00070 0.00000 0.02456 0.02453 3.00522 D57 0.58030 -0.00239 0.00000 -0.01832 -0.01840 0.56190 D58 2.73636 -0.00207 0.00000 -0.01577 -0.01583 2.72053 D59 -1.52913 -0.00240 0.00000 -0.01792 -0.01796 -1.54708 D60 -3.03751 0.00149 0.00000 0.03502 0.03499 -3.00252 D61 -0.88144 0.00181 0.00000 0.03757 0.03755 -0.84389 D62 1.13626 0.00148 0.00000 0.03543 0.03543 1.17168 D63 -0.00481 0.00020 0.00000 0.00633 0.00620 0.00139 D64 2.15048 0.00042 0.00000 0.01153 0.01147 2.16195 D65 -2.09147 0.00028 0.00000 0.00477 0.00471 -2.08676 D66 -2.16133 -0.00006 0.00000 0.00292 0.00285 -2.15848 D67 -0.00604 0.00016 0.00000 0.00812 0.00812 0.00208 D68 2.03520 0.00002 0.00000 0.00136 0.00136 2.03656 D69 2.08193 0.00002 0.00000 0.00815 0.00806 2.08998 D70 -2.04597 0.00024 0.00000 0.01335 0.01332 -2.03264 D71 -0.00473 0.00011 0.00000 0.00659 0.00657 0.00184 D72 1.15759 -0.00023 0.00000 -0.00512 -0.00515 1.15244 D73 -0.56768 0.00223 0.00000 0.00785 0.00783 -0.55985 D74 2.97507 -0.00099 0.00000 -0.01222 -0.01215 2.96292 D75 -1.00294 -0.00041 0.00000 -0.00579 -0.00585 -1.00880 D76 -2.72822 0.00205 0.00000 0.00717 0.00713 -2.72109 D77 0.81453 -0.00117 0.00000 -0.01289 -0.01285 0.80169 D78 -3.02050 -0.00013 0.00000 -0.00296 -0.00302 -3.02352 D79 1.53741 0.00232 0.00000 0.01001 0.00996 1.54738 D80 -1.20302 -0.00089 0.00000 -0.01006 -0.01001 -1.21304 D81 -1.15973 -0.00116 0.00000 -0.02889 -0.02884 -1.18857 D82 1.87175 -0.00198 0.00000 -0.05230 -0.05228 1.81947 D83 0.58667 -0.00189 0.00000 -0.00798 -0.00794 0.57873 D84 -2.66504 -0.00270 0.00000 -0.03138 -0.03139 -2.69642 D85 -2.97564 0.00130 0.00000 0.01450 0.01455 -2.96109 D86 0.05584 0.00049 0.00000 -0.00890 -0.00890 0.04694 Item Value Threshold Converged? Maximum Force 0.005360 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.142790 0.001800 NO RMS Displacement 0.035515 0.001200 NO Predicted change in Energy=-2.937266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661538 -1.155805 -0.279581 2 8 0 -2.353907 -0.027738 0.201462 3 6 0 -1.671492 1.122083 -0.245116 4 6 0 -0.524266 0.706854 -1.097259 5 6 0 -0.514073 -0.702233 -1.115270 6 1 0 -0.169235 1.352693 -1.903102 7 1 0 -0.169198 -1.318358 -1.949173 8 8 0 -2.117235 2.191170 0.138482 9 8 0 -2.095255 -2.241658 0.068638 10 6 0 2.092442 -0.714265 -0.688341 11 6 0 1.156932 -1.355628 0.112961 12 6 0 0.760460 -0.751321 1.417166 13 6 0 0.788050 0.768023 1.419765 14 6 0 1.204190 1.359738 0.117819 15 6 0 2.112109 0.689070 -0.690586 16 1 0 2.709428 -1.278639 -1.401672 17 1 0 1.016188 -2.446150 0.035207 18 1 0 -0.259897 -1.115056 1.714675 19 1 0 -0.216832 1.170721 1.720415 20 1 0 1.070528 2.448929 0.019830 21 1 0 2.742092 1.233672 -1.407914 22 1 0 1.477537 -1.136646 2.193611 23 1 0 1.520481 1.122977 2.196662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408302 0.000000 3 C 2.278171 1.409684 0.000000 4 C 2.330554 2.360908 1.488184 0.000000 5 C 1.490228 2.360872 2.329145 1.409238 0.000000 6 H 3.339963 3.332802 2.249195 1.092034 2.227625 7 H 2.245226 3.326242 3.334134 2.225604 1.092677 8 O 3.403627 2.232382 1.220156 2.503557 3.537485 9 O 1.220017 2.232932 3.404816 3.538508 2.504317 10 C 3.801895 4.586185 4.211392 3.005654 2.641274 11 C 2.852681 3.754613 3.777203 2.923165 2.174335 12 C 2.984732 3.420641 3.491019 3.177912 2.835502 13 C 3.548150 3.462570 2.991076 2.839247 3.206801 14 C 3.833833 3.819966 2.908221 2.211387 2.953753 15 C 4.220533 4.610299 3.834264 2.667616 3.002150 16 H 4.514368 5.456387 5.127724 3.806787 3.287131 17 H 2.989029 4.151373 4.475991 3.687399 2.589699 18 H 2.437891 2.803026 3.292138 3.360985 2.871170 19 H 3.391147 2.882813 2.445754 2.872103 3.411365 20 H 4.532983 4.230085 3.057677 2.612677 3.705297 21 H 5.135630 5.490942 4.565553 3.323122 3.799470 22 H 3.996353 4.458508 4.578824 4.270308 3.886375 23 H 4.631400 4.507310 4.018827 3.899239 4.294146 6 7 8 9 10 6 H 0.000000 7 H 2.671448 0.000000 8 O 2.943775 4.524371 0.000000 9 O 4.529533 2.938323 4.433432 0.000000 10 C 3.295928 2.658879 5.181367 4.521366 0.000000 11 C 3.627428 2.452021 4.827069 3.371013 1.388745 12 C 4.039231 3.538083 4.309804 3.492096 2.491729 13 C 3.507090 4.076647 3.479614 4.381457 2.888378 14 C 2.443454 3.651143 3.423969 4.884548 2.395908 15 C 2.667418 3.289098 4.564100 5.183386 1.403474 16 H 3.932180 2.930499 6.140710 5.116073 1.099104 17 H 4.426452 2.571929 5.597655 3.118335 2.163624 18 H 4.380219 3.670605 4.106728 2.710574 3.386535 19 H 3.628396 4.434372 2.674950 4.230977 3.832496 20 H 2.537008 4.427905 3.200367 5.659166 3.398766 21 H 2.955537 3.909146 5.188564 6.136615 2.175842 22 H 5.068700 4.461772 5.312278 4.301326 2.976938 23 H 4.440267 5.099321 4.313944 5.377992 3.467830 11 12 13 14 15 11 C 0.000000 12 C 1.491083 0.000000 13 C 2.520656 1.519597 0.000000 14 C 2.715782 2.518287 1.489417 0.000000 15 C 2.395588 2.888650 2.492578 1.388392 0.000000 16 H 2.170320 3.467332 3.980079 3.396414 2.175847 17 H 1.102312 2.201739 3.507130 3.811424 3.399621 18 H 2.151922 1.123362 2.175121 3.289089 3.829694 19 H 3.294477 2.177454 1.123541 2.150196 3.386573 20 H 3.806678 3.505751 2.205687 1.101727 2.164875 21 H 3.395625 3.980972 3.468555 2.169999 1.099104 22 H 2.116564 1.124963 2.168408 3.258153 3.471960 23 H 3.258444 2.167542 1.125174 2.116054 2.979010 16 17 18 19 20 16 H 0.000000 17 H 2.508938 0.000000 18 H 4.307583 2.494157 0.000000 19 H 4.930496 4.176365 2.286190 0.000000 20 H 4.312937 4.895405 4.164675 2.486584 0.000000 21 H 2.512531 4.313054 4.927375 4.306464 2.511857 22 H 3.803127 2.566389 1.802366 2.901507 4.212757 23 H 4.486576 4.202959 2.900146 1.802040 2.588282 21 22 23 21 H 0.000000 22 H 4.493160 0.000000 23 H 3.807565 2.260032 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 -1.465943 -1.127088 -0.230263 2 8 0 -2.136455 0.022994 0.229127 3 6 0 -1.435895 1.150840 -0.244571 4 6 0 -0.299677 0.697401 -1.091974 5 6 0 -0.314215 -0.711710 -1.079830 6 1 0 0.063235 1.319542 -1.912811 7 1 0 0.016343 -1.351471 -1.901646 8 8 0 -1.861259 2.235546 0.117724 9 8 0 -1.917136 -2.197463 0.142784 10 6 0 2.293449 -0.760451 -0.662645 11 6 0 1.350212 -1.368008 0.155762 12 6 0 0.969821 -0.729110 1.448217 13 6 0 1.024002 0.789223 1.418159 14 6 0 1.444994 1.345592 0.102264 15 6 0 2.337658 0.641953 -0.695029 16 1 0 2.897483 -1.350690 -1.366059 17 1 0 1.190085 -2.457299 0.101925 18 1 0 -0.055493 -1.068412 1.757324 19 1 0 0.027583 1.215855 1.713927 20 1 0 1.330003 2.434623 -0.018530 21 1 0 2.974075 1.159952 -1.426248 22 1 0 1.683281 -1.110315 2.230010 23 1 0 1.765767 1.147753 2.184486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230816 0.8649390 0.6653853 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2984924523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497904237382E-01 A.U. after 14 cycles Convg = 0.9127D-08 -V/T = 0.9997 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 0.002185037 -0.000153196 0.001448377 2 8 0.000993793 0.000037383 0.001385823 3 6 0.002294949 0.000595651 0.001086364 4 6 -0.002147289 -0.004194663 -0.002672713 5 6 -0.003792318 0.004319734 -0.003082032 6 1 0.001343165 0.001178292 0.001433695 7 1 0.002289838 -0.001289224 0.001581708 8 8 -0.000793431 0.000679342 -0.000706284 9 8 -0.000902611 -0.000724103 -0.000793085 10 6 0.001592610 0.004373870 -0.000575748 11 6 0.002403616 -0.002302220 0.003705541 12 6 -0.001508541 -0.000795852 -0.001661748 13 6 -0.000986756 0.001091899 -0.001363937 14 6 0.001153421 0.000486432 0.001347852 15 6 0.000744639 -0.003262583 0.000572706 16 1 -0.000809385 0.000121772 -0.001044461 17 1 -0.001835890 0.000037442 -0.001060688 18 1 -0.000347923 -0.000448552 0.000389787 19 1 -0.000309871 0.000230159 0.000368796 20 1 -0.001113190 0.000012970 -0.000367650 21 1 -0.000922534 -0.000117601 -0.001068307 22 1 0.000226795 -0.000304850 0.000548174 23 1 0.000241876 0.000427897 0.000527829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373870 RMS 0.001657165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002549101 RMS 0.000605225 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.06761 0.00111 0.00140 0.00560 0.00905 Eigenvalues --- 0.01081 0.01447 0.01486 0.01697 0.02100 Eigenvalues --- 0.02229 0.02309 0.02809 0.02829 0.02933 Eigenvalues --- 0.03096 0.03145 0.03284 0.03746 0.03780 Eigenvalues --- 0.03872 0.03916 0.04064 0.04257 0.04762 Eigenvalues --- 0.04908 0.06401 0.07414 0.08549 0.08678 Eigenvalues --- 0.09929 0.09997 0.10061 0.10973 0.11803 Eigenvalues --- 0.14175 0.15444 0.15833 0.17790 0.19513 Eigenvalues --- 0.28507 0.29055 0.29777 0.30013 0.31712 Eigenvalues --- 0.32864 0.33106 0.33300 0.35058 0.37049 Eigenvalues --- 0.37434 0.38088 0.40410 0.40700 0.41192 Eigenvalues --- 0.42418 0.45038 0.47563 0.56568 0.64033 Eigenvalues --- 0.84750 1.18817 1.195921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D20 D48 1 0.60163 0.58114 -0.12690 -0.12568 0.12410 D18 D12 D83 D4 D73 1 0.11700 0.11533 -0.11058 -0.10775 0.10711 RFO step: Lambda0=4.168267990D-05 Lambda=-1.42627931D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.02712583 RMS(Int)= 0.00051944 Iteration 2 RMS(Cart)= 0.00065415 RMS(Int)= 0.00011460 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00011460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66131 0.00036 0.00000 0.00179 0.00178 2.66309 R2 2.81612 -0.00045 0.00000 -0.00240 -0.00233 2.81379 R3 2.30550 0.00074 0.00000 0.00093 0.00093 2.30643 R4 2.66392 0.00029 0.00000 0.00004 -0.00003 2.66389 R5 2.81226 -0.00071 0.00000 0.00023 0.00019 2.81245 R6 2.30576 0.00066 0.00000 0.00077 0.00077 2.30653 R7 2.66307 -0.00237 0.00000 -0.00839 -0.00833 2.65474 R8 2.06365 0.00008 0.00000 0.00163 0.00163 2.06528 R9 4.17892 -0.00079 0.00000 -0.07435 -0.07434 4.10457 R10 2.06486 0.00024 0.00000 0.00065 0.00065 2.06551 R11 4.10890 -0.00017 0.00000 -0.01442 -0.01442 4.09448 R12 2.62435 0.00215 0.00000 0.01790 0.01795 2.64230 R13 2.65218 -0.00255 0.00000 -0.01294 -0.01293 2.63925 R14 2.07701 0.00016 0.00000 0.00003 0.00003 2.07704 R15 2.81774 -0.00021 0.00000 -0.00162 -0.00167 2.81607 R16 2.08307 0.00027 0.00000 -0.00040 -0.00040 2.08267 R17 2.87162 0.00164 0.00000 0.00215 0.00213 2.87375 R18 2.12285 0.00056 0.00000 0.00079 0.00079 2.12364 R19 2.12587 0.00063 0.00000 0.00140 0.00140 2.12727 R20 2.81459 -0.00011 0.00000 0.00154 0.00156 2.81615 R21 2.12318 0.00046 0.00000 0.00049 0.00049 2.12367 R22 2.12627 0.00066 0.00000 0.00117 0.00117 2.12744 R23 2.62368 0.00078 0.00000 0.01089 0.01085 2.63453 R24 2.08196 0.00018 0.00000 0.00104 0.00104 2.08300 R25 2.07701 0.00011 0.00000 0.00026 0.00026 2.07726 A1 1.90319 -0.00047 0.00000 0.00045 0.00005 1.90324 A2 2.02713 0.00032 0.00000 -0.00042 -0.00027 2.02685 A3 2.35278 0.00015 0.00000 0.00016 0.00031 2.35309 A4 1.88299 -0.00016 0.00000 -0.00077 -0.00151 1.88149 A5 1.90392 -0.00047 0.00000 -0.00023 -0.00075 1.90316 A6 2.02442 0.00035 0.00000 0.00131 0.00155 2.02597 A7 2.35478 0.00012 0.00000 -0.00097 -0.00074 2.35405 A8 1.86699 0.00067 0.00000 0.00190 0.00171 1.86870 A9 2.10384 -0.00023 0.00000 -0.00760 -0.00750 2.09634 A10 1.77781 -0.00133 0.00000 -0.03842 -0.03840 1.73941 A11 2.18899 0.00021 0.00000 0.01244 0.01238 2.20137 A12 1.87190 0.00026 0.00000 0.00589 0.00568 1.87758 A13 1.54754 -0.00029 0.00000 0.01518 0.01503 1.56257 A14 1.86669 0.00044 0.00000 0.00157 0.00128 1.86797 A15 2.09368 0.00018 0.00000 0.00122 0.00086 2.09454 A16 1.75536 -0.00124 0.00000 -0.01839 -0.01821 1.73715 A17 2.18443 0.00013 0.00000 0.01517 0.01521 2.19964 A18 1.87424 0.00038 0.00000 0.00258 0.00249 1.87674 A19 1.58989 -0.00057 0.00000 -0.01705 -0.01706 1.57283 A20 2.06252 0.00003 0.00000 -0.00037 -0.00033 2.06219 A21 2.11237 0.00005 0.00000 -0.00597 -0.00608 2.10629 A22 2.09963 -0.00016 0.00000 0.00378 0.00365 2.10328 A23 1.62381 -0.00069 0.00000 -0.00567 -0.00569 1.61811 A24 1.73954 -0.00031 0.00000 -0.00169 -0.00176 1.73779 A25 1.73080 -0.00036 0.00000 -0.01571 -0.01560 1.71520 A26 2.09051 0.00033 0.00000 -0.00178 -0.00180 2.08871 A27 2.09694 0.00031 0.00000 0.00436 0.00418 2.10111 A28 2.01384 -0.00005 0.00000 0.00718 0.00709 2.02094 A29 1.98437 -0.00035 0.00000 -0.00213 -0.00218 1.98218 A30 1.91977 0.00014 0.00000 0.00316 0.00317 1.92294 A31 1.87066 0.00009 0.00000 0.00255 0.00258 1.87324 A32 1.91748 0.00016 0.00000 0.00138 0.00139 1.91886 A33 1.90679 0.00019 0.00000 -0.00099 -0.00096 1.90584 A34 1.86009 -0.00022 0.00000 -0.00418 -0.00420 1.85590 A35 1.98318 -0.00029 0.00000 -0.00042 -0.00039 1.98278 A36 1.92046 0.00007 0.00000 -0.00041 -0.00045 1.92001 A37 1.90542 0.00021 0.00000 0.00000 0.00002 1.90544 A38 1.91921 0.00014 0.00000 0.00288 0.00288 1.92209 A39 1.87167 0.00008 0.00000 0.00137 0.00135 1.87303 A40 1.85914 -0.00019 0.00000 -0.00364 -0.00364 1.85551 A41 1.71594 -0.00014 0.00000 0.01812 0.01811 1.73405 A42 1.61940 -0.00043 0.00000 -0.00272 -0.00276 1.61663 A43 1.71953 -0.00029 0.00000 -0.01119 -0.01111 1.70842 A44 2.09413 0.00046 0.00000 -0.00201 -0.00201 2.09213 A45 2.02262 -0.00020 0.00000 -0.00335 -0.00333 2.01929 A46 2.10030 0.00008 0.00000 0.00386 0.00383 2.10413 A47 2.06339 0.00041 0.00000 -0.00181 -0.00190 2.06149 A48 2.09963 -0.00032 0.00000 0.00294 0.00284 2.10246 A49 2.11236 -0.00018 0.00000 -0.00410 -0.00419 2.10817 D1 -0.03929 0.00022 0.00000 0.05866 0.05865 0.01937 D2 3.08957 0.00024 0.00000 0.07104 0.07102 -3.12260 D3 0.02044 -0.00014 0.00000 -0.03249 -0.03251 -0.01207 D4 -2.60669 -0.00145 0.00000 -0.06759 -0.06756 -2.67425 D5 1.97530 -0.00008 0.00000 -0.03659 -0.03668 1.93862 D6 -3.10503 -0.00017 0.00000 -0.04815 -0.04815 3.13000 D7 0.55102 -0.00148 0.00000 -0.08325 -0.08319 0.46782 D8 -1.15017 -0.00011 0.00000 -0.05224 -0.05232 -1.20249 D9 0.04291 -0.00021 0.00000 -0.06220 -0.06215 -0.01924 D10 -3.08887 -0.00021 0.00000 -0.07179 -0.07175 3.12256 D11 -0.03013 0.00011 0.00000 0.04179 0.04186 0.01173 D12 2.62418 0.00136 0.00000 0.05813 0.05801 2.68219 D13 -1.99174 0.00014 0.00000 0.05063 0.05073 -1.94101 D14 3.09900 0.00010 0.00000 0.05399 0.05405 -3.13013 D15 -0.52987 0.00135 0.00000 0.07033 0.07020 -0.45967 D16 1.13740 0.00013 0.00000 0.06282 0.06292 1.20032 D17 0.00574 0.00002 0.00000 -0.00551 -0.00554 0.00020 D18 2.59878 0.00145 0.00000 0.02634 0.02643 2.62522 D19 -1.86607 0.00107 0.00000 0.01348 0.01341 -1.85266 D20 -2.61819 -0.00116 0.00000 -0.01548 -0.01555 -2.63374 D21 -0.02515 0.00027 0.00000 0.01637 0.01643 -0.00872 D22 1.79318 -0.00011 0.00000 0.00351 0.00340 1.79659 D23 1.90204 -0.00108 0.00000 -0.04563 -0.04578 1.85626 D24 -1.78810 0.00035 0.00000 -0.01378 -0.01380 -1.80191 D25 0.03023 -0.00003 0.00000 -0.02663 -0.02683 0.00340 D26 0.85590 -0.00003 0.00000 0.01518 0.01507 0.87097 D27 2.96513 0.00034 0.00000 0.01519 0.01512 2.98025 D28 -1.20201 0.00029 0.00000 0.01693 0.01690 -1.18511 D29 -1.10201 -0.00029 0.00000 0.02718 0.02722 -1.07480 D30 1.00721 0.00007 0.00000 0.02719 0.02726 1.03448 D31 3.12326 0.00002 0.00000 0.02892 0.02904 -3.13088 D32 2.96712 -0.00046 0.00000 0.00708 0.00695 2.97407 D33 -1.20684 -0.00010 0.00000 0.00710 0.00700 -1.19984 D34 0.90921 -0.00015 0.00000 0.00883 0.00878 0.91799 D35 -3.00966 0.00015 0.00000 0.02866 0.02879 -2.98088 D36 -0.89957 0.00029 0.00000 0.02524 0.02537 -0.87420 D37 1.15825 0.00005 0.00000 0.02795 0.02807 1.18632 D38 -1.06062 0.00026 0.00000 0.02367 0.02354 -1.03708 D39 1.04947 0.00039 0.00000 0.02025 0.02012 1.06959 D40 3.10728 0.00015 0.00000 0.02295 0.02283 3.13011 D41 1.16561 0.00026 0.00000 0.03376 0.03366 1.19927 D42 -3.00748 0.00039 0.00000 0.03035 0.03024 -2.97724 D43 -0.94967 0.00016 0.00000 0.03305 0.03295 -0.91672 D44 1.20408 -0.00018 0.00000 -0.01003 -0.01011 1.19398 D45 -0.59276 0.00053 0.00000 -0.00433 -0.00433 -0.59709 D46 2.99189 -0.00097 0.00000 -0.03106 -0.03110 2.96079 D47 -1.79685 0.00053 0.00000 0.01036 0.01028 -1.78657 D48 2.68949 0.00124 0.00000 0.01607 0.01605 2.70554 D49 -0.00904 -0.00026 0.00000 -0.01067 -0.01072 -0.01976 D50 0.01061 -0.00008 0.00000 -0.00610 -0.00610 0.00451 D51 -2.99843 0.00063 0.00000 0.01928 0.01938 -2.97906 D52 3.01260 -0.00077 0.00000 -0.02715 -0.02726 2.98534 D53 0.00356 -0.00006 0.00000 -0.00177 -0.00178 0.00178 D54 -1.16898 0.00020 0.00000 0.01530 0.01536 -1.15363 D55 0.98964 0.00026 0.00000 0.01800 0.01803 1.00767 D56 3.00522 0.00012 0.00000 0.01609 0.01612 3.02134 D57 0.56190 -0.00072 0.00000 0.00710 0.00710 0.56900 D58 2.72053 -0.00066 0.00000 0.00980 0.00977 2.73030 D59 -1.54708 -0.00080 0.00000 0.00789 0.00787 -1.53922 D60 -3.00252 0.00080 0.00000 0.03206 0.03209 -2.97043 D61 -0.84389 0.00086 0.00000 0.03476 0.03476 -0.80913 D62 1.17168 0.00072 0.00000 0.03285 0.03286 1.20454 D63 0.00139 0.00006 0.00000 -0.00160 -0.00162 -0.00023 D64 2.16195 0.00008 0.00000 0.00156 0.00154 2.16349 D65 -2.08676 0.00001 0.00000 -0.00307 -0.00310 -2.08986 D66 -2.15848 0.00001 0.00000 -0.00527 -0.00526 -2.16374 D67 0.00208 0.00003 0.00000 -0.00211 -0.00210 -0.00003 D68 2.03656 -0.00004 0.00000 -0.00674 -0.00674 2.02982 D69 2.08998 0.00007 0.00000 -0.00044 -0.00044 2.08955 D70 -2.03264 0.00009 0.00000 0.00273 0.00272 -2.02992 D71 0.00184 0.00002 0.00000 -0.00191 -0.00192 -0.00008 D72 1.15244 -0.00005 0.00000 -0.00139 -0.00147 1.15097 D73 -0.55985 0.00043 0.00000 -0.00867 -0.00868 -0.56853 D74 2.96292 -0.00052 0.00000 -0.00539 -0.00542 2.95750 D75 -1.00880 -0.00004 0.00000 -0.00276 -0.00282 -1.01162 D76 -2.72109 0.00045 0.00000 -0.01004 -0.01003 -2.73111 D77 0.80169 -0.00050 0.00000 -0.00677 -0.00677 0.79492 D78 -3.02352 0.00008 0.00000 -0.00070 -0.00075 -3.02427 D79 1.54738 0.00057 0.00000 -0.00798 -0.00796 1.53942 D80 -1.21304 -0.00038 0.00000 -0.00470 -0.00470 -1.21774 D81 -1.18857 0.00000 0.00000 -0.00689 -0.00684 -1.19541 D82 1.81947 -0.00072 0.00000 -0.03191 -0.03185 1.78762 D83 0.57873 -0.00034 0.00000 0.01229 0.01229 0.59102 D84 -2.69642 -0.00107 0.00000 -0.01273 -0.01272 -2.70914 D85 -2.96109 0.00060 0.00000 0.00721 0.00723 -2.95387 D86 0.04694 -0.00013 0.00000 -0.01780 -0.01778 0.02916 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.135088 0.001800 NO RMS Displacement 0.027102 0.001200 NO Predicted change in Energy=-7.359593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635446 -1.138402 -0.252025 2 8 0 -2.282422 0.000411 0.268068 3 6 0 -1.629515 1.139252 -0.245664 4 6 0 -0.500349 0.702509 -1.111248 5 6 0 -0.503412 -0.702310 -1.115405 6 1 0 -0.146880 1.348511 -1.918817 7 1 0 -0.159348 -1.343576 -1.930940 8 8 0 -2.085496 2.218794 0.095578 9 8 0 -2.096062 -2.218024 0.082477 10 6 0 2.095821 -0.704192 -0.690836 11 6 0 1.157235 -1.362147 0.109939 12 6 0 0.754088 -0.766463 1.415054 13 6 0 0.761675 0.754241 1.417664 14 6 0 1.170980 1.351184 0.114990 15 6 0 2.099798 0.692432 -0.689339 16 1 0 2.705922 -1.263153 -1.414303 17 1 0 1.004849 -2.449215 0.011513 18 1 0 -0.259849 -1.145230 1.717303 19 1 0 -0.248033 1.143278 1.721083 20 1 0 1.016787 2.438297 0.017926 21 1 0 2.712150 1.248748 -1.413126 22 1 0 1.476820 -1.141548 2.192341 23 1 0 1.488196 1.119034 2.196448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.277670 1.409669 0.000000 4 C 2.327157 2.360346 1.488286 0.000000 5 C 1.488993 2.360654 2.327210 1.404829 0.000000 6 H 3.343465 3.340715 2.245314 1.092898 2.231244 7 H 2.244931 3.339068 3.341553 2.230390 1.093023 8 O 3.405017 2.233776 1.220564 2.503645 3.535862 9 O 1.220509 2.233971 3.405384 3.535646 2.503766 10 C 3.781990 4.537067 4.180262 2.982559 2.633681 11 C 2.824915 3.703081 3.761572 2.915766 2.166703 12 C 2.937237 3.335275 3.474376 3.180204 2.826419 13 C 3.480825 3.340113 2.938142 2.826796 3.184089 14 C 3.769451 3.711334 2.831564 2.172045 2.921352 15 C 4.182731 4.538653 3.782099 2.634175 2.983880 16 H 4.495991 5.413921 5.092473 3.773043 3.271653 17 H 2.959534 4.107632 4.459047 3.668730 2.568360 18 H 2.402201 2.739266 3.308788 3.387135 2.877453 19 H 3.320260 2.748842 2.403456 2.877506 3.393682 20 H 4.460940 4.109822 2.959715 2.567040 3.668632 21 H 5.093941 5.415765 4.497223 3.272562 3.772944 22 H 3.957415 4.374791 4.560179 4.268893 3.880133 23 H 4.565980 4.380357 3.960359 3.881838 4.272256 6 7 8 9 10 6 H 0.000000 7 H 2.692142 0.000000 8 O 2.928039 4.528499 0.000000 9 O 4.530415 2.927349 4.436850 0.000000 10 C 3.278908 2.651879 5.161948 4.523449 0.000000 11 C 3.628255 2.428770 4.831009 3.364108 1.398246 12 C 4.049637 3.516121 4.326201 3.464989 2.497780 13 C 3.508666 4.057372 3.463987 4.334021 2.890112 14 C 2.423455 3.635565 3.370128 4.838787 2.393587 15 C 2.643789 3.284911 4.523557 5.164465 1.396630 16 H 3.900488 2.912586 6.112397 5.119686 1.099120 17 H 4.413091 2.520103 5.598894 3.110328 2.174539 18 H 4.410541 3.655013 4.156879 2.682391 3.397474 19 H 3.647085 4.419228 2.678670 4.171161 3.837206 20 H 2.508532 4.414061 3.111009 5.601368 3.397336 21 H 2.905122 3.903047 5.121971 6.113448 2.171529 22 H 5.073305 4.440643 5.327139 4.286702 2.981134 23 H 4.434134 5.080766 4.288870 5.334017 3.468396 11 12 13 14 15 11 C 0.000000 12 C 1.490199 0.000000 13 C 2.519070 1.520725 0.000000 14 C 2.713370 2.519602 1.490245 0.000000 15 C 2.397616 2.892712 2.496769 1.394132 0.000000 16 H 2.175212 3.472985 3.983719 3.395518 2.171928 17 H 1.102101 2.205553 3.506925 3.805435 3.400007 18 H 2.153787 1.123782 2.177449 3.293442 3.838862 19 H 3.293587 2.178304 1.123798 2.153220 3.394953 20 H 3.804151 3.505918 2.204630 1.102276 2.172828 21 H 3.399156 3.986689 3.473077 2.172749 1.099241 22 H 2.118300 1.125702 2.169234 3.259239 3.472127 23 H 3.258729 2.169007 1.125794 2.118251 2.980573 16 17 18 19 20 16 H 0.000000 17 H 2.516614 0.000000 18 H 4.314703 2.491898 0.000000 19 H 4.934309 4.171132 2.288541 0.000000 20 H 4.313373 4.887530 4.166455 2.485476 0.000000 21 H 2.511909 4.315021 4.935939 4.312433 2.517378 22 H 3.812265 2.586263 1.800470 2.901315 4.213669 23 H 4.493907 4.211884 2.900367 1.800292 2.590104 21 22 23 21 H 0.000000 22 H 4.498773 0.000000 23 H 3.813649 2.260615 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 -1.427256 -1.135962 -0.239960 2 8 0 -2.076581 0.004885 0.272693 3 6 0 -1.420235 1.141697 -0.241149 4 6 0 -0.286439 0.701536 -1.098913 5 6 0 -0.290172 -0.703288 -1.098409 6 1 0 0.071883 1.344674 -1.906629 7 1 0 0.058153 -1.347431 -1.909857 8 8 0 -1.877593 2.222588 0.093927 9 8 0 -1.890278 -2.214244 0.095541 10 6 0 2.306633 -0.704991 -0.659231 11 6 0 1.363236 -1.359827 0.138442 12 6 0 0.953054 -0.759605 1.439279 13 6 0 0.961378 0.761095 1.436868 14 6 0 1.378293 1.353498 0.134535 15 6 0 2.311291 0.691628 -0.662362 16 1 0 2.920514 -1.266650 -1.377392 17 1 0 1.210869 -2.447144 0.042781 18 1 0 -0.062752 -1.136881 1.737083 19 1 0 -0.049826 1.151620 1.733309 20 1 0 1.225186 2.440355 0.032987 21 1 0 2.927977 1.245238 -1.384544 22 1 0 1.671221 -1.132442 2.221861 23 1 0 1.683692 1.128135 2.218505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212790 0.8820824 0.6759981 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7070238620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503394154863E-01 A.U. after 15 cycles Convg = 0.3887D-08 -V/T = 0.9997 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 -0.000052606 -0.000670183 0.000505356 2 8 -0.000165434 0.000040240 -0.000265448 3 6 -0.000189550 0.000668479 0.000652513 4 6 -0.000084045 0.006304982 -0.000609692 5 6 -0.000234633 -0.006244497 -0.000475980 6 1 0.000208647 -0.000094543 -0.000026630 7 1 0.000560997 -0.000004444 0.000204117 8 8 -0.000045593 0.000014690 -0.000158754 9 8 -0.000123904 -0.000050921 -0.000116048 10 6 -0.002245879 -0.001514479 0.002531375 11 6 0.002540180 0.002516693 -0.002107954 12 6 0.000241461 -0.000654071 -0.000605401 13 6 0.000507950 0.000778423 -0.000428106 14 6 -0.000811946 -0.000277985 0.000167681 15 6 0.000318950 -0.000799538 0.000860929 16 1 -0.000156707 -0.000010729 -0.000245830 17 1 -0.000335515 0.000141005 -0.000374480 18 1 -0.000073577 -0.000249972 0.000317000 19 1 -0.000096738 0.000132180 0.000319156 20 1 0.000021934 -0.000048133 -0.000246252 21 1 -0.000113982 0.000015430 -0.000268414 22 1 0.000172437 -0.000115431 0.000194608 23 1 0.000157553 0.000122804 0.000176255 ------------------------------------------------------------------- Cartesian Forces: Max 0.006304982 RMS 0.001305885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004872083 RMS 0.000570945 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.06787 0.00106 0.00134 0.00456 0.00904 Eigenvalues --- 0.01084 0.01397 0.01486 0.01736 0.02085 Eigenvalues --- 0.02226 0.02305 0.02802 0.02821 0.02933 Eigenvalues --- 0.03088 0.03139 0.03325 0.03705 0.03749 Eigenvalues --- 0.03857 0.03926 0.04056 0.04264 0.04746 Eigenvalues --- 0.04955 0.06523 0.07413 0.08536 0.08679 Eigenvalues --- 0.09925 0.09967 0.10010 0.10927 0.11804 Eigenvalues --- 0.14177 0.15414 0.15931 0.17778 0.19669 Eigenvalues --- 0.28544 0.29065 0.29774 0.30100 0.31727 Eigenvalues --- 0.32875 0.33127 0.33298 0.35061 0.37044 Eigenvalues --- 0.37431 0.38095 0.40410 0.40700 0.41180 Eigenvalues --- 0.42437 0.45038 0.47589 0.56598 0.64018 Eigenvalues --- 0.84729 1.18816 1.195911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D20 D48 1 0.60706 0.57999 -0.12572 -0.12454 0.12285 D18 D83 D12 D73 D45 1 0.11503 -0.11206 0.11037 0.10794 0.10468 RFO step: Lambda0=2.059895735D-06 Lambda=-4.47087054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02622977 RMS(Int)= 0.00032523 Iteration 2 RMS(Cart)= 0.00040169 RMS(Int)= 0.00007824 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 0.00091 0.00000 -0.00071 -0.00068 2.66240 R2 2.81379 0.00030 0.00000 -0.00291 -0.00291 2.81088 R3 2.30643 0.00006 0.00000 0.00058 0.00058 2.30700 R4 2.66389 0.00081 0.00000 -0.00122 -0.00121 2.66268 R5 2.81245 0.00028 0.00000 -0.00228 -0.00230 2.81015 R6 2.30653 -0.00001 0.00000 0.00046 0.00046 2.30699 R7 2.65474 0.00487 0.00000 0.03535 0.03530 2.69004 R8 2.06528 0.00003 0.00000 -0.00207 -0.00207 2.06321 R9 4.10457 -0.00008 0.00000 0.00160 0.00160 4.10617 R10 2.06551 0.00003 0.00000 -0.00196 -0.00196 2.06355 R11 4.09448 -0.00025 0.00000 -0.00257 -0.00260 4.09188 R12 2.64230 -0.00343 0.00000 -0.01473 -0.01469 2.62761 R13 2.63925 0.00005 0.00000 -0.00239 -0.00234 2.63690 R14 2.07704 0.00008 0.00000 0.00106 0.00106 2.07809 R15 2.81607 -0.00004 0.00000 0.00045 0.00048 2.81655 R16 2.08267 -0.00006 0.00000 0.00049 0.00049 2.08316 R17 2.87375 0.00084 0.00000 0.00225 0.00224 2.87600 R18 2.12364 0.00024 0.00000 0.00002 0.00002 2.12366 R19 2.12727 0.00028 0.00000 0.00162 0.00162 2.12889 R20 2.81615 -0.00038 0.00000 -0.00215 -0.00218 2.81397 R21 2.12367 0.00022 0.00000 0.00032 0.00032 2.12399 R22 2.12744 0.00026 0.00000 0.00129 0.00129 2.12874 R23 2.63453 0.00000 0.00000 0.00566 0.00567 2.64020 R24 2.08300 -0.00003 0.00000 -0.00049 -0.00049 2.08251 R25 2.07726 0.00012 0.00000 0.00023 0.00023 2.07750 A1 1.90324 -0.00026 0.00000 0.00358 0.00338 1.90662 A2 2.02685 0.00013 0.00000 -0.00207 -0.00205 2.02481 A3 2.35309 0.00013 0.00000 -0.00149 -0.00147 2.35162 A4 1.88149 0.00124 0.00000 0.00321 0.00300 1.88448 A5 1.90316 -0.00035 0.00000 0.00371 0.00349 1.90666 A6 2.02597 0.00025 0.00000 -0.00116 -0.00110 2.02487 A7 2.35405 0.00011 0.00000 -0.00255 -0.00248 2.35156 A8 1.86870 -0.00021 0.00000 -0.00593 -0.00606 1.86264 A9 2.09634 0.00022 0.00000 0.01345 0.01351 2.10984 A10 1.73941 0.00053 0.00000 -0.00715 -0.00701 1.73241 A11 2.20137 0.00000 0.00000 -0.00607 -0.00597 2.19540 A12 1.87758 -0.00068 0.00000 -0.00558 -0.00584 1.87174 A13 1.56257 0.00018 0.00000 0.01005 0.01006 1.57263 A14 1.86797 -0.00042 0.00000 -0.00535 -0.00534 1.86262 A15 2.09454 0.00027 0.00000 0.01190 0.01195 2.10649 A16 1.73715 0.00079 0.00000 0.01366 0.01368 1.75083 A17 2.19964 0.00019 0.00000 -0.00166 -0.00175 2.19789 A18 1.87674 -0.00048 0.00000 -0.00769 -0.00786 1.86887 A19 1.57283 -0.00025 0.00000 -0.01192 -0.01190 1.56093 A20 2.06219 0.00058 0.00000 -0.00199 -0.00203 2.06016 A21 2.10629 -0.00029 0.00000 0.00247 0.00245 2.10874 A22 2.10328 -0.00028 0.00000 -0.00225 -0.00227 2.10101 A23 1.61811 0.00002 0.00000 -0.00144 -0.00150 1.61661 A24 1.73779 0.00078 0.00000 0.01955 0.01942 1.75720 A25 1.71520 -0.00063 0.00000 -0.02936 -0.02928 1.68591 A26 2.08871 -0.00014 0.00000 0.00334 0.00330 2.09201 A27 2.10111 0.00004 0.00000 -0.00106 -0.00122 2.09989 A28 2.02094 0.00003 0.00000 0.00225 0.00238 2.02332 A29 1.98218 0.00015 0.00000 -0.00352 -0.00355 1.97864 A30 1.92294 0.00010 0.00000 0.00701 0.00702 1.92997 A31 1.87324 -0.00018 0.00000 -0.00206 -0.00207 1.87117 A32 1.91886 -0.00002 0.00000 0.00393 0.00390 1.92276 A33 1.90584 0.00000 0.00000 -0.00201 -0.00198 1.90386 A34 1.85590 -0.00007 0.00000 -0.00367 -0.00367 1.85223 A35 1.98278 -0.00032 0.00000 -0.00373 -0.00381 1.97898 A36 1.92001 0.00019 0.00000 0.00096 0.00098 1.92098 A37 1.90544 0.00001 0.00000 0.00014 0.00016 1.90560 A38 1.92209 0.00016 0.00000 0.00697 0.00699 1.92909 A39 1.87303 0.00010 0.00000 -0.00119 -0.00117 1.87186 A40 1.85551 -0.00013 0.00000 -0.00327 -0.00328 1.85222 A41 1.73405 0.00111 0.00000 0.02646 0.02650 1.76055 A42 1.61663 -0.00039 0.00000 -0.01341 -0.01356 1.60307 A43 1.70842 -0.00048 0.00000 -0.01714 -0.01728 1.69113 A44 2.09213 -0.00068 0.00000 -0.00108 -0.00101 2.09111 A45 2.01929 0.00017 0.00000 0.01016 0.01027 2.02957 A46 2.10413 0.00042 0.00000 -0.00750 -0.00769 2.09644 A47 2.06149 0.00019 0.00000 -0.00246 -0.00259 2.05890 A48 2.10246 -0.00011 0.00000 -0.00077 -0.00085 2.10162 A49 2.10817 -0.00009 0.00000 -0.00017 -0.00024 2.10793 D1 0.01937 -0.00021 0.00000 0.03157 0.03152 0.05089 D2 -3.12260 -0.00013 0.00000 0.04698 0.04695 -3.07565 D3 -0.01207 0.00012 0.00000 -0.01260 -0.01250 -0.02457 D4 -2.67425 0.00002 0.00000 -0.02035 -0.02029 -2.69454 D5 1.93862 -0.00022 0.00000 -0.01717 -0.01730 1.92132 D6 3.13000 0.00002 0.00000 -0.03210 -0.03203 3.09798 D7 0.46782 -0.00008 0.00000 -0.03986 -0.03981 0.42801 D8 -1.20249 -0.00032 0.00000 -0.03668 -0.03683 -1.23932 D9 -0.01924 0.00023 0.00000 -0.03808 -0.03813 -0.05737 D10 3.12256 0.00016 0.00000 -0.05084 -0.05091 3.07165 D11 0.01173 -0.00017 0.00000 0.03023 0.03015 0.04188 D12 2.68219 -0.00016 0.00000 0.03043 0.03041 2.71260 D13 -1.94101 0.00042 0.00000 0.04099 0.04106 -1.89995 D14 -3.13013 -0.00008 0.00000 0.04641 0.04632 -3.08381 D15 -0.45967 -0.00007 0.00000 0.04661 0.04658 -0.41309 D16 1.20032 0.00052 0.00000 0.05717 0.05723 1.25755 D17 0.00020 0.00003 0.00000 -0.01043 -0.01042 -0.01022 D18 2.62522 0.00015 0.00000 0.00263 0.00266 2.62788 D19 -1.85266 -0.00049 0.00000 -0.02042 -0.02038 -1.87304 D20 -2.63374 -0.00005 0.00000 -0.01745 -0.01748 -2.65122 D21 -0.00872 0.00007 0.00000 -0.00439 -0.00440 -0.01312 D22 1.79659 -0.00057 0.00000 -0.02744 -0.02744 1.76915 D23 1.85626 0.00026 0.00000 -0.02328 -0.02317 1.83309 D24 -1.80191 0.00038 0.00000 -0.01022 -0.01009 -1.81199 D25 0.00340 -0.00026 0.00000 -0.03327 -0.03313 -0.02973 D26 0.87097 -0.00004 0.00000 0.02090 0.02087 0.89185 D27 2.98025 -0.00065 0.00000 0.02087 0.02073 3.00098 D28 -1.18511 -0.00036 0.00000 0.00832 0.00841 -1.17670 D29 -1.07480 0.00018 0.00000 0.03201 0.03204 -1.04275 D30 1.03448 -0.00043 0.00000 0.03198 0.03190 1.06638 D31 -3.13088 -0.00014 0.00000 0.01943 0.01958 -3.11130 D32 2.97407 0.00027 0.00000 0.03589 0.03589 3.00996 D33 -1.19984 -0.00034 0.00000 0.03586 0.03575 -1.16409 D34 0.91799 -0.00005 0.00000 0.02330 0.02343 0.94141 D35 -2.98088 0.00025 0.00000 0.02069 0.02080 -2.96007 D36 -0.87420 0.00023 0.00000 0.02683 0.02697 -0.84723 D37 1.18632 0.00030 0.00000 0.02627 0.02622 1.21253 D38 -1.03708 -0.00004 0.00000 0.01804 0.01804 -1.01904 D39 1.06959 -0.00005 0.00000 0.02417 0.02421 1.09381 D40 3.13011 0.00001 0.00000 0.02362 0.02345 -3.12962 D41 1.19927 -0.00006 0.00000 0.00952 0.00964 1.20891 D42 -2.97724 -0.00007 0.00000 0.01566 0.01581 -2.96143 D43 -0.91672 -0.00001 0.00000 0.01510 0.01505 -0.90167 D44 1.19398 0.00073 0.00000 0.01899 0.01888 1.21286 D45 -0.59709 -0.00017 0.00000 -0.00350 -0.00348 -0.60057 D46 2.96079 0.00000 0.00000 -0.01644 -0.01644 2.94435 D47 -1.78657 0.00068 0.00000 0.03159 0.03151 -1.75506 D48 2.70554 -0.00021 0.00000 0.00910 0.00915 2.71470 D49 -0.01976 -0.00004 0.00000 -0.00384 -0.00382 -0.02357 D50 0.00451 -0.00010 0.00000 -0.01420 -0.01422 -0.00972 D51 -2.97906 -0.00003 0.00000 0.00995 0.00996 -2.96910 D52 2.98534 -0.00005 0.00000 -0.02633 -0.02634 2.95900 D53 0.00178 0.00001 0.00000 -0.00217 -0.00216 -0.00038 D54 -1.15363 -0.00025 0.00000 0.00808 0.00816 -1.14547 D55 1.00767 -0.00008 0.00000 0.01609 0.01612 1.02378 D56 3.02134 -0.00022 0.00000 0.01423 0.01426 3.03560 D57 0.56900 0.00021 0.00000 0.01902 0.01908 0.58808 D58 2.73030 0.00037 0.00000 0.02702 0.02703 2.75733 D59 -1.53922 0.00024 0.00000 0.02517 0.02518 -1.51404 D60 -2.97043 0.00005 0.00000 0.03059 0.03065 -2.93978 D61 -0.80913 0.00021 0.00000 0.03859 0.03860 -0.77053 D62 1.20454 0.00008 0.00000 0.03674 0.03675 1.24129 D63 -0.00023 0.00012 0.00000 -0.01410 -0.01410 -0.01433 D64 2.16349 0.00023 0.00000 -0.00693 -0.00695 2.15653 D65 -2.08986 0.00019 0.00000 -0.01025 -0.01027 -2.10012 D66 -2.16374 -0.00011 0.00000 -0.02377 -0.02375 -2.18749 D67 -0.00003 0.00001 0.00000 -0.01660 -0.01660 -0.01662 D68 2.02982 -0.00004 0.00000 -0.01992 -0.01991 2.00991 D69 2.08955 -0.00001 0.00000 -0.02041 -0.02039 2.06915 D70 -2.02992 0.00010 0.00000 -0.01324 -0.01324 -2.04316 D71 -0.00008 0.00006 0.00000 -0.01657 -0.01655 -0.01663 D72 1.15097 0.00012 0.00000 0.00089 0.00075 1.15172 D73 -0.56853 0.00008 0.00000 0.00097 0.00099 -0.56754 D74 2.95750 0.00021 0.00000 -0.00171 -0.00167 2.95583 D75 -1.01162 -0.00001 0.00000 -0.00302 -0.00313 -1.01475 D76 -2.73111 -0.00005 0.00000 -0.00294 -0.00289 -2.73401 D77 0.79492 0.00008 0.00000 -0.00562 -0.00555 0.78936 D78 -3.02427 0.00001 0.00000 -0.00209 -0.00221 -3.02648 D79 1.53942 -0.00003 0.00000 -0.00201 -0.00198 1.53744 D80 -1.21774 0.00010 0.00000 -0.00470 -0.00463 -1.22237 D81 -1.19541 -0.00065 0.00000 -0.00656 -0.00649 -1.20190 D82 1.78762 -0.00072 0.00000 -0.03086 -0.03082 1.75679 D83 0.59102 0.00030 0.00000 0.01609 0.01612 0.60714 D84 -2.70914 0.00023 0.00000 -0.00821 -0.00821 -2.71735 D85 -2.95387 0.00009 0.00000 0.02289 0.02293 -2.93094 D86 0.02916 0.00002 0.00000 -0.00140 -0.00141 0.02775 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.157881 0.001800 NO RMS Displacement 0.026227 0.001200 NO Predicted change in Energy=-2.349505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643198 -1.124834 -0.245857 2 8 0 -2.270194 0.026587 0.269953 3 6 0 -1.628873 1.154214 -0.280072 4 6 0 -0.491257 0.706639 -1.126759 5 6 0 -0.505487 -0.716728 -1.112795 6 1 0 -0.115890 1.333446 -1.938081 7 1 0 -0.154085 -1.368945 -1.915015 8 8 0 -2.108107 2.238365 0.012031 9 8 0 -2.133325 -2.193771 0.082069 10 6 0 2.086956 -0.697144 -0.692421 11 6 0 1.162880 -1.357390 0.109807 12 6 0 0.777384 -0.778895 1.428208 13 6 0 0.763892 0.742919 1.438922 14 6 0 1.157285 1.346699 0.135816 15 6 0 2.090730 0.698150 -0.676613 16 1 0 2.680117 -1.246472 -1.437869 17 1 0 0.997492 -2.440887 -0.008019 18 1 0 -0.220251 -1.177506 1.757964 19 1 0 -0.246800 1.117342 1.757690 20 1 0 0.991340 2.431043 0.030461 21 1 0 2.686803 1.261413 -1.408757 22 1 0 1.526684 -1.145920 2.185164 23 1 0 1.493414 1.114108 2.212854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408884 0.000000 3 C 2.279349 1.409028 0.000000 4 C 2.336075 2.361756 1.487068 0.000000 5 C 1.487454 2.361927 2.335775 1.423506 0.000000 6 H 3.352525 3.350271 2.251718 1.091801 2.244124 7 H 2.250142 3.346568 3.348787 2.245681 1.091984 8 O 3.404960 2.232657 1.220808 2.501445 3.544883 9 O 1.220814 2.232493 3.405088 3.545424 2.501842 10 C 3.781057 4.520476 4.171923 2.967565 2.626377 11 C 2.838072 3.705002 3.775453 2.919843 2.165329 12 C 2.963340 3.358286 3.527776 3.216227 2.847159 13 C 3.481532 3.329459 2.974799 2.856472 3.202054 14 C 3.754577 3.675363 2.823595 2.172892 2.929430 15 C 4.177444 4.512720 3.768380 2.620947 2.988724 16 H 4.486284 5.389148 5.066674 3.737519 3.245670 17 H 2.960035 4.104080 4.460555 3.657167 2.540118 18 H 2.458222 2.804690 3.402164 3.456164 2.921460 19 H 3.315341 2.738107 2.462511 2.923778 3.416198 20 H 4.434118 4.059109 2.931252 2.551631 3.668239 21 H 5.078919 5.377237 4.462116 3.238420 3.767140 22 H 3.994805 4.411246 4.617959 4.298011 3.897493 23 H 4.571264 4.372906 3.995618 3.906144 4.290396 6 7 8 9 10 6 H 0.000000 7 H 2.702759 0.000000 8 O 2.930996 4.532593 0.000000 9 O 4.537875 2.930200 4.432762 0.000000 10 C 3.244610 2.639757 5.168367 4.544282 0.000000 11 C 3.615203 2.415457 4.861931 3.400775 1.390471 12 C 4.073306 3.520360 4.408568 3.505167 2.493738 13 C 3.539334 4.068360 3.538468 4.342703 2.892560 14 C 2.433556 3.646960 3.387207 4.833832 2.393232 15 C 2.619938 3.293284 4.525121 5.175080 1.395389 16 H 3.837166 2.876694 6.096998 5.135836 1.099679 17 H 4.382961 2.472210 5.616097 3.141846 2.167020 18 H 4.469509 3.678560 4.275565 2.738845 3.399755 19 H 3.704397 4.436100 2.787199 4.162951 3.839508 20 H 2.511142 4.420044 3.105484 5.581676 3.392416 21 H 2.853149 3.904577 5.095511 6.115103 2.170000 22 H 5.083940 4.436913 5.421033 4.349330 2.965771 23 H 4.457379 5.091082 4.367897 5.351219 3.474701 11 12 13 14 15 11 C 0.000000 12 C 1.490452 0.000000 13 C 2.517348 1.521912 0.000000 14 C 2.704220 2.516496 1.489091 0.000000 15 C 2.388432 2.887354 2.497597 1.397132 0.000000 16 H 2.170164 3.471804 3.988173 3.394118 2.169894 17 H 1.102362 2.207581 3.504972 3.793682 3.390537 18 H 2.159128 1.123790 2.181366 3.301602 3.845242 19 H 3.290443 2.180189 1.123968 2.157436 3.400823 20 H 3.793145 3.507588 2.210262 1.102016 2.170606 21 H 3.389174 3.982098 3.475010 2.175409 1.099364 22 H 2.117589 1.126561 2.169434 3.247989 3.450871 23 H 3.261957 2.170675 1.126478 2.116877 2.979736 16 17 18 19 20 16 H 0.000000 17 H 2.510443 0.000000 18 H 4.316276 2.489523 0.000000 19 H 4.936198 4.162569 2.295002 0.000000 20 H 4.304890 4.872086 4.180173 2.498423 0.000000 21 H 2.508062 4.303819 4.942409 4.318931 2.512763 22 H 3.803536 2.601353 1.798688 2.906946 4.209988 23 H 4.506482 4.220924 2.897424 1.798757 2.597929 21 22 23 21 H 0.000000 22 H 4.478548 0.000000 23 H 3.816011 2.260442 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 1.417722 1.144790 -0.231216 2 8 0 2.056662 0.011374 0.309225 3 6 0 1.436621 -1.134477 -0.227371 4 6 0 0.300248 -0.717685 -1.091265 5 6 0 0.293792 0.705773 -1.101023 6 1 0 -0.058784 -1.363302 -1.895196 7 1 0 -0.059832 1.339368 -1.917072 8 8 0 1.928842 -2.206515 0.086994 9 8 0 1.889417 2.226069 0.082994 10 6 0 -2.301740 0.655358 -0.702864 11 6 0 -1.394480 1.342261 0.096169 12 6 0 -1.012430 0.791449 1.427368 13 6 0 -0.977055 -0.729619 1.463689 14 6 0 -1.350061 -1.360652 0.167519 15 6 0 -2.285501 -0.739387 -0.663719 16 1 0 -2.896108 1.183505 -1.462523 17 1 0 -1.243716 2.425947 -0.038352 18 1 0 -0.023634 1.209999 1.759034 19 1 0 0.036059 -1.083905 1.797432 20 1 0 -1.167539 -2.444061 0.081786 21 1 0 -2.866829 -1.323380 -1.391463 22 1 0 -1.773667 1.160035 2.171547 23 1 0 -1.708006 -1.098495 2.237378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170694 0.8761825 0.6743052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1621016982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499850861139E-01 A.U. after 19 cycles Convg = 0.4239D-08 -V/T = 0.9997 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 0.000358969 -0.000455199 -0.000798411 2 8 -0.000673824 -0.000011605 -0.000669236 3 6 0.000776518 0.000561205 -0.000369666 4 6 -0.000176304 -0.012231870 0.002166292 5 6 0.001104363 0.012393908 0.001828614 6 1 -0.000464950 -0.000074980 -0.000117761 7 1 -0.000514504 0.000319203 -0.000389220 8 8 0.000665877 -0.000033685 0.000655730 9 8 0.000700038 0.000055150 0.000650701 10 6 0.004149849 0.002381360 -0.002650162 11 6 -0.005498432 -0.003822038 0.002546703 12 6 0.000566455 -0.000286943 -0.000137840 13 6 -0.000065040 0.000325116 -0.000084457 14 6 -0.000126962 -0.000335318 -0.003143951 15 6 -0.001132713 0.001183942 0.000527877 16 1 0.000292366 -0.000036657 0.000172555 17 1 0.000309084 -0.000413040 0.000708633 18 1 -0.000303461 0.000139094 -0.000994410 19 1 -0.000304283 -0.000004684 -0.000934099 20 1 0.000114151 0.000271656 0.000850787 21 1 0.000232414 0.000202209 0.000321225 22 1 -0.000027687 -0.000018121 -0.000087987 23 1 0.000018074 -0.000108701 -0.000051918 ------------------------------------------------------------------- Cartesian Forces: Max 0.012393908 RMS 0.002457553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009438222 RMS 0.001088682 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.06799 -0.00996 0.00128 0.00406 0.00904 Eigenvalues --- 0.01080 0.01405 0.01485 0.01878 0.02076 Eigenvalues --- 0.02227 0.02306 0.02801 0.02876 0.03027 Eigenvalues --- 0.03109 0.03152 0.03388 0.03741 0.03762 Eigenvalues --- 0.03853 0.03995 0.04054 0.04252 0.04742 Eigenvalues --- 0.04959 0.06565 0.07414 0.08679 0.08736 Eigenvalues --- 0.09918 0.09947 0.09991 0.10936 0.11816 Eigenvalues --- 0.14182 0.15420 0.16342 0.17784 0.20582 Eigenvalues --- 0.28652 0.29172 0.29764 0.30435 0.31804 Eigenvalues --- 0.32945 0.33287 0.33333 0.35069 0.37051 Eigenvalues --- 0.37475 0.38130 0.40410 0.40700 0.41162 Eigenvalues --- 0.42452 0.45038 0.47589 0.56763 0.63996 Eigenvalues --- 0.84736 1.18814 1.195961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D84 D48 D20 1 0.61013 0.57982 -0.12414 0.12093 -0.12057 D83 D18 D73 D57 D45 1 -0.11393 0.11367 0.10725 -0.10624 0.10494 RFO step: Lambda0=4.819813223D-06 Lambda=-1.00943417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03757586 RMS(Int)= 0.00061922 Iteration 2 RMS(Cart)= 0.00075768 RMS(Int)= 0.00014086 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00014086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 -0.00065 0.00000 0.00271 0.00279 2.66519 R2 2.81088 -0.00049 0.00000 0.00084 0.00086 2.81174 R3 2.30700 -0.00015 0.00000 -0.00054 -0.00054 2.30647 R4 2.66268 -0.00064 0.00000 0.00211 0.00214 2.66482 R5 2.81015 -0.00047 0.00000 0.00062 0.00056 2.81072 R6 2.30699 -0.00013 0.00000 -0.00061 -0.00061 2.30638 R7 2.69004 -0.00944 0.00000 -0.03889 -0.03904 2.65100 R8 2.06321 -0.00012 0.00000 0.00120 0.00120 2.06441 R9 4.10617 -0.00126 0.00000 -0.01202 -0.01197 4.09420 R10 2.06355 -0.00007 0.00000 0.00158 0.00158 2.06513 R11 4.09188 -0.00076 0.00000 0.01156 0.01146 4.10334 R12 2.62761 0.00500 0.00000 0.01581 0.01580 2.64341 R13 2.63690 -0.00003 0.00000 -0.00052 -0.00035 2.63655 R14 2.07809 0.00006 0.00000 -0.00053 -0.00053 2.07756 R15 2.81655 -0.00154 0.00000 -0.00315 -0.00317 2.81338 R16 2.08316 0.00028 0.00000 -0.00015 -0.00015 2.08301 R17 2.87600 0.00004 0.00000 0.00189 0.00182 2.87782 R18 2.12366 -0.00007 0.00000 -0.00022 -0.00022 2.12344 R19 2.12889 -0.00007 0.00000 0.00062 0.00062 2.12951 R20 2.81397 -0.00056 0.00000 0.00011 0.00006 2.81404 R21 2.12399 0.00001 0.00000 0.00023 0.00023 2.12422 R22 2.12874 -0.00006 0.00000 0.00016 0.00016 2.12890 R23 2.64020 -0.00127 0.00000 -0.00558 -0.00541 2.63478 R24 2.08251 0.00017 0.00000 0.00116 0.00116 2.08367 R25 2.07750 0.00002 0.00000 0.00056 0.00056 2.07805 A1 1.90662 -0.00019 0.00000 -0.00495 -0.00522 1.90140 A2 2.02481 0.00020 0.00000 0.00217 0.00228 2.02709 A3 2.35162 -0.00001 0.00000 0.00260 0.00271 2.35433 A4 1.88448 -0.00181 0.00000 -0.00492 -0.00522 1.87927 A5 1.90666 -0.00017 0.00000 -0.00564 -0.00601 1.90065 A6 2.02487 0.00017 0.00000 0.00327 0.00344 2.02831 A7 2.35156 0.00000 0.00000 0.00225 0.00240 2.35397 A8 1.86264 0.00106 0.00000 0.00677 0.00662 1.86926 A9 2.10984 -0.00044 0.00000 -0.00078 -0.00074 2.10911 A10 1.73241 -0.00154 0.00000 -0.03468 -0.03436 1.69804 A11 2.19540 -0.00045 0.00000 0.00118 0.00114 2.19654 A12 1.87174 0.00118 0.00000 0.00517 0.00479 1.87653 A13 1.57263 -0.00015 0.00000 0.01125 0.01133 1.58396 A14 1.86262 0.00111 0.00000 0.00601 0.00599 1.86861 A15 2.10649 -0.00036 0.00000 -0.00325 -0.00335 2.10314 A16 1.75083 -0.00195 0.00000 -0.00889 -0.00864 1.74220 A17 2.19789 -0.00073 0.00000 0.00467 0.00467 2.20256 A18 1.86887 0.00133 0.00000 0.00559 0.00513 1.87401 A19 1.56093 0.00032 0.00000 -0.01162 -0.01146 1.54947 A20 2.06016 -0.00098 0.00000 0.00060 0.00036 2.06052 A21 2.10874 0.00055 0.00000 -0.00270 -0.00261 2.10613 A22 2.10101 0.00034 0.00000 0.00041 0.00049 2.10150 A23 1.61661 0.00070 0.00000 0.02446 0.02399 1.64061 A24 1.75720 -0.00215 0.00000 -0.02618 -0.02606 1.73114 A25 1.68591 0.00126 0.00000 -0.00287 -0.00281 1.68310 A26 2.09201 -0.00005 0.00000 -0.00946 -0.00930 2.08271 A27 2.09989 0.00013 0.00000 0.00970 0.00975 2.10964 A28 2.02332 -0.00002 0.00000 0.00141 0.00122 2.02454 A29 1.97864 -0.00026 0.00000 -0.00110 -0.00126 1.97737 A30 1.92997 -0.00054 0.00000 -0.00119 -0.00112 1.92884 A31 1.87117 0.00032 0.00000 0.00011 0.00013 1.87130 A32 1.92276 0.00020 0.00000 0.00278 0.00277 1.92554 A33 1.90386 0.00011 0.00000 -0.00355 -0.00344 1.90041 A34 1.85223 0.00022 0.00000 0.00309 0.00307 1.85530 A35 1.97898 0.00047 0.00000 0.00336 0.00319 1.98217 A36 1.92098 -0.00009 0.00000 0.00230 0.00231 1.92329 A37 1.90560 -0.00006 0.00000 -0.00445 -0.00435 1.90126 A38 1.92909 -0.00066 0.00000 -0.00686 -0.00682 1.92227 A39 1.87186 0.00001 0.00000 0.00219 0.00226 1.87411 A40 1.85222 0.00033 0.00000 0.00346 0.00344 1.85566 A41 1.76055 -0.00267 0.00000 -0.01734 -0.01758 1.74297 A42 1.60307 0.00159 0.00000 0.01660 0.01660 1.61967 A43 1.69113 0.00101 0.00000 0.00173 0.00168 1.69281 A44 2.09111 0.00071 0.00000 -0.00085 -0.00078 2.09034 A45 2.02957 -0.00031 0.00000 -0.01031 -0.01035 2.01921 A46 2.09644 -0.00039 0.00000 0.01100 0.01098 2.10742 A47 2.05890 0.00013 0.00000 0.00056 0.00049 2.05938 A48 2.10162 0.00006 0.00000 -0.00049 -0.00051 2.10111 A49 2.10793 -0.00022 0.00000 -0.00219 -0.00219 2.10574 D1 0.05089 -0.00001 0.00000 0.03527 0.03519 0.08608 D2 -3.07565 -0.00019 0.00000 0.04511 0.04491 -3.03074 D3 -0.02457 -0.00014 0.00000 -0.01118 -0.01120 -0.03577 D4 -2.69454 -0.00002 0.00000 -0.02674 -0.02677 -2.72131 D5 1.92132 0.00088 0.00000 -0.00670 -0.00717 1.91416 D6 3.09798 0.00008 0.00000 -0.02365 -0.02356 3.07442 D7 0.42801 0.00021 0.00000 -0.03922 -0.03913 0.38888 D8 -1.23932 0.00111 0.00000 -0.01918 -0.01952 -1.25884 D9 -0.05737 0.00013 0.00000 -0.04546 -0.04520 -0.10257 D10 3.07165 0.00019 0.00000 -0.05345 -0.05316 3.01849 D11 0.04188 -0.00013 0.00000 0.03870 0.03872 0.08059 D12 2.71260 0.00011 0.00000 0.05274 0.05272 2.76532 D13 -1.89995 -0.00112 0.00000 0.04450 0.04486 -1.85508 D14 -3.08381 -0.00020 0.00000 0.04882 0.04880 -3.03501 D15 -0.41309 0.00004 0.00000 0.06287 0.06281 -0.35028 D16 1.25755 -0.00120 0.00000 0.05462 0.05494 1.31250 D17 -0.01022 0.00016 0.00000 -0.01627 -0.01631 -0.02653 D18 2.62788 0.00020 0.00000 -0.00239 -0.00236 2.62552 D19 -1.87304 0.00136 0.00000 -0.01104 -0.01118 -1.88422 D20 -2.65122 -0.00012 0.00000 -0.03065 -0.03068 -2.68190 D21 -0.01312 -0.00009 0.00000 -0.01676 -0.01673 -0.02985 D22 1.76915 0.00107 0.00000 -0.02541 -0.02556 1.74359 D23 1.83309 -0.00066 0.00000 -0.05032 -0.05024 1.78285 D24 -1.81199 -0.00063 0.00000 -0.03644 -0.03629 -1.84828 D25 -0.02973 0.00053 0.00000 -0.04509 -0.04511 -0.07484 D26 0.89185 0.00020 0.00000 0.02748 0.02742 0.91926 D27 3.00098 0.00091 0.00000 0.02799 0.02780 3.02878 D28 -1.17670 0.00088 0.00000 0.04197 0.04191 -1.13479 D29 -1.04275 -0.00068 0.00000 0.03227 0.03232 -1.01043 D30 1.06638 0.00003 0.00000 0.03279 0.03271 1.09909 D31 -3.11130 -0.00001 0.00000 0.04677 0.04682 -3.06448 D32 3.00996 -0.00043 0.00000 0.02532 0.02531 3.03527 D33 -1.16409 0.00028 0.00000 0.02583 0.02570 -1.13840 D34 0.94141 0.00025 0.00000 0.03982 0.03980 0.98121 D35 -2.96007 -0.00030 0.00000 0.04775 0.04803 -2.91205 D36 -0.84723 -0.00053 0.00000 0.03968 0.03969 -0.80754 D37 1.21253 -0.00070 0.00000 0.03430 0.03446 1.24699 D38 -1.01904 0.00055 0.00000 0.05251 0.05270 -0.96634 D39 1.09381 0.00032 0.00000 0.04444 0.04436 1.13817 D40 -3.12962 0.00015 0.00000 0.03906 0.03913 -3.09049 D41 1.20891 0.00020 0.00000 0.05434 0.05447 1.26338 D42 -2.96143 -0.00004 0.00000 0.04627 0.04613 -2.91530 D43 -0.90167 -0.00021 0.00000 0.04089 0.04090 -0.86077 D44 1.21286 -0.00220 0.00000 -0.02246 -0.02272 1.19013 D45 -0.60057 -0.00010 0.00000 -0.00482 -0.00485 -0.60542 D46 2.94435 -0.00029 0.00000 -0.00978 -0.00986 2.93449 D47 -1.75506 -0.00167 0.00000 -0.01158 -0.01174 -1.76681 D48 2.71470 0.00043 0.00000 0.00606 0.00613 2.72083 D49 -0.02357 0.00024 0.00000 0.00110 0.00113 -0.02245 D50 -0.00972 0.00018 0.00000 -0.01028 -0.01023 -0.01995 D51 -2.96910 0.00037 0.00000 0.00292 0.00302 -2.96608 D52 2.95900 -0.00032 0.00000 -0.02143 -0.02150 2.93750 D53 -0.00038 -0.00014 0.00000 -0.00823 -0.00825 -0.00863 D54 -1.14547 0.00036 0.00000 0.01364 0.01389 -1.13158 D55 1.02378 0.00000 0.00000 0.01556 0.01573 1.03952 D56 3.03560 0.00016 0.00000 0.01868 0.01887 3.05447 D57 0.58808 -0.00014 0.00000 0.02395 0.02392 0.61200 D58 2.75733 -0.00050 0.00000 0.02587 0.02576 2.78309 D59 -1.51404 -0.00034 0.00000 0.02898 0.02890 -1.48514 D60 -2.93978 0.00008 0.00000 0.03070 0.03076 -2.90902 D61 -0.77053 -0.00028 0.00000 0.03262 0.03260 -0.73793 D62 1.24129 -0.00012 0.00000 0.03574 0.03574 1.27703 D63 -0.01433 -0.00012 0.00000 -0.02915 -0.02912 -0.04345 D64 2.15653 -0.00071 0.00000 -0.03392 -0.03395 2.12258 D65 -2.10012 -0.00040 0.00000 -0.03100 -0.03101 -2.13113 D66 -2.18749 0.00063 0.00000 -0.02892 -0.02885 -2.21634 D67 -0.01662 0.00004 0.00000 -0.03368 -0.03368 -0.05031 D68 2.00991 0.00035 0.00000 -0.03077 -0.03074 1.97917 D69 2.06915 0.00019 0.00000 -0.03217 -0.03212 2.03703 D70 -2.04316 -0.00040 0.00000 -0.03693 -0.03696 -2.08012 D71 -0.01663 -0.00009 0.00000 -0.03402 -0.03402 -0.05065 D72 1.15172 0.00008 0.00000 0.02263 0.02246 1.17418 D73 -0.56754 -0.00039 0.00000 0.01374 0.01368 -0.55385 D74 2.95583 -0.00032 0.00000 0.01180 0.01173 2.96756 D75 -1.01475 0.00035 0.00000 0.02242 0.02233 -0.99241 D76 -2.73401 -0.00011 0.00000 0.01352 0.01356 -2.72044 D77 0.78936 -0.00005 0.00000 0.01158 0.01161 0.80097 D78 -3.02648 0.00030 0.00000 0.02065 0.02054 -3.00595 D79 1.53744 -0.00017 0.00000 0.01175 0.01177 1.54921 D80 -1.22237 -0.00010 0.00000 0.00981 0.00981 -1.21256 D81 -1.20190 0.00184 0.00000 0.01614 0.01639 -1.18551 D82 1.75679 0.00169 0.00000 0.00308 0.00328 1.76007 D83 0.60714 -0.00019 0.00000 0.00569 0.00568 0.61282 D84 -2.71735 -0.00035 0.00000 -0.00736 -0.00742 -2.72477 D85 -2.93094 -0.00023 0.00000 0.00291 0.00290 -2.92804 D86 0.02775 -0.00039 0.00000 -0.01015 -0.01020 0.01755 Item Value Threshold Converged? Maximum Force 0.009438 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.145630 0.001800 NO RMS Displacement 0.037554 0.001200 NO Predicted change in Energy=-1.063869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631277 -1.096637 -0.187451 2 8 0 -2.215769 0.073336 0.340414 3 6 0 -1.600254 1.178263 -0.283150 4 6 0 -0.486615 0.689515 -1.139418 5 6 0 -0.519807 -0.712357 -1.098953 6 1 0 -0.105681 1.296992 -1.963603 7 1 0 -0.194881 -1.388818 -1.893356 8 8 0 -2.081879 2.272682 -0.038479 9 8 0 -2.135024 -2.152957 0.159133 10 6 0 2.112794 -0.683564 -0.693995 11 6 0 1.176155 -1.367035 0.088505 12 6 0 0.775796 -0.802055 1.406443 13 6 0 0.725804 0.719946 1.419113 14 6 0 1.143136 1.340169 0.131226 15 6 0 2.102576 0.711214 -0.661156 16 1 0 2.715507 -1.218157 -1.442073 17 1 0 1.009742 -2.448571 -0.044209 18 1 0 -0.211224 -1.227729 1.733917 19 1 0 -0.303356 1.072087 1.702675 20 1 0 0.959509 2.423631 0.040771 21 1 0 2.703745 1.288882 -1.378195 22 1 0 1.536127 -1.148339 2.162656 23 1 0 1.422386 1.101934 2.217865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410358 0.000000 3 C 2.277122 1.410161 0.000000 4 C 2.325259 2.357870 1.487367 0.000000 5 C 1.487909 2.359105 2.325369 1.402848 0.000000 6 H 3.348375 3.355338 2.252058 1.092438 2.226343 7 H 2.249158 3.348374 3.340319 2.230021 1.092818 8 O 3.402579 2.235757 1.220484 2.502670 3.532015 9 O 1.220530 2.235121 3.402737 3.533147 2.503404 10 C 3.800695 4.514350 4.173957 2.973327 2.663721 11 C 2.833891 3.693680 3.784853 2.915818 2.171393 12 C 2.901943 3.294266 3.524485 3.209341 2.821993 13 C 3.381841 3.199147 2.918612 2.831425 3.153363 14 C 3.706337 3.595951 2.779228 2.166558 2.914031 15 C 4.175449 4.478630 3.751262 2.633080 3.015810 16 H 4.525856 5.400250 5.070673 3.739572 3.292541 17 H 2.970391 4.112404 4.474717 3.645017 2.542921 18 H 2.392779 2.766374 3.433185 3.465216 2.895857 19 H 3.168487 2.551584 2.374177 2.873576 3.328695 20 H 4.376818 3.961825 2.865005 2.547799 3.649899 21 H 5.089301 5.350961 4.442495 3.254942 3.804500 22 H 3.944378 4.346237 4.607812 4.286360 3.880083 23 H 4.465883 4.221257 3.923934 3.884034 4.250300 6 7 8 9 10 6 H 0.000000 7 H 2.688209 0.000000 8 O 2.926334 4.517512 0.000000 9 O 4.530606 2.925879 4.430368 0.000000 10 C 3.233596 2.694664 5.173430 4.575030 0.000000 11 C 3.598790 2.409976 4.886558 3.403905 1.398832 12 C 4.066965 3.489294 4.439382 3.442904 2.492678 13 C 3.530880 4.033236 3.524010 4.245640 2.891160 14 C 2.439204 3.651929 3.361413 4.790515 2.390966 15 C 2.629810 3.347649 4.509498 5.180116 1.395202 16 H 3.815373 2.950108 6.096799 5.192818 1.099397 17 H 4.354019 2.448170 5.643437 3.165167 2.180412 18 H 4.478505 3.630885 4.346679 2.652734 3.404693 19 H 3.678484 4.358813 2.763365 4.017268 3.829376 20 H 2.534059 4.428117 3.046163 5.525875 3.394791 21 H 2.869781 3.979635 5.066053 6.133785 2.169769 22 H 5.069634 4.416497 5.444111 4.301245 2.951104 23 H 4.456199 5.071640 4.329158 5.242886 3.484766 11 12 13 14 15 11 C 0.000000 12 C 1.488774 0.000000 13 C 2.515715 1.522875 0.000000 14 C 2.707741 2.519968 1.489126 0.000000 15 C 2.395697 2.885359 2.494614 1.394266 0.000000 16 H 2.175877 3.471263 3.987675 3.390082 2.169791 17 H 1.102283 2.206838 3.501633 3.795144 3.399875 18 H 2.156759 1.123675 2.184161 3.316174 3.853511 19 H 3.277776 2.182827 1.124091 2.152593 3.392113 20 H 3.797151 3.507686 2.203857 1.102629 2.175241 21 H 3.396857 3.980354 3.472877 2.171747 1.099659 22 H 2.116485 1.126887 2.167941 3.236328 3.428224 23 H 3.269650 2.168331 1.126564 2.118679 2.983971 16 17 18 19 20 16 H 0.000000 17 H 2.525387 0.000000 18 H 4.318884 2.478497 0.000000 19 H 4.924246 4.143774 2.301873 0.000000 20 H 4.306388 4.873202 4.191633 2.486649 0.000000 21 H 2.507881 4.314826 4.951325 4.310617 2.518626 22 H 3.793400 2.614945 1.800932 2.919859 4.194503 23 H 4.522183 4.230052 2.886211 1.801249 2.588606 21 22 23 21 H 0.000000 22 H 4.454325 0.000000 23 H 3.822104 2.253822 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 1.379001 1.156231 -0.244445 2 8 0 2.015571 0.040208 0.337260 3 6 0 1.441798 -1.119920 -0.222597 4 6 0 0.302374 -0.722403 -1.092052 5 6 0 0.277599 0.679860 -1.124136 6 1 0 -0.059211 -1.386931 -1.880137 7 1 0 -0.081147 1.300303 -1.949122 8 8 0 1.970313 -2.179464 0.073412 9 8 0 1.841032 2.248908 0.042396 10 6 0 -2.348397 0.563920 -0.692725 11 6 0 -1.435074 1.324954 0.044432 12 6 0 -1.001637 0.845988 1.385764 13 6 0 -0.888359 -0.669968 1.476288 14 6 0 -1.289285 -1.372747 0.226146 15 6 0 -2.279990 -0.825680 -0.588225 16 1 0 -2.978437 1.033791 -1.461455 17 1 0 -1.314747 2.404081 -0.145393 18 1 0 -0.030708 1.328273 1.681305 19 1 0 0.156657 -0.964339 1.767610 20 1 0 -1.061492 -2.450977 0.189813 21 1 0 -2.862042 -1.463962 -1.268711 22 1 0 -1.769961 1.199464 2.130484 23 1 0 -1.562412 -1.038342 2.300363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235483 0.8860390 0.6790345 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2581492289 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.496501457859E-01 A.U. after 15 cycles Convg = 0.5677D-08 -V/T = 0.9997 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 -0.001696316 -0.000608521 -0.000601248 2 8 -0.002301399 -0.000277607 -0.002016753 3 6 -0.001198830 0.001003020 0.000155999 4 6 -0.000462617 0.006178640 -0.001317496 5 6 0.001916059 -0.006675979 -0.000361534 6 1 -0.000265786 0.000551468 -0.000024173 7 1 -0.000172210 0.000019313 -0.000142101 8 8 0.000948412 -0.000086708 0.001083460 9 8 0.000879235 0.000116568 0.000999936 10 6 -0.004266909 -0.005138043 0.001924244 11 6 0.002966385 0.001809436 -0.002394524 12 6 0.001241461 0.000555087 0.000773415 13 6 0.000435788 -0.000196973 0.001114338 14 6 0.000944446 0.001174828 0.000556062 15 6 -0.001786331 0.001508804 -0.001446752 16 1 0.000484444 -0.000119433 0.000555946 17 1 0.001208673 0.000218886 0.000140085 18 1 0.000084313 0.000367624 0.000076621 19 1 0.000281475 -0.000324787 0.000760759 20 1 0.000738859 0.000010610 -0.000053886 21 1 0.000558593 0.000018478 0.000405352 22 1 -0.000321635 -0.000201976 -0.000025198 23 1 -0.000216108 0.000097266 -0.000162552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006675979 RMS 0.001671300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006414311 RMS 0.000919834 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.06829 -0.00687 0.00131 0.00613 0.00908 Eigenvalues --- 0.01085 0.01403 0.01487 0.01893 0.02126 Eigenvalues --- 0.02256 0.02304 0.02802 0.02927 0.03059 Eigenvalues --- 0.03121 0.03216 0.03387 0.03735 0.03754 Eigenvalues --- 0.03857 0.03995 0.04049 0.04273 0.04726 Eigenvalues --- 0.04993 0.06687 0.07418 0.08679 0.08813 Eigenvalues --- 0.09893 0.09943 0.09978 0.10902 0.11831 Eigenvalues --- 0.14188 0.15395 0.16537 0.17775 0.21164 Eigenvalues --- 0.28690 0.29192 0.29744 0.30835 0.31901 Eigenvalues --- 0.32979 0.33287 0.33633 0.35083 0.37064 Eigenvalues --- 0.37493 0.38185 0.40410 0.40700 0.41118 Eigenvalues --- 0.42473 0.45038 0.47598 0.56974 0.64054 Eigenvalues --- 0.84707 1.18810 1.195961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60734 0.58052 -0.12751 -0.12506 0.12102 D12 D18 D83 D73 D15 1 0.11791 0.11231 -0.11103 0.11051 0.10929 RFO step: Lambda0=1.763400246D-05 Lambda=-6.87987230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03539531 RMS(Int)= 0.00050479 Iteration 2 RMS(Cart)= 0.00065261 RMS(Int)= 0.00012748 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00012748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66519 0.00074 0.00000 -0.00070 -0.00065 2.66454 R2 2.81174 0.00105 0.00000 -0.00048 -0.00045 2.81129 R3 2.30647 -0.00018 0.00000 -0.00003 -0.00003 2.30644 R4 2.66482 0.00085 0.00000 -0.00075 -0.00075 2.66407 R5 2.81072 0.00113 0.00000 0.00063 0.00059 2.81130 R6 2.30638 -0.00023 0.00000 0.00012 0.00012 2.30650 R7 2.65100 0.00641 0.00000 -0.00281 -0.00293 2.64807 R8 2.06441 0.00023 0.00000 0.00060 0.00060 2.06501 R9 4.09420 0.00160 0.00000 0.00521 0.00517 4.09937 R10 2.06513 0.00004 0.00000 0.00004 0.00004 2.06516 R11 4.10334 0.00144 0.00000 -0.00012 -0.00013 4.10320 R12 2.64341 -0.00501 0.00000 0.00149 0.00150 2.64491 R13 2.63655 0.00241 0.00000 0.00023 0.00027 2.63682 R14 2.07756 -0.00005 0.00000 -0.00017 -0.00017 2.07739 R15 2.81338 0.00110 0.00000 -0.00050 -0.00048 2.81290 R16 2.08301 -0.00041 0.00000 0.00029 0.00029 2.08330 R17 2.87782 0.00004 0.00000 -0.00004 0.00000 2.87782 R18 2.12344 -0.00019 0.00000 0.00083 0.00083 2.12427 R19 2.12951 -0.00017 0.00000 -0.00059 -0.00059 2.12892 R20 2.81404 0.00118 0.00000 -0.00025 -0.00023 2.81381 R21 2.12422 -0.00017 0.00000 0.00020 0.00020 2.12442 R22 2.12890 -0.00022 0.00000 -0.00003 -0.00003 2.12886 R23 2.63478 -0.00015 0.00000 -0.00109 -0.00107 2.63372 R24 2.08367 -0.00011 0.00000 0.00015 0.00015 2.08382 R25 2.07805 0.00005 0.00000 -0.00021 -0.00021 2.07784 A1 1.90140 0.00030 0.00000 0.00025 0.00011 1.90151 A2 2.02709 -0.00022 0.00000 -0.00002 0.00001 2.02709 A3 2.35433 -0.00008 0.00000 0.00015 0.00017 2.35450 A4 1.87927 0.00126 0.00000 0.00091 0.00073 1.88000 A5 1.90065 -0.00004 0.00000 0.00130 0.00105 1.90170 A6 2.02831 -0.00005 0.00000 -0.00097 -0.00088 2.02743 A7 2.35397 0.00009 0.00000 -0.00005 0.00004 2.35400 A8 1.86926 -0.00046 0.00000 0.00025 0.00012 1.86938 A9 2.10911 -0.00020 0.00000 -0.00284 -0.00284 2.10627 A10 1.69804 0.00139 0.00000 0.01299 0.01329 1.71133 A11 2.19654 0.00068 0.00000 -0.00113 -0.00101 2.19553 A12 1.87653 -0.00097 0.00000 0.00156 0.00100 1.87752 A13 1.58396 -0.00034 0.00000 -0.00560 -0.00541 1.57855 A14 1.86861 -0.00094 0.00000 0.00119 0.00116 1.86978 A15 2.10314 -0.00010 0.00000 0.00136 0.00140 2.10455 A16 1.74220 0.00170 0.00000 -0.01778 -0.01754 1.72465 A17 2.20256 0.00081 0.00000 -0.00428 -0.00427 2.19829 A18 1.87401 -0.00054 0.00000 0.00331 0.00277 1.87678 A19 1.54947 -0.00049 0.00000 0.01539 0.01563 1.56510 A20 2.06052 0.00068 0.00000 0.00059 0.00049 2.06101 A21 2.10613 -0.00039 0.00000 -0.00042 -0.00037 2.10576 A22 2.10150 -0.00017 0.00000 0.00033 0.00037 2.10187 A23 1.64061 -0.00088 0.00000 -0.00299 -0.00303 1.63757 A24 1.73114 0.00174 0.00000 -0.01002 -0.01019 1.72095 A25 1.68310 -0.00017 0.00000 0.01283 0.01300 1.69610 A26 2.08271 -0.00012 0.00000 0.00505 0.00499 2.08770 A27 2.10964 -0.00040 0.00000 0.00102 0.00103 2.11067 A28 2.02454 0.00027 0.00000 -0.00596 -0.00589 2.01865 A29 1.97737 0.00058 0.00000 0.00284 0.00261 1.97999 A30 1.92884 0.00022 0.00000 -0.00546 -0.00539 1.92345 A31 1.87130 -0.00041 0.00000 0.00312 0.00317 1.87447 A32 1.92554 -0.00044 0.00000 -0.00256 -0.00255 1.92298 A33 1.90041 0.00000 0.00000 0.00182 0.00194 1.90235 A34 1.85530 0.00002 0.00000 0.00040 0.00038 1.85568 A35 1.98217 -0.00038 0.00000 0.00039 0.00016 1.98233 A36 1.92329 -0.00008 0.00000 -0.00066 -0.00065 1.92264 A37 1.90126 0.00008 0.00000 0.00067 0.00080 1.90206 A38 1.92227 0.00056 0.00000 -0.00127 -0.00120 1.92107 A39 1.87411 0.00007 0.00000 -0.00045 -0.00038 1.87373 A40 1.85566 -0.00025 0.00000 0.00144 0.00140 1.85707 A41 1.74297 0.00218 0.00000 -0.01659 -0.01675 1.72623 A42 1.61967 -0.00143 0.00000 0.01296 0.01285 1.63252 A43 1.69281 -0.00034 0.00000 0.00468 0.00483 1.69764 A44 2.09034 -0.00077 0.00000 0.00007 0.00012 2.09045 A45 2.01921 0.00019 0.00000 -0.00175 -0.00171 2.01750 A46 2.10742 0.00045 0.00000 0.00112 0.00106 2.10848 A47 2.05938 -0.00005 0.00000 0.00195 0.00184 2.06123 A48 2.10111 0.00005 0.00000 0.00026 0.00026 2.10137 A49 2.10574 0.00016 0.00000 -0.00023 -0.00020 2.10554 D1 0.08608 -0.00085 0.00000 -0.02444 -0.02456 0.06151 D2 -3.03074 -0.00093 0.00000 -0.03768 -0.03785 -3.06859 D3 -0.03577 0.00037 0.00000 0.00280 0.00287 -0.03290 D4 -2.72131 0.00060 0.00000 0.00741 0.00742 -2.71389 D5 1.91416 0.00017 0.00000 -0.00033 -0.00071 1.91345 D6 3.07442 0.00047 0.00000 0.01958 0.01971 3.09413 D7 0.38888 0.00070 0.00000 0.02419 0.02426 0.41314 D8 -1.25884 0.00027 0.00000 0.01645 0.01612 -1.24271 D9 -0.10257 0.00104 0.00000 0.03612 0.03624 -0.06633 D10 3.01849 0.00096 0.00000 0.04726 0.04743 3.06593 D11 0.08059 -0.00092 0.00000 -0.03455 -0.03463 0.04596 D12 2.76532 -0.00069 0.00000 -0.04203 -0.04200 2.72332 D13 -1.85508 -0.00028 0.00000 -0.04121 -0.04081 -1.89590 D14 -3.03501 -0.00081 0.00000 -0.04864 -0.04879 -3.08380 D15 -0.35028 -0.00058 0.00000 -0.05612 -0.05616 -0.40644 D16 1.31250 -0.00017 0.00000 -0.05530 -0.05497 1.25753 D17 -0.02653 0.00032 0.00000 0.01880 0.01880 -0.00773 D18 2.62552 -0.00028 0.00000 0.01590 0.01598 2.64150 D19 -1.88422 -0.00098 0.00000 0.03697 0.03693 -1.84729 D20 -2.68190 0.00040 0.00000 0.02731 0.02725 -2.65465 D21 -0.02985 -0.00020 0.00000 0.02440 0.02442 -0.00543 D22 1.74359 -0.00090 0.00000 0.04547 0.04537 1.78897 D23 1.78285 0.00131 0.00000 0.03406 0.03415 1.81701 D24 -1.84828 0.00071 0.00000 0.03116 0.03133 -1.81695 D25 -0.07484 0.00001 0.00000 0.05223 0.05228 -0.02256 D26 0.91926 0.00029 0.00000 -0.04317 -0.04314 0.87613 D27 3.02878 -0.00049 0.00000 -0.04276 -0.04285 2.98593 D28 -1.13479 -0.00032 0.00000 -0.03876 -0.03877 -1.17356 D29 -1.01043 0.00050 0.00000 -0.04884 -0.04870 -1.05913 D30 1.09909 -0.00028 0.00000 -0.04843 -0.04842 1.05067 D31 -3.06448 -0.00011 0.00000 -0.04442 -0.04433 -3.10882 D32 3.03527 0.00016 0.00000 -0.04573 -0.04566 2.98961 D33 -1.13840 -0.00062 0.00000 -0.04532 -0.04537 -1.18377 D34 0.98121 -0.00045 0.00000 -0.04131 -0.04129 0.93993 D35 -2.91205 -0.00040 0.00000 -0.03690 -0.03687 -2.94892 D36 -0.80754 -0.00041 0.00000 -0.03417 -0.03418 -0.84172 D37 1.24699 0.00019 0.00000 -0.03937 -0.03937 1.20761 D38 -0.96634 -0.00090 0.00000 -0.04177 -0.04182 -1.00817 D39 1.13817 -0.00092 0.00000 -0.03904 -0.03913 1.09904 D40 -3.09049 -0.00031 0.00000 -0.04423 -0.04433 -3.13482 D41 1.26338 -0.00033 0.00000 -0.03980 -0.03972 1.22366 D42 -2.91530 -0.00035 0.00000 -0.03707 -0.03702 -2.95232 D43 -0.86077 0.00026 0.00000 -0.04227 -0.04222 -0.90299 D44 1.19013 0.00133 0.00000 -0.00530 -0.00555 1.18458 D45 -0.60542 -0.00015 0.00000 0.00713 0.00714 -0.59828 D46 2.93449 0.00051 0.00000 0.00814 0.00807 2.94256 D47 -1.76681 0.00059 0.00000 -0.00841 -0.00857 -1.77537 D48 2.72083 -0.00089 0.00000 0.00403 0.00413 2.72495 D49 -0.02245 -0.00023 0.00000 0.00504 0.00506 -0.01739 D50 -0.01995 0.00017 0.00000 0.01391 0.01393 -0.00602 D51 -2.96608 -0.00074 0.00000 0.00267 0.00276 -2.96331 D52 2.93750 0.00088 0.00000 0.01692 0.01686 2.95436 D53 -0.00863 -0.00003 0.00000 0.00568 0.00569 -0.00294 D54 -1.13158 0.00022 0.00000 -0.02407 -0.02384 -1.15541 D55 1.03952 0.00024 0.00000 -0.02957 -0.02944 1.01007 D56 3.05447 0.00015 0.00000 -0.03019 -0.03003 3.02444 D57 0.61200 0.00019 0.00000 -0.03226 -0.03224 0.57975 D58 2.78309 0.00021 0.00000 -0.03777 -0.03785 2.74524 D59 -1.48514 0.00012 0.00000 -0.03838 -0.03844 -1.52357 D60 -2.90902 -0.00058 0.00000 -0.03182 -0.03174 -2.94076 D61 -0.73793 -0.00056 0.00000 -0.03733 -0.03735 -0.77527 D62 1.27703 -0.00065 0.00000 -0.03794 -0.03793 1.23910 D63 -0.04345 0.00018 0.00000 0.03422 0.03422 -0.00923 D64 2.12258 0.00058 0.00000 0.03232 0.03226 2.15484 D65 -2.13113 0.00028 0.00000 0.03407 0.03404 -2.09709 D66 -2.21634 -0.00020 0.00000 0.04130 0.04136 -2.17498 D67 -0.05031 0.00020 0.00000 0.03940 0.03940 -0.01091 D68 1.97917 -0.00010 0.00000 0.04115 0.04119 2.02035 D69 2.03703 0.00002 0.00000 0.04119 0.04122 2.07825 D70 -2.08012 0.00042 0.00000 0.03929 0.03926 -2.04086 D71 -0.05065 0.00012 0.00000 0.04104 0.04105 -0.00960 D72 1.17418 -0.00029 0.00000 -0.01064 -0.01087 1.16331 D73 -0.55385 0.00029 0.00000 -0.01592 -0.01593 -0.56978 D74 2.96756 0.00053 0.00000 -0.01462 -0.01469 2.95288 D75 -0.99241 -0.00034 0.00000 -0.00907 -0.00921 -1.00162 D76 -2.72044 0.00024 0.00000 -0.01435 -0.01427 -2.73471 D77 0.80097 0.00048 0.00000 -0.01305 -0.01302 0.78795 D78 -3.00595 -0.00038 0.00000 -0.00987 -0.01004 -3.01598 D79 1.54921 0.00020 0.00000 -0.01514 -0.01509 1.53412 D80 -1.21256 0.00044 0.00000 -0.01385 -0.01385 -1.22641 D81 -1.18551 -0.00166 0.00000 0.00155 0.00180 -1.18371 D82 1.76007 -0.00077 0.00000 0.01288 0.01305 1.77312 D83 0.61282 -0.00012 0.00000 -0.01004 -0.01002 0.60280 D84 -2.72477 0.00077 0.00000 0.00130 0.00123 -2.72355 D85 -2.92804 -0.00046 0.00000 -0.01204 -0.01195 -2.93998 D86 0.01755 0.00044 0.00000 -0.00071 -0.00070 0.01685 Item Value Threshold Converged? Maximum Force 0.006414 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.200206 0.001800 NO RMS Displacement 0.035406 0.001200 NO Predicted change in Energy=-6.794575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619451 -1.125515 -0.212843 2 8 0 -2.226409 0.023313 0.334821 3 6 0 -1.606153 1.151423 -0.239713 4 6 0 -0.498852 0.696736 -1.123074 5 6 0 -0.511358 -0.704461 -1.111736 6 1 0 -0.145973 1.326128 -1.943719 7 1 0 -0.174999 -1.355696 -1.922322 8 8 0 -2.072415 2.236769 0.067466 9 8 0 -2.096850 -2.197605 0.122380 10 6 0 2.115069 -0.696344 -0.686321 11 6 0 1.167058 -1.363769 0.097756 12 6 0 0.746360 -0.778725 1.400226 13 6 0 0.736795 0.744114 1.405558 14 6 0 1.161726 1.346953 0.112055 15 6 0 2.112624 0.698948 -0.674256 16 1 0 2.723463 -1.245725 -1.418790 17 1 0 1.000541 -2.447738 -0.014715 18 1 0 -0.263846 -1.173874 1.695144 19 1 0 -0.281649 1.124155 1.692184 20 1 0 0.992183 2.432106 0.013731 21 1 0 2.721517 1.262678 -1.395686 22 1 0 1.469901 -1.143647 2.182846 23 1 0 1.448229 1.112209 2.197690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410014 0.000000 3 C 2.277135 1.409765 0.000000 4 C 2.324836 2.358688 1.487677 0.000000 5 C 1.487671 2.358725 2.324501 1.401299 0.000000 6 H 3.343295 3.349221 2.250841 1.092756 2.224633 7 H 2.249832 3.347334 3.341410 2.226242 1.092838 8 O 3.404218 2.234855 1.220547 2.503036 3.532457 9 O 1.220517 2.234814 3.404098 3.532982 2.503259 10 C 3.788800 4.517639 4.178659 2.993995 2.660669 11 C 2.813871 3.673666 3.759093 2.917424 2.171322 12 C 2.884322 3.258175 3.456760 3.177196 2.810217 13 C 3.415644 3.232122 2.891751 2.814790 3.161174 14 C 3.735452 3.644325 2.796985 2.169296 2.916363 15 C 4.179707 4.505766 3.771322 2.649764 3.007694 16 H 4.508843 5.402485 5.087447 3.774111 3.294134 17 H 2.941410 4.079397 4.449657 3.655730 2.555056 18 H 2.341029 2.671215 3.309451 3.390688 2.856604 19 H 3.237261 2.614647 2.342495 2.855791 3.355379 20 H 4.419121 4.032954 2.907874 2.554803 3.655867 21 H 5.093779 5.386339 4.480779 3.281064 3.794963 22 H 3.909444 4.294147 4.538529 4.265220 3.869437 23 H 4.497637 4.261331 3.907905 3.871849 4.253536 6 7 8 9 10 6 H 0.000000 7 H 2.682066 0.000000 8 O 2.930071 4.523853 0.000000 9 O 4.526740 2.929697 4.434781 0.000000 10 C 3.283862 2.684558 5.167820 4.544011 0.000000 11 C 3.623150 2.425263 4.843447 3.368825 1.399628 12 C 4.050757 3.495872 4.337619 3.424902 2.496764 13 C 3.512218 4.039226 3.451111 4.281331 2.889725 14 C 2.436538 3.637284 3.354613 4.814801 2.391930 15 C 2.665737 3.318500 4.519911 5.171491 1.395346 16 H 3.888912 2.943929 6.110415 5.149437 1.099306 17 H 4.390628 2.492673 5.603073 3.110497 2.181882 18 H 4.416473 3.623122 4.189599 2.623264 3.399801 19 H 3.644035 4.384711 2.661665 4.097967 3.836113 20 H 2.519960 4.411128 3.071287 5.566700 3.396784 21 H 2.920080 3.939928 5.106021 6.123295 2.169965 22 H 5.073399 4.427535 5.333858 4.251830 2.974633 23 H 4.442805 5.069509 4.265844 5.275354 3.468870 11 12 13 14 15 11 C 0.000000 12 C 1.488520 0.000000 13 C 2.517666 1.522878 0.000000 14 C 2.710765 2.520004 1.489003 0.000000 15 C 2.396852 2.890272 2.494108 1.393702 0.000000 16 H 2.176291 3.474749 3.985379 3.391827 2.170070 17 H 1.102437 2.202787 3.503520 3.800228 3.401963 18 H 2.152951 1.124116 2.182618 3.300454 3.843063 19 H 3.291006 2.182428 1.124195 2.151692 3.393138 20 H 3.800830 3.506028 2.202663 1.102710 2.175443 21 H 3.397784 3.985686 3.472031 2.171022 1.099547 22 H 2.118435 1.126576 2.169161 3.253649 3.459954 23 H 3.258719 2.168916 1.126546 2.118269 2.976623 16 17 18 19 20 16 H 0.000000 17 H 2.526801 0.000000 18 H 4.315758 2.478916 0.000000 19 H 4.932058 4.161243 2.298100 0.000000 20 H 4.309975 4.879934 4.172272 2.480038 0.000000 21 H 2.508510 4.316947 4.939880 4.309656 2.518851 22 H 3.814921 2.598120 1.801290 2.907164 4.209428 23 H 4.501667 4.215256 2.899988 1.802264 2.592255 21 22 23 21 H 0.000000 22 H 4.490305 0.000000 23 H 3.815267 2.256008 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 1.400239 1.142366 -0.246125 2 8 0 2.031944 0.009635 0.307055 3 6 0 1.415828 -1.134705 -0.239135 4 6 0 0.286684 -0.707334 -1.108370 5 6 0 0.281316 0.693922 -1.117948 6 1 0 -0.073087 -1.353366 -1.912934 7 1 0 -0.078277 1.328629 -1.931664 8 8 0 1.901628 -2.209348 0.075307 9 8 0 1.869853 2.225305 0.064304 10 6 0 -2.336513 0.659021 -0.643702 11 6 0 -1.382925 1.350046 0.112678 12 6 0 -0.930816 0.789957 1.415594 13 6 0 -0.901507 -0.732388 1.443221 14 6 0 -1.342356 -1.359874 0.166881 15 6 0 -2.315845 -0.735791 -0.611093 16 1 0 -2.965322 1.189630 -1.372762 17 1 0 -1.232506 2.434223 -0.018855 18 1 0 0.079464 1.202209 1.685815 19 1 0 0.126858 -1.095198 1.716441 20 1 0 -1.160664 -2.444151 0.081448 21 1 0 -2.930586 -1.317920 -1.312679 22 1 0 -1.644481 1.157408 2.206060 23 1 0 -1.593434 -1.097518 2.253791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247802 0.8902964 0.6803565 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5673999522 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498266912282E-01 A.U. after 15 cycles Convg = 0.5963D-08 -V/T = 0.9997 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 -0.001669347 -0.001004232 -0.000379820 2 8 -0.001789905 -0.000162801 -0.001408792 3 6 -0.001346408 0.001399266 -0.000064480 4 6 0.000149882 0.007801964 -0.001769588 5 6 0.001249439 -0.008176657 -0.001433066 6 1 0.000195870 0.000579821 0.000381021 7 1 0.000094943 -0.000346987 0.000214059 8 8 0.000277455 0.000006521 0.000388193 9 8 0.000225245 -0.000081061 0.000392056 10 6 -0.005465448 -0.005440695 0.002713603 11 6 0.004114806 0.002570596 -0.003140482 12 6 0.001243090 0.000822696 0.001107407 13 6 0.000891357 -0.000485386 0.001283881 14 6 0.000337697 0.000929261 0.000619958 15 6 -0.001656030 0.001604174 -0.001022309 16 1 0.000348615 -0.000140015 0.000421742 17 1 0.000966569 0.000351087 -0.000508703 18 1 0.000593517 0.000221461 0.001167096 19 1 0.000610676 -0.000276506 0.001332268 20 1 0.000623836 -0.000171244 -0.000324358 21 1 0.000484763 -0.000006322 0.000220080 22 1 -0.000199319 -0.000075747 -0.000101389 23 1 -0.000281305 0.000080805 -0.000088378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008176657 RMS 0.001975309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008202499 RMS 0.001276556 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.06895 -0.00151 0.00136 0.00602 0.00904 Eigenvalues --- 0.01090 0.01418 0.01488 0.01922 0.02188 Eigenvalues --- 0.02291 0.02344 0.02802 0.02959 0.03093 Eigenvalues --- 0.03127 0.03327 0.03640 0.03748 0.03841 Eigenvalues --- 0.03944 0.04047 0.04069 0.04298 0.04733 Eigenvalues --- 0.05280 0.07402 0.07615 0.08678 0.08930 Eigenvalues --- 0.09921 0.09948 0.09997 0.10910 0.12020 Eigenvalues --- 0.14186 0.15399 0.16871 0.17781 0.22284 Eigenvalues --- 0.28735 0.29266 0.29761 0.31460 0.32244 Eigenvalues --- 0.33027 0.33293 0.34994 0.35627 0.37136 Eigenvalues --- 0.37716 0.38762 0.40410 0.40702 0.41150 Eigenvalues --- 0.42580 0.45039 0.47617 0.57811 0.64068 Eigenvalues --- 0.84740 1.18813 1.196151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60542 0.58566 -0.12511 -0.12174 0.11899 D12 D18 D83 D73 R7 1 0.11614 0.11167 -0.11098 0.10910 -0.10681 RFO step: Lambda0=1.439051689D-05 Lambda=-1.58478201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03732865 RMS(Int)= 0.00054312 Iteration 2 RMS(Cart)= 0.00073468 RMS(Int)= 0.00011212 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 0.00101 0.00000 0.00238 0.00238 2.66692 R2 2.81129 0.00133 0.00000 -0.00087 -0.00091 2.81038 R3 2.30644 0.00009 0.00000 0.00011 0.00011 2.30656 R4 2.66407 0.00110 0.00000 0.00056 0.00060 2.66467 R5 2.81130 0.00127 0.00000 0.00209 0.00212 2.81342 R6 2.30650 0.00000 0.00000 0.00013 0.00013 2.30663 R7 2.64807 0.00820 0.00000 -0.00974 -0.00981 2.63826 R8 2.06501 0.00011 0.00000 0.00164 0.00164 2.06665 R9 4.09937 0.00188 0.00000 -0.01936 -0.01936 4.08002 R10 2.06516 0.00008 0.00000 0.00034 0.00034 2.06550 R11 4.10320 0.00201 0.00000 0.02359 0.02356 4.12676 R12 2.64491 -0.00656 0.00000 0.00136 0.00140 2.64632 R13 2.63682 0.00190 0.00000 -0.00087 -0.00080 2.63602 R14 2.07739 -0.00002 0.00000 0.00025 0.00025 2.07764 R15 2.81290 0.00223 0.00000 0.00026 0.00023 2.81312 R16 2.08330 -0.00044 0.00000 -0.00060 -0.00060 2.08270 R17 2.87782 0.00010 0.00000 -0.00032 -0.00034 2.87749 R18 2.12427 -0.00031 0.00000 0.00002 0.00002 2.12429 R19 2.12892 -0.00017 0.00000 -0.00013 -0.00013 2.12879 R20 2.81381 0.00178 0.00000 0.00295 0.00296 2.81677 R21 2.12442 -0.00031 0.00000 -0.00101 -0.00101 2.12341 R22 2.12886 -0.00021 0.00000 0.00042 0.00042 2.12929 R23 2.63372 -0.00063 0.00000 0.00128 0.00130 2.63501 R24 2.08382 -0.00024 0.00000 -0.00001 -0.00001 2.08381 R25 2.07784 0.00012 0.00000 0.00018 0.00018 2.07802 A1 1.90151 0.00024 0.00000 -0.00224 -0.00235 1.89916 A2 2.02709 -0.00016 0.00000 0.00095 0.00100 2.02810 A3 2.35450 -0.00008 0.00000 0.00124 0.00130 2.35580 A4 1.88000 0.00159 0.00000 -0.00037 -0.00041 1.87959 A5 1.90170 0.00000 0.00000 -0.00219 -0.00222 1.89948 A6 2.02743 -0.00004 0.00000 0.00170 0.00170 2.02914 A7 2.35400 0.00004 0.00000 0.00045 0.00045 2.35446 A8 1.86938 -0.00069 0.00000 0.00181 0.00170 1.87108 A9 2.10627 -0.00042 0.00000 -0.01343 -0.01336 2.09290 A10 1.71133 0.00225 0.00000 0.02437 0.02453 1.73587 A11 2.19553 0.00096 0.00000 0.00532 0.00532 2.20085 A12 1.87752 -0.00110 0.00000 0.00402 0.00351 1.88103 A13 1.57855 -0.00067 0.00000 -0.01400 -0.01372 1.56482 A14 1.86978 -0.00108 0.00000 0.00245 0.00244 1.87221 A15 2.10455 -0.00035 0.00000 -0.00535 -0.00538 2.09916 A16 1.72465 0.00270 0.00000 0.00298 0.00320 1.72785 A17 2.19829 0.00116 0.00000 0.00519 0.00524 2.20354 A18 1.87678 -0.00103 0.00000 -0.00060 -0.00104 1.87574 A19 1.56510 -0.00085 0.00000 -0.00686 -0.00670 1.55840 A20 2.06101 0.00106 0.00000 0.00064 0.00052 2.06153 A21 2.10576 -0.00062 0.00000 -0.00094 -0.00088 2.10489 A22 2.10187 -0.00031 0.00000 -0.00073 -0.00070 2.10117 A23 1.63757 -0.00189 0.00000 -0.02392 -0.02393 1.61364 A24 1.72095 0.00352 0.00000 0.01273 0.01252 1.73347 A25 1.69610 -0.00066 0.00000 0.00302 0.00310 1.69919 A26 2.08770 -0.00033 0.00000 0.00171 0.00171 2.08941 A27 2.11067 -0.00048 0.00000 -0.00261 -0.00264 2.10803 A28 2.01865 0.00047 0.00000 0.00433 0.00433 2.02298 A29 1.97999 0.00033 0.00000 0.00124 0.00090 1.98088 A30 1.92345 0.00085 0.00000 0.00135 0.00146 1.92491 A31 1.87447 -0.00051 0.00000 0.00099 0.00109 1.87556 A32 1.92298 -0.00066 0.00000 -0.00198 -0.00194 1.92104 A33 1.90235 0.00023 0.00000 0.00199 0.00215 1.90450 A34 1.85568 -0.00027 0.00000 -0.00383 -0.00388 1.85180 A35 1.98233 -0.00057 0.00000 -0.00072 -0.00104 1.98129 A36 1.92264 -0.00026 0.00000 0.00075 0.00078 1.92342 A37 1.90206 0.00029 0.00000 -0.00087 -0.00073 1.90133 A38 1.92107 0.00104 0.00000 0.00621 0.00632 1.92739 A39 1.87373 -0.00004 0.00000 -0.00464 -0.00456 1.86917 A40 1.85707 -0.00046 0.00000 -0.00100 -0.00104 1.85603 A41 1.72623 0.00402 0.00000 0.02030 0.02025 1.74647 A42 1.63252 -0.00258 0.00000 -0.00254 -0.00261 1.62992 A43 1.69764 -0.00068 0.00000 -0.00432 -0.00421 1.69343 A44 2.09045 -0.00106 0.00000 -0.00726 -0.00734 2.08311 A45 2.01750 0.00039 0.00000 0.00118 0.00117 2.01867 A46 2.10848 0.00042 0.00000 0.00101 0.00102 2.10950 A47 2.06123 0.00004 0.00000 0.00000 -0.00014 2.06109 A48 2.10137 -0.00005 0.00000 0.00057 0.00063 2.10200 A49 2.10554 0.00014 0.00000 0.00008 0.00013 2.10567 D1 0.06151 -0.00070 0.00000 0.01631 0.01618 0.07769 D2 -3.06859 -0.00052 0.00000 0.01962 0.01947 -3.04912 D3 -0.03290 0.00040 0.00000 -0.02400 -0.02394 -0.05683 D4 -2.71389 0.00058 0.00000 -0.03018 -0.03015 -2.74404 D5 1.91345 0.00002 0.00000 -0.02279 -0.02309 1.89035 D6 3.09413 0.00017 0.00000 -0.02821 -0.02811 3.06601 D7 0.41314 0.00036 0.00000 -0.03439 -0.03433 0.37880 D8 -1.24271 -0.00020 0.00000 -0.02699 -0.02727 -1.26998 D9 -0.06633 0.00078 0.00000 -0.00301 -0.00294 -0.06927 D10 3.06593 0.00052 0.00000 -0.00749 -0.00736 3.05856 D11 0.04596 -0.00063 0.00000 -0.01203 -0.01206 0.03391 D12 2.72332 -0.00062 0.00000 -0.02193 -0.02182 2.70151 D13 -1.89590 -0.00012 0.00000 -0.02626 -0.02601 -1.92190 D14 -3.08380 -0.00029 0.00000 -0.00636 -0.00647 -3.09027 D15 -0.40644 -0.00029 0.00000 -0.01626 -0.01623 -0.42267 D16 1.25753 0.00021 0.00000 -0.02059 -0.02042 1.23711 D17 -0.00773 0.00013 0.00000 0.02133 0.02134 0.01361 D18 2.64150 -0.00063 0.00000 0.02429 0.02435 2.66585 D19 -1.84729 -0.00204 0.00000 0.01722 0.01715 -1.83014 D20 -2.65465 0.00063 0.00000 0.03837 0.03835 -2.61630 D21 -0.00543 -0.00013 0.00000 0.04134 0.04137 0.03594 D22 1.78897 -0.00154 0.00000 0.03426 0.03417 1.82314 D23 1.81701 0.00194 0.00000 0.05104 0.05110 1.86811 D24 -1.81695 0.00117 0.00000 0.05400 0.05412 -1.76283 D25 -0.02256 -0.00023 0.00000 0.04692 0.04692 0.02436 D26 0.87613 0.00093 0.00000 -0.01784 -0.01776 0.85836 D27 2.98593 -0.00006 0.00000 -0.02249 -0.02247 2.96346 D28 -1.17356 -0.00021 0.00000 -0.02258 -0.02254 -1.19610 D29 -1.05913 0.00109 0.00000 -0.03048 -0.03049 -1.08962 D30 1.05067 0.00010 0.00000 -0.03512 -0.03520 1.01547 D31 -3.10882 -0.00005 0.00000 -0.03522 -0.03526 3.13911 D32 2.98961 0.00060 0.00000 -0.03155 -0.03154 2.95807 D33 -1.18377 -0.00038 0.00000 -0.03619 -0.03625 -1.22002 D34 0.93993 -0.00054 0.00000 -0.03629 -0.03631 0.90361 D35 -2.94892 -0.00069 0.00000 -0.04849 -0.04839 -2.99731 D36 -0.84172 -0.00085 0.00000 -0.04977 -0.04984 -0.89156 D37 1.20761 0.00027 0.00000 -0.04177 -0.04175 1.16587 D38 -1.00817 -0.00109 0.00000 -0.04481 -0.04476 -1.05293 D39 1.09904 -0.00125 0.00000 -0.04609 -0.04621 1.05283 D40 -3.13482 -0.00013 0.00000 -0.03809 -0.03812 3.11025 D41 1.22366 -0.00042 0.00000 -0.04210 -0.04200 1.18166 D42 -2.95232 -0.00058 0.00000 -0.04337 -0.04345 -2.99577 D43 -0.90299 0.00054 0.00000 -0.03537 -0.03536 -0.93835 D44 1.18458 0.00238 0.00000 -0.00168 -0.00192 1.18266 D45 -0.59828 -0.00054 0.00000 -0.00260 -0.00258 -0.60086 D46 2.94256 0.00034 0.00000 -0.01349 -0.01350 2.92907 D47 -1.77537 0.00157 0.00000 0.00476 0.00456 -1.77082 D48 2.72495 -0.00135 0.00000 0.00384 0.00390 2.72886 D49 -0.01739 -0.00047 0.00000 -0.00704 -0.00701 -0.02441 D50 -0.00602 0.00005 0.00000 0.01325 0.01319 0.00717 D51 -2.96331 -0.00076 0.00000 0.00936 0.00937 -2.95394 D52 2.95436 0.00082 0.00000 0.00679 0.00670 2.96106 D53 -0.00294 0.00001 0.00000 0.00291 0.00288 -0.00005 D54 -1.15541 0.00074 0.00000 -0.00907 -0.00887 -1.16429 D55 1.01007 0.00077 0.00000 -0.00972 -0.00963 1.00044 D56 3.02444 0.00060 0.00000 -0.01301 -0.01288 3.01157 D57 0.57975 0.00055 0.00000 -0.02913 -0.02910 0.55065 D58 2.74524 0.00058 0.00000 -0.02979 -0.02987 2.71538 D59 -1.52357 0.00041 0.00000 -0.03308 -0.03311 -1.55668 D60 -2.94076 -0.00049 0.00000 -0.02031 -0.02022 -2.96098 D61 -0.77527 -0.00046 0.00000 -0.02096 -0.02098 -0.79625 D62 1.23910 -0.00062 0.00000 -0.02425 -0.02422 1.21487 D63 -0.00923 0.00013 0.00000 0.04564 0.04563 0.03639 D64 2.15484 0.00089 0.00000 0.05387 0.05379 2.20863 D65 -2.09709 0.00035 0.00000 0.05258 0.05256 -2.04452 D66 -2.17498 -0.00071 0.00000 0.04448 0.04455 -2.13043 D67 -0.01091 0.00004 0.00000 0.05271 0.05271 0.04181 D68 2.02035 -0.00050 0.00000 0.05143 0.05148 2.07184 D69 2.07825 -0.00014 0.00000 0.04907 0.04908 2.12733 D70 -2.04086 0.00061 0.00000 0.05730 0.05725 -1.98361 D71 -0.00960 0.00007 0.00000 0.05602 0.05602 0.04642 D72 1.16331 -0.00083 0.00000 -0.02959 -0.02984 1.13347 D73 -0.56978 0.00005 0.00000 -0.03705 -0.03704 -0.60682 D74 2.95288 0.00061 0.00000 -0.02354 -0.02361 2.92927 D75 -1.00162 -0.00088 0.00000 -0.03486 -0.03501 -1.03663 D76 -2.73471 0.00000 0.00000 -0.04232 -0.04221 -2.77692 D77 0.78795 0.00057 0.00000 -0.02880 -0.02878 0.75917 D78 -3.01598 -0.00085 0.00000 -0.03434 -0.03452 -3.05050 D79 1.53412 0.00003 0.00000 -0.04180 -0.04172 1.49239 D80 -1.22641 0.00060 0.00000 -0.02828 -0.02829 -1.25471 D81 -1.18371 -0.00249 0.00000 -0.01497 -0.01483 -1.19854 D82 1.77312 -0.00171 0.00000 -0.01102 -0.01095 1.76217 D83 0.60280 0.00045 0.00000 0.00583 0.00581 0.60861 D84 -2.72355 0.00124 0.00000 0.00978 0.00969 -2.71386 D85 -2.93998 -0.00017 0.00000 -0.00849 -0.00844 -2.94842 D86 0.01685 0.00061 0.00000 -0.00455 -0.00456 0.01229 Item Value Threshold Converged? Maximum Force 0.008202 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.216769 0.001800 NO RMS Displacement 0.037367 0.001200 NO Predicted change in Energy=-5.080970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631020 -1.149096 -0.270595 2 8 0 -2.248913 -0.019060 0.306400 3 6 0 -1.625644 1.128520 -0.225509 4 6 0 -0.504017 0.701512 -1.106494 5 6 0 -0.501067 -0.694480 -1.123974 6 1 0 -0.164613 1.356738 -1.913648 7 1 0 -0.130788 -1.329987 -1.932496 8 8 0 -2.102546 2.203175 0.102492 9 8 0 -2.120682 -2.231966 0.007670 10 6 0 2.104787 -0.707621 -0.675346 11 6 0 1.160805 -1.362326 0.125464 12 6 0 0.746284 -0.758000 1.421232 13 6 0 0.774090 0.764441 1.417532 14 6 0 1.163262 1.349066 0.102785 15 6 0 2.101158 0.687230 -0.688825 16 1 0 2.705814 -1.269296 -1.404769 17 1 0 0.988241 -2.445962 0.022419 18 1 0 -0.275600 -1.124416 1.713039 19 1 0 -0.219332 1.171529 1.749200 20 1 0 0.995645 2.433512 -0.005998 21 1 0 2.699147 1.238712 -1.428751 22 1 0 1.452189 -1.138010 2.212627 23 1 0 1.530310 1.118219 2.174224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411274 0.000000 3 C 2.278068 1.410082 0.000000 4 C 2.322415 2.357998 1.488797 0.000000 5 C 1.487187 2.357356 2.322767 1.396105 0.000000 6 H 3.336042 3.341518 2.244217 1.093624 2.223574 7 H 2.246182 3.349275 3.345543 2.224538 1.093016 8 O 3.405767 2.236365 1.220615 2.504382 3.530631 9 O 1.220577 2.236657 3.404747 3.529909 2.503524 10 C 3.783514 4.515822 4.182091 2.996232 2.644223 11 C 2.827829 3.669234 3.753904 2.923830 2.183788 12 C 2.943945 3.280257 3.449168 3.175347 2.835135 13 C 3.506558 3.314669 2.931017 2.829881 3.195892 14 C 3.766728 3.681869 2.816809 2.159051 2.907062 15 C 4.180450 4.518012 3.781329 2.638482 2.978263 16 H 4.484298 5.388924 5.089372 3.778369 3.270068 17 H 2.937388 4.055818 4.435176 3.661677 2.569035 18 H 2.402619 2.663533 3.264400 3.366891 2.878249 19 H 3.384927 2.760139 2.424673 2.908083 3.437512 20 H 4.450221 4.079198 2.936383 2.541634 3.643398 21 H 5.078711 5.392220 4.490407 3.263847 3.751199 22 H 3.958875 4.310905 4.533732 4.269326 3.891636 23 H 4.594765 4.366314 3.964703 3.882685 4.276737 6 7 8 9 10 6 H 0.000000 7 H 2.687003 0.000000 8 O 2.921791 4.529044 0.000000 9 O 4.516244 2.921899 4.436191 0.000000 10 C 3.308345 2.639235 5.174883 4.543647 0.000000 11 C 3.648015 2.429909 4.833506 3.396808 1.400370 12 C 4.052564 3.513392 4.315491 3.519975 2.498741 13 C 3.511231 4.053162 3.474812 4.398394 2.884070 14 C 2.414397 3.604755 3.375648 4.859745 2.392054 15 C 2.661231 3.255374 4.538215 5.179840 1.394921 16 H 3.923565 2.885912 6.119658 5.120232 1.099441 17 H 4.420176 2.513826 5.583354 3.116314 2.180683 18 H 4.395600 3.654197 4.123645 2.745774 3.397696 19 H 3.667936 4.452000 2.706000 4.269875 3.848526 20 H 2.478865 4.375405 3.108635 5.610559 3.397785 21 H 2.906919 3.854933 5.131389 6.110619 2.170046 22 H 5.085662 4.441252 5.315292 4.338661 2.991906 23 H 4.431744 5.061433 4.320515 5.408090 3.432749 11 12 13 14 15 11 C 0.000000 12 C 1.488641 0.000000 13 C 2.518358 1.522700 0.000000 14 C 2.711488 2.520298 1.490570 0.000000 15 C 2.397501 2.894256 2.490745 1.394390 0.000000 16 H 2.176538 3.476703 3.979074 3.392345 2.169373 17 H 1.102118 2.205547 3.506977 3.799912 3.400198 18 H 2.154125 1.124125 2.181044 3.283496 3.834056 19 H 3.310848 2.182443 1.123659 2.157259 3.400468 20 H 3.801703 3.504985 2.204841 1.102703 2.176675 21 H 3.398158 3.990356 3.468733 2.171802 1.099643 22 H 2.119309 1.126505 2.170557 3.274211 3.488708 23 H 3.238372 2.168384 1.126770 2.116335 2.951045 16 17 18 19 20 16 H 0.000000 17 H 2.524176 0.000000 18 H 4.316311 2.490376 0.000000 19 H 4.945869 4.186436 2.296918 0.000000 20 H 4.311848 4.879563 4.150904 2.479817 0.000000 21 H 2.508132 4.313922 4.929943 4.315253 2.520653 22 H 3.830713 2.592874 1.798618 2.888376 4.229243 23 H 4.459958 4.198510 2.916061 1.801315 2.601775 21 22 23 21 H 0.000000 22 H 4.523643 0.000000 23 H 3.789740 2.257908 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 -1.437841 -1.129814 -0.230964 2 8 0 -2.042172 0.019770 0.321245 3 6 0 -1.404089 1.148002 -0.233978 4 6 0 -0.286979 0.688537 -1.104307 5 6 0 -0.301430 -0.707442 -1.092300 6 1 0 0.061400 1.322282 -1.924681 7 1 0 0.061715 -1.364454 -1.886746 8 8 0 -1.867878 2.235204 0.070643 9 8 0 -1.941261 -2.200380 0.069477 10 6 0 2.303597 -0.743553 -0.640146 11 6 0 1.350700 -1.369381 0.173096 12 6 0 0.942430 -0.732693 1.455281 13 6 0 0.989235 0.788866 1.419467 14 6 0 1.387015 1.340685 0.093169 15 6 0 2.317387 0.650639 -0.683083 16 1 0 2.898313 -1.327958 -1.356773 17 1 0 1.164733 -2.452720 0.092736 18 1 0 -0.084245 -1.080105 1.753446 19 1 0 0.000632 1.215212 1.741188 20 1 0 1.233055 2.424594 -0.038705 21 1 0 2.922968 1.178872 -1.433720 22 1 0 1.642729 -1.104657 2.255430 23 1 0 1.749038 1.149109 2.169491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212767 0.8807832 0.6758234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7171796027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499123766263E-01 A.U. after 19 cycles Convg = 0.5037D-08 -V/T = 0.9997 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 -0.000985794 -0.000573387 0.001756989 2 8 -0.001598267 -0.000107209 -0.001653226 3 6 -0.001413340 0.000486021 0.001404002 4 6 -0.000008009 0.013698127 -0.002050238 5 6 0.000196992 -0.014008606 -0.002061785 6 1 0.000504297 0.000087126 0.000085728 7 1 0.000012234 -0.000105723 -0.000013175 8 8 0.000724137 -0.000739238 0.000453181 9 8 0.000811039 0.000707238 0.000616140 10 6 -0.006125291 -0.006418387 0.003273985 11 6 0.005389270 0.003732491 -0.003781231 12 6 0.000121151 0.000273549 0.000349777 13 6 0.000803405 -0.000171458 0.000221211 14 6 0.000868232 0.000699530 0.002005395 15 6 -0.000968767 0.002569254 -0.000316735 16 1 0.000313246 -0.000149752 0.000476458 17 1 0.000664418 0.000320952 -0.000263184 18 1 -0.000032023 0.000101133 -0.000004319 19 1 -0.000095668 -0.000292314 -0.000269221 20 1 0.000669251 -0.000259992 -0.000209028 21 1 0.000396704 -0.000088579 0.000229510 22 1 0.000077352 0.000116299 -0.000245186 23 1 -0.000324567 0.000122925 -0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.014008606 RMS 0.002879271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011098188 RMS 0.001239477 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- -0.06902 -0.00642 0.00154 0.00602 0.00903 Eigenvalues --- 0.01093 0.01452 0.01501 0.01933 0.02191 Eigenvalues --- 0.02295 0.02364 0.02802 0.02957 0.03095 Eigenvalues --- 0.03134 0.03318 0.03630 0.03747 0.03842 Eigenvalues --- 0.03972 0.04052 0.04257 0.04339 0.04738 Eigenvalues --- 0.05476 0.07412 0.07926 0.08679 0.08923 Eigenvalues --- 0.09931 0.09952 0.09987 0.10919 0.12129 Eigenvalues --- 0.14184 0.15403 0.16865 0.17788 0.22421 Eigenvalues --- 0.28728 0.29369 0.29756 0.31459 0.32241 Eigenvalues --- 0.33030 0.33293 0.35008 0.35728 0.37143 Eigenvalues --- 0.37728 0.38853 0.40410 0.40702 0.41143 Eigenvalues --- 0.42645 0.45038 0.47699 0.57958 0.64106 Eigenvalues --- 0.84759 1.18812 1.196211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60618 0.58519 -0.12518 -0.12057 0.11877 D12 D18 D83 D73 R7 1 0.11242 0.11233 -0.11154 0.10889 -0.10545 RFO step: Lambda0=8.656138021D-06 Lambda=-6.42729779D-03. 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)= 0.03118030 RMS(Int)= 0.00046432 Iteration 2 RMS(Cart)= 0.00059257 RMS(Int)= 0.00009074 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66692 0.00097 0.00000 -0.00168 -0.00176 2.66517 R2 2.81038 0.00122 0.00000 -0.00185 -0.00179 2.80859 R3 2.30656 -0.00081 0.00000 -0.00024 -0.00024 2.30631 R4 2.66467 0.00112 0.00000 -0.00350 -0.00361 2.66106 R5 2.81342 0.00128 0.00000 0.00225 0.00225 2.81567 R6 2.30663 -0.00081 0.00000 -0.00017 -0.00017 2.30646 R7 2.63826 0.01110 0.00000 0.03932 0.03946 2.67771 R8 2.06665 0.00015 0.00000 -0.00190 -0.00190 2.06475 R9 4.08002 0.00101 0.00000 -0.02317 -0.02323 4.05678 R10 2.06550 0.00008 0.00000 -0.00367 -0.00367 2.06183 R11 4.12676 0.00031 0.00000 0.00272 0.00280 4.12956 R12 2.64632 -0.00682 0.00000 -0.01662 -0.01664 2.62968 R13 2.63602 0.00387 0.00000 0.00139 0.00137 2.63739 R14 2.07764 -0.00007 0.00000 0.00083 0.00083 2.07847 R15 2.81312 0.00054 0.00000 0.00132 0.00132 2.81445 R16 2.08270 -0.00039 0.00000 0.00058 0.00058 2.08328 R17 2.87749 -0.00018 0.00000 0.00007 0.00006 2.87754 R18 2.12429 0.00000 0.00000 0.00044 0.00044 2.12473 R19 2.12879 -0.00016 0.00000 -0.00061 -0.00061 2.12818 R20 2.81677 -0.00045 0.00000 0.00138 0.00136 2.81813 R21 2.12341 -0.00010 0.00000 -0.00055 -0.00055 2.12286 R22 2.12929 -0.00018 0.00000 -0.00001 -0.00001 2.12928 R23 2.63501 -0.00018 0.00000 0.00132 0.00132 2.63633 R24 2.08381 -0.00034 0.00000 -0.00027 -0.00027 2.08353 R25 2.07802 0.00002 0.00000 -0.00022 -0.00022 2.07780 A1 1.89916 0.00021 0.00000 0.00462 0.00467 1.90383 A2 2.02810 -0.00025 0.00000 -0.00283 -0.00289 2.02521 A3 2.35580 0.00004 0.00000 -0.00196 -0.00202 2.35378 A4 1.87959 0.00224 0.00000 0.00252 0.00238 1.88197 A5 1.89948 0.00011 0.00000 0.00573 0.00571 1.90519 A6 2.02914 -0.00018 0.00000 -0.00198 -0.00198 2.02716 A7 2.35446 0.00007 0.00000 -0.00383 -0.00383 2.35063 A8 1.87108 -0.00121 0.00000 -0.00915 -0.00909 1.86199 A9 2.09290 0.00071 0.00000 0.00581 0.00576 2.09867 A10 1.73587 0.00110 0.00000 -0.00804 -0.00809 1.72778 A11 2.20085 0.00053 0.00000 0.00084 0.00083 2.20168 A12 1.88103 -0.00114 0.00000 0.00084 0.00065 1.88168 A13 1.56482 0.00016 0.00000 0.01142 0.01152 1.57634 A14 1.87221 -0.00126 0.00000 -0.00567 -0.00592 1.86629 A15 2.09916 0.00061 0.00000 0.01338 0.01332 2.11248 A16 1.72785 0.00136 0.00000 -0.02368 -0.02379 1.70406 A17 2.20354 0.00078 0.00000 0.00482 0.00479 2.20833 A18 1.87574 -0.00126 0.00000 -0.01116 -0.01141 1.86433 A19 1.55840 -0.00014 0.00000 0.00814 0.00831 1.56672 A20 2.06153 0.00095 0.00000 0.00209 0.00198 2.06351 A21 2.10489 -0.00061 0.00000 -0.00119 -0.00115 2.10374 A22 2.10117 -0.00016 0.00000 -0.00007 -0.00001 2.10116 A23 1.61364 0.00023 0.00000 0.01127 0.01129 1.62493 A24 1.73347 0.00093 0.00000 -0.01562 -0.01566 1.71781 A25 1.69919 -0.00080 0.00000 -0.00654 -0.00664 1.69255 A26 2.08941 -0.00024 0.00000 0.00688 0.00683 2.09624 A27 2.10803 -0.00008 0.00000 0.00389 0.00392 2.11195 A28 2.02298 0.00018 0.00000 -0.00673 -0.00677 2.01621 A29 1.98088 0.00081 0.00000 -0.00096 -0.00136 1.97952 A30 1.92491 -0.00018 0.00000 -0.00514 -0.00502 1.91989 A31 1.87556 -0.00033 0.00000 0.00513 0.00525 1.88081 A32 1.92104 -0.00006 0.00000 0.00105 0.00117 1.92222 A33 1.90450 -0.00049 0.00000 -0.00088 -0.00077 1.90373 A34 1.85180 0.00020 0.00000 0.00108 0.00103 1.85283 A35 1.98129 0.00005 0.00000 -0.00242 -0.00285 1.97844 A36 1.92342 0.00021 0.00000 0.00121 0.00133 1.92475 A37 1.90133 -0.00030 0.00000 -0.00126 -0.00114 1.90019 A38 1.92739 -0.00008 0.00000 0.00068 0.00083 1.92822 A39 1.86917 0.00008 0.00000 -0.00171 -0.00160 1.86758 A40 1.85603 0.00003 0.00000 0.00380 0.00374 1.85977 A41 1.74647 0.00130 0.00000 -0.00177 -0.00191 1.74456 A42 1.62992 -0.00068 0.00000 0.02094 0.02104 1.65096 A43 1.69343 -0.00050 0.00000 -0.00267 -0.00266 1.69076 A44 2.08311 -0.00099 0.00000 -0.00879 -0.00891 2.07420 A45 2.01867 0.00030 0.00000 -0.00395 -0.00389 2.01478 A46 2.10950 0.00066 0.00000 0.00603 0.00593 2.11543 A47 2.06109 -0.00029 0.00000 -0.00182 -0.00190 2.05918 A48 2.10200 0.00006 0.00000 0.00049 0.00052 2.10252 A49 2.10567 0.00034 0.00000 0.00172 0.00177 2.10744 D1 0.07769 -0.00100 0.00000 0.02402 0.02407 0.10177 D2 -3.04912 -0.00095 0.00000 0.03407 0.03412 -3.01500 D3 -0.05683 0.00086 0.00000 -0.01908 -0.01906 -0.07590 D4 -2.74404 0.00044 0.00000 -0.04413 -0.04424 -2.78829 D5 1.89035 -0.00034 0.00000 -0.04228 -0.04219 1.84816 D6 3.06601 0.00080 0.00000 -0.03182 -0.03178 3.03423 D7 0.37880 0.00037 0.00000 -0.05686 -0.05696 0.32184 D8 -1.26998 -0.00040 0.00000 -0.05502 -0.05491 -1.32490 D9 -0.06927 0.00089 0.00000 -0.01965 -0.01962 -0.08889 D10 3.05856 0.00100 0.00000 -0.02450 -0.02450 3.03406 D11 0.03391 -0.00048 0.00000 0.00751 0.00744 0.04135 D12 2.70151 -0.00031 0.00000 0.00269 0.00266 2.70416 D13 -1.92190 0.00069 0.00000 0.01261 0.01263 -1.90927 D14 -3.09027 -0.00061 0.00000 0.01359 0.01355 -3.07672 D15 -0.42267 -0.00044 0.00000 0.00878 0.00877 -0.41390 D16 1.23711 0.00056 0.00000 0.01870 0.01874 1.25585 D17 0.01361 -0.00023 0.00000 0.00685 0.00686 0.02047 D18 2.66585 0.00012 0.00000 0.03643 0.03645 2.70230 D19 -1.83014 -0.00072 0.00000 0.04045 0.04042 -1.78971 D20 -2.61630 -0.00043 0.00000 0.01058 0.01055 -2.60575 D21 0.03594 -0.00008 0.00000 0.04017 0.04014 0.07608 D22 1.82314 -0.00092 0.00000 0.04419 0.04411 1.86725 D23 1.86811 0.00003 0.00000 -0.00577 -0.00581 1.86230 D24 -1.76283 0.00037 0.00000 0.02382 0.02377 -1.73906 D25 0.02436 -0.00047 0.00000 0.02784 0.02775 0.05211 D26 0.85836 -0.00060 0.00000 -0.04022 -0.04011 0.81825 D27 2.96346 -0.00155 0.00000 -0.04454 -0.04449 2.91897 D28 -1.19610 -0.00108 0.00000 -0.03499 -0.03492 -1.23102 D29 -1.08962 0.00062 0.00000 -0.02717 -0.02708 -1.11670 D30 1.01547 -0.00033 0.00000 -0.03148 -0.03146 0.98402 D31 3.13911 0.00014 0.00000 -0.02193 -0.02189 3.11721 D32 2.95807 0.00026 0.00000 -0.03287 -0.03285 2.92523 D33 -1.22002 -0.00069 0.00000 -0.03719 -0.03723 -1.25724 D34 0.90361 -0.00022 0.00000 -0.02764 -0.02766 0.87595 D35 -2.99731 0.00079 0.00000 -0.00142 -0.00154 -2.99884 D36 -0.89156 0.00073 0.00000 0.00577 0.00549 -0.88607 D37 1.16587 0.00093 0.00000 -0.00653 -0.00663 1.15923 D38 -1.05293 -0.00040 0.00000 -0.02034 -0.02025 -1.07318 D39 1.05283 -0.00046 0.00000 -0.01316 -0.01323 1.03960 D40 3.11025 -0.00026 0.00000 -0.02545 -0.02535 3.08490 D41 1.18166 0.00009 0.00000 -0.01457 -0.01455 1.16710 D42 -2.99577 0.00003 0.00000 -0.00738 -0.00753 -3.00330 D43 -0.93835 0.00024 0.00000 -0.01968 -0.01965 -0.95800 D44 1.18266 0.00164 0.00000 -0.00576 -0.00574 1.17691 D45 -0.60086 0.00046 0.00000 0.00458 0.00460 -0.59626 D46 2.92907 0.00084 0.00000 -0.00595 -0.00598 2.92308 D47 -1.77082 0.00064 0.00000 -0.01075 -0.01072 -1.78153 D48 2.72886 -0.00054 0.00000 -0.00041 -0.00038 2.72848 D49 -0.02441 -0.00016 0.00000 -0.01094 -0.01096 -0.03536 D50 0.00717 -0.00009 0.00000 0.00599 0.00603 0.01320 D51 -2.95394 -0.00079 0.00000 0.00341 0.00345 -2.95049 D52 2.96106 0.00086 0.00000 0.01084 0.01087 2.97192 D53 -0.00005 0.00015 0.00000 0.00827 0.00829 0.00824 D54 -1.16429 -0.00082 0.00000 -0.04050 -0.04044 -1.20472 D55 1.00044 -0.00045 0.00000 -0.04380 -0.04376 0.95668 D56 3.01157 -0.00048 0.00000 -0.04235 -0.04226 2.96931 D57 0.55065 -0.00005 0.00000 -0.03489 -0.03493 0.51572 D58 2.71538 0.00032 0.00000 -0.03820 -0.03826 2.67712 D59 -1.55668 0.00029 0.00000 -0.03674 -0.03675 -1.59343 D60 -2.96098 -0.00046 0.00000 -0.02274 -0.02279 -2.98377 D61 -0.79625 -0.00008 0.00000 -0.02605 -0.02612 -0.82237 D62 1.21487 -0.00011 0.00000 -0.02459 -0.02461 1.19026 D63 0.03639 0.00012 0.00000 0.05118 0.05118 0.08757 D64 2.20863 0.00021 0.00000 0.05122 0.05118 2.25982 D65 -2.04452 0.00019 0.00000 0.05575 0.05578 -1.98875 D66 -2.13043 -0.00019 0.00000 0.05784 0.05787 -2.07256 D67 0.04181 -0.00010 0.00000 0.05788 0.05788 0.09969 D68 2.07184 -0.00011 0.00000 0.06241 0.06247 2.13431 D69 2.12733 -0.00012 0.00000 0.05645 0.05642 2.18375 D70 -1.98361 -0.00002 0.00000 0.05649 0.05642 -1.92719 D71 0.04642 -0.00004 0.00000 0.06102 0.06102 0.10743 D72 1.13347 0.00041 0.00000 -0.01910 -0.01914 1.11433 D73 -0.60682 0.00070 0.00000 -0.04032 -0.04029 -0.64711 D74 2.92927 0.00062 0.00000 -0.02426 -0.02433 2.90494 D75 -1.03663 0.00016 0.00000 -0.01942 -0.01941 -1.05604 D76 -2.77692 0.00044 0.00000 -0.04063 -0.04056 -2.81747 D77 0.75917 0.00037 0.00000 -0.02458 -0.02460 0.73457 D78 -3.05050 0.00012 0.00000 -0.02333 -0.02338 -3.07388 D79 1.49239 0.00041 0.00000 -0.04454 -0.04452 1.44787 D80 -1.25471 0.00033 0.00000 -0.02849 -0.02856 -1.28327 D81 -1.19854 -0.00124 0.00000 0.00243 0.00264 -1.19590 D82 1.76217 -0.00056 0.00000 0.00488 0.00509 1.76726 D83 0.60861 -0.00032 0.00000 0.01105 0.01098 0.61959 D84 -2.71386 0.00036 0.00000 0.01350 0.01343 -2.70044 D85 -2.94842 -0.00035 0.00000 -0.00838 -0.00845 -2.95687 D86 0.01229 0.00033 0.00000 -0.00594 -0.00601 0.00629 Item Value Threshold Converged? Maximum Force 0.011098 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.149826 0.001800 NO RMS Displacement 0.031196 0.001200 NO Predicted change in Energy=-6.255085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608081 -1.167298 -0.268876 2 8 0 -2.202507 -0.051242 0.355744 3 6 0 -1.612089 1.108779 -0.181573 4 6 0 -0.509823 0.714435 -1.103292 5 6 0 -0.498521 -0.701994 -1.141391 6 1 0 -0.201391 1.383351 -1.910287 7 1 0 -0.120357 -1.326851 -1.951937 8 8 0 -2.098093 2.171815 0.169772 9 8 0 -2.105838 -2.252066 -0.013904 10 6 0 2.111313 -0.713232 -0.662235 11 6 0 1.159221 -1.355324 0.123702 12 6 0 0.711034 -0.741836 1.404677 13 6 0 0.776745 0.779475 1.402711 14 6 0 1.162817 1.352862 0.081300 15 6 0 2.110229 0.682088 -0.692486 16 1 0 2.728017 -1.284629 -1.371402 17 1 0 0.981381 -2.439120 0.028315 18 1 0 -0.331337 -1.083894 1.650928 19 1 0 -0.200782 1.211877 1.748284 20 1 0 0.997746 2.437204 -0.030892 21 1 0 2.719420 1.224185 -1.430032 22 1 0 1.372905 -1.137760 2.225321 23 1 0 1.555502 1.111607 2.146235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410345 0.000000 3 C 2.277754 1.408173 0.000000 4 C 2.333096 2.362250 1.489988 0.000000 5 C 1.486242 2.359758 2.332420 1.416986 0.000000 6 H 3.343474 3.346254 2.248090 1.092621 2.242353 7 H 2.251993 3.359750 3.360320 2.244712 1.091073 8 O 3.403263 2.233265 1.220528 2.503448 3.540700 9 O 1.220449 2.233744 3.401056 3.540361 2.501484 10 C 3.767599 4.481468 4.173067 3.017137 2.653479 11 C 2.801326 3.613265 3.720908 2.928330 2.185271 12 C 2.891382 3.172680 3.367175 3.146604 2.819055 13 C 3.503074 3.265298 2.885296 2.817719 3.208350 14 C 3.761875 3.656806 2.797996 2.146758 2.911606 15 C 4.174387 4.498472 3.781369 2.652259 2.987102 16 H 4.475608 5.367899 5.097118 3.814674 3.286778 17 H 2.900201 3.993283 4.399742 3.667305 2.564357 18 H 2.307093 2.499029 3.131486 3.294172 2.823269 19 H 3.421973 2.746186 2.393066 2.911089 3.478760 20 H 4.454145 4.072281 2.932347 2.527991 3.650560 21 H 5.078852 5.388977 4.509317 3.285515 3.761465 22 H 3.886923 4.178446 4.444127 4.249112 3.876452 23 H 4.586330 4.322118 3.930945 3.870753 4.279794 6 7 8 9 10 6 H 0.000000 7 H 2.711733 0.000000 8 O 2.923320 4.544640 0.000000 9 O 4.521000 2.924744 4.427700 0.000000 10 C 3.361829 2.649569 5.170574 4.535715 0.000000 11 C 3.672698 2.438525 4.801346 3.388759 1.391567 12 C 4.042020 3.507180 4.231495 3.496846 2.496743 13 C 3.506762 4.061412 3.423952 4.416596 2.876325 14 C 2.414210 3.600202 3.363338 4.867101 2.391910 15 C 2.705254 3.255391 4.546730 5.181212 1.395648 16 H 3.998742 2.907239 6.132989 5.113207 1.099879 17 H 4.446167 2.524354 5.546520 3.093168 2.175384 18 H 4.334332 3.617206 3.989347 2.699100 3.384473 19 H 3.662588 4.488123 2.648201 4.328215 3.855182 20 H 2.465900 4.371348 3.113666 5.623324 3.400570 21 H 2.964307 3.852856 5.163894 6.113334 2.170919 22 H 5.092903 4.440166 5.217892 4.284560 3.010556 23 H 4.428982 5.054660 4.287097 5.420876 3.395065 11 12 13 14 15 11 C 0.000000 12 C 1.489340 0.000000 13 C 2.517840 1.522731 0.000000 14 C 2.708520 2.518570 1.491292 0.000000 15 C 2.391992 2.895410 2.485460 1.395088 0.000000 16 H 2.168283 3.474112 3.970351 3.393604 2.170383 17 H 1.102424 2.201870 3.505737 3.796689 3.396438 18 H 2.151246 1.124358 2.182110 3.260983 3.817267 19 H 3.328572 2.183225 1.123367 2.158267 3.402765 20 H 3.799111 3.499909 2.202755 1.102558 2.180770 21 H 3.391486 3.991795 3.463551 2.173406 1.099526 22 H 2.123629 1.126182 2.169765 3.293048 3.516972 23 H 3.214564 2.167553 1.126765 2.115741 2.924131 16 17 18 19 20 16 H 0.000000 17 H 2.518490 0.000000 18 H 4.305162 2.488522 0.000000 19 H 4.954073 4.205423 2.301540 0.000000 20 H 4.317736 4.876711 4.122271 2.470499 0.000000 21 H 2.509513 4.308985 4.911890 4.316182 2.528472 22 H 3.846337 2.583344 1.799242 2.867900 4.244009 23 H 4.414805 4.174070 2.936957 1.803594 2.609249 21 22 23 21 H 0.000000 22 H 4.555600 0.000000 23 H 3.762588 2.258152 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 -1.440387 -1.118121 -0.230372 2 8 0 -2.006674 0.043666 0.334114 3 6 0 -1.369513 1.158490 -0.243938 4 6 0 -0.266974 0.687357 -1.128531 5 6 0 -0.302528 -0.728965 -1.103728 6 1 0 0.076109 1.308998 -1.958999 7 1 0 0.066965 -1.401548 -1.879322 8 8 0 -1.825009 2.251548 0.051760 9 8 0 -1.978070 -2.173489 0.063890 10 6 0 2.297758 -0.804252 -0.580470 11 6 0 1.312675 -1.378960 0.216890 12 6 0 0.865564 -0.694369 1.461703 13 6 0 0.982210 0.822357 1.393543 14 6 0 1.407622 1.323036 0.054775 15 6 0 2.343871 0.587599 -0.672440 16 1 0 2.905853 -1.426735 -1.253129 17 1 0 1.100132 -2.459530 0.166553 18 1 0 -0.191356 -0.990714 1.705182 19 1 0 0.014494 1.301601 1.703063 20 1 0 1.280710 2.406093 -0.108059 21 1 0 2.982188 1.075870 -1.422839 22 1 0 1.501056 -1.074623 2.310138 23 1 0 1.760081 1.161753 2.134708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248778 0.8896795 0.6806224 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5583168732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.493868146374E-01 A.U. after 15 cycles Convg = 0.2931D-08 -V/T = 0.9997 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 -0.000883888 -0.000163450 -0.002459007 2 8 -0.002816231 0.000063710 -0.001830701 3 6 -0.000345780 0.000328571 -0.001778191 4 6 0.000711917 -0.006560076 0.000836960 5 6 0.001409511 0.006531746 0.002106946 6 1 0.000345618 -0.000584676 -0.000250211 7 1 -0.000743710 0.000453507 -0.000828683 8 8 0.000558321 0.000405396 0.000915780 9 8 0.000827178 -0.000661944 0.001270264 10 6 0.000704895 -0.000197053 -0.002818407 11 6 -0.003596395 -0.001180311 0.001465235 12 6 0.000917608 0.000509303 0.001066167 13 6 0.001303108 -0.000598711 0.000584608 14 6 -0.001640409 0.000688608 0.002068933 15 6 -0.000361353 0.001017756 -0.001891132 16 1 0.000430178 0.000170493 0.000174317 17 1 0.001090824 -0.000082615 -0.000270794 18 1 0.000831433 0.000124384 0.001900149 19 1 0.000133330 -0.000358480 0.000294937 20 1 0.001145189 -0.000121958 -0.000621913 21 1 0.000385230 -0.000073874 0.000278182 22 1 0.000148525 0.000003709 -0.000387231 23 1 -0.000555101 0.000285965 0.000173792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006560076 RMS 0.001575456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004129193 RMS 0.000891740 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 15 16 17 Eigenvalues --- -0.06896 -0.00791 0.00153 0.00777 0.00907 Eigenvalues --- 0.01093 0.01452 0.01503 0.01927 0.02186 Eigenvalues --- 0.02295 0.02383 0.02801 0.02957 0.03097 Eigenvalues --- 0.03138 0.03324 0.03639 0.03747 0.03835 Eigenvalues --- 0.03970 0.04049 0.04258 0.04555 0.04732 Eigenvalues --- 0.05650 0.07415 0.08650 0.08687 0.09330 Eigenvalues --- 0.09939 0.09979 0.09997 0.10907 0.12498 Eigenvalues --- 0.14185 0.15386 0.16866 0.17775 0.22495 Eigenvalues --- 0.28712 0.29496 0.29744 0.31466 0.32241 Eigenvalues --- 0.33044 0.33290 0.35007 0.35869 0.37139 Eigenvalues --- 0.37751 0.39011 0.40410 0.40703 0.41118 Eigenvalues --- 0.42793 0.45035 0.47863 0.58221 0.64168 Eigenvalues --- 0.84748 1.18810 1.196241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60786 0.58519 -0.12486 -0.12011 0.11890 D12 D83 D18 D73 R7 1 0.11210 -0.11118 0.11085 0.10928 -0.10630 RFO step: Lambda0=1.098040037D-06 Lambda=-7.91209328D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03463100 RMS(Int)= 0.00053734 Iteration 2 RMS(Cart)= 0.00070908 RMS(Int)= 0.00010389 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66517 -0.00022 0.00000 0.00331 0.00325 2.66842 R2 2.80859 0.00019 0.00000 -0.00141 -0.00142 2.80717 R3 2.30631 0.00052 0.00000 -0.00008 -0.00008 2.30623 R4 2.66106 -0.00015 0.00000 0.00107 0.00104 2.66211 R5 2.81567 0.00019 0.00000 0.00207 0.00211 2.81778 R6 2.30646 0.00039 0.00000 0.00005 0.00005 2.30652 R7 2.67771 -0.00413 0.00000 -0.02842 -0.02840 2.64932 R8 2.06475 -0.00008 0.00000 0.00218 0.00218 2.06693 R9 4.05678 0.00135 0.00000 -0.01120 -0.01115 4.04563 R10 2.06183 0.00010 0.00000 0.00116 0.00116 2.06299 R11 4.12956 0.00151 0.00000 0.02310 0.02303 4.15260 R12 2.62968 0.00171 0.00000 0.01116 0.01121 2.64089 R13 2.63739 -0.00101 0.00000 -0.00080 -0.00075 2.63664 R14 2.07847 0.00004 0.00000 -0.00031 -0.00031 2.07816 R15 2.81445 0.00173 0.00000 -0.00135 -0.00136 2.81308 R16 2.08328 -0.00007 0.00000 -0.00046 -0.00046 2.08282 R17 2.87754 0.00008 0.00000 0.00077 0.00074 2.87829 R18 2.12473 -0.00039 0.00000 -0.00011 -0.00011 2.12462 R19 2.12818 -0.00020 0.00000 -0.00043 -0.00043 2.12774 R20 2.81813 0.00122 0.00000 -0.00095 -0.00096 2.81718 R21 2.12286 -0.00016 0.00000 -0.00067 -0.00067 2.12218 R22 2.12928 -0.00018 0.00000 0.00022 0.00022 2.12950 R23 2.63633 0.00006 0.00000 0.00499 0.00499 2.64132 R24 2.08353 -0.00023 0.00000 -0.00059 -0.00059 2.08294 R25 2.07780 -0.00001 0.00000 -0.00052 -0.00052 2.07728 A1 1.90383 0.00030 0.00000 -0.00361 -0.00363 1.90019 A2 2.02521 -0.00010 0.00000 0.00141 0.00142 2.02663 A3 2.35378 -0.00021 0.00000 0.00205 0.00205 2.35583 A4 1.88197 -0.00130 0.00000 -0.00400 -0.00402 1.87795 A5 1.90519 0.00044 0.00000 -0.00237 -0.00231 1.90288 A6 2.02716 -0.00019 0.00000 0.00194 0.00190 2.02906 A7 2.35063 -0.00025 0.00000 0.00032 0.00028 2.35091 A8 1.86199 0.00019 0.00000 0.00323 0.00308 1.86507 A9 2.09867 -0.00066 0.00000 -0.00890 -0.00887 2.08980 A10 1.72778 0.00123 0.00000 0.01946 0.01946 1.74724 A11 2.20168 0.00017 0.00000 -0.00124 -0.00121 2.20047 A12 1.88168 0.00049 0.00000 0.01113 0.01080 1.89247 A13 1.57634 -0.00102 0.00000 -0.01512 -0.01496 1.56138 A14 1.86629 0.00044 0.00000 0.00610 0.00616 1.87245 A15 2.11248 -0.00089 0.00000 -0.00198 -0.00204 2.11044 A16 1.70406 0.00131 0.00000 0.00368 0.00378 1.70784 A17 2.20833 0.00010 0.00000 0.00019 0.00016 2.20849 A18 1.86433 0.00010 0.00000 -0.00685 -0.00713 1.85720 A19 1.56672 -0.00060 0.00000 -0.00571 -0.00559 1.56113 A20 2.06351 -0.00028 0.00000 -0.00149 -0.00160 2.06191 A21 2.10374 0.00044 0.00000 0.00085 0.00091 2.10465 A22 2.10116 -0.00011 0.00000 0.00063 0.00068 2.10184 A23 1.62493 -0.00219 0.00000 -0.02400 -0.02396 1.60097 A24 1.71781 0.00258 0.00000 0.01183 0.01161 1.72942 A25 1.69255 0.00035 0.00000 0.00465 0.00461 1.69716 A26 2.09624 0.00015 0.00000 0.00499 0.00498 2.10122 A27 2.11195 -0.00084 0.00000 -0.00902 -0.00905 2.10290 A28 2.01621 0.00045 0.00000 0.00698 0.00700 2.02321 A29 1.97952 -0.00069 0.00000 -0.00118 -0.00162 1.97790 A30 1.91989 0.00112 0.00000 0.00264 0.00276 1.92265 A31 1.88081 -0.00003 0.00000 0.00303 0.00317 1.88398 A32 1.92222 -0.00055 0.00000 -0.00226 -0.00215 1.92006 A33 1.90373 0.00068 0.00000 0.00262 0.00278 1.90651 A34 1.85283 -0.00051 0.00000 -0.00499 -0.00506 1.84777 A35 1.97844 -0.00016 0.00000 -0.00221 -0.00267 1.97577 A36 1.92475 -0.00068 0.00000 -0.00029 -0.00017 1.92458 A37 1.90019 0.00064 0.00000 0.00043 0.00055 1.90074 A38 1.92822 0.00080 0.00000 0.00541 0.00558 1.93380 A39 1.86758 -0.00037 0.00000 -0.00575 -0.00564 1.86194 A40 1.85977 -0.00023 0.00000 0.00247 0.00241 1.86217 A41 1.74456 0.00235 0.00000 0.02349 0.02343 1.76799 A42 1.65096 -0.00209 0.00000 -0.00896 -0.00897 1.64199 A43 1.69076 0.00025 0.00000 -0.00141 -0.00166 1.68910 A44 2.07420 0.00048 0.00000 -0.00598 -0.00607 2.06813 A45 2.01478 0.00050 0.00000 0.01533 0.01528 2.03006 A46 2.11543 -0.00116 0.00000 -0.01479 -0.01475 2.10068 A47 2.05918 -0.00006 0.00000 -0.00270 -0.00287 2.05632 A48 2.10252 -0.00011 0.00000 0.00019 0.00027 2.10279 A49 2.10744 0.00020 0.00000 0.00240 0.00247 2.10992 D1 0.10177 -0.00071 0.00000 0.00673 0.00662 0.10838 D2 -3.01500 -0.00061 0.00000 0.01182 0.01170 -3.00331 D3 -0.07590 0.00036 0.00000 -0.01163 -0.01159 -0.08749 D4 -2.78829 0.00102 0.00000 -0.02091 -0.02091 -2.80920 D5 1.84816 0.00108 0.00000 -0.01607 -0.01626 1.83190 D6 3.03423 0.00024 0.00000 -0.01813 -0.01808 3.01615 D7 0.32184 0.00090 0.00000 -0.02742 -0.02740 0.29444 D8 -1.32490 0.00096 0.00000 -0.02257 -0.02275 -1.34764 D9 -0.08889 0.00068 0.00000 0.00004 0.00005 -0.08884 D10 3.03406 0.00038 0.00000 -0.00497 -0.00492 3.02914 D11 0.04135 -0.00037 0.00000 -0.00699 -0.00699 0.03436 D12 2.70416 -0.00083 0.00000 -0.01946 -0.01938 2.68479 D13 -1.90927 -0.00143 0.00000 -0.02749 -0.02737 -1.93664 D14 -3.07672 0.00001 0.00000 -0.00067 -0.00072 -3.07744 D15 -0.41390 -0.00044 0.00000 -0.01314 -0.01312 -0.42701 D16 1.25585 -0.00104 0.00000 -0.02117 -0.02111 1.23474 D17 0.02047 0.00000 0.00000 0.01107 0.01106 0.03153 D18 2.70230 -0.00102 0.00000 0.02045 0.02049 2.72279 D19 -1.78971 -0.00168 0.00000 0.00727 0.00727 -1.78244 D20 -2.60575 0.00078 0.00000 0.02710 0.02707 -2.57868 D21 0.07608 -0.00023 0.00000 0.03648 0.03650 0.11258 D22 1.86725 -0.00089 0.00000 0.02330 0.02328 1.89053 D23 1.86230 0.00165 0.00000 0.03874 0.03879 1.90108 D24 -1.73906 0.00064 0.00000 0.04812 0.04822 -1.69084 D25 0.05211 -0.00002 0.00000 0.03494 0.03500 0.08711 D26 0.81825 0.00158 0.00000 -0.00316 -0.00293 0.81532 D27 2.91897 0.00201 0.00000 -0.00699 -0.00695 2.91202 D28 -1.23102 0.00046 0.00000 -0.02407 -0.02395 -1.25497 D29 -1.11670 0.00074 0.00000 -0.01779 -0.01775 -1.13445 D30 0.98402 0.00117 0.00000 -0.02162 -0.02177 0.96225 D31 3.11721 -0.00038 0.00000 -0.03870 -0.03877 3.07845 D32 2.92523 0.00085 0.00000 -0.01309 -0.01299 2.91224 D33 -1.25724 0.00127 0.00000 -0.01692 -0.01700 -1.27425 D34 0.87595 -0.00027 0.00000 -0.03400 -0.03400 0.84195 D35 -2.99884 -0.00177 0.00000 -0.04299 -0.04295 -3.04180 D36 -0.88607 -0.00167 0.00000 -0.04102 -0.04113 -0.92720 D37 1.15923 -0.00057 0.00000 -0.03021 -0.03022 1.12901 D38 -1.07318 -0.00078 0.00000 -0.03681 -0.03676 -1.10994 D39 1.03960 -0.00068 0.00000 -0.03483 -0.03495 1.00465 D40 3.08490 0.00042 0.00000 -0.02403 -0.02404 3.06086 D41 1.16710 -0.00087 0.00000 -0.04039 -0.04030 1.12680 D42 -3.00330 -0.00078 0.00000 -0.03841 -0.03848 -3.04179 D43 -0.95800 0.00032 0.00000 -0.02761 -0.02757 -0.98557 D44 1.17691 0.00107 0.00000 0.00582 0.00558 1.18250 D45 -0.59626 -0.00065 0.00000 0.00559 0.00567 -0.59059 D46 2.92308 -0.00001 0.00000 -0.00504 -0.00496 2.91812 D47 -1.78153 0.00079 0.00000 0.00580 0.00557 -1.77596 D48 2.72848 -0.00093 0.00000 0.00558 0.00566 2.73414 D49 -0.03536 -0.00029 0.00000 -0.00506 -0.00497 -0.04033 D50 0.01320 -0.00009 0.00000 0.00578 0.00574 0.01894 D51 -2.95049 -0.00029 0.00000 0.00627 0.00626 -2.94423 D52 2.97192 0.00025 0.00000 0.00582 0.00578 2.97770 D53 0.00824 0.00005 0.00000 0.00631 0.00629 0.01453 D54 -1.20472 0.00166 0.00000 -0.01688 -0.01677 -1.22149 D55 0.95668 0.00129 0.00000 -0.01868 -0.01866 0.93802 D56 2.96931 0.00126 0.00000 -0.02154 -0.02145 2.94786 D57 0.51572 0.00068 0.00000 -0.03681 -0.03681 0.47891 D58 2.67712 0.00032 0.00000 -0.03862 -0.03871 2.63841 D59 -1.59343 0.00028 0.00000 -0.04147 -0.04150 -1.63493 D60 -2.98377 -0.00019 0.00000 -0.03006 -0.02998 -3.01375 D61 -0.82237 -0.00056 0.00000 -0.03187 -0.03187 -0.85424 D62 1.19026 -0.00059 0.00000 -0.03472 -0.03466 1.15560 D63 0.08757 -0.00037 0.00000 0.05268 0.05263 0.14020 D64 2.25982 0.00005 0.00000 0.05795 0.05788 2.31770 D65 -1.98875 -0.00024 0.00000 0.06102 0.06102 -1.92773 D66 -2.07256 -0.00091 0.00000 0.05182 0.05184 -2.02072 D67 0.09969 -0.00049 0.00000 0.05709 0.05709 0.15678 D68 2.13431 -0.00078 0.00000 0.06015 0.06023 2.19454 D69 2.18375 -0.00038 0.00000 0.05759 0.05755 2.24131 D70 -1.92719 0.00003 0.00000 0.06287 0.06280 -1.86439 D71 0.10743 -0.00026 0.00000 0.06593 0.06594 0.17337 D72 1.11433 -0.00141 0.00000 -0.04351 -0.04370 1.07063 D73 -0.64711 -0.00048 0.00000 -0.04523 -0.04523 -0.69233 D74 2.90494 0.00026 0.00000 -0.02837 -0.02827 2.87667 D75 -1.05604 -0.00101 0.00000 -0.04568 -0.04582 -1.10186 D76 -2.81747 -0.00009 0.00000 -0.04741 -0.04735 -2.86482 D77 0.73457 0.00066 0.00000 -0.03054 -0.03039 0.70418 D78 -3.07388 -0.00095 0.00000 -0.04819 -0.04839 -3.12227 D79 1.44787 -0.00002 0.00000 -0.04991 -0.04992 1.39795 D80 -1.28327 0.00072 0.00000 -0.03305 -0.03296 -1.31623 D81 -1.19590 -0.00093 0.00000 -0.00775 -0.00771 -1.20361 D82 1.76726 -0.00076 0.00000 -0.00848 -0.00846 1.75880 D83 0.61959 0.00068 0.00000 0.01298 0.01290 0.63249 D84 -2.70044 0.00085 0.00000 0.01225 0.01215 -2.68829 D85 -2.95687 0.00032 0.00000 0.00252 0.00259 -2.95428 D86 0.00629 0.00049 0.00000 0.00180 0.00184 0.00813 Item Value Threshold Converged? Maximum Force 0.004129 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.182933 0.001800 NO RMS Displacement 0.034625 0.001200 NO Predicted change in Energy=-7.891144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619946 -1.187665 -0.318203 2 8 0 -2.229373 -0.088411 0.325355 3 6 0 -1.630278 1.084078 -0.175507 4 6 0 -0.512324 0.707347 -1.087455 5 6 0 -0.493164 -0.693070 -1.150319 6 1 0 -0.207878 1.392091 -1.884183 7 1 0 -0.083297 -1.301826 -1.958531 8 8 0 -2.124402 2.139872 0.186294 9 8 0 -2.124858 -2.279179 -0.110708 10 6 0 2.099814 -0.716567 -0.657319 11 6 0 1.151608 -1.350422 0.150234 12 6 0 0.708257 -0.723068 1.425324 13 6 0 0.815968 0.796231 1.419340 14 6 0 1.160409 1.355376 0.080998 15 6 0 2.098098 0.677918 -0.703497 16 1 0 2.708602 -1.296526 -1.366118 17 1 0 0.975299 -2.434655 0.059891 18 1 0 -0.345825 -1.033114 1.663727 19 1 0 -0.131119 1.254969 1.811432 20 1 0 1.000596 2.437814 -0.052174 21 1 0 2.694290 1.211599 -1.457215 22 1 0 1.346188 -1.136890 2.255726 23 1 0 1.640848 1.106530 2.121585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412065 0.000000 3 C 2.276244 1.408726 0.000000 4 C 2.325864 2.361677 1.491106 0.000000 5 C 1.485489 2.357466 2.324121 1.401958 0.000000 6 H 3.331872 3.340717 2.244476 1.093773 2.228865 7 H 2.250555 3.360678 3.356317 2.231505 1.091688 8 O 3.403160 2.235084 1.220557 2.504667 3.531718 9 O 1.220407 2.236188 3.400045 3.531803 2.501791 10 C 3.764778 4.483536 4.169899 3.005964 2.639534 11 C 2.815570 3.613084 3.711036 2.921465 2.197459 12 C 2.945550 3.200374 3.361128 3.138465 2.842226 13 C 3.590066 3.354623 2.934367 2.838359 3.245765 14 C 3.789036 3.692541 2.815552 2.140855 2.906299 15 C 4.177643 4.513624 3.787417 2.638673 2.965450 16 H 4.454919 5.357632 5.090256 3.803620 3.265277 17 H 2.904004 3.980610 4.384738 3.660820 2.579556 18 H 2.361211 2.496289 3.084656 3.259744 2.838344 19 H 3.566288 2.900993 2.494916 2.974685 3.563411 20 H 4.481306 4.117893 2.961302 2.520962 3.638636 21 H 5.066206 5.395372 4.512308 3.267012 3.725830 22 H 3.927548 4.196460 4.438799 4.246426 3.896323 23 H 4.674257 4.430907 3.997174 3.885027 4.300921 6 7 8 9 10 6 H 0.000000 7 H 2.697820 0.000000 8 O 2.918754 4.540008 0.000000 9 O 4.505358 2.921924 4.429020 0.000000 10 C 3.358136 2.607998 5.168649 4.537444 0.000000 11 C 3.675382 2.444226 4.787035 3.415539 1.397501 12 C 4.033118 3.523066 4.213737 3.578745 2.504771 13 C 3.509498 4.076828 3.459993 4.521907 2.872165 14 C 2.394890 3.573122 3.378832 4.903031 2.391765 15 C 2.687301 3.202026 4.556155 5.189333 1.395250 16 H 4.000363 2.854063 6.129987 5.089597 1.099714 17 H 4.452338 2.545182 5.527243 3.108738 2.175029 18 H 4.299804 3.641686 3.926065 2.804685 3.386533 19 H 3.698955 4.555447 2.719798 4.489968 3.867654 20 H 2.431091 4.335196 3.148214 5.658790 3.394790 21 H 2.938955 3.779366 5.175192 6.101049 2.170497 22 H 5.094086 4.453155 5.202375 4.353503 3.038166 23 H 4.421031 5.041845 4.357781 5.534139 3.355092 11 12 13 14 15 11 C 0.000000 12 C 1.488620 0.000000 13 C 2.516228 1.523124 0.000000 14 C 2.706698 2.516263 1.490786 0.000000 15 C 2.395592 2.902809 2.482800 1.397728 0.000000 16 H 2.174042 3.481722 3.964905 3.394647 2.170302 17 H 1.102183 2.205731 3.508862 3.794607 3.395813 18 H 2.152592 1.124301 2.180823 3.237075 3.808430 19 H 3.345599 2.183177 1.123010 2.161603 3.409878 20 H 3.796644 3.501376 2.212292 1.102246 2.173929 21 H 3.395248 3.999537 3.460519 2.177053 1.099250 22 H 2.125219 1.125953 2.172010 3.312905 3.551886 23 H 3.187820 2.168394 1.126881 2.111099 2.893765 16 17 18 19 20 16 H 0.000000 17 H 2.516581 0.000000 18 H 4.310322 2.506387 0.000000 19 H 4.966988 4.231475 2.302876 0.000000 20 H 4.311500 4.873823 4.099330 2.480509 0.000000 21 H 2.509819 4.307169 4.901154 4.320749 2.519195 22 H 3.872908 2.577488 1.795588 2.846194 4.268998 23 H 4.367935 4.151329 2.955432 1.805020 2.628206 21 22 23 21 H 0.000000 22 H 4.595509 0.000000 23 H 3.732102 2.266661 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 -1.480673 -1.098820 -0.214596 2 8 0 -2.020448 0.079531 0.345813 3 6 0 -1.353636 1.173740 -0.239488 4 6 0 -0.263714 0.664225 -1.120316 5 6 0 -0.329167 -0.735622 -1.079928 6 1 0 0.078537 1.268926 -1.965029 7 1 0 0.040360 -1.425762 -1.840808 8 8 0 -1.781957 2.281158 0.043222 9 8 0 -2.049658 -2.139669 0.072252 10 6 0 2.259457 -0.879221 -0.584402 11 6 0 1.277724 -1.393628 0.266829 12 6 0 0.877585 -0.648632 1.491926 13 6 0 1.076589 0.856841 1.374231 14 6 0 1.449236 1.294286 -0.001348 15 6 0 2.341570 0.505652 -0.733086 16 1 0 2.829636 -1.545388 -1.248095 17 1 0 1.036103 -2.468949 0.256382 18 1 0 -0.192388 -0.876149 1.751633 19 1 0 0.160279 1.399467 1.730718 20 1 0 1.354429 2.371670 -0.213955 21 1 0 2.966091 0.945535 -1.523545 22 1 0 1.492435 -1.038024 2.351056 23 1 0 1.921199 1.167588 2.052414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227276 0.8801332 0.6766820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7965119308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.492477135253E-01 A.U. after 15 cycles Convg = 0.4183D-08 -V/T = 0.9997 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 -0.001416222 -0.000517747 -0.000090780 2 8 -0.001973222 -0.000191728 -0.002401822 3 6 -0.000908311 0.001016218 0.000154367 4 6 -0.000641592 0.008464524 -0.000299747 5 6 0.001813916 -0.008245833 0.000569661 6 1 0.000442219 -0.000231358 -0.000227807 7 1 -0.000931366 -0.000046397 -0.000729395 8 8 0.001000537 -0.000361207 0.001011630 9 8 0.001267495 0.000000933 0.001493855 10 6 -0.003441773 -0.003511599 0.002174065 11 6 0.002494115 0.001397564 -0.003066591 12 6 0.000240820 0.000641764 0.000228085 13 6 0.000428114 -0.000545042 -0.000152995 14 6 0.002526982 0.000356544 0.000125019 15 6 -0.001783923 0.001518094 -0.000013984 16 1 0.000112090 -0.000012135 0.000348170 17 1 0.000534167 0.000069278 0.000111789 18 1 0.000167140 -0.000036786 0.000661956 19 1 -0.000326661 -0.000390535 -0.000900560 20 1 0.000255361 0.000045709 0.000712912 21 1 0.000256252 0.000093629 0.000280755 22 1 0.000610297 0.000227052 -0.000524418 23 1 -0.000726435 0.000259054 0.000535834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008464524 RMS 0.001822259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007120256 RMS 0.000820545 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.06896 -0.00323 0.00155 0.00835 0.00918 Eigenvalues --- 0.01096 0.01453 0.01502 0.01927 0.02187 Eigenvalues --- 0.02295 0.02385 0.02800 0.02959 0.03101 Eigenvalues --- 0.03138 0.03332 0.03662 0.03746 0.03835 Eigenvalues --- 0.03972 0.04049 0.04259 0.04590 0.04730 Eigenvalues --- 0.05684 0.07415 0.08673 0.08721 0.09595 Eigenvalues --- 0.09938 0.09992 0.10015 0.10909 0.12723 Eigenvalues --- 0.14178 0.15370 0.16868 0.17752 0.22539 Eigenvalues --- 0.28701 0.29533 0.29741 0.31463 0.32236 Eigenvalues --- 0.33052 0.33290 0.35005 0.35943 0.37140 Eigenvalues --- 0.37772 0.39113 0.40410 0.40704 0.41112 Eigenvalues --- 0.42891 0.45029 0.47970 0.58447 0.64182 Eigenvalues --- 0.84729 1.18810 1.196251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D48 D84 1 0.60735 0.58559 -0.12416 0.11927 -0.11880 D18 D12 D83 R7 D73 1 0.11202 0.11102 -0.11014 -0.10795 0.10743 RFO step: Lambda0=2.467499867D-06 Lambda=-3.51450252D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.02968087 RMS(Int)= 0.00040119 Iteration 2 RMS(Cart)= 0.00050289 RMS(Int)= 0.00009064 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66842 0.00065 0.00000 -0.00089 -0.00089 2.66752 R2 2.80717 0.00073 0.00000 0.00206 0.00206 2.80923 R3 2.30623 -0.00027 0.00000 0.00005 0.00005 2.30629 R4 2.66211 0.00107 0.00000 0.00072 0.00072 2.66282 R5 2.81778 0.00057 0.00000 -0.00163 -0.00163 2.81615 R6 2.30652 -0.00042 0.00000 0.00005 0.00005 2.30656 R7 2.64932 0.00712 0.00000 -0.00539 -0.00545 2.64387 R8 2.06693 0.00014 0.00000 -0.00047 -0.00047 2.06646 R9 4.04563 0.00077 0.00000 0.02112 0.02109 4.06672 R10 2.06299 0.00022 0.00000 0.00091 0.00091 2.06390 R11 4.15260 0.00019 0.00000 -0.01606 -0.01606 4.13653 R12 2.64089 -0.00398 0.00000 0.00163 0.00168 2.64257 R13 2.63664 0.00230 0.00000 -0.00044 -0.00033 2.63631 R14 2.07816 -0.00016 0.00000 -0.00018 -0.00018 2.07798 R15 2.81308 0.00039 0.00000 0.00030 0.00029 2.81338 R16 2.08282 -0.00016 0.00000 -0.00008 -0.00008 2.08275 R17 2.87829 -0.00047 0.00000 0.00025 0.00020 2.87848 R18 2.12462 -0.00001 0.00000 -0.00034 -0.00034 2.12428 R19 2.12774 -0.00012 0.00000 0.00032 0.00032 2.12806 R20 2.81718 -0.00041 0.00000 -0.00084 -0.00087 2.81631 R21 2.12218 -0.00020 0.00000 0.00078 0.00078 2.12296 R22 2.12950 -0.00013 0.00000 -0.00036 -0.00036 2.12914 R23 2.64132 -0.00113 0.00000 0.00014 0.00018 2.64151 R24 2.08294 -0.00008 0.00000 -0.00015 -0.00015 2.08279 R25 2.07728 -0.00001 0.00000 0.00012 0.00012 2.07741 A1 1.90019 -0.00015 0.00000 0.00062 0.00055 1.90075 A2 2.02663 -0.00001 0.00000 0.00033 0.00036 2.02698 A3 2.35583 0.00016 0.00000 -0.00073 -0.00071 2.35512 A4 1.87795 0.00173 0.00000 0.00007 0.00001 1.87796 A5 1.90288 -0.00020 0.00000 -0.00061 -0.00066 1.90222 A6 2.02906 0.00000 0.00000 -0.00012 -0.00010 2.02896 A7 2.35091 0.00020 0.00000 0.00085 0.00087 2.35178 A8 1.86507 -0.00063 0.00000 0.00253 0.00254 1.86761 A9 2.08980 0.00032 0.00000 0.00211 0.00206 2.09186 A10 1.74724 0.00086 0.00000 -0.00573 -0.00560 1.74164 A11 2.20047 0.00034 0.00000 0.00087 0.00087 2.20134 A12 1.89247 -0.00080 0.00000 -0.00412 -0.00441 1.88806 A13 1.56138 0.00002 0.00000 -0.00085 -0.00072 1.56066 A14 1.87245 -0.00063 0.00000 -0.00032 -0.00040 1.87205 A15 2.11044 0.00012 0.00000 -0.00448 -0.00453 2.10590 A16 1.70784 0.00101 0.00000 0.01203 0.01217 1.72001 A17 2.20849 0.00046 0.00000 -0.00300 -0.00301 2.20548 A18 1.85720 -0.00073 0.00000 0.00805 0.00775 1.86495 A19 1.56113 -0.00003 0.00000 -0.00204 -0.00190 1.55923 A20 2.06191 0.00059 0.00000 -0.00114 -0.00125 2.06066 A21 2.10465 -0.00037 0.00000 0.00119 0.00125 2.10590 A22 2.10184 -0.00010 0.00000 0.00038 0.00043 2.10227 A23 1.60097 0.00004 0.00000 0.00396 0.00393 1.60490 A24 1.72942 0.00064 0.00000 0.00868 0.00862 1.73804 A25 1.69716 -0.00032 0.00000 -0.00081 -0.00074 1.69642 A26 2.10122 -0.00044 0.00000 -0.00425 -0.00438 2.09683 A27 2.10290 0.00016 0.00000 -0.00259 -0.00255 2.10035 A28 2.02321 0.00016 0.00000 0.00257 0.00259 2.02580 A29 1.97790 0.00047 0.00000 0.00189 0.00150 1.97939 A30 1.92265 -0.00005 0.00000 0.00119 0.00130 1.92395 A31 1.88398 -0.00018 0.00000 -0.00448 -0.00436 1.87962 A32 1.92006 -0.00003 0.00000 -0.00002 0.00006 1.92012 A33 1.90651 -0.00037 0.00000 -0.00073 -0.00058 1.90593 A34 1.84777 0.00013 0.00000 0.00207 0.00201 1.84978 A35 1.97577 0.00026 0.00000 0.00263 0.00219 1.97796 A36 1.92458 0.00014 0.00000 -0.00212 -0.00203 1.92256 A37 1.90074 -0.00036 0.00000 0.00181 0.00196 1.90270 A38 1.93380 -0.00020 0.00000 -0.00222 -0.00207 1.93173 A39 1.86194 0.00009 0.00000 0.00290 0.00300 1.86494 A40 1.86217 0.00006 0.00000 -0.00308 -0.00314 1.85903 A41 1.76799 0.00061 0.00000 -0.00397 -0.00403 1.76396 A42 1.64199 -0.00036 0.00000 -0.01276 -0.01276 1.62923 A43 1.68910 -0.00022 0.00000 0.00218 0.00224 1.69135 A44 2.06813 -0.00058 0.00000 0.00822 0.00806 2.07619 A45 2.03006 -0.00007 0.00000 0.00306 0.00310 2.03317 A46 2.10068 0.00066 0.00000 -0.00507 -0.00506 2.09561 A47 2.05632 0.00004 0.00000 0.00184 0.00173 2.05805 A48 2.10279 0.00012 0.00000 -0.00080 -0.00075 2.10204 A49 2.10992 -0.00006 0.00000 -0.00089 -0.00084 2.10908 D1 0.10838 -0.00099 0.00000 -0.01998 -0.02004 0.08834 D2 -3.00331 -0.00114 0.00000 -0.02628 -0.02638 -3.02969 D3 -0.08749 0.00075 0.00000 0.02126 0.02130 -0.06619 D4 -2.80920 0.00078 0.00000 0.03858 0.03855 -2.77064 D5 1.83190 0.00018 0.00000 0.03445 0.03425 1.86616 D6 3.01615 0.00093 0.00000 0.02929 0.02937 3.04552 D7 0.29444 0.00097 0.00000 0.04661 0.04663 0.34107 D8 -1.34764 0.00036 0.00000 0.04249 0.04232 -1.30532 D9 -0.08884 0.00099 0.00000 0.01146 0.01154 -0.07730 D10 3.02914 0.00109 0.00000 0.01583 0.01594 3.04508 D11 0.03436 -0.00064 0.00000 0.00183 0.00179 0.03615 D12 2.68479 -0.00051 0.00000 0.01173 0.01175 2.69653 D13 -1.93664 0.00009 0.00000 0.00784 0.00806 -1.92858 D14 -3.07744 -0.00076 0.00000 -0.00366 -0.00374 -3.08118 D15 -0.42701 -0.00064 0.00000 0.00624 0.00622 -0.42080 D16 1.23474 -0.00004 0.00000 0.00234 0.00253 1.23727 D17 0.03153 -0.00006 0.00000 -0.01370 -0.01370 0.01783 D18 2.72279 -0.00023 0.00000 -0.03269 -0.03264 2.69015 D19 -1.78244 -0.00066 0.00000 -0.03016 -0.03021 -1.81266 D20 -2.57868 -0.00016 0.00000 -0.02491 -0.02495 -2.60363 D21 0.11258 -0.00033 0.00000 -0.04390 -0.04389 0.06869 D22 1.89053 -0.00076 0.00000 -0.04137 -0.04146 1.84907 D23 1.90108 0.00030 0.00000 -0.02081 -0.02078 1.88031 D24 -1.69084 0.00014 0.00000 -0.03979 -0.03972 -1.73056 D25 0.08711 -0.00029 0.00000 -0.03727 -0.03730 0.04981 D26 0.81532 -0.00015 0.00000 0.02858 0.02862 0.84394 D27 2.91202 -0.00072 0.00000 0.03286 0.03281 2.94483 D28 -1.25497 -0.00015 0.00000 0.02571 0.02570 -1.22927 D29 -1.13445 0.00044 0.00000 0.02959 0.02962 -1.10483 D30 0.96225 -0.00014 0.00000 0.03386 0.03381 0.99606 D31 3.07845 0.00043 0.00000 0.02672 0.02670 3.10515 D32 2.91224 0.00026 0.00000 0.03003 0.03007 2.94231 D33 -1.27425 -0.00032 0.00000 0.03430 0.03426 -1.23999 D34 0.84195 0.00025 0.00000 0.02716 0.02715 0.86910 D35 -3.04180 0.00051 0.00000 0.02340 0.02343 -3.01836 D36 -0.92720 0.00015 0.00000 0.02102 0.02096 -0.90624 D37 1.12901 0.00038 0.00000 0.02546 0.02545 1.15446 D38 -1.10994 0.00001 0.00000 0.02956 0.02964 -1.08031 D39 1.00465 -0.00035 0.00000 0.02717 0.02716 1.03181 D40 3.06086 -0.00012 0.00000 0.03162 0.03165 3.09251 D41 1.12680 0.00033 0.00000 0.02738 0.02743 1.15423 D42 -3.04179 -0.00003 0.00000 0.02500 0.02496 -3.01683 D43 -0.98557 0.00020 0.00000 0.02944 0.02944 -0.95613 D44 1.18250 0.00104 0.00000 0.00619 0.00611 1.18860 D45 -0.59059 0.00033 0.00000 -0.00571 -0.00565 -0.59624 D46 2.91812 0.00071 0.00000 0.00729 0.00727 2.92539 D47 -1.77596 0.00037 0.00000 0.00349 0.00342 -1.77254 D48 2.73414 -0.00034 0.00000 -0.00841 -0.00834 2.72580 D49 -0.04033 0.00003 0.00000 0.00459 0.00459 -0.03575 D50 0.01894 -0.00003 0.00000 -0.00810 -0.00810 0.01084 D51 -2.94423 -0.00058 0.00000 -0.00893 -0.00892 -2.95316 D52 2.97770 0.00062 0.00000 -0.00532 -0.00533 2.97238 D53 0.01453 0.00006 0.00000 -0.00615 -0.00615 0.00838 D54 -1.22149 -0.00033 0.00000 0.02979 0.02994 -1.19155 D55 0.93802 -0.00006 0.00000 0.03205 0.03211 0.97013 D56 2.94786 -0.00003 0.00000 0.03264 0.03276 2.98062 D57 0.47891 0.00001 0.00000 0.03878 0.03879 0.51770 D58 2.63841 0.00028 0.00000 0.04103 0.04096 2.67937 D59 -1.63493 0.00030 0.00000 0.04162 0.04161 -1.59332 D60 -3.01375 -0.00034 0.00000 0.02538 0.02543 -2.98832 D61 -0.85424 -0.00007 0.00000 0.02764 0.02760 -0.82664 D62 1.15560 -0.00005 0.00000 0.02823 0.02825 1.18385 D63 0.14020 -0.00022 0.00000 -0.05354 -0.05355 0.08665 D64 2.31770 -0.00019 0.00000 -0.05615 -0.05622 2.26147 D65 -1.92773 -0.00025 0.00000 -0.06003 -0.06003 -1.98776 D66 -2.02072 -0.00047 0.00000 -0.05645 -0.05640 -2.07711 D67 0.15678 -0.00044 0.00000 -0.05906 -0.05907 0.09771 D68 2.19454 -0.00050 0.00000 -0.06294 -0.06287 2.13166 D69 2.24131 -0.00041 0.00000 -0.05851 -0.05852 2.18278 D70 -1.86439 -0.00037 0.00000 -0.06113 -0.06119 -1.92558 D71 0.17337 -0.00043 0.00000 -0.06500 -0.06500 0.10837 D72 1.07063 0.00050 0.00000 0.02747 0.02733 1.09796 D73 -0.69233 0.00074 0.00000 0.04233 0.04233 -0.65000 D74 2.87667 0.00056 0.00000 0.02878 0.02869 2.90536 D75 -1.10186 0.00029 0.00000 0.03003 0.02998 -1.07188 D76 -2.86482 0.00053 0.00000 0.04488 0.04498 -2.81984 D77 0.70418 0.00034 0.00000 0.03134 0.03134 0.73552 D78 -3.12227 0.00027 0.00000 0.03319 0.03308 -3.08919 D79 1.39795 0.00051 0.00000 0.04805 0.04808 1.44603 D80 -1.31623 0.00033 0.00000 0.03450 0.03444 -1.28179 D81 -1.20361 -0.00077 0.00000 0.00123 0.00136 -1.20225 D82 1.75880 -0.00019 0.00000 0.00208 0.00220 1.76100 D83 0.63249 -0.00040 0.00000 -0.00898 -0.00905 0.62344 D84 -2.68829 0.00018 0.00000 -0.00813 -0.00821 -2.69650 D85 -2.95428 -0.00040 0.00000 0.00734 0.00729 -2.94699 D86 0.00813 0.00017 0.00000 0.00819 0.00813 0.01626 Item Value Threshold Converged? Maximum Force 0.007120 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.119525 0.001800 NO RMS Displacement 0.029684 0.001200 NO Predicted change in Energy=-7.103923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628426 -1.166996 -0.294494 2 8 0 -2.246724 -0.049824 0.307360 3 6 0 -1.631708 1.107613 -0.210014 4 6 0 -0.506805 0.702588 -1.099604 5 6 0 -0.497942 -0.695958 -1.137135 6 1 0 -0.177945 1.371120 -1.900046 7 1 0 -0.107189 -1.319646 -1.944081 8 8 0 -2.118536 2.174647 0.128003 9 8 0 -2.125000 -2.254156 -0.047602 10 6 0 2.097594 -0.710476 -0.669390 11 6 0 1.154868 -1.354587 0.138000 12 6 0 0.732168 -0.742371 1.427561 13 6 0 0.797922 0.779436 1.425345 14 6 0 1.158929 1.352632 0.097871 15 6 0 2.095690 0.684349 -0.695723 16 1 0 2.702163 -1.280636 -1.389515 17 1 0 0.983455 -2.438651 0.037296 18 1 0 -0.304655 -1.082283 1.697929 19 1 0 -0.172923 1.209354 1.792366 20 1 0 0.999323 2.435677 -0.029839 21 1 0 2.692509 1.228102 -1.441803 22 1 0 1.409437 -1.141182 2.234040 23 1 0 1.591307 1.113681 2.152156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411593 0.000000 3 C 2.276179 1.409106 0.000000 4 C 2.324130 2.360719 1.490243 0.000000 5 C 1.486579 2.358452 2.323326 1.399077 0.000000 6 H 3.335224 3.342389 2.244787 1.093522 2.226486 7 H 2.249134 3.355451 3.350035 2.227614 1.092171 8 O 3.403717 2.235368 1.220582 2.504328 3.530902 9 O 1.220434 2.236045 3.401647 3.530949 2.502476 10 C 3.772556 4.501511 4.174226 2.994115 2.637385 11 C 2.822936 3.647180 3.734775 2.919724 2.188959 12 C 2.952658 3.257035 3.419357 3.163783 2.844818 13 C 3.554378 3.347750 2.947066 2.843165 3.228367 14 C 3.777807 3.689071 2.818241 2.152016 2.909842 15 C 4.178218 4.516829 3.782665 2.633710 2.971029 16 H 4.468332 5.374548 5.086982 3.783477 3.262854 17 H 2.923887 4.026598 4.413188 3.657977 2.571149 18 H 2.393595 2.602170 3.193268 3.324578 2.867786 19 H 3.481452 2.844542 2.479501 2.954958 3.509676 20 H 4.467030 4.102224 2.952717 2.533065 3.643493 21 H 5.071813 5.393393 4.497852 3.260195 3.738155 22 H 3.952564 4.274421 4.503225 4.264347 3.898864 23 H 4.642657 4.414465 3.995961 3.891660 4.296416 6 7 8 9 10 6 H 0.000000 7 H 2.692056 0.000000 8 O 2.919680 4.533116 0.000000 9 O 4.512781 2.922586 4.432288 0.000000 10 C 3.320487 2.618586 5.170640 4.538707 0.000000 11 C 3.655065 2.434968 4.813602 3.406054 1.398389 12 C 4.045753 3.522178 4.280696 3.553169 2.502520 13 C 3.515769 4.071658 3.483596 4.462703 2.880433 14 C 2.404006 3.593563 3.379112 4.879987 2.392947 15 C 2.662980 3.229097 4.545241 5.183541 1.395075 16 H 3.948097 2.863830 6.122171 5.103918 1.099621 17 H 4.429052 2.523397 5.559955 3.115083 2.174235 18 H 4.356680 3.655075 4.045049 2.780974 3.393116 19 H 3.695957 4.512338 2.736294 4.380866 3.860212 20 H 2.452940 4.357883 3.132746 5.635268 3.393155 21 H 2.910317 3.818587 5.148436 6.105596 2.169938 22 H 5.091376 4.448449 5.279840 4.351649 3.014792 23 H 4.429093 5.058174 4.357267 5.476513 3.397793 11 12 13 14 15 11 C 0.000000 12 C 1.488775 0.000000 13 C 2.517681 1.523228 0.000000 14 C 2.707520 2.517784 1.490325 0.000000 15 C 2.395308 2.898802 2.488408 1.397825 0.000000 16 H 2.175522 3.479443 3.974099 3.395289 2.170328 17 H 1.102143 2.207566 3.509585 3.795825 3.395219 18 H 2.153540 1.124118 2.180820 3.260533 3.822592 19 H 3.327724 2.182087 1.123421 2.160016 3.407759 20 H 3.797166 3.506476 2.213879 1.102166 2.170846 21 H 3.395645 3.994865 3.465732 2.176688 1.099316 22 H 2.122199 1.126122 2.171799 3.293187 3.519519 23 H 3.215533 2.169812 1.126692 2.112850 2.923892 16 17 18 19 20 16 H 0.000000 17 H 2.516098 0.000000 18 H 4.314233 2.501333 0.000000 19 H 4.958884 4.210157 2.297362 0.000000 20 H 4.308058 4.874817 4.130567 2.489670 0.000000 21 H 2.509301 4.307398 4.917193 4.320983 2.513714 22 H 3.849771 2.586614 1.796941 2.867745 4.252912 23 H 4.417034 4.178658 2.936538 1.803084 2.619011 21 22 23 21 H 0.000000 22 H 4.557587 0.000000 23 H 3.760622 2.263667 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 -1.459592 -1.114833 -0.220790 2 8 0 -2.035977 0.048157 0.334034 3 6 0 -1.383542 1.160032 -0.234862 4 6 0 -0.277467 0.678007 -1.109547 5 6 0 -0.317319 -0.720313 -1.086517 6 1 0 0.070719 1.299492 -1.939193 7 1 0 0.047846 -1.391496 -1.866905 8 8 0 -1.831489 2.256989 0.058139 9 8 0 -1.992458 -2.172345 0.074471 10 6 0 2.278267 -0.805129 -0.626589 11 6 0 1.317470 -1.380525 0.210836 12 6 0 0.922195 -0.698850 1.473978 13 6 0 1.040713 0.818223 1.405672 14 6 0 1.415300 1.320650 0.053518 15 6 0 2.324652 0.586477 -0.713282 16 1 0 2.859374 -1.426575 -1.323214 17 1 0 1.108078 -2.461288 0.157691 18 1 0 -0.124549 -0.990413 1.762005 19 1 0 0.087068 1.297176 1.756726 20 1 0 1.292793 2.402080 -0.120471 21 1 0 2.936553 1.076377 -1.484042 22 1 0 1.588909 -1.085854 2.294875 23 1 0 1.848547 1.155659 2.114879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205388 0.8787824 0.6757726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5705739986 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497311648995E-01 A.U. after 15 cycles Convg = 0.4896D-08 -V/T = 0.9997 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 -0.001245623 -0.000679460 0.000611225 2 8 -0.001210355 -0.000345569 -0.002037708 3 6 -0.000770261 0.001115405 0.000749184 4 6 -0.000834418 0.011157228 -0.000637023 5 6 0.001066972 -0.010790399 -0.000166358 6 1 0.000328527 -0.000046203 -0.000190473 7 1 -0.000535260 -0.000228597 -0.000440893 8 8 0.000860410 -0.000448249 0.000805628 9 8 0.001004129 0.000177507 0.001135166 10 6 -0.003817217 -0.003971012 0.002908541 11 6 0.003677152 0.001695686 -0.003293137 12 6 0.000049281 0.000546644 -0.000123319 13 6 0.000197075 -0.000237412 -0.000439503 14 6 0.003371832 -0.000332286 -0.000908314 15 6 -0.002088048 0.002108083 0.000948385 16 1 0.000036095 -0.000044136 0.000343781 17 1 0.000288978 0.000078819 0.000315228 18 1 -0.000089994 0.000003276 0.000087230 19 1 -0.000235137 -0.000236419 -0.000870918 20 1 -0.000109082 0.000065680 0.001033036 21 1 0.000154812 0.000139277 0.000238494 22 1 0.000379305 0.000188202 -0.000384408 23 1 -0.000479172 0.000083935 0.000316155 ------------------------------------------------------------------- Cartesian Forces: Max 0.011157228 RMS 0.002252220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009083189 RMS 0.000995279 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 Eigenvalues --- -0.06888 -0.00173 0.00192 0.00376 0.00905 Eigenvalues --- 0.01099 0.01454 0.01510 0.01923 0.02192 Eigenvalues --- 0.02297 0.02371 0.02805 0.02963 0.03117 Eigenvalues --- 0.03136 0.03366 0.03694 0.03748 0.03844 Eigenvalues --- 0.03983 0.04050 0.04252 0.04616 0.04734 Eigenvalues --- 0.05720 0.07415 0.08678 0.08772 0.09857 Eigenvalues --- 0.09943 0.10000 0.10273 0.10925 0.13473 Eigenvalues --- 0.14184 0.15395 0.16870 0.17778 0.22817 Eigenvalues --- 0.28821 0.29678 0.29751 0.31470 0.32248 Eigenvalues --- 0.33093 0.33296 0.35034 0.36182 0.37144 Eigenvalues --- 0.37871 0.39483 0.40411 0.40706 0.41134 Eigenvalues --- 0.43330 0.45036 0.48648 0.59391 0.64441 Eigenvalues --- 0.84805 1.18812 1.196271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60877 0.58522 -0.12537 -0.11920 0.11847 R7 D83 D12 D18 D73 1 -0.11106 -0.11087 0.11076 0.10965 0.10861 RFO step: Lambda0=3.334783788D-06 Lambda=-3.10624688D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.01808951 RMS(Int)= 0.00051848 Iteration 2 RMS(Cart)= 0.00071107 RMS(Int)= 0.00012320 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00012320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66752 0.00079 0.00000 -0.00132 -0.00137 2.66616 R2 2.80923 0.00071 0.00000 0.00051 0.00048 2.80970 R3 2.30629 -0.00034 0.00000 -0.00020 -0.00020 2.30609 R4 2.66282 0.00130 0.00000 0.00039 0.00039 2.66321 R5 2.81615 0.00054 0.00000 -0.00316 -0.00311 2.81304 R6 2.30656 -0.00051 0.00000 -0.00022 -0.00022 2.30634 R7 2.64387 0.00908 0.00000 0.01667 0.01661 2.66049 R8 2.06646 0.00021 0.00000 -0.00027 -0.00027 2.06619 R9 4.06672 0.00049 0.00000 0.01322 0.01321 4.07993 R10 2.06390 0.00026 0.00000 0.00066 0.00066 2.06456 R11 4.13653 -0.00004 0.00000 -0.01285 -0.01289 4.12364 R12 2.64257 -0.00455 0.00000 -0.00645 -0.00644 2.63613 R13 2.63631 0.00310 0.00000 0.00422 0.00430 2.64061 R14 2.07798 -0.00018 0.00000 -0.00023 -0.00023 2.07775 R15 2.81338 -0.00017 0.00000 -0.00142 -0.00145 2.81193 R16 2.08275 -0.00015 0.00000 0.00023 0.00023 2.08297 R17 2.87848 -0.00046 0.00000 -0.00218 -0.00218 2.87631 R18 2.12428 0.00010 0.00000 0.00089 0.00089 2.12516 R19 2.12806 -0.00011 0.00000 -0.00024 -0.00024 2.12782 R20 2.81631 -0.00095 0.00000 -0.00243 -0.00240 2.81390 R21 2.12296 -0.00017 0.00000 0.00003 0.00003 2.12299 R22 2.12914 -0.00011 0.00000 0.00013 0.00013 2.12927 R23 2.64151 -0.00186 0.00000 -0.00445 -0.00438 2.63713 R24 2.08279 -0.00004 0.00000 -0.00037 -0.00037 2.08242 R25 2.07741 -0.00001 0.00000 -0.00026 -0.00026 2.07715 A1 1.90075 -0.00032 0.00000 0.00082 0.00011 1.90086 A2 2.02698 0.00008 0.00000 -0.00094 -0.00071 2.02627 A3 2.35512 0.00025 0.00000 0.00070 0.00093 2.35605 A4 1.87796 0.00233 0.00000 0.00751 0.00662 1.88457 A5 1.90222 -0.00039 0.00000 0.00008 -0.00048 1.90175 A6 2.02896 0.00010 0.00000 -0.00196 -0.00176 2.02721 A7 2.35178 0.00029 0.00000 0.00225 0.00245 2.35423 A8 1.86761 -0.00076 0.00000 0.00016 -0.00013 1.86748 A9 2.09186 0.00053 0.00000 0.00385 0.00403 2.09589 A10 1.74164 0.00066 0.00000 0.01668 0.01678 1.75843 A11 2.20134 0.00035 0.00000 -0.00454 -0.00448 2.19686 A12 1.88806 -0.00099 0.00000 0.00431 0.00426 1.89232 A13 1.56066 0.00024 0.00000 -0.01678 -0.01682 1.54384 A14 1.87205 -0.00076 0.00000 -0.00187 -0.00213 1.86992 A15 2.10590 0.00032 0.00000 0.00301 0.00291 2.10881 A16 1.72001 0.00074 0.00000 0.01202 0.01215 1.73216 A17 2.20548 0.00049 0.00000 -0.01060 -0.01052 2.19496 A18 1.86495 -0.00089 0.00000 -0.00592 -0.00591 1.85904 A19 1.55923 0.00015 0.00000 0.01423 0.01418 1.57341 A20 2.06066 0.00065 0.00000 0.00314 0.00308 2.06374 A21 2.10590 -0.00047 0.00000 -0.00034 -0.00031 2.10559 A22 2.10227 -0.00008 0.00000 -0.00195 -0.00192 2.10035 A23 1.60490 0.00058 0.00000 -0.00081 -0.00081 1.60409 A24 1.73804 0.00005 0.00000 -0.00847 -0.00843 1.72962 A25 1.69642 -0.00043 0.00000 0.01485 0.01483 1.71125 A26 2.09683 -0.00062 0.00000 0.00348 0.00338 2.10021 A27 2.10035 0.00046 0.00000 0.00095 0.00098 2.10133 A28 2.02580 0.00007 0.00000 -0.00634 -0.00629 2.01951 A29 1.97939 0.00063 0.00000 0.00371 0.00362 1.98302 A30 1.92395 -0.00031 0.00000 -0.00431 -0.00427 1.91969 A31 1.87962 -0.00017 0.00000 0.00017 0.00017 1.87979 A32 1.92012 0.00012 0.00000 -0.00072 -0.00070 1.91943 A33 1.90593 -0.00055 0.00000 0.00024 0.00026 1.90619 A34 1.84978 0.00024 0.00000 0.00080 0.00079 1.85057 A35 1.97796 0.00043 0.00000 0.00099 0.00097 1.97893 A36 1.92256 0.00029 0.00000 0.00155 0.00158 1.92413 A37 1.90270 -0.00055 0.00000 -0.00133 -0.00135 1.90135 A38 1.93173 -0.00045 0.00000 -0.00214 -0.00216 1.92957 A39 1.86494 0.00010 0.00000 0.00004 0.00006 1.86500 A40 1.85903 0.00015 0.00000 0.00084 0.00084 1.85987 A41 1.76396 0.00009 0.00000 -0.00790 -0.00788 1.75608 A42 1.62923 0.00024 0.00000 -0.00896 -0.00897 1.62026 A43 1.69135 -0.00031 0.00000 0.00450 0.00449 1.69583 A44 2.07619 -0.00075 0.00000 0.00166 0.00157 2.07776 A45 2.03317 -0.00028 0.00000 0.00103 0.00101 2.03418 A46 2.09561 0.00104 0.00000 0.00253 0.00254 2.09816 A47 2.05805 0.00009 0.00000 0.00169 0.00168 2.05973 A48 2.10204 0.00017 0.00000 -0.00084 -0.00086 2.10118 A49 2.10908 -0.00017 0.00000 0.00087 0.00085 2.10992 D1 0.08834 -0.00087 0.00000 -0.06982 -0.06994 0.01840 D2 -3.02969 -0.00106 0.00000 -0.09043 -0.09055 -3.12024 D3 -0.06619 0.00065 0.00000 0.04838 0.04827 -0.01792 D4 -2.77064 0.00045 0.00000 0.07075 0.07079 -2.69986 D5 1.86616 -0.00023 0.00000 0.04612 0.04599 1.91215 D6 3.04552 0.00089 0.00000 0.07448 0.07441 3.11993 D7 0.34107 0.00069 0.00000 0.09686 0.09693 0.43800 D8 -1.30532 0.00001 0.00000 0.07222 0.07213 -1.23319 D9 -0.07730 0.00088 0.00000 0.06512 0.06521 -0.01209 D10 3.04508 0.00103 0.00000 0.08152 0.08161 3.12670 D11 0.03615 -0.00061 0.00000 -0.03543 -0.03531 0.00084 D12 2.69653 -0.00033 0.00000 -0.03792 -0.03788 2.65866 D13 -1.92858 0.00045 0.00000 -0.04691 -0.04679 -1.97537 D14 -3.08118 -0.00080 0.00000 -0.05607 -0.05601 -3.13720 D15 -0.42080 -0.00053 0.00000 -0.05855 -0.05858 -0.47938 D16 1.23727 0.00026 0.00000 -0.06754 -0.06749 1.16978 D17 0.01783 -0.00002 0.00000 -0.00770 -0.00771 0.01013 D18 2.69015 0.00011 0.00000 -0.02713 -0.02714 2.66301 D19 -1.81266 -0.00019 0.00000 -0.01804 -0.01809 -1.83075 D20 -2.60363 -0.00035 0.00000 -0.00814 -0.00809 -2.61172 D21 0.06869 -0.00022 0.00000 -0.02757 -0.02753 0.04116 D22 1.84907 -0.00052 0.00000 -0.01848 -0.01847 1.83059 D23 1.88031 -0.00002 0.00000 0.01305 0.01309 1.89340 D24 -1.73056 0.00011 0.00000 -0.00637 -0.00634 -1.73691 D25 0.04981 -0.00019 0.00000 0.00272 0.00271 0.05253 D26 0.84394 -0.00063 0.00000 0.00771 0.00763 0.85157 D27 2.94483 -0.00133 0.00000 0.00565 0.00560 2.95043 D28 -1.22927 -0.00027 0.00000 0.00727 0.00722 -1.22205 D29 -1.10483 0.00024 0.00000 -0.00086 -0.00083 -1.10566 D30 0.99606 -0.00045 0.00000 -0.00292 -0.00286 0.99320 D31 3.10515 0.00060 0.00000 -0.00130 -0.00124 3.10390 D32 2.94231 0.00001 0.00000 0.00986 0.00981 2.95212 D33 -1.23999 -0.00068 0.00000 0.00780 0.00778 -1.23221 D34 0.86910 0.00037 0.00000 0.00942 0.00940 0.87850 D35 -3.01836 0.00100 0.00000 -0.00255 -0.00231 -3.02067 D36 -0.90624 0.00050 0.00000 -0.00036 -0.00019 -0.90644 D37 1.15446 0.00048 0.00000 -0.00509 -0.00493 1.14952 D38 -1.08031 0.00021 0.00000 -0.00162 -0.00165 -1.08195 D39 1.03181 -0.00029 0.00000 0.00057 0.00047 1.03228 D40 3.09251 -0.00031 0.00000 -0.00416 -0.00427 3.08824 D41 1.15423 0.00059 0.00000 -0.00891 -0.00890 1.14533 D42 -3.01683 0.00010 0.00000 -0.00672 -0.00679 -3.02362 D43 -0.95613 0.00007 0.00000 -0.01146 -0.01153 -0.96766 D44 1.18860 0.00085 0.00000 0.00735 0.00739 1.19599 D45 -0.59624 0.00054 0.00000 0.01717 0.01719 -0.57905 D46 2.92539 0.00076 0.00000 0.02431 0.02434 2.94973 D47 -1.77254 0.00019 0.00000 0.00220 0.00222 -1.77032 D48 2.72580 -0.00012 0.00000 0.01202 0.01202 2.73782 D49 -0.03575 0.00009 0.00000 0.01917 0.01917 -0.01658 D50 0.01084 0.00001 0.00000 0.00413 0.00413 0.01497 D51 -2.95316 -0.00056 0.00000 -0.00675 -0.00676 -2.95992 D52 2.97238 0.00062 0.00000 0.00944 0.00945 2.98183 D53 0.00838 0.00005 0.00000 -0.00144 -0.00144 0.00694 D54 -1.19155 -0.00083 0.00000 -0.02252 -0.02251 -1.21406 D55 0.97013 -0.00044 0.00000 -0.02406 -0.02405 0.94608 D56 2.98062 -0.00041 0.00000 -0.02528 -0.02525 2.95537 D57 0.51770 -0.00026 0.00000 -0.02777 -0.02778 0.48991 D58 2.67937 0.00012 0.00000 -0.02931 -0.02933 2.65005 D59 -1.59332 0.00015 0.00000 -0.03053 -0.03053 -1.62385 D60 -2.98832 -0.00038 0.00000 -0.03320 -0.03321 -3.02153 D61 -0.82664 0.00001 0.00000 -0.03474 -0.03475 -0.86139 D62 1.18385 0.00004 0.00000 -0.03596 -0.03595 1.14790 D63 0.08665 -0.00007 0.00000 0.01791 0.01794 0.10460 D64 2.26147 -0.00012 0.00000 0.01703 0.01705 2.27852 D65 -1.98776 -0.00009 0.00000 0.01815 0.01817 -1.96958 D66 -2.07711 -0.00022 0.00000 0.02141 0.02143 -2.05568 D67 0.09771 -0.00027 0.00000 0.02053 0.02054 0.11824 D68 2.13166 -0.00024 0.00000 0.02165 0.02166 2.15332 D69 2.18278 -0.00026 0.00000 0.02072 0.02072 2.20351 D70 -1.92558 -0.00031 0.00000 0.01983 0.01983 -1.90575 D71 0.10837 -0.00029 0.00000 0.02096 0.02096 0.12933 D72 1.09796 0.00087 0.00000 -0.01398 -0.01395 1.08401 D73 -0.65000 0.00076 0.00000 0.00083 0.00086 -0.64914 D74 2.90536 0.00047 0.00000 -0.01284 -0.01283 2.89253 D75 -1.07188 0.00052 0.00000 -0.01510 -0.01509 -1.08697 D76 -2.81984 0.00040 0.00000 -0.00029 -0.00027 -2.82011 D77 0.73552 0.00012 0.00000 -0.01397 -0.01396 0.72156 D78 -3.08919 0.00051 0.00000 -0.01501 -0.01500 -3.10419 D79 1.44603 0.00040 0.00000 -0.00020 -0.00019 1.44585 D80 -1.28179 0.00012 0.00000 -0.01388 -0.01388 -1.29567 D81 -1.20225 -0.00066 0.00000 0.00117 0.00114 -1.20111 D82 1.76100 -0.00005 0.00000 0.01192 0.01190 1.77291 D83 0.62344 -0.00056 0.00000 -0.01293 -0.01295 0.61049 D84 -2.69650 0.00005 0.00000 -0.00218 -0.00218 -2.69868 D85 -2.94699 -0.00061 0.00000 0.00088 0.00088 -2.94611 D86 0.01626 0.00000 0.00000 0.01163 0.01164 0.02791 Item Value Threshold Converged? Maximum Force 0.009083 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.109725 0.001800 NO RMS Displacement 0.018071 0.001200 NO Predicted change in Energy=-8.431977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634822 -1.175635 -0.297875 2 8 0 -2.294402 -0.054873 0.249296 3 6 0 -1.642917 1.104204 -0.217889 4 6 0 -0.505837 0.701623 -1.090184 5 6 0 -0.496867 -0.705613 -1.131423 6 1 0 -0.163041 1.368100 -1.886285 7 1 0 -0.112443 -1.317932 -1.950498 8 8 0 -2.106966 2.169504 0.155375 9 8 0 -2.096902 -2.266413 -0.004807 10 6 0 2.091825 -0.708317 -0.674227 11 6 0 1.157140 -1.352818 0.136297 12 6 0 0.724469 -0.737352 1.420106 13 6 0 0.807288 0.782457 1.426217 14 6 0 1.169249 1.359942 0.102293 15 6 0 2.093051 0.688798 -0.699953 16 1 0 2.694440 -1.277648 -1.396456 17 1 0 1.000625 -2.440556 0.050788 18 1 0 -0.321353 -1.066113 1.670849 19 1 0 -0.156918 1.222823 1.798361 20 1 0 1.009765 2.443106 -0.022835 21 1 0 2.691078 1.230663 -1.446237 22 1 0 1.383375 -1.147699 2.235777 23 1 0 1.607675 1.102181 2.151992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410868 0.000000 3 C 2.281257 1.409311 0.000000 4 C 2.329476 2.359123 1.488597 0.000000 5 C 1.486831 2.358173 2.328822 1.407868 0.000000 6 H 3.340626 3.335906 2.245712 1.093379 2.231937 7 H 2.251455 3.345947 3.348288 2.230135 1.092520 8 O 3.408565 2.234236 1.220463 2.503938 3.537593 9 O 1.220328 2.234834 3.407722 3.538187 2.503093 10 C 3.774643 4.529777 4.176335 2.984762 2.628757 11 C 2.831069 3.689251 3.742021 2.913843 2.182138 12 C 2.951238 3.309102 3.417436 3.144179 2.828952 13 C 3.573586 3.421512 2.968182 2.839561 3.233681 14 C 3.801592 3.744355 2.841864 2.159004 2.926519 15 C 4.187460 4.550151 3.789776 2.628054 2.972915 16 H 4.467639 5.393721 5.086737 3.775326 3.252984 17 H 2.944006 4.072848 4.430104 3.666679 2.578785 18 H 2.369192 2.633693 3.166092 3.283631 2.830812 19 H 3.511554 2.932738 2.507494 2.955857 3.523928 20 H 4.490521 4.151082 2.977822 2.543432 3.662422 21 H 5.081577 5.420559 4.506478 3.259897 3.743163 22 H 3.940773 4.320465 4.499998 4.248663 3.881853 23 H 4.658764 4.492797 4.022770 3.890898 4.298607 6 7 8 9 10 6 H 0.000000 7 H 2.687276 0.000000 8 O 2.930780 4.535971 0.000000 9 O 4.526529 2.936564 4.438819 0.000000 10 C 3.296212 2.619026 5.157513 4.518984 0.000000 11 C 3.638284 2.442902 4.802239 3.382802 1.394979 12 C 4.019058 3.521146 4.250456 3.511201 2.501347 13 C 3.501026 4.081635 3.468690 4.447218 2.878247 14 C 2.393638 3.609390 3.375173 4.881563 2.394123 15 C 2.637951 3.233424 4.534779 5.174186 1.397352 16 H 3.924934 2.861324 6.111017 5.086383 1.099498 17 H 4.428570 2.550363 5.560639 3.102916 2.171869 18 H 4.313196 3.636098 3.994283 2.720499 3.383907 19 H 3.687514 4.528947 2.719980 4.380607 3.860031 20 H 2.450216 4.372716 3.133788 5.641921 3.395090 21 H 2.891112 3.822218 5.144688 6.101804 2.171347 22 H 5.070705 4.448747 5.245415 4.287664 3.027058 23 H 4.417446 5.064205 4.350197 5.451888 3.391138 11 12 13 14 15 11 C 0.000000 12 C 1.488009 0.000000 13 C 2.519065 1.522075 0.000000 14 C 2.713000 2.516565 1.489053 0.000000 15 C 2.396547 2.898546 2.486475 1.395508 0.000000 16 H 2.172158 3.479328 3.971505 3.395487 2.171103 17 H 1.102262 2.202770 3.509557 3.804585 3.398508 18 H 2.150114 1.124589 2.179653 3.250847 3.811793 19 H 3.335137 2.182248 1.123435 2.157352 3.404280 20 H 3.802116 3.504110 2.213257 1.101970 2.170161 21 H 3.395844 3.994566 3.464181 2.175000 1.099179 22 H 2.121573 1.125993 2.170890 3.299373 3.534808 23 H 3.208275 2.167853 1.126762 2.111853 2.922339 16 17 18 19 20 16 H 0.000000 17 H 2.513141 0.000000 18 H 4.306752 2.502262 0.000000 19 H 4.958775 4.220695 2.298376 0.000000 20 H 4.309173 4.884225 4.117653 2.483343 0.000000 21 H 2.508807 4.310054 4.905726 4.317240 2.514539 22 H 3.863792 2.567519 1.797748 2.860631 4.258496 23 H 4.408642 4.163478 2.941793 1.803717 2.624014 21 22 23 21 H 0.000000 22 H 4.574267 0.000000 23 H 3.759990 2.262584 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 -1.472911 -1.110966 -0.227358 2 8 0 -2.082975 0.058859 0.272524 3 6 0 -1.384844 1.168525 -0.244593 4 6 0 -0.268560 0.681637 -1.100614 5 6 0 -0.318923 -0.725205 -1.081856 6 1 0 0.099362 1.298617 -1.924900 7 1 0 0.036727 -1.387459 -1.874657 8 8 0 -1.802452 2.267349 0.083615 9 8 0 -1.979500 -2.167843 0.112610 10 6 0 2.268845 -0.817611 -0.628775 11 6 0 1.310532 -1.387086 0.209855 12 6 0 0.908329 -0.699897 1.466905 13 6 0 1.055019 0.813952 1.408118 14 6 0 1.436621 1.318850 0.060254 15 6 0 2.328750 0.575851 -0.714021 16 1 0 2.844616 -1.442035 -1.326972 17 1 0 1.108125 -2.469908 0.171011 18 1 0 -0.149571 -0.973314 1.732972 19 1 0 0.111410 1.310004 1.762577 20 1 0 1.322429 2.401475 -0.110686 21 1 0 2.946598 1.059800 -1.483601 22 1 0 1.552054 -1.102609 2.298351 23 1 0 1.870513 1.130214 2.118427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203575 0.8780376 0.6737008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3729248394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500668303272E-01 A.U. after 15 cycles Convg = 0.4542D-08 -V/T = 0.9997 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 -0.000401762 0.000748374 -0.000008388 2 8 -0.000302670 -0.000412297 0.000164478 3 6 0.000223633 -0.000415472 0.000880108 4 6 -0.000833586 0.002923177 -0.001630832 5 6 0.000827734 -0.001585126 -0.000263063 6 1 -0.000325231 -0.000167532 -0.000355907 7 1 -0.000250453 -0.000487440 0.000432956 8 8 0.000055810 -0.000121861 -0.000012153 9 8 0.000009664 -0.000061201 0.000075449 10 6 -0.000927154 -0.000404693 0.001125346 11 6 0.001298502 0.000451722 -0.002107006 12 6 -0.000448398 0.000203154 0.001097164 13 6 0.000178712 0.000142618 0.000348256 14 6 0.001377840 -0.000549241 -0.000994109 15 6 -0.000141588 -0.000648161 0.000436725 16 1 0.000187546 -0.000035542 0.000155761 17 1 -0.000208500 0.000025670 -0.000351770 18 1 0.000204438 0.000001182 0.000663493 19 1 -0.000324583 -0.000340050 -0.000800231 20 1 -0.000062323 0.000155160 0.000991873 21 1 -0.000003451 0.000082331 -0.000061275 22 1 0.000363846 0.000217408 -0.000206653 23 1 -0.000498025 0.000277819 0.000419777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923177 RMS 0.000715523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001442993 RMS 0.000296991 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 19 20 Eigenvalues --- -0.06871 0.00125 0.00294 0.00782 0.00916 Eigenvalues --- 0.01113 0.01464 0.01518 0.01920 0.02234 Eigenvalues --- 0.02302 0.02390 0.02808 0.02965 0.03121 Eigenvalues --- 0.03138 0.03368 0.03716 0.03761 0.03859 Eigenvalues --- 0.04004 0.04063 0.04251 0.04634 0.04742 Eigenvalues --- 0.05794 0.07415 0.08678 0.08758 0.09860 Eigenvalues --- 0.09966 0.10012 0.10277 0.10951 0.13474 Eigenvalues --- 0.14175 0.15406 0.16871 0.17768 0.22852 Eigenvalues --- 0.28836 0.29730 0.29777 0.31477 0.32250 Eigenvalues --- 0.33094 0.33304 0.35031 0.36246 0.37152 Eigenvalues --- 0.37880 0.39592 0.40411 0.40706 0.41187 Eigenvalues --- 0.43416 0.45035 0.48788 0.59641 0.64496 Eigenvalues --- 0.84820 1.18817 1.196291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D48 D84 1 0.60724 0.58540 -0.12631 0.11955 -0.11929 R7 D83 D12 D18 D73 1 -0.11152 -0.11101 0.11085 0.10903 0.10771 RFO step: Lambda0=3.344007995D-06 Lambda=-6.61716855D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.02583021 RMS(Int)= 0.00042496 Iteration 2 RMS(Cart)= 0.00051151 RMS(Int)= 0.00009098 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66616 -0.00012 0.00000 -0.00134 -0.00139 2.66477 R2 2.80970 0.00026 0.00000 0.00116 0.00116 2.81087 R3 2.30609 0.00007 0.00000 0.00014 0.00014 2.30622 R4 2.66321 0.00031 0.00000 0.00029 0.00025 2.66346 R5 2.81304 0.00035 0.00000 -0.00055 -0.00053 2.81251 R6 2.30634 -0.00013 0.00000 0.00002 0.00002 2.30636 R7 2.66049 0.00144 0.00000 0.00564 0.00567 2.66615 R8 2.06619 0.00006 0.00000 -0.00097 -0.00097 2.06522 R9 4.07993 0.00080 0.00000 0.01138 0.01139 4.09132 R10 2.06456 -0.00014 0.00000 -0.00016 -0.00016 2.06441 R11 4.12364 0.00016 0.00000 -0.01367 -0.01370 4.10995 R12 2.63613 -0.00129 0.00000 -0.00140 -0.00137 2.63476 R13 2.64061 0.00008 0.00000 -0.00019 -0.00014 2.64047 R14 2.07775 0.00002 0.00000 -0.00005 -0.00005 2.07770 R15 2.81193 0.00126 0.00000 0.00162 0.00161 2.81354 R16 2.08297 0.00003 0.00000 -0.00008 -0.00008 2.08290 R17 2.87631 -0.00041 0.00000 -0.00020 -0.00023 2.87608 R18 2.12516 -0.00004 0.00000 -0.00062 -0.00062 2.12455 R19 2.12782 -0.00002 0.00000 0.00028 0.00028 2.12810 R20 2.81390 0.00003 0.00000 0.00034 0.00033 2.81423 R21 2.12299 -0.00012 0.00000 0.00067 0.00067 2.12365 R22 2.12927 0.00000 0.00000 -0.00060 -0.00060 2.12867 R23 2.63713 -0.00011 0.00000 -0.00213 -0.00210 2.63503 R24 2.08242 0.00005 0.00000 0.00038 0.00038 2.08280 R25 2.07715 0.00008 0.00000 0.00032 0.00032 2.07746 A1 1.90086 0.00034 0.00000 0.00134 0.00136 1.90222 A2 2.02627 -0.00018 0.00000 -0.00002 -0.00003 2.02624 A3 2.35605 -0.00016 0.00000 -0.00133 -0.00134 2.35471 A4 1.88457 0.00002 0.00000 0.00016 0.00014 1.88471 A5 1.90175 0.00018 0.00000 0.00083 0.00088 1.90262 A6 2.02721 -0.00011 0.00000 -0.00064 -0.00066 2.02655 A7 2.35423 -0.00007 0.00000 -0.00019 -0.00022 2.35401 A8 1.86748 -0.00026 0.00000 -0.00051 -0.00057 1.86691 A9 2.09589 0.00033 0.00000 0.00366 0.00364 2.09953 A10 1.75843 -0.00006 0.00000 -0.00954 -0.00954 1.74889 A11 2.19686 0.00000 0.00000 0.00101 0.00106 2.19792 A12 1.89232 -0.00054 0.00000 -0.01076 -0.01092 1.88141 A13 1.54384 0.00048 0.00000 0.01115 0.01122 1.55506 A14 1.86992 -0.00028 0.00000 -0.00187 -0.00186 1.86806 A15 2.10881 -0.00002 0.00000 -0.00347 -0.00352 2.10530 A16 1.73216 0.00008 0.00000 0.00196 0.00198 1.73414 A17 2.19496 0.00026 0.00000 0.00207 0.00209 2.19705 A18 1.85904 0.00009 0.00000 0.01018 0.01004 1.86908 A19 1.57341 -0.00008 0.00000 -0.00509 -0.00503 1.56837 A20 2.06374 0.00021 0.00000 -0.00091 -0.00103 2.06271 A21 2.10559 -0.00010 0.00000 0.00111 0.00117 2.10675 A22 2.10035 -0.00009 0.00000 0.00042 0.00048 2.10083 A23 1.60409 0.00033 0.00000 0.00598 0.00606 1.61015 A24 1.72962 -0.00005 0.00000 0.00813 0.00804 1.73766 A25 1.71125 -0.00020 0.00000 -0.00433 -0.00432 1.70693 A26 2.10021 -0.00010 0.00000 -0.00614 -0.00632 2.09388 A27 2.10133 0.00008 0.00000 0.00087 0.00089 2.10222 A28 2.01951 -0.00001 0.00000 0.00154 0.00164 2.02116 A29 1.98302 -0.00022 0.00000 0.00038 -0.00017 1.98284 A30 1.91969 0.00023 0.00000 0.00234 0.00252 1.92220 A31 1.87979 0.00014 0.00000 -0.00459 -0.00443 1.87536 A32 1.91943 -0.00003 0.00000 0.00057 0.00073 1.92015 A33 1.90619 -0.00004 0.00000 -0.00126 -0.00111 1.90508 A34 1.85057 -0.00007 0.00000 0.00259 0.00251 1.85308 A35 1.97893 0.00017 0.00000 0.00244 0.00188 1.98081 A36 1.92413 -0.00003 0.00000 -0.00210 -0.00191 1.92222 A37 1.90135 -0.00009 0.00000 0.00172 0.00184 1.90320 A38 1.92957 -0.00018 0.00000 -0.00394 -0.00376 1.92582 A39 1.86500 0.00004 0.00000 0.00436 0.00451 1.86951 A40 1.85987 0.00008 0.00000 -0.00248 -0.00256 1.85731 A41 1.75608 0.00003 0.00000 -0.01039 -0.01046 1.74562 A42 1.62026 0.00024 0.00000 -0.00004 0.00004 1.62030 A43 1.69583 -0.00007 0.00000 0.00333 0.00330 1.69913 A44 2.07776 -0.00014 0.00000 0.00747 0.00730 2.08506 A45 2.03418 -0.00055 0.00000 -0.00725 -0.00714 2.02704 A46 2.09816 0.00062 0.00000 0.00276 0.00280 2.10096 A47 2.05973 0.00003 0.00000 0.00156 0.00143 2.06116 A48 2.10118 0.00005 0.00000 -0.00026 -0.00019 2.10099 A49 2.10992 -0.00007 0.00000 -0.00131 -0.00125 2.10867 D1 0.01840 0.00001 0.00000 0.00332 0.00328 0.02168 D2 -3.12024 -0.00014 0.00000 0.00412 0.00407 -3.11618 D3 -0.01792 -0.00021 0.00000 -0.00098 -0.00095 -0.01888 D4 -2.69986 -0.00021 0.00000 0.00468 0.00465 -2.69520 D5 1.91215 -0.00016 0.00000 0.01029 0.01018 1.92233 D6 3.11993 -0.00002 0.00000 -0.00200 -0.00195 3.11798 D7 0.43800 -0.00002 0.00000 0.00366 0.00366 0.44165 D8 -1.23319 0.00003 0.00000 0.00927 0.00919 -1.22400 D9 -0.01209 0.00019 0.00000 -0.00430 -0.00427 -0.01636 D10 3.12670 0.00013 0.00000 -0.00523 -0.00519 3.12151 D11 0.00084 -0.00032 0.00000 0.00369 0.00367 0.00451 D12 2.65866 -0.00022 0.00000 0.01131 0.01134 2.66999 D13 -1.97537 0.00038 0.00000 0.01964 0.01972 -1.95565 D14 -3.13720 -0.00025 0.00000 0.00487 0.00483 -3.13236 D15 -0.47938 -0.00015 0.00000 0.01249 0.01250 -0.46688 D16 1.16978 0.00046 0.00000 0.02082 0.02088 1.19066 D17 0.01013 0.00031 0.00000 -0.00161 -0.00162 0.00851 D18 2.66301 0.00021 0.00000 -0.00959 -0.00959 2.65342 D19 -1.83075 0.00030 0.00000 -0.00716 -0.00714 -1.83789 D20 -2.61172 0.00010 0.00000 -0.01071 -0.01072 -2.62244 D21 0.04116 -0.00001 0.00000 -0.01869 -0.01869 0.02247 D22 1.83059 0.00008 0.00000 -0.01625 -0.01625 1.81435 D23 1.89340 -0.00010 0.00000 -0.01731 -0.01730 1.87610 D24 -1.73691 -0.00021 0.00000 -0.02529 -0.02527 -1.76218 D25 0.05253 -0.00012 0.00000 -0.02285 -0.02283 0.02970 D26 0.85157 -0.00065 0.00000 0.00400 0.00417 0.85574 D27 2.95043 -0.00073 0.00000 0.00996 0.00998 2.96042 D28 -1.22205 -0.00006 0.00000 0.01320 0.01328 -1.20877 D29 -1.10566 -0.00015 0.00000 0.01239 0.01248 -1.09318 D30 0.99320 -0.00023 0.00000 0.01835 0.01830 1.01150 D31 3.10390 0.00043 0.00000 0.02160 0.02159 3.12550 D32 2.95212 -0.00022 0.00000 0.00924 0.00935 2.96147 D33 -1.23221 -0.00030 0.00000 0.01520 0.01516 -1.21704 D34 0.87850 0.00036 0.00000 0.01845 0.01846 0.89696 D35 -3.02067 0.00036 0.00000 0.01816 0.01816 -3.00251 D36 -0.90644 0.00032 0.00000 0.01424 0.01412 -0.89232 D37 1.14952 0.00025 0.00000 0.01671 0.01668 1.16620 D38 -1.08195 0.00012 0.00000 0.01982 0.01984 -1.06211 D39 1.03228 0.00008 0.00000 0.01590 0.01580 1.04808 D40 3.08824 0.00000 0.00000 0.01838 0.01836 3.10660 D41 1.14533 0.00039 0.00000 0.02248 0.02251 1.16784 D42 -3.02362 0.00035 0.00000 0.01855 0.01846 -3.00516 D43 -0.96766 0.00028 0.00000 0.02103 0.02102 -0.94664 D44 1.19599 0.00006 0.00000 0.00081 0.00076 1.19675 D45 -0.57905 -0.00006 0.00000 -0.01135 -0.01126 -0.59031 D46 2.94973 0.00003 0.00000 -0.00053 -0.00050 2.94924 D47 -1.77032 -0.00006 0.00000 -0.00321 -0.00328 -1.77360 D48 2.73782 -0.00018 0.00000 -0.01537 -0.01529 2.72253 D49 -0.01658 -0.00009 0.00000 -0.00455 -0.00453 -0.02111 D50 0.01497 -0.00004 0.00000 -0.00774 -0.00774 0.00723 D51 -2.95992 -0.00008 0.00000 -0.00753 -0.00754 -2.96746 D52 2.98183 0.00008 0.00000 -0.00366 -0.00364 2.97818 D53 0.00694 0.00004 0.00000 -0.00345 -0.00345 0.00349 D54 -1.21406 -0.00013 0.00000 0.03740 0.03745 -1.17661 D55 0.94608 -0.00015 0.00000 0.04022 0.04022 0.98629 D56 2.95537 -0.00003 0.00000 0.04199 0.04206 2.99742 D57 0.48991 0.00021 0.00000 0.04798 0.04795 0.53787 D58 2.65005 0.00018 0.00000 0.05080 0.05072 2.70077 D59 -1.62385 0.00030 0.00000 0.05256 0.05256 -1.57129 D60 -3.02153 0.00014 0.00000 0.03760 0.03762 -2.98391 D61 -0.86139 0.00011 0.00000 0.04042 0.04039 -0.82100 D62 1.14790 0.00023 0.00000 0.04218 0.04223 1.19012 D63 0.10460 -0.00016 0.00000 -0.06142 -0.06142 0.04318 D64 2.27852 -0.00029 0.00000 -0.06642 -0.06646 2.21206 D65 -1.96958 -0.00027 0.00000 -0.06961 -0.06957 -2.03915 D66 -2.05568 -0.00028 0.00000 -0.06520 -0.06516 -2.12084 D67 0.11824 -0.00041 0.00000 -0.07021 -0.07020 0.04804 D68 2.15332 -0.00038 0.00000 -0.07340 -0.07331 2.08001 D69 2.20351 -0.00016 0.00000 -0.06791 -0.06795 2.13555 D70 -1.90575 -0.00029 0.00000 -0.07292 -0.07300 -1.97875 D71 0.12933 -0.00026 0.00000 -0.07611 -0.07611 0.05322 D72 1.08401 0.00041 0.00000 0.04176 0.04172 1.12573 D73 -0.64914 0.00015 0.00000 0.04588 0.04591 -0.60323 D74 2.89253 0.00018 0.00000 0.03754 0.03757 2.93010 D75 -1.08697 0.00046 0.00000 0.04577 0.04577 -1.04119 D76 -2.82011 0.00020 0.00000 0.04989 0.04996 -2.77016 D77 0.72156 0.00023 0.00000 0.04156 0.04162 0.76318 D78 -3.10419 0.00044 0.00000 0.04830 0.04823 -3.05596 D79 1.44585 0.00018 0.00000 0.05242 0.05241 1.49826 D80 -1.29567 0.00020 0.00000 0.04409 0.04407 -1.25159 D81 -1.20111 -0.00007 0.00000 0.00212 0.00214 -1.19897 D82 1.77291 -0.00003 0.00000 0.00202 0.00205 1.77496 D83 0.61049 0.00008 0.00000 -0.00855 -0.00863 0.60187 D84 -2.69868 0.00012 0.00000 -0.00864 -0.00871 -2.70739 D85 -2.94611 -0.00023 0.00000 -0.00217 -0.00217 -2.94828 D86 0.02791 -0.00019 0.00000 -0.00227 -0.00226 0.02565 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.123735 0.001800 NO RMS Displacement 0.025829 0.001200 NO Predicted change in Energy=-3.142116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634658 -1.157660 -0.277228 2 8 0 -2.286474 -0.028050 0.259055 3 6 0 -1.636472 1.122745 -0.230535 4 6 0 -0.504221 0.706241 -1.102100 5 6 0 -0.499234 -0.704439 -1.124518 6 1 0 -0.156016 1.361619 -1.904342 7 1 0 -0.128246 -1.330557 -1.939236 8 8 0 -2.098891 2.194059 0.127252 9 8 0 -2.099432 -2.242851 0.032166 10 6 0 2.092238 -0.709059 -0.680708 11 6 0 1.156992 -1.357681 0.124616 12 6 0 0.743564 -0.751722 1.420221 13 6 0 0.782164 0.769742 1.421385 14 6 0 1.169906 1.354742 0.107905 15 6 0 2.096342 0.688158 -0.693170 16 1 0 2.695763 -1.273175 -1.406221 17 1 0 0.996271 -2.444013 0.030059 18 1 0 -0.282934 -1.110848 1.705346 19 1 0 -0.208710 1.181597 1.755217 20 1 0 1.013864 2.439913 -0.005409 21 1 0 2.700455 1.235771 -1.430550 22 1 0 1.443043 -1.139672 2.212948 23 1 0 1.542197 1.117572 2.176526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410135 0.000000 3 C 2.280883 1.409443 0.000000 4 C 2.330757 2.359735 1.488319 0.000000 5 C 1.487447 2.359238 2.330476 1.410867 0.000000 6 H 3.343748 3.339209 2.247318 1.092867 2.234843 7 H 2.249765 3.344691 3.348596 2.233987 1.092438 8 O 3.407805 2.233903 1.220474 2.503574 3.539368 9 O 1.220401 2.234235 3.407430 3.539548 2.503051 10 C 3.775420 4.529906 4.178688 2.987013 2.629204 11 C 2.827508 3.693705 3.752611 2.919630 2.174890 12 C 2.949925 3.324626 3.450100 3.169342 2.832398 13 C 3.527208 3.376984 2.950127 2.833160 3.208865 14 C 3.784979 3.725791 2.836215 2.165033 2.923204 15 C 4.183350 4.541890 3.786396 2.632581 2.976979 16 H 4.476664 5.398719 5.088313 3.774980 3.257426 17 H 2.944643 4.082369 4.440834 3.668428 2.568210 18 H 2.399989 2.697847 3.250944 3.351497 2.867069 19 H 3.411200 2.831757 2.446463 2.911624 3.454622 20 H 4.475610 4.129529 2.968146 2.552045 3.664535 21 H 5.084474 5.414930 4.501305 3.264695 3.754475 22 H 3.958983 4.354618 4.535697 4.264830 3.885942 23 H 4.614108 4.432591 3.987217 3.886697 4.287663 6 7 8 9 10 6 H 0.000000 7 H 2.692545 0.000000 8 O 2.931739 4.536158 0.000000 9 O 4.529805 2.933306 4.437928 0.000000 10 C 3.292360 2.626918 5.162021 4.520045 0.000000 11 C 3.638029 2.431472 4.818261 3.375852 1.394253 12 C 4.040814 3.518672 4.292895 3.497540 2.496927 13 C 3.505846 4.066186 3.464670 4.394228 2.884777 14 C 2.409824 3.617570 3.374887 4.861788 2.394135 15 C 2.644543 3.252180 4.532198 5.169279 1.397278 16 H 3.914449 2.874443 6.112443 5.099326 1.099472 17 H 4.421822 2.526350 5.576844 3.102233 2.171728 18 H 4.377105 3.654473 4.087847 2.716730 3.390595 19 H 3.664363 4.468375 2.692236 4.274409 3.847424 20 H 2.477354 4.388683 3.125266 5.623370 3.396313 21 H 2.898232 3.853096 5.136029 6.105675 2.171302 22 H 5.075975 4.443649 5.292370 4.303712 2.996686 23 H 4.426846 5.071805 4.314611 5.399276 3.435537 11 12 13 14 15 11 C 0.000000 12 C 1.488859 0.000000 13 C 2.519531 1.521954 0.000000 14 C 2.712505 2.518161 1.489227 0.000000 15 C 2.395122 2.893041 2.490996 1.394396 0.000000 16 H 2.172192 3.474446 3.978785 3.395109 2.171307 17 H 1.102221 2.204600 3.508540 3.803518 3.397604 18 H 2.152445 1.124262 2.179837 3.277453 3.827565 19 H 3.312391 2.181002 1.123788 2.155040 3.398727 20 H 3.802513 3.505997 2.208822 1.102172 2.171041 21 H 3.395116 3.988289 3.468509 2.173380 1.099347 22 H 2.119076 1.126140 2.170068 3.275349 3.494751 23 H 3.238147 2.168887 1.126443 2.115193 2.954087 16 17 18 19 20 16 H 0.000000 17 H 2.514366 0.000000 18 H 4.310550 2.494049 0.000000 19 H 4.945357 4.192040 2.294188 0.000000 20 H 4.310230 4.884086 4.149249 2.485528 0.000000 21 H 2.509068 4.310271 4.923523 4.314544 2.515070 22 H 3.832169 2.581843 1.799302 2.885497 4.233052 23 H 4.458976 4.194073 2.918728 1.802019 2.605486 21 22 23 21 H 0.000000 22 H 4.527571 0.000000 23 H 3.790321 2.259714 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 -1.448015 -1.126455 -0.232367 2 8 0 -2.077356 0.028763 0.275455 3 6 0 -1.404388 1.153992 -0.241753 4 6 0 -0.280387 0.693706 -1.101898 5 6 0 -0.303512 -0.716918 -1.089624 6 1 0 0.081069 1.322088 -1.919727 7 1 0 0.055183 -1.370150 -1.888402 8 8 0 -1.845476 2.242780 0.089215 9 8 0 -1.934427 -2.194235 0.103237 10 6 0 2.287211 -0.762239 -0.643736 11 6 0 1.338965 -1.372099 0.176533 12 6 0 0.937283 -0.726342 1.456514 13 6 0 1.006203 0.793619 1.420304 14 6 0 1.405948 1.338296 0.093153 15 6 0 2.319169 0.633889 -0.690541 16 1 0 2.879604 -1.355939 -1.354673 17 1 0 1.156652 -2.457012 0.108582 18 1 0 -0.096260 -1.057829 1.749551 19 1 0 0.023629 1.233216 1.743108 20 1 0 1.271604 2.423244 -0.046931 21 1 0 2.934313 1.151058 -1.440672 22 1 0 1.628637 -1.108533 2.259105 23 1 0 1.772776 1.144709 2.167281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199859 0.8798592 0.6746893 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4869200039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503542529210E-01 A.U. after 15 cycles Convg = 0.3305D-08 -V/T = 0.9997 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 0.000011887 0.000603127 -0.000017887 2 8 -0.000298817 -0.000176901 0.000129678 3 6 0.000121813 -0.000468703 0.000077017 4 6 -0.000142848 -0.000444421 -0.000583133 5 6 0.000149363 0.000928310 -0.000029736 6 1 -0.000139394 -0.000129181 -0.000151402 7 1 -0.000200345 -0.000161736 0.000087979 8 8 0.000028549 0.000046826 0.000067566 9 8 0.000038348 -0.000118988 0.000134593 10 6 0.000017936 0.000330405 0.000249369 11 6 0.000203609 0.000182740 -0.000841927 12 6 -0.000206218 -0.000061963 0.000638660 13 6 0.000156163 0.000137590 0.000318908 14 6 0.000063105 -0.000050265 -0.000422725 15 6 0.000360932 -0.000752880 -0.000017151 16 1 0.000088973 -0.000002416 0.000021309 17 1 -0.000103837 -0.000028955 -0.000137358 18 1 0.000039726 0.000024869 0.000209318 19 1 -0.000121759 -0.000156506 -0.000260613 20 1 0.000023784 0.000069272 0.000445658 21 1 0.000019393 0.000030877 -0.000038804 22 1 0.000132661 0.000061559 -0.000070910 23 1 -0.000243024 0.000137341 0.000191591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928310 RMS 0.000278104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000825358 RMS 0.000143961 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 Eigenvalues --- -0.06840 0.00124 0.00367 0.00702 0.00915 Eigenvalues --- 0.01115 0.01471 0.01533 0.01913 0.02229 Eigenvalues --- 0.02306 0.02406 0.02811 0.02966 0.03132 Eigenvalues --- 0.03134 0.03382 0.03728 0.03764 0.03869 Eigenvalues --- 0.04006 0.04070 0.04246 0.04640 0.04744 Eigenvalues --- 0.05863 0.07418 0.08679 0.08775 0.09867 Eigenvalues --- 0.09967 0.10023 0.10312 0.10952 0.13554 Eigenvalues --- 0.14181 0.15422 0.16876 0.17788 0.22905 Eigenvalues --- 0.28892 0.29770 0.29793 0.31476 0.32265 Eigenvalues --- 0.33098 0.33304 0.35043 0.36288 0.37152 Eigenvalues --- 0.37893 0.39696 0.40411 0.40707 0.41187 Eigenvalues --- 0.43449 0.45041 0.48813 0.59724 0.64536 Eigenvalues --- 0.84847 1.18817 1.196341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60525 0.58541 -0.12766 -0.12045 0.11915 D83 D12 R7 D18 D73 1 -0.11242 0.11140 -0.11065 0.10951 0.10894 RFO step: Lambda0=8.638558336D-07 Lambda=-1.62307601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03194795 RMS(Int)= 0.00040770 Iteration 2 RMS(Cart)= 0.00053195 RMS(Int)= 0.00009898 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 -0.00021 0.00000 -0.00162 -0.00160 2.66317 R2 2.81087 0.00008 0.00000 0.00252 0.00249 2.81335 R3 2.30622 0.00013 0.00000 0.00029 0.00029 2.30651 R4 2.66346 -0.00001 0.00000 0.00033 0.00037 2.66384 R5 2.81251 0.00010 0.00000 -0.00050 -0.00050 2.81202 R6 2.30636 0.00005 0.00000 0.00018 0.00018 2.30654 R7 2.66615 -0.00083 0.00000 -0.00438 -0.00448 2.66167 R8 2.06522 -0.00001 0.00000 -0.00082 -0.00082 2.06440 R9 4.09132 0.00042 0.00000 0.01862 0.01861 4.10993 R10 2.06441 -0.00004 0.00000 0.00047 0.00047 2.06488 R11 4.10995 0.00010 0.00000 -0.01612 -0.01614 4.09380 R12 2.63476 -0.00010 0.00000 -0.00091 -0.00086 2.63389 R13 2.64047 -0.00045 0.00000 -0.00131 -0.00118 2.63929 R14 2.07770 0.00004 0.00000 0.00004 0.00004 2.07774 R15 2.81354 0.00061 0.00000 0.00232 0.00229 2.81583 R16 2.08290 0.00006 0.00000 0.00031 0.00031 2.08320 R17 2.87608 -0.00015 0.00000 -0.00016 -0.00023 2.87585 R18 2.12455 0.00001 0.00000 -0.00040 -0.00040 2.12415 R19 2.12810 0.00001 0.00000 0.00003 0.00003 2.12813 R20 2.81423 0.00020 0.00000 0.00169 0.00167 2.81590 R21 2.12365 -0.00003 0.00000 0.00056 0.00056 2.12421 R22 2.12867 0.00001 0.00000 -0.00058 -0.00058 2.12809 R23 2.63503 0.00038 0.00000 0.00118 0.00125 2.63628 R24 2.08280 0.00002 0.00000 0.00014 0.00014 2.08294 R25 2.07746 0.00005 0.00000 0.00023 0.00023 2.07770 A1 1.90222 0.00024 0.00000 0.00135 0.00126 1.90349 A2 2.02624 -0.00011 0.00000 0.00024 0.00028 2.02653 A3 2.35471 -0.00013 0.00000 -0.00158 -0.00154 2.35317 A4 1.88471 -0.00042 0.00000 -0.00189 -0.00191 1.88280 A5 1.90262 0.00020 0.00000 0.00081 0.00077 1.90339 A6 2.02655 -0.00010 0.00000 -0.00030 -0.00028 2.02626 A7 2.35401 -0.00011 0.00000 -0.00050 -0.00048 2.35353 A8 1.86691 -0.00004 0.00000 0.00098 0.00092 1.86783 A9 2.09953 0.00011 0.00000 0.00211 0.00210 2.10163 A10 1.74889 -0.00015 0.00000 -0.01401 -0.01383 1.73506 A11 2.19792 -0.00007 0.00000 0.00220 0.00223 2.20015 A12 1.88141 -0.00005 0.00000 -0.00565 -0.00604 1.87537 A13 1.55506 0.00019 0.00000 0.00773 0.00787 1.56293 A14 1.86806 0.00001 0.00000 -0.00096 -0.00096 1.86710 A15 2.10530 -0.00003 0.00000 -0.00563 -0.00565 2.09964 A16 1.73414 -0.00014 0.00000 0.00436 0.00453 1.73867 A17 2.19705 0.00002 0.00000 0.00177 0.00176 2.19881 A18 1.86908 0.00013 0.00000 0.00636 0.00599 1.87507 A19 1.56837 -0.00002 0.00000 -0.00109 -0.00094 1.56744 A20 2.06271 0.00002 0.00000 -0.00175 -0.00188 2.06083 A21 2.10675 0.00003 0.00000 0.00154 0.00159 2.10835 A22 2.10083 -0.00005 0.00000 0.00068 0.00073 2.10156 A23 1.61015 0.00020 0.00000 0.01456 0.01450 1.62465 A24 1.73766 -0.00012 0.00000 0.00268 0.00262 1.74028 A25 1.70693 -0.00004 0.00000 -0.00523 -0.00511 1.70182 A26 2.09388 0.00007 0.00000 -0.00441 -0.00455 2.08933 A27 2.10222 -0.00002 0.00000 0.00045 0.00050 2.10272 A28 2.02116 -0.00007 0.00000 -0.00078 -0.00077 2.02039 A29 1.98284 -0.00015 0.00000 -0.00138 -0.00173 1.98112 A30 1.92220 0.00010 0.00000 0.00096 0.00110 1.92330 A31 1.87536 0.00007 0.00000 -0.00295 -0.00287 1.87249 A32 1.92015 -0.00003 0.00000 0.00062 0.00065 1.92081 A33 1.90508 0.00005 0.00000 -0.00009 0.00007 1.90515 A34 1.85308 -0.00002 0.00000 0.00306 0.00300 1.85608 A35 1.98081 -0.00006 0.00000 0.00011 -0.00025 1.98057 A36 1.92222 -0.00004 0.00000 -0.00193 -0.00186 1.92036 A37 1.90320 0.00005 0.00000 0.00271 0.00283 1.90603 A38 1.92582 0.00000 0.00000 -0.00090 -0.00081 1.92500 A39 1.86951 0.00007 0.00000 0.00404 0.00416 1.87367 A40 1.85731 -0.00001 0.00000 -0.00407 -0.00412 1.85319 A41 1.74562 -0.00008 0.00000 -0.00509 -0.00517 1.74045 A42 1.62030 0.00012 0.00000 -0.00462 -0.00468 1.61562 A43 1.69913 0.00008 0.00000 0.00456 0.00467 1.70380 A44 2.08506 0.00005 0.00000 0.00523 0.00515 2.09022 A45 2.02704 -0.00027 0.00000 -0.00450 -0.00447 2.02256 A46 2.10096 0.00018 0.00000 0.00142 0.00147 2.10242 A47 2.06116 -0.00004 0.00000 0.00030 0.00020 2.06136 A48 2.10099 0.00002 0.00000 0.00075 0.00080 2.10179 A49 2.10867 0.00001 0.00000 -0.00108 -0.00102 2.10765 D1 0.02168 -0.00001 0.00000 -0.01131 -0.01139 0.01029 D2 -3.11618 -0.00005 0.00000 -0.01440 -0.01453 -3.13070 D3 -0.01888 -0.00002 0.00000 0.01904 0.01910 0.00022 D4 -2.69520 -0.00004 0.00000 0.02750 0.02748 -2.66772 D5 1.92233 0.00007 0.00000 0.02738 0.02711 1.94944 D6 3.11798 0.00003 0.00000 0.02297 0.02307 3.14105 D7 0.44165 0.00001 0.00000 0.03143 0.03146 0.47311 D8 -1.22400 0.00013 0.00000 0.03131 0.03108 -1.19292 D9 -0.01636 0.00003 0.00000 -0.00030 -0.00021 -0.01657 D10 3.12151 0.00005 0.00000 0.00305 0.00317 3.12468 D11 0.00451 -0.00004 0.00000 0.01228 0.01225 0.01676 D12 2.66999 -0.00007 0.00000 0.02262 0.02264 2.69264 D13 -1.95565 0.00009 0.00000 0.02380 0.02407 -1.93158 D14 -3.13236 -0.00006 0.00000 0.00805 0.00796 -3.12440 D15 -0.46688 -0.00009 0.00000 0.01839 0.01836 -0.44852 D16 1.19066 0.00007 0.00000 0.01957 0.01978 1.21045 D17 0.00851 0.00004 0.00000 -0.01856 -0.01855 -0.01004 D18 2.65342 0.00004 0.00000 -0.03020 -0.03016 2.62326 D19 -1.83789 0.00013 0.00000 -0.02564 -0.02568 -1.86356 D20 -2.62244 0.00000 0.00000 -0.02959 -0.02963 -2.65207 D21 0.02247 0.00000 0.00000 -0.04122 -0.04123 -0.01877 D22 1.81435 0.00010 0.00000 -0.03667 -0.03675 1.77759 D23 1.87610 -0.00018 0.00000 -0.03633 -0.03624 1.83985 D24 -1.76218 -0.00018 0.00000 -0.04797 -0.04785 -1.81003 D25 0.02970 -0.00008 0.00000 -0.04341 -0.04337 -0.01367 D26 0.85574 -0.00025 0.00000 0.02587 0.02591 0.88165 D27 2.96042 -0.00018 0.00000 0.02934 0.02931 2.98973 D28 -1.20877 0.00003 0.00000 0.03057 0.03058 -1.17819 D29 -1.09318 -0.00012 0.00000 0.03245 0.03244 -1.06074 D30 1.01150 -0.00006 0.00000 0.03592 0.03584 1.04734 D31 3.12550 0.00015 0.00000 0.03714 0.03711 -3.12058 D32 2.96147 -0.00012 0.00000 0.02833 0.02835 2.98981 D33 -1.21704 -0.00005 0.00000 0.03180 0.03175 -1.18530 D34 0.89696 0.00016 0.00000 0.03302 0.03302 0.92998 D35 -3.00251 0.00006 0.00000 0.03493 0.03501 -2.96750 D36 -0.89232 0.00016 0.00000 0.03401 0.03402 -0.85830 D37 1.16620 0.00005 0.00000 0.03248 0.03251 1.19871 D38 -1.06211 0.00006 0.00000 0.03748 0.03756 -1.02455 D39 1.04808 0.00016 0.00000 0.03656 0.03657 1.08466 D40 3.10660 0.00005 0.00000 0.03503 0.03506 -3.14152 D41 1.16784 0.00011 0.00000 0.04045 0.04051 1.20835 D42 -3.00516 0.00021 0.00000 0.03953 0.03952 -2.96563 D43 -0.94664 0.00010 0.00000 0.03800 0.03801 -0.90863 D44 1.19675 -0.00012 0.00000 0.00030 0.00017 1.19692 D45 -0.59031 -0.00012 0.00000 -0.01081 -0.01075 -0.60107 D46 2.94924 -0.00005 0.00000 0.00306 0.00307 2.95230 D47 -1.77360 -0.00009 0.00000 -0.00278 -0.00288 -1.77648 D48 2.72253 -0.00008 0.00000 -0.01389 -0.01381 2.70872 D49 -0.02111 -0.00001 0.00000 -0.00002 0.00001 -0.02110 D50 0.00723 -0.00003 0.00000 -0.00807 -0.00806 -0.00082 D51 -2.96746 0.00005 0.00000 -0.00781 -0.00777 -2.97523 D52 2.97818 -0.00005 0.00000 -0.00491 -0.00492 2.97326 D53 0.00349 0.00002 0.00000 -0.00465 -0.00463 -0.00115 D54 -1.17661 -0.00002 0.00000 0.02367 0.02387 -1.15274 D55 0.98629 -0.00010 0.00000 0.02421 0.02431 1.01061 D56 2.99742 -0.00004 0.00000 0.02670 0.02685 3.02427 D57 0.53787 0.00016 0.00000 0.04139 0.04141 0.57928 D58 2.70077 0.00008 0.00000 0.04193 0.04185 2.74262 D59 -1.57129 0.00015 0.00000 0.04442 0.04439 -1.52690 D60 -2.98391 0.00010 0.00000 0.02846 0.02855 -2.95536 D61 -0.82100 0.00003 0.00000 0.02900 0.02899 -0.79201 D62 1.19012 0.00009 0.00000 0.03149 0.03153 1.22165 D63 0.04318 -0.00006 0.00000 -0.04950 -0.04946 -0.00628 D64 2.21206 -0.00013 0.00000 -0.05212 -0.05216 2.15990 D65 -2.03915 -0.00014 0.00000 -0.05656 -0.05654 -2.09570 D66 -2.12084 -0.00005 0.00000 -0.05023 -0.05014 -2.17098 D67 0.04804 -0.00013 0.00000 -0.05285 -0.05284 -0.00480 D68 2.08001 -0.00014 0.00000 -0.05729 -0.05722 2.02279 D69 2.13555 -0.00003 0.00000 -0.05421 -0.05418 2.08138 D70 -1.97875 -0.00011 0.00000 -0.05682 -0.05687 -2.03563 D71 0.05322 -0.00012 0.00000 -0.06126 -0.06126 -0.00804 D72 1.12573 0.00007 0.00000 0.02698 0.02681 1.15254 D73 -0.60323 -0.00003 0.00000 0.03408 0.03408 -0.56914 D74 2.93010 0.00004 0.00000 0.02812 0.02806 2.95816 D75 -1.04119 0.00017 0.00000 0.03016 0.03008 -1.01112 D76 -2.77016 0.00006 0.00000 0.03726 0.03735 -2.73280 D77 0.76318 0.00013 0.00000 0.03129 0.03133 0.79450 D78 -3.05596 0.00015 0.00000 0.03320 0.03307 -3.02289 D79 1.49826 0.00004 0.00000 0.04030 0.04034 1.53860 D80 -1.25159 0.00012 0.00000 0.03434 0.03432 -1.21727 D81 -1.19897 0.00015 0.00000 0.00485 0.00500 -1.19397 D82 1.77496 0.00008 0.00000 0.00478 0.00489 1.77985 D83 0.60187 0.00014 0.00000 -0.00284 -0.00288 0.59899 D84 -2.70739 0.00007 0.00000 -0.00292 -0.00299 -2.71038 D85 -2.94828 -0.00004 0.00000 0.00209 0.00214 -2.94614 D86 0.02565 -0.00011 0.00000 0.00202 0.00203 0.02768 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.155780 0.001800 NO RMS Displacement 0.031947 0.001200 NO Predicted change in Energy=-8.784073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634827 -1.132515 -0.239169 2 8 0 -2.284435 0.012700 0.263418 3 6 0 -1.630970 1.146152 -0.261331 4 6 0 -0.499929 0.700914 -1.119713 5 6 0 -0.507202 -0.707549 -1.113399 6 1 0 -0.134985 1.338449 -1.928277 7 1 0 -0.163657 -1.354966 -1.923827 8 8 0 -2.088240 2.229299 0.066520 9 8 0 -2.091341 -2.207778 0.114602 10 6 0 2.096979 -0.700818 -0.690340 11 6 0 1.161085 -1.359752 0.105006 12 6 0 0.760645 -0.772407 1.414584 13 6 0 0.757992 0.749406 1.421976 14 6 0 1.164668 1.350102 0.120361 15 6 0 2.099466 0.695809 -0.682286 16 1 0 2.703898 -1.254249 -1.421266 17 1 0 1.001824 -2.445316 -0.001944 18 1 0 -0.248272 -1.161112 1.721978 19 1 0 -0.253935 1.131141 1.728325 20 1 0 1.005911 2.436335 0.021180 21 1 0 2.709107 1.255665 -1.405983 22 1 0 1.492071 -1.144444 2.185839 23 1 0 1.481656 1.117368 2.202425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409291 0.000000 3 C 2.278778 1.409641 0.000000 4 C 2.329123 2.360328 1.488056 0.000000 5 C 1.488762 2.360707 2.329180 1.408496 0.000000 6 H 3.347877 3.343841 2.248035 1.092433 2.233536 7 H 2.247643 3.339498 3.342527 2.233007 1.092687 8 O 3.405998 2.233959 1.220570 2.503166 3.537932 9 O 1.220553 2.233821 3.406187 3.537883 2.503631 10 C 3.783688 4.540435 4.182458 2.982138 2.638329 11 C 2.826166 3.712186 3.769526 2.916376 2.166347 12 C 2.933063 3.348744 3.494193 3.190985 2.828840 13 C 3.467940 3.337866 2.949249 2.836353 3.186151 14 C 3.758965 3.702083 2.828936 2.174882 2.924250 15 C 4.181395 4.536472 3.781027 2.635948 2.991653 16 H 4.498523 5.415421 5.089052 3.765382 3.271823 17 H 2.954937 4.112391 4.460665 3.661070 2.555841 18 H 2.401968 2.766079 3.341981 3.406711 2.883076 19 H 3.301823 2.742224 2.419749 2.890836 3.394160 20 H 4.447243 4.093783 2.949157 2.565322 3.668894 21 H 5.092604 5.409927 4.489820 3.269190 3.779478 22 H 3.957056 4.392799 4.581360 4.277860 3.882388 23 H 4.553660 4.377611 3.969807 3.890593 4.275577 6 7 8 9 10 6 H 0.000000 7 H 2.693572 0.000000 8 O 2.930535 4.529068 0.000000 9 O 4.536123 2.932310 4.437339 0.000000 10 C 3.266919 2.657042 5.164735 4.523371 0.000000 11 C 3.618609 2.423040 4.841578 3.361177 1.393797 12 C 4.053713 3.512647 4.352432 3.447328 2.494317 13 C 3.516898 4.058598 3.482582 4.309625 2.891007 14 C 2.426139 3.641502 3.370059 4.822877 2.394308 15 C 2.637849 3.296790 4.522077 5.160302 1.396652 16 H 3.877937 2.913002 6.108453 5.124688 1.099494 17 H 4.395449 2.498168 5.604035 3.104461 2.171757 18 H 4.425495 3.651935 4.197727 2.660089 3.395785 19 H 3.664405 4.418947 2.707807 4.138665 3.838335 20 H 2.511450 4.418699 3.101401 5.582964 3.396825 21 H 2.892836 3.916162 5.111825 6.111621 2.171328 22 H 5.073265 4.435663 5.356517 4.273353 2.972394 23 H 4.441295 5.083841 4.306116 5.308664 3.471673 11 12 13 14 15 11 C 0.000000 12 C 1.490073 0.000000 13 C 2.519017 1.521834 0.000000 14 C 2.709900 2.518589 1.490108 0.000000 15 C 2.392848 2.888765 2.496066 1.395059 0.000000 16 H 2.172766 3.471375 3.985626 3.395362 2.171210 17 H 1.102384 2.205298 3.506173 3.800878 3.396225 18 H 2.154145 1.124053 2.180057 3.296630 3.839338 19 H 3.292719 2.179749 1.124085 2.155441 3.396919 20 H 3.800182 3.506816 2.206677 1.102245 2.172593 21 H 3.394093 3.983111 3.472823 2.173461 1.099471 22 H 2.117965 1.126157 2.170029 3.255173 3.461445 23 H 3.261603 2.170668 1.126137 2.118876 2.980094 16 17 18 19 20 16 H 0.000000 17 H 2.515983 0.000000 18 H 4.313231 2.486730 0.000000 19 H 4.935462 4.166750 2.292269 0.000000 20 H 4.310942 4.881707 4.172207 2.491001 0.000000 21 H 2.509965 4.310846 4.936703 4.314975 2.516277 22 H 3.806808 2.592104 1.801177 2.904504 4.212372 23 H 4.499953 4.216894 2.900853 1.799232 2.593036 21 22 23 21 H 0.000000 22 H 4.488082 0.000000 23 H 3.813970 2.261896 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 1.415145 1.143968 -0.241360 2 8 0 2.078027 0.010780 0.271060 3 6 0 1.433569 -1.134733 -0.238414 4 6 0 0.294691 -0.710083 -1.096865 5 6 0 0.288161 0.698367 -1.106090 6 1 0 -0.067299 -1.360051 -1.896813 7 1 0 -0.065053 1.333400 -1.922141 8 8 0 1.902795 -2.209671 0.099411 9 8 0 1.862532 2.227485 0.098620 10 6 0 -2.314067 0.670865 -0.671997 11 6 0 -1.381423 1.347663 0.112089 12 6 0 -0.969855 0.778768 1.426353 13 6 0 -0.952230 -0.742772 1.450490 14 6 0 -1.358339 -1.361761 0.157296 15 6 0 -2.302808 -0.725545 -0.648555 16 1 0 -2.929390 1.210227 -1.406404 17 1 0 -1.233270 2.433483 -0.007479 18 1 0 0.036453 1.180686 1.725188 19 1 0 0.064647 -1.111192 1.756750 20 1 0 -1.189334 -2.447421 0.069413 21 1 0 -2.909894 -1.299295 -1.363463 22 1 0 -1.701720 1.152140 2.196545 23 1 0 -1.669031 -1.109140 2.237990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206025 0.8816342 0.6759243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6416446384 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503960408067E-01 A.U. after 19 cycles Convg = 0.4841D-08 -V/T = 0.9997 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 -0.000266765 -0.000328744 -0.000303275 2 8 -0.000003059 0.000028322 0.000016933 3 6 0.000280387 0.000442799 0.000447207 4 6 -0.000302523 0.001625108 -0.000171345 5 6 0.000063787 -0.001367119 -0.000018376 6 1 -0.000052396 0.000027770 -0.000108722 7 1 0.000292161 -0.000061043 0.000118893 8 8 -0.000018825 -0.000069982 -0.000084482 9 8 -0.000130463 -0.000045880 -0.000126000 10 6 0.000300369 0.000245370 -0.000311846 11 6 -0.000332621 -0.000781630 0.000663276 12 6 0.000186740 -0.000062328 -0.000080593 13 6 0.000061827 0.000263392 -0.000334077 14 6 0.000511838 -0.000517669 -0.000324598 15 6 -0.000652770 0.000696212 0.000657131 16 1 -0.000017396 0.000009786 -0.000013074 17 1 0.000017416 -0.000001212 -0.000040790 18 1 0.000150231 0.000030071 0.000261827 19 1 -0.000043705 0.000006756 -0.000191740 20 1 -0.000025683 -0.000070884 0.000008322 21 1 -0.000077203 -0.000002313 -0.000031311 22 1 -0.000065805 -0.000012880 0.000039791 23 1 0.000124458 -0.000053903 -0.000073152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625108 RMS 0.000367941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001451470 RMS 0.000193386 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 19 20 21 22 Eigenvalues --- -0.06806 0.00167 0.00383 0.00767 0.00959 Eigenvalues --- 0.01113 0.01343 0.01563 0.01874 0.02227 Eigenvalues --- 0.02317 0.02410 0.02812 0.02979 0.03119 Eigenvalues --- 0.03152 0.03387 0.03685 0.03763 0.03918 Eigenvalues --- 0.04009 0.04088 0.04227 0.04638 0.04752 Eigenvalues --- 0.05911 0.07424 0.08681 0.08756 0.09862 Eigenvalues --- 0.09967 0.10032 0.10303 0.10957 0.13554 Eigenvalues --- 0.14187 0.15423 0.16888 0.17795 0.23032 Eigenvalues --- 0.28992 0.29774 0.29824 0.31476 0.32266 Eigenvalues --- 0.33090 0.33305 0.35063 0.36313 0.37146 Eigenvalues --- 0.37907 0.39681 0.40411 0.40707 0.41188 Eigenvalues --- 0.43475 0.45043 0.48823 0.59806 0.64577 Eigenvalues --- 0.84867 1.18817 1.196371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60104 0.58810 -0.12915 -0.11994 0.11816 D12 D18 D83 R7 D73 1 0.11429 0.11200 -0.11166 -0.11028 0.10727 RFO step: Lambda0=1.288551821D-09 Lambda=-5.60812809D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00836028 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00004520 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 0.00031 0.00000 0.00048 0.00049 2.66366 R2 2.81335 0.00007 0.00000 -0.00114 -0.00115 2.81220 R3 2.30651 0.00005 0.00000 0.00001 0.00001 2.30652 R4 2.66384 0.00027 0.00000 -0.00009 -0.00008 2.66376 R5 2.81202 0.00002 0.00000 -0.00009 -0.00009 2.81193 R6 2.30654 -0.00008 0.00000 -0.00005 -0.00005 2.30649 R7 2.66167 0.00145 0.00000 0.00461 0.00459 2.66626 R8 2.06440 0.00008 0.00000 0.00014 0.00014 2.06454 R9 4.10993 -0.00009 0.00000 -0.01027 -0.01028 4.09965 R10 2.06488 0.00004 0.00000 -0.00021 -0.00021 2.06467 R11 4.09380 0.00026 0.00000 0.00857 0.00857 4.10237 R12 2.63389 0.00053 0.00000 0.00248 0.00248 2.63638 R13 2.63929 0.00029 0.00000 -0.00023 -0.00022 2.63907 R14 2.07774 -0.00001 0.00000 -0.00007 -0.00007 2.07767 R15 2.81583 0.00005 0.00000 -0.00070 -0.00070 2.81513 R16 2.08320 0.00000 0.00000 -0.00043 -0.00043 2.08277 R17 2.87585 0.00026 0.00000 0.00003 0.00003 2.87588 R18 2.12415 -0.00007 0.00000 -0.00007 -0.00007 2.12408 R19 2.12813 -0.00001 0.00000 0.00009 0.00009 2.12822 R20 2.81590 -0.00038 0.00000 -0.00087 -0.00087 2.81503 R21 2.12421 -0.00001 0.00000 -0.00004 -0.00004 2.12417 R22 2.12809 0.00001 0.00000 0.00011 0.00011 2.12820 R23 2.63628 -0.00094 0.00000 -0.00219 -0.00218 2.63410 R24 2.08294 -0.00007 0.00000 0.00006 0.00006 2.08300 R25 2.07770 -0.00002 0.00000 0.00006 0.00006 2.07776 A1 1.90349 -0.00011 0.00000 0.00001 -0.00001 1.90347 A2 2.02653 0.00005 0.00000 -0.00035 -0.00034 2.02619 A3 2.35317 0.00005 0.00000 0.00034 0.00035 2.35352 A4 1.88280 0.00037 0.00000 0.00098 0.00098 1.88378 A5 1.90339 -0.00011 0.00000 -0.00006 -0.00008 1.90331 A6 2.02626 0.00005 0.00000 -0.00015 -0.00014 2.02612 A7 2.35353 0.00005 0.00000 0.00021 0.00022 2.35375 A8 1.86783 -0.00005 0.00000 -0.00056 -0.00057 1.86726 A9 2.10163 0.00001 0.00000 0.00108 0.00108 2.10272 A10 1.73506 0.00015 0.00000 0.00119 0.00121 1.73627 A11 2.20015 0.00008 0.00000 -0.00150 -0.00149 2.19866 A12 1.87537 -0.00015 0.00000 -0.00076 -0.00078 1.87459 A13 1.56293 -0.00007 0.00000 0.00162 0.00162 1.56455 A14 1.86710 -0.00011 0.00000 -0.00026 -0.00027 1.86683 A15 2.09964 -0.00001 0.00000 0.00178 0.00179 2.10143 A16 1.73867 0.00027 0.00000 0.00107 0.00109 1.73976 A17 2.19881 0.00006 0.00000 -0.00039 -0.00038 2.19843 A18 1.87507 -0.00009 0.00000 0.00034 0.00031 1.87538 A19 1.56744 -0.00003 0.00000 -0.00311 -0.00311 1.56433 A20 2.06083 -0.00002 0.00000 0.00074 0.00074 2.06157 A21 2.10835 0.00002 0.00000 -0.00070 -0.00070 2.10765 A22 2.10156 0.00001 0.00000 -0.00033 -0.00033 2.10123 A23 1.62465 -0.00028 0.00000 -0.00618 -0.00619 1.61846 A24 1.74028 0.00029 0.00000 0.00160 0.00159 1.74187 A25 1.70182 -0.00001 0.00000 0.00064 0.00064 1.70246 A26 2.08933 -0.00028 0.00000 -0.00095 -0.00095 2.08839 A27 2.10272 0.00014 0.00000 -0.00025 -0.00025 2.10247 A28 2.02039 0.00014 0.00000 0.00279 0.00278 2.02317 A29 1.98112 -0.00020 0.00000 -0.00008 -0.00008 1.98104 A30 1.92330 0.00017 0.00000 0.00148 0.00148 1.92478 A31 1.87249 0.00010 0.00000 0.00035 0.00035 1.87284 A32 1.92081 0.00001 0.00000 -0.00045 -0.00046 1.92035 A33 1.90515 0.00005 0.00000 0.00019 0.00020 1.90535 A34 1.85608 -0.00012 0.00000 -0.00159 -0.00159 1.85449 A35 1.98057 0.00035 0.00000 0.00106 0.00106 1.98163 A36 1.92036 -0.00007 0.00000 0.00039 0.00038 1.92074 A37 1.90603 -0.00011 0.00000 -0.00116 -0.00116 1.90487 A38 1.92500 -0.00015 0.00000 -0.00144 -0.00144 1.92356 A39 1.87367 -0.00018 0.00000 -0.00075 -0.00075 1.87292 A40 1.85319 0.00014 0.00000 0.00194 0.00194 1.85513 A41 1.74045 0.00022 0.00000 0.00076 0.00075 1.74120 A42 1.61562 0.00000 0.00000 0.00291 0.00291 1.61853 A43 1.70380 -0.00016 0.00000 -0.00273 -0.00272 1.70108 A44 2.09022 -0.00007 0.00000 -0.00008 -0.00008 2.09014 A45 2.02256 0.00004 0.00000 -0.00098 -0.00098 2.02158 A46 2.10242 0.00001 0.00000 0.00069 0.00069 2.10311 A47 2.06136 0.00020 0.00000 0.00013 0.00013 2.06149 A48 2.10179 -0.00007 0.00000 -0.00061 -0.00061 2.10117 A49 2.10765 -0.00013 0.00000 0.00025 0.00025 2.10790 D1 0.01029 0.00006 0.00000 0.00485 0.00485 0.01514 D2 -3.13070 -0.00001 0.00000 0.00570 0.00569 -3.12501 D3 0.00022 -0.00021 0.00000 -0.01069 -0.01068 -0.01046 D4 -2.66772 -0.00011 0.00000 -0.01260 -0.01260 -2.68032 D5 1.94944 -0.00024 0.00000 -0.00997 -0.00999 1.93944 D6 3.14105 -0.00012 0.00000 -0.01176 -0.01175 3.12930 D7 0.47311 -0.00002 0.00000 -0.01367 -0.01367 0.45944 D8 -1.19292 -0.00015 0.00000 -0.01105 -0.01106 -1.20398 D9 -0.01657 0.00010 0.00000 0.00252 0.00254 -0.01403 D10 3.12468 -0.00005 0.00000 0.00027 0.00029 3.12497 D11 0.01676 -0.00024 0.00000 -0.00928 -0.00928 0.00748 D12 2.69264 -0.00013 0.00000 -0.01162 -0.01162 2.68101 D13 -1.93158 -0.00012 0.00000 -0.00876 -0.00873 -1.94031 D14 -3.12440 -0.00004 0.00000 -0.00642 -0.00643 -3.13083 D15 -0.44852 0.00006 0.00000 -0.00877 -0.00877 -0.45730 D16 1.21045 0.00008 0.00000 -0.00591 -0.00589 1.20456 D17 -0.01004 0.00026 0.00000 0.01180 0.01180 0.00176 D18 2.62326 0.00013 0.00000 0.01461 0.01462 2.63788 D19 -1.86356 0.00004 0.00000 0.01057 0.01056 -1.85300 D20 -2.65207 0.00018 0.00000 0.01341 0.01341 -2.63866 D21 -0.01877 0.00004 0.00000 0.01622 0.01622 -0.00255 D22 1.77759 -0.00004 0.00000 0.01217 0.01216 1.78976 D23 1.83985 0.00035 0.00000 0.01260 0.01261 1.85246 D24 -1.81003 0.00022 0.00000 0.01541 0.01542 -1.79461 D25 -0.01367 0.00013 0.00000 0.01137 0.01137 -0.00231 D26 0.88165 0.00005 0.00000 -0.00975 -0.00976 0.87189 D27 2.98973 0.00001 0.00000 -0.00906 -0.00907 2.98066 D28 -1.17819 0.00000 0.00000 -0.00819 -0.00820 -1.18639 D29 -1.06074 0.00009 0.00000 -0.00939 -0.00939 -1.07013 D30 1.04734 0.00005 0.00000 -0.00870 -0.00869 1.03864 D31 -3.12058 0.00004 0.00000 -0.00783 -0.00783 -3.12840 D32 2.98981 0.00006 0.00000 -0.00824 -0.00824 2.98157 D33 -1.18530 0.00003 0.00000 -0.00755 -0.00755 -1.19284 D34 0.92998 0.00001 0.00000 -0.00668 -0.00668 0.92330 D35 -2.96750 0.00012 0.00000 -0.00945 -0.00943 -2.97693 D36 -0.85830 -0.00019 0.00000 -0.01159 -0.01158 -0.86987 D37 1.19871 0.00003 0.00000 -0.00813 -0.00812 1.19059 D38 -1.02455 0.00008 0.00000 -0.00919 -0.00920 -1.03375 D39 1.08466 -0.00022 0.00000 -0.01133 -0.01134 1.07332 D40 -3.14152 -0.00001 0.00000 -0.00787 -0.00788 3.13378 D41 1.20835 0.00011 0.00000 -0.01076 -0.01075 1.19759 D42 -2.96563 -0.00020 0.00000 -0.01290 -0.01290 -2.97853 D43 -0.90863 0.00002 0.00000 -0.00944 -0.00944 -0.91807 D44 1.19692 0.00015 0.00000 -0.00117 -0.00117 1.19575 D45 -0.60107 0.00002 0.00000 0.00084 0.00084 -0.60023 D46 2.95230 -0.00002 0.00000 -0.00423 -0.00422 2.94808 D47 -1.77648 0.00011 0.00000 0.00084 0.00084 -1.77564 D48 2.70872 -0.00001 0.00000 0.00285 0.00285 2.71157 D49 -0.02110 -0.00005 0.00000 -0.00221 -0.00221 -0.02331 D50 -0.00082 -0.00001 0.00000 0.00077 0.00077 -0.00006 D51 -2.97523 -0.00005 0.00000 0.00224 0.00224 -2.97299 D52 2.97326 0.00002 0.00000 -0.00128 -0.00128 2.97198 D53 -0.00115 -0.00002 0.00000 0.00020 0.00020 -0.00095 D54 -1.15274 0.00014 0.00000 0.00415 0.00416 -1.14857 D55 1.01061 0.00014 0.00000 0.00464 0.00465 1.01525 D56 3.02427 0.00014 0.00000 0.00371 0.00372 3.02800 D57 0.57928 -0.00008 0.00000 -0.00243 -0.00243 0.57685 D58 2.74262 -0.00008 0.00000 -0.00194 -0.00195 2.74068 D59 -1.52690 -0.00009 0.00000 -0.00287 -0.00287 -1.52977 D60 -2.95536 -0.00004 0.00000 0.00175 0.00176 -2.95359 D61 -0.79201 -0.00004 0.00000 0.00224 0.00225 -0.78977 D62 1.22165 -0.00004 0.00000 0.00132 0.00132 1.22297 D63 -0.00628 -0.00006 0.00000 0.00152 0.00152 -0.00476 D64 2.15990 -0.00005 0.00000 0.00071 0.00070 2.16061 D65 -2.09570 0.00002 0.00000 0.00260 0.00260 -2.09310 D66 -2.17098 -0.00015 0.00000 -0.00002 -0.00001 -2.17099 D67 -0.00480 -0.00013 0.00000 -0.00083 -0.00083 -0.00563 D68 2.02279 -0.00007 0.00000 0.00106 0.00106 2.02385 D69 2.08138 -0.00004 0.00000 0.00205 0.00205 2.08343 D70 -2.03563 -0.00002 0.00000 0.00123 0.00123 -2.03439 D71 -0.00804 0.00004 0.00000 0.00313 0.00313 -0.00491 D72 1.15254 0.00009 0.00000 0.00318 0.00316 1.15571 D73 -0.56914 -0.00003 0.00000 -0.00070 -0.00070 -0.56985 D74 2.95816 0.00003 0.00000 0.00017 0.00016 2.95832 D75 -1.01112 0.00003 0.00000 0.00300 0.00299 -1.00813 D76 -2.73280 -0.00009 0.00000 -0.00088 -0.00088 -2.73368 D77 0.79450 -0.00002 0.00000 -0.00002 -0.00002 0.79449 D78 -3.02289 0.00004 0.00000 0.00186 0.00185 -3.02104 D79 1.53860 -0.00008 0.00000 -0.00202 -0.00201 1.53659 D80 -1.21727 -0.00001 0.00000 -0.00115 -0.00115 -1.21842 D81 -1.19397 -0.00026 0.00000 -0.00357 -0.00356 -1.19753 D82 1.77985 -0.00021 0.00000 -0.00513 -0.00513 1.77472 D83 0.59899 -0.00001 0.00000 -0.00096 -0.00096 0.59803 D84 -2.71038 0.00004 0.00000 -0.00253 -0.00253 -2.71291 D85 -2.94614 -0.00007 0.00000 -0.00225 -0.00225 -2.94839 D86 0.02768 -0.00003 0.00000 -0.00381 -0.00381 0.02386 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.055149 0.001800 NO RMS Displacement 0.008362 0.001200 NO Predicted change in Energy=-2.817969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637481 -1.136911 -0.252450 2 8 0 -2.284769 0.004868 0.261546 3 6 0 -1.629268 1.142838 -0.250617 4 6 0 -0.500737 0.704961 -1.115980 5 6 0 -0.504717 -0.705957 -1.116004 6 1 0 -0.141648 1.345722 -1.924713 7 1 0 -0.151228 -1.348536 -1.925855 8 8 0 -2.084906 2.223009 0.089010 9 8 0 -2.100797 -2.214383 0.085418 10 6 0 2.096013 -0.704155 -0.687200 11 6 0 1.160774 -1.361717 0.112345 12 6 0 0.761209 -0.768385 1.419068 13 6 0 0.760103 0.753465 1.419677 14 6 0 1.164898 1.349206 0.115725 15 6 0 2.097763 0.692380 -0.685092 16 1 0 2.701081 -1.260030 -1.417745 17 1 0 0.999980 -2.446952 0.006723 18 1 0 -0.247717 -1.154194 1.729927 19 1 0 -0.251014 1.137989 1.725128 20 1 0 1.006467 2.435297 0.014126 21 1 0 2.704960 1.248912 -1.413437 22 1 0 1.491940 -1.137950 2.192237 23 1 0 1.486604 1.122956 2.196843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409550 0.000000 3 C 2.279765 1.409599 0.000000 4 C 2.330315 2.360187 1.488009 0.000000 5 C 1.488154 2.360403 2.330570 1.410924 0.000000 6 H 3.346259 3.342243 2.248728 1.092506 2.234998 7 H 2.248114 3.341919 3.346337 2.234929 1.092575 8 O 3.406736 2.233801 1.220541 2.503210 3.539477 9 O 1.220559 2.233818 3.406787 3.539226 2.503245 10 C 3.783551 4.538070 4.180874 2.985393 2.635844 11 C 2.830873 3.709660 3.766812 2.922423 2.170880 12 C 2.946777 3.348994 3.486402 3.192134 2.834265 13 C 3.481083 3.342591 2.941188 2.832247 3.187376 14 C 3.764260 3.705227 2.825625 2.169444 2.920354 15 C 4.181571 4.536010 3.779212 2.634013 2.985621 16 H 4.494017 5.410978 5.088014 3.768805 3.267290 17 H 2.956278 4.106815 4.457102 3.667038 2.560408 18 H 2.421066 2.765710 3.332806 3.408763 2.892454 19 H 3.317872 2.749945 2.408978 2.884747 3.396548 20 H 4.452212 4.098833 2.947479 2.557902 3.664471 21 H 5.088894 5.408384 4.488757 3.265097 3.769882 22 H 3.971117 4.392850 4.572906 4.279180 3.888151 23 H 4.567925 4.383919 3.962210 3.885747 4.276124 6 7 8 9 10 6 H 0.000000 7 H 2.694275 0.000000 8 O 2.932741 4.533732 0.000000 9 O 4.533568 2.931847 4.437423 0.000000 10 C 3.277279 2.645673 5.162448 4.526692 0.000000 11 C 3.629894 2.424001 4.835829 3.371292 1.395110 12 C 4.057767 3.515342 4.337956 3.472839 2.494432 13 C 3.514096 4.054814 3.467609 4.332796 2.889332 14 C 2.422904 3.630158 3.365334 4.833720 2.393315 15 C 2.641681 3.280670 4.520706 5.164384 1.396537 16 H 3.889481 2.898564 6.107990 5.121359 1.099455 17 H 4.406601 2.503328 5.597484 3.110482 2.172592 18 H 4.429134 3.662216 4.180117 2.694869 3.396779 19 H 3.657384 4.418421 2.686506 4.165183 3.836842 20 H 2.502886 4.406946 3.099558 5.592825 3.396340 21 H 2.893778 3.894499 5.113612 6.110343 2.170878 22 H 5.078042 4.438810 5.339798 4.301762 2.973927 23 H 4.437122 5.078130 4.290543 5.335297 3.468056 11 12 13 14 15 11 C 0.000000 12 C 1.489705 0.000000 13 C 2.518660 1.521850 0.000000 14 C 2.710928 2.519099 1.489649 0.000000 15 C 2.394403 2.889238 2.494617 1.393903 0.000000 16 H 2.173491 3.471646 3.984033 3.394039 2.170870 17 H 1.102155 2.206653 3.506658 3.801301 3.396931 18 H 2.154874 1.124016 2.179706 3.296686 3.839717 19 H 3.292832 2.180030 1.124063 2.153972 3.394773 20 H 3.801417 3.506792 2.205635 1.102278 2.172002 21 H 3.395277 3.983810 3.471955 2.172600 1.099502 22 H 2.117946 1.126204 2.170227 3.256501 3.463546 23 H 3.259585 2.169862 1.126194 2.117955 2.977324 16 17 18 19 20 16 H 0.000000 17 H 2.516274 0.000000 18 H 4.314447 2.489459 0.000000 19 H 4.933864 4.167698 2.292190 0.000000 20 H 4.310152 4.882258 4.171497 2.488331 0.000000 21 H 2.508949 4.310826 4.936999 4.312851 2.516014 22 H 3.809055 2.594607 1.800111 2.904475 4.212830 23 H 4.496534 4.216358 2.900222 1.800571 2.591722 21 22 23 21 H 0.000000 22 H 4.491037 0.000000 23 H 3.812398 2.260917 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 1.425008 1.140079 -0.239493 2 8 0 2.077555 0.000322 0.272335 3 6 0 1.424381 -1.139686 -0.238269 4 6 0 0.291931 -0.705333 -1.100283 5 6 0 0.291220 0.705591 -1.099927 6 1 0 -0.067335 -1.347067 -1.908165 7 1 0 -0.066717 1.347208 -1.908586 8 8 0 1.884577 -2.218426 0.099754 9 8 0 1.885702 2.218996 0.097349 10 6 0 -2.308254 0.695024 -0.663695 11 6 0 -1.372925 1.355478 0.133357 12 6 0 -0.967657 0.763129 1.438769 13 6 0 -0.961489 -0.758709 1.438952 14 6 0 -1.368025 -1.355444 0.135997 15 6 0 -2.305354 -0.701509 -0.661969 16 1 0 -2.917252 1.249079 -1.392354 17 1 0 -1.216044 2.441271 0.027577 18 1 0 0.040865 1.152208 1.746851 19 1 0 0.051771 -1.139950 1.741407 20 1 0 -1.206274 -2.440974 0.033645 21 1 0 -2.912776 -1.259863 -1.388731 22 1 0 -1.697400 1.130054 2.214125 23 1 0 -1.684532 -1.130823 2.218088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201359 0.8811471 0.6755766 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5847300374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504158389348E-01 A.U. after 14 cycles Convg = 0.5843D-08 -V/T = 0.9997 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 0.000162753 -0.000055454 0.000092772 2 8 -0.000023925 0.000016796 0.000097183 3 6 -0.000203236 -0.000052479 -0.000256580 4 6 0.000240090 -0.000762736 0.000176311 5 6 -0.000014567 0.000662729 -0.000012413 6 1 -0.000094066 0.000002591 -0.000053870 7 1 0.000020040 0.000024359 0.000020178 8 8 -0.000002170 0.000057501 0.000002148 9 8 -0.000012568 0.000014937 -0.000039209 10 6 -0.000479960 -0.000497665 0.000271820 11 6 0.000278396 0.000477431 -0.000544229 12 6 -0.000013779 -0.000192182 0.000008874 13 6 0.000148165 0.000138178 0.000170215 14 6 -0.000567171 0.000386279 0.000149448 15 6 0.000418587 -0.000229214 -0.000234295 16 1 0.000023345 -0.000035511 0.000036322 17 1 -0.000000972 -0.000011541 0.000049980 18 1 -0.000040685 -0.000006598 -0.000107769 19 1 0.000047436 -0.000032354 0.000116441 20 1 0.000084470 0.000052705 0.000029956 21 1 0.000030334 0.000016595 0.000009301 22 1 0.000020657 0.000015073 -0.000002125 23 1 -0.000021172 0.000010561 0.000019543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762736 RMS 0.000221100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631664 RMS 0.000097290 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 Eigenvalues --- -0.06774 -0.00022 0.00290 0.00752 0.00951 Eigenvalues --- 0.01073 0.01259 0.01574 0.01829 0.02231 Eigenvalues --- 0.02323 0.02396 0.02811 0.02956 0.03087 Eigenvalues --- 0.03182 0.03413 0.03651 0.03762 0.03975 Eigenvalues --- 0.04037 0.04178 0.04249 0.04641 0.04828 Eigenvalues --- 0.05916 0.07440 0.08683 0.08734 0.09857 Eigenvalues --- 0.09971 0.10034 0.10313 0.10978 0.13588 Eigenvalues --- 0.14188 0.15423 0.16891 0.17794 0.23210 Eigenvalues --- 0.29277 0.29775 0.29851 0.31470 0.32301 Eigenvalues --- 0.33092 0.33306 0.35095 0.36354 0.37146 Eigenvalues --- 0.37952 0.39782 0.40411 0.40708 0.41190 Eigenvalues --- 0.43498 0.45045 0.48787 0.59902 0.64563 Eigenvalues --- 0.84862 1.18818 1.196401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D12 1 0.60289 0.58707 -0.13035 -0.11768 0.11622 D48 R7 D18 D83 D15 1 0.11562 -0.11252 0.11124 -0.11046 0.10588 RFO step: Lambda0=1.012732645D-08 Lambda=-2.65429502D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03616524 RMS(Int)= 0.00046576 Iteration 2 RMS(Cart)= 0.00061596 RMS(Int)= 0.00015435 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 0.00000 0.00000 0.00120 0.00121 2.66488 R2 2.81220 0.00000 0.00000 -0.00236 -0.00236 2.80985 R3 2.30652 -0.00002 0.00000 -0.00039 -0.00039 2.30613 R4 2.66376 -0.00004 0.00000 -0.00095 -0.00095 2.66280 R5 2.81193 0.00005 0.00000 0.00394 0.00393 2.81586 R6 2.30649 0.00005 0.00000 0.00005 0.00005 2.30654 R7 2.66626 -0.00054 0.00000 -0.00823 -0.00830 2.65796 R8 2.06454 0.00001 0.00000 0.00164 0.00164 2.06618 R9 4.09965 0.00013 0.00000 -0.00281 -0.00282 4.09683 R10 2.06467 -0.00002 0.00000 -0.00104 -0.00104 2.06362 R11 4.10237 -0.00014 0.00000 0.00012 0.00010 4.10247 R12 2.63638 -0.00063 0.00000 -0.01166 -0.01168 2.62470 R13 2.63907 0.00006 0.00000 0.00141 0.00138 2.64046 R14 2.07767 0.00001 0.00000 0.00034 0.00034 2.07801 R15 2.81513 -0.00002 0.00000 0.00131 0.00134 2.81648 R16 2.08277 0.00001 0.00000 0.00041 0.00041 2.08318 R17 2.87588 0.00012 0.00000 0.00087 0.00096 2.87684 R18 2.12408 0.00001 0.00000 -0.00005 -0.00005 2.12404 R19 2.12822 0.00001 0.00000 -0.00007 -0.00007 2.12815 R20 2.81503 0.00014 0.00000 0.00068 0.00071 2.81574 R21 2.12417 -0.00002 0.00000 -0.00046 -0.00046 2.12371 R22 2.12820 0.00000 0.00000 -0.00010 -0.00010 2.12809 R23 2.63410 0.00049 0.00000 0.01063 0.01062 2.64471 R24 2.08300 0.00004 0.00000 0.00000 0.00000 2.08300 R25 2.07776 0.00002 0.00000 -0.00065 -0.00065 2.07711 A1 1.90347 0.00004 0.00000 -0.00186 -0.00188 1.90160 A2 2.02619 -0.00001 0.00000 0.00020 0.00021 2.02640 A3 2.35352 -0.00003 0.00000 0.00165 0.00166 2.35518 A4 1.88378 -0.00015 0.00000 -0.00104 -0.00107 1.88271 A5 1.90331 0.00001 0.00000 0.00063 0.00058 1.90389 A6 2.02612 0.00002 0.00000 0.00071 0.00072 2.02685 A7 2.35375 -0.00003 0.00000 -0.00132 -0.00131 2.35244 A8 1.86726 0.00006 0.00000 -0.00256 -0.00260 1.86466 A9 2.10272 -0.00006 0.00000 -0.00608 -0.00629 2.09642 A10 1.73627 0.00000 0.00000 0.02148 0.02180 1.75808 A11 2.19866 -0.00005 0.00000 -0.00183 -0.00177 2.19689 A12 1.87459 0.00002 0.00000 -0.00256 -0.00322 1.87137 A13 1.56455 0.00006 0.00000 0.00292 0.00321 1.56776 A14 1.86683 0.00003 0.00000 0.00490 0.00489 1.87171 A15 2.10143 -0.00002 0.00000 0.00336 0.00308 2.10451 A16 1.73976 -0.00005 0.00000 -0.02173 -0.02142 1.71834 A17 2.19843 0.00000 0.00000 0.00307 0.00312 2.20155 A18 1.87538 0.00011 0.00000 0.00495 0.00432 1.87970 A19 1.56433 -0.00009 0.00000 -0.00669 -0.00642 1.55792 A20 2.06157 0.00007 0.00000 -0.00123 -0.00128 2.06029 A21 2.10765 -0.00007 0.00000 0.00165 0.00168 2.10933 A22 2.10123 -0.00001 0.00000 -0.00042 -0.00043 2.10079 A23 1.61846 0.00004 0.00000 -0.01283 -0.01288 1.60559 A24 1.74187 -0.00002 0.00000 0.00418 0.00393 1.74581 A25 1.70246 0.00002 0.00000 -0.00204 -0.00176 1.70070 A26 2.08839 0.00012 0.00000 0.00640 0.00642 2.09481 A27 2.10247 -0.00008 0.00000 0.00605 0.00597 2.10844 A28 2.02317 -0.00005 0.00000 -0.00794 -0.00793 2.01524 A29 1.98104 0.00010 0.00000 0.00265 0.00251 1.98355 A30 1.92478 -0.00005 0.00000 -0.00389 -0.00386 1.92092 A31 1.87284 -0.00006 0.00000 0.00018 0.00023 1.87307 A32 1.92035 -0.00004 0.00000 0.00200 0.00200 1.92235 A33 1.90535 -0.00001 0.00000 -0.00361 -0.00351 1.90184 A34 1.85449 0.00005 0.00000 0.00261 0.00259 1.85709 A35 1.98163 -0.00018 0.00000 -0.00325 -0.00340 1.97823 A36 1.92074 0.00000 0.00000 -0.00147 -0.00148 1.91926 A37 1.90487 0.00007 0.00000 0.00171 0.00182 1.90669 A38 1.92356 0.00009 0.00000 0.00453 0.00459 1.92815 A39 1.87292 0.00009 0.00000 -0.00039 -0.00036 1.87256 A40 1.85513 -0.00006 0.00000 -0.00099 -0.00101 1.85412 A41 1.74120 0.00006 0.00000 -0.00504 -0.00522 1.73599 A42 1.61853 -0.00011 0.00000 0.01026 0.01013 1.62866 A43 1.70108 0.00010 0.00000 0.00601 0.00628 1.70737 A44 2.09014 -0.00007 0.00000 -0.00446 -0.00443 2.08570 A45 2.02158 0.00002 0.00000 0.00461 0.00463 2.02621 A46 2.10311 0.00004 0.00000 -0.00475 -0.00485 2.09826 A47 2.06149 -0.00009 0.00000 0.00082 0.00077 2.06226 A48 2.10117 0.00004 0.00000 0.00007 0.00006 2.10123 A49 2.10790 0.00004 0.00000 -0.00157 -0.00155 2.10635 D1 0.01514 0.00001 0.00000 -0.00157 -0.00176 0.01338 D2 -3.12501 0.00008 0.00000 0.00136 0.00109 -3.12391 D3 -0.01046 0.00006 0.00000 -0.00886 -0.00877 -0.01923 D4 -2.68032 0.00003 0.00000 -0.03087 -0.03095 -2.71127 D5 1.93944 0.00016 0.00000 -0.01058 -0.01109 1.92836 D6 3.12930 -0.00003 0.00000 -0.01257 -0.01239 3.11691 D7 0.45944 -0.00006 0.00000 -0.03458 -0.03457 0.42487 D8 -1.20398 0.00008 0.00000 -0.01429 -0.01470 -1.21869 D9 -0.01403 -0.00007 0.00000 0.01096 0.01112 -0.00291 D10 3.12497 -0.00002 0.00000 0.01701 0.01727 -3.14095 D11 0.00748 0.00011 0.00000 -0.01654 -0.01663 -0.00915 D12 2.68101 0.00001 0.00000 -0.03659 -0.03647 2.64454 D13 -1.94031 0.00007 0.00000 -0.02147 -0.02099 -1.96130 D14 -3.13083 0.00004 0.00000 -0.02422 -0.02441 3.12795 D15 -0.45730 -0.00006 0.00000 -0.04427 -0.04425 -0.50155 D16 1.20456 0.00000 0.00000 -0.02914 -0.02877 1.17579 D17 0.00176 -0.00010 0.00000 0.01503 0.01503 0.01679 D18 2.63788 -0.00007 0.00000 0.03877 0.03882 2.67670 D19 -1.85300 -0.00010 0.00000 0.03541 0.03535 -1.81766 D20 -2.63866 0.00001 0.00000 0.03799 0.03794 -2.60073 D21 -0.00255 0.00004 0.00000 0.06172 0.06173 0.05919 D22 1.78976 0.00001 0.00000 0.05837 0.05826 1.84801 D23 1.85246 -0.00007 0.00000 0.03709 0.03716 1.88962 D24 -1.79461 -0.00004 0.00000 0.06082 0.06095 -1.73366 D25 -0.00231 -0.00007 0.00000 0.05747 0.05747 0.05517 D26 0.87189 0.00009 0.00000 -0.04607 -0.04604 0.82585 D27 2.98066 0.00000 0.00000 -0.04911 -0.04912 2.93154 D28 -1.18639 0.00003 0.00000 -0.05126 -0.05125 -1.23764 D29 -1.07013 0.00001 0.00000 -0.05113 -0.05101 -1.12114 D30 1.03864 -0.00008 0.00000 -0.05417 -0.05410 0.98454 D31 -3.12840 -0.00004 0.00000 -0.05632 -0.05623 3.09855 D32 2.98157 0.00003 0.00000 -0.04971 -0.04961 2.93196 D33 -1.19284 -0.00005 0.00000 -0.05275 -0.05269 -1.24554 D34 0.92330 -0.00002 0.00000 -0.05490 -0.05483 0.86847 D35 -2.97693 -0.00014 0.00000 -0.05319 -0.05315 -3.03008 D36 -0.86987 -0.00001 0.00000 -0.04890 -0.04889 -0.91876 D37 1.19059 -0.00007 0.00000 -0.05671 -0.05669 1.13390 D38 -1.03375 -0.00009 0.00000 -0.05510 -0.05516 -1.08891 D39 1.07332 0.00004 0.00000 -0.05081 -0.05091 1.02241 D40 3.13378 -0.00002 0.00000 -0.05863 -0.05870 3.07508 D41 1.19759 -0.00010 0.00000 -0.05326 -0.05332 1.14427 D42 -2.97853 0.00003 0.00000 -0.04897 -0.04907 -3.02760 D43 -0.91807 -0.00003 0.00000 -0.05678 -0.05686 -0.97493 D44 1.19575 -0.00001 0.00000 0.00358 0.00316 1.19891 D45 -0.60023 -0.00004 0.00000 0.00520 0.00516 -0.59507 D46 2.94808 0.00002 0.00000 -0.00564 -0.00586 2.94222 D47 -1.77564 -0.00003 0.00000 0.00366 0.00341 -1.77223 D48 2.71157 -0.00006 0.00000 0.00528 0.00541 2.71697 D49 -0.02331 0.00000 0.00000 -0.00556 -0.00561 -0.02892 D50 -0.00006 -0.00002 0.00000 0.00197 0.00195 0.00189 D51 -2.97299 0.00001 0.00000 0.00668 0.00683 -2.96616 D52 2.97198 -0.00002 0.00000 0.00210 0.00192 2.97390 D53 -0.00095 0.00002 0.00000 0.00681 0.00680 0.00585 D54 -1.14857 0.00000 0.00000 -0.00698 -0.00675 -1.15532 D55 1.01525 -0.00001 0.00000 -0.00540 -0.00526 1.01000 D56 3.02800 -0.00001 0.00000 -0.00422 -0.00406 3.02394 D57 0.57685 0.00008 0.00000 -0.01791 -0.01790 0.55895 D58 2.74068 0.00006 0.00000 -0.01633 -0.01641 2.72427 D59 -1.52977 0.00006 0.00000 -0.01515 -0.01521 -1.54498 D60 -2.95359 0.00001 0.00000 -0.00456 -0.00451 -2.95811 D61 -0.78977 0.00000 0.00000 -0.00298 -0.00302 -0.79279 D62 1.22297 0.00000 0.00000 -0.00180 -0.00182 1.22115 D63 -0.00476 0.00006 0.00000 0.02553 0.02550 0.02075 D64 2.16061 0.00005 0.00000 0.02797 0.02790 2.18851 D65 -2.09310 0.00001 0.00000 0.02693 0.02689 -2.06621 D66 -2.17099 0.00008 0.00000 0.02716 0.02719 -2.14380 D67 -0.00563 0.00007 0.00000 0.02959 0.02959 0.02396 D68 2.02385 0.00003 0.00000 0.02856 0.02858 2.05243 D69 2.08343 0.00005 0.00000 0.02495 0.02497 2.10840 D70 -2.03439 0.00003 0.00000 0.02739 0.02736 -2.00703 D71 -0.00491 0.00000 0.00000 0.02635 0.02635 0.02144 D72 1.15571 -0.00014 0.00000 -0.00885 -0.00910 1.14661 D73 -0.56985 -0.00002 0.00000 -0.01674 -0.01674 -0.58659 D74 2.95832 0.00001 0.00000 -0.00331 -0.00336 2.95496 D75 -1.00813 -0.00008 0.00000 -0.00802 -0.00819 -1.01631 D76 -2.73368 0.00004 0.00000 -0.01591 -0.01583 -2.74951 D77 0.79449 0.00007 0.00000 -0.00248 -0.00244 0.79205 D78 -3.02104 -0.00010 0.00000 -0.00898 -0.00917 -3.03021 D79 1.53659 0.00002 0.00000 -0.01687 -0.01682 1.51978 D80 -1.21842 0.00005 0.00000 -0.00345 -0.00343 -1.22185 D81 -1.19753 0.00009 0.00000 0.00454 0.00491 -1.19261 D82 1.77472 0.00005 0.00000 -0.00002 0.00018 1.77491 D83 0.59803 0.00008 0.00000 0.00398 0.00405 0.60208 D84 -2.71291 0.00004 0.00000 -0.00058 -0.00068 -2.71359 D85 -2.94839 0.00004 0.00000 -0.00799 -0.00778 -2.95617 D86 0.02386 0.00000 0.00000 -0.01255 -0.01251 0.01135 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.156675 0.001800 NO RMS Displacement 0.036175 0.001200 NO Predicted change in Energy=-4.510480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622073 -1.164126 -0.291436 2 8 0 -2.288309 -0.048086 0.255582 3 6 0 -1.643341 1.113449 -0.213892 4 6 0 -0.510976 0.718317 -1.098192 5 6 0 -0.491907 -0.687679 -1.132040 6 1 0 -0.185616 1.383049 -1.903014 7 1 0 -0.102940 -1.307154 -1.942886 8 8 0 -2.102557 2.176489 0.171918 9 8 0 -2.074126 -2.258054 0.005588 10 6 0 2.085815 -0.725479 -0.678448 11 6 0 1.145848 -1.356015 0.126544 12 6 0 0.743305 -0.742464 1.423793 13 6 0 0.776687 0.779507 1.415917 14 6 0 1.179025 1.354461 0.101485 15 6 0 2.105281 0.671557 -0.694977 16 1 0 2.684053 -1.298364 -1.401709 17 1 0 0.961768 -2.439227 0.037191 18 1 0 -0.277824 -1.105673 1.721670 19 1 0 -0.221141 1.186870 1.734301 20 1 0 1.043771 2.442334 -0.013647 21 1 0 2.714313 1.210492 -1.434423 22 1 0 1.456772 -1.120180 2.209003 23 1 0 1.521682 1.138409 2.180352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410193 0.000000 3 C 2.278994 1.409096 0.000000 4 C 2.330017 2.361988 1.490089 0.000000 5 C 1.486907 2.358312 2.326555 1.406532 0.000000 6 H 3.338966 3.336016 2.247395 1.093374 2.230724 7 H 2.248446 3.345795 3.349862 2.232159 1.092023 8 O 3.406650 2.233883 1.220566 2.504510 3.535245 9 O 1.220350 2.234352 3.405991 3.538438 2.502737 10 C 3.753748 4.523741 4.183787 3.000676 2.617599 11 C 2.805871 3.677058 3.740818 2.923678 2.170932 12 C 2.952088 3.322282 3.438387 3.172933 2.839196 13 C 3.528004 3.380160 2.936721 2.825343 3.202195 14 C 3.787323 3.743432 2.850140 2.167950 2.912719 15 C 4.174416 4.552481 3.805113 2.647560 2.963770 16 H 4.448983 5.388338 5.094516 3.790427 3.245363 17 H 2.900020 4.040823 4.412612 3.664444 2.558944 18 H 2.421367 2.703693 3.245849 3.366440 2.892095 19 H 3.404908 2.825758 2.413192 2.885578 3.435572 20 H 4.493378 4.168624 3.004431 2.562364 3.661433 21 H 5.074393 5.428292 4.526396 3.279905 3.738226 22 H 3.966536 4.357851 4.524402 4.264931 3.891911 23 H 4.614607 4.430411 3.968677 3.880338 4.284983 6 7 8 9 10 6 H 0.000000 7 H 2.691769 0.000000 8 O 2.934204 4.539452 0.000000 9 O 4.524032 2.930245 4.437751 0.000000 10 C 3.332394 2.593800 5.165946 4.485733 0.000000 11 C 3.659832 2.417519 4.799247 3.346122 1.388930 12 C 4.055656 3.517034 4.264552 3.499462 2.494402 13 C 3.507932 4.050858 3.433531 4.398061 2.892259 14 C 2.425093 3.592642 3.383706 4.862350 2.399315 15 C 2.685849 3.216958 4.552167 5.151782 1.397270 16 H 3.959328 2.839063 6.120665 5.053885 1.099633 17 H 4.437418 2.517121 5.541937 3.041459 2.170842 18 H 4.397792 3.674255 4.062507 2.738543 3.389971 19 H 3.642774 4.444752 2.638202 4.276622 3.847139 20 H 2.490619 4.369848 3.162987 5.640505 3.400420 21 H 2.942607 3.812347 5.168725 6.085522 2.171288 22 H 5.086479 4.439126 5.261802 4.314745 2.981418 23 H 4.432673 5.061745 4.271595 5.403276 3.459055 11 12 13 14 15 11 C 0.000000 12 C 1.490416 0.000000 13 C 2.521748 1.522358 0.000000 14 C 2.710794 2.517031 1.490026 0.000000 15 C 2.388819 2.888533 2.496535 1.399521 0.000000 16 H 2.169091 3.472606 3.986805 3.400321 2.171414 17 H 1.102370 2.202135 3.506478 3.800447 3.394211 18 H 2.152659 1.123991 2.181601 3.286284 3.831178 19 H 3.304512 2.179197 1.123820 2.157461 3.402819 20 H 3.802305 3.507058 2.209068 1.102278 2.174089 21 H 3.388754 3.983504 3.473410 2.176430 1.099159 22 H 2.118708 1.126170 2.168021 3.262303 3.473325 23 H 3.252926 2.171620 1.126139 2.117966 2.970867 16 17 18 19 20 16 H 0.000000 17 H 2.517592 0.000000 18 H 4.308753 2.480409 0.000000 19 H 4.944805 4.174689 2.293278 0.000000 20 H 4.313938 4.882515 4.164888 2.496300 0.000000 21 H 2.509252 4.307843 4.927314 4.319520 2.515303 22 H 3.817749 2.588760 1.801812 2.891922 4.219271 23 H 4.485547 4.207864 2.912819 1.799651 2.596585 21 22 23 21 H 0.000000 22 H 4.504219 0.000000 23 H 3.807119 2.259703 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 -1.437311 -1.132690 -0.230762 2 8 0 -2.081610 0.018764 0.266908 3 6 0 -1.411558 1.146088 -0.248573 4 6 0 -0.285463 0.691032 -1.111822 5 6 0 -0.295456 -0.715243 -1.086798 6 1 0 0.055577 1.314641 -1.942647 7 1 0 0.082573 -1.376005 -1.869743 8 8 0 -1.849586 2.233585 0.090933 9 8 0 -1.912666 -2.203676 0.110235 10 6 0 2.279810 -0.787128 -0.623478 11 6 0 1.325006 -1.363906 0.204049 12 6 0 0.932088 -0.688419 1.473172 13 6 0 0.997028 0.830877 1.401786 14 6 0 1.414415 1.341884 0.065808 15 6 0 2.328268 0.607294 -0.698333 16 1 0 2.867816 -1.401996 -1.320170 17 1 0 1.118734 -2.445886 0.159449 18 1 0 -0.097076 -1.017720 1.782586 19 1 0 0.007080 1.271686 1.699551 20 1 0 1.302021 2.426539 -0.095152 21 1 0 2.950149 1.102134 -1.457640 22 1 0 1.635647 -1.047552 2.275847 23 1 0 1.747426 1.206040 2.153014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203463 0.8820067 0.6760722 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6631331844 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501985596953E-01 A.U. after 19 cycles Convg = 0.4177D-08 -V/T = 0.9997 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 -0.000709570 0.000371508 0.000227775 2 8 0.000159316 -0.000170622 0.000156503 3 6 0.000521231 0.000671289 0.000015978 4 6 -0.000391668 0.003095563 -0.000319638 5 6 -0.000431270 -0.003700913 -0.000548207 6 1 0.000711096 0.000043649 0.000775876 7 1 -0.000728062 -0.000170142 -0.000897777 8 8 -0.000311127 -0.000099948 -0.000373531 9 8 0.000037178 -0.000274415 0.000157090 10 6 0.003596132 0.003314361 -0.002365974 11 6 -0.003346734 -0.002773823 0.004129129 12 6 0.000498092 0.000152504 0.000058240 13 6 0.000151904 -0.000238397 -0.000709940 14 6 0.003782684 -0.002850251 -0.002822593 15 6 -0.003753598 0.003057423 0.002603483 16 1 0.000102638 0.000050974 -0.000100468 17 1 0.000359710 -0.000311626 -0.000252152 18 1 -0.000017248 0.000226312 0.000150137 19 1 0.000035852 0.000233341 -0.000181135 20 1 -0.000304742 -0.000359576 0.000101896 21 1 0.000127312 0.000115196 0.000186084 22 1 -0.000140927 -0.000259762 -0.000014381 23 1 0.000051801 -0.000122648 0.000023605 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129129 RMS 0.001504342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004844227 RMS 0.000688679 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 22 23 24 Eigenvalues --- -0.06740 0.00057 0.00239 0.00740 0.00995 Eigenvalues --- 0.01121 0.01260 0.01579 0.01846 0.02263 Eigenvalues --- 0.02334 0.02392 0.02817 0.02971 0.03096 Eigenvalues --- 0.03228 0.03486 0.03657 0.03763 0.03969 Eigenvalues --- 0.04064 0.04180 0.04243 0.04640 0.04849 Eigenvalues --- 0.05962 0.07459 0.08681 0.08728 0.09857 Eigenvalues --- 0.09965 0.10067 0.10318 0.10999 0.13611 Eigenvalues --- 0.14196 0.15439 0.16888 0.17792 0.23352 Eigenvalues --- 0.29773 0.29829 0.29926 0.31487 0.32543 Eigenvalues --- 0.33125 0.33306 0.35136 0.36366 0.37144 Eigenvalues --- 0.38018 0.39896 0.40412 0.40708 0.41201 Eigenvalues --- 0.43524 0.45046 0.48794 0.59921 0.64561 Eigenvalues --- 0.84862 1.18819 1.196411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D48 1 0.60259 0.58429 -0.12945 -0.11842 0.11625 D18 R7 D12 D83 D73 1 0.11549 -0.11522 0.11266 -0.10953 0.10615 RFO step: Lambda0=1.524824766D-06 Lambda=-4.17003804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02895618 RMS(Int)= 0.00030866 Iteration 2 RMS(Cart)= 0.00040970 RMS(Int)= 0.00010119 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66488 0.00020 0.00000 -0.00103 -0.00101 2.66387 R2 2.80985 0.00036 0.00000 0.00217 0.00217 2.81202 R3 2.30613 0.00027 0.00000 0.00034 0.00034 2.30646 R4 2.66280 0.00059 0.00000 0.00084 0.00085 2.66365 R5 2.81586 -0.00020 0.00000 -0.00326 -0.00327 2.81259 R6 2.30654 -0.00009 0.00000 -0.00004 -0.00004 2.30649 R7 2.65796 0.00286 0.00000 0.00705 0.00699 2.66495 R8 2.06618 -0.00033 0.00000 -0.00138 -0.00138 2.06480 R9 4.09683 0.00001 0.00000 0.00349 0.00348 4.10031 R10 2.06362 0.00050 0.00000 0.00093 0.00093 2.06456 R11 4.10247 0.00112 0.00000 -0.00013 -0.00014 4.10233 R12 2.62470 0.00484 0.00000 0.01059 0.01058 2.63528 R13 2.64046 0.00015 0.00000 -0.00100 -0.00103 2.63942 R14 2.07801 0.00010 0.00000 -0.00029 -0.00029 2.07771 R15 2.81648 -0.00049 0.00000 -0.00122 -0.00120 2.81528 R16 2.08318 0.00027 0.00000 -0.00024 -0.00024 2.08294 R17 2.87684 -0.00007 0.00000 -0.00091 -0.00084 2.87600 R18 2.12404 -0.00002 0.00000 0.00008 0.00008 2.12411 R19 2.12815 -0.00001 0.00000 -0.00003 -0.00003 2.12813 R20 2.81574 -0.00023 0.00000 -0.00032 -0.00029 2.81545 R21 2.12371 0.00000 0.00000 0.00027 0.00027 2.12399 R22 2.12809 0.00001 0.00000 0.00010 0.00010 2.12820 R23 2.64471 -0.00478 0.00000 -0.00990 -0.00992 2.63479 R24 2.08300 -0.00033 0.00000 -0.00001 -0.00001 2.08300 R25 2.07711 0.00000 0.00000 0.00060 0.00060 2.07771 A1 1.90160 -0.00027 0.00000 0.00169 0.00167 1.90327 A2 2.02640 0.00021 0.00000 -0.00015 -0.00014 2.02626 A3 2.35518 0.00007 0.00000 -0.00154 -0.00153 2.35365 A4 1.88271 0.00066 0.00000 0.00080 0.00078 1.88349 A5 1.90389 0.00007 0.00000 -0.00035 -0.00040 1.90349 A6 2.02685 -0.00012 0.00000 -0.00061 -0.00059 2.02625 A7 2.35244 0.00004 0.00000 0.00098 0.00100 2.35344 A8 1.86466 -0.00040 0.00000 0.00223 0.00220 1.86687 A9 2.09642 0.00003 0.00000 0.00435 0.00421 2.10063 A10 1.75808 0.00049 0.00000 -0.01636 -0.01615 1.74193 A11 2.19689 0.00039 0.00000 0.00175 0.00181 2.19870 A12 1.87137 0.00017 0.00000 0.00427 0.00385 1.87522 A13 1.56776 -0.00060 0.00000 -0.00447 -0.00429 1.56347 A14 1.87171 -0.00006 0.00000 -0.00417 -0.00420 1.86751 A15 2.10451 0.00014 0.00000 -0.00196 -0.00216 2.10235 A16 1.71834 0.00016 0.00000 0.01670 0.01690 1.73524 A17 2.20155 -0.00015 0.00000 -0.00286 -0.00281 2.19874 A18 1.87970 -0.00086 0.00000 -0.00430 -0.00470 1.87501 A19 1.55792 0.00080 0.00000 0.00697 0.00714 1.56506 A20 2.06029 -0.00067 0.00000 0.00116 0.00114 2.06143 A21 2.10933 0.00044 0.00000 -0.00158 -0.00157 2.10776 A22 2.10079 0.00022 0.00000 0.00056 0.00055 2.10134 A23 1.60559 -0.00035 0.00000 0.01115 0.01112 1.61670 A24 1.74581 0.00058 0.00000 -0.00338 -0.00354 1.74226 A25 1.70070 -0.00016 0.00000 0.00160 0.00179 1.70249 A26 2.09481 -0.00105 0.00000 -0.00524 -0.00521 2.08960 A27 2.10844 0.00068 0.00000 -0.00537 -0.00544 2.10300 A28 2.01524 0.00035 0.00000 0.00674 0.00675 2.02199 A29 1.98355 -0.00052 0.00000 -0.00202 -0.00209 1.98146 A30 1.92092 0.00014 0.00000 0.00296 0.00297 1.92389 A31 1.87307 0.00025 0.00000 0.00007 0.00010 1.87317 A32 1.92235 0.00020 0.00000 -0.00194 -0.00195 1.92039 A33 1.90184 0.00009 0.00000 0.00310 0.00316 1.90500 A34 1.85709 -0.00014 0.00000 -0.00212 -0.00213 1.85496 A35 1.97823 0.00090 0.00000 0.00291 0.00284 1.98107 A36 1.91926 -0.00021 0.00000 0.00130 0.00128 1.92054 A37 1.90669 -0.00022 0.00000 -0.00172 -0.00165 1.90504 A38 1.92815 -0.00030 0.00000 -0.00365 -0.00361 1.92454 A39 1.87256 -0.00039 0.00000 0.00010 0.00011 1.87267 A40 1.85412 0.00017 0.00000 0.00091 0.00090 1.85502 A41 1.73599 -0.00021 0.00000 0.00545 0.00533 1.74132 A42 1.62866 0.00066 0.00000 -0.00823 -0.00831 1.62034 A43 1.70737 -0.00030 0.00000 -0.00499 -0.00481 1.70255 A44 2.08570 0.00041 0.00000 0.00287 0.00291 2.08861 A45 2.02621 -0.00009 0.00000 -0.00406 -0.00404 2.02217 A46 2.09826 -0.00039 0.00000 0.00450 0.00443 2.10269 A47 2.06226 0.00087 0.00000 -0.00067 -0.00070 2.06157 A48 2.10123 -0.00029 0.00000 0.00005 0.00004 2.10127 A49 2.10635 -0.00052 0.00000 0.00145 0.00146 2.10781 D1 0.01338 -0.00005 0.00000 0.00281 0.00269 0.01607 D2 -3.12391 -0.00016 0.00000 0.00078 0.00060 -3.12331 D3 -0.01923 0.00015 0.00000 0.00797 0.00803 -0.01120 D4 -2.71127 0.00033 0.00000 0.02660 0.02655 -2.68472 D5 1.92836 -0.00073 0.00000 0.00869 0.00835 1.93671 D6 3.11691 0.00028 0.00000 0.01056 0.01068 3.12759 D7 0.42487 0.00046 0.00000 0.02919 0.02920 0.45407 D8 -1.21869 -0.00060 0.00000 0.01128 0.01101 -1.20768 D9 -0.00291 -0.00005 0.00000 -0.01200 -0.01189 -0.01481 D10 -3.14095 -0.00014 0.00000 -0.01777 -0.01760 3.12463 D11 -0.00915 0.00014 0.00000 0.01699 0.01694 0.00779 D12 2.64454 0.00030 0.00000 0.03224 0.03231 2.67685 D13 -1.96130 -0.00012 0.00000 0.01817 0.01849 -1.94281 D14 3.12795 0.00026 0.00000 0.02428 0.02416 -3.13108 D15 -0.50155 0.00041 0.00000 0.03953 0.03953 -0.46202 D16 1.17579 0.00000 0.00000 0.02547 0.02571 1.20151 D17 0.01679 -0.00017 0.00000 -0.01477 -0.01477 0.00202 D18 2.67670 -0.00026 0.00000 -0.03446 -0.03442 2.64228 D19 -1.81766 0.00003 0.00000 -0.03009 -0.03013 -1.84779 D20 -2.60073 -0.00018 0.00000 -0.03210 -0.03213 -2.63286 D21 0.05919 -0.00027 0.00000 -0.05179 -0.05179 0.00740 D22 1.84801 0.00001 0.00000 -0.04742 -0.04749 1.80052 D23 1.88962 0.00029 0.00000 -0.03049 -0.03044 1.85918 D24 -1.73366 0.00020 0.00000 -0.05018 -0.05009 -1.78375 D25 0.05517 0.00048 0.00000 -0.04581 -0.04580 0.00937 D26 0.82585 -0.00006 0.00000 0.03867 0.03867 0.86452 D27 2.93154 0.00048 0.00000 0.04065 0.04062 2.97216 D28 -1.23764 0.00016 0.00000 0.04288 0.04286 -1.19478 D29 -1.12114 0.00011 0.00000 0.04151 0.04160 -1.07954 D30 0.98454 0.00065 0.00000 0.04349 0.04355 1.02809 D31 3.09855 0.00034 0.00000 0.04572 0.04579 -3.13885 D32 2.93196 -0.00011 0.00000 0.04036 0.04043 2.97240 D33 -1.24554 0.00043 0.00000 0.04234 0.04238 -1.20315 D34 0.86847 0.00011 0.00000 0.04457 0.04462 0.91309 D35 -3.03008 0.00112 0.00000 0.04379 0.04381 -2.98627 D36 -0.91876 0.00004 0.00000 0.04045 0.04047 -0.87830 D37 1.13390 0.00050 0.00000 0.04710 0.04713 1.18103 D38 -1.08891 0.00087 0.00000 0.04471 0.04465 -1.04426 D39 1.02241 -0.00021 0.00000 0.04137 0.04130 1.06371 D40 3.07508 0.00025 0.00000 0.04803 0.04796 3.12304 D41 1.14427 0.00083 0.00000 0.04339 0.04333 1.18760 D42 -3.02760 -0.00025 0.00000 0.04005 0.03998 -2.98761 D43 -0.97493 0.00021 0.00000 0.04671 0.04665 -0.92828 D44 1.19891 0.00021 0.00000 -0.00237 -0.00265 1.19626 D45 -0.59507 -0.00007 0.00000 -0.00424 -0.00427 -0.59934 D46 2.94222 -0.00009 0.00000 0.00557 0.00542 2.94765 D47 -1.77223 0.00024 0.00000 -0.00332 -0.00349 -1.77572 D48 2.71697 -0.00005 0.00000 -0.00519 -0.00511 2.71186 D49 -0.02892 -0.00007 0.00000 0.00462 0.00459 -0.02433 D50 0.00189 0.00020 0.00000 -0.00017 -0.00018 0.00172 D51 -2.96616 -0.00011 0.00000 -0.00567 -0.00557 -2.97173 D52 2.97390 0.00020 0.00000 0.00056 0.00044 2.97434 D53 0.00585 -0.00011 0.00000 -0.00495 -0.00495 0.00090 D54 -1.15532 -0.00007 0.00000 0.00075 0.00090 -1.15442 D55 1.01000 -0.00008 0.00000 -0.00100 -0.00091 1.00909 D56 3.02394 -0.00003 0.00000 -0.00194 -0.00183 3.02210 D57 0.55895 -0.00040 0.00000 0.01053 0.01053 0.56948 D58 2.72427 -0.00041 0.00000 0.00877 0.00872 2.73299 D59 -1.54498 -0.00037 0.00000 0.00784 0.00780 -1.53718 D60 -2.95811 -0.00029 0.00000 -0.00127 -0.00124 -2.95934 D61 -0.79279 -0.00030 0.00000 -0.00302 -0.00305 -0.79583 D62 1.22115 -0.00026 0.00000 -0.00396 -0.00397 1.21718 D63 0.02075 -0.00027 0.00000 -0.01485 -0.01486 0.00588 D64 2.18851 -0.00016 0.00000 -0.01650 -0.01654 2.17197 D65 -2.06621 -0.00020 0.00000 -0.01565 -0.01568 -2.08189 D66 -2.14380 -0.00023 0.00000 -0.01575 -0.01573 -2.15953 D67 0.02396 -0.00012 0.00000 -0.01740 -0.01740 0.00656 D68 2.05243 -0.00016 0.00000 -0.01655 -0.01655 2.03588 D69 2.10840 -0.00023 0.00000 -0.01389 -0.01388 2.09452 D70 -2.00703 -0.00011 0.00000 -0.01554 -0.01555 -2.02258 D71 0.02144 -0.00016 0.00000 -0.01470 -0.01470 0.00674 D72 1.14661 0.00033 0.00000 0.00284 0.00267 1.14928 D73 -0.58659 -0.00043 0.00000 0.00852 0.00851 -0.57808 D74 2.95496 -0.00015 0.00000 -0.00112 -0.00115 2.95381 D75 -1.01631 0.00017 0.00000 0.00178 0.00167 -1.01464 D76 -2.74951 -0.00060 0.00000 0.00746 0.00750 -2.74200 D77 0.79205 -0.00031 0.00000 -0.00217 -0.00215 0.78990 D78 -3.03021 0.00034 0.00000 0.00255 0.00243 -3.02778 D79 1.51978 -0.00042 0.00000 0.00823 0.00826 1.52804 D80 -1.22185 -0.00014 0.00000 -0.00140 -0.00139 -1.22325 D81 -1.19261 -0.00034 0.00000 -0.00428 -0.00403 -1.19664 D82 1.77491 0.00000 0.00000 0.00110 0.00123 1.77614 D83 0.60208 -0.00011 0.00000 -0.00228 -0.00223 0.59985 D84 -2.71359 0.00023 0.00000 0.00310 0.00304 -2.71055 D85 -2.95617 -0.00032 0.00000 0.00577 0.00591 -2.95026 D86 0.01135 0.00001 0.00000 0.01114 0.01117 0.02252 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.134860 0.001800 NO RMS Displacement 0.028946 0.001200 NO Predicted change in Energy=-2.199967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634750 -1.143248 -0.259325 2 8 0 -2.285594 -0.006380 0.261317 3 6 0 -1.633611 1.136274 -0.244721 4 6 0 -0.503012 0.706651 -1.112116 5 6 0 -0.502917 -0.703563 -1.119525 6 1 0 -0.149848 1.352795 -1.919363 7 1 0 -0.143730 -1.341117 -1.930761 8 8 0 -2.092474 2.213287 0.100554 9 8 0 -2.095607 -2.224073 0.071005 10 6 0 2.094514 -0.707172 -0.685318 11 6 0 1.157626 -1.360203 0.114997 12 6 0 0.756233 -0.763067 1.419514 13 6 0 0.766335 0.758813 1.419859 14 6 0 1.168033 1.350712 0.112949 15 6 0 2.099045 0.689542 -0.687092 16 1 0 2.699481 -1.266401 -1.413416 17 1 0 0.993936 -2.445394 0.012489 18 1 0 -0.257238 -1.141417 1.724757 19 1 0 -0.239885 1.150565 1.731868 20 1 0 1.013308 2.437142 0.009314 21 1 0 2.706987 1.242917 -1.417182 22 1 0 1.480217 -1.137450 2.196632 23 1 0 1.500460 1.123222 2.192245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409658 0.000000 3 C 2.279569 1.409543 0.000000 4 C 2.330281 2.360578 1.488357 0.000000 5 C 1.488057 2.360239 2.329968 1.410233 0.000000 6 H 3.345279 3.341277 2.247857 1.092645 2.234504 7 H 2.248553 3.342799 3.346631 2.234415 1.092516 8 O 3.406663 2.233844 1.220544 2.503380 3.538827 9 O 1.220528 2.233938 3.406619 3.539107 2.503193 10 C 3.778763 4.535700 4.182264 2.988008 2.633476 11 C 2.825695 3.702703 3.762021 2.921542 2.170858 12 C 2.946157 3.341663 3.476856 3.186678 2.834735 13 C 3.493237 3.352911 2.945003 2.832819 3.193434 14 C 3.770149 3.713658 2.832512 2.169791 2.920807 15 C 4.181307 4.539696 3.785232 2.636595 2.982942 16 H 4.486943 5.407713 5.090617 3.773549 3.264738 17 H 2.946092 4.094633 4.449551 3.666194 2.560469 18 H 2.415394 2.746670 3.310758 3.394644 2.888255 19 H 3.342466 2.772358 2.418590 2.890422 3.411366 20 H 4.461343 4.113036 2.960232 2.559577 3.665685 21 H 5.087740 5.413313 4.497424 3.268752 3.765749 22 H 3.966709 4.382476 4.563546 4.275713 3.888184 23 H 4.580025 4.397577 3.970059 3.886673 4.280010 6 7 8 9 10 6 H 0.000000 7 H 2.693943 0.000000 8 O 2.931604 4.534051 0.000000 9 O 4.532276 2.931979 4.437459 0.000000 10 C 3.286867 2.638702 5.165031 4.519970 0.000000 11 C 3.634345 2.424668 4.830444 3.366264 1.394529 12 C 4.055361 3.516876 4.325907 3.476494 2.494882 13 C 3.513205 4.057656 3.468264 4.348302 2.888761 14 C 2.422211 3.625385 3.372699 4.840682 2.393843 15 C 2.648757 3.271135 4.528908 5.163232 1.396723 16 H 3.903184 2.890861 6.112542 5.110138 1.099477 17 H 4.412090 2.507974 5.589006 3.098013 2.172469 18 H 4.417266 3.662728 4.154536 2.699378 3.395257 19 H 3.657935 4.430866 2.687499 4.194086 3.839713 20 H 2.499707 4.402030 3.115176 5.603222 3.396798 21 H 2.902716 3.881698 5.126398 6.107342 2.171082 22 H 5.079355 4.440051 5.327767 4.299483 2.977941 23 H 4.436387 5.076957 4.297974 5.351237 3.461735 11 12 13 14 15 11 C 0.000000 12 C 1.489783 0.000000 13 C 2.519127 1.521913 0.000000 14 C 2.710936 2.518880 1.489873 0.000000 15 C 2.393966 2.889811 2.494024 1.394271 0.000000 16 H 2.173054 3.472039 3.983214 3.394761 2.171126 17 H 1.102244 2.206002 3.507055 3.801424 3.396838 18 H 2.154306 1.124031 2.179802 3.292421 3.836860 19 H 3.297160 2.179863 1.123965 2.154807 3.396248 20 H 3.801556 3.506578 2.206224 1.102275 2.172075 21 H 3.394750 3.984502 3.471209 2.172855 1.099477 22 H 2.118227 1.126156 2.169981 3.260391 3.469397 23 H 3.255748 2.170040 1.126194 2.117954 2.972703 16 17 18 19 20 16 H 0.000000 17 H 2.516369 0.000000 18 H 4.313460 2.489509 0.000000 19 H 4.937045 4.172469 2.292059 0.000000 20 H 4.310867 4.882576 4.166908 2.488567 0.000000 21 H 2.509332 4.310701 4.933909 4.313826 2.515872 22 H 3.812569 2.591846 1.800397 2.899960 4.216643 23 H 4.488735 4.212235 2.904589 1.800415 2.594010 21 22 23 21 H 0.000000 22 H 4.497863 0.000000 23 H 3.807624 2.260768 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 -1.428345 -1.137930 -0.237406 2 8 0 -2.077942 0.004127 0.273342 3 6 0 -1.422275 1.141630 -0.239494 4 6 0 -0.290563 0.703220 -1.101022 5 6 0 -0.293522 -0.707007 -1.098103 6 1 0 0.065918 1.342666 -1.912134 7 1 0 0.066195 -1.351263 -1.903788 8 8 0 -1.879608 2.222133 0.096789 9 8 0 -1.892335 -2.215307 0.099731 10 6 0 2.302859 -0.713046 -0.657689 11 6 0 1.362659 -1.358168 0.145151 12 6 0 0.959479 -0.750622 1.444299 13 6 0 0.972894 0.771194 1.433523 14 6 0 1.378975 1.352631 0.123274 15 6 0 2.310436 0.683605 -0.669681 16 1 0 2.908329 -1.278902 -1.380228 17 1 0 1.196849 -2.443725 0.050204 18 1 0 -0.055534 -1.124535 1.749888 19 1 0 -0.033206 1.167395 1.740254 20 1 0 1.226862 2.438604 0.011317 21 1 0 2.921309 1.230300 -1.402353 22 1 0 1.680803 -1.120863 2.225862 23 1 0 1.705979 1.139668 2.204967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201385 0.8807110 0.6753359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5503971185 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504172529833E-01 A.U. after 15 cycles Convg = 0.4180D-08 -V/T = 0.9997 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 -0.000018353 0.000008968 -0.000005094 2 8 0.000020009 -0.000027491 0.000018663 3 6 0.000066953 0.000065847 -0.000001316 4 6 0.000002040 -0.000082011 -0.000045166 5 6 0.000011627 0.000073933 0.000089872 6 1 0.000067714 -0.000027738 0.000036654 7 1 -0.000068615 -0.000022562 -0.000033827 8 8 -0.000010952 -0.000000791 -0.000022958 9 8 0.000003826 -0.000026009 0.000007070 10 6 -0.000117851 -0.000068258 0.000097008 11 6 0.000059622 0.000114702 -0.000144753 12 6 0.000028673 -0.000119903 -0.000021445 13 6 0.000058892 0.000117049 -0.000047205 14 6 -0.000218957 0.000098864 0.000166337 15 6 0.000108995 -0.000061552 -0.000081922 16 1 0.000000041 -0.000009514 0.000000556 17 1 0.000031799 -0.000007717 0.000000188 18 1 -0.000006540 -0.000000836 0.000013803 19 1 -0.000024801 0.000002387 -0.000044572 20 1 -0.000010174 -0.000023479 0.000010887 21 1 0.000016579 0.000001645 -0.000000441 22 1 0.000008622 -0.000018313 -0.000003316 23 1 -0.000009150 0.000012777 0.000010979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218957 RMS 0.000061615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146242 RMS 0.000027237 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 Eigenvalues --- -0.06710 0.00000 0.00309 0.00723 0.01005 Eigenvalues --- 0.01113 0.01239 0.01591 0.01829 0.02266 Eigenvalues --- 0.02337 0.02377 0.02821 0.02960 0.03095 Eigenvalues --- 0.03239 0.03501 0.03646 0.03763 0.03978 Eigenvalues --- 0.04070 0.04181 0.04254 0.04646 0.04862 Eigenvalues --- 0.05990 0.07465 0.08679 0.08712 0.09862 Eigenvalues --- 0.09978 0.10075 0.10323 0.11014 0.13630 Eigenvalues --- 0.14200 0.15441 0.16906 0.17798 0.23512 Eigenvalues --- 0.29774 0.29869 0.30146 0.31532 0.32620 Eigenvalues --- 0.33145 0.33308 0.35166 0.36387 0.37149 Eigenvalues --- 0.38085 0.39960 0.40412 0.40708 0.41203 Eigenvalues --- 0.43530 0.45047 0.48746 0.59988 0.64589 Eigenvalues --- 0.84863 1.18820 1.196451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D18 1 0.60032 0.58270 -0.13008 -0.11887 0.11687 R7 D48 D12 D83 D73 1 -0.11621 0.11609 0.11569 -0.11050 0.10687 RFO step: Lambda0=1.777109457D-08 Lambda=-1.15691613D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03641531 RMS(Int)= 0.00048113 Iteration 2 RMS(Cart)= 0.00063865 RMS(Int)= 0.00017107 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66387 0.00000 0.00000 -0.00047 -0.00048 2.66339 R2 2.81202 0.00000 0.00000 0.00149 0.00149 2.81351 R3 2.30646 0.00002 0.00000 -0.00005 -0.00005 2.30642 R4 2.66365 0.00004 0.00000 0.00148 0.00148 2.66513 R5 2.81259 -0.00004 0.00000 -0.00141 -0.00141 2.81118 R6 2.30649 0.00000 0.00000 -0.00016 -0.00016 2.30634 R7 2.66495 -0.00006 0.00000 -0.00645 -0.00654 2.65841 R8 2.06480 -0.00002 0.00000 -0.00028 -0.00028 2.06452 R9 4.10031 -0.00007 0.00000 0.02046 0.02042 4.12073 R10 2.06456 0.00002 0.00000 0.00082 0.00082 2.06538 R11 4.10233 -0.00001 0.00000 -0.01683 -0.01685 4.08548 R12 2.63528 -0.00014 0.00000 -0.00990 -0.00986 2.62542 R13 2.63942 0.00001 0.00000 0.00129 0.00140 2.64082 R14 2.07771 0.00000 0.00000 0.00052 0.00052 2.07823 R15 2.81528 -0.00001 0.00000 0.00065 0.00064 2.81593 R16 2.08294 0.00000 0.00000 0.00042 0.00042 2.08336 R17 2.87600 0.00011 0.00000 0.00074 0.00073 2.87673 R18 2.12411 0.00001 0.00000 -0.00002 -0.00002 2.12409 R19 2.12813 0.00001 0.00000 0.00018 0.00018 2.12830 R20 2.81545 -0.00010 0.00000 -0.00132 -0.00133 2.81413 R21 2.12399 0.00001 0.00000 0.00067 0.00067 2.12465 R22 2.12820 0.00001 0.00000 -0.00014 -0.00014 2.12805 R23 2.63479 0.00015 0.00000 0.00729 0.00735 2.64214 R24 2.08300 -0.00002 0.00000 -0.00036 -0.00036 2.08263 R25 2.07771 0.00001 0.00000 -0.00028 -0.00028 2.07743 A1 1.90327 -0.00002 0.00000 -0.00082 -0.00083 1.90245 A2 2.02626 0.00002 0.00000 0.00074 0.00075 2.02701 A3 2.35365 0.00000 0.00000 0.00008 0.00008 2.35373 A4 1.88349 0.00000 0.00000 -0.00019 -0.00021 1.88328 A5 1.90349 -0.00002 0.00000 -0.00148 -0.00150 1.90199 A6 2.02625 0.00001 0.00000 0.00040 0.00041 2.02666 A7 2.35344 0.00000 0.00000 0.00109 0.00109 2.35453 A8 1.86687 0.00002 0.00000 0.00241 0.00243 1.86930 A9 2.10063 0.00001 0.00000 0.00992 0.00983 2.11046 A10 1.74193 -0.00006 0.00000 -0.02453 -0.02421 1.71772 A11 2.19870 -0.00002 0.00000 -0.00280 -0.00286 2.19583 A12 1.87522 0.00005 0.00000 -0.00327 -0.00407 1.87115 A13 1.56347 0.00000 0.00000 0.00728 0.00767 1.57114 A14 1.86751 0.00002 0.00000 0.00018 0.00017 1.86768 A15 2.10235 -0.00001 0.00000 -0.00994 -0.00998 2.09237 A16 1.73524 0.00000 0.00000 0.02531 0.02561 1.76085 A17 2.19874 -0.00001 0.00000 0.00172 0.00168 2.20042 A18 1.87501 -0.00002 0.00000 0.00583 0.00498 1.87998 A19 1.56506 0.00002 0.00000 -0.01296 -0.01256 1.55250 A20 2.06143 0.00003 0.00000 0.00201 0.00190 2.06333 A21 2.10776 -0.00002 0.00000 0.00050 0.00055 2.10831 A22 2.10134 -0.00001 0.00000 -0.00189 -0.00186 2.09948 A23 1.61670 0.00003 0.00000 0.01418 0.01399 1.63069 A24 1.74226 -0.00003 0.00000 -0.00590 -0.00604 1.73622 A25 1.70249 0.00001 0.00000 0.00180 0.00205 1.70454 A26 2.08960 0.00001 0.00000 -0.00138 -0.00137 2.08823 A27 2.10300 -0.00001 0.00000 0.00034 0.00031 2.10331 A28 2.02199 -0.00001 0.00000 -0.00301 -0.00302 2.01897 A29 1.98146 0.00001 0.00000 -0.00060 -0.00082 1.98065 A30 1.92389 0.00000 0.00000 -0.00004 0.00003 1.92392 A31 1.87317 -0.00001 0.00000 -0.00031 -0.00025 1.87292 A32 1.92039 -0.00001 0.00000 0.00051 0.00047 1.92086 A33 1.90500 0.00001 0.00000 0.00017 0.00034 1.90533 A34 1.85496 0.00000 0.00000 0.00032 0.00029 1.85524 A35 1.98107 -0.00002 0.00000 0.00163 0.00143 1.98250 A36 1.92054 0.00001 0.00000 -0.00134 -0.00139 1.91915 A37 1.90504 0.00001 0.00000 0.00055 0.00072 1.90576 A38 1.92454 -0.00001 0.00000 -0.00215 -0.00208 1.92246 A39 1.87267 0.00001 0.00000 0.00067 0.00073 1.87339 A40 1.85502 0.00000 0.00000 0.00067 0.00064 1.85565 A41 1.74132 0.00000 0.00000 0.00118 0.00094 1.74226 A42 1.62034 -0.00002 0.00000 -0.01431 -0.01444 1.60590 A43 1.70255 0.00001 0.00000 0.00226 0.00256 1.70511 A44 2.08861 -0.00001 0.00000 0.00099 0.00097 2.08958 A45 2.02217 0.00000 0.00000 -0.00030 -0.00032 2.02184 A46 2.10269 0.00001 0.00000 0.00378 0.00378 2.10648 A47 2.06157 -0.00002 0.00000 -0.00080 -0.00091 2.06066 A48 2.10127 0.00000 0.00000 0.00024 0.00027 2.10154 A49 2.10781 0.00002 0.00000 -0.00008 -0.00003 2.10778 D1 0.01607 0.00001 0.00000 -0.00682 -0.00699 0.00908 D2 -3.12331 0.00000 0.00000 -0.00619 -0.00643 -3.12974 D3 -0.01120 0.00000 0.00000 0.00807 0.00817 -0.00303 D4 -2.68472 0.00000 0.00000 0.02230 0.02220 -2.66252 D5 1.93671 -0.00002 0.00000 0.02446 0.02397 1.96069 D6 3.12759 0.00001 0.00000 0.00727 0.00747 3.13505 D7 0.45407 0.00001 0.00000 0.02150 0.02150 0.47557 D8 -1.20768 -0.00001 0.00000 0.02366 0.02327 -1.18441 D9 -0.01481 -0.00001 0.00000 0.00309 0.00328 -0.01153 D10 3.12463 -0.00002 0.00000 0.00613 0.00639 3.13102 D11 0.00779 0.00001 0.00000 0.00198 0.00187 0.00966 D12 2.67685 0.00002 0.00000 0.01851 0.01863 2.69548 D13 -1.94281 -0.00002 0.00000 0.01455 0.01506 -1.92775 D14 -3.13108 0.00002 0.00000 -0.00186 -0.00208 -3.13315 D15 -0.46202 0.00003 0.00000 0.01467 0.01469 -0.44733 D16 1.20151 -0.00002 0.00000 0.01071 0.01112 1.21262 D17 0.00202 0.00000 0.00000 -0.00595 -0.00594 -0.00392 D18 2.64228 -0.00001 0.00000 -0.02526 -0.02518 2.61710 D19 -1.84779 0.00000 0.00000 -0.03687 -0.03698 -1.88477 D20 -2.63286 -0.00002 0.00000 -0.02825 -0.02831 -2.66117 D21 0.00740 -0.00003 0.00000 -0.04756 -0.04754 -0.04014 D22 1.80052 -0.00002 0.00000 -0.05917 -0.05935 1.74117 D23 1.85918 -0.00005 0.00000 -0.03390 -0.03379 1.82539 D24 -1.78375 -0.00005 0.00000 -0.05320 -0.05302 -1.83677 D25 0.00937 -0.00005 0.00000 -0.06482 -0.06483 -0.05546 D26 0.86452 0.00002 0.00000 0.04696 0.04701 0.91153 D27 2.97216 0.00001 0.00000 0.04488 0.04489 3.01704 D28 -1.19478 0.00002 0.00000 0.04639 0.04644 -1.14834 D29 -1.07954 0.00001 0.00000 0.05527 0.05516 -1.02439 D30 1.02809 0.00000 0.00000 0.05319 0.05303 1.08113 D31 -3.13885 0.00001 0.00000 0.05470 0.05458 -3.08426 D32 2.97240 0.00002 0.00000 0.05619 0.05619 3.02859 D33 -1.20315 0.00001 0.00000 0.05411 0.05407 -1.14909 D34 0.91309 0.00002 0.00000 0.05562 0.05562 0.96871 D35 -2.98627 0.00000 0.00000 0.04268 0.04265 -2.94362 D36 -0.87830 0.00002 0.00000 0.04358 0.04347 -0.83483 D37 1.18103 0.00000 0.00000 0.03950 0.03940 1.22043 D38 -1.04426 0.00002 0.00000 0.05478 0.05496 -0.98931 D39 1.06371 0.00003 0.00000 0.05569 0.05578 1.11948 D40 3.12304 0.00002 0.00000 0.05161 0.05171 -3.10844 D41 1.18760 0.00001 0.00000 0.05291 0.05300 1.24060 D42 -2.98761 0.00002 0.00000 0.05382 0.05382 -2.93380 D43 -0.92828 0.00001 0.00000 0.04974 0.04975 -0.87853 D44 1.19626 -0.00002 0.00000 0.00295 0.00264 1.19890 D45 -0.59934 0.00000 0.00000 0.00161 0.00159 -0.59775 D46 2.94765 0.00002 0.00000 0.01372 0.01362 2.96127 D47 -1.77572 -0.00002 0.00000 -0.00094 -0.00114 -1.77686 D48 2.71186 0.00000 0.00000 -0.00228 -0.00219 2.70967 D49 -0.02433 0.00001 0.00000 0.00983 0.00984 -0.01449 D50 0.00172 -0.00001 0.00000 -0.01299 -0.01299 -0.01127 D51 -2.97173 0.00000 0.00000 -0.00871 -0.00859 -2.98032 D52 2.97434 -0.00001 0.00000 -0.00888 -0.00899 2.96536 D53 0.00090 0.00000 0.00000 -0.00459 -0.00460 -0.00369 D54 -1.15442 0.00000 0.00000 0.01196 0.01232 -1.14210 D55 1.00909 -0.00001 0.00000 0.01216 0.01236 1.02145 D56 3.02210 -0.00002 0.00000 0.01234 0.01258 3.03469 D57 0.56948 0.00002 0.00000 0.02479 0.02483 0.59431 D58 2.73299 0.00001 0.00000 0.02498 0.02487 2.75786 D59 -1.53718 0.00001 0.00000 0.02517 0.02509 -1.51210 D60 -2.95934 0.00001 0.00000 0.01395 0.01409 -2.94526 D61 -0.79583 0.00000 0.00000 0.01414 0.01413 -0.78171 D62 1.21718 -0.00001 0.00000 0.01433 0.01435 1.23153 D63 0.00588 0.00000 0.00000 -0.03526 -0.03525 -0.02937 D64 2.17197 -0.00003 0.00000 -0.03792 -0.03801 2.13396 D65 -2.08189 -0.00001 0.00000 -0.03755 -0.03761 -2.11950 D66 -2.15953 0.00000 0.00000 -0.03515 -0.03506 -2.19458 D67 0.00656 -0.00002 0.00000 -0.03781 -0.03781 -0.03125 D68 2.03588 0.00000 0.00000 -0.03745 -0.03741 1.99847 D69 2.09452 0.00000 0.00000 -0.03593 -0.03587 2.05865 D70 -2.02258 -0.00002 0.00000 -0.03858 -0.03862 -2.06120 D71 0.00674 0.00000 0.00000 -0.03822 -0.03822 -0.03148 D72 1.14928 -0.00001 0.00000 0.01209 0.01173 1.16101 D73 -0.57808 0.00001 0.00000 0.02802 0.02796 -0.55013 D74 2.95381 0.00000 0.00000 0.01524 0.01509 2.96890 D75 -1.01464 0.00000 0.00000 0.01431 0.01411 -1.00053 D76 -2.74200 0.00002 0.00000 0.03024 0.03034 -2.71167 D77 0.78990 0.00001 0.00000 0.01746 0.01746 0.80736 D78 -3.02778 0.00000 0.00000 0.01426 0.01403 -3.01375 D79 1.52804 0.00002 0.00000 0.03019 0.03026 1.55830 D80 -1.22325 0.00001 0.00000 0.01741 0.01739 -1.20586 D81 -1.19664 0.00003 0.00000 0.00535 0.00568 -1.19097 D82 1.77614 0.00001 0.00000 0.00108 0.00130 1.77744 D83 0.59985 0.00002 0.00000 -0.00163 -0.00164 0.59821 D84 -2.71055 0.00000 0.00000 -0.00590 -0.00602 -2.71657 D85 -2.95026 0.00003 0.00000 0.01079 0.01090 -2.93936 D86 0.02252 0.00001 0.00000 0.00652 0.00652 0.02904 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.147942 0.001800 NO RMS Displacement 0.036411 0.001200 NO Predicted change in Energy=-3.457681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646413 -1.114284 -0.220068 2 8 0 -2.288514 0.045669 0.258095 3 6 0 -1.622094 1.164535 -0.283235 4 6 0 -0.495330 0.692468 -1.132081 5 6 0 -0.511499 -0.713762 -1.096548 6 1 0 -0.113516 1.306886 -1.950774 7 1 0 -0.177945 -1.381593 -1.894851 8 8 0 -2.067228 2.257484 0.027960 9 8 0 -2.114743 -2.179117 0.149293 10 6 0 2.096927 -0.691182 -0.697291 11 6 0 1.172610 -1.361129 0.094542 12 6 0 0.776841 -0.787114 1.411486 13 6 0 0.745564 0.734805 1.425093 14 6 0 1.154629 1.350847 0.132503 15 6 0 2.096044 0.706110 -0.675520 16 1 0 2.702674 -1.234048 -1.437438 17 1 0 1.022879 -2.447626 -0.017426 18 1 0 -0.220585 -1.196046 1.729820 19 1 0 -0.278136 1.095027 1.718984 20 1 0 0.985409 2.436154 0.042736 21 1 0 2.702822 1.274225 -1.394960 22 1 0 1.524103 -1.148437 2.172723 23 1 0 1.453010 1.112562 2.215637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409406 0.000000 3 C 2.279824 1.410324 0.000000 4 C 2.328328 2.359331 1.487610 0.000000 5 C 1.488847 2.359995 2.328712 1.406772 0.000000 6 H 3.347713 3.346698 2.253166 1.092498 2.229599 7 H 2.243380 3.335679 3.341502 2.232550 1.092952 8 O 3.406967 2.234738 1.220461 2.503165 3.537388 9 O 1.220503 2.234213 3.407314 3.537007 2.503952 10 C 3.797282 4.548384 4.176870 2.970408 2.638901 11 C 2.847245 3.739680 3.785771 2.916142 2.161944 12 C 2.939587 3.379384 3.526457 3.205825 2.820538 13 C 3.441982 3.323014 2.951077 2.842666 3.168158 14 C 3.747935 3.684358 2.813848 2.180596 2.923895 15 C 4.186557 4.531244 3.766775 2.631322 2.998764 16 H 4.517842 5.424432 5.078287 3.745923 3.273807 17 H 2.990649 4.154245 4.484890 3.661639 2.554428 18 H 2.416968 2.825626 3.404256 3.439832 2.881941 19 H 3.242401 2.697586 2.412455 2.887524 3.354608 20 H 4.427320 4.059479 2.919305 2.571619 3.668879 21 H 5.099137 5.399572 4.466863 3.261246 3.791174 22 H 3.972252 4.430320 4.613039 4.288213 3.875661 23 H 4.527464 4.355369 3.962743 3.896116 4.262080 6 7 8 9 10 6 H 0.000000 7 H 2.689832 0.000000 8 O 2.938710 4.528739 0.000000 9 O 4.535130 2.926731 4.438514 0.000000 10 C 3.232577 2.661928 5.153717 4.546297 0.000000 11 C 3.599409 2.404601 4.857504 3.388037 1.389313 12 C 4.059848 3.492405 4.390040 3.448487 2.489733 13 C 3.530124 4.044013 3.490319 4.277846 2.892082 14 C 2.439297 3.654059 3.348624 4.811416 2.397158 15 C 2.620947 3.319081 4.498275 5.170646 1.397462 16 H 3.827634 2.920439 6.090169 5.159301 1.099751 17 H 4.373281 2.470452 5.629287 3.153501 2.168153 18 H 4.452292 3.629668 4.270046 2.655623 3.393613 19 H 3.679553 4.382179 2.722448 4.069039 3.830124 20 H 2.541056 4.436533 3.057897 5.560847 3.400492 21 H 2.870846 3.949947 5.073941 6.125294 2.171791 22 H 5.070862 4.415483 5.394253 4.289263 2.962126 23 H 4.455418 5.077100 4.299867 5.275775 3.486154 11 12 13 14 15 11 C 0.000000 12 C 1.490123 0.000000 13 C 2.519062 1.522301 0.000000 14 C 2.712301 2.519802 1.489172 0.000000 15 C 2.391486 2.885414 2.497438 1.398159 0.000000 16 H 2.168920 3.467702 3.987575 3.397475 2.170883 17 H 1.102466 2.204455 3.505086 3.803713 3.395706 18 H 2.154617 1.124019 2.180478 3.305949 3.843257 19 H 3.282708 2.179446 1.124318 2.152947 3.394354 20 H 3.802248 3.508053 2.205227 1.102082 2.177718 21 H 3.391940 3.979279 3.474843 2.176216 1.099331 22 H 2.118400 1.126249 2.170639 3.247373 3.446585 23 H 3.270599 2.170860 1.126118 2.117843 2.989563 16 17 18 19 20 16 H 0.000000 17 H 2.512154 0.000000 18 H 4.310268 2.483046 0.000000 19 H 4.926745 4.154292 2.291821 0.000000 20 H 4.313965 4.884294 4.182529 2.490979 0.000000 21 H 2.508632 4.309522 4.940931 4.314495 2.523204 22 H 3.798635 2.595355 1.800657 2.913258 4.204323 23 H 4.518097 4.224514 2.892510 1.801066 2.586899 21 22 23 21 H 0.000000 22 H 4.470686 0.000000 23 H 3.824209 2.262524 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 1.412053 1.147189 -0.241653 2 8 0 2.081511 0.016851 0.268821 3 6 0 1.439072 -1.132469 -0.236501 4 6 0 0.299609 -0.711563 -1.095247 5 6 0 0.284088 0.695108 -1.101876 6 1 0 -0.070459 -1.358704 -1.893876 7 1 0 -0.066657 1.331011 -1.918668 8 8 0 1.909643 -2.205293 0.105748 9 8 0 1.857205 2.232896 0.094070 10 6 0 -2.322059 0.625808 -0.693226 11 6 0 -1.410958 1.339845 0.075042 12 6 0 -0.998716 0.814651 1.407219 13 6 0 -0.933012 -0.705085 1.466267 14 6 0 -1.331584 -1.368680 0.194097 15 6 0 -2.289537 -0.769828 -0.629645 16 1 0 -2.941944 1.132452 -1.447220 17 1 0 -1.286129 2.425588 -0.069906 18 1 0 -0.009921 1.255297 1.709766 19 1 0 0.099367 -1.033193 1.767314 20 1 0 -1.138124 -2.452107 0.136278 21 1 0 -2.885285 -1.372785 -1.329684 22 1 0 -1.751869 1.181738 2.159845 23 1 0 -1.629576 -1.074784 2.270172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205488 0.8811020 0.6753139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5962033523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502689846184E-01 A.U. after 19 cycles Convg = 0.4584D-08 -V/T = 0.9997 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 -0.000166075 0.000061993 0.000490254 2 8 0.000059581 0.000301272 0.000116121 3 6 -0.000095884 -0.000062487 0.000041165 4 6 0.000010204 0.002378500 0.000186402 5 6 -0.000790850 -0.002994199 -0.001768654 6 1 -0.000314182 0.000499743 0.000407905 7 1 0.000339607 0.000131366 -0.000301766 8 8 -0.000103501 -0.000043346 -0.000085613 9 8 -0.000071713 0.000103152 -0.000118261 10 6 0.003620693 0.002653137 -0.002692002 11 6 -0.002586201 -0.003013763 0.004253415 12 6 -0.000110132 0.000235013 0.000320623 13 6 -0.000246546 -0.000174958 -0.000014392 14 6 0.003899820 -0.002785305 -0.003130320 15 6 -0.003614204 0.002654847 0.002524340 16 1 0.000080149 0.000110117 -0.000069260 17 1 -0.000157301 -0.000075639 -0.000109988 18 1 0.000077387 0.000096797 0.000055376 19 1 0.000125734 0.000023830 0.000166742 20 1 0.000231894 -0.000153906 -0.000312762 21 1 -0.000124663 0.000073597 0.000080284 22 1 -0.000045391 0.000040922 -0.000045161 23 1 -0.000018426 -0.000060681 0.000005553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253415 RMS 0.001427996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004716752 RMS 0.000624231 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 21 22 23 24 25 26 Eigenvalues --- -0.06722 0.00067 0.00388 0.00701 0.01035 Eigenvalues --- 0.01097 0.01249 0.01577 0.01834 0.02267 Eigenvalues --- 0.02335 0.02395 0.02822 0.02974 0.03098 Eigenvalues --- 0.03240 0.03539 0.03646 0.03768 0.03977 Eigenvalues --- 0.04105 0.04180 0.04239 0.04645 0.04863 Eigenvalues --- 0.05996 0.07470 0.08681 0.08715 0.09860 Eigenvalues --- 0.09976 0.10092 0.10324 0.11036 0.13615 Eigenvalues --- 0.14213 0.15438 0.16932 0.17803 0.23719 Eigenvalues --- 0.29775 0.29884 0.30557 0.31606 0.32920 Eigenvalues --- 0.33263 0.33324 0.35229 0.36387 0.37153 Eigenvalues --- 0.38225 0.39990 0.40412 0.40708 0.41205 Eigenvalues --- 0.43542 0.45047 0.48754 0.60033 0.64615 Eigenvalues --- 0.84866 1.18820 1.196451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D18 1 0.59913 0.58185 -0.13156 -0.11968 0.11845 D12 R7 D48 D83 D73 1 0.11825 -0.11740 0.11644 -0.10979 0.10783 RFO step: Lambda0=3.751098330D-06 Lambda=-2.99826367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01919132 RMS(Int)= 0.00014839 Iteration 2 RMS(Cart)= 0.00019732 RMS(Int)= 0.00005788 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66339 0.00031 0.00000 0.00038 0.00037 2.66376 R2 2.81351 0.00030 0.00000 -0.00076 -0.00075 2.81276 R3 2.30642 -0.00010 0.00000 0.00008 0.00008 2.30650 R4 2.66513 0.00003 0.00000 -0.00156 -0.00157 2.66356 R5 2.81118 0.00006 0.00000 0.00051 0.00051 2.81169 R6 2.30634 -0.00002 0.00000 0.00023 0.00023 2.30656 R7 2.65841 0.00226 0.00000 0.00787 0.00784 2.66626 R8 2.06452 -0.00013 0.00000 -0.00005 -0.00005 2.06447 R9 4.12073 0.00025 0.00000 -0.01871 -0.01872 4.10201 R10 2.06538 0.00024 0.00000 -0.00061 -0.00061 2.06477 R11 4.08548 0.00100 0.00000 0.01418 0.01417 4.09966 R12 2.62542 0.00472 0.00000 0.01327 0.01327 2.63869 R13 2.64082 0.00021 0.00000 -0.00177 -0.00174 2.63908 R14 2.07823 0.00004 0.00000 -0.00069 -0.00069 2.07754 R15 2.81593 -0.00013 0.00000 -0.00100 -0.00100 2.81492 R16 2.08336 0.00011 0.00000 -0.00065 -0.00065 2.08271 R17 2.87673 -0.00018 0.00000 -0.00049 -0.00048 2.87625 R18 2.12409 -0.00009 0.00000 -0.00012 -0.00012 2.12397 R19 2.12830 -0.00007 0.00000 -0.00007 -0.00007 2.12823 R20 2.81413 0.00072 0.00000 0.00143 0.00143 2.81556 R21 2.12465 -0.00006 0.00000 -0.00035 -0.00035 2.12430 R22 2.12805 -0.00003 0.00000 0.00000 0.00000 2.12805 R23 2.64214 -0.00443 0.00000 -0.01014 -0.01012 2.63202 R24 2.08263 -0.00016 0.00000 0.00049 0.00049 2.08312 R25 2.07743 -0.00008 0.00000 0.00052 0.00052 2.07796 A1 1.90245 -0.00004 0.00000 0.00146 0.00147 1.90391 A2 2.02701 -0.00002 0.00000 -0.00108 -0.00108 2.02592 A3 2.35373 0.00006 0.00000 -0.00037 -0.00038 2.35335 A4 1.88328 0.00041 0.00000 0.00039 0.00038 1.88367 A5 1.90199 0.00016 0.00000 0.00117 0.00117 1.90316 A6 2.02666 -0.00013 0.00000 -0.00023 -0.00023 2.02643 A7 2.35453 -0.00003 0.00000 -0.00094 -0.00094 2.35359 A8 1.86930 -0.00028 0.00000 -0.00132 -0.00130 1.86800 A9 2.11046 -0.00017 0.00000 -0.00829 -0.00832 2.10214 A10 1.71772 0.00061 0.00000 0.01478 0.01488 1.73260 A11 2.19583 0.00044 0.00000 0.00391 0.00388 2.19971 A12 1.87115 -0.00013 0.00000 0.00173 0.00146 1.87261 A13 1.57114 -0.00038 0.00000 -0.00412 -0.00397 1.56716 A14 1.86768 -0.00025 0.00000 -0.00171 -0.00173 1.86595 A15 2.09237 0.00033 0.00000 0.00940 0.00940 2.10178 A16 1.76085 -0.00006 0.00000 -0.01849 -0.01839 1.74246 A17 2.20042 -0.00006 0.00000 -0.00223 -0.00225 2.19817 A18 1.87998 -0.00039 0.00000 -0.00250 -0.00282 1.87716 A19 1.55250 0.00043 0.00000 0.00922 0.00939 1.56189 A20 2.06333 -0.00084 0.00000 -0.00265 -0.00269 2.06064 A21 2.10831 0.00056 0.00000 -0.00038 -0.00036 2.10795 A22 2.09948 0.00026 0.00000 0.00228 0.00229 2.10177 A23 1.63069 -0.00062 0.00000 -0.00950 -0.00957 1.62112 A24 1.73622 0.00063 0.00000 0.00676 0.00672 1.74293 A25 1.70454 -0.00013 0.00000 -0.00322 -0.00316 1.70138 A26 2.08823 -0.00068 0.00000 -0.00188 -0.00186 2.08637 A27 2.10331 0.00055 0.00000 -0.00039 -0.00042 2.10289 A28 2.01897 0.00018 0.00000 0.00473 0.00472 2.02369 A29 1.98065 -0.00047 0.00000 -0.00006 -0.00010 1.98055 A30 1.92392 0.00014 0.00000 0.00075 0.00077 1.92469 A31 1.87292 0.00023 0.00000 -0.00078 -0.00077 1.87215 A32 1.92086 0.00025 0.00000 -0.00020 -0.00022 1.92064 A33 1.90533 -0.00004 0.00000 -0.00034 -0.00029 1.90504 A34 1.85524 -0.00008 0.00000 0.00064 0.00063 1.85588 A35 1.98250 0.00063 0.00000 -0.00080 -0.00082 1.98168 A36 1.91915 -0.00026 0.00000 0.00072 0.00069 1.91984 A37 1.90576 -0.00016 0.00000 -0.00015 -0.00010 1.90566 A38 1.92246 -0.00002 0.00000 0.00134 0.00135 1.92381 A39 1.87339 -0.00028 0.00000 0.00064 0.00065 1.87404 A40 1.85565 0.00005 0.00000 -0.00186 -0.00187 1.85378 A41 1.74226 -0.00005 0.00000 0.00005 -0.00005 1.74220 A42 1.60590 0.00050 0.00000 0.00994 0.00991 1.61581 A43 1.70511 -0.00031 0.00000 -0.00288 -0.00277 1.70234 A44 2.08958 0.00050 0.00000 0.00198 0.00198 2.09156 A45 2.02184 -0.00004 0.00000 -0.00055 -0.00056 2.02128 A46 2.10648 -0.00053 0.00000 -0.00428 -0.00427 2.10220 A47 2.06066 0.00090 0.00000 0.00155 0.00153 2.06219 A48 2.10154 -0.00026 0.00000 -0.00063 -0.00063 2.10091 A49 2.10778 -0.00058 0.00000 -0.00038 -0.00037 2.10741 D1 0.00908 -0.00006 0.00000 0.00038 0.00032 0.00940 D2 -3.12974 -0.00005 0.00000 -0.00107 -0.00115 -3.13089 D3 -0.00303 0.00011 0.00000 0.00035 0.00038 -0.00265 D4 -2.66252 0.00013 0.00000 -0.00837 -0.00842 -2.67093 D5 1.96069 -0.00043 0.00000 -0.01056 -0.01069 1.95000 D6 3.13505 0.00009 0.00000 0.00218 0.00224 3.13729 D7 0.47557 0.00010 0.00000 -0.00654 -0.00656 0.46901 D8 -1.18441 -0.00045 0.00000 -0.00873 -0.00883 -1.19324 D9 -0.01153 -0.00001 0.00000 -0.00093 -0.00087 -0.01240 D10 3.13102 0.00001 0.00000 -0.00140 -0.00131 3.12972 D11 0.00966 0.00007 0.00000 0.00114 0.00110 0.01076 D12 2.69548 0.00017 0.00000 -0.00861 -0.00855 2.68693 D13 -1.92775 0.00006 0.00000 -0.00607 -0.00591 -1.93366 D14 -3.13315 0.00005 0.00000 0.00174 0.00166 -3.13150 D15 -0.44733 0.00014 0.00000 -0.00802 -0.00799 -0.45532 D16 1.21262 0.00003 0.00000 -0.00548 -0.00536 1.20727 D17 -0.00392 -0.00011 0.00000 -0.00088 -0.00087 -0.00479 D18 2.61710 0.00001 0.00000 0.01270 0.01272 2.62983 D19 -1.88477 0.00024 0.00000 0.02185 0.02180 -1.86297 D20 -2.66117 0.00001 0.00000 0.01369 0.01369 -2.64748 D21 -0.04014 0.00012 0.00000 0.02727 0.02728 -0.01286 D22 1.74117 0.00036 0.00000 0.03642 0.03636 1.77753 D23 1.82539 0.00042 0.00000 0.01585 0.01589 1.84128 D24 -1.83677 0.00053 0.00000 0.02943 0.02948 -1.80729 D25 -0.05546 0.00076 0.00000 0.03857 0.03856 -0.01690 D26 0.91153 -0.00026 0.00000 -0.02866 -0.02865 0.88288 D27 3.01704 0.00036 0.00000 -0.02441 -0.02440 2.99264 D28 -1.14834 -0.00013 0.00000 -0.02733 -0.02731 -1.17566 D29 -1.02439 -0.00015 0.00000 -0.03345 -0.03350 -1.05789 D30 1.08113 0.00047 0.00000 -0.02920 -0.02925 1.05188 D31 -3.08426 -0.00002 0.00000 -0.03212 -0.03216 -3.11642 D32 3.02859 -0.00044 0.00000 -0.03645 -0.03646 2.99213 D33 -1.14909 0.00018 0.00000 -0.03220 -0.03220 -1.18129 D34 0.96871 -0.00031 0.00000 -0.03512 -0.03512 0.93360 D35 -2.94362 0.00077 0.00000 -0.02100 -0.02101 -2.96464 D36 -0.83483 0.00004 0.00000 -0.02397 -0.02403 -0.85886 D37 1.22043 0.00035 0.00000 -0.01826 -0.01832 1.20212 D38 -0.98931 0.00033 0.00000 -0.03153 -0.03145 -1.02075 D39 1.11948 -0.00040 0.00000 -0.03450 -0.03446 1.08502 D40 -3.10844 -0.00009 0.00000 -0.02879 -0.02875 -3.13719 D41 1.24060 0.00035 0.00000 -0.03088 -0.03084 1.20976 D42 -2.93380 -0.00038 0.00000 -0.03385 -0.03385 -2.96764 D43 -0.87853 -0.00007 0.00000 -0.02814 -0.02814 -0.90667 D44 1.19890 0.00018 0.00000 -0.00404 -0.00412 1.19478 D45 -0.59775 -0.00006 0.00000 -0.00589 -0.00590 -0.60365 D46 2.96127 -0.00025 0.00000 -0.01371 -0.01373 2.94753 D47 -1.77686 0.00026 0.00000 0.00078 0.00073 -1.77613 D48 2.70967 0.00002 0.00000 -0.00107 -0.00105 2.70862 D49 -0.01449 -0.00017 0.00000 -0.00889 -0.00888 -0.02338 D50 -0.01127 0.00020 0.00000 0.00986 0.00986 -0.00141 D51 -2.98032 -0.00005 0.00000 0.00640 0.00644 -2.97388 D52 2.96536 0.00016 0.00000 0.00480 0.00477 2.97013 D53 -0.00369 -0.00010 0.00000 0.00135 0.00135 -0.00234 D54 -1.14210 0.00004 0.00000 0.00110 0.00123 -1.14086 D55 1.02145 0.00012 0.00000 0.00138 0.00146 1.02291 D56 3.03469 0.00023 0.00000 0.00210 0.00218 3.03687 D57 0.59431 -0.00049 0.00000 -0.00652 -0.00650 0.58780 D58 2.75786 -0.00041 0.00000 -0.00624 -0.00628 2.75158 D59 -1.51210 -0.00030 0.00000 -0.00552 -0.00555 -1.51765 D60 -2.94526 -0.00020 0.00000 -0.00016 -0.00012 -2.94537 D61 -0.78171 -0.00012 0.00000 0.00012 0.00011 -0.78160 D62 1.23153 -0.00002 0.00000 0.00083 0.00083 1.23236 D63 -0.02937 -0.00015 0.00000 0.01138 0.01138 -0.01799 D64 2.13396 0.00008 0.00000 0.01311 0.01308 2.14704 D65 -2.11950 -0.00010 0.00000 0.01119 0.01116 -2.10834 D66 -2.19458 -0.00017 0.00000 0.01059 0.01062 -2.18397 D67 -0.03125 0.00006 0.00000 0.01232 0.01232 -0.01893 D68 1.99847 -0.00012 0.00000 0.01039 0.01040 2.00887 D69 2.05865 -0.00020 0.00000 0.01012 0.01015 2.06880 D70 -2.06120 0.00004 0.00000 0.01185 0.01185 -2.04936 D71 -0.03148 -0.00014 0.00000 0.00993 0.00993 -0.02155 D72 1.16101 0.00032 0.00000 0.00154 0.00142 1.16244 D73 -0.55013 -0.00037 0.00000 -0.01072 -0.01076 -0.56088 D74 2.96890 -0.00007 0.00000 -0.00190 -0.00196 2.96694 D75 -1.00053 0.00022 0.00000 0.00015 0.00008 -1.00044 D76 -2.71167 -0.00047 0.00000 -0.01212 -0.01210 -2.72376 D77 0.80736 -0.00017 0.00000 -0.00330 -0.00330 0.80406 D78 -3.01375 0.00033 0.00000 0.00131 0.00124 -3.01251 D79 1.55830 -0.00036 0.00000 -0.01096 -0.01094 1.54736 D80 -1.20586 -0.00007 0.00000 -0.00214 -0.00214 -1.20800 D81 -1.19097 -0.00049 0.00000 -0.00774 -0.00765 -1.19861 D82 1.77744 -0.00020 0.00000 -0.00430 -0.00424 1.77321 D83 0.59821 -0.00017 0.00000 -0.00147 -0.00147 0.59674 D84 -2.71657 0.00012 0.00000 0.00198 0.00194 -2.71463 D85 -2.93936 -0.00036 0.00000 -0.00982 -0.00979 -2.94915 D86 0.02904 -0.00007 0.00000 -0.00638 -0.00638 0.02267 Item Value Threshold Converged? Maximum Force 0.004717 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.074886 0.001800 NO RMS Displacement 0.019192 0.001200 NO Predicted change in Energy=-1.519779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638570 -1.128142 -0.241262 2 8 0 -2.286533 0.019567 0.258627 3 6 0 -1.628107 1.151360 -0.263093 4 6 0 -0.498612 0.703093 -1.121631 5 6 0 -0.506949 -0.707771 -1.112013 6 1 0 -0.133492 1.338098 -1.932155 7 1 0 -0.159371 -1.356749 -1.919386 8 8 0 -2.080356 2.235766 0.067588 9 8 0 -2.100404 -2.201466 0.111467 10 6 0 2.097463 -0.700738 -0.690086 11 6 0 1.162828 -1.363646 0.107890 12 6 0 0.767711 -0.776013 1.418407 13 6 0 0.753766 0.745966 1.420967 14 6 0 1.161378 1.347021 0.120013 15 6 0 2.095677 0.695777 -0.681777 16 1 0 2.703134 -1.252316 -1.423282 17 1 0 1.003297 -2.448623 -0.001861 18 1 0 -0.235563 -1.170988 1.735764 19 1 0 -0.262850 1.120619 1.720631 20 1 0 1.002079 2.433411 0.022348 21 1 0 2.702065 1.256879 -1.407447 22 1 0 1.508279 -1.139996 2.184848 23 1 0 1.470642 1.121324 2.204125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409603 0.000000 3 C 2.279630 1.409493 0.000000 4 C 2.329801 2.359869 1.487881 0.000000 5 C 1.488450 2.361057 2.331100 1.410922 0.000000 6 H 3.347644 3.342699 2.248225 1.092471 2.235550 7 H 2.248642 3.341079 3.345311 2.234826 1.092628 8 O 3.406823 2.233953 1.220580 2.503046 3.539983 9 O 1.220547 2.233672 3.406583 3.538748 2.503423 10 C 3.787090 4.542941 4.182399 2.982713 2.638377 11 C 2.832878 3.719421 3.775209 2.922930 2.169444 12 C 2.944262 3.362505 3.504590 3.200488 2.834156 13 C 3.463893 3.334983 2.945118 2.834624 3.180997 14 C 3.754551 3.697220 2.822460 2.170689 2.919482 15 C 4.179155 4.532702 3.774841 2.631324 2.988096 16 H 4.501442 5.416944 5.087568 3.763748 3.270788 17 H 2.963181 4.121019 4.466812 3.666461 2.558094 18 H 2.424643 2.793892 3.365696 3.427256 2.897939 19 H 3.286115 2.728564 2.408326 2.882423 3.380305 20 H 4.441528 4.086249 2.939899 2.560226 3.664828 21 H 5.088164 5.403041 4.480075 3.260783 3.774242 22 H 3.973512 4.410839 4.591257 4.284552 3.888091 23 H 4.550517 4.372092 3.961100 3.887612 4.272379 6 7 8 9 10 6 H 0.000000 7 H 2.695001 0.000000 8 O 2.931733 4.532595 0.000000 9 O 4.535819 2.933517 4.437495 0.000000 10 C 3.267529 2.652325 5.162489 4.529543 0.000000 11 C 3.625141 2.420352 4.845166 3.369071 1.396336 12 C 4.062991 3.512492 4.359703 3.459204 2.493923 13 C 3.518703 4.051319 3.476117 4.306790 2.890504 14 C 2.426553 3.635093 3.361763 4.819861 2.392871 15 C 2.635378 3.290863 4.513576 5.160461 1.396540 16 H 3.875003 2.907054 6.105013 5.131308 1.099388 17 H 4.399725 2.494171 5.608676 3.115589 2.173926 18 H 4.445173 3.660661 4.218062 2.679153 3.398366 19 H 3.661540 4.404292 2.698042 4.123381 3.834054 20 H 2.511834 4.414137 3.089096 5.578121 3.395632 21 H 2.884839 3.909085 5.099558 6.109907 2.170809 22 H 5.077998 4.435400 5.362542 4.295139 2.967377 23 H 4.441739 5.079481 4.291428 5.307779 3.476962 11 12 13 14 15 11 C 0.000000 12 C 1.489593 0.000000 13 C 2.518326 1.522045 0.000000 14 C 2.710695 2.519539 1.489931 0.000000 15 C 2.394787 2.887981 2.494950 1.392804 0.000000 16 H 2.174724 3.471012 3.985338 3.393424 2.171151 17 H 1.102120 2.206873 3.506010 3.800889 3.397474 18 H 2.154667 1.123957 2.180042 3.301888 3.842395 19 H 3.287106 2.179589 1.124132 2.154451 3.393332 20 H 3.801421 3.507750 2.205734 1.102342 2.170512 21 H 3.395975 3.982440 3.472294 2.171400 1.099608 22 H 2.117336 1.126213 2.170174 3.251021 3.454365 23 H 3.265583 2.170565 1.126117 2.118987 2.983319 16 17 18 19 20 16 H 0.000000 17 H 2.518141 0.000000 18 H 4.315336 2.487261 0.000000 19 H 4.930727 4.160480 2.291820 0.000000 20 H 4.309062 4.882094 4.178426 2.491512 0.000000 21 H 2.509245 4.311870 4.940038 4.312094 2.513662 22 H 3.802485 2.597923 1.801005 2.909084 4.207360 23 H 4.506804 4.222476 2.895719 1.799655 2.588682 21 22 23 21 H 0.000000 22 H 4.480481 0.000000 23 H 3.818145 2.261715 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 1.414436 1.146211 -0.242474 2 8 0 2.079459 0.013666 0.269449 3 6 0 1.435183 -1.133317 -0.236526 4 6 0 0.297280 -0.711064 -1.097148 5 6 0 0.286290 0.699795 -1.104727 6 1 0 -0.061331 -1.360855 -1.898810 7 1 0 -0.072386 1.334049 -1.918920 8 8 0 1.903176 -2.207315 0.106004 9 8 0 1.862476 2.229982 0.095811 10 6 0 -2.316606 0.662279 -0.675125 11 6 0 -1.388954 1.347609 0.111983 12 6 0 -0.982197 0.781484 1.428395 13 6 0 -0.947370 -0.740017 1.449439 14 6 0 -1.350287 -1.362435 0.157096 15 6 0 -2.295642 -0.733874 -0.649824 16 1 0 -2.931809 1.196525 -1.413204 17 1 0 -1.244625 2.433246 -0.011432 18 1 0 0.016436 1.193995 1.737982 19 1 0 0.075113 -1.097038 1.750664 20 1 0 -1.176371 -2.447654 0.072196 21 1 0 -2.896276 -1.312040 -1.366832 22 1 0 -1.725570 1.144631 2.192512 23 1 0 -1.656865 -1.115558 2.239202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199765 0.8814167 0.6757920 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5931789878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503990027649E-01 A.U. after 14 cycles Convg = 0.4402D-08 -V/T = 0.9997 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 0.000020269 -0.000100144 -0.000181950 2 8 0.000076006 -0.000088989 0.000137386 3 6 0.000070849 0.000007261 0.000051840 4 6 0.000142877 -0.000568968 0.000178720 5 6 0.000060924 0.000720723 0.000204214 6 1 -0.000085733 -0.000069657 -0.000092971 7 1 -0.000003266 0.000012615 0.000049060 8 8 -0.000075593 -0.000024445 -0.000118881 9 8 -0.000064153 -0.000040381 -0.000063128 10 6 -0.001357935 -0.001056508 0.000823830 11 6 0.001109417 0.001046266 -0.001233358 12 6 0.000024607 0.000026888 -0.000061327 13 6 -0.000014512 0.000108694 0.000078044 14 6 -0.001315213 0.000968597 0.000995237 15 6 0.001287663 -0.000925204 -0.000902644 16 1 -0.000001303 -0.000038881 0.000074225 17 1 0.000079515 0.000018717 0.000050692 18 1 -0.000016802 0.000017604 -0.000056020 19 1 0.000032656 0.000029757 0.000029941 20 1 -0.000060842 0.000060279 0.000047011 21 1 0.000065557 -0.000022901 0.000001614 22 1 -0.000065353 -0.000024635 0.000055659 23 1 0.000090364 -0.000056688 -0.000067195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357935 RMS 0.000476028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001661447 RMS 0.000211346 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 21 22 23 24 25 26 27 Eigenvalues --- -0.06749 -0.00183 0.00230 0.00753 0.01026 Eigenvalues --- 0.01059 0.01254 0.01552 0.01811 0.02272 Eigenvalues --- 0.02368 0.02409 0.02827 0.02974 0.03100 Eigenvalues --- 0.03230 0.03564 0.03661 0.03772 0.03973 Eigenvalues --- 0.04135 0.04156 0.04253 0.04644 0.04887 Eigenvalues --- 0.06005 0.07479 0.08678 0.08716 0.09853 Eigenvalues --- 0.09980 0.10120 0.10316 0.11098 0.13606 Eigenvalues --- 0.14229 0.15435 0.16928 0.17833 0.23794 Eigenvalues --- 0.29775 0.29902 0.30877 0.31651 0.33027 Eigenvalues --- 0.33303 0.34012 0.35421 0.36413 0.37154 Eigenvalues --- 0.38436 0.40389 0.40421 0.40709 0.41215 Eigenvalues --- 0.43608 0.45049 0.48775 0.60077 0.64596 Eigenvalues --- 0.84890 1.18821 1.196451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D84 D18 1 0.60121 0.58088 -0.13150 -0.11875 0.11768 R7 D12 D48 D83 D73 1 -0.11723 0.11594 0.11571 -0.10960 0.10859 RFO step: Lambda0=1.481557965D-07 Lambda=-1.88228162D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03571445 RMS(Int)= 0.00047288 Iteration 2 RMS(Cart)= 0.00066305 RMS(Int)= 0.00016879 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66376 -0.00007 0.00000 0.00182 0.00182 2.66558 R2 2.81276 -0.00006 0.00000 -0.00329 -0.00330 2.80946 R3 2.30650 0.00004 0.00000 -0.00004 -0.00004 2.30646 R4 2.66356 0.00003 0.00000 -0.00033 -0.00032 2.66323 R5 2.81169 -0.00001 0.00000 0.00306 0.00306 2.81475 R6 2.30656 -0.00003 0.00000 -0.00009 -0.00009 2.30647 R7 2.66626 -0.00052 0.00000 -0.00691 -0.00695 2.65930 R8 2.06447 0.00000 0.00000 0.00128 0.00128 2.06575 R9 4.10201 -0.00003 0.00000 -0.02423 -0.02426 4.07775 R10 2.06477 -0.00004 0.00000 -0.00055 -0.00055 2.06422 R11 4.09966 -0.00013 0.00000 0.03133 0.03133 4.13098 R12 2.63869 -0.00166 0.00000 -0.01775 -0.01771 2.62098 R13 2.63908 0.00000 0.00000 0.00064 0.00070 2.63978 R14 2.07754 -0.00003 0.00000 0.00080 0.00080 2.07834 R15 2.81492 0.00015 0.00000 0.00025 0.00025 2.81517 R16 2.08271 -0.00003 0.00000 0.00026 0.00026 2.08296 R17 2.87625 0.00002 0.00000 0.00049 0.00047 2.87672 R18 2.12397 -0.00001 0.00000 -0.00008 -0.00008 2.12389 R19 2.12823 0.00000 0.00000 0.00040 0.00040 2.12864 R20 2.81556 -0.00019 0.00000 -0.00111 -0.00113 2.81443 R21 2.12430 -0.00001 0.00000 -0.00016 -0.00016 2.12414 R22 2.12805 -0.00001 0.00000 -0.00026 -0.00026 2.12780 R23 2.63202 0.00158 0.00000 0.01647 0.01649 2.64851 R24 2.08312 0.00006 0.00000 -0.00035 -0.00035 2.08277 R25 2.07796 0.00002 0.00000 -0.00058 -0.00058 2.07738 A1 1.90391 0.00001 0.00000 -0.00208 -0.00211 1.90180 A2 2.02592 0.00001 0.00000 0.00022 0.00023 2.02616 A3 2.35335 -0.00001 0.00000 0.00187 0.00188 2.35523 A4 1.88367 -0.00010 0.00000 -0.00029 -0.00029 1.88337 A5 1.90316 -0.00003 0.00000 -0.00048 -0.00049 1.90267 A6 2.02643 0.00002 0.00000 0.00067 0.00067 2.02710 A7 2.35359 0.00001 0.00000 -0.00018 -0.00018 2.35341 A8 1.86800 0.00006 0.00000 -0.00161 -0.00164 1.86636 A9 2.10214 0.00003 0.00000 -0.00992 -0.01005 2.09209 A10 1.73260 -0.00009 0.00000 0.02247 0.02278 1.75538 A11 2.19971 -0.00012 0.00000 0.00020 0.00013 2.19984 A12 1.87261 0.00007 0.00000 0.00655 0.00578 1.87839 A13 1.56716 0.00009 0.00000 -0.00498 -0.00461 1.56255 A14 1.86595 0.00007 0.00000 0.00451 0.00453 1.87048 A15 2.10178 -0.00011 0.00000 0.00816 0.00801 2.10979 A16 1.74246 0.00005 0.00000 -0.02103 -0.02071 1.72176 A17 2.19817 0.00003 0.00000 -0.00164 -0.00172 2.19644 A18 1.87716 0.00005 0.00000 -0.00381 -0.00452 1.87265 A19 1.56189 -0.00009 0.00000 0.00189 0.00222 1.56412 A20 2.06064 0.00031 0.00000 0.00086 0.00079 2.06143 A21 2.10795 -0.00021 0.00000 0.00075 0.00078 2.10873 A22 2.10177 -0.00009 0.00000 -0.00119 -0.00118 2.10059 A23 1.62112 0.00018 0.00000 -0.01265 -0.01281 1.60832 A24 1.74293 -0.00016 0.00000 0.00445 0.00424 1.74718 A25 1.70138 0.00002 0.00000 -0.00633 -0.00601 1.69538 A26 2.08637 0.00023 0.00000 0.00260 0.00267 2.08905 A27 2.10289 -0.00023 0.00000 0.00575 0.00567 2.10856 A28 2.02369 -0.00002 0.00000 -0.00238 -0.00246 2.02123 A29 1.98055 0.00016 0.00000 0.00384 0.00380 1.98436 A30 1.92469 -0.00001 0.00000 -0.00106 -0.00106 1.92363 A31 1.87215 -0.00008 0.00000 -0.00296 -0.00294 1.86921 A32 1.92064 -0.00009 0.00000 0.00107 0.00097 1.92161 A33 1.90504 0.00000 0.00000 -0.00252 -0.00240 1.90265 A34 1.85588 0.00002 0.00000 0.00135 0.00135 1.85722 A35 1.98168 -0.00019 0.00000 -0.00271 -0.00275 1.97893 A36 1.91984 0.00010 0.00000 -0.00014 -0.00025 1.91960 A37 1.90566 0.00001 0.00000 0.00039 0.00052 1.90619 A38 1.92381 0.00000 0.00000 0.00009 0.00011 1.92392 A39 1.87404 0.00009 0.00000 0.00269 0.00269 1.87673 A40 1.85378 -0.00001 0.00000 -0.00008 -0.00009 1.85370 A41 1.74220 0.00006 0.00000 -0.01050 -0.01061 1.73159 A42 1.61581 -0.00017 0.00000 0.01814 0.01789 1.63370 A43 1.70234 0.00009 0.00000 0.00560 0.00590 1.70824 A44 2.09156 -0.00019 0.00000 -0.00568 -0.00557 2.08599 A45 2.02128 0.00000 0.00000 0.00113 0.00107 2.02234 A46 2.10220 0.00020 0.00000 -0.00084 -0.00096 2.10125 A47 2.06219 -0.00033 0.00000 0.00039 0.00030 2.06248 A48 2.10091 0.00011 0.00000 0.00007 0.00009 2.10100 A49 2.10741 0.00021 0.00000 -0.00118 -0.00113 2.10628 D1 0.00940 0.00007 0.00000 0.00344 0.00324 0.01265 D2 -3.13089 0.00008 0.00000 0.00220 0.00193 -3.12896 D3 -0.00265 -0.00005 0.00000 -0.00875 -0.00865 -0.01130 D4 -2.67093 -0.00004 0.00000 -0.02852 -0.02863 -2.69957 D5 1.95000 0.00005 0.00000 -0.01987 -0.02037 1.92963 D6 3.13729 -0.00006 0.00000 -0.00719 -0.00699 3.13031 D7 0.46901 -0.00006 0.00000 -0.02695 -0.02697 0.44205 D8 -1.19324 0.00004 0.00000 -0.01830 -0.01871 -1.21195 D9 -0.01240 -0.00007 0.00000 0.00294 0.00311 -0.00929 D10 3.12972 -0.00012 0.00000 -0.00098 -0.00073 3.12899 D11 0.01076 0.00004 0.00000 -0.00846 -0.00855 0.00220 D12 2.68693 -0.00007 0.00000 -0.02949 -0.02935 2.65758 D13 -1.93366 -0.00001 0.00000 -0.02393 -0.02344 -1.95710 D14 -3.13150 0.00010 0.00000 -0.00349 -0.00369 -3.13519 D15 -0.45532 -0.00001 0.00000 -0.02452 -0.02450 -0.47982 D16 1.20727 0.00005 0.00000 -0.01896 -0.01858 1.18869 D17 -0.00479 0.00000 0.00000 0.01018 0.01018 0.00539 D18 2.62983 -0.00005 0.00000 0.03493 0.03499 2.66481 D19 -1.86297 -0.00011 0.00000 0.03354 0.03344 -1.82953 D20 -2.64748 0.00007 0.00000 0.03625 0.03620 -2.61128 D21 -0.01286 0.00002 0.00000 0.06100 0.06100 0.04814 D22 1.77753 -0.00004 0.00000 0.05961 0.05945 1.83698 D23 1.84128 -0.00005 0.00000 0.03742 0.03754 1.87882 D24 -1.80729 -0.00010 0.00000 0.06217 0.06234 -1.74494 D25 -0.01690 -0.00016 0.00000 0.06078 0.06079 0.04389 D26 0.88288 0.00003 0.00000 -0.04840 -0.04836 0.83452 D27 2.99264 -0.00019 0.00000 -0.05173 -0.05175 2.94090 D28 -1.17566 0.00000 0.00000 -0.04853 -0.04844 -1.22410 D29 -1.05789 -0.00001 0.00000 -0.05751 -0.05764 -1.11552 D30 1.05188 -0.00024 0.00000 -0.06083 -0.06102 0.99086 D31 -3.11642 -0.00005 0.00000 -0.05764 -0.05772 3.10904 D32 2.99213 0.00007 0.00000 -0.05734 -0.05733 2.93480 D33 -1.18129 -0.00016 0.00000 -0.06066 -0.06072 -1.24201 D34 0.93360 0.00003 0.00000 -0.05747 -0.05742 0.87618 D35 -2.96464 -0.00034 0.00000 -0.05246 -0.05244 -3.01708 D36 -0.85886 -0.00008 0.00000 -0.05201 -0.05199 -0.91085 D37 1.20212 -0.00014 0.00000 -0.05511 -0.05516 1.14696 D38 -1.02075 -0.00022 0.00000 -0.05728 -0.05713 -1.07788 D39 1.08502 0.00003 0.00000 -0.05682 -0.05668 1.02835 D40 -3.13719 -0.00002 0.00000 -0.05992 -0.05984 3.08616 D41 1.20976 -0.00022 0.00000 -0.05919 -0.05916 1.15060 D42 -2.96764 0.00004 0.00000 -0.05873 -0.05871 -3.02636 D43 -0.90667 -0.00002 0.00000 -0.06183 -0.06188 -0.96855 D44 1.19478 -0.00002 0.00000 0.00055 0.00017 1.19495 D45 -0.60365 0.00002 0.00000 0.00241 0.00236 -0.60129 D46 2.94753 0.00009 0.00000 -0.01364 -0.01383 2.93370 D47 -1.77613 -0.00008 0.00000 -0.00207 -0.00230 -1.77843 D48 2.70862 -0.00004 0.00000 -0.00022 -0.00011 2.70851 D49 -0.02338 0.00003 0.00000 -0.01626 -0.01630 -0.03968 D50 -0.00141 -0.00006 0.00000 -0.00284 -0.00285 -0.00425 D51 -2.97388 -0.00001 0.00000 0.00202 0.00217 -2.97171 D52 2.97013 -0.00001 0.00000 -0.00003 -0.00019 2.96994 D53 -0.00234 0.00004 0.00000 0.00483 0.00483 0.00248 D54 -1.14086 -0.00005 0.00000 0.01023 0.01059 -1.13028 D55 1.02291 -0.00006 0.00000 0.01365 0.01386 1.03677 D56 3.03687 -0.00009 0.00000 0.01305 0.01327 3.05014 D57 0.58780 0.00013 0.00000 -0.00133 -0.00127 0.58654 D58 2.75158 0.00012 0.00000 0.00209 0.00201 2.75358 D59 -1.51765 0.00009 0.00000 0.00149 0.00142 -1.51623 D60 -2.94537 0.00002 0.00000 0.01581 0.01593 -2.92944 D61 -0.78160 0.00001 0.00000 0.01922 0.01920 -0.76240 D62 1.23236 -0.00002 0.00000 0.01863 0.01862 1.25097 D63 -0.01799 0.00010 0.00000 0.00543 0.00542 -0.01257 D64 2.14704 0.00004 0.00000 0.00345 0.00337 2.15041 D65 -2.10834 0.00009 0.00000 0.00351 0.00343 -2.10491 D66 -2.18397 0.00007 0.00000 0.00319 0.00326 -2.18071 D67 -0.01893 0.00001 0.00000 0.00121 0.00121 -0.01773 D68 2.00887 0.00006 0.00000 0.00126 0.00127 2.01013 D69 2.06880 0.00010 0.00000 0.00241 0.00247 2.07127 D70 -2.04936 0.00004 0.00000 0.00043 0.00042 -2.04894 D71 -0.02155 0.00010 0.00000 0.00048 0.00048 -0.02107 D72 1.16244 -0.00011 0.00000 0.01134 0.01097 1.17340 D73 -0.56088 0.00010 0.00000 -0.00224 -0.00229 -0.56317 D74 2.96694 0.00002 0.00000 0.01246 0.01233 2.97928 D75 -1.00044 -0.00011 0.00000 0.01346 0.01322 -0.98722 D76 -2.72376 0.00011 0.00000 -0.00012 -0.00003 -2.72379 D77 0.80406 0.00003 0.00000 0.01457 0.01459 0.81865 D78 -3.01251 -0.00015 0.00000 0.01201 0.01177 -3.00074 D79 1.54736 0.00006 0.00000 -0.00157 -0.00148 1.54587 D80 -1.20800 -0.00001 0.00000 0.01313 0.01313 -1.19487 D81 -1.19861 0.00013 0.00000 0.00581 0.00620 -1.19241 D82 1.77321 0.00007 0.00000 0.00106 0.00129 1.77450 D83 0.59674 0.00006 0.00000 0.00341 0.00347 0.60021 D84 -2.71463 0.00000 0.00000 -0.00133 -0.00143 -2.71606 D85 -2.94915 0.00009 0.00000 -0.01160 -0.01143 -2.96058 D86 0.02267 0.00003 0.00000 -0.01635 -0.01634 0.00633 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.162730 0.001800 NO RMS Displacement 0.035704 0.001200 NO Predicted change in Energy=-1.857995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630479 -1.152652 -0.284118 2 8 0 -2.288137 -0.029406 0.259483 3 6 0 -1.638728 1.126417 -0.218564 4 6 0 -0.507379 0.718946 -1.097556 5 6 0 -0.501606 -0.687848 -1.132582 6 1 0 -0.173669 1.383643 -1.898675 7 1 0 -0.123046 -1.305847 -1.949874 8 8 0 -2.099368 2.194232 0.151947 9 8 0 -2.084681 -2.242429 0.025354 10 6 0 2.090872 -0.727709 -0.677274 11 6 0 1.154319 -1.362447 0.125004 12 6 0 0.760971 -0.751052 1.425293 13 6 0 0.761473 0.771173 1.410589 14 6 0 1.172464 1.349526 0.101120 15 6 0 2.106726 0.669039 -0.691587 16 1 0 2.692435 -1.297804 -1.400249 17 1 0 0.968205 -2.444511 0.027706 18 1 0 -0.246004 -1.133886 1.745642 19 1 0 -0.251566 1.158544 1.705852 20 1 0 1.035898 2.437719 -0.008115 21 1 0 2.718670 1.210547 -1.426947 22 1 0 1.498457 -1.110840 2.196980 23 1 0 1.481684 1.149076 2.189253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410566 0.000000 3 C 2.280026 1.409321 0.000000 4 C 2.329359 2.360653 1.489500 0.000000 5 C 1.486703 2.358618 2.328096 1.407242 0.000000 6 H 3.340941 3.335465 2.243956 1.093150 2.232828 7 H 2.251792 3.346368 3.348229 2.230234 1.092336 8 O 3.407587 2.234226 1.220532 2.504427 3.536841 9 O 1.220527 2.234654 3.406977 3.538156 2.502731 10 C 3.766112 4.532202 4.190240 3.003391 2.632458 11 C 2.822498 3.693993 3.756806 2.930545 2.186023 12 C 2.966884 3.343194 3.462038 3.183454 2.853212 13 C 3.506361 3.356500 2.922550 2.811318 3.192464 14 C 3.777009 3.728578 2.838094 2.157853 2.911258 15 C 4.177475 4.550515 3.802811 2.645912 2.973049 16 H 4.467035 5.400892 5.102175 3.794432 3.262758 17 H 2.918782 4.060814 4.428123 3.667564 2.567582 18 H 2.457041 2.756602 3.302537 3.403686 2.923774 19 H 3.347090 2.766014 2.372473 2.849173 3.395348 20 H 4.480682 4.148196 2.986206 2.553971 3.660262 21 H 5.079948 5.426753 4.522630 3.279873 3.749765 22 H 3.993474 4.388814 4.547757 4.269129 3.907065 23 H 4.593591 4.395951 3.941454 3.865812 4.282793 6 7 8 9 10 6 H 0.000000 7 H 2.690454 0.000000 8 O 2.927528 4.535864 0.000000 9 O 4.527942 2.937129 4.438491 0.000000 10 C 3.328329 2.618241 5.175274 4.497033 0.000000 11 C 3.660580 2.437209 4.820495 3.357890 1.386965 12 C 4.059463 3.532851 4.298564 3.504536 2.487965 13 C 3.492970 4.048345 3.434195 4.370499 2.893634 14 C 2.410896 3.596655 3.379497 4.849420 2.400891 15 C 2.677298 3.233473 4.552911 5.153499 1.396912 16 H 3.956405 2.868637 6.129030 5.074002 1.099808 17 H 4.435041 2.529468 5.562678 3.059568 2.169052 18 H 4.429925 3.701558 4.129309 2.751180 3.390648 19 H 3.612389 4.410678 2.627099 4.213194 3.837220 20 H 2.479586 4.373542 3.148778 5.625204 3.403040 21 H 2.935663 3.831585 5.164691 6.091339 2.170939 22 H 5.078666 4.456871 5.296226 4.339969 2.959575 23 H 4.416602 5.072887 4.250518 5.376218 3.480002 11 12 13 14 15 11 C 0.000000 12 C 1.489724 0.000000 13 C 2.521783 1.522296 0.000000 14 C 2.712139 2.516980 1.489334 0.000000 15 C 2.387642 2.882516 2.497855 1.401532 0.000000 16 H 2.167112 3.466003 3.988745 3.401878 2.171113 17 H 1.102256 2.205448 3.506526 3.800241 3.392316 18 H 2.153976 1.123914 2.180945 3.299067 3.837442 19 H 3.291047 2.179564 1.124049 2.153950 3.398363 20 H 3.804340 3.506922 2.205766 1.102155 2.177621 21 H 3.387631 3.976900 3.474950 2.178315 1.099300 22 H 2.115377 1.126425 2.168762 3.248431 3.446996 23 H 3.267421 2.171071 1.125981 2.120400 2.986695 16 17 18 19 20 16 H 0.000000 17 H 2.515345 0.000000 18 H 4.307891 2.478578 0.000000 19 H 4.934435 4.157646 2.292782 0.000000 20 H 4.316976 4.882831 4.180347 2.496304 0.000000 21 H 2.508631 4.305763 4.934671 4.317341 2.520071 22 H 3.794811 2.601076 1.802049 2.907557 4.203412 23 H 4.509730 4.224904 2.897173 1.799422 2.586068 21 22 23 21 H 0.000000 22 H 4.473321 0.000000 23 H 3.822409 2.259992 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 1.426698 1.145030 -0.236241 2 8 0 2.080813 0.002722 0.270675 3 6 0 1.424965 -1.134991 -0.240851 4 6 0 0.293066 -0.695720 -1.103669 5 6 0 0.293469 0.711497 -1.095385 6 1 0 -0.045775 -1.333983 -1.923903 7 1 0 -0.084547 1.356005 -1.892198 8 8 0 1.881844 -2.215707 0.095323 9 8 0 1.886591 2.222770 0.105315 10 6 0 -2.297562 0.748662 -0.631689 11 6 0 -1.356018 1.354308 0.187067 12 6 0 -0.961876 0.701473 1.466807 13 6 0 -0.969204 -0.819562 1.405284 14 6 0 -1.386317 -1.355540 0.079818 15 6 0 -2.319682 -0.646902 -0.688917 16 1 0 -2.898535 1.343361 -1.335069 17 1 0 -1.165347 2.438030 0.122572 18 1 0 0.047660 1.069860 1.795914 19 1 0 0.042895 -1.220262 1.685606 20 1 0 -1.254900 -2.440443 -0.063228 21 1 0 -2.936024 -1.162842 -1.438842 22 1 0 -1.695657 1.040563 2.251293 23 1 0 -1.688979 -1.218097 2.174001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205889 0.8807016 0.6749985 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5585173167 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501543960983E-01 A.U. after 15 cycles Convg = 0.5813D-08 -V/T = 0.9997 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 0.000026341 0.000079662 0.000680874 2 8 0.000122635 -0.000166343 0.000094690 3 6 -0.000654328 -0.000156657 -0.000115442 4 6 -0.000229153 0.002624978 -0.001179681 5 6 0.000122960 -0.002045210 -0.000186901 6 1 0.000550004 -0.000181000 -0.000037445 7 1 -0.000328724 -0.000441475 0.000236881 8 8 -0.000100825 -0.000077516 -0.000170581 9 8 0.000031219 0.000157860 -0.000057374 10 6 0.004220612 0.003441281 -0.004047417 11 6 -0.004733857 -0.003362369 0.004211535 12 6 -0.000312251 -0.000223728 0.000478608 13 6 0.000104547 -0.000529476 0.000006474 14 6 0.005753167 -0.003864432 -0.003622721 15 6 -0.004847995 0.004784218 0.003552229 16 1 0.000069098 0.000174591 -0.000245867 17 1 0.000227517 -0.000204106 0.000074274 18 1 -0.000181890 0.000215063 -0.000289254 19 1 0.000267389 0.000144061 0.000571194 20 1 -0.000029380 -0.000245181 -0.000283303 21 1 -0.000002010 0.000140581 0.000312216 22 1 -0.000231645 -0.000165353 0.000112838 23 1 0.000156568 -0.000099448 -0.000095827 ------------------------------------------------------------------- Cartesian Forces: Max 0.005753167 RMS 0.001840851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006613036 RMS 0.000844080 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.06749 -0.00212 0.00170 0.00727 0.00998 Eigenvalues --- 0.01049 0.01228 0.01547 0.01804 0.02293 Eigenvalues --- 0.02410 0.02733 0.02844 0.02974 0.03135 Eigenvalues --- 0.03236 0.03631 0.03675 0.03775 0.03978 Eigenvalues --- 0.04144 0.04180 0.04269 0.04641 0.05068 Eigenvalues --- 0.06002 0.07480 0.08677 0.08729 0.09859 Eigenvalues --- 0.09981 0.10130 0.10334 0.11107 0.13648 Eigenvalues --- 0.14242 0.15447 0.16944 0.17835 0.23857 Eigenvalues --- 0.29776 0.29939 0.30979 0.31721 0.33055 Eigenvalues --- 0.33319 0.34470 0.35643 0.36446 0.37159 Eigenvalues --- 0.38601 0.40411 0.40705 0.40843 0.41279 Eigenvalues --- 0.43691 0.45051 0.48791 0.60101 0.64607 Eigenvalues --- 0.84919 1.18821 1.196471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D84 1 0.59976 0.58111 -0.12947 0.12101 -0.11818 R7 D48 D12 D83 D4 1 -0.11798 0.11670 0.11384 -0.10845 -0.10779 RFO step: Lambda0=9.052632507D-07 Lambda=-2.11924024D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.02447913 RMS(Int)= 0.00036342 Iteration 2 RMS(Cart)= 0.00042234 RMS(Int)= 0.00015104 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66558 -0.00013 0.00000 -0.00151 -0.00147 2.66412 R2 2.80946 0.00009 0.00000 -0.00259 -0.00258 2.80688 R3 2.30646 -0.00017 0.00000 -0.00015 -0.00015 2.30631 R4 2.66323 0.00018 0.00000 0.00010 0.00011 2.66334 R5 2.81475 0.00043 0.00000 0.00358 0.00355 2.81830 R6 2.30647 -0.00008 0.00000 -0.00027 -0.00027 2.30620 R7 2.65930 0.00189 0.00000 0.00469 0.00470 2.66400 R8 2.06575 0.00009 0.00000 0.00040 0.00040 2.06616 R9 4.07775 0.00105 0.00000 0.01628 0.01632 4.09407 R10 2.06422 -0.00004 0.00000 -0.00200 -0.00200 2.06221 R11 4.13098 -0.00042 0.00000 -0.02357 -0.02358 4.10740 R12 2.62098 0.00632 0.00000 0.01781 0.01772 2.63871 R13 2.63978 0.00052 0.00000 0.00261 0.00247 2.64225 R14 2.07834 0.00011 0.00000 -0.00105 -0.00105 2.07728 R15 2.81517 -0.00037 0.00000 -0.00237 -0.00238 2.81279 R16 2.08296 0.00016 0.00000 -0.00110 -0.00110 2.08187 R17 2.87672 -0.00004 0.00000 0.00333 0.00344 2.88016 R18 2.12389 0.00001 0.00000 -0.00052 -0.00052 2.12337 R19 2.12864 -0.00002 0.00000 0.00067 0.00067 2.12931 R20 2.81443 0.00120 0.00000 0.00255 0.00264 2.81708 R21 2.12414 -0.00004 0.00000 -0.00013 -0.00013 2.12401 R22 2.12780 0.00000 0.00000 -0.00002 -0.00002 2.12777 R23 2.64851 -0.00661 0.00000 -0.02006 -0.02011 2.62840 R24 2.08277 -0.00021 0.00000 0.00145 0.00145 2.08422 R25 2.07738 -0.00014 0.00000 0.00072 0.00072 2.07809 A1 1.90180 0.00000 0.00000 -0.00161 -0.00165 1.90015 A2 2.02616 -0.00002 0.00000 0.00087 0.00088 2.02704 A3 2.35523 0.00002 0.00000 0.00074 0.00076 2.35598 A4 1.88337 0.00031 0.00000 0.00006 0.00001 1.88339 A5 1.90267 0.00025 0.00000 0.00365 0.00353 1.90620 A6 2.02710 -0.00014 0.00000 -0.00097 -0.00093 2.02617 A7 2.35341 -0.00010 0.00000 -0.00272 -0.00268 2.35073 A8 1.86636 -0.00067 0.00000 -0.00796 -0.00798 1.85837 A9 2.09209 0.00024 0.00000 0.00464 0.00426 2.09635 A10 1.75538 0.00088 0.00000 0.02393 0.02381 1.77920 A11 2.19984 0.00038 0.00000 -0.00420 -0.00393 2.19591 A12 1.87839 -0.00042 0.00000 -0.02583 -0.02581 1.85258 A13 1.56255 -0.00023 0.00000 0.01771 0.01759 1.58015 A14 1.87048 0.00010 0.00000 0.00579 0.00572 1.87620 A15 2.10979 -0.00007 0.00000 0.00167 0.00089 2.11068 A16 1.72176 -0.00027 0.00000 -0.03147 -0.03133 1.69043 A17 2.19644 0.00002 0.00000 0.00819 0.00844 2.20489 A18 1.87265 -0.00004 0.00000 0.02341 0.02331 1.89596 A19 1.56412 0.00015 0.00000 -0.02460 -0.02468 1.53943 A20 2.06143 -0.00111 0.00000 -0.00508 -0.00518 2.05625 A21 2.10873 0.00080 0.00000 0.00185 0.00189 2.11063 A22 2.10059 0.00031 0.00000 0.00218 0.00221 2.10280 A23 1.60832 -0.00091 0.00000 -0.01257 -0.01240 1.59592 A24 1.74718 0.00097 0.00000 0.02258 0.02237 1.76955 A25 1.69538 -0.00015 0.00000 -0.01880 -0.01876 1.67662 A26 2.08905 -0.00081 0.00000 -0.00928 -0.00932 2.07973 A27 2.10856 0.00083 0.00000 0.00572 0.00547 2.11403 A28 2.02123 0.00003 0.00000 0.00704 0.00731 2.02854 A29 1.98436 -0.00072 0.00000 -0.00238 -0.00289 1.98147 A30 1.92363 0.00008 0.00000 0.00138 0.00156 1.92519 A31 1.86921 0.00035 0.00000 -0.00439 -0.00429 1.86492 A32 1.92161 0.00041 0.00000 0.00416 0.00433 1.92593 A33 1.90265 -0.00001 0.00000 -0.00446 -0.00436 1.89829 A34 1.85722 -0.00008 0.00000 0.00591 0.00585 1.86307 A35 1.97893 0.00075 0.00000 -0.00087 -0.00126 1.97767 A36 1.91960 -0.00046 0.00000 -0.00019 -0.00006 1.91954 A37 1.90619 -0.00003 0.00000 0.00034 0.00044 1.90662 A38 1.92392 0.00012 0.00000 0.00332 0.00342 1.92735 A39 1.87673 -0.00043 0.00000 0.00216 0.00229 1.87903 A40 1.85370 0.00000 0.00000 -0.00504 -0.00510 1.84860 A41 1.73159 -0.00011 0.00000 -0.00473 -0.00496 1.72663 A42 1.63370 0.00035 0.00000 0.00572 0.00583 1.63953 A43 1.70824 -0.00012 0.00000 0.00358 0.00365 1.71189 A44 2.08599 0.00083 0.00000 0.00900 0.00896 2.09495 A45 2.02234 0.00000 0.00000 -0.00364 -0.00351 2.01884 A46 2.10125 -0.00089 0.00000 -0.00727 -0.00735 2.09389 A47 2.06248 0.00113 0.00000 0.00266 0.00260 2.06508 A48 2.10100 -0.00031 0.00000 -0.00270 -0.00268 2.09832 A49 2.10628 -0.00077 0.00000 -0.00066 -0.00063 2.10564 D1 0.01265 -0.00009 0.00000 0.00848 0.00841 0.02106 D2 -3.12896 0.00002 0.00000 0.01290 0.01284 -3.11612 D3 -0.01130 0.00020 0.00000 0.00670 0.00680 -0.00451 D4 -2.69957 0.00009 0.00000 -0.02661 -0.02662 -2.72619 D5 1.92963 0.00009 0.00000 0.02144 0.02135 1.95098 D6 3.13031 0.00007 0.00000 0.00109 0.00118 3.13149 D7 0.44205 -0.00005 0.00000 -0.03221 -0.03224 0.40980 D8 -1.21195 -0.00005 0.00000 0.01583 0.01573 -1.19622 D9 -0.00929 -0.00005 0.00000 -0.01991 -0.01993 -0.02922 D10 3.12899 0.00007 0.00000 -0.02819 -0.02819 3.10080 D11 0.00220 0.00018 0.00000 0.02417 0.02412 0.02632 D12 2.65758 0.00018 0.00000 0.00909 0.00911 2.66669 D13 -1.95710 0.00049 0.00000 0.04535 0.04549 -1.91161 D14 -3.13519 0.00002 0.00000 0.03463 0.03454 -3.10065 D15 -0.47982 0.00002 0.00000 0.01956 0.01954 -0.46028 D16 1.18869 0.00034 0.00000 0.05581 0.05592 1.24461 D17 0.00539 -0.00022 0.00000 -0.01827 -0.01827 -0.01288 D18 2.66481 -0.00013 0.00000 0.01495 0.01489 2.67970 D19 -1.82953 0.00005 0.00000 0.00525 0.00519 -1.82434 D20 -2.61128 -0.00015 0.00000 -0.00506 -0.00499 -2.61628 D21 0.04814 -0.00005 0.00000 0.02815 0.02817 0.07630 D22 1.83698 0.00013 0.00000 0.01845 0.01847 1.85545 D23 1.87882 0.00031 0.00000 -0.00544 -0.00546 1.87336 D24 -1.74494 0.00040 0.00000 0.02777 0.02770 -1.71725 D25 0.04389 0.00058 0.00000 0.01807 0.01801 0.06190 D26 0.83452 -0.00025 0.00000 -0.02554 -0.02568 0.80884 D27 2.94090 0.00067 0.00000 -0.01581 -0.01601 2.92489 D28 -1.22410 -0.00019 0.00000 -0.02153 -0.02175 -1.24585 D29 -1.11552 0.00026 0.00000 -0.01830 -0.01794 -1.13347 D30 0.99086 0.00117 0.00000 -0.00856 -0.00828 0.98258 D31 3.10904 0.00032 0.00000 -0.01428 -0.01402 3.09503 D32 2.93480 0.00003 0.00000 -0.01467 -0.01440 2.92040 D33 -1.24201 0.00095 0.00000 -0.00494 -0.00473 -1.24674 D34 0.87618 0.00009 0.00000 -0.01066 -0.01047 0.86571 D35 -3.01708 0.00087 0.00000 -0.01583 -0.01544 -3.03252 D36 -0.91085 -0.00002 0.00000 -0.02487 -0.02468 -0.93553 D37 1.14696 0.00020 0.00000 -0.01724 -0.01704 1.12992 D38 -1.07788 0.00087 0.00000 -0.01526 -0.01545 -1.09333 D39 1.02835 -0.00002 0.00000 -0.02430 -0.02468 1.00366 D40 3.08616 0.00019 0.00000 -0.01667 -0.01704 3.06911 D41 1.15060 0.00094 0.00000 -0.01060 -0.01083 1.13978 D42 -3.02636 0.00005 0.00000 -0.01964 -0.02006 -3.04642 D43 -0.96855 0.00026 0.00000 -0.01201 -0.01242 -0.98097 D44 1.19495 0.00051 0.00000 0.00323 0.00311 1.19806 D45 -0.60129 0.00005 0.00000 -0.01401 -0.01401 -0.61530 D46 2.93370 -0.00010 0.00000 -0.02570 -0.02580 2.90791 D47 -1.77843 0.00049 0.00000 0.01001 0.00994 -1.76849 D48 2.70851 0.00003 0.00000 -0.00723 -0.00717 2.70134 D49 -0.03968 -0.00013 0.00000 -0.01892 -0.01897 -0.05864 D50 -0.00425 0.00009 0.00000 -0.00405 -0.00406 -0.00832 D51 -2.97171 -0.00016 0.00000 0.00049 0.00052 -2.97119 D52 2.96994 0.00016 0.00000 -0.01083 -0.01089 2.95905 D53 0.00248 -0.00008 0.00000 -0.00629 -0.00630 -0.00382 D54 -1.13028 -0.00006 0.00000 0.04461 0.04468 -1.08560 D55 1.03677 0.00001 0.00000 0.04941 0.04947 1.08624 D56 3.05014 0.00014 0.00000 0.05469 0.05481 3.10495 D57 0.58654 -0.00076 0.00000 0.04091 0.04087 0.62740 D58 2.75358 -0.00069 0.00000 0.04572 0.04565 2.79923 D59 -1.51623 -0.00056 0.00000 0.05100 0.05099 -1.46524 D60 -2.92944 -0.00042 0.00000 0.05199 0.05192 -2.87752 D61 -0.76240 -0.00035 0.00000 0.05679 0.05671 -0.70569 D62 1.25097 -0.00022 0.00000 0.06207 0.06205 1.31302 D63 -0.01257 -0.00020 0.00000 -0.05007 -0.05003 -0.06260 D64 2.15041 0.00016 0.00000 -0.04650 -0.04651 2.10391 D65 -2.10491 -0.00011 0.00000 -0.05249 -0.05243 -2.15735 D66 -2.18071 -0.00009 0.00000 -0.05337 -0.05332 -2.23404 D67 -0.01773 0.00027 0.00000 -0.04980 -0.04979 -0.06752 D68 2.01013 -0.00001 0.00000 -0.05579 -0.05572 1.95441 D69 2.07127 -0.00021 0.00000 -0.06027 -0.06029 2.01097 D70 -2.04894 0.00014 0.00000 -0.05670 -0.05677 -2.10570 D71 -0.02107 -0.00013 0.00000 -0.06269 -0.06269 -0.08377 D72 1.17340 -0.00004 0.00000 0.03706 0.03706 1.21046 D73 -0.56317 -0.00061 0.00000 0.03083 0.03086 -0.53231 D74 2.97928 -0.00025 0.00000 0.03760 0.03761 3.01688 D75 -0.98722 -0.00008 0.00000 0.03541 0.03543 -0.95179 D76 -2.72379 -0.00065 0.00000 0.02918 0.02923 -2.69456 D77 0.81865 -0.00028 0.00000 0.03594 0.03598 0.85463 D78 -3.00074 0.00009 0.00000 0.03845 0.03841 -2.96233 D79 1.54587 -0.00047 0.00000 0.03222 0.03221 1.57808 D80 -1.19487 -0.00011 0.00000 0.03898 0.03896 -1.15591 D81 -1.19241 -0.00033 0.00000 -0.00321 -0.00307 -1.19548 D82 1.77450 -0.00003 0.00000 -0.00797 -0.00789 1.76661 D83 0.60021 -0.00009 0.00000 -0.00358 -0.00360 0.59661 D84 -2.71606 0.00021 0.00000 -0.00835 -0.00842 -2.72448 D85 -2.96058 -0.00024 0.00000 -0.00958 -0.00952 -2.97010 D86 0.00633 0.00006 0.00000 -0.01435 -0.01434 -0.00801 Item Value Threshold Converged? Maximum Force 0.006613 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.113372 0.001800 NO RMS Displacement 0.024457 0.001200 NO Predicted change in Energy=-2.666713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606091 -1.148032 -0.279355 2 8 0 -2.278344 -0.034800 0.264981 3 6 0 -1.658700 1.130282 -0.229973 4 6 0 -0.511644 0.743896 -1.101281 5 6 0 -0.492641 -0.665285 -1.135750 6 1 0 -0.186488 1.408052 -1.906647 7 1 0 -0.091839 -1.287030 -1.938043 8 8 0 -2.155143 2.190294 0.115378 9 8 0 -2.042031 -2.244563 0.032191 10 6 0 2.079101 -0.739497 -0.680561 11 6 0 1.130108 -1.368935 0.127520 12 6 0 0.770832 -0.756601 1.435761 13 6 0 0.756206 0.767240 1.410782 14 6 0 1.187267 1.340003 0.103721 15 6 0 2.107863 0.658417 -0.685276 16 1 0 2.667276 -1.311795 -1.411916 17 1 0 0.908211 -2.442150 0.014985 18 1 0 -0.219095 -1.151041 1.792168 19 1 0 -0.265195 1.146122 1.687406 20 1 0 1.075030 2.432331 0.000446 21 1 0 2.723510 1.196966 -1.420286 22 1 0 1.544010 -1.099494 2.180242 23 1 0 1.455309 1.158054 2.202188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409791 0.000000 3 C 2.279456 1.409381 0.000000 4 C 2.335117 2.365221 1.491379 0.000000 5 C 1.485337 2.355481 2.324690 1.409730 0.000000 6 H 3.346180 3.342702 2.248511 1.093363 2.233101 7 H 2.250228 3.346969 3.349023 2.236307 1.091277 8 O 3.406125 2.233518 1.220388 2.504679 3.533208 9 O 1.220445 2.234522 3.406648 3.543689 2.501762 10 C 3.729411 4.514197 4.203600 3.014866 2.612769 11 C 2.775091 3.662835 3.761826 2.944378 2.173543 12 C 2.957128 3.345026 3.498231 3.214470 2.866596 13 C 3.479264 3.341350 2.942048 2.813974 3.177510 14 C 3.760308 3.731829 2.873127 2.166488 2.894747 15 C 4.149878 4.541184 3.823212 2.653711 2.952581 16 H 4.423932 5.376044 5.106348 3.798405 3.237177 17 H 2.843078 4.001495 4.405826 3.662366 2.538469 18 H 2.492985 2.796212 3.371342 3.471083 2.980518 19 H 3.305948 2.733247 2.370327 2.828303 3.362013 20 H 4.481707 4.171550 3.036725 2.565569 3.652910 21 H 5.054323 5.419955 4.541481 3.282263 3.727273 22 H 3.996888 4.405927 4.586763 4.288613 3.915647 23 H 4.565989 4.372166 3.951358 3.866955 4.273277 6 7 8 9 10 6 H 0.000000 7 H 2.696927 0.000000 8 O 2.928496 4.534925 0.000000 9 O 4.532520 2.932907 4.437079 0.000000 10 C 3.353826 2.567885 5.210183 4.444881 0.000000 11 C 3.685502 2.401337 4.843669 3.292154 1.396344 12 C 4.095593 3.522516 4.357629 3.477965 2.488108 13 C 3.507799 4.019184 3.489858 4.336081 2.897244 14 C 2.435860 3.564578 3.448888 4.825204 2.394741 15 C 2.705134 3.192630 4.600099 5.115044 1.398218 16 H 3.973197 2.808939 6.152476 5.013289 1.099252 17 H 4.440168 2.479662 5.554615 2.956901 2.180320 18 H 4.497917 3.734858 4.210038 2.759783 3.400803 19 H 3.604444 4.369687 2.670856 4.170567 3.828648 20 H 2.505509 4.353501 3.241266 5.620535 3.395941 21 H 2.957903 3.790053 5.210203 6.055096 2.170793 22 H 5.097556 4.435251 5.363777 4.334166 2.932596 23 H 4.431763 5.051101 4.296005 5.340232 3.507143 11 12 13 14 15 11 C 0.000000 12 C 1.488465 0.000000 13 C 2.519883 1.524115 0.000000 14 C 2.709646 2.518630 1.490732 0.000000 15 C 2.393074 2.879015 2.496453 1.390889 0.000000 16 H 2.176238 3.466122 3.992768 3.394055 2.173174 17 H 1.101677 2.208745 3.503075 3.793472 3.397506 18 H 2.153806 1.123639 2.185513 3.321748 3.850533 19 H 3.271945 2.181061 1.123980 2.157612 3.390999 20 H 3.803788 3.510264 2.205272 1.102924 2.164192 21 H 3.393889 3.973208 3.474176 2.168663 1.099680 22 H 2.111298 1.126780 2.167349 3.223408 3.408721 23 H 3.285677 2.172975 1.125968 2.123327 3.002151 16 17 18 19 20 16 H 0.000000 17 H 2.531414 0.000000 18 H 4.315452 2.469040 0.000000 19 H 4.924076 4.129112 2.300013 0.000000 20 H 4.306795 4.877356 4.210176 2.509256 0.000000 21 H 2.509404 4.312595 4.948931 4.311924 2.502417 22 H 3.769668 2.625891 1.806046 2.925560 4.176750 23 H 4.542110 4.247898 2.881608 1.795905 2.572171 21 22 23 21 H 0.000000 22 H 4.430435 0.000000 23 H 3.838250 2.259397 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 1.371136 1.174222 -0.241473 2 8 0 2.068300 0.068093 0.285737 3 6 0 1.475839 -1.102791 -0.228438 4 6 0 0.320867 -0.728854 -1.094706 5 6 0 0.269642 0.679895 -1.106678 6 1 0 0.011576 -1.387306 -1.910932 7 1 0 -0.144708 1.305064 -1.899371 8 8 0 1.996165 -2.156559 0.100472 9 8 0 1.781640 2.275314 0.088024 10 6 0 -2.303451 0.687973 -0.653152 11 6 0 -1.369695 1.325946 0.165911 12 6 0 -0.997438 0.701141 1.464592 13 6 0 -0.947921 -0.821372 1.415287 14 6 0 -1.364821 -1.382864 0.098775 15 6 0 -2.300208 -0.709979 -0.680230 16 1 0 -2.904045 1.258294 -1.375908 17 1 0 -1.172338 2.405618 0.070777 18 1 0 -0.017054 1.112369 1.828328 19 1 0 0.081684 -1.181169 1.686930 20 1 0 -1.227539 -2.470546 -0.021816 21 1 0 -2.902839 -1.250641 -1.424417 22 1 0 -1.778797 1.014307 2.213617 23 1 0 -1.638466 -1.240684 2.199589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196756 0.8808237 0.6759077 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5810942282 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497495866658E-01 A.U. after 15 cycles Convg = 0.7987D-08 -V/T = 0.9997 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 -0.001203783 0.001189218 -0.000198849 2 8 -0.000146300 0.000160972 -0.000080737 3 6 0.000952343 0.000896420 -0.000668453 4 6 -0.001808337 -0.002515765 -0.000440881 5 6 0.000735833 -0.000857908 0.000454928 6 1 0.000953943 0.000041414 0.001197374 7 1 -0.001518335 -0.000022258 -0.001895897 8 8 0.000195312 0.000014509 0.000333516 9 8 0.000069851 -0.000406361 0.000296694 10 6 -0.001607347 -0.000277446 0.001282276 11 6 0.002711772 0.001955685 -0.002097344 12 6 0.000183414 0.001229330 0.000495713 13 6 -0.000214228 -0.001261347 -0.000216915 14 6 -0.001722150 0.003295642 0.003543476 15 6 0.001899261 -0.002527872 -0.002371573 16 1 -0.000064283 0.000003301 0.000037761 17 1 0.001483953 -0.000570393 0.000625892 18 1 -0.000166036 0.000651822 -0.000392409 19 1 0.000166500 0.000147703 0.000027908 20 1 -0.000981188 -0.000275137 -0.000165562 21 1 0.000399202 -0.000072550 0.000188025 22 1 -0.000747010 -0.000450650 0.000410400 23 1 0.000427612 -0.000348331 -0.000365343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543476 RMS 0.001183347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003401861 RMS 0.000551808 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.06761 -0.00223 0.00228 0.00767 0.01023 Eigenvalues --- 0.01083 0.01244 0.01553 0.01809 0.02293 Eigenvalues --- 0.02405 0.02813 0.02888 0.02976 0.03222 Eigenvalues --- 0.03239 0.03630 0.03761 0.03789 0.03981 Eigenvalues --- 0.04144 0.04214 0.04271 0.04638 0.05337 Eigenvalues --- 0.06005 0.07479 0.08677 0.08742 0.09858 Eigenvalues --- 0.09979 0.10113 0.10330 0.11097 0.13645 Eigenvalues --- 0.14247 0.15433 0.16946 0.17825 0.23870 Eigenvalues --- 0.29773 0.29946 0.31001 0.31767 0.33060 Eigenvalues --- 0.33334 0.34696 0.35778 0.36465 0.37158 Eigenvalues --- 0.38696 0.40411 0.40707 0.41052 0.41438 Eigenvalues --- 0.43728 0.45049 0.48788 0.60098 0.64595 Eigenvalues --- 0.84930 1.18821 1.196481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D84 1 0.59790 0.58202 -0.12905 0.12386 -0.11965 R7 D48 D12 D4 D73 1 -0.11770 0.11500 0.11345 -0.11044 0.10947 RFO step: Lambda0=1.368200701D-05 Lambda=-2.59059457D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02215805 RMS(Int)= 0.00030546 Iteration 2 RMS(Cart)= 0.00034634 RMS(Int)= 0.00008931 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66412 0.00010 0.00000 -0.00030 -0.00034 2.66377 R2 2.80688 0.00070 0.00000 0.00112 0.00114 2.80803 R3 2.30631 0.00042 0.00000 -0.00009 -0.00009 2.30621 R4 2.66334 -0.00009 0.00000 0.00041 0.00035 2.66370 R5 2.81830 -0.00082 0.00000 -0.00130 -0.00129 2.81701 R6 2.30620 0.00003 0.00000 0.00010 0.00010 2.30630 R7 2.66400 -0.00043 0.00000 0.00173 0.00179 2.66580 R8 2.06616 -0.00057 0.00000 -0.00032 -0.00032 2.06584 R9 4.09407 -0.00007 0.00000 0.01525 0.01525 4.10932 R10 2.06221 0.00085 0.00000 0.00008 0.00008 2.06229 R11 4.10740 0.00208 0.00000 -0.01187 -0.01187 4.09553 R12 2.63871 -0.00209 0.00000 0.00549 0.00544 2.64415 R13 2.64225 -0.00074 0.00000 -0.00005 -0.00013 2.64212 R14 2.07728 -0.00006 0.00000 0.00001 0.00001 2.07729 R15 2.81279 0.00102 0.00000 -0.00080 -0.00079 2.81200 R16 2.08187 0.00019 0.00000 -0.00009 -0.00009 2.08178 R17 2.88016 -0.00132 0.00000 -0.00048 -0.00040 2.87976 R18 2.12337 -0.00021 0.00000 0.00087 0.00087 2.12424 R19 2.12931 -0.00010 0.00000 -0.00059 -0.00059 2.12872 R20 2.81708 -0.00089 0.00000 0.00036 0.00041 2.81749 R21 2.12401 -0.00009 0.00000 -0.00002 -0.00002 2.12399 R22 2.12777 -0.00011 0.00000 0.00057 0.00057 2.12834 R23 2.62840 0.00340 0.00000 -0.00630 -0.00633 2.62207 R24 2.08422 -0.00016 0.00000 0.00001 0.00001 2.08424 R25 2.07809 0.00006 0.00000 0.00009 0.00009 2.07818 A1 1.90015 0.00000 0.00000 0.00028 0.00032 1.90048 A2 2.02704 0.00007 0.00000 0.00001 -0.00002 2.02702 A3 2.35598 -0.00007 0.00000 -0.00029 -0.00031 2.35567 A4 1.88339 -0.00010 0.00000 0.00036 0.00032 1.88371 A5 1.90620 -0.00001 0.00000 -0.00002 0.00000 1.90621 A6 2.02617 -0.00004 0.00000 -0.00033 -0.00035 2.02582 A7 2.35073 0.00005 0.00000 0.00042 0.00040 2.35113 A8 1.85837 0.00066 0.00000 0.00088 0.00085 1.85922 A9 2.09635 -0.00034 0.00000 0.00733 0.00722 2.10358 A10 1.77920 -0.00099 0.00000 -0.01340 -0.01335 1.76585 A11 2.19591 -0.00006 0.00000 -0.00059 -0.00054 2.19537 A12 1.85258 0.00094 0.00000 0.00168 0.00152 1.85410 A13 1.58015 -0.00051 0.00000 -0.00280 -0.00269 1.57746 A14 1.87620 -0.00054 0.00000 -0.00120 -0.00127 1.87493 A15 2.11068 0.00031 0.00000 -0.00808 -0.00819 2.10249 A16 1.69043 0.00084 0.00000 0.01626 0.01635 1.70678 A17 2.20489 -0.00003 0.00000 0.00176 0.00179 2.20668 A18 1.89596 -0.00107 0.00000 -0.00058 -0.00077 1.89518 A19 1.53943 0.00088 0.00000 0.00120 0.00132 1.54075 A20 2.05625 0.00030 0.00000 0.00318 0.00308 2.05933 A21 2.11063 -0.00021 0.00000 -0.00216 -0.00211 2.10852 A22 2.10280 -0.00006 0.00000 -0.00110 -0.00105 2.10175 A23 1.59592 0.00078 0.00000 0.00698 0.00711 1.60303 A24 1.76955 -0.00067 0.00000 -0.01519 -0.01537 1.75418 A25 1.67662 0.00029 0.00000 0.01159 0.01168 1.68829 A26 2.07973 0.00021 0.00000 0.00597 0.00588 2.08561 A27 2.11403 -0.00024 0.00000 -0.00793 -0.00802 2.10601 A28 2.02854 -0.00014 0.00000 0.00042 0.00061 2.02914 A29 1.98147 0.00040 0.00000 -0.00069 -0.00117 1.98030 A30 1.92519 0.00006 0.00000 -0.00158 -0.00142 1.92377 A31 1.86492 -0.00006 0.00000 0.00625 0.00636 1.87128 A32 1.92593 -0.00036 0.00000 -0.00282 -0.00271 1.92322 A33 1.89829 -0.00003 0.00000 0.00351 0.00366 1.90195 A34 1.86307 -0.00003 0.00000 -0.00454 -0.00460 1.85847 A35 1.97767 -0.00005 0.00000 0.00354 0.00313 1.98080 A36 1.91954 0.00022 0.00000 0.00036 0.00046 1.92000 A37 1.90662 -0.00018 0.00000 -0.00146 -0.00132 1.90530 A38 1.92735 -0.00018 0.00000 -0.00054 -0.00043 1.92692 A39 1.87903 0.00008 0.00000 -0.00571 -0.00558 1.87344 A40 1.84860 0.00013 0.00000 0.00370 0.00363 1.85223 A41 1.72663 -0.00005 0.00000 0.01213 0.01195 1.73858 A42 1.63953 -0.00018 0.00000 -0.01038 -0.01029 1.62925 A43 1.71189 -0.00014 0.00000 -0.00694 -0.00686 1.70503 A44 2.09495 -0.00029 0.00000 -0.00277 -0.00282 2.09213 A45 2.01884 0.00012 0.00000 -0.00097 -0.00083 2.01800 A46 2.09389 0.00032 0.00000 0.00603 0.00594 2.09983 A47 2.06508 -0.00042 0.00000 -0.00187 -0.00196 2.06312 A48 2.09832 0.00003 0.00000 0.00098 0.00101 2.09933 A49 2.10564 0.00041 0.00000 0.00155 0.00159 2.10723 D1 0.02106 0.00003 0.00000 -0.00258 -0.00264 0.01842 D2 -3.11612 -0.00024 0.00000 -0.00181 -0.00189 -3.11801 D3 -0.00451 -0.00015 0.00000 -0.00441 -0.00436 -0.00887 D4 -2.72619 0.00047 0.00000 0.01107 0.01097 -2.71522 D5 1.95098 -0.00111 0.00000 0.00098 0.00087 1.95185 D6 3.13149 0.00021 0.00000 -0.00539 -0.00531 3.12617 D7 0.40980 0.00082 0.00000 0.01008 0.01002 0.41982 D8 -1.19622 -0.00076 0.00000 -0.00001 -0.00008 -1.19629 D9 -0.02922 0.00008 0.00000 0.00831 0.00837 -0.02085 D10 3.10080 0.00001 0.00000 0.01370 0.01378 3.11458 D11 0.02632 -0.00016 0.00000 -0.01104 -0.01107 0.01525 D12 2.66669 0.00030 0.00000 0.00158 0.00166 2.66835 D13 -1.91161 -0.00102 0.00000 -0.00784 -0.00773 -1.91934 D14 -3.10065 -0.00007 0.00000 -0.01784 -0.01790 -3.11855 D15 -0.46028 0.00039 0.00000 -0.00522 -0.00517 -0.46546 D16 1.24461 -0.00093 0.00000 -0.01464 -0.01456 1.23004 D17 -0.01288 0.00018 0.00000 0.00912 0.00912 -0.00376 D18 2.67970 -0.00038 0.00000 -0.01053 -0.01055 2.66915 D19 -1.82434 -0.00010 0.00000 -0.00853 -0.00853 -1.83287 D20 -2.61628 -0.00023 0.00000 -0.00741 -0.00740 -2.62368 D21 0.07630 -0.00079 0.00000 -0.02707 -0.02707 0.04923 D22 1.85545 -0.00051 0.00000 -0.02506 -0.02505 1.83040 D23 1.87336 -0.00028 0.00000 -0.00481 -0.00484 1.86852 D24 -1.71725 -0.00084 0.00000 -0.02447 -0.02451 -1.74175 D25 0.06190 -0.00057 0.00000 -0.02246 -0.02248 0.03942 D26 0.80884 0.00071 0.00000 0.02279 0.02291 0.83175 D27 2.92489 0.00036 0.00000 0.01973 0.01973 2.94461 D28 -1.24585 0.00063 0.00000 0.02260 0.02265 -1.22320 D29 -1.13347 0.00006 0.00000 0.02652 0.02670 -1.10677 D30 0.98258 -0.00029 0.00000 0.02346 0.02351 1.00609 D31 3.09503 -0.00002 0.00000 0.02633 0.02643 3.12146 D32 2.92040 0.00009 0.00000 0.02779 0.02792 2.94832 D33 -1.24674 -0.00026 0.00000 0.02473 0.02473 -1.22201 D34 0.86571 0.00001 0.00000 0.02760 0.02766 0.89337 D35 -3.03252 0.00037 0.00000 0.01865 0.01865 -3.01386 D36 -0.93553 0.00069 0.00000 0.02431 0.02417 -0.91136 D37 1.12992 0.00048 0.00000 0.02459 0.02451 1.15444 D38 -1.09333 -0.00015 0.00000 0.02383 0.02379 -1.06954 D39 1.00366 0.00016 0.00000 0.02949 0.02931 1.03297 D40 3.06911 -0.00005 0.00000 0.02976 0.02965 3.09876 D41 1.13978 -0.00007 0.00000 0.02608 0.02608 1.16586 D42 -3.04642 0.00024 0.00000 0.03173 0.03160 -3.01482 D43 -0.98097 0.00003 0.00000 0.03201 0.03194 -0.94903 D44 1.19806 -0.00006 0.00000 -0.00358 -0.00363 1.19444 D45 -0.61530 0.00023 0.00000 0.00896 0.00906 -0.60624 D46 2.90791 0.00074 0.00000 0.01343 0.01343 2.92134 D47 -1.76849 -0.00024 0.00000 -0.00299 -0.00305 -1.77154 D48 2.70134 0.00004 0.00000 0.00954 0.00963 2.71097 D49 -0.05864 0.00055 0.00000 0.01401 0.01401 -0.04463 D50 -0.00832 0.00008 0.00000 0.01054 0.01055 0.00223 D51 -2.97119 -0.00010 0.00000 0.00631 0.00632 -2.96487 D52 2.95905 0.00026 0.00000 0.00985 0.00986 2.96892 D53 -0.00382 0.00007 0.00000 0.00562 0.00563 0.00181 D54 -1.08560 -0.00045 0.00000 -0.04458 -0.04449 -1.13008 D55 1.08624 -0.00059 0.00000 -0.05005 -0.05003 1.03620 D56 3.10495 -0.00062 0.00000 -0.05276 -0.05268 3.05227 D57 0.62740 0.00013 0.00000 -0.04365 -0.04363 0.58378 D58 2.79923 0.00000 0.00000 -0.04913 -0.04917 2.75006 D59 -1.46524 -0.00004 0.00000 -0.05183 -0.05182 -1.51705 D60 -2.87752 -0.00039 0.00000 -0.04978 -0.04974 -2.92726 D61 -0.70569 -0.00052 0.00000 -0.05526 -0.05529 -0.76098 D62 1.31302 -0.00056 0.00000 -0.05797 -0.05793 1.25509 D63 -0.06260 0.00019 0.00000 0.05130 0.05132 -0.01129 D64 2.10391 0.00008 0.00000 0.05345 0.05341 2.15732 D65 -2.15735 0.00025 0.00000 0.05727 0.05729 -2.10006 D66 -2.23404 0.00009 0.00000 0.05611 0.05617 -2.17787 D67 -0.06752 -0.00002 0.00000 0.05826 0.05826 -0.00926 D68 1.95441 0.00016 0.00000 0.06207 0.06214 2.01655 D69 2.01097 0.00035 0.00000 0.06113 0.06112 2.07209 D70 -2.10570 0.00024 0.00000 0.06328 0.06321 -2.04249 D71 -0.08377 0.00041 0.00000 0.06709 0.06709 -0.01667 D72 1.21046 0.00000 0.00000 -0.04132 -0.04138 1.16908 D73 -0.53231 0.00031 0.00000 -0.03575 -0.03578 -0.56809 D74 3.01688 -0.00016 0.00000 -0.04306 -0.04310 2.97378 D75 -0.95179 -0.00011 0.00000 -0.04398 -0.04398 -0.99577 D76 -2.69456 0.00021 0.00000 -0.03842 -0.03837 -2.73293 D77 0.85463 -0.00027 0.00000 -0.04573 -0.04570 0.80893 D78 -2.96233 -0.00021 0.00000 -0.04489 -0.04495 -3.00728 D79 1.57808 0.00011 0.00000 -0.03932 -0.03934 1.53874 D80 -1.15591 -0.00037 0.00000 -0.04663 -0.04667 -1.20258 D81 -1.19548 0.00009 0.00000 -0.00616 -0.00610 -1.20158 D82 1.76661 0.00023 0.00000 -0.00198 -0.00191 1.76470 D83 0.59661 -0.00014 0.00000 0.00119 0.00111 0.59772 D84 -2.72448 0.00000 0.00000 0.00537 0.00530 -2.71918 D85 -2.97010 0.00030 0.00000 0.00707 0.00708 -2.96303 D86 -0.00801 0.00044 0.00000 0.01126 0.01127 0.00325 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.097298 0.001800 NO RMS Displacement 0.022161 0.001200 NO Predicted change in Energy=-5.566391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613070 -1.148612 -0.268185 2 8 0 -2.282258 -0.026755 0.261552 3 6 0 -1.653402 1.130590 -0.240417 4 6 0 -0.510903 0.730158 -1.110201 5 6 0 -0.493549 -0.680329 -1.125746 6 1 0 -0.174485 1.382558 -1.920305 7 1 0 -0.105305 -1.314963 -1.924169 8 8 0 -2.137505 2.196494 0.104507 9 8 0 -2.055702 -2.239713 0.052658 10 6 0 2.085593 -0.721661 -0.682323 11 6 0 1.139737 -1.364864 0.123578 12 6 0 0.755739 -0.759950 1.427768 13 6 0 0.770857 0.763845 1.417734 14 6 0 1.182068 1.345500 0.107958 15 6 0 2.101497 0.676389 -0.687156 16 1 0 2.680918 -1.287618 -1.412833 17 1 0 0.945597 -2.443341 0.010488 18 1 0 -0.254026 -1.135862 1.748183 19 1 0 -0.235217 1.160438 1.724061 20 1 0 1.048059 2.435598 0.007048 21 1 0 2.709243 1.221528 -1.423952 22 1 0 1.492522 -1.128481 2.196057 23 1 0 1.501101 1.131484 2.192376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409609 0.000000 3 C 2.279728 1.409569 0.000000 4 C 2.335282 2.364810 1.490695 0.000000 5 C 1.485943 2.356106 2.325617 1.410680 0.000000 6 H 3.347514 3.345052 2.252267 1.093193 2.233524 7 H 2.245732 3.343050 3.348485 2.238208 1.091317 8 O 3.406415 2.233485 1.220442 2.504294 3.534434 9 O 1.220395 2.234311 3.406858 3.543837 2.502126 10 C 3.746185 4.522380 4.195974 3.005437 2.617309 11 C 2.788940 3.676904 3.763165 2.938697 2.167261 12 C 2.939144 3.335725 3.487254 3.204074 2.843852 13 C 3.490405 3.359066 2.959899 2.834520 3.186480 14 C 3.764953 3.729375 2.864863 2.174559 2.904084 15 C 4.159828 4.540019 3.808561 2.646978 2.960964 16 H 4.446108 5.387621 5.099864 3.788236 3.244759 17 H 2.881103 4.040045 4.426142 3.667210 2.543694 18 H 2.431646 2.748439 3.324092 3.423212 2.919649 19 H 3.346525 2.781859 2.423079 2.879962 3.402434 20 H 4.472574 4.149575 3.010344 2.566541 3.656334 21 H 5.063176 5.414261 4.521249 3.272495 3.736825 22 H 3.964542 4.382360 4.575658 4.289475 3.896113 23 H 4.577254 4.402659 3.983638 3.887961 4.274486 6 7 8 9 10 6 H 0.000000 7 H 2.698410 0.000000 8 O 2.935269 4.536043 0.000000 9 O 4.533476 2.926953 4.437263 0.000000 10 C 3.326904 2.587320 5.193196 4.471577 0.000000 11 C 3.667829 2.397058 4.839829 3.313792 1.399225 12 C 4.082310 3.504985 4.343091 3.461910 2.494486 13 C 3.524058 4.032049 3.497945 4.344448 2.888858 14 C 2.440382 3.586771 3.426919 4.831145 2.390409 15 C 2.683175 3.219574 4.572372 5.131596 1.398149 16 H 3.942169 2.832887 6.136657 5.048734 1.099257 17 H 4.429452 2.473971 5.571573 3.008494 2.178017 18 H 4.450458 3.679724 4.165784 2.709119 3.398932 19 H 3.651634 4.410676 2.704638 4.203424 3.836552 20 H 2.513602 4.373391 3.196011 5.611946 3.394112 21 H 2.930561 3.821738 5.174719 6.071677 2.171391 22 H 5.101830 4.423131 5.348564 4.291723 2.966867 23 H 4.448008 5.050900 4.328152 5.347355 3.469823 11 12 13 14 15 11 C 0.000000 12 C 1.488048 0.000000 13 C 2.518396 1.523903 0.000000 14 C 2.710739 2.521225 1.490949 0.000000 15 C 2.397705 2.889125 2.491749 1.387539 0.000000 16 H 2.177560 3.471853 3.983585 3.390083 2.172478 17 H 1.101631 2.208740 3.506697 3.797464 3.399343 18 H 2.152756 1.124100 2.183683 3.303008 3.842346 19 H 3.290774 2.181208 1.123969 2.157483 3.392418 20 H 3.803354 3.509334 2.204911 1.102931 2.164825 21 H 3.398180 3.984312 3.470158 2.166652 1.099727 22 H 2.115538 1.126469 2.169674 3.252248 3.455622 23 H 3.262249 2.172030 1.126270 2.119524 2.976457 16 17 18 19 20 16 H 0.000000 17 H 2.524457 0.000000 18 H 4.316127 2.483582 0.000000 19 H 4.933247 4.161475 2.296503 0.000000 20 H 4.306348 4.880016 4.181185 2.494186 0.000000 21 H 2.509330 4.312694 4.939706 4.310865 2.506245 22 H 3.802854 2.608581 1.803074 2.906375 4.206183 23 H 4.499062 4.224760 2.901489 1.798598 2.584883 21 22 23 21 H 0.000000 22 H 4.484130 0.000000 23 H 3.813863 2.259985 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 1.391854 1.158549 -0.240217 2 8 0 2.073329 0.039509 0.279723 3 6 0 1.457223 -1.120229 -0.232435 4 6 0 0.310390 -0.724759 -1.098779 5 6 0 0.277541 0.685535 -1.101956 6 1 0 -0.018843 -1.373685 -1.914605 7 1 0 -0.117654 1.322843 -1.894818 8 8 0 1.953008 -2.183734 0.103173 9 8 0 1.822474 2.251590 0.090223 10 6 0 -2.301897 0.694641 -0.658424 11 6 0 -1.363161 1.341103 0.153173 12 6 0 -0.972535 0.729028 1.452044 13 6 0 -0.970912 -0.794695 1.428645 14 6 0 -1.375714 -1.369321 0.113780 15 6 0 -2.302441 -0.703404 -0.675520 16 1 0 -2.903407 1.260408 -1.383999 17 1 0 -1.180881 2.422597 0.049564 18 1 0 0.033041 1.113186 1.775836 19 1 0 0.039459 -1.182882 1.731575 20 1 0 -1.229737 -2.456955 0.003326 21 1 0 -2.904165 -1.248703 -1.417125 22 1 0 -1.713320 1.082691 2.223467 23 1 0 -1.697070 -1.177113 2.199966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192037 0.8807522 0.6756739 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5385815633 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500560758870E-01 A.U. after 15 cycles Convg = 0.3170D-08 -V/T = 0.9997 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 -0.001278636 0.001387519 -0.000246775 2 8 -0.000031306 0.000248550 0.000023852 3 6 0.001376744 0.000888532 -0.000413361 4 6 -0.001623258 -0.003681966 0.000516111 5 6 0.000306263 -0.000023990 -0.000431466 6 1 0.000555250 0.000146692 0.001350831 7 1 -0.000976321 0.000199028 -0.002015691 8 8 0.000112824 -0.000047612 0.000164017 9 8 -0.000004022 -0.000459295 0.000249043 10 6 -0.003234514 -0.002132836 0.002923536 11 6 0.005096998 0.003484944 -0.003936266 12 6 0.000157718 0.001279438 0.000520742 13 6 -0.000365846 -0.000809998 -0.000245253 14 6 -0.004210902 0.004703250 0.005293540 15 6 0.003800410 -0.004219715 -0.003869781 16 1 -0.000101305 -0.000077050 0.000140491 17 1 0.000869119 -0.000448627 0.000628294 18 1 0.000087662 0.000373818 0.000030060 19 1 -0.000032248 -0.000028832 -0.000443908 20 1 -0.000611856 -0.000244857 -0.000156118 21 1 0.000386697 -0.000175931 0.000026676 22 1 -0.000364383 -0.000158729 0.000096819 23 1 0.000084912 -0.000202335 -0.000205392 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293540 RMS 0.001819755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006144115 RMS 0.000831774 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.06792 -0.00278 0.00284 0.00527 0.01042 Eigenvalues --- 0.01054 0.01209 0.01553 0.01805 0.02295 Eigenvalues --- 0.02417 0.02812 0.02906 0.02981 0.03233 Eigenvalues --- 0.03330 0.03638 0.03767 0.03858 0.03986 Eigenvalues --- 0.04141 0.04265 0.04280 0.04643 0.05956 Eigenvalues --- 0.06130 0.07482 0.08677 0.08758 0.09864 Eigenvalues --- 0.09989 0.10122 0.10345 0.11107 0.13687 Eigenvalues --- 0.14267 0.15468 0.16956 0.17838 0.23919 Eigenvalues --- 0.29776 0.29972 0.31056 0.31846 0.33070 Eigenvalues --- 0.33371 0.35072 0.36198 0.36754 0.37162 Eigenvalues --- 0.38969 0.40412 0.40708 0.41171 0.43051 Eigenvalues --- 0.44883 0.45054 0.48825 0.60129 0.64594 Eigenvalues --- 0.84980 1.18827 1.196501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D84 1 0.60352 0.57408 -0.13328 0.12332 -0.11920 D12 R7 D48 D4 D15 1 0.11866 -0.11788 0.11469 -0.11324 0.11098 RFO step: Lambda0=1.271510525D-05 Lambda=-2.79877865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03294312 RMS(Int)= 0.00056208 Iteration 2 RMS(Cart)= 0.00069919 RMS(Int)= 0.00013710 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00013710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66377 0.00005 0.00000 0.00047 0.00052 2.66429 R2 2.80803 0.00081 0.00000 0.00283 0.00286 2.81088 R3 2.30621 0.00048 0.00000 0.00023 0.00023 2.30644 R4 2.66370 -0.00029 0.00000 0.00043 0.00044 2.66414 R5 2.81701 -0.00107 0.00000 -0.00367 -0.00372 2.81329 R6 2.30630 -0.00004 0.00000 -0.00011 -0.00011 2.30619 R7 2.66580 -0.00137 0.00000 -0.00151 -0.00165 2.66415 R8 2.06584 -0.00074 0.00000 -0.00114 -0.00114 2.06470 R9 4.10932 -0.00057 0.00000 -0.01289 -0.01292 4.09640 R10 2.06229 0.00101 0.00000 0.00169 0.00169 2.06398 R11 4.09553 0.00237 0.00000 -0.00270 -0.00273 4.09280 R12 2.64415 -0.00480 0.00000 -0.01045 -0.01042 2.63373 R13 2.64212 -0.00076 0.00000 -0.00231 -0.00225 2.63987 R14 2.07729 -0.00011 0.00000 0.00034 0.00034 2.07764 R15 2.81200 0.00137 0.00000 0.00281 0.00281 2.81482 R16 2.08178 0.00022 0.00000 0.00080 0.00080 2.08258 R17 2.87976 -0.00124 0.00000 -0.00165 -0.00161 2.87815 R18 2.12424 -0.00020 0.00000 -0.00064 -0.00064 2.12360 R19 2.12872 -0.00012 0.00000 -0.00030 -0.00030 2.12842 R20 2.81749 -0.00145 0.00000 -0.00282 -0.00279 2.81470 R21 2.12399 -0.00010 0.00000 -0.00044 -0.00044 2.12355 R22 2.12834 -0.00015 0.00000 0.00028 0.00028 2.12863 R23 2.62207 0.00614 0.00000 0.01560 0.01563 2.63770 R24 2.08424 -0.00015 0.00000 -0.00057 -0.00057 2.08366 R25 2.07818 0.00011 0.00000 -0.00042 -0.00042 2.07776 A1 1.90048 0.00007 0.00000 0.00092 0.00069 1.90117 A2 2.02702 0.00004 0.00000 -0.00001 0.00011 2.02713 A3 2.35567 -0.00011 0.00000 -0.00093 -0.00082 2.35485 A4 1.88371 -0.00030 0.00000 -0.00098 -0.00131 1.88240 A5 1.90621 -0.00006 0.00000 -0.00125 -0.00168 1.90452 A6 2.02582 -0.00001 0.00000 0.00060 0.00066 2.02649 A7 2.35113 0.00007 0.00000 0.00049 0.00054 2.35168 A8 1.85922 0.00100 0.00000 0.00409 0.00396 1.86318 A9 2.10358 -0.00049 0.00000 0.00580 0.00581 2.10938 A10 1.76585 -0.00138 0.00000 -0.02293 -0.02260 1.74325 A11 2.19537 -0.00027 0.00000 -0.00316 -0.00311 2.19226 A12 1.85410 0.00119 0.00000 0.00132 0.00078 1.85488 A13 1.57746 -0.00041 0.00000 0.00665 0.00689 1.58435 A14 1.87493 -0.00072 0.00000 -0.00380 -0.00389 1.87105 A15 2.10249 0.00048 0.00000 -0.00253 -0.00251 2.09997 A16 1.70678 0.00094 0.00000 0.01188 0.01221 1.71899 A17 2.20668 -0.00001 0.00000 0.00354 0.00361 2.21029 A18 1.89518 -0.00113 0.00000 0.00079 0.00024 1.89542 A19 1.54075 0.00081 0.00000 -0.00547 -0.00526 1.53549 A20 2.05933 0.00066 0.00000 0.00166 0.00160 2.06094 A21 2.10852 -0.00050 0.00000 -0.00136 -0.00132 2.10719 A22 2.10175 -0.00013 0.00000 -0.00040 -0.00038 2.10137 A23 1.60303 0.00114 0.00000 0.01672 0.01662 1.61965 A24 1.75418 -0.00104 0.00000 -0.00782 -0.00797 1.74621 A25 1.68829 0.00029 0.00000 -0.00077 -0.00056 1.68774 A26 2.08561 0.00059 0.00000 -0.00180 -0.00177 2.08384 A27 2.10601 -0.00052 0.00000 -0.00346 -0.00348 2.10253 A28 2.02914 -0.00023 0.00000 0.00199 0.00197 2.03111 A29 1.98030 0.00069 0.00000 -0.00216 -0.00223 1.97807 A30 1.92377 0.00003 0.00000 0.00183 0.00185 1.92562 A31 1.87128 -0.00023 0.00000 0.00155 0.00157 1.87285 A32 1.92322 -0.00050 0.00000 -0.00014 -0.00019 1.92303 A33 1.90195 -0.00005 0.00000 0.00024 0.00033 1.90228 A34 1.85847 0.00002 0.00000 -0.00124 -0.00125 1.85722 A35 1.98080 -0.00043 0.00000 0.00115 0.00112 1.98192 A36 1.92000 0.00043 0.00000 0.00284 0.00278 1.92278 A37 1.90530 -0.00015 0.00000 -0.00386 -0.00378 1.90152 A38 1.92692 -0.00019 0.00000 -0.00047 -0.00046 1.92646 A39 1.87344 0.00027 0.00000 -0.00313 -0.00313 1.87032 A40 1.85223 0.00011 0.00000 0.00341 0.00341 1.85564 A41 1.73858 -0.00001 0.00000 0.01256 0.01242 1.75100 A42 1.62925 -0.00035 0.00000 -0.00813 -0.00824 1.62101 A43 1.70503 -0.00006 0.00000 -0.00629 -0.00606 1.69897 A44 2.09213 -0.00053 0.00000 -0.00317 -0.00311 2.08902 A45 2.01800 0.00015 0.00000 -0.00150 -0.00151 2.01649 A46 2.09983 0.00056 0.00000 0.00560 0.00557 2.10540 A47 2.06312 -0.00086 0.00000 -0.00347 -0.00353 2.05959 A48 2.09933 0.00010 0.00000 0.00206 0.00207 2.10140 A49 2.10723 0.00076 0.00000 0.00103 0.00106 2.10830 D1 0.01842 0.00009 0.00000 0.03641 0.03628 0.05469 D2 -3.11801 -0.00023 0.00000 0.03952 0.03931 -3.07870 D3 -0.00887 -0.00018 0.00000 -0.01081 -0.01076 -0.01963 D4 -2.71522 0.00036 0.00000 -0.00606 -0.00610 -2.72132 D5 1.95185 -0.00123 0.00000 -0.00631 -0.00676 1.94509 D6 3.12617 0.00022 0.00000 -0.01475 -0.01460 3.11157 D7 0.41982 0.00076 0.00000 -0.01000 -0.00994 0.40988 D8 -1.19629 -0.00083 0.00000 -0.01024 -0.01060 -1.20690 D9 -0.02085 0.00003 0.00000 -0.04762 -0.04743 -0.06828 D10 3.11458 -0.00014 0.00000 -0.07057 -0.07031 3.04427 D11 0.01525 -0.00013 0.00000 0.04078 0.04073 0.05598 D12 2.66835 0.00026 0.00000 0.05169 0.05176 2.72010 D13 -1.91934 -0.00122 0.00000 0.04701 0.04744 -1.87190 D14 -3.11855 0.00008 0.00000 0.06979 0.06966 -3.04889 D15 -0.46546 0.00048 0.00000 0.08070 0.08069 -0.38477 D16 1.23004 -0.00100 0.00000 0.07602 0.07637 1.30642 D17 -0.00376 0.00019 0.00000 -0.01770 -0.01771 -0.02147 D18 2.66915 -0.00025 0.00000 -0.02495 -0.02492 2.64423 D19 -1.83287 -0.00010 0.00000 -0.02985 -0.02997 -1.86284 D20 -2.62368 -0.00019 0.00000 -0.03278 -0.03280 -2.65648 D21 0.04923 -0.00063 0.00000 -0.04002 -0.04001 0.00922 D22 1.83040 -0.00047 0.00000 -0.04493 -0.04506 1.78534 D23 1.86852 -0.00048 0.00000 -0.04113 -0.04105 1.82748 D24 -1.74175 -0.00092 0.00000 -0.04838 -0.04826 -1.79001 D25 0.03942 -0.00077 0.00000 -0.05329 -0.05331 -0.01389 D26 0.83175 0.00077 0.00000 0.04245 0.04238 0.87413 D27 2.94461 0.00014 0.00000 0.03943 0.03932 2.98393 D28 -1.22320 0.00063 0.00000 0.04263 0.04258 -1.18062 D29 -1.10677 -0.00017 0.00000 0.04646 0.04649 -1.06028 D30 1.00609 -0.00080 0.00000 0.04344 0.04344 1.04952 D31 3.12146 -0.00031 0.00000 0.04664 0.04669 -3.11503 D32 2.94832 -0.00001 0.00000 0.04704 0.04704 2.99536 D33 -1.22201 -0.00064 0.00000 0.04402 0.04398 -1.17802 D34 0.89337 -0.00015 0.00000 0.04722 0.04724 0.94061 D35 -3.01386 0.00007 0.00000 0.04478 0.04486 -2.96900 D36 -0.91136 0.00079 0.00000 0.04570 0.04571 -0.86564 D37 1.15444 0.00038 0.00000 0.04573 0.04577 1.20021 D38 -1.06954 -0.00064 0.00000 0.04578 0.04578 -1.02376 D39 1.03297 0.00008 0.00000 0.04669 0.04663 1.07960 D40 3.09876 -0.00032 0.00000 0.04673 0.04669 -3.13774 D41 1.16586 -0.00058 0.00000 0.04757 0.04762 1.21347 D42 -3.01482 0.00014 0.00000 0.04848 0.04846 -2.96636 D43 -0.94903 -0.00026 0.00000 0.04852 0.04852 -0.90051 D44 1.19444 -0.00024 0.00000 -0.01263 -0.01288 1.18155 D45 -0.60624 0.00019 0.00000 -0.01309 -0.01312 -0.61936 D46 2.92134 0.00073 0.00000 -0.00385 -0.00396 2.91738 D47 -1.77154 -0.00041 0.00000 -0.01203 -0.01218 -1.78372 D48 2.71097 0.00002 0.00000 -0.01249 -0.01242 2.69856 D49 -0.04463 0.00056 0.00000 -0.00324 -0.00326 -0.04789 D50 0.00223 0.00003 0.00000 0.00372 0.00371 0.00595 D51 -2.96487 -0.00003 0.00000 0.00605 0.00615 -2.95872 D52 2.96892 0.00016 0.00000 0.00302 0.00292 2.97183 D53 0.00181 0.00010 0.00000 0.00535 0.00535 0.00716 D54 -1.13008 -0.00034 0.00000 0.00262 0.00287 -1.12721 D55 1.03620 -0.00046 0.00000 0.00225 0.00240 1.03860 D56 3.05227 -0.00054 0.00000 0.00259 0.00275 3.05502 D57 0.58378 0.00055 0.00000 0.01719 0.01722 0.60100 D58 2.75006 0.00043 0.00000 0.01682 0.01676 2.76682 D59 -1.51705 0.00034 0.00000 0.01716 0.01711 -1.49995 D60 -2.92726 -0.00004 0.00000 0.00720 0.00729 -2.91997 D61 -0.76098 -0.00016 0.00000 0.00684 0.00682 -0.75415 D62 1.25509 -0.00024 0.00000 0.00717 0.00717 1.26227 D63 -0.01129 0.00015 0.00000 -0.00973 -0.00972 -0.02100 D64 2.15732 -0.00009 0.00000 -0.00729 -0.00734 2.14998 D65 -2.10006 0.00020 0.00000 -0.00380 -0.00385 -2.10390 D66 -2.17787 -0.00001 0.00000 -0.01042 -0.01036 -2.18823 D67 -0.00926 -0.00025 0.00000 -0.00799 -0.00799 -0.01725 D68 2.01655 0.00003 0.00000 -0.00450 -0.00449 2.01206 D69 2.07209 0.00027 0.00000 -0.00899 -0.00894 2.06316 D70 -2.04249 0.00003 0.00000 -0.00655 -0.00656 -2.04905 D71 -0.01667 0.00031 0.00000 -0.00306 -0.00307 -0.01974 D72 1.16908 0.00010 0.00000 0.00089 0.00063 1.16971 D73 -0.56809 0.00066 0.00000 0.00370 0.00367 -0.56441 D74 2.97378 0.00007 0.00000 -0.00005 -0.00014 2.97364 D75 -0.99577 0.00000 0.00000 -0.00335 -0.00351 -0.99928 D76 -2.73293 0.00057 0.00000 -0.00055 -0.00047 -2.73341 D77 0.80893 -0.00002 0.00000 -0.00430 -0.00429 0.80465 D78 -3.00728 -0.00017 0.00000 -0.00541 -0.00557 -3.01285 D79 1.53874 0.00039 0.00000 -0.00260 -0.00253 1.53621 D80 -1.20258 -0.00020 0.00000 -0.00635 -0.00634 -1.20892 D81 -1.20158 0.00024 0.00000 -0.00835 -0.00811 -1.20968 D82 1.76470 0.00023 0.00000 -0.01059 -0.01045 1.75426 D83 0.59772 -0.00009 0.00000 0.00081 0.00085 0.59857 D84 -2.71918 -0.00010 0.00000 -0.00143 -0.00149 -2.72068 D85 -2.96303 0.00042 0.00000 0.00298 0.00310 -2.95993 D86 0.00325 0.00041 0.00000 0.00074 0.00075 0.00401 Item Value Threshold Converged? Maximum Force 0.006144 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.190063 0.001800 NO RMS Displacement 0.032891 0.001200 NO Predicted change in Energy=-3.870086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616539 -1.120227 -0.227807 2 8 0 -2.253169 0.022468 0.298236 3 6 0 -1.640097 1.158338 -0.268761 4 6 0 -0.502581 0.722450 -1.124548 5 6 0 -0.501835 -0.687305 -1.112417 6 1 0 -0.143105 1.351761 -1.942166 7 1 0 -0.139130 -1.345779 -1.904747 8 8 0 -2.146813 2.234542 0.003930 9 8 0 -2.077611 -2.197647 0.113132 10 6 0 2.095311 -0.708495 -0.685363 11 6 0 1.155244 -1.366775 0.105439 12 6 0 0.768296 -0.782886 1.419997 13 6 0 0.755506 0.740110 1.423354 14 6 0 1.159298 1.341644 0.121955 15 6 0 2.096035 0.688455 -0.680637 16 1 0 2.701674 -1.262688 -1.416088 17 1 0 0.974905 -2.446379 -0.022848 18 1 0 -0.231818 -1.179711 1.744259 19 1 0 -0.256644 1.118369 1.731991 20 1 0 1.004564 2.429718 0.032855 21 1 0 2.697762 1.247032 -1.411953 22 1 0 1.516052 -1.144853 2.180531 23 1 0 1.482205 1.110291 2.200334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409884 0.000000 3 C 2.279055 1.409803 0.000000 4 C 2.332490 2.361959 1.488728 0.000000 5 C 1.487455 2.358154 2.326756 1.409808 0.000000 6 H 3.349741 3.352431 2.253593 1.092591 2.230463 7 H 2.246272 3.345803 3.346633 2.240174 1.092213 8 O 3.404317 2.234100 1.220384 2.502675 3.534031 9 O 1.220516 2.234724 3.405862 3.541121 2.503232 10 C 3.762540 4.517860 4.196653 2.998255 2.632108 11 C 2.802609 3.685709 3.785519 2.937025 2.165817 12 C 2.918303 3.322076 3.524288 3.218054 2.834693 13 C 3.437118 3.291356 2.962614 2.841636 3.169945 14 C 3.726716 3.662818 2.832468 2.167720 2.898219 15 C 4.154466 4.507472 3.788022 2.636478 2.971208 16 H 4.480989 5.398241 5.101833 3.780610 3.268906 17 H 2.918264 4.076611 4.460122 3.665813 2.542097 18 H 2.410401 2.760811 3.391456 3.452764 2.911352 19 H 3.271304 2.691238 2.432806 2.894313 3.378051 20 H 4.420434 4.059323 2.949849 2.554570 3.646467 21 H 5.061552 5.379222 4.486844 3.255761 3.750840 22 H 3.951433 4.371807 4.611399 4.299447 3.889052 23 H 4.524742 4.330630 3.980893 3.891610 4.259352 6 7 8 9 10 6 H 0.000000 7 H 2.697803 0.000000 8 O 2.929409 4.526868 0.000000 9 O 4.534850 2.924931 4.434074 0.000000 10 C 3.291613 2.624072 5.208859 4.502049 0.000000 11 C 3.642642 2.390960 4.887062 3.337927 1.393709 12 C 4.085524 3.492018 4.428089 3.436369 2.489788 13 C 3.536713 4.028344 3.559711 4.286449 2.887944 14 C 2.440687 3.607725 3.426597 4.796273 2.393941 15 C 2.654275 3.260753 4.567359 5.136046 1.396958 16 H 3.899342 2.883722 6.144501 5.104334 1.099439 17 H 4.399954 2.448252 5.626443 3.065650 2.171284 18 H 4.472801 3.653959 4.284049 2.665281 3.397151 19 H 3.683312 4.394507 2.793703 4.114922 3.835717 20 H 2.525835 4.395078 3.157547 5.560463 3.399110 21 H 2.891819 3.874722 5.142937 6.082424 2.171398 22 H 5.097305 4.412425 5.438243 4.277491 2.956230 23 H 4.456483 5.051009 4.388382 5.288776 3.465707 11 12 13 14 15 11 C 0.000000 12 C 1.489537 0.000000 13 C 2.517073 1.523053 0.000000 14 C 2.708473 2.520203 1.489473 0.000000 15 C 2.393109 2.887974 2.495288 1.395810 0.000000 16 H 2.171940 3.465767 3.982612 3.395150 2.171324 17 H 1.102054 2.211718 3.506186 3.795271 3.393641 18 H 2.155149 1.123763 2.182544 3.305194 3.845655 19 H 3.288623 2.182340 1.123737 2.155680 3.397160 20 H 3.800176 3.507251 2.202338 1.102627 2.175403 21 H 3.393203 3.982882 3.473945 2.174557 1.099503 22 H 2.117886 1.126309 2.169062 3.247718 3.447271 23 H 3.260574 2.168573 1.126421 2.115999 2.975689 16 17 18 19 20 16 H 0.000000 17 H 2.514751 0.000000 18 H 4.312778 2.486623 0.000000 19 H 4.932695 4.159759 2.298246 0.000000 20 H 4.314334 4.876505 4.181569 2.489447 0.000000 21 H 2.509726 4.305709 4.942995 4.316185 2.520543 22 H 3.788833 2.615662 1.801832 2.909607 4.201392 23 H 4.494068 4.224901 2.896547 1.800835 2.582053 21 22 23 21 H 0.000000 22 H 4.474762 0.000000 23 H 3.813777 2.255484 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 1.357034 1.177048 -0.246737 2 8 0 2.043343 0.080795 0.314498 3 6 0 1.481412 -1.098402 -0.215855 4 6 0 0.326147 -0.740472 -1.083934 5 6 0 0.263017 0.667551 -1.116254 6 1 0 -0.004725 -1.410542 -1.880981 7 1 0 -0.128076 1.284018 -1.928622 8 8 0 2.035117 -2.141999 0.090174 9 8 0 1.769812 2.284026 0.059650 10 6 0 -2.332734 0.587275 -0.687741 11 6 0 -1.423108 1.311111 0.081067 12 6 0 -1.011354 0.786659 1.413031 13 6 0 -0.931188 -0.733415 1.464390 14 6 0 -1.307323 -1.392966 0.182967 15 6 0 -2.271647 -0.807495 -0.638975 16 1 0 -2.962663 1.090778 -1.435030 17 1 0 -1.290653 2.393053 -0.081356 18 1 0 -0.029940 1.237371 1.723720 19 1 0 0.096555 -1.056602 1.783887 20 1 0 -1.104551 -2.475397 0.128075 21 1 0 -2.847706 -1.414932 -1.351776 22 1 0 -1.774771 1.138994 2.162448 23 1 0 -1.641181 -1.110697 2.253309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210116 0.8810487 0.6763205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7053067450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500203216819E-01 A.U. after 15 cycles Convg = 0.6224D-08 -V/T = 0.9997 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 -0.000775878 0.000927267 -0.000473746 2 8 -0.000915574 0.000008612 -0.000933600 3 6 -0.000322224 0.000577369 -0.000990535 4 6 0.000609793 -0.001884150 0.000863904 5 6 0.000277536 -0.002519111 0.000489545 6 1 -0.000107407 0.000608338 0.000646077 7 1 -0.001003597 0.000798277 -0.001600773 8 8 0.001044120 0.000123441 0.001320646 9 8 0.000198252 -0.000143214 0.000414528 10 6 0.000696231 0.001196573 -0.001618575 11 6 -0.000115683 0.000085769 0.001023309 12 6 -0.000116548 0.000386172 -0.000006085 13 6 0.000449952 -0.000598358 0.000442865 14 6 0.000369897 0.000883317 -0.001031514 15 6 -0.000908467 0.000218419 0.000717542 16 1 0.000069091 0.000049265 -0.000145737 17 1 0.000598583 -0.000341485 0.001098608 18 1 0.000024884 0.000198839 0.000127775 19 1 -0.000159738 -0.000225594 -0.000335036 20 1 0.000222213 -0.000225453 -0.000562827 21 1 0.000267105 0.000021876 0.000436281 22 1 -0.000212130 -0.000238215 -0.000016392 23 1 -0.000190411 0.000092045 0.000133740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519111 RMS 0.000731529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001650782 RMS 0.000417449 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.06814 0.00162 0.00425 0.00737 0.00976 Eigenvalues --- 0.01080 0.01206 0.01553 0.01827 0.02296 Eigenvalues --- 0.02427 0.02795 0.02933 0.02985 0.03208 Eigenvalues --- 0.03443 0.03666 0.03769 0.03916 0.03992 Eigenvalues --- 0.04144 0.04282 0.04315 0.04652 0.05980 Eigenvalues --- 0.06348 0.07485 0.08679 0.08759 0.09864 Eigenvalues --- 0.09985 0.10121 0.10347 0.11108 0.13672 Eigenvalues --- 0.14273 0.15468 0.16956 0.17845 0.23921 Eigenvalues --- 0.29762 0.29967 0.31065 0.31856 0.33073 Eigenvalues --- 0.33380 0.35088 0.36210 0.36815 0.37164 Eigenvalues --- 0.38986 0.40412 0.40708 0.41150 0.43170 Eigenvalues --- 0.45051 0.45684 0.48878 0.60153 0.64637 Eigenvalues --- 0.85001 1.18825 1.196511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 R7 1 0.60629 0.57409 -0.13102 0.12245 -0.11849 D84 D12 D48 D83 D4 1 -0.11788 0.11508 0.11355 -0.10987 -0.10912 RFO step: Lambda0=5.438034263D-07 Lambda=-7.66431389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02258298 RMS(Int)= 0.00048519 Iteration 2 RMS(Cart)= 0.00057516 RMS(Int)= 0.00009570 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00009570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66429 0.00012 0.00000 -0.00064 -0.00056 2.66373 R2 2.81088 0.00028 0.00000 0.00172 0.00174 2.81262 R3 2.30644 0.00017 0.00000 -0.00003 -0.00003 2.30642 R4 2.66414 -0.00001 0.00000 -0.00019 -0.00015 2.66399 R5 2.81329 -0.00014 0.00000 -0.00128 -0.00134 2.81195 R6 2.30619 -0.00003 0.00000 0.00025 0.00025 2.30644 R7 2.66415 0.00031 0.00000 0.00057 0.00049 2.66464 R8 2.06470 -0.00017 0.00000 -0.00014 -0.00014 2.06455 R9 4.09640 -0.00067 0.00000 0.00805 0.00806 4.10446 R10 2.06398 0.00035 0.00000 0.00087 0.00087 2.06485 R11 4.09280 0.00165 0.00000 0.00645 0.00643 4.09923 R12 2.63373 0.00163 0.00000 -0.00052 -0.00049 2.63323 R13 2.63987 -0.00027 0.00000 -0.00018 -0.00008 2.63979 R14 2.07764 0.00011 0.00000 0.00008 0.00008 2.07772 R15 2.81482 0.00007 0.00000 0.00097 0.00090 2.81572 R16 2.08258 0.00011 0.00000 0.00054 0.00054 2.08312 R17 2.87815 -0.00049 0.00000 -0.00212 -0.00222 2.87594 R18 2.12360 -0.00006 0.00000 0.00042 0.00042 2.12402 R19 2.12842 -0.00008 0.00000 -0.00030 -0.00030 2.12811 R20 2.81470 0.00033 0.00000 0.00002 0.00002 2.81472 R21 2.12355 -0.00002 0.00000 0.00054 0.00054 2.12410 R22 2.12863 0.00000 0.00000 -0.00053 -0.00053 2.12809 R23 2.63770 -0.00099 0.00000 -0.00172 -0.00165 2.63605 R24 2.08366 -0.00021 0.00000 -0.00076 -0.00076 2.08291 R25 2.07776 -0.00013 0.00000 -0.00004 -0.00004 2.07772 A1 1.90117 0.00008 0.00000 0.00225 0.00200 1.90317 A2 2.02713 -0.00007 0.00000 -0.00075 -0.00063 2.02650 A3 2.35485 -0.00001 0.00000 -0.00145 -0.00134 2.35351 A4 1.88240 0.00003 0.00000 0.00147 0.00114 1.88354 A5 1.90452 0.00000 0.00000 -0.00078 -0.00126 1.90327 A6 2.02649 -0.00001 0.00000 -0.00039 -0.00034 2.02614 A7 2.35168 0.00002 0.00000 0.00204 0.00209 2.35377 A8 1.86318 0.00021 0.00000 0.00437 0.00421 1.86740 A9 2.10938 -0.00042 0.00000 -0.00758 -0.00757 2.10181 A10 1.74325 -0.00048 0.00000 -0.00258 -0.00261 1.74064 A11 2.19226 0.00036 0.00000 0.00531 0.00543 2.19769 A12 1.85488 0.00103 0.00000 0.01900 0.01896 1.87384 A13 1.58435 -0.00084 0.00000 -0.01964 -0.01971 1.56464 A14 1.87105 -0.00029 0.00000 -0.00376 -0.00385 1.86720 A15 2.09997 0.00038 0.00000 0.00149 0.00096 2.10093 A16 1.71899 0.00070 0.00000 0.01894 0.01903 1.73802 A17 2.21029 -0.00036 0.00000 -0.01182 -0.01174 2.19855 A18 1.89542 -0.00120 0.00000 -0.01884 -0.01885 1.87657 A19 1.53549 0.00112 0.00000 0.02925 0.02916 1.56465 A20 2.06094 -0.00039 0.00000 0.00085 0.00076 2.06170 A21 2.10719 0.00032 0.00000 0.00078 0.00081 2.10800 A22 2.10137 0.00012 0.00000 -0.00042 -0.00039 2.10098 A23 1.61965 0.00008 0.00000 -0.00065 -0.00070 1.61895 A24 1.74621 -0.00002 0.00000 -0.00455 -0.00451 1.74170 A25 1.68774 0.00022 0.00000 0.01558 0.01561 1.70335 A26 2.08384 -0.00012 0.00000 0.00522 0.00517 2.08901 A27 2.10253 0.00037 0.00000 0.00004 0.00006 2.10259 A28 2.03111 -0.00035 0.00000 -0.00912 -0.00914 2.02198 A29 1.97807 -0.00001 0.00000 0.00341 0.00332 1.98139 A30 1.92562 0.00001 0.00000 -0.00163 -0.00160 1.92403 A31 1.87285 0.00007 0.00000 -0.00023 -0.00022 1.87262 A32 1.92303 0.00006 0.00000 -0.00275 -0.00274 1.92030 A33 1.90228 -0.00005 0.00000 0.00283 0.00288 1.90516 A34 1.85722 -0.00008 0.00000 -0.00181 -0.00182 1.85540 A35 1.98192 0.00013 0.00000 -0.00044 -0.00045 1.98147 A36 1.92278 -0.00014 0.00000 -0.00231 -0.00233 1.92045 A37 1.90152 0.00000 0.00000 0.00354 0.00356 1.90508 A38 1.92646 -0.00003 0.00000 -0.00278 -0.00278 1.92367 A39 1.87032 -0.00004 0.00000 0.00289 0.00289 1.87320 A40 1.85564 0.00007 0.00000 -0.00064 -0.00064 1.85500 A41 1.75100 -0.00030 0.00000 -0.01114 -0.01109 1.73991 A42 1.62101 0.00021 0.00000 -0.00257 -0.00266 1.61835 A43 1.69897 -0.00002 0.00000 0.00416 0.00420 1.70317 A44 2.08902 0.00013 0.00000 0.00051 0.00049 2.08951 A45 2.01649 0.00026 0.00000 0.00546 0.00541 2.02190 A46 2.10540 -0.00035 0.00000 -0.00226 -0.00223 2.10317 A47 2.05959 0.00038 0.00000 0.00204 0.00199 2.06158 A48 2.10140 -0.00014 0.00000 0.00009 0.00009 2.10149 A49 2.10830 -0.00022 0.00000 -0.00053 -0.00053 2.10776 D1 0.05469 -0.00024 0.00000 -0.03652 -0.03656 0.01813 D2 -3.07870 -0.00047 0.00000 -0.04176 -0.04177 -3.12047 D3 -0.01963 -0.00003 0.00000 0.00945 0.00948 -0.01015 D4 -2.72132 0.00065 0.00000 0.04116 0.04126 -2.68007 D5 1.94509 -0.00114 0.00000 -0.00459 -0.00461 1.94048 D6 3.11157 0.00026 0.00000 0.01610 0.01609 3.12766 D7 0.40988 0.00094 0.00000 0.04782 0.04787 0.45774 D8 -1.20690 -0.00085 0.00000 0.00206 0.00200 -1.20489 D9 -0.06828 0.00042 0.00000 0.04922 0.04917 -0.01910 D10 3.04427 0.00054 0.00000 0.07415 0.07407 3.11835 D11 0.05598 -0.00044 0.00000 -0.04322 -0.04322 0.01276 D12 2.72010 -0.00003 0.00000 -0.03729 -0.03731 2.68279 D13 -1.87190 -0.00143 0.00000 -0.06416 -0.06410 -1.93599 D14 -3.04889 -0.00058 0.00000 -0.07466 -0.07469 -3.12358 D15 -0.38477 -0.00018 0.00000 -0.06873 -0.06878 -0.45355 D16 1.30642 -0.00158 0.00000 -0.09560 -0.09557 1.21085 D17 -0.02147 0.00028 0.00000 0.01993 0.01993 -0.00155 D18 2.64423 -0.00021 0.00000 -0.00982 -0.00980 2.63443 D19 -1.86284 0.00011 0.00000 0.00791 0.00783 -1.85500 D20 -2.65648 0.00013 0.00000 0.01819 0.01821 -2.63827 D21 0.00922 -0.00037 0.00000 -0.01156 -0.01152 -0.00230 D22 1.78534 -0.00004 0.00000 0.00616 0.00612 1.79146 D23 1.82748 0.00024 0.00000 0.02629 0.02634 1.85382 D24 -1.79001 -0.00026 0.00000 -0.00346 -0.00339 -1.79340 D25 -0.01389 0.00007 0.00000 0.01427 0.01425 0.00036 D26 0.87413 0.00036 0.00000 -0.00287 -0.00308 0.87105 D27 2.98393 0.00050 0.00000 -0.00483 -0.00500 2.97894 D28 -1.18062 0.00017 0.00000 -0.00703 -0.00717 -1.18779 D29 -1.06028 0.00001 0.00000 -0.01229 -0.01236 -1.07264 D30 1.04952 0.00014 0.00000 -0.01425 -0.01428 1.03524 D31 -3.11503 -0.00018 0.00000 -0.01644 -0.01646 -3.13149 D32 2.99536 -0.00031 0.00000 -0.01512 -0.01512 2.98024 D33 -1.17802 -0.00017 0.00000 -0.01708 -0.01704 -1.19506 D34 0.94061 -0.00050 0.00000 -0.01927 -0.01921 0.92139 D35 -2.96900 0.00055 0.00000 -0.01131 -0.01095 -2.97995 D36 -0.86564 0.00044 0.00000 -0.00683 -0.00652 -0.87216 D37 1.20021 0.00013 0.00000 -0.01324 -0.01296 1.18725 D38 -1.02376 0.00018 0.00000 -0.01299 -0.01293 -1.03669 D39 1.07960 0.00006 0.00000 -0.00850 -0.00850 1.07110 D40 -3.13774 -0.00024 0.00000 -0.01492 -0.01494 3.13051 D41 1.21347 -0.00003 0.00000 -0.01816 -0.01829 1.19519 D42 -2.96636 -0.00015 0.00000 -0.01367 -0.01385 -2.98021 D43 -0.90051 -0.00045 0.00000 -0.02009 -0.02029 -0.92080 D44 1.18155 0.00024 0.00000 0.01477 0.01477 1.19632 D45 -0.61936 0.00024 0.00000 0.01949 0.01950 -0.59986 D46 2.91738 0.00060 0.00000 0.03261 0.03262 2.95001 D47 -1.78372 -0.00003 0.00000 0.00714 0.00713 -1.77659 D48 2.69856 -0.00003 0.00000 0.01186 0.01185 2.71041 D49 -0.04789 0.00034 0.00000 0.02498 0.02498 -0.02291 D50 0.00595 -0.00015 0.00000 -0.00558 -0.00559 0.00035 D51 -2.95872 -0.00025 0.00000 -0.01558 -0.01560 -2.97432 D52 2.97183 0.00013 0.00000 0.00215 0.00214 2.97397 D53 0.00716 0.00003 0.00000 -0.00785 -0.00786 -0.00070 D54 -1.12721 -0.00023 0.00000 -0.02308 -0.02301 -1.15022 D55 1.03860 -0.00016 0.00000 -0.02543 -0.02539 1.01321 D56 3.05502 -0.00021 0.00000 -0.02856 -0.02851 3.02652 D57 0.60100 -0.00019 0.00000 -0.02517 -0.02517 0.57583 D58 2.76682 -0.00011 0.00000 -0.02752 -0.02755 2.73926 D59 -1.49995 -0.00016 0.00000 -0.03064 -0.03067 -1.53061 D60 -2.91997 -0.00038 0.00000 -0.03589 -0.03586 -2.95583 D61 -0.75415 -0.00030 0.00000 -0.03824 -0.03824 -0.79239 D62 1.26227 -0.00035 0.00000 -0.04137 -0.04135 1.22091 D63 -0.02100 -0.00010 0.00000 0.01778 0.01778 -0.00322 D64 2.14998 -0.00014 0.00000 0.01198 0.01197 2.16195 D65 -2.10390 -0.00014 0.00000 0.01196 0.01194 -2.09196 D66 -2.18823 -0.00015 0.00000 0.01952 0.01955 -2.16868 D67 -0.01725 -0.00019 0.00000 0.01373 0.01374 -0.00351 D68 2.01206 -0.00018 0.00000 0.01370 0.01370 2.02576 D69 2.06316 -0.00005 0.00000 0.02161 0.02163 2.08478 D70 -2.04905 -0.00009 0.00000 0.01582 0.01582 -2.03323 D71 -0.01974 -0.00009 0.00000 0.01579 0.01578 -0.00396 D72 1.16971 0.00010 0.00000 -0.01538 -0.01544 1.15427 D73 -0.56441 0.00000 0.00000 -0.00570 -0.00571 -0.57012 D74 2.97364 -0.00001 0.00000 -0.01491 -0.01496 2.95868 D75 -0.99928 0.00020 0.00000 -0.00983 -0.00986 -1.00915 D76 -2.73341 0.00010 0.00000 -0.00016 -0.00014 -2.73354 D77 0.80465 0.00009 0.00000 -0.00936 -0.00939 0.79526 D78 -3.01285 0.00015 0.00000 -0.00924 -0.00927 -3.02212 D79 1.53621 0.00006 0.00000 0.00043 0.00046 1.53667 D80 -1.20892 0.00004 0.00000 -0.00877 -0.00879 -1.21771 D81 -1.20968 0.00020 0.00000 0.01350 0.01349 -1.19619 D82 1.75426 0.00031 0.00000 0.02361 0.02360 1.77785 D83 0.59857 -0.00001 0.00000 -0.00093 -0.00094 0.59763 D84 -2.72068 0.00010 0.00000 0.00917 0.00917 -2.71150 D85 -2.95993 0.00016 0.00000 0.01055 0.01053 -2.94940 D86 0.00401 0.00027 0.00000 0.02066 0.02064 0.02465 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.151884 0.001800 NO RMS Displacement 0.022613 0.001200 NO Predicted change in Energy=-4.085846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635708 -1.138377 -0.250988 2 8 0 -2.284423 0.001858 0.264728 3 6 0 -1.633628 1.141320 -0.250456 4 6 0 -0.502615 0.705849 -1.113810 5 6 0 -0.504519 -0.704214 -1.115379 6 1 0 -0.145453 1.347172 -1.922963 7 1 0 -0.151121 -1.345551 -1.926386 8 8 0 -2.095307 2.220415 0.084303 9 8 0 -2.097570 -2.217051 0.084830 10 6 0 2.094624 -0.705727 -0.688014 11 6 0 1.159814 -1.360840 0.111144 12 6 0 0.761052 -0.767121 1.418288 13 6 0 0.763077 0.754757 1.420100 14 6 0 1.167474 1.350412 0.116175 15 6 0 2.098969 0.691180 -0.686059 16 1 0 2.699489 -1.262586 -1.418020 17 1 0 0.998227 -2.446283 0.006977 18 1 0 -0.248991 -1.151030 1.727753 19 1 0 -0.247003 1.140797 1.726926 20 1 0 1.011668 2.436896 0.015270 21 1 0 2.707619 1.246797 -1.413863 22 1 0 1.490940 -1.138578 2.191267 23 1 0 1.490897 1.122339 2.196857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409586 0.000000 3 C 2.279698 1.409724 0.000000 4 C 2.330136 2.360257 1.488021 0.000000 5 C 1.488374 2.360359 2.330016 1.410065 0.000000 6 H 3.345790 3.342313 2.248182 1.092514 2.233675 7 H 2.248083 3.341777 3.345309 2.234294 1.092673 8 O 3.406631 2.233901 1.220515 2.503209 3.538827 9 O 1.220503 2.234018 3.406804 3.538921 2.503395 10 C 3.780681 4.537009 4.183647 2.986552 2.634044 11 C 2.827644 3.707196 3.767609 2.921538 2.169221 12 C 2.944278 3.346185 3.487312 3.190300 2.832860 13 C 3.482910 3.344996 2.946928 2.832855 3.188111 14 C 3.766525 3.708944 2.832722 2.171985 2.921263 15 C 4.181432 4.537983 3.784793 2.636555 2.984893 16 H 4.491249 5.410161 5.090960 3.771040 3.266349 17 H 2.952080 4.103124 4.456886 3.666692 2.559831 18 H 2.416311 2.759090 3.329475 3.403940 2.889349 19 H 3.321939 2.754321 2.415113 2.885186 3.398394 20 H 4.456688 4.105589 2.957486 2.562108 3.666574 21 H 5.089776 5.411842 4.495673 3.269290 3.770062 22 H 3.967435 4.389250 4.574153 4.277816 3.886443 23 H 4.569293 4.386529 3.968924 3.886910 4.276551 6 7 8 9 10 6 H 0.000000 7 H 2.692731 0.000000 8 O 2.931485 4.531980 0.000000 9 O 4.532734 2.931410 4.437467 0.000000 10 C 3.279853 2.643163 5.168588 4.522817 0.000000 11 C 3.629688 2.422873 4.839619 3.368135 1.393447 12 C 4.056593 3.514753 4.343233 3.471618 2.493730 13 C 3.514605 4.055369 3.478917 4.335653 2.889667 14 C 2.425257 3.630284 3.376931 4.836144 2.394584 15 C 2.645314 3.278656 4.530339 5.163624 1.396915 16 H 3.893520 2.896773 6.113783 5.116769 1.099483 17 H 4.407150 2.504098 5.599465 3.105248 2.171321 18 H 4.424868 3.660621 4.180485 2.693110 3.395107 19 H 3.657129 4.420159 2.698150 4.170878 3.837291 20 H 2.506626 4.407835 3.115273 5.597448 3.397570 21 H 2.899875 3.892987 5.124503 6.110169 2.171399 22 H 5.077758 4.437823 5.346335 4.298556 2.973559 23 H 4.438593 5.078172 4.304592 5.337534 3.468255 11 12 13 14 15 11 C 0.000000 12 C 1.490013 0.000000 13 C 2.519229 1.521880 0.000000 14 C 2.711267 2.518854 1.489484 0.000000 15 C 2.393392 2.888760 2.494905 1.394937 0.000000 16 H 2.172232 3.470974 3.984255 3.395377 2.171081 17 H 1.102338 2.206272 3.506975 3.802034 3.396410 18 H 2.154571 1.123985 2.179669 3.295568 3.838377 19 H 3.293641 2.179813 1.124025 2.153881 3.395326 20 H 3.801833 3.506707 2.205660 1.102227 2.172927 21 H 3.394277 3.983224 3.471987 2.173430 1.099484 22 H 2.118008 1.126150 2.170070 3.256641 3.463628 23 H 3.259753 2.170000 1.126139 2.117984 2.977726 16 17 18 19 20 16 H 0.000000 17 H 2.515163 0.000000 18 H 4.312988 2.488836 0.000000 19 H 4.934445 4.168449 2.291828 0.000000 20 H 4.311522 4.883205 4.170740 2.488754 0.000000 21 H 2.509400 4.310412 4.935673 4.313420 2.516944 22 H 3.808270 2.593064 1.800655 2.903723 4.212919 23 H 4.496209 4.215846 2.900943 1.800409 2.591726 21 22 23 21 H 0.000000 22 H 4.490801 0.000000 23 H 3.812244 2.260924 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 1.421672 1.142282 -0.238110 2 8 0 2.076651 0.004881 0.275944 3 6 0 1.429361 -1.137403 -0.237403 4 6 0 0.294173 -0.706856 -1.097744 5 6 0 0.290033 0.703203 -1.099422 6 1 0 -0.062413 -1.349772 -1.905885 7 1 0 -0.068290 1.342950 -1.909523 8 8 0 1.896557 -2.214481 0.096193 9 8 0 1.879809 2.222953 0.096384 10 6 0 -2.307934 0.693617 -0.665067 11 6 0 -1.373793 1.352797 0.131524 12 6 0 -0.968977 0.760904 1.437635 13 6 0 -0.964477 -0.760968 1.439565 14 6 0 -1.369824 -1.358462 0.136777 15 6 0 -2.306289 -0.703295 -0.662996 16 1 0 -2.917140 1.247817 -1.393484 17 1 0 -1.217139 2.438914 0.026843 18 1 0 0.040240 1.149164 1.744354 19 1 0 0.048070 -1.142651 1.743702 20 1 0 -1.209637 -2.444277 0.035534 21 1 0 -2.914509 -1.261578 -1.389120 22 1 0 -1.698368 1.129297 2.212548 23 1 0 -1.688623 -1.131598 2.218305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203176 0.8802813 0.6750038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5270674491 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504162255460E-01 A.U. after 15 cycles Convg = 0.9583D-08 -V/T = 0.9997 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 0.000045213 0.000094536 -0.000051409 2 8 -0.000045934 -0.000006482 -0.000041098 3 6 -0.000021939 -0.000007698 0.000046570 4 6 0.000122188 -0.000114734 -0.000156248 5 6 -0.000214789 -0.000132151 -0.000061794 6 1 0.000058156 0.000108091 0.000048913 7 1 0.000034529 0.000021887 0.000040940 8 8 0.000071876 0.000016261 0.000076310 9 8 -0.000000239 -0.000035705 0.000043246 10 6 0.000622062 0.000662765 -0.000551572 11 6 -0.000598047 -0.000474930 0.000721740 12 6 0.000006049 -0.000181051 -0.000084632 13 6 -0.000003253 0.000055672 0.000098726 14 6 0.000401028 -0.000363900 -0.000655787 15 6 -0.000405874 0.000398257 0.000499730 16 1 0.000015611 -0.000002882 -0.000051350 17 1 -0.000051508 0.000022472 0.000030847 18 1 -0.000000631 -0.000009736 0.000019790 19 1 -0.000014826 -0.000009691 0.000050943 20 1 0.000037314 -0.000028855 -0.000068824 21 1 -0.000060620 -0.000013644 -0.000002360 22 1 -0.000016127 -0.000013223 0.000022892 23 1 0.000019760 0.000014741 0.000024427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721740 RMS 0.000234134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000918463 RMS 0.000107213 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.06800 0.00151 0.00365 0.00665 0.00940 Eigenvalues --- 0.01090 0.01247 0.01556 0.01801 0.02299 Eigenvalues --- 0.02447 0.02793 0.02912 0.02996 0.03220 Eigenvalues --- 0.03458 0.03696 0.03769 0.03908 0.03993 Eigenvalues --- 0.04150 0.04239 0.04334 0.04686 0.06006 Eigenvalues --- 0.06478 0.07494 0.08680 0.08769 0.09865 Eigenvalues --- 0.09995 0.10162 0.10358 0.11131 0.13713 Eigenvalues --- 0.14268 0.15477 0.16964 0.17857 0.23983 Eigenvalues --- 0.29777 0.30015 0.31094 0.31862 0.33078 Eigenvalues --- 0.33405 0.35094 0.36291 0.36901 0.37170 Eigenvalues --- 0.39083 0.40412 0.40709 0.41181 0.43253 Eigenvalues --- 0.45052 0.47076 0.49095 0.60233 0.64671 Eigenvalues --- 0.85101 1.18830 1.196561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 R7 1 0.60707 0.57374 -0.13114 0.12122 -0.11920 D84 D12 D48 D83 D4 1 -0.11704 0.11514 0.11114 -0.11062 -0.10949 RFO step: Lambda0=7.456935763D-11 Lambda=-7.93114139D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227539 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66373 0.00000 0.00000 0.00002 0.00002 2.66375 R2 2.81262 -0.00005 0.00000 -0.00031 -0.00031 2.81231 R3 2.30642 0.00004 0.00000 0.00006 0.00006 2.30648 R4 2.66399 0.00000 0.00000 -0.00021 -0.00021 2.66379 R5 2.81195 0.00004 0.00000 0.00022 0.00022 2.81218 R6 2.30644 0.00001 0.00000 0.00003 0.00003 2.30647 R7 2.66464 0.00003 0.00000 0.00008 0.00008 2.66472 R8 2.06455 0.00005 0.00000 0.00009 0.00009 2.06464 R9 4.10446 -0.00007 0.00000 -0.00234 -0.00234 4.10212 R10 2.06485 -0.00003 0.00000 -0.00023 -0.00023 2.06462 R11 4.09923 0.00007 0.00000 0.00170 0.00170 4.10094 R12 2.63323 0.00092 0.00000 0.00202 0.00202 2.63526 R13 2.63979 -0.00009 0.00000 -0.00038 -0.00038 2.63941 R14 2.07772 0.00004 0.00000 0.00002 0.00002 2.07774 R15 2.81572 -0.00014 0.00000 -0.00039 -0.00038 2.81533 R16 2.08312 -0.00002 0.00000 -0.00015 -0.00015 2.08297 R17 2.87594 0.00011 0.00000 0.00030 0.00030 2.87624 R18 2.12402 0.00001 0.00000 0.00011 0.00011 2.12413 R19 2.12811 0.00001 0.00000 0.00003 0.00003 2.12815 R20 2.81472 0.00024 0.00000 0.00061 0.00061 2.81533 R21 2.12410 0.00002 0.00000 -0.00002 -0.00002 2.12408 R22 2.12809 0.00003 0.00000 0.00009 0.00009 2.12819 R23 2.63605 -0.00070 0.00000 -0.00133 -0.00133 2.63472 R24 2.08291 -0.00003 0.00000 0.00003 0.00003 2.08294 R25 2.07772 -0.00004 0.00000 0.00001 0.00001 2.07773 A1 1.90317 0.00000 0.00000 0.00021 0.00021 1.90339 A2 2.02650 -0.00001 0.00000 -0.00018 -0.00018 2.02632 A3 2.35351 0.00001 0.00000 -0.00003 -0.00003 2.35348 A4 1.88354 -0.00001 0.00000 -0.00008 -0.00008 1.88346 A5 1.90327 0.00002 0.00000 0.00004 0.00004 1.90330 A6 2.02614 0.00001 0.00000 0.00016 0.00016 2.02630 A7 2.35377 -0.00003 0.00000 -0.00020 -0.00020 2.35357 A8 1.86740 -0.00006 0.00000 -0.00005 -0.00005 1.86734 A9 2.10181 0.00000 0.00000 -0.00019 -0.00019 2.10162 A10 1.74064 -0.00001 0.00000 -0.00232 -0.00232 1.73832 A11 2.19769 0.00009 0.00000 0.00126 0.00126 2.19895 A12 1.87384 0.00007 0.00000 0.00152 0.00152 1.87537 A13 1.56464 -0.00011 0.00000 -0.00131 -0.00131 1.56332 A14 1.86720 0.00004 0.00000 -0.00007 -0.00007 1.86713 A15 2.10093 0.00002 0.00000 0.00091 0.00091 2.10185 A16 1.73802 -0.00004 0.00000 0.00004 0.00004 1.73806 A17 2.19855 -0.00004 0.00000 -0.00007 -0.00007 2.19849 A18 1.87657 -0.00006 0.00000 -0.00169 -0.00169 1.87488 A19 1.56465 0.00007 0.00000 0.00020 0.00020 1.56485 A20 2.06170 -0.00013 0.00000 -0.00025 -0.00025 2.06144 A21 2.10800 0.00009 0.00000 -0.00026 -0.00026 2.10774 A22 2.10098 0.00004 0.00000 0.00045 0.00045 2.10143 A23 1.61895 -0.00013 0.00000 -0.00032 -0.00032 1.61862 A24 1.74170 0.00012 0.00000 -0.00007 -0.00007 1.74164 A25 1.70335 -0.00001 0.00000 -0.00093 -0.00093 1.70241 A26 2.08901 -0.00008 0.00000 0.00034 0.00034 2.08935 A27 2.10259 0.00012 0.00000 0.00049 0.00049 2.10307 A28 2.02198 -0.00003 0.00000 -0.00029 -0.00029 2.02168 A29 1.98139 -0.00009 0.00000 -0.00016 -0.00016 1.98123 A30 1.92403 0.00001 0.00000 0.00003 0.00003 1.92406 A31 1.87262 0.00005 0.00000 0.00055 0.00055 1.87318 A32 1.92030 0.00004 0.00000 0.00006 0.00006 1.92035 A33 1.90516 0.00001 0.00000 0.00002 0.00002 1.90518 A34 1.85540 -0.00003 0.00000 -0.00052 -0.00052 1.85488 A35 1.98147 0.00004 0.00000 -0.00028 -0.00029 1.98118 A36 1.92045 -0.00007 0.00000 -0.00006 -0.00006 1.92039 A37 1.90508 0.00003 0.00000 0.00003 0.00003 1.90511 A38 1.92367 0.00004 0.00000 0.00063 0.00063 1.92430 A39 1.87320 -0.00004 0.00000 -0.00043 -0.00043 1.87277 A40 1.85500 0.00000 0.00000 0.00013 0.00013 1.85513 A41 1.73991 -0.00002 0.00000 0.00209 0.00209 1.74200 A42 1.61835 0.00005 0.00000 0.00007 0.00008 1.61843 A43 1.70317 -0.00002 0.00000 -0.00102 -0.00102 1.70215 A44 2.08951 0.00010 0.00000 -0.00049 -0.00049 2.08902 A45 2.02190 0.00001 0.00000 0.00043 0.00043 2.02233 A46 2.10317 -0.00012 0.00000 -0.00040 -0.00040 2.10277 A47 2.06158 0.00014 0.00000 -0.00005 -0.00005 2.06152 A48 2.10149 -0.00006 0.00000 -0.00027 -0.00027 2.10123 A49 2.10776 -0.00008 0.00000 0.00009 0.00009 2.10785 D1 0.01813 -0.00002 0.00000 -0.00168 -0.00168 0.01646 D2 -3.12047 -0.00005 0.00000 -0.00257 -0.00257 -3.12305 D3 -0.01015 0.00000 0.00000 -0.00002 -0.00002 -0.01016 D4 -2.68007 -0.00002 0.00000 -0.00140 -0.00140 -2.68147 D5 1.94048 -0.00008 0.00000 -0.00187 -0.00187 1.93862 D6 3.12766 0.00004 0.00000 0.00112 0.00112 3.12878 D7 0.45774 0.00002 0.00000 -0.00027 -0.00027 0.45748 D8 -1.20489 -0.00004 0.00000 -0.00073 -0.00073 -1.20562 D9 -0.01910 0.00004 0.00000 0.00268 0.00268 -0.01642 D10 3.11835 0.00005 0.00000 0.00383 0.00383 3.12217 D11 0.01276 -0.00004 0.00000 -0.00270 -0.00270 0.01006 D12 2.68279 0.00005 0.00000 -0.00042 -0.00042 2.68237 D13 -1.93599 -0.00009 0.00000 -0.00342 -0.00342 -1.93941 D14 -3.12358 -0.00006 0.00000 -0.00415 -0.00415 -3.12773 D15 -0.45355 0.00003 0.00000 -0.00187 -0.00187 -0.45542 D16 1.21085 -0.00011 0.00000 -0.00487 -0.00487 1.20598 D17 -0.00155 0.00003 0.00000 0.00161 0.00161 0.00006 D18 2.63443 0.00007 0.00000 0.00343 0.00343 2.63786 D19 -1.85500 0.00008 0.00000 0.00229 0.00229 -1.85272 D20 -2.63827 -0.00003 0.00000 -0.00030 -0.00030 -2.63857 D21 -0.00230 0.00001 0.00000 0.00153 0.00153 -0.00077 D22 1.79146 0.00003 0.00000 0.00038 0.00038 1.79184 D23 1.85382 0.00002 0.00000 -0.00040 -0.00040 1.85341 D24 -1.79340 0.00006 0.00000 0.00142 0.00142 -1.79197 D25 0.00036 0.00007 0.00000 0.00028 0.00028 0.00064 D26 0.87105 -0.00002 0.00000 0.00011 0.00010 0.87116 D27 2.97894 0.00009 0.00000 -0.00005 -0.00005 2.97889 D28 -1.18779 -0.00002 0.00000 -0.00058 -0.00058 -1.18838 D29 -1.07264 0.00003 0.00000 0.00063 0.00063 -1.07201 D30 1.03524 0.00014 0.00000 0.00048 0.00048 1.03572 D31 -3.13149 0.00002 0.00000 -0.00006 -0.00006 -3.13155 D32 2.98024 -0.00005 0.00000 -0.00057 -0.00056 2.97968 D33 -1.19506 0.00007 0.00000 -0.00072 -0.00072 -1.19578 D34 0.92139 -0.00005 0.00000 -0.00125 -0.00125 0.92014 D35 -2.97995 0.00011 0.00000 0.00059 0.00059 -2.97936 D36 -0.87216 0.00002 0.00000 0.00086 0.00086 -0.87131 D37 1.18725 0.00001 0.00000 0.00028 0.00028 1.18753 D38 -1.03669 0.00012 0.00000 0.00001 0.00001 -1.03668 D39 1.07110 0.00003 0.00000 0.00028 0.00028 1.07137 D40 3.13051 0.00002 0.00000 -0.00029 -0.00029 3.13021 D41 1.19519 0.00009 0.00000 -0.00038 -0.00038 1.19481 D42 -2.98021 0.00000 0.00000 -0.00012 -0.00012 -2.98033 D43 -0.92080 -0.00001 0.00000 -0.00069 -0.00069 -0.92149 D44 1.19632 0.00003 0.00000 0.00026 0.00026 1.19659 D45 -0.59986 -0.00002 0.00000 0.00047 0.00047 -0.59939 D46 2.95001 -0.00004 0.00000 -0.00095 -0.00095 2.94906 D47 -1.77659 0.00005 0.00000 0.00060 0.00060 -1.77599 D48 2.71041 0.00000 0.00000 0.00080 0.00080 2.71121 D49 -0.02291 -0.00002 0.00000 -0.00062 -0.00062 -0.02352 D50 0.00035 -0.00001 0.00000 0.00005 0.00005 0.00040 D51 -2.97432 0.00002 0.00000 0.00159 0.00159 -2.97273 D52 2.97397 -0.00002 0.00000 -0.00035 -0.00035 2.97362 D53 -0.00070 0.00000 0.00000 0.00119 0.00119 0.00049 D54 -1.15022 0.00003 0.00000 -0.00327 -0.00327 -1.15349 D55 1.01321 0.00003 0.00000 -0.00329 -0.00329 1.00992 D56 3.02652 0.00004 0.00000 -0.00358 -0.00358 3.02294 D57 0.57583 -0.00006 0.00000 -0.00360 -0.00360 0.57223 D58 2.73926 -0.00006 0.00000 -0.00362 -0.00362 2.73565 D59 -1.53061 -0.00006 0.00000 -0.00391 -0.00391 -1.53452 D60 -2.95583 -0.00001 0.00000 -0.00207 -0.00207 -2.95790 D61 -0.79239 -0.00001 0.00000 -0.00209 -0.00209 -0.79448 D62 1.22091 -0.00001 0.00000 -0.00238 -0.00238 1.21853 D63 -0.00322 -0.00004 0.00000 0.00527 0.00527 0.00205 D64 2.16195 0.00000 0.00000 0.00584 0.00584 2.16779 D65 -2.09196 -0.00003 0.00000 0.00598 0.00598 -2.08598 D66 -2.16868 -0.00002 0.00000 0.00530 0.00530 -2.16338 D67 -0.00351 0.00001 0.00000 0.00587 0.00587 0.00236 D68 2.02576 -0.00002 0.00000 0.00601 0.00601 2.03178 D69 2.08478 -0.00002 0.00000 0.00588 0.00588 2.09067 D70 -2.03323 0.00001 0.00000 0.00645 0.00645 -2.02678 D71 -0.00396 -0.00001 0.00000 0.00659 0.00659 0.00264 D72 1.15427 -0.00001 0.00000 -0.00402 -0.00402 1.15025 D73 -0.57012 -0.00009 0.00000 -0.00525 -0.00525 -0.57537 D74 2.95868 -0.00004 0.00000 -0.00394 -0.00394 2.95474 D75 -1.00915 0.00002 0.00000 -0.00422 -0.00422 -1.01336 D76 -2.73354 -0.00006 0.00000 -0.00544 -0.00544 -2.73899 D77 0.79526 -0.00001 0.00000 -0.00413 -0.00413 0.79113 D78 -3.02212 0.00002 0.00000 -0.00446 -0.00446 -3.02658 D79 1.53667 -0.00006 0.00000 -0.00569 -0.00569 1.53098 D80 -1.21771 -0.00001 0.00000 -0.00438 -0.00438 -1.22209 D81 -1.19619 -0.00001 0.00000 -0.00016 -0.00016 -1.19635 D82 1.77785 -0.00003 0.00000 -0.00174 -0.00174 1.77611 D83 0.59763 0.00002 0.00000 0.00224 0.00224 0.59987 D84 -2.71150 0.00000 0.00000 0.00066 0.00065 -2.71085 D85 -2.94940 0.00000 0.00000 0.00105 0.00105 -2.94835 D86 0.02465 -0.00002 0.00000 -0.00053 -0.00053 0.02412 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.009916 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-3.965504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636222 -1.139441 -0.252708 2 8 0 -2.284522 0.000853 0.263429 3 6 0 -1.631753 1.140103 -0.249423 4 6 0 -0.502133 0.704373 -1.114673 5 6 0 -0.504786 -0.705732 -1.116725 6 1 0 -0.144590 1.346924 -1.922744 7 1 0 -0.150161 -1.346852 -1.927204 8 8 0 -2.090060 2.219468 0.089136 9 8 0 -2.098161 -2.218002 0.083486 10 6 0 2.095086 -0.704411 -0.687600 11 6 0 1.159782 -1.360433 0.112100 12 6 0 0.759232 -0.766564 1.418397 13 6 0 0.764159 0.755465 1.420583 14 6 0 1.165894 1.350421 0.115147 15 6 0 2.097950 0.692299 -0.686121 16 1 0 2.700406 -1.261313 -1.417211 17 1 0 0.998186 -2.445819 0.008188 18 1 0 -0.252279 -1.148697 1.725465 19 1 0 -0.244093 1.143277 1.731128 20 1 0 1.008529 2.436566 0.012840 21 1 0 2.705263 1.248065 -1.414937 22 1 0 1.486194 -1.139624 2.193385 23 1 0 1.495588 1.121509 2.194742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409595 0.000000 3 C 2.279550 1.409615 0.000000 4 C 2.329977 2.360300 1.488140 0.000000 5 C 1.488212 2.360412 2.330102 1.410109 0.000000 6 H 3.346042 3.342241 2.248207 1.092560 2.234459 7 H 2.248407 3.342256 3.345894 2.234192 1.092552 8 O 3.406625 2.233931 1.220531 2.503234 3.538924 9 O 1.220536 2.233926 3.406645 3.538809 2.503260 10 C 3.781672 4.536829 4.181335 2.985400 2.635049 11 C 2.828350 3.706646 3.765109 2.920678 2.170122 12 C 2.944458 3.344745 3.483362 3.189223 2.833423 13 C 3.486029 3.347073 2.945719 2.834366 3.191120 14 C 3.766508 3.707923 2.829130 2.170749 2.921719 15 C 4.181765 4.537158 3.781788 2.635191 2.985656 16 H 4.491911 5.409909 5.089021 3.769842 3.266836 17 H 2.952084 4.102137 4.454412 3.665445 2.559738 18 H 2.414240 2.754818 3.322911 3.400394 2.887563 19 H 3.329329 2.760910 2.418304 2.890987 3.405446 20 H 4.455676 4.103618 2.953081 2.560054 3.666070 21 H 5.089151 5.410213 4.492192 3.266979 3.769704 22 H 3.966467 4.386766 4.570128 4.277502 3.887042 23 H 4.572761 4.390338 3.969200 3.888074 4.278564 6 7 8 9 10 6 H 0.000000 7 H 2.693786 0.000000 8 O 2.931526 4.532932 0.000000 9 O 4.533222 2.931975 4.437481 0.000000 10 C 3.278675 2.643952 5.164091 4.524252 0.000000 11 C 3.629293 2.423818 4.835048 3.369041 1.394518 12 C 4.055485 3.515220 4.336103 3.471794 2.494713 13 C 3.514752 4.057511 3.473128 4.338457 2.889125 14 C 2.422887 3.630217 3.370038 4.836187 2.393770 15 C 2.643247 3.279089 4.524676 5.164251 1.396714 16 H 3.892617 2.897092 6.110112 5.117967 1.099492 17 H 4.406738 2.504430 5.595419 3.105630 2.172513 18 H 4.421443 3.659465 4.171276 2.691986 3.395644 19 H 3.660896 4.426393 2.694794 4.177379 3.838744 20 H 2.502696 4.406879 3.107121 5.596563 3.396610 21 H 2.896429 3.892230 5.118689 6.109973 2.171059 22 H 5.077884 4.438452 5.338629 4.296764 2.976615 23 H 4.437869 5.078556 4.300693 5.340858 3.464285 11 12 13 14 15 11 C 0.000000 12 C 1.489810 0.000000 13 C 2.519062 1.522039 0.000000 14 C 2.710863 2.519020 1.489807 0.000000 15 C 2.393956 2.889541 2.494232 1.394232 0.000000 16 H 2.173049 3.471831 3.983657 3.394701 2.171185 17 H 1.102258 2.205830 3.506829 3.801448 3.396959 18 H 2.154459 1.124042 2.179893 3.293923 3.837785 19 H 3.295555 2.179898 1.124015 2.154616 3.395827 20 H 3.801307 3.506820 2.206254 1.102245 2.172062 21 H 3.394793 3.984163 3.471414 2.172853 1.099490 22 H 2.118266 1.126168 2.170236 3.259139 3.467239 23 H 3.257330 2.170196 1.126188 2.117973 2.974295 16 17 18 19 20 16 H 0.000000 17 H 2.516420 0.000000 18 H 4.313635 2.489022 0.000000 19 H 4.936007 4.170539 2.291996 0.000000 20 H 4.310662 4.882399 4.168553 2.488810 0.000000 21 H 2.509383 4.310937 4.934942 4.313631 2.515947 22 H 3.811236 2.592178 1.800367 2.901588 4.215695 23 H 4.491728 4.213580 2.903290 1.800529 2.593704 21 22 23 21 H 0.000000 22 H 4.495240 0.000000 23 H 3.809083 2.261153 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 -1.425807 -1.139200 -0.238343 2 8 0 -2.077059 0.000993 0.274287 3 6 0 -1.424330 1.140349 -0.238380 4 6 0 -0.291693 0.704841 -1.099789 5 6 0 -0.292495 -0.705268 -1.099785 6 1 0 0.067299 1.346682 -1.907782 7 1 0 0.065265 -1.347104 -1.908317 8 8 0 -1.885006 2.219605 0.097300 9 8 0 -1.887285 -2.217875 0.098118 10 6 0 2.306147 -0.699908 -0.663300 11 6 0 1.369438 -1.355990 0.134707 12 6 0 0.964410 -0.760742 1.438994 13 6 0 0.967340 0.761294 1.438967 14 6 0 1.371995 1.354871 0.133806 15 6 0 2.307178 0.696805 -0.663856 16 1 0 2.914260 -1.257079 -1.390378 17 1 0 1.209558 -2.441738 0.031925 18 1 0 -0.047466 -1.143754 1.743754 19 1 0 -0.042295 1.148235 1.746087 20 1 0 1.213499 2.440659 0.029464 21 1 0 2.915827 1.252304 -1.391761 22 1 0 1.689661 -1.131717 2.216583 23 1 0 1.696092 1.129426 2.214658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201082 0.8808165 0.6754097 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5600915662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504194997339E-01 A.U. after 19 cycles Convg = 0.4468D-08 -V/T = 0.9997 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 0.000011202 -0.000061211 -0.000000946 2 8 -0.000011432 -0.000006661 0.000005221 3 6 -0.000022393 0.000027423 -0.000038689 4 6 0.000028246 0.000010352 0.000003406 5 6 -0.000019706 0.000093995 -0.000002427 6 1 -0.000023161 -0.000005230 -0.000027014 7 1 0.000005804 -0.000036342 0.000008660 8 8 0.000018995 0.000013601 0.000033663 9 8 -0.000010376 -0.000009649 -0.000005936 10 6 -0.000097705 -0.000167170 0.000126038 11 6 0.000061000 0.000040983 -0.000048564 12 6 0.000028007 -0.000019515 -0.000022990 13 6 0.000016200 0.000047144 -0.000033305 14 6 -0.000111926 0.000067273 0.000099922 15 6 0.000086207 -0.000022745 -0.000078357 16 1 -0.000011021 0.000006247 0.000003161 17 1 0.000034310 0.000003449 -0.000026036 18 1 0.000015634 0.000003949 0.000016089 19 1 -0.000002539 -0.000005176 -0.000030305 20 1 0.000009639 0.000006351 0.000033211 21 1 0.000002999 0.000004584 -0.000004379 22 1 0.000007577 0.000004858 -0.000014291 23 1 -0.000015562 0.000003493 0.000003869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167170 RMS 0.000044152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161063 RMS 0.000021323 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.06799 0.00132 0.00387 0.00738 0.00985 Eigenvalues --- 0.01091 0.01268 0.01572 0.01830 0.02298 Eigenvalues --- 0.02434 0.02796 0.02889 0.02991 0.03214 Eigenvalues --- 0.03469 0.03707 0.03769 0.03914 0.03993 Eigenvalues --- 0.04163 0.04220 0.04339 0.04680 0.06015 Eigenvalues --- 0.06504 0.07499 0.08679 0.08776 0.09860 Eigenvalues --- 0.09993 0.10162 0.10352 0.11133 0.13722 Eigenvalues --- 0.14269 0.15474 0.16963 0.17871 0.24005 Eigenvalues --- 0.29778 0.30021 0.31104 0.31860 0.33080 Eigenvalues --- 0.33415 0.35109 0.36306 0.36933 0.37167 Eigenvalues --- 0.39118 0.40412 0.40709 0.41185 0.43272 Eigenvalues --- 0.45053 0.47567 0.49341 0.60270 0.64669 Eigenvalues --- 0.85154 1.18830 1.196571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 R7 1 0.60675 0.57420 -0.13207 0.12171 -0.11945 D12 D84 D48 D4 D83 1 0.11573 -0.11523 0.11018 -0.10928 -0.10922 RFO step: Lambda0=1.327460896D-08 Lambda=-7.20815181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076650 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66375 0.00002 0.00000 0.00006 0.00006 2.66381 R2 2.81231 0.00001 0.00000 -0.00003 -0.00003 2.81228 R3 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R4 2.66379 0.00003 0.00000 0.00003 0.00003 2.66382 R5 2.81218 0.00001 0.00000 0.00009 0.00009 2.81227 R6 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R7 2.66472 0.00002 0.00000 -0.00004 -0.00004 2.66468 R8 2.06464 0.00001 0.00000 0.00004 0.00004 2.06468 R9 4.10212 0.00001 0.00000 -0.00038 -0.00038 4.10174 R10 2.06462 0.00002 0.00000 0.00005 0.00005 2.06467 R11 4.10094 0.00003 0.00000 0.00030 0.00030 4.10124 R12 2.63526 -0.00016 0.00000 -0.00030 -0.00030 2.63496 R13 2.63941 0.00007 0.00000 0.00002 0.00002 2.63943 R14 2.07774 -0.00001 0.00000 0.00000 0.00000 2.07773 R15 2.81533 -0.00001 0.00000 -0.00010 -0.00010 2.81524 R16 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R17 2.87624 0.00003 0.00000 -0.00001 -0.00001 2.87623 R18 2.12413 -0.00001 0.00000 -0.00004 -0.00004 2.12410 R19 2.12815 -0.00001 0.00000 0.00001 0.00001 2.12815 R20 2.81533 -0.00007 0.00000 -0.00005 -0.00005 2.81528 R21 2.12408 -0.00001 0.00000 0.00001 0.00001 2.12409 R22 2.12819 -0.00001 0.00000 -0.00003 -0.00003 2.12816 R23 2.63472 0.00012 0.00000 0.00035 0.00035 2.63506 R24 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R25 2.07773 0.00001 0.00000 -0.00001 -0.00001 2.07773 A1 1.90339 -0.00002 0.00000 -0.00009 -0.00009 1.90329 A2 2.02632 0.00001 0.00000 0.00000 0.00000 2.02632 A3 2.35348 0.00001 0.00000 0.00009 0.00009 2.35357 A4 1.88346 0.00001 0.00000 0.00004 0.00004 1.88350 A5 1.90330 -0.00001 0.00000 0.00000 0.00000 1.90330 A6 2.02630 0.00001 0.00000 0.00001 0.00001 2.02631 A7 2.35357 0.00001 0.00000 -0.00001 -0.00001 2.35357 A8 1.86734 0.00000 0.00000 -0.00008 -0.00008 1.86726 A9 2.10162 0.00000 0.00000 0.00004 0.00004 2.10166 A10 1.73832 -0.00001 0.00000 -0.00022 -0.00022 1.73810 A11 2.19895 -0.00001 0.00000 -0.00016 -0.00016 2.19879 A12 1.87537 0.00000 0.00000 -0.00031 -0.00032 1.87505 A13 1.56332 0.00002 0.00000 0.00084 0.00084 1.56416 A14 1.86713 0.00001 0.00000 0.00014 0.00014 1.86727 A15 2.10185 -0.00002 0.00000 -0.00042 -0.00042 2.10143 A16 1.73806 0.00000 0.00000 0.00009 0.00009 1.73815 A17 2.19849 0.00001 0.00000 0.00030 0.00030 2.19878 A18 1.87488 0.00001 0.00000 0.00039 0.00039 1.87527 A19 1.56485 -0.00001 0.00000 -0.00050 -0.00050 1.56435 A20 2.06144 0.00003 0.00000 0.00011 0.00011 2.06155 A21 2.10774 -0.00002 0.00000 0.00002 0.00002 2.10776 A22 2.10143 -0.00002 0.00000 -0.00016 -0.00016 2.10127 A23 1.61862 0.00002 0.00000 -0.00009 -0.00009 1.61853 A24 1.74164 -0.00002 0.00000 0.00016 0.00016 1.74180 A25 1.70241 0.00001 0.00000 0.00009 0.00009 1.70250 A26 2.08935 0.00000 0.00000 -0.00024 -0.00024 2.08911 A27 2.10307 -0.00003 0.00000 -0.00041 -0.00041 2.10266 A28 2.02168 0.00002 0.00000 0.00057 0.00057 2.02226 A29 1.98123 0.00002 0.00000 0.00002 0.00002 1.98125 A30 1.92406 0.00000 0.00000 0.00012 0.00012 1.92417 A31 1.87318 -0.00001 0.00000 -0.00018 -0.00017 1.87300 A32 1.92035 -0.00001 0.00000 -0.00004 -0.00004 1.92032 A33 1.90518 0.00000 0.00000 -0.00002 -0.00002 1.90516 A34 1.85488 0.00000 0.00000 0.00009 0.00009 1.85498 A35 1.98118 0.00000 0.00000 0.00009 0.00009 1.98127 A36 1.92039 0.00001 0.00000 -0.00003 -0.00003 1.92036 A37 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A38 1.92430 -0.00001 0.00000 -0.00014 -0.00014 1.92416 A39 1.87277 0.00000 0.00000 0.00019 0.00019 1.87296 A40 1.85513 0.00000 0.00000 -0.00011 -0.00011 1.85502 A41 1.74200 0.00001 0.00000 -0.00019 -0.00019 1.74181 A42 1.61843 -0.00001 0.00000 0.00011 0.00011 1.61854 A43 1.70215 0.00001 0.00000 0.00026 0.00026 1.70241 A44 2.08902 -0.00003 0.00000 0.00001 0.00001 2.08903 A45 2.02233 0.00000 0.00000 -0.00024 -0.00024 2.02210 A46 2.10277 0.00003 0.00000 0.00016 0.00016 2.10294 A47 2.06152 -0.00003 0.00000 -0.00004 -0.00004 2.06149 A48 2.10123 0.00002 0.00000 0.00009 0.00009 2.10132 A49 2.10785 0.00001 0.00000 -0.00006 -0.00006 2.10780 D1 0.01646 0.00000 0.00000 -0.00042 -0.00042 0.01603 D2 -3.12305 0.00000 0.00000 -0.00023 -0.00023 -3.12328 D3 -0.01016 -0.00001 0.00000 0.00007 0.00007 -0.01009 D4 -2.68147 -0.00001 0.00000 -0.00007 -0.00007 -2.68154 D5 1.93862 0.00001 0.00000 0.00057 0.00057 1.93918 D6 3.12878 -0.00001 0.00000 -0.00017 -0.00017 3.12861 D7 0.45748 -0.00001 0.00000 -0.00031 -0.00031 0.45716 D8 -1.20562 0.00000 0.00000 0.00032 0.00032 -1.20530 D9 -0.01642 0.00000 0.00000 0.00061 0.00061 -0.01581 D10 3.12217 0.00001 0.00000 0.00149 0.00149 3.12366 D11 0.01006 -0.00001 0.00000 -0.00056 -0.00056 0.00950 D12 2.68237 -0.00001 0.00000 -0.00098 -0.00098 2.68139 D13 -1.93941 0.00000 0.00000 -0.00011 -0.00011 -1.93952 D14 -3.12773 -0.00002 0.00000 -0.00168 -0.00168 -3.12942 D15 -0.45542 -0.00002 0.00000 -0.00210 -0.00210 -0.45752 D16 1.20598 -0.00001 0.00000 -0.00123 -0.00123 1.20475 D17 0.00006 0.00001 0.00000 0.00029 0.00029 0.00035 D18 2.63786 0.00000 0.00000 0.00019 0.00019 2.63805 D19 -1.85272 0.00000 0.00000 -0.00002 -0.00002 -1.85274 D20 -2.63857 0.00001 0.00000 0.00067 0.00067 -2.63790 D21 -0.00077 0.00001 0.00000 0.00056 0.00056 -0.00021 D22 1.79184 0.00000 0.00000 0.00035 0.00035 1.79220 D23 1.85341 -0.00001 0.00000 -0.00012 -0.00012 1.85330 D24 -1.79197 -0.00001 0.00000 -0.00022 -0.00022 -1.79220 D25 0.00064 -0.00001 0.00000 -0.00043 -0.00043 0.00021 D26 0.87116 0.00000 0.00000 -0.00002 -0.00002 0.87113 D27 2.97889 -0.00002 0.00000 -0.00002 -0.00002 2.97887 D28 -1.18838 0.00001 0.00000 0.00020 0.00020 -1.18818 D29 -1.07201 0.00001 0.00000 0.00025 0.00025 -1.07176 D30 1.03572 -0.00002 0.00000 0.00025 0.00025 1.03597 D31 -3.13155 0.00001 0.00000 0.00047 0.00047 -3.13107 D32 2.97968 0.00001 0.00000 0.00016 0.00016 2.97984 D33 -1.19578 -0.00002 0.00000 0.00017 0.00017 -1.19561 D34 0.92014 0.00001 0.00000 0.00039 0.00039 0.92053 D35 -2.97936 -0.00003 0.00000 0.00005 0.00005 -2.97931 D36 -0.87131 -0.00003 0.00000 -0.00019 -0.00019 -0.87150 D37 1.18753 0.00000 0.00000 0.00047 0.00047 1.18800 D38 -1.03668 -0.00001 0.00000 0.00035 0.00035 -1.03632 D39 1.07137 -0.00001 0.00000 0.00012 0.00012 1.07149 D40 3.13021 0.00001 0.00000 0.00078 0.00078 3.13099 D41 1.19481 0.00000 0.00000 0.00057 0.00057 1.19537 D42 -2.98033 0.00000 0.00000 0.00033 0.00033 -2.98000 D43 -0.92149 0.00002 0.00000 0.00099 0.00099 -0.92050 D44 1.19659 -0.00001 0.00000 -0.00018 -0.00018 1.19641 D45 -0.59939 0.00000 0.00000 -0.00027 -0.00027 -0.59966 D46 2.94906 0.00000 0.00000 -0.00020 -0.00020 2.94886 D47 -1.77599 -0.00001 0.00000 0.00003 0.00003 -1.77596 D48 2.71121 0.00000 0.00000 -0.00006 -0.00006 2.71116 D49 -0.02352 0.00001 0.00000 0.00001 0.00001 -0.02351 D50 0.00040 0.00000 0.00000 -0.00030 -0.00030 0.00010 D51 -2.97273 0.00000 0.00000 -0.00026 -0.00026 -2.97298 D52 2.97362 0.00000 0.00000 -0.00050 -0.00050 2.97312 D53 0.00049 0.00000 0.00000 -0.00045 -0.00045 0.00004 D54 -1.15349 0.00001 0.00000 0.00145 0.00145 -1.15204 D55 1.00992 0.00001 0.00000 0.00151 0.00151 1.01143 D56 3.02294 0.00001 0.00000 0.00158 0.00158 3.02452 D57 0.57223 0.00002 0.00000 0.00138 0.00138 0.57361 D58 2.73565 0.00001 0.00000 0.00144 0.00144 2.73708 D59 -1.53452 0.00001 0.00000 0.00151 0.00151 -1.53301 D60 -2.95790 0.00000 0.00000 0.00110 0.00110 -2.95680 D61 -0.79448 0.00000 0.00000 0.00115 0.00115 -0.79333 D62 1.21853 0.00000 0.00000 0.00123 0.00123 1.21976 D63 0.00205 0.00000 0.00000 -0.00174 -0.00174 0.00031 D64 2.16779 -0.00001 0.00000 -0.00188 -0.00188 2.16590 D65 -2.08598 0.00000 0.00000 -0.00203 -0.00203 -2.08802 D66 -2.16338 -0.00001 0.00000 -0.00188 -0.00188 -2.16526 D67 0.00236 -0.00001 0.00000 -0.00202 -0.00202 0.00034 D68 2.03178 -0.00001 0.00000 -0.00217 -0.00217 2.02960 D69 2.09067 0.00000 0.00000 -0.00195 -0.00195 2.08871 D70 -2.02678 -0.00001 0.00000 -0.00210 -0.00210 -2.02888 D71 0.00264 0.00000 0.00000 -0.00225 -0.00225 0.00039 D72 1.15025 0.00000 0.00000 0.00135 0.00135 1.15160 D73 -0.57537 0.00001 0.00000 0.00133 0.00133 -0.57405 D74 2.95474 0.00001 0.00000 0.00147 0.00147 2.95621 D75 -1.01336 0.00000 0.00000 0.00143 0.00143 -1.01193 D76 -2.73899 0.00001 0.00000 0.00141 0.00141 -2.73758 D77 0.79113 0.00001 0.00000 0.00155 0.00155 0.79268 D78 -3.02658 0.00000 0.00000 0.00153 0.00153 -3.02505 D79 1.53098 0.00001 0.00000 0.00151 0.00151 1.53249 D80 -1.22209 0.00001 0.00000 0.00166 0.00166 -1.22043 D81 -1.19635 0.00000 0.00000 -0.00007 -0.00007 -1.19642 D82 1.77611 0.00000 0.00000 -0.00010 -0.00010 1.77601 D83 0.59987 0.00000 0.00000 -0.00022 -0.00022 0.59965 D84 -2.71085 0.00000 0.00000 -0.00025 -0.00025 -2.71110 D85 -2.94835 -0.00001 0.00000 -0.00046 -0.00046 -2.94881 D86 0.02412 -0.00001 0.00000 -0.00049 -0.00049 0.02362 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003910 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-3.537660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636313 -1.139010 -0.252621 2 8 0 -2.284748 0.001458 0.263046 3 6 0 -1.631611 1.140606 -0.249605 4 6 0 -0.502075 0.704660 -1.114939 5 6 0 -0.504793 -0.705426 -1.116560 6 1 0 -0.144879 1.346820 -1.923502 7 1 0 -0.150236 -1.347086 -1.926674 8 8 0 -2.088991 2.220075 0.089896 9 8 0 -2.098395 -2.217474 0.083683 10 6 0 2.095033 -0.704673 -0.687497 11 6 0 1.159876 -1.360674 0.112121 12 6 0 0.759887 -0.766816 1.418537 13 6 0 0.763365 0.755213 1.420301 14 6 0 1.165670 1.350294 0.115127 15 6 0 2.098011 0.692050 -0.686027 16 1 0 2.700179 -1.261480 -1.417320 17 1 0 0.998456 -2.446026 0.007691 18 1 0 -0.250952 -1.149783 1.726709 19 1 0 -0.245588 1.142127 1.729700 20 1 0 1.008573 2.436523 0.013231 21 1 0 2.705485 1.247842 -1.414684 22 1 0 1.488039 -1.138952 2.192856 23 1 0 1.493519 1.122167 2.195211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409627 0.000000 3 C 2.279623 1.409631 0.000000 4 C 2.330066 2.360351 1.488187 0.000000 5 C 1.488195 2.360347 2.330056 1.410089 0.000000 6 H 3.345978 3.342160 2.248294 1.092581 2.234369 7 H 2.248149 3.342093 3.345989 2.234360 1.092576 8 O 3.406712 2.233956 1.220537 2.503280 3.538894 9 O 1.220535 2.233956 3.406710 3.538898 2.503287 10 C 3.781628 4.537029 4.181468 2.985615 2.634993 11 C 2.828576 3.707238 3.765587 2.921192 2.170283 12 C 2.945008 3.345924 3.484281 3.190030 2.833708 13 C 3.484997 3.346398 2.944999 2.833961 3.190196 14 C 3.766029 3.707643 2.828741 2.170548 2.921212 15 C 4.181603 4.537206 3.781765 2.635256 2.985445 16 H 4.491846 5.410004 5.089005 3.769824 3.266725 17 H 2.952636 4.103025 4.455040 3.665885 2.559958 18 H 2.416006 2.757533 3.325344 3.402496 2.888956 19 H 3.326755 2.758690 2.416342 2.889487 3.403209 20 H 4.455394 4.103403 2.952805 2.560113 3.665862 21 H 5.089073 5.410239 4.492139 3.267008 3.769618 22 H 3.967611 4.388465 4.571019 4.277963 3.887359 23 H 4.571724 4.389141 3.967859 3.887648 4.277987 6 7 8 9 10 6 H 0.000000 7 H 2.693913 0.000000 8 O 2.931879 4.533206 0.000000 9 O 4.533124 2.931626 4.437563 0.000000 10 C 3.279259 2.643764 5.163773 4.524171 0.000000 11 C 3.629968 2.423481 4.835018 3.369161 1.394362 12 C 4.056511 3.515035 4.336232 3.472178 2.494364 13 C 3.515099 4.056670 3.471560 4.337406 2.889190 14 C 2.423542 3.629933 3.368972 4.835708 2.393911 15 C 2.643979 3.279008 4.524147 5.164069 1.396727 16 H 3.892789 2.896832 6.109752 5.117934 1.099490 17 H 4.407085 2.503783 5.595675 3.106204 2.172113 18 H 4.423608 3.660092 4.172946 2.693055 3.395608 19 H 3.660318 4.424290 2.692409 4.174828 3.838231 20 H 2.503765 4.407014 3.106064 5.596240 3.396841 21 H 2.897114 3.892420 5.118203 6.109893 2.171122 22 H 5.078374 4.438220 5.338600 4.298178 2.975479 23 H 4.438312 5.078295 4.297922 5.339814 3.465425 11 12 13 14 15 11 C 0.000000 12 C 1.489759 0.000000 13 C 2.519035 1.522035 0.000000 14 C 2.710976 2.519066 1.489782 0.000000 15 C 2.393912 2.889301 2.494372 1.394415 0.000000 16 H 2.172916 3.471529 3.983767 3.394772 2.171100 17 H 1.102247 2.206160 3.506945 3.801518 3.396731 18 H 2.154485 1.124023 2.179847 3.294601 3.838134 19 H 3.294830 2.179878 1.124018 2.154490 3.395698 20 H 3.801497 3.506866 2.206076 1.102250 2.172331 21 H 3.394761 3.983886 3.471550 2.172982 1.099487 22 H 2.118091 1.126171 2.170220 3.258408 3.465920 23 H 3.258080 2.170184 1.126174 2.118084 2.975222 16 17 18 19 20 16 H 0.000000 17 H 2.515883 0.000000 18 H 4.313533 2.489234 0.000000 19 H 4.935444 4.169868 2.291918 0.000000 20 H 4.310827 4.882562 4.169412 2.488905 0.000000 21 H 2.509329 4.310656 4.935329 4.313602 2.516230 22 H 3.810206 2.592890 1.800417 2.902291 4.214816 23 H 4.493127 4.214538 2.902487 1.800443 2.593018 21 22 23 21 H 0.000000 22 H 4.493697 0.000000 23 H 3.809987 2.261127 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 -1.425363 -1.139605 -0.238381 2 8 0 -2.077332 0.000426 0.273785 3 6 0 -1.424778 1.140018 -0.238622 4 6 0 -0.291976 0.704877 -1.100081 5 6 0 -0.292147 -0.705212 -1.099687 6 1 0 0.066386 1.346525 -1.908535 7 1 0 0.065893 -1.347389 -1.907858 8 8 0 -1.885078 2.219143 0.098015 9 8 0 -1.886466 -2.218420 0.098141 10 6 0 2.306429 -0.699150 -0.663159 11 6 0 1.370161 -1.355695 0.134709 12 6 0 0.965348 -0.760694 1.439117 13 6 0 0.966077 0.761340 1.438708 14 6 0 1.371059 1.355280 0.133842 15 6 0 2.306886 0.697577 -0.663685 16 1 0 2.914673 -1.255905 -1.390442 17 1 0 1.210999 -2.441485 0.031373 18 1 0 -0.045681 -1.145045 1.744933 19 1 0 -0.044457 1.146872 1.744652 20 1 0 1.212299 2.441077 0.029938 21 1 0 2.915449 1.253424 -1.391391 22 1 0 1.691940 -1.130406 2.216058 23 1 0 1.693338 1.130720 2.215185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200884 0.8808914 0.6754378 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5631248417 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198198856E-01 A.U. after 11 cycles Convg = 0.8221D-08 -V/T = 0.9997 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 -0.000001389 -0.000004215 0.000008370 2 8 -0.000000075 0.000001718 0.000005018 3 6 0.000006380 0.000011422 -0.000000728 4 6 0.000020728 0.000010243 0.000014787 5 6 -0.000026221 -0.000020354 -0.000024797 6 1 -0.000003823 0.000000475 0.000007345 7 1 0.000008759 -0.000000148 -0.000004956 8 8 -0.000007718 -0.000000403 -0.000008345 9 8 -0.000001003 -0.000000411 -0.000001812 10 6 0.000016640 -0.000018279 -0.000015608 11 6 -0.000014267 -0.000013948 -0.000004935 12 6 0.000001857 -0.000038179 0.000006081 13 6 0.000015514 0.000037960 -0.000010085 14 6 0.000009011 -0.000025513 -0.000019352 15 6 -0.000038852 0.000067567 0.000030228 16 1 0.000003429 -0.000000781 0.000000478 17 1 -0.000003523 -0.000004515 0.000020125 18 1 0.000001205 -0.000001132 -0.000001091 19 1 -0.000001317 -0.000002400 -0.000002296 20 1 0.000014780 -0.000004809 0.000001416 21 1 0.000000218 0.000000794 0.000002234 22 1 0.000001397 0.000001762 -0.000001213 23 1 -0.000001730 0.000003148 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067567 RMS 0.000015442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050192 RMS 0.000007371 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.06780 0.00034 0.00378 0.00803 0.01053 Eigenvalues --- 0.01091 0.01260 0.01564 0.01830 0.02298 Eigenvalues --- 0.02464 0.02793 0.02874 0.03009 0.03200 Eigenvalues --- 0.03483 0.03730 0.03769 0.03915 0.03997 Eigenvalues --- 0.04178 0.04238 0.04345 0.04675 0.06029 Eigenvalues --- 0.06529 0.07505 0.08677 0.08781 0.09857 Eigenvalues --- 0.09993 0.10164 0.10344 0.11138 0.13720 Eigenvalues --- 0.14269 0.15473 0.16970 0.17879 0.24032 Eigenvalues --- 0.29778 0.30029 0.31115 0.31868 0.33082 Eigenvalues --- 0.33426 0.35120 0.36325 0.36954 0.37167 Eigenvalues --- 0.39154 0.40412 0.40709 0.41187 0.43300 Eigenvalues --- 0.45054 0.47914 0.49560 0.60278 0.64656 Eigenvalues --- 0.85213 1.18830 1.196601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 R7 1 0.60551 0.57469 -0.13220 0.12381 -0.11975 D12 D84 D4 D48 D83 1 0.11514 -0.11513 -0.11013 0.10930 -0.10842 RFO step: Lambda0=4.625005032D-10 Lambda=-2.51409890D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231167 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00001 0.00000 -0.00002 -0.00002 2.66379 R2 2.81228 0.00001 0.00000 0.00006 0.00006 2.81235 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66382 0.00001 0.00000 0.00003 0.00003 2.66384 R5 2.81227 0.00000 0.00000 -0.00011 -0.00011 2.81216 R6 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R7 2.66468 0.00002 0.00000 0.00012 0.00012 2.66480 R8 2.06468 -0.00001 0.00000 -0.00006 -0.00006 2.06462 R9 4.10174 0.00000 0.00000 0.00046 0.00046 4.10220 R10 2.06467 0.00001 0.00000 0.00000 0.00000 2.06467 R11 4.10124 0.00001 0.00000 -0.00054 -0.00054 4.10070 R12 2.63496 0.00002 0.00000 0.00028 0.00028 2.63524 R13 2.63943 0.00004 0.00000 0.00013 0.00013 2.63957 R14 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R15 2.81524 0.00000 0.00000 0.00012 0.00012 2.81536 R16 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R17 2.87623 0.00003 0.00000 0.00005 0.00005 2.87628 R18 2.12410 0.00000 0.00000 -0.00004 -0.00004 2.12406 R19 2.12815 0.00000 0.00000 0.00002 0.00002 2.12817 R20 2.81528 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R21 2.12409 0.00000 0.00000 0.00005 0.00005 2.12414 R22 2.12816 0.00000 0.00000 -0.00004 -0.00004 2.12812 R23 2.63506 -0.00005 0.00000 -0.00045 -0.00045 2.63461 R24 2.08295 -0.00001 0.00000 0.00001 0.00001 2.08296 R25 2.07773 0.00000 0.00000 0.00003 0.00003 2.07775 A1 1.90329 0.00000 0.00000 0.00007 0.00007 1.90336 A2 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A3 2.35357 0.00000 0.00000 -0.00006 -0.00006 2.35351 A4 1.88350 0.00000 0.00000 0.00001 0.00001 1.88352 A5 1.90330 0.00000 0.00000 -0.00006 -0.00006 1.90325 A6 2.02631 0.00000 0.00000 -0.00001 -0.00001 2.02631 A7 2.35357 0.00000 0.00000 0.00006 0.00006 2.35363 A8 1.86726 0.00000 0.00000 0.00013 0.00013 1.86739 A9 2.10166 0.00000 0.00000 -0.00023 -0.00023 2.10144 A10 1.73810 0.00000 0.00000 0.00001 0.00001 1.73811 A11 2.19879 0.00000 0.00000 0.00016 0.00016 2.19895 A12 1.87505 0.00001 0.00000 -0.00021 -0.00021 1.87485 A13 1.56416 0.00000 0.00000 0.00005 0.00005 1.56421 A14 1.86727 0.00000 0.00000 -0.00016 -0.00016 1.86711 A15 2.10143 0.00000 0.00000 0.00037 0.00037 2.10180 A16 1.73815 0.00000 0.00000 0.00048 0.00048 1.73863 A17 2.19878 0.00000 0.00000 -0.00026 -0.00026 2.19852 A18 1.87527 -0.00001 0.00000 0.00020 0.00020 1.87547 A19 1.56435 0.00000 0.00000 -0.00047 -0.00047 1.56388 A20 2.06155 -0.00001 0.00000 -0.00029 -0.00029 2.06126 A21 2.10776 0.00000 0.00000 0.00016 0.00016 2.10792 A22 2.10127 0.00000 0.00000 0.00019 0.00019 2.10146 A23 1.61853 -0.00001 0.00000 0.00042 0.00042 1.61895 A24 1.74180 0.00001 0.00000 0.00056 0.00056 1.74236 A25 1.70250 0.00000 0.00000 -0.00007 -0.00007 1.70244 A26 2.08911 -0.00001 0.00000 -0.00057 -0.00057 2.08854 A27 2.10266 0.00001 0.00000 0.00099 0.00099 2.10365 A28 2.02226 -0.00001 0.00000 -0.00076 -0.00076 2.02149 A29 1.98125 0.00000 0.00000 0.00004 0.00003 1.98129 A30 1.92417 0.00000 0.00000 -0.00006 -0.00006 1.92411 A31 1.87300 0.00000 0.00000 -0.00027 -0.00027 1.87273 A32 1.92032 0.00000 0.00000 0.00014 0.00014 1.92045 A33 1.90516 0.00000 0.00000 -0.00018 -0.00018 1.90498 A34 1.85498 0.00000 0.00000 0.00035 0.00035 1.85533 A35 1.98127 0.00000 0.00000 -0.00004 -0.00004 1.98122 A36 1.92036 0.00000 0.00000 -0.00021 -0.00021 1.92016 A37 1.90511 0.00000 0.00000 0.00020 0.00020 1.90531 A38 1.92416 0.00000 0.00000 -0.00007 -0.00007 1.92409 A39 1.87296 0.00000 0.00000 0.00032 0.00032 1.87328 A40 1.85502 0.00000 0.00000 -0.00019 -0.00019 1.85483 A41 1.74181 0.00000 0.00000 -0.00065 -0.00065 1.74116 A42 1.61854 0.00000 0.00000 -0.00034 -0.00034 1.61820 A43 1.70241 0.00000 0.00000 0.00066 0.00066 1.70307 A44 2.08903 0.00000 0.00000 0.00057 0.00057 2.08960 A45 2.02210 0.00000 0.00000 0.00001 0.00001 2.02211 A46 2.10294 -0.00001 0.00000 -0.00045 -0.00045 2.10248 A47 2.06149 0.00001 0.00000 0.00030 0.00030 2.06179 A48 2.10132 0.00000 0.00000 -0.00022 -0.00022 2.10110 A49 2.10780 -0.00001 0.00000 -0.00007 -0.00007 2.10773 D1 0.01603 0.00000 0.00000 -0.00020 -0.00020 0.01583 D2 -3.12328 0.00000 0.00000 -0.00025 -0.00025 -3.12353 D3 -0.01009 0.00000 0.00000 0.00126 0.00126 -0.00884 D4 -2.68154 0.00000 0.00000 0.00144 0.00144 -2.68010 D5 1.93918 0.00000 0.00000 0.00162 0.00162 1.94080 D6 3.12861 0.00000 0.00000 0.00132 0.00132 3.12993 D7 0.45716 0.00000 0.00000 0.00150 0.00150 0.45867 D8 -1.20530 0.00000 0.00000 0.00168 0.00168 -1.20362 D9 -0.01581 0.00000 0.00000 -0.00088 -0.00088 -0.01669 D10 3.12366 -0.00001 0.00000 -0.00168 -0.00168 3.12199 D11 0.00950 0.00001 0.00000 0.00168 0.00168 0.01117 D12 2.68139 0.00000 0.00000 0.00185 0.00185 2.68324 D13 -1.93952 0.00000 0.00000 0.00186 0.00186 -1.93767 D14 -3.12942 0.00001 0.00000 0.00269 0.00269 -3.12673 D15 -0.45752 0.00000 0.00000 0.00286 0.00286 -0.45467 D16 1.20475 0.00000 0.00000 0.00287 0.00287 1.20762 D17 0.00035 -0.00001 0.00000 -0.00174 -0.00174 -0.00138 D18 2.63805 0.00000 0.00000 -0.00171 -0.00171 2.63634 D19 -1.85274 0.00000 0.00000 -0.00229 -0.00229 -1.85503 D20 -2.63790 0.00000 0.00000 -0.00179 -0.00179 -2.63968 D21 -0.00021 0.00001 0.00000 -0.00176 -0.00176 -0.00197 D22 1.79220 0.00000 0.00000 -0.00234 -0.00234 1.78985 D23 1.85330 0.00000 0.00000 -0.00176 -0.00176 1.85154 D24 -1.79220 0.00000 0.00000 -0.00173 -0.00173 -1.79393 D25 0.00021 0.00000 0.00000 -0.00231 -0.00231 -0.00211 D26 0.87113 0.00000 0.00000 0.00161 0.00161 0.87274 D27 2.97887 0.00001 0.00000 0.00201 0.00201 2.98088 D28 -1.18818 0.00000 0.00000 0.00158 0.00158 -1.18660 D29 -1.07176 0.00000 0.00000 0.00153 0.00153 -1.07023 D30 1.03597 0.00001 0.00000 0.00193 0.00193 1.03791 D31 -3.13107 0.00000 0.00000 0.00150 0.00150 -3.12957 D32 2.97984 0.00000 0.00000 0.00139 0.00139 2.98123 D33 -1.19561 0.00000 0.00000 0.00179 0.00179 -1.19382 D34 0.92053 0.00000 0.00000 0.00136 0.00136 0.92189 D35 -2.97931 0.00001 0.00000 0.00189 0.00189 -2.97742 D36 -0.87150 0.00000 0.00000 0.00149 0.00149 -0.87000 D37 1.18800 0.00000 0.00000 0.00081 0.00081 1.18882 D38 -1.03632 0.00001 0.00000 0.00198 0.00198 -1.03435 D39 1.07149 0.00000 0.00000 0.00158 0.00157 1.07306 D40 3.13099 -0.00001 0.00000 0.00090 0.00090 3.13189 D41 1.19537 0.00000 0.00000 0.00156 0.00156 1.19693 D42 -2.98000 0.00000 0.00000 0.00116 0.00116 -2.97884 D43 -0.92050 -0.00001 0.00000 0.00048 0.00048 -0.92002 D44 1.19641 0.00000 0.00000 0.00025 0.00025 1.19666 D45 -0.59966 0.00000 0.00000 -0.00055 -0.00055 -0.60021 D46 2.94886 0.00000 0.00000 0.00059 0.00059 2.94944 D47 -1.77596 0.00000 0.00000 -0.00017 -0.00017 -1.77614 D48 2.71116 0.00000 0.00000 -0.00098 -0.00098 2.71018 D49 -0.02351 0.00000 0.00000 0.00016 0.00016 -0.02335 D50 0.00010 0.00000 0.00000 -0.00078 -0.00078 -0.00068 D51 -2.97298 0.00000 0.00000 -0.00088 -0.00088 -2.97386 D52 2.97312 0.00000 0.00000 -0.00036 -0.00036 2.97276 D53 0.00004 0.00000 0.00000 -0.00046 -0.00046 -0.00042 D54 -1.15204 0.00000 0.00000 0.00280 0.00280 -1.14924 D55 1.01143 0.00000 0.00000 0.00295 0.00295 1.01438 D56 3.02452 0.00000 0.00000 0.00318 0.00318 3.02771 D57 0.57361 0.00000 0.00000 0.00348 0.00348 0.57709 D58 2.73708 0.00000 0.00000 0.00363 0.00363 2.74072 D59 -1.53301 0.00000 0.00000 0.00387 0.00387 -1.52914 D60 -2.95680 0.00000 0.00000 0.00279 0.00279 -2.95401 D61 -0.79333 0.00000 0.00000 0.00295 0.00295 -0.79038 D62 1.21976 0.00000 0.00000 0.00318 0.00318 1.22294 D63 0.00031 0.00000 0.00000 -0.00466 -0.00466 -0.00435 D64 2.16590 0.00000 0.00000 -0.00495 -0.00495 2.16096 D65 -2.08802 0.00000 0.00000 -0.00518 -0.00518 -2.09319 D66 -2.16526 0.00000 0.00000 -0.00471 -0.00470 -2.16996 D67 0.00034 0.00000 0.00000 -0.00499 -0.00499 -0.00465 D68 2.02960 0.00000 0.00000 -0.00522 -0.00522 2.02438 D69 2.08871 0.00000 0.00000 -0.00510 -0.00510 2.08361 D70 -2.02888 0.00000 0.00000 -0.00539 -0.00539 -2.03427 D71 0.00039 0.00000 0.00000 -0.00562 -0.00562 -0.00523 D72 1.15160 0.00000 0.00000 0.00285 0.00285 1.15445 D73 -0.57405 0.00000 0.00000 0.00350 0.00350 -0.57055 D74 2.95621 0.00000 0.00000 0.00326 0.00326 2.95947 D75 -1.01193 0.00000 0.00000 0.00321 0.00321 -1.00872 D76 -2.73758 0.00000 0.00000 0.00386 0.00386 -2.73372 D77 0.79268 0.00000 0.00000 0.00362 0.00362 0.79630 D78 -3.02505 0.00000 0.00000 0.00330 0.00330 -3.02175 D79 1.53249 0.00000 0.00000 0.00394 0.00394 1.53644 D80 -1.22043 0.00001 0.00000 0.00371 0.00371 -1.21673 D81 -1.19642 0.00000 0.00000 0.00030 0.00030 -1.19612 D82 1.77601 0.00000 0.00000 0.00038 0.00038 1.77639 D83 0.59965 0.00000 0.00000 -0.00056 -0.00056 0.59909 D84 -2.71110 0.00000 0.00000 -0.00048 -0.00048 -2.71158 D85 -2.94881 0.00000 0.00000 -0.00020 -0.00020 -2.94901 D86 0.02362 0.00000 0.00000 -0.00011 -0.00011 0.02351 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009979 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-1.254029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636639 -1.137300 -0.250587 2 8 0 -2.284814 0.004154 0.263186 3 6 0 -1.631640 1.142329 -0.251615 4 6 0 -0.501642 0.704668 -1.115380 5 6 0 -0.505368 -0.705478 -1.115793 6 1 0 -0.143191 1.346000 -1.924001 7 1 0 -0.151779 -1.347855 -1.925761 8 8 0 -2.089945 2.222421 0.084615 9 8 0 -2.098631 -2.215105 0.087949 10 6 0 2.095065 -0.704464 -0.688439 11 6 0 1.160097 -1.361196 0.111056 12 6 0 0.761844 -0.768251 1.418491 13 6 0 0.761749 0.753811 1.420306 14 6 0 1.165602 1.349810 0.116050 15 6 0 2.097933 0.692328 -0.685326 16 1 0 2.700149 -1.260537 -1.418864 17 1 0 0.998113 -2.446486 0.006799 18 1 0 -0.247265 -1.153739 1.729102 19 1 0 -0.248992 1.138139 1.727180 20 1 0 1.009175 2.436214 0.014943 21 1 0 2.705743 1.248826 -1.413183 22 1 0 1.493121 -1.138513 2.190776 23 1 0 1.488824 1.122655 2.197178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409614 0.000000 3 C 2.279636 1.409645 0.000000 4 C 2.330007 2.360268 1.488131 0.000000 5 C 1.488229 2.360421 2.330168 1.410151 0.000000 6 H 3.346264 3.342287 2.248074 1.092548 2.234487 7 H 2.248410 3.342043 3.345709 2.234272 1.092576 8 O 3.406695 2.233958 1.220529 2.503251 3.538990 9 O 1.220535 2.233939 3.406721 3.538848 2.503289 10 C 3.782152 4.537738 4.182080 2.985099 2.635314 11 C 2.828895 3.708738 3.767355 2.921184 2.169999 12 C 2.945291 3.348651 3.488314 3.191612 2.834142 13 C 3.481443 3.344018 2.945263 2.833421 3.188558 14 C 3.764664 3.706455 2.828920 2.170790 2.921264 15 C 4.181335 4.536709 3.781576 2.634936 2.986023 16 H 4.493082 5.410969 5.089266 3.769032 3.267305 17 H 2.953325 4.104751 4.456678 3.665832 2.559644 18 H 2.418636 2.764278 3.333416 3.407266 2.891536 19 H 3.318848 2.752049 2.413993 2.886499 3.398109 20 H 4.454306 4.102061 2.952812 2.560947 3.666419 21 H 5.089353 5.409721 4.491489 3.266820 3.770806 22 H 3.969339 4.392503 4.575111 4.278675 3.887785 23 H 4.568092 4.385398 3.966645 3.887121 4.277224 6 7 8 9 10 6 H 0.000000 7 H 2.693868 0.000000 8 O 2.931298 4.532655 0.000000 9 O 4.533558 2.932129 4.437535 0.000000 10 C 3.277316 2.644471 5.165131 4.524588 0.000000 11 C 3.628901 2.422772 4.837952 3.368828 1.394508 12 C 4.057265 3.514922 4.342354 3.470741 2.494134 13 C 3.514824 4.055576 3.474628 4.332598 2.889828 14 C 2.423791 3.630686 3.370611 4.833696 2.393981 15 C 2.642771 3.280583 4.524634 5.163551 1.396798 16 H 3.890216 2.897941 6.110355 5.119567 1.099484 17 H 4.406077 2.502805 5.598290 3.106436 2.172856 18 H 4.427718 3.661260 4.183092 2.692106 3.396007 19 H 3.658623 4.419683 2.694957 4.165632 3.837317 20 H 2.505198 4.408324 3.107267 5.594511 3.396728 21 H 2.895998 3.894987 5.117608 6.110174 2.171065 22 H 5.077569 4.437950 5.345105 4.299024 2.973317 23 H 4.438183 5.078742 4.298836 5.334727 3.468815 11 12 13 14 15 11 C 0.000000 12 C 1.489824 0.000000 13 C 2.519140 1.522063 0.000000 14 C 2.711016 2.519038 1.489763 0.000000 15 C 2.393891 2.888680 2.494564 1.394176 0.000000 16 H 2.173142 3.471305 3.984455 3.394806 2.171272 17 H 1.102254 2.205713 3.506533 3.801559 3.397174 18 H 2.154479 1.124002 2.179956 3.296344 3.838929 19 H 3.293032 2.179771 1.124044 2.154442 3.395141 20 H 3.801622 3.507095 2.206070 1.102255 2.171844 21 H 3.394781 3.983181 3.471716 2.172737 1.099500 22 H 2.117953 1.126181 2.170119 3.256302 3.462619 23 H 3.260288 2.170340 1.126150 2.118293 2.977419 16 17 18 19 20 16 H 0.000000 17 H 2.517125 0.000000 18 H 4.313739 2.487668 0.000000 19 H 4.934437 4.167076 2.291879 0.000000 20 H 4.310587 4.882719 4.171899 2.489927 0.000000 21 H 2.509376 4.311344 4.936247 4.313304 2.515507 22 H 3.808058 2.593373 1.800644 2.903966 4.212733 23 H 4.496963 4.216316 2.900873 1.800317 2.591843 21 22 23 21 H 0.000000 22 H 4.489806 0.000000 23 H 3.812023 2.261180 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 1.422892 1.141283 -0.238904 2 8 0 2.077285 0.003057 0.274151 3 6 0 1.427453 -1.138347 -0.237720 4 6 0 0.293217 -0.706270 -1.098737 5 6 0 0.291026 0.703878 -1.100519 6 1 0 -0.064802 -1.349887 -1.905732 7 1 0 -0.067519 1.343977 -1.910113 8 8 0 1.891223 -2.216179 0.098266 9 8 0 1.881305 2.221345 0.097297 10 6 0 -2.308173 0.692381 -0.665880 11 6 0 -1.373735 1.353806 0.130359 12 6 0 -0.969341 0.763811 1.437244 13 6 0 -0.962857 -0.758234 1.440525 14 6 0 -1.367854 -1.357193 0.137981 15 6 0 -2.305173 -0.704407 -0.661412 16 1 0 -2.917626 1.245200 -1.395142 17 1 0 -1.216597 2.439664 0.024603 18 1 0 0.039007 1.153829 1.744654 19 1 0 0.050342 -1.138023 1.744936 20 1 0 -1.207156 -2.443030 0.037484 21 1 0 -2.912678 -1.264159 -1.387027 22 1 0 -1.700001 1.131758 2.211217 23 1 0 -1.686202 -1.129364 2.219787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201136 0.8807513 0.6753428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5534149068 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504191675236E-01 A.U. after 19 cycles Convg = 0.5035D-08 -V/T = 0.9997 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 0.000004920 -0.000018865 -0.000008625 2 8 0.000000451 -0.000012346 0.000007249 3 6 -0.000024100 -0.000015831 -0.000021732 4 6 0.000000667 -0.000020560 -0.000023830 5 6 0.000018136 0.000090493 0.000027969 6 1 -0.000001235 -0.000004237 -0.000025449 7 1 -0.000008139 -0.000021642 0.000005052 8 8 0.000019807 0.000006956 0.000026075 9 8 -0.000005710 -0.000004075 -0.000002084 10 6 -0.000106513 -0.000076041 0.000091038 11 6 0.000062690 0.000068490 0.000015476 12 6 0.000013469 0.000009175 -0.000024590 13 6 -0.000019637 0.000011183 -0.000001807 14 6 -0.000115074 0.000085041 0.000099919 15 6 0.000147059 -0.000129756 -0.000108517 16 1 -0.000015141 0.000009559 0.000002033 17 1 0.000055168 0.000014203 -0.000063336 18 1 -0.000006266 0.000016225 -0.000009757 19 1 0.000014711 0.000014179 0.000016158 20 1 -0.000030421 0.000005024 0.000009595 21 1 -0.000000006 0.000003068 -0.000007521 22 1 -0.000022359 -0.000016585 0.000009184 23 1 0.000017522 -0.000013659 -0.000012502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147059 RMS 0.000045411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169826 RMS 0.000021936 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.06766 0.00122 0.00398 0.00701 0.00992 Eigenvalues --- 0.01093 0.01226 0.01561 0.01786 0.02299 Eigenvalues --- 0.02517 0.02771 0.02807 0.03034 0.03131 Eigenvalues --- 0.03559 0.03739 0.03772 0.03959 0.03996 Eigenvalues --- 0.04219 0.04316 0.04322 0.04669 0.06034 Eigenvalues --- 0.06558 0.07531 0.08677 0.08788 0.09854 Eigenvalues --- 0.09995 0.10170 0.10322 0.11133 0.13684 Eigenvalues --- 0.14271 0.15468 0.16975 0.17910 0.24038 Eigenvalues --- 0.29779 0.30024 0.31125 0.31884 0.33082 Eigenvalues --- 0.33435 0.35140 0.36336 0.36970 0.37167 Eigenvalues --- 0.39174 0.40413 0.40709 0.41190 0.43337 Eigenvalues --- 0.45056 0.48144 0.49900 0.60315 0.64632 Eigenvalues --- 0.85152 1.18831 1.196611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 R7 1 0.60624 0.57399 -0.13444 0.12354 -0.12037 D12 D84 D4 D15 D48 1 0.11824 -0.11331 -0.11006 0.10900 0.10748 RFO step: Lambda0=6.393108057D-10 Lambda=-1.37083698D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226735 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66379 0.00000 0.00000 0.00004 0.00004 2.66382 R2 2.81235 0.00000 0.00000 -0.00006 -0.00006 2.81228 R3 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R4 2.66384 0.00001 0.00000 -0.00002 -0.00002 2.66382 R5 2.81216 0.00001 0.00000 0.00010 0.00010 2.81226 R6 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R7 2.66480 -0.00004 0.00000 -0.00006 -0.00006 2.66474 R8 2.06462 0.00002 0.00000 0.00005 0.00005 2.06467 R9 4.10220 0.00000 0.00000 -0.00065 -0.00065 4.10155 R10 2.06467 0.00001 0.00000 0.00000 0.00000 2.06467 R11 4.10070 0.00000 0.00000 0.00065 0.00065 4.10136 R12 2.63524 -0.00014 0.00000 -0.00023 -0.00023 2.63501 R13 2.63957 -0.00003 0.00000 -0.00008 -0.00008 2.63949 R14 2.07772 -0.00001 0.00000 0.00001 0.00001 2.07773 R15 2.81536 0.00000 0.00000 -0.00008 -0.00008 2.81528 R16 2.08296 -0.00002 0.00000 0.00000 0.00000 2.08296 R17 2.87628 0.00000 0.00000 -0.00003 -0.00003 2.87625 R18 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R19 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12815 R20 2.81524 -0.00002 0.00000 0.00000 0.00000 2.81524 R21 2.12414 0.00000 0.00000 -0.00005 -0.00005 2.12409 R22 2.12812 0.00000 0.00000 0.00004 0.00004 2.12815 R23 2.63461 0.00017 0.00000 0.00033 0.00033 2.63494 R24 2.08296 0.00001 0.00000 -0.00001 -0.00001 2.08295 R25 2.07775 0.00001 0.00000 -0.00002 -0.00002 2.07773 A1 1.90336 0.00000 0.00000 -0.00006 -0.00006 1.90330 A2 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A3 2.35351 0.00000 0.00000 0.00005 0.00005 2.35356 A4 1.88352 -0.00001 0.00000 0.00000 0.00000 1.88351 A5 1.90325 0.00000 0.00000 0.00004 0.00004 1.90329 A6 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A7 2.35363 0.00000 0.00000 -0.00005 -0.00005 2.35358 A8 1.86739 0.00000 0.00000 -0.00012 -0.00012 1.86727 A9 2.10144 0.00001 0.00000 0.00009 0.00009 2.10153 A10 1.73811 -0.00001 0.00000 0.00019 0.00019 1.73829 A11 2.19895 -0.00001 0.00000 -0.00014 -0.00014 2.19881 A12 1.87485 -0.00001 0.00000 0.00031 0.00031 1.87516 A13 1.56421 0.00001 0.00000 -0.00012 -0.00012 1.56409 A14 1.86711 0.00001 0.00000 0.00014 0.00014 1.86725 A15 2.10180 -0.00002 0.00000 -0.00026 -0.00026 2.10154 A16 1.73863 -0.00001 0.00000 -0.00052 -0.00052 1.73811 A17 2.19852 0.00000 0.00000 0.00024 0.00024 2.19877 A18 1.87547 0.00001 0.00000 -0.00030 -0.00030 1.87517 A19 1.56388 0.00000 0.00000 0.00046 0.00046 1.56434 A20 2.06126 0.00004 0.00000 0.00024 0.00024 2.06150 A21 2.10792 -0.00002 0.00000 -0.00012 -0.00012 2.10781 A22 2.10146 -0.00002 0.00000 -0.00016 -0.00016 2.10130 A23 1.61895 0.00001 0.00000 -0.00044 -0.00044 1.61851 A24 1.74236 -0.00001 0.00000 -0.00053 -0.00053 1.74183 A25 1.70244 0.00000 0.00000 0.00021 0.00021 1.70264 A26 2.08854 0.00002 0.00000 0.00053 0.00053 2.08907 A27 2.10365 -0.00005 0.00000 -0.00071 -0.00071 2.10294 A28 2.02149 0.00003 0.00000 0.00048 0.00048 2.02197 A29 1.98129 0.00001 0.00000 0.00000 -0.00001 1.98128 A30 1.92411 0.00001 0.00000 0.00001 0.00001 1.92412 A31 1.87273 -0.00001 0.00000 0.00027 0.00027 1.87301 A32 1.92045 -0.00001 0.00000 -0.00014 -0.00014 1.92032 A33 1.90498 0.00001 0.00000 0.00015 0.00015 1.90513 A34 1.85533 0.00000 0.00000 -0.00030 -0.00030 1.85502 A35 1.98122 -0.00001 0.00000 0.00003 0.00002 1.98125 A36 1.92016 0.00001 0.00000 0.00016 0.00016 1.92032 A37 1.90531 0.00000 0.00000 -0.00017 -0.00017 1.90514 A38 1.92409 0.00000 0.00000 0.00008 0.00008 1.92417 A39 1.87328 0.00001 0.00000 -0.00031 -0.00031 1.87298 A40 1.85483 0.00000 0.00000 0.00020 0.00020 1.85503 A41 1.74116 0.00001 0.00000 0.00062 0.00061 1.74177 A42 1.61820 -0.00001 0.00000 0.00036 0.00036 1.61856 A43 1.70307 0.00000 0.00000 -0.00049 -0.00049 1.70258 A44 2.08960 -0.00002 0.00000 -0.00054 -0.00054 2.08906 A45 2.02211 -0.00001 0.00000 0.00004 0.00004 2.02214 A46 2.10248 0.00003 0.00000 0.00031 0.00032 2.10280 A47 2.06179 -0.00004 0.00000 -0.00023 -0.00023 2.06155 A48 2.10110 0.00002 0.00000 0.00017 0.00017 2.10127 A49 2.10773 0.00002 0.00000 0.00007 0.00007 2.10779 D1 0.01583 0.00001 0.00000 0.00046 0.00046 0.01629 D2 -3.12353 0.00000 0.00000 0.00057 0.00057 -3.12296 D3 -0.00884 -0.00001 0.00000 -0.00124 -0.00124 -0.01007 D4 -2.68010 -0.00001 0.00000 -0.00156 -0.00156 -2.68165 D5 1.94080 0.00000 0.00000 -0.00173 -0.00173 1.93907 D6 3.12993 -0.00001 0.00000 -0.00138 -0.00138 3.12855 D7 0.45867 -0.00001 0.00000 -0.00169 -0.00169 0.45697 D8 -1.20362 0.00001 0.00000 -0.00187 -0.00187 -1.20549 D9 -0.01669 0.00000 0.00000 0.00046 0.00046 -0.01623 D10 3.12199 0.00001 0.00000 0.00098 0.00098 3.12297 D11 0.01117 -0.00001 0.00000 -0.00124 -0.00124 0.00993 D12 2.68324 0.00000 0.00000 -0.00161 -0.00161 2.68163 D13 -1.93767 0.00001 0.00000 -0.00162 -0.00162 -1.93928 D14 -3.12673 -0.00002 0.00000 -0.00190 -0.00190 -3.12863 D15 -0.45467 -0.00002 0.00000 -0.00227 -0.00227 -0.45694 D16 1.20762 -0.00001 0.00000 -0.00228 -0.00228 1.20533 D17 -0.00138 0.00001 0.00000 0.00147 0.00147 0.00008 D18 2.63634 0.00000 0.00000 0.00163 0.00163 2.63797 D19 -1.85503 0.00001 0.00000 0.00211 0.00211 -1.85292 D20 -2.63968 0.00000 0.00000 0.00178 0.00178 -2.63791 D21 -0.00197 0.00000 0.00000 0.00194 0.00194 -0.00002 D22 1.78985 0.00000 0.00000 0.00243 0.00243 1.79228 D23 1.85154 -0.00001 0.00000 0.00176 0.00176 1.85330 D24 -1.79393 -0.00001 0.00000 0.00192 0.00192 -1.79201 D25 -0.00211 -0.00001 0.00000 0.00241 0.00241 0.00030 D26 0.87274 -0.00001 0.00000 -0.00160 -0.00160 0.87114 D27 2.98088 -0.00003 0.00000 -0.00198 -0.00198 2.97890 D28 -1.18660 0.00000 0.00000 -0.00166 -0.00166 -1.18826 D29 -1.07023 0.00000 0.00000 -0.00165 -0.00165 -1.07188 D30 1.03791 -0.00002 0.00000 -0.00202 -0.00202 1.03588 D31 -3.12957 0.00000 0.00000 -0.00170 -0.00170 -3.13127 D32 2.98123 0.00000 0.00000 -0.00152 -0.00152 2.97971 D33 -1.19382 -0.00002 0.00000 -0.00189 -0.00189 -1.19571 D34 0.92189 0.00001 0.00000 -0.00157 -0.00157 0.92032 D35 -2.97742 -0.00004 0.00000 -0.00190 -0.00190 -2.97932 D36 -0.87000 -0.00001 0.00000 -0.00155 -0.00155 -0.87155 D37 1.18882 0.00002 0.00000 -0.00113 -0.00113 1.18769 D38 -1.03435 -0.00002 0.00000 -0.00205 -0.00205 -1.03640 D39 1.07306 0.00000 0.00000 -0.00170 -0.00170 1.07137 D40 3.13189 0.00003 0.00000 -0.00127 -0.00127 3.13061 D41 1.19693 -0.00002 0.00000 -0.00168 -0.00168 1.19525 D42 -2.97884 0.00000 0.00000 -0.00133 -0.00133 -2.98017 D43 -0.92002 0.00003 0.00000 -0.00090 -0.00090 -0.92092 D44 1.19666 0.00000 0.00000 -0.00024 -0.00024 1.19642 D45 -0.60021 0.00000 0.00000 0.00055 0.00055 -0.59966 D46 2.94944 -0.00001 0.00000 -0.00038 -0.00038 2.94907 D47 -1.77614 0.00000 0.00000 0.00008 0.00008 -1.77606 D48 2.71018 0.00001 0.00000 0.00087 0.00087 2.71105 D49 -0.02335 0.00000 0.00000 -0.00006 -0.00006 -0.02341 D50 -0.00068 0.00000 0.00000 0.00077 0.00077 0.00009 D51 -2.97386 0.00000 0.00000 0.00078 0.00078 -2.97309 D52 2.97276 -0.00001 0.00000 0.00045 0.00045 2.97322 D53 -0.00042 0.00000 0.00000 0.00046 0.00046 0.00005 D54 -1.14924 0.00000 0.00000 -0.00270 -0.00270 -1.15194 D55 1.01438 -0.00001 0.00000 -0.00287 -0.00287 1.01151 D56 3.02771 -0.00001 0.00000 -0.00307 -0.00307 3.02464 D57 0.57709 0.00001 0.00000 -0.00340 -0.00340 0.57369 D58 2.74072 0.00000 0.00000 -0.00358 -0.00358 2.73714 D59 -1.52914 0.00000 0.00000 -0.00378 -0.00378 -1.53292 D60 -2.95401 0.00000 0.00000 -0.00279 -0.00279 -2.95680 D61 -0.79038 -0.00001 0.00000 -0.00296 -0.00296 -0.79335 D62 1.22294 -0.00001 0.00000 -0.00316 -0.00316 1.21978 D63 -0.00435 0.00002 0.00000 0.00454 0.00454 0.00019 D64 2.16096 0.00001 0.00000 0.00480 0.00480 2.16576 D65 -2.09319 0.00002 0.00000 0.00503 0.00503 -2.08816 D66 -2.16996 0.00001 0.00000 0.00463 0.00463 -2.16533 D67 -0.00465 0.00000 0.00000 0.00489 0.00489 0.00024 D68 2.02438 0.00001 0.00000 0.00512 0.00512 2.02950 D69 2.08361 0.00001 0.00000 0.00499 0.00499 2.08860 D70 -2.03427 0.00001 0.00000 0.00525 0.00524 -2.02902 D71 -0.00523 0.00001 0.00000 0.00548 0.00548 0.00025 D72 1.15445 -0.00001 0.00000 -0.00275 -0.00276 1.15170 D73 -0.57055 0.00001 0.00000 -0.00341 -0.00341 -0.57396 D74 2.95947 -0.00001 0.00000 -0.00298 -0.00298 2.95649 D75 -1.00872 -0.00001 0.00000 -0.00305 -0.00305 -1.01178 D76 -2.73372 0.00000 0.00000 -0.00371 -0.00371 -2.73743 D77 0.79630 -0.00001 0.00000 -0.00328 -0.00328 0.79302 D78 -3.02175 -0.00001 0.00000 -0.00316 -0.00316 -3.02491 D79 1.53644 0.00000 0.00000 -0.00382 -0.00382 1.53262 D80 -1.21673 -0.00001 0.00000 -0.00339 -0.00339 -1.22011 D81 -1.19612 0.00000 0.00000 -0.00028 -0.00028 -1.19640 D82 1.77639 -0.00001 0.00000 -0.00028 -0.00028 1.77612 D83 0.59909 0.00000 0.00000 0.00056 0.00056 0.59965 D84 -2.71158 0.00000 0.00000 0.00056 0.00056 -2.71102 D85 -2.94901 0.00000 0.00000 0.00003 0.00003 -2.94898 D86 0.02351 0.00000 0.00000 0.00003 0.00003 0.02354 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009262 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-6.850892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636330 -1.139008 -0.252613 2 8 0 -2.284653 0.001450 0.263235 3 6 0 -1.631700 1.140627 -0.249601 4 6 0 -0.502041 0.704711 -1.114782 5 6 0 -0.504850 -0.705403 -1.116596 6 1 0 -0.144872 1.346970 -1.923272 7 1 0 -0.150246 -1.346963 -1.926770 8 8 0 -2.089490 2.220068 0.089429 9 8 0 -2.098494 -2.217479 0.083553 10 6 0 2.095021 -0.704721 -0.687576 11 6 0 1.159869 -1.360735 0.112081 12 6 0 0.759981 -0.766838 1.418536 13 6 0 0.763405 0.755204 1.420292 14 6 0 1.165715 1.350258 0.115132 15 6 0 2.097972 0.692031 -0.686024 16 1 0 2.700217 -1.261495 -1.417380 17 1 0 0.998349 -2.446110 0.007991 18 1 0 -0.250826 -1.149837 1.726759 19 1 0 -0.245594 1.142039 1.729640 20 1 0 1.008865 2.436523 0.013260 21 1 0 2.705497 1.247833 -1.414635 22 1 0 1.488220 -1.138913 2.192797 23 1 0 1.493496 1.122221 2.195226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.279641 1.409635 0.000000 4 C 2.330074 2.360341 1.488184 0.000000 5 C 1.488196 2.360355 2.330086 1.410118 0.000000 6 H 3.345988 3.342140 2.248202 1.092576 2.234401 7 H 2.248220 3.342160 3.345999 2.234379 1.092577 8 O 3.406719 2.233957 1.220535 2.503283 3.538921 9 O 1.220534 2.233962 3.406723 3.538907 2.503285 10 C 3.781636 4.536988 4.181576 2.985588 2.635030 11 C 2.828585 3.707172 3.765698 2.921165 2.170344 12 C 2.945090 3.345861 3.484429 3.189962 2.833808 13 C 3.485022 3.346279 2.945102 2.833815 3.190242 14 C 3.766050 3.707594 2.828871 2.170445 2.921247 15 C 4.181573 4.537113 3.781819 2.635159 2.985447 16 H 4.491918 5.410030 5.089146 3.769879 3.266828 17 H 2.952620 4.102901 4.455131 3.665987 2.560149 18 H 2.416124 2.757502 3.325513 3.402472 2.889069 19 H 3.326658 2.758451 2.416338 2.889249 3.403133 20 H 4.455576 4.103575 2.953138 2.560173 3.666006 21 H 5.089083 5.410205 4.492224 3.266986 3.769653 22 H 3.967725 4.388417 4.571161 4.277870 3.887460 23 H 4.571749 4.388978 3.967918 3.887498 4.278056 6 7 8 9 10 6 H 0.000000 7 H 2.693941 0.000000 8 O 2.931690 4.533149 0.000000 9 O 4.533132 2.931701 4.437560 0.000000 10 C 3.279253 2.643728 5.164131 4.524228 0.000000 11 C 3.629969 2.423531 4.835390 3.369236 1.394386 12 C 4.056430 3.515129 4.336775 3.472379 2.494373 13 C 3.514908 4.056685 3.472180 4.337531 2.889237 14 C 2.423374 3.629892 3.369509 4.835783 2.393926 15 C 2.643875 3.278938 4.524495 5.164090 1.396756 16 H 3.892884 2.896882 6.110077 5.118040 1.099488 17 H 4.407288 2.504136 5.595944 3.106190 2.172312 18 H 4.423573 3.660225 4.173463 2.693299 3.395605 19 H 3.660042 4.424201 2.693026 4.174830 3.838220 20 H 2.503675 4.407042 3.106840 5.596459 3.396809 21 H 2.897092 3.892367 5.118530 6.109933 2.171120 22 H 5.078251 4.438321 5.339187 4.298457 2.975446 23 H 4.438107 5.078347 4.298539 5.339958 3.465558 11 12 13 14 15 11 C 0.000000 12 C 1.489782 0.000000 13 C 2.519087 1.522046 0.000000 14 C 2.711000 2.519043 1.489761 0.000000 15 C 2.393920 2.889237 2.494319 1.394351 0.000000 16 H 2.172964 3.471545 3.983805 3.394781 2.171139 17 H 1.102253 2.205994 3.506879 3.801565 3.396874 18 H 2.154466 1.124019 2.179854 3.294602 3.838079 19 H 3.294799 2.179857 1.124017 2.154480 3.395620 20 H 3.801543 3.506888 2.206088 1.102248 2.172188 21 H 3.394768 3.983816 3.471486 2.172925 1.099489 22 H 2.118113 1.126167 2.170207 3.258324 3.465800 23 H 3.258201 2.170215 1.126169 2.118073 2.975240 16 17 18 19 20 16 H 0.000000 17 H 2.516218 0.000000 18 H 4.313552 2.488960 0.000000 19 H 4.935434 4.169686 2.291885 0.000000 20 H 4.310770 4.882646 4.169517 2.489038 0.000000 21 H 2.509335 4.310850 4.935283 4.313536 2.516034 22 H 3.810164 2.592704 1.800441 2.902304 4.214725 23 H 4.493239 4.214517 2.902477 1.800443 2.592920 21 22 23 21 H 0.000000 22 H 4.493538 0.000000 23 H 3.809963 2.261141 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 -1.425233 -1.139728 -0.238366 2 8 0 -2.077190 0.000190 0.274084 3 6 0 -1.424958 1.139913 -0.238456 4 6 0 -0.292020 0.704979 -1.099836 5 6 0 -0.292135 -0.705139 -1.099731 6 1 0 0.066216 1.346819 -1.908187 7 1 0 0.065988 -1.347122 -1.908019 8 8 0 -1.885765 2.218938 0.097800 9 8 0 -1.886291 -2.218621 0.097963 10 6 0 2.306502 -0.698905 -0.663345 11 6 0 1.370338 -1.355616 0.134553 12 6 0 0.965614 -0.760706 1.439058 13 6 0 0.966131 0.761340 1.438744 14 6 0 1.371007 1.355384 0.133916 15 6 0 2.306786 0.697850 -0.663694 16 1 0 2.914827 -1.255515 -1.390670 17 1 0 1.211184 -2.441438 0.031490 18 1 0 -0.045330 -1.145216 1.744937 19 1 0 -0.044476 1.146668 1.744701 20 1 0 1.212375 2.441208 0.030116 21 1 0 2.915314 1.253820 -1.391339 22 1 0 1.692362 -1.130335 2.215887 23 1 0 1.693320 1.130806 2.215241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200908 0.8808425 0.6754035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5595759196 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198426408E-01 A.U. after 19 cycles Convg = 0.4006D-08 -V/T = 0.9997 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 0.000000915 0.000002640 0.000000919 2 8 -0.000003406 -0.000002136 -0.000001713 3 6 -0.000002706 -0.000003033 -0.000001079 4 6 0.000008924 -0.000005017 -0.000003501 5 6 -0.000009143 0.000010735 -0.000000315 6 1 -0.000000274 -0.000002032 -0.000003527 7 1 0.000002784 -0.000000943 0.000000453 8 8 0.000003156 -0.000000348 0.000003009 9 8 0.000001465 -0.000000199 0.000002448 10 6 -0.000009231 -0.000018363 0.000008795 11 6 -0.000003495 0.000006701 0.000009493 12 6 0.000003633 -0.000022713 -0.000004914 13 6 0.000001663 0.000023138 0.000001783 14 6 -0.000021652 0.000009918 0.000008590 15 6 0.000021215 -0.000003021 -0.000015041 16 1 -0.000002010 0.000000310 0.000000349 17 1 0.000008854 0.000003832 -0.000010492 18 1 -0.000000238 0.000000026 0.000002076 19 1 -0.000001225 0.000000547 -0.000001582 20 1 0.000000947 0.000000448 0.000005723 21 1 -0.000000341 0.000000281 -0.000001226 22 1 0.000000681 -0.000001712 -0.000001250 23 1 -0.000000515 0.000000940 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023138 RMS 0.000007363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022524 RMS 0.000003374 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.06749 0.00192 0.00373 0.00699 0.01031 Eigenvalues --- 0.01057 0.01238 0.01487 0.01810 0.02302 Eigenvalues --- 0.02523 0.02763 0.02829 0.03084 0.03139 Eigenvalues --- 0.03602 0.03738 0.03776 0.03972 0.04035 Eigenvalues --- 0.04218 0.04309 0.04382 0.04663 0.06044 Eigenvalues --- 0.06591 0.07532 0.08677 0.08787 0.09850 Eigenvalues --- 0.09997 0.10178 0.10316 0.11154 0.13698 Eigenvalues --- 0.14270 0.15465 0.16979 0.17920 0.24042 Eigenvalues --- 0.29779 0.30032 0.31135 0.31880 0.33085 Eigenvalues --- 0.33443 0.35150 0.36342 0.36986 0.37169 Eigenvalues --- 0.39186 0.40413 0.40709 0.41192 0.43353 Eigenvalues --- 0.45057 0.48304 0.50416 0.60361 0.64603 Eigenvalues --- 0.85122 1.18831 1.196621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 R7 1 0.60350 0.57631 -0.13256 0.12571 -0.12044 D12 D4 D84 D15 D48 1 0.11818 -0.11335 -0.11267 0.10998 0.10672 RFO step: Lambda0=7.419224263D-11 Lambda=-1.51447741D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015004 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R2 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R5 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R6 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R7 2.66474 -0.00001 0.00000 -0.00001 -0.00001 2.66472 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 4.10155 0.00000 0.00000 -0.00005 -0.00005 4.10149 R10 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R11 4.10136 0.00000 0.00000 0.00004 0.00004 4.10139 R12 2.63501 -0.00001 0.00000 -0.00001 -0.00001 2.63500 R13 2.63949 0.00001 0.00000 0.00000 0.00000 2.63948 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R15 2.81528 0.00000 0.00000 -0.00003 -0.00003 2.81525 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.87625 0.00002 0.00000 0.00003 0.00003 2.87628 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.63494 0.00002 0.00000 0.00006 0.00006 2.63500 R24 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A3 2.35356 0.00000 0.00000 0.00000 0.00000 2.35357 A4 1.88351 0.00000 0.00000 -0.00001 -0.00001 1.88351 A5 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A6 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A7 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A8 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A9 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A10 1.73829 0.00000 0.00000 -0.00010 -0.00010 1.73820 A11 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A12 1.87516 0.00000 0.00000 -0.00001 -0.00001 1.87514 A13 1.56409 0.00000 0.00000 0.00009 0.00009 1.56417 A14 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A15 2.10154 0.00000 0.00000 0.00004 0.00004 2.10158 A16 1.73811 0.00000 0.00000 -0.00001 -0.00001 1.73810 A17 2.19877 0.00000 0.00000 -0.00001 -0.00001 2.19876 A18 1.87517 0.00000 0.00000 0.00001 0.00001 1.87518 A19 1.56434 0.00000 0.00000 -0.00008 -0.00008 1.56426 A20 2.06150 0.00001 0.00000 0.00001 0.00001 2.06151 A21 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A22 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A23 1.61851 0.00000 0.00000 0.00000 0.00000 1.61851 A24 1.74183 0.00000 0.00000 0.00004 0.00004 1.74187 A25 1.70264 0.00000 0.00000 -0.00004 -0.00004 1.70260 A26 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08906 A27 2.10294 -0.00001 0.00000 -0.00013 -0.00013 2.10281 A28 2.02197 0.00000 0.00000 0.00014 0.00014 2.02211 A29 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98126 A30 1.92412 0.00000 0.00000 0.00003 0.00003 1.92415 A31 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87299 A32 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A33 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A34 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A35 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A36 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A37 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A38 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92415 A39 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A40 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85502 A41 1.74177 0.00000 0.00000 0.00004 0.00004 1.74181 A42 1.61856 0.00000 0.00000 -0.00002 -0.00002 1.61855 A43 1.70258 0.00000 0.00000 0.00005 0.00005 1.70263 A44 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A45 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02210 A46 2.10280 0.00000 0.00000 0.00002 0.00002 2.10281 A47 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A48 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A49 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 D1 0.01629 0.00000 0.00000 -0.00011 -0.00011 0.01618 D2 -3.12296 0.00000 0.00000 -0.00016 -0.00016 -3.12312 D3 -0.01007 0.00000 0.00000 0.00011 0.00011 -0.00996 D4 -2.68165 0.00000 0.00000 0.00004 0.00004 -2.68161 D5 1.93907 0.00000 0.00000 0.00013 0.00013 1.93920 D6 3.12855 0.00000 0.00000 0.00018 0.00018 3.12873 D7 0.45697 0.00000 0.00000 0.00010 0.00010 0.45707 D8 -1.20549 0.00000 0.00000 0.00019 0.00019 -1.20530 D9 -0.01623 0.00000 0.00000 0.00006 0.00006 -0.01617 D10 3.12297 0.00000 0.00000 0.00012 0.00012 3.12309 D11 0.00993 0.00000 0.00000 0.00001 0.00001 0.00994 D12 2.68163 0.00000 0.00000 0.00002 0.00002 2.68165 D13 -1.93928 0.00000 0.00000 0.00006 0.00006 -1.93922 D14 -3.12863 0.00000 0.00000 -0.00007 -0.00007 -3.12870 D15 -0.45694 0.00000 0.00000 -0.00006 -0.00006 -0.45699 D16 1.20533 0.00000 0.00000 -0.00001 -0.00001 1.20532 D17 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D18 2.63797 0.00000 0.00000 0.00002 0.00002 2.63799 D19 -1.85292 0.00000 0.00000 -0.00007 -0.00007 -1.85299 D20 -2.63791 0.00000 0.00000 -0.00009 -0.00009 -2.63800 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D22 1.79228 0.00000 0.00000 -0.00009 -0.00009 1.79219 D23 1.85330 0.00000 0.00000 -0.00019 -0.00019 1.85311 D24 -1.79201 0.00000 0.00000 -0.00009 -0.00009 -1.79210 D25 0.00030 0.00000 0.00000 -0.00019 -0.00019 0.00011 D26 0.87114 0.00000 0.00000 0.00011 0.00011 0.87125 D27 2.97890 0.00000 0.00000 0.00012 0.00012 2.97902 D28 -1.18826 0.00000 0.00000 0.00014 0.00014 -1.18811 D29 -1.07188 0.00000 0.00000 0.00017 0.00017 -1.07171 D30 1.03588 0.00000 0.00000 0.00018 0.00018 1.03606 D31 -3.13127 0.00000 0.00000 0.00020 0.00020 -3.13108 D32 2.97971 0.00000 0.00000 0.00014 0.00014 2.97985 D33 -1.19571 0.00000 0.00000 0.00015 0.00015 -1.19556 D34 0.92032 0.00000 0.00000 0.00017 0.00017 0.92049 D35 -2.97932 0.00000 0.00000 0.00014 0.00014 -2.97918 D36 -0.87155 0.00000 0.00000 0.00014 0.00014 -0.87142 D37 1.18769 0.00000 0.00000 0.00028 0.00028 1.18797 D38 -1.03640 0.00000 0.00000 0.00015 0.00015 -1.03625 D39 1.07137 0.00000 0.00000 0.00015 0.00015 1.07152 D40 3.13061 0.00001 0.00000 0.00029 0.00029 3.13090 D41 1.19525 0.00000 0.00000 0.00012 0.00012 1.19537 D42 -2.98017 0.00000 0.00000 0.00012 0.00012 -2.98005 D43 -0.92092 0.00000 0.00000 0.00026 0.00026 -0.92066 D44 1.19642 0.00000 0.00000 0.00002 0.00002 1.19644 D45 -0.59966 0.00000 0.00000 -0.00004 -0.00004 -0.59969 D46 2.94907 0.00000 0.00000 -0.00005 -0.00005 2.94901 D47 -1.77606 0.00000 0.00000 0.00004 0.00004 -1.77602 D48 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71103 D49 -0.02341 0.00000 0.00000 -0.00003 -0.00003 -0.02344 D50 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D51 -2.97309 0.00000 0.00000 -0.00002 -0.00002 -2.97310 D52 2.97322 0.00000 0.00000 -0.00010 -0.00010 2.97311 D53 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D54 -1.15194 0.00000 0.00000 0.00016 0.00016 -1.15178 D55 1.01151 0.00000 0.00000 0.00016 0.00016 1.01167 D56 3.02464 0.00000 0.00000 0.00018 0.00018 3.02481 D57 0.57369 0.00000 0.00000 0.00019 0.00019 0.57388 D58 2.73714 0.00000 0.00000 0.00019 0.00019 2.73733 D59 -1.53292 0.00000 0.00000 0.00020 0.00020 -1.53272 D60 -2.95680 0.00000 0.00000 0.00015 0.00015 -2.95665 D61 -0.79335 0.00000 0.00000 0.00015 0.00015 -0.79320 D62 1.21978 0.00000 0.00000 0.00016 0.00016 1.21994 D63 0.00019 0.00000 0.00000 -0.00022 -0.00022 -0.00002 D64 2.16576 0.00000 0.00000 -0.00024 -0.00024 2.16552 D65 -2.08816 0.00000 0.00000 -0.00025 -0.00025 -2.08841 D66 -2.16533 0.00000 0.00000 -0.00023 -0.00023 -2.16556 D67 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00002 D68 2.02950 0.00000 0.00000 -0.00027 -0.00027 2.02924 D69 2.08860 0.00000 0.00000 -0.00025 -0.00025 2.08835 D70 -2.02902 0.00000 0.00000 -0.00027 -0.00027 -2.02929 D71 0.00025 0.00000 0.00000 -0.00028 -0.00028 -0.00003 D72 1.15170 0.00000 0.00000 0.00012 0.00012 1.15182 D73 -0.57396 0.00000 0.00000 0.00012 0.00012 -0.57384 D74 2.95649 0.00000 0.00000 0.00019 0.00019 2.95668 D75 -1.01178 0.00000 0.00000 0.00014 0.00014 -1.01163 D76 -2.73743 0.00000 0.00000 0.00014 0.00014 -2.73729 D77 0.79302 0.00000 0.00000 0.00021 0.00021 0.79323 D78 -3.02491 0.00000 0.00000 0.00015 0.00015 -3.02476 D79 1.53262 0.00000 0.00000 0.00014 0.00014 1.53276 D80 -1.22011 0.00000 0.00000 0.00021 0.00021 -1.21990 D81 -1.19640 0.00000 0.00000 0.00000 0.00000 -1.19640 D82 1.77612 0.00000 0.00000 -0.00006 -0.00006 1.77605 D83 0.59965 0.00000 0.00000 0.00003 0.00003 0.59968 D84 -2.71102 0.00000 0.00000 -0.00003 -0.00003 -2.71105 D85 -2.94898 0.00000 0.00000 -0.00005 -0.00005 -2.94903 D86 0.02354 0.00000 0.00000 -0.00011 -0.00011 0.02342 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.535284D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1704 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1703 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3968 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4898 -DE/DX = 0.0 ! ! R16 R(11,17) 1.1023 -DE/DX = 0.0 ! ! R17 R(12,13) 1.522 -DE/DX = 0.0 ! ! R18 R(12,18) 1.124 -DE/DX = 0.0 ! ! R19 R(12,22) 1.1262 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4898 -DE/DX = 0.0 ! ! R21 R(13,19) 1.124 -DE/DX = 0.0 ! ! R22 R(13,23) 1.1262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3944 -DE/DX = 0.0 ! ! R24 R(14,20) 1.1022 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0509 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.0996 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9174 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0505 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.099 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8503 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9869 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.4086 -DE/DX = 0.0 ! ! A10 A(3,4,14) 99.5969 -DE/DX = 0.0 ! ! A11 A(5,4,6) 125.9824 -DE/DX = 0.0 ! ! A12 A(5,4,14) 107.4387 -DE/DX = 0.0 ! ! A13 A(6,4,14) 89.6157 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9855 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.4092 -DE/DX = 0.0 ! ! A16 A(1,5,11) 99.5863 -DE/DX = 0.0 ! ! A17 A(4,5,7) 125.9801 -DE/DX = 0.0 ! ! A18 A(4,5,11) 107.4391 -DE/DX = 0.0 ! ! A19 A(7,5,11) 89.6301 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.1152 -DE/DX = 0.0 ! ! A21 A(11,10,16) 120.7684 -DE/DX = 0.0 ! ! A22 A(15,10,16) 120.3956 -DE/DX = 0.0 ! ! A23 A(5,11,10) 92.7337 -DE/DX = 0.0 ! ! A24 A(5,11,12) 99.7994 -DE/DX = 0.0 ! ! A25 A(5,11,17) 97.5543 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.6948 -DE/DX = 0.0 ! ! A27 A(10,11,17) 120.4897 -DE/DX = 0.0 ! ! A28 A(12,11,17) 115.8503 -DE/DX = 0.0 ! ! A29 A(11,12,13) 113.519 -DE/DX = 0.0 ! ! A30 A(11,12,18) 110.2441 -DE/DX = 0.0 ! ! A31 A(11,12,22) 107.3154 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.026 -DE/DX = 0.0 ! ! A33 A(13,12,22) 109.156 -DE/DX = 0.0 ! ! A34 A(18,12,22) 106.285 -DE/DX = 0.0 ! ! A35 A(12,13,14) 113.5172 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.0263 -DE/DX = 0.0 ! ! A37 A(12,13,23) 109.1566 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.2468 -DE/DX = 0.0 ! ! A39 A(14,13,23) 107.3136 -DE/DX = 0.0 ! ! A40 A(19,13,23) 106.2851 -DE/DX = 0.0 ! ! A41 A(4,14,13) 99.7961 -DE/DX = 0.0 ! ! A42 A(4,14,15) 92.7369 -DE/DX = 0.0 ! ! A43 A(4,14,20) 97.5504 -DE/DX = 0.0 ! ! A44 A(13,14,15) 119.6943 -DE/DX = 0.0 ! ! A45 A(13,14,20) 115.8603 -DE/DX = 0.0 ! ! A46 A(15,14,20) 120.4815 -DE/DX = 0.0 ! ! A47 A(10,15,14) 118.1181 -DE/DX = 0.0 ! ! A48 A(10,15,21) 120.3937 -DE/DX = 0.0 ! ! A49 A(14,15,21) 120.7677 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.9331 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -178.9327 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.5771 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -153.6475 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 111.1007 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.2529 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) 26.1825 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) -69.0693 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9302 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 178.933 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.5692 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 153.6461 -DE/DX = 0.0 ! ! D13 D(2,3,4,14) -111.1128 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.2575 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -26.1805 -DE/DX = 0.0 ! ! D16 D(8,3,4,14) 69.0605 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0047 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 151.1444 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) -106.1642 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) -151.141 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.0014 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) 102.6901 -DE/DX = 0.0 ! ! D23 D(14,4,5,1) 106.186 -DE/DX = 0.0 ! ! D24 D(14,4,5,7) -102.6744 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) 0.0171 -DE/DX = 0.0 ! ! D26 D(3,4,14,13) 49.9126 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 170.6785 -DE/DX = 0.0 ! ! D28 D(3,4,14,20) -68.082 -DE/DX = 0.0 ! ! D29 D(5,4,14,13) -61.4141 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 59.3517 -DE/DX = 0.0 ! ! D31 D(5,4,14,20) -179.4088 -DE/DX = 0.0 ! ! D32 D(6,4,14,13) 170.7248 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) -68.5094 -DE/DX = 0.0 ! ! D34 D(6,4,14,20) 52.7302 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) -170.7024 -DE/DX = 0.0 ! ! D36 D(1,5,11,12) -49.9364 -DE/DX = 0.0 ! ! D37 D(1,5,11,17) 68.0497 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) -59.3813 -DE/DX = 0.0 ! ! D39 D(4,5,11,12) 61.3847 -DE/DX = 0.0 ! ! D40 D(4,5,11,17) 179.3708 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) 68.483 -DE/DX = 0.0 ! ! D42 D(7,5,11,12) -170.7509 -DE/DX = 0.0 ! ! D43 D(7,5,11,17) -52.7648 -DE/DX = 0.0 ! ! D44 D(15,10,11,5) 68.5498 -DE/DX = 0.0 ! ! D45 D(15,10,11,12) -34.3579 -DE/DX = 0.0 ! ! D46 D(15,10,11,17) 168.9692 -DE/DX = 0.0 ! ! D47 D(16,10,11,5) -101.7605 -DE/DX = 0.0 ! ! D48 D(16,10,11,12) 155.3317 -DE/DX = 0.0 ! ! D49 D(16,10,11,17) -1.3412 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) 0.005 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) -170.3453 -DE/DX = 0.0 ! ! D52 D(16,10,15,14) 170.3529 -DE/DX = 0.0 ! ! D53 D(16,10,15,21) 0.0027 -DE/DX = 0.0 ! ! D54 D(5,11,12,13) -66.0014 -DE/DX = 0.0 ! ! D55 D(5,11,12,18) 57.9554 -DE/DX = 0.0 ! ! D56 D(5,11,12,22) 173.2988 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) 32.8699 -DE/DX = 0.0 ! ! D58 D(10,11,12,18) 156.8266 -DE/DX = 0.0 ! ! D59 D(10,11,12,22) -87.8299 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) -169.4121 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -45.4554 -DE/DX = 0.0 ! ! D62 D(17,11,12,22) 69.8881 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) 0.0111 -DE/DX = 0.0 ! ! D64 D(11,12,13,19) 124.0887 -DE/DX = 0.0 ! ! D65 D(11,12,13,23) -119.6427 -DE/DX = 0.0 ! ! D66 D(18,12,13,14) -124.0641 -DE/DX = 0.0 ! ! D67 D(18,12,13,19) 0.0135 -DE/DX = 0.0 ! ! D68 D(18,12,13,23) 116.2821 -DE/DX = 0.0 ! ! D69 D(22,12,13,14) 119.6679 -DE/DX = 0.0 ! ! D70 D(22,12,13,19) -116.2544 -DE/DX = 0.0 ! ! D71 D(22,12,13,23) 0.0141 -DE/DX = 0.0 ! ! D72 D(12,13,14,4) 65.9873 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -32.8856 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 169.3946 -DE/DX = 0.0 ! ! D75 D(19,13,14,4) -57.9706 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -156.8434 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 45.4368 -DE/DX = 0.0 ! ! D78 D(23,13,14,4) -173.3146 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 87.8125 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -69.9073 -DE/DX = 0.0 ! ! D81 D(4,14,15,10) -68.5486 -DE/DX = 0.0 ! ! D82 D(4,14,15,21) 101.764 -DE/DX = 0.0 ! ! D83 D(13,14,15,10) 34.3572 -DE/DX = 0.0 ! ! D84 D(13,14,15,21) -155.3303 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -168.9639 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) 1.3486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636330 -1.139008 -0.252613 2 8 0 -2.284653 0.001450 0.263235 3 6 0 -1.631700 1.140627 -0.249601 4 6 0 -0.502041 0.704711 -1.114782 5 6 0 -0.504850 -0.705403 -1.116596 6 1 0 -0.144872 1.346970 -1.923272 7 1 0 -0.150246 -1.346963 -1.926770 8 8 0 -2.089490 2.220068 0.089429 9 8 0 -2.098494 -2.217479 0.083553 10 6 0 2.095021 -0.704721 -0.687576 11 6 0 1.159869 -1.360735 0.112081 12 6 0 0.759981 -0.766838 1.418536 13 6 0 0.763405 0.755204 1.420292 14 6 0 1.165715 1.350258 0.115132 15 6 0 2.097972 0.692031 -0.686024 16 1 0 2.700217 -1.261495 -1.417380 17 1 0 0.998349 -2.446110 0.007991 18 1 0 -0.250826 -1.149837 1.726759 19 1 0 -0.245594 1.142039 1.729640 20 1 0 1.008865 2.436523 0.013260 21 1 0 2.705497 1.247833 -1.414635 22 1 0 1.488220 -1.138913 2.192797 23 1 0 1.493496 1.122221 2.195226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.279641 1.409635 0.000000 4 C 2.330074 2.360341 1.488184 0.000000 5 C 1.488196 2.360355 2.330086 1.410118 0.000000 6 H 3.345988 3.342140 2.248202 1.092576 2.234401 7 H 2.248220 3.342160 3.345999 2.234379 1.092577 8 O 3.406719 2.233957 1.220535 2.503283 3.538921 9 O 1.220534 2.233962 3.406723 3.538907 2.503285 10 C 3.781636 4.536988 4.181576 2.985588 2.635030 11 C 2.828585 3.707172 3.765698 2.921165 2.170344 12 C 2.945090 3.345861 3.484429 3.189962 2.833808 13 C 3.485022 3.346279 2.945102 2.833815 3.190242 14 C 3.766050 3.707594 2.828871 2.170445 2.921247 15 C 4.181573 4.537113 3.781819 2.635159 2.985447 16 H 4.491918 5.410030 5.089146 3.769879 3.266828 17 H 2.952620 4.102901 4.455131 3.665987 2.560149 18 H 2.416124 2.757502 3.325513 3.402472 2.889069 19 H 3.326658 2.758451 2.416338 2.889249 3.403133 20 H 4.455576 4.103575 2.953138 2.560173 3.666006 21 H 5.089083 5.410205 4.492224 3.266986 3.769653 22 H 3.967725 4.388417 4.571161 4.277870 3.887460 23 H 4.571749 4.388978 3.967918 3.887498 4.278056 6 7 8 9 10 6 H 0.000000 7 H 2.693941 0.000000 8 O 2.931690 4.533149 0.000000 9 O 4.533132 2.931701 4.437560 0.000000 10 C 3.279253 2.643728 5.164131 4.524228 0.000000 11 C 3.629969 2.423531 4.835390 3.369236 1.394386 12 C 4.056430 3.515129 4.336775 3.472379 2.494373 13 C 3.514908 4.056685 3.472180 4.337531 2.889237 14 C 2.423374 3.629892 3.369509 4.835783 2.393926 15 C 2.643875 3.278938 4.524495 5.164090 1.396756 16 H 3.892884 2.896882 6.110077 5.118040 1.099488 17 H 4.407288 2.504136 5.595944 3.106190 2.172312 18 H 4.423573 3.660225 4.173463 2.693299 3.395605 19 H 3.660042 4.424201 2.693026 4.174830 3.838220 20 H 2.503675 4.407042 3.106840 5.596459 3.396809 21 H 2.897092 3.892367 5.118530 6.109933 2.171120 22 H 5.078251 4.438321 5.339187 4.298457 2.975446 23 H 4.438107 5.078347 4.298539 5.339958 3.465558 11 12 13 14 15 11 C 0.000000 12 C 1.489782 0.000000 13 C 2.519087 1.522046 0.000000 14 C 2.711000 2.519043 1.489761 0.000000 15 C 2.393920 2.889237 2.494319 1.394351 0.000000 16 H 2.172964 3.471545 3.983805 3.394781 2.171139 17 H 1.102253 2.205994 3.506879 3.801565 3.396874 18 H 2.154466 1.124019 2.179854 3.294602 3.838079 19 H 3.294799 2.179857 1.124017 2.154480 3.395620 20 H 3.801543 3.506888 2.206088 1.102248 2.172188 21 H 3.394768 3.983816 3.471486 2.172925 1.099489 22 H 2.118113 1.126167 2.170207 3.258324 3.465800 23 H 3.258201 2.170215 1.126169 2.118073 2.975240 16 17 18 19 20 16 H 0.000000 17 H 2.516218 0.000000 18 H 4.313552 2.488960 0.000000 19 H 4.935434 4.169686 2.291885 0.000000 20 H 4.310770 4.882646 4.169517 2.489038 0.000000 21 H 2.509335 4.310850 4.935283 4.313536 2.516034 22 H 3.810164 2.592704 1.800441 2.902304 4.214725 23 H 4.493239 4.214517 2.902477 1.800443 2.592920 21 22 23 21 H 0.000000 22 H 4.493538 0.000000 23 H 3.809963 2.261141 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 -1.425233 -1.139728 -0.238366 2 8 0 -2.077190 0.000190 0.274084 3 6 0 -1.424958 1.139913 -0.238456 4 6 0 -0.292020 0.704979 -1.099836 5 6 0 -0.292135 -0.705139 -1.099731 6 1 0 0.066216 1.346819 -1.908187 7 1 0 0.065988 -1.347122 -1.908019 8 8 0 -1.885765 2.218938 0.097800 9 8 0 -1.886291 -2.218621 0.097963 10 6 0 2.306502 -0.698905 -0.663345 11 6 0 1.370338 -1.355616 0.134553 12 6 0 0.965614 -0.760706 1.439058 13 6 0 0.966131 0.761340 1.438744 14 6 0 1.371007 1.355384 0.133916 15 6 0 2.306786 0.697850 -0.663694 16 1 0 2.914827 -1.255515 -1.390670 17 1 0 1.211184 -2.441438 0.031490 18 1 0 -0.045330 -1.145216 1.744937 19 1 0 -0.044476 1.146668 1.744701 20 1 0 1.212375 2.441208 0.030116 21 1 0 2.915314 1.253820 -1.391339 22 1 0 1.692362 -1.130335 2.215887 23 1 0 1.693320 1.130806 2.215241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200908 0.8808425 0.6754035 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677304 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677295 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205223 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205151 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829381 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263256 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080733 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151519 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151508 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080701 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148989 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892511 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892504 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861890 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897106 Mulliken atomic charges: 1 1 C 0.322696 2 O -0.264539 3 C 0.322705 4 C -0.205223 5 C -0.205151 6 H 0.170623 7 H 0.170619 8 O -0.263256 9 O -0.263254 10 C -0.148935 11 C -0.080733 12 C -0.151519 13 C -0.151508 14 C -0.080701 15 C -0.148989 16 H 0.140079 17 H 0.138120 18 H 0.107489 19 H 0.107496 20 H 0.138110 21 H 0.140075 22 H 0.102900 23 H 0.102894 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322696 2 O -0.264539 3 C 0.322705 4 C -0.034600 5 C -0.034532 8 O -0.263256 9 O -0.263254 10 C -0.008856 11 C 0.057387 12 C 0.058871 13 C 0.058883 14 C 0.057409 15 C -0.008914 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0007 Z= -1.7786 Tot= 5.5640 N-N= 4.705595759196D+02 E-N=-7.441675666962D+02 KE=-1.462534834718D+02 1|1|UNPC-CH-LAPTOP-03|FTS|RAM1|ZDO|C10H10O3|RW507|16-Feb-2010|0||# opt =(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required|| 0,1|C,-1.6363297986,-1.139007809,-0.2526134129|O,-2.284653006,0.001449 9255,0.2632349245|C,-1.6317004728,1.1406267026,-0.2496012876|C,-0.5020 413762,0.7047107727,-1.1147822702|C,-0.5048498715,-0.705403188,-1.1165 962587|H,-0.1448717735,1.346969974,-1.9232723952|H,-0.1502459027,-1.34 69630053,-1.9267703564|O,-2.0894899605,2.2200677823,0.0894290054|O,-2. 0984939976,-2.2174789097,0.0835534063|C,2.0950206586,-0.7047206495,-0. 687575934|C,1.1598690147,-1.3607346901,0.1120805782|C,0.7599809066,-0. 7668376496,1.418536225|C,0.7634047537,0.7552035612,1.4202924575|C,1.16 57150859,1.3502575892,0.1151315135|C,2.0979717898,0.6920310887,-0.6860 240103|H,2.7002171736,-1.2614947658,-1.4173802488|H,0.9983491468,-2.44 6109685,0.0079911588|H,-0.2508255633,-1.1498373368,1.7267586361|H,-0.2 455935251,1.1420394108,1.7296397111|H,1.0088646499,2.4365225069,0.0132 598107|H,2.7054970248,1.2478331144,-1.414634694|H,1.4882195085,-1.1389 127873,2.1927974777|H,1.4934962548,1.122221138,2.1952259231||Version=I A32W-G09RevA.02|State=1-A|HF=-0.0504198|RMSD=4.006e-009|RMSF=7.363e-00 6|Dipole=2.0722116,-0.0032671,-0.7056211|PG=C01 [X(C10H10O3)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 17:19:19 2010. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr3PhysicalComputational\dar_exo_ts.chk Charge = 0 Multiplicity = 1 C,0,-1.6363297986,-1.139007809,-0.2526134129 O,0,-2.284653006,0.0014499255,0.2632349245 C,0,-1.6317004728,1.1406267026,-0.2496012876 C,0,-0.5020413762,0.7047107727,-1.1147822702 C,0,-0.5048498715,-0.705403188,-1.1165962587 H,0,-0.1448717735,1.346969974,-1.9232723952 H,0,-0.1502459027,-1.3469630053,-1.9267703564 O,0,-2.0894899605,2.2200677823,0.0894290054 O,0,-2.0984939976,-2.2174789097,0.0835534063 C,0,2.0950206586,-0.7047206495,-0.687575934 C,0,1.1598690147,-1.3607346901,0.1120805782 C,0,0.7599809066,-0.7668376496,1.418536225 C,0,0.7634047537,0.7552035612,1.4202924575 C,0,1.1657150859,1.3502575892,0.1151315135 C,0,2.0979717898,0.6920310887,-0.6860240103 H,0,2.7002171736,-1.2614947658,-1.4173802488 H,0,0.9983491468,-2.446109685,0.0079911588 H,0,-0.2508255633,-1.1498373368,1.7267586361 H,0,-0.2455935251,1.1420394108,1.7296397111 H,0,1.0088646499,2.4365225069,0.0132598107 H,0,2.7054970248,1.2478331144,-1.414634694 H,0,1.4882195085,-1.1389127873,2.1927974777 H,0,1.4934962548,1.122221138,2.1952259231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2205 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4101 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3968 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.522 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.124 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.124 calculate D2E/DX2 analytically ! ! R22 R(13,23) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3944 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.1022 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0509 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.0996 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8493 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9174 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0505 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.099 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.8503 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9869 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.4086 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 99.5969 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 125.9824 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 107.4387 calculate D2E/DX2 analytically ! ! A13 A(6,4,14) 89.6157 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9855 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.4092 calculate D2E/DX2 analytically ! ! A16 A(1,5,11) 99.5863 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 125.9801 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 107.4391 calculate D2E/DX2 analytically ! ! A19 A(7,5,11) 89.6301 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.1152 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 120.7684 calculate D2E/DX2 analytically ! ! A22 A(15,10,16) 120.3956 calculate D2E/DX2 analytically ! ! A23 A(5,11,10) 92.7337 calculate D2E/DX2 analytically ! ! A24 A(5,11,12) 99.7994 calculate D2E/DX2 analytically ! ! A25 A(5,11,17) 97.5543 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 119.6948 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 120.4897 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 115.8503 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 113.519 calculate D2E/DX2 analytically ! ! A30 A(11,12,18) 110.2441 calculate D2E/DX2 analytically ! ! A31 A(11,12,22) 107.3154 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 110.026 calculate D2E/DX2 analytically ! ! A33 A(13,12,22) 109.156 calculate D2E/DX2 analytically ! ! A34 A(18,12,22) 106.285 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 113.5172 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.0263 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 109.1566 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.2468 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 107.3136 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 106.2851 calculate D2E/DX2 analytically ! ! A41 A(4,14,13) 99.7961 calculate D2E/DX2 analytically ! ! A42 A(4,14,15) 92.7369 calculate D2E/DX2 analytically ! ! A43 A(4,14,20) 97.5504 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 119.6943 calculate D2E/DX2 analytically ! ! A45 A(13,14,20) 115.8603 calculate D2E/DX2 analytically ! ! A46 A(15,14,20) 120.4815 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 118.1181 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 120.3937 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 120.7677 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.9331 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -178.9327 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -0.5771 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -153.6475 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) 111.1007 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 179.2529 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) 26.1825 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,11) -69.0693 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9302 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 178.933 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.5692 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 153.6461 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,14) -111.1128 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -179.2575 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -26.1805 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,14) 69.0605 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0047 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 151.1444 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,11) -106.1642 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) -151.141 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) -0.0014 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,11) 102.6901 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,1) 106.186 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,7) -102.6744 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,11) 0.0171 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,13) 49.9126 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 170.6785 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,20) -68.082 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,13) -61.4141 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 59.3517 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,20) -179.4088 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,13) 170.7248 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) -68.5094 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,20) 52.7302 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,10) -170.7024 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,12) -49.9364 calculate D2E/DX2 analytically ! ! D37 D(1,5,11,17) 68.0497 calculate D2E/DX2 analytically ! ! D38 D(4,5,11,10) -59.3813 calculate D2E/DX2 analytically ! ! D39 D(4,5,11,12) 61.3847 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,17) 179.3708 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,10) 68.483 calculate D2E/DX2 analytically ! ! D42 D(7,5,11,12) -170.7509 calculate D2E/DX2 analytically ! ! D43 D(7,5,11,17) -52.7648 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,5) 68.5498 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,12) -34.3579 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,17) 168.9692 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,5) -101.7605 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,12) 155.3317 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,17) -1.3412 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) 0.005 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) -170.3453 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,14) 170.3529 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,21) 0.0027 calculate D2E/DX2 analytically ! ! D54 D(5,11,12,13) -66.0014 calculate D2E/DX2 analytically ! ! D55 D(5,11,12,18) 57.9554 calculate D2E/DX2 analytically ! ! D56 D(5,11,12,22) 173.2988 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,13) 32.8699 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,18) 156.8266 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,22) -87.8299 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) -169.4121 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) -45.4554 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,22) 69.8881 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) 0.0111 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,19) 124.0887 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,23) -119.6427 calculate D2E/DX2 analytically ! ! D66 D(18,12,13,14) -124.0641 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,19) 0.0135 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,23) 116.2821 calculate D2E/DX2 analytically ! ! D69 D(22,12,13,14) 119.6679 calculate D2E/DX2 analytically ! ! D70 D(22,12,13,19) -116.2544 calculate D2E/DX2 analytically ! ! D71 D(22,12,13,23) 0.0141 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,4) 65.9873 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -32.8856 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 169.3946 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,4) -57.9706 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -156.8434 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 45.4368 calculate D2E/DX2 analytically ! ! D78 D(23,13,14,4) -173.3146 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 87.8125 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -69.9073 calculate D2E/DX2 analytically ! ! D81 D(4,14,15,10) -68.5486 calculate D2E/DX2 analytically ! ! D82 D(4,14,15,21) 101.764 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,10) 34.3572 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,21) -155.3303 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -168.9639 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) 1.3486 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 -1.636330 -1.139008 -0.252613 2 8 0 -2.284653 0.001450 0.263235 3 6 0 -1.631700 1.140627 -0.249601 4 6 0 -0.502041 0.704711 -1.114782 5 6 0 -0.504850 -0.705403 -1.116596 6 1 0 -0.144872 1.346970 -1.923272 7 1 0 -0.150246 -1.346963 -1.926770 8 8 0 -2.089490 2.220068 0.089429 9 8 0 -2.098494 -2.217479 0.083553 10 6 0 2.095021 -0.704721 -0.687576 11 6 0 1.159869 -1.360735 0.112081 12 6 0 0.759981 -0.766838 1.418536 13 6 0 0.763405 0.755204 1.420292 14 6 0 1.165715 1.350258 0.115132 15 6 0 2.097972 0.692031 -0.686024 16 1 0 2.700217 -1.261495 -1.417380 17 1 0 0.998349 -2.446110 0.007991 18 1 0 -0.250826 -1.149837 1.726759 19 1 0 -0.245594 1.142039 1.729640 20 1 0 1.008865 2.436523 0.013260 21 1 0 2.705497 1.247833 -1.414635 22 1 0 1.488220 -1.138913 2.192797 23 1 0 1.493496 1.122221 2.195226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.279641 1.409635 0.000000 4 C 2.330074 2.360341 1.488184 0.000000 5 C 1.488196 2.360355 2.330086 1.410118 0.000000 6 H 3.345988 3.342140 2.248202 1.092576 2.234401 7 H 2.248220 3.342160 3.345999 2.234379 1.092577 8 O 3.406719 2.233957 1.220535 2.503283 3.538921 9 O 1.220534 2.233962 3.406723 3.538907 2.503285 10 C 3.781636 4.536988 4.181576 2.985588 2.635030 11 C 2.828585 3.707172 3.765698 2.921165 2.170344 12 C 2.945090 3.345861 3.484429 3.189962 2.833808 13 C 3.485022 3.346279 2.945102 2.833815 3.190242 14 C 3.766050 3.707594 2.828871 2.170445 2.921247 15 C 4.181573 4.537113 3.781819 2.635159 2.985447 16 H 4.491918 5.410030 5.089146 3.769879 3.266828 17 H 2.952620 4.102901 4.455131 3.665987 2.560149 18 H 2.416124 2.757502 3.325513 3.402472 2.889069 19 H 3.326658 2.758451 2.416338 2.889249 3.403133 20 H 4.455576 4.103575 2.953138 2.560173 3.666006 21 H 5.089083 5.410205 4.492224 3.266986 3.769653 22 H 3.967725 4.388417 4.571161 4.277870 3.887460 23 H 4.571749 4.388978 3.967918 3.887498 4.278056 6 7 8 9 10 6 H 0.000000 7 H 2.693941 0.000000 8 O 2.931690 4.533149 0.000000 9 O 4.533132 2.931701 4.437560 0.000000 10 C 3.279253 2.643728 5.164131 4.524228 0.000000 11 C 3.629969 2.423531 4.835390 3.369236 1.394386 12 C 4.056430 3.515129 4.336775 3.472379 2.494373 13 C 3.514908 4.056685 3.472180 4.337531 2.889237 14 C 2.423374 3.629892 3.369509 4.835783 2.393926 15 C 2.643875 3.278938 4.524495 5.164090 1.396756 16 H 3.892884 2.896882 6.110077 5.118040 1.099488 17 H 4.407288 2.504136 5.595944 3.106190 2.172312 18 H 4.423573 3.660225 4.173463 2.693299 3.395605 19 H 3.660042 4.424201 2.693026 4.174830 3.838220 20 H 2.503675 4.407042 3.106840 5.596459 3.396809 21 H 2.897092 3.892367 5.118530 6.109933 2.171120 22 H 5.078251 4.438321 5.339187 4.298457 2.975446 23 H 4.438107 5.078347 4.298539 5.339958 3.465558 11 12 13 14 15 11 C 0.000000 12 C 1.489782 0.000000 13 C 2.519087 1.522046 0.000000 14 C 2.711000 2.519043 1.489761 0.000000 15 C 2.393920 2.889237 2.494319 1.394351 0.000000 16 H 2.172964 3.471545 3.983805 3.394781 2.171139 17 H 1.102253 2.205994 3.506879 3.801565 3.396874 18 H 2.154466 1.124019 2.179854 3.294602 3.838079 19 H 3.294799 2.179857 1.124017 2.154480 3.395620 20 H 3.801543 3.506888 2.206088 1.102248 2.172188 21 H 3.394768 3.983816 3.471486 2.172925 1.099489 22 H 2.118113 1.126167 2.170207 3.258324 3.465800 23 H 3.258201 2.170215 1.126169 2.118073 2.975240 16 17 18 19 20 16 H 0.000000 17 H 2.516218 0.000000 18 H 4.313552 2.488960 0.000000 19 H 4.935434 4.169686 2.291885 0.000000 20 H 4.310770 4.882646 4.169517 2.489038 0.000000 21 H 2.509335 4.310850 4.935283 4.313536 2.516034 22 H 3.810164 2.592704 1.800441 2.902304 4.214725 23 H 4.493239 4.214517 2.902477 1.800443 2.592920 21 22 23 21 H 0.000000 22 H 4.493538 0.000000 23 H 3.809963 2.261141 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 -1.425233 -1.139728 -0.238366 2 8 0 -2.077190 0.000190 0.274084 3 6 0 -1.424958 1.139913 -0.238456 4 6 0 -0.292020 0.704979 -1.099836 5 6 0 -0.292135 -0.705139 -1.099731 6 1 0 0.066216 1.346819 -1.908187 7 1 0 0.065988 -1.347122 -1.908019 8 8 0 -1.885765 2.218938 0.097800 9 8 0 -1.886291 -2.218621 0.097963 10 6 0 2.306502 -0.698905 -0.663345 11 6 0 1.370338 -1.355616 0.134553 12 6 0 0.965614 -0.760706 1.439058 13 6 0 0.966131 0.761340 1.438744 14 6 0 1.371007 1.355384 0.133916 15 6 0 2.306786 0.697850 -0.663694 16 1 0 2.914827 -1.255515 -1.390670 17 1 0 1.211184 -2.441438 0.031490 18 1 0 -0.045330 -1.145216 1.744937 19 1 0 -0.044476 1.146668 1.744701 20 1 0 1.212375 2.441208 0.030116 21 1 0 2.915314 1.253820 -1.391339 22 1 0 1.692362 -1.130335 2.215887 23 1 0 1.693320 1.130806 2.215241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200908 0.8808425 0.6754035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5595759196 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\Yr3PhysicalComputational\dar_ex o_ts.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198426418E-01 A.U. after 2 cycles Convg = 0.1041D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.78D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677303 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677295 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205223 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205151 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829381 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263256 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080733 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151519 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151508 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080701 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148988 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892511 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892504 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861890 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897106 Mulliken atomic charges: 1 1 C 0.322697 2 O -0.264539 3 C 0.322705 4 C -0.205223 5 C -0.205151 6 H 0.170623 7 H 0.170619 8 O -0.263256 9 O -0.263254 10 C -0.148935 11 C -0.080733 12 C -0.151519 13 C -0.151508 14 C -0.080701 15 C -0.148988 16 H 0.140079 17 H 0.138120 18 H 0.107489 19 H 0.107496 20 H 0.138110 21 H 0.140075 22 H 0.102900 23 H 0.102894 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322697 2 O -0.264539 3 C 0.322705 4 C -0.034600 5 C -0.034532 8 O -0.263256 9 O -0.263254 10 C -0.008856 11 C 0.057387 12 C 0.058871 13 C 0.058883 14 C 0.057409 15 C -0.008914 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154979 2 O -0.819607 3 C 1.155044 4 C -0.136181 5 C -0.135938 6 H 0.094453 7 H 0.094437 8 O -0.718168 9 O -0.718162 10 C -0.157006 11 C -0.119553 12 C -0.063168 13 C -0.063170 14 C -0.119369 15 C -0.157152 16 H 0.140658 17 H 0.098379 18 H 0.057104 19 H 0.057115 20 H 0.098357 21 H 0.140650 22 H 0.058142 23 H 0.058137 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154979 2 O -0.819607 3 C 1.155044 4 C -0.041727 5 C -0.041501 6 H 0.000000 7 H 0.000000 8 O -0.718168 9 O -0.718162 10 C -0.016348 11 C -0.021175 12 C 0.052077 13 C 0.052083 14 C -0.021011 15 C -0.016502 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0007 Z= -1.7786 Tot= 5.5640 N-N= 4.705595759196D+02 E-N=-7.441675666765D+02 KE=-1.462534834841D+02 Exact polarizability: 112.811 0.001 122.737 -7.070 -0.004 70.263 Approx polarizability: 87.614 0.002 117.866 -8.108 -0.006 51.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1976 -1.7040 -1.3444 -0.0046 0.1407 0.9917 Low frequencies --- 1.8881 60.8293 123.8589 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3347752 16.5330300 8.9842619 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1976 60.8293 123.8589 Red. masses -- 7.0432 4.4892 7.1641 Frc consts -- 2.7374 0.0098 0.0648 IR Inten -- 96.9142 0.5529 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 2 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 4 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 5 6 0.25 -0.13 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 6 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 7 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 8 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 9 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 10 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 11 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 12 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 13 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.05 -0.04 0.00 14 6 -0.32 -0.07 -0.16 0.09 0.04 -0.12 0.15 -0.06 0.03 15 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 16 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 17 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 18 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 19 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 20 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 21 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 22 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 23 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 4 5 6 A A A Frequencies -- 139.2067 167.5022 218.9089 Red. masses -- 8.3669 14.3961 4.4321 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1518 0.3655 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 3 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 4 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 5 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 6 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 8 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 11 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 12 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 13 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 14 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 15 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 16 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 17 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 18 1 -0.24 -0.01 -0.05 -0.10 0.00 0.01 0.22 -0.20 0.16 19 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 20 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 21 1 -0.04 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 22 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 23 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7532 257.8106 359.4468 Red. masses -- 3.8326 1.9113 3.0033 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3478 0.1320 2.8103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 2 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 4 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 5 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 6 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 7 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 8 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 9 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 10 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 11 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 12 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 13 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 14 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 15 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 16 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 17 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 18 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.29 -0.20 0.00 -0.24 19 1 -0.15 0.01 -0.27 0.27 0.11 0.28 -0.20 0.00 -0.24 20 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 21 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 22 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 23 1 -0.23 -0.01 -0.05 0.40 -0.21 -0.14 -0.33 -0.01 0.12 10 11 12 A A A Frequencies -- 390.6257 446.5970 500.8126 Red. masses -- 11.0309 7.0442 2.1241 Frc consts -- 0.9917 0.8278 0.3139 IR Inten -- 19.5819 0.0296 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 2 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 4 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 5 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 6 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 7 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 8 8 0.31 0.28 -0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 10 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 11 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 12 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 13 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 14 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 15 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 16 1 0.15 0.00 0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 17 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 18 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 19 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 20 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 21 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 22 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 23 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 13 14 15 A A A Frequencies -- 554.9239 581.9291 601.5137 Red. masses -- 6.2303 5.5740 5.5634 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4622 0.4708 1.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 2 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 3 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 4 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 5 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 6 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 7 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 8 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 9 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 10 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 11 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 12 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 13 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 14 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 15 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 16 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 17 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 18 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 19 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 20 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 21 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 22 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 23 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 16 17 18 A A A Frequencies -- 674.2384 698.0994 734.5507 Red. masses -- 6.7832 12.1764 6.0657 Frc consts -- 1.8168 3.4962 1.9283 IR Inten -- 9.2652 0.8764 4.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 0.05 -0.39 0.05 0.09 -0.06 0.30 2 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 3 6 0.27 -0.03 0.32 0.05 0.39 0.05 -0.09 -0.06 -0.30 4 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 5 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 6 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 7 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 8 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 9 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 10 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 11 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 12 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 13 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 15 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 17 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 18 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 20 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 21 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 22 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 23 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.5458 802.3534 819.7731 Red. masses -- 5.8261 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5759 72.0915 0.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 2 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 4 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 5 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 6 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 7 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 8 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 11 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 12 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 13 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 14 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 15 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 16 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.03 0.04 17 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 18 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 19 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 20 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 21 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.02 0.04 22 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 23 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 22 23 24 A A A Frequencies -- 877.5952 891.9332 971.0797 Red. masses -- 1.5091 1.1532 1.4851 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2858 13.6358 1.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 4 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 5 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 -0.01 0.02 6 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 0.41 0.16 0.32 7 1 0.02 -0.07 0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 11 6 0.03 0.08 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 12 6 0.03 -0.02 0.06 0.02 0.01 0.00 0.02 -0.02 0.07 13 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 14 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 15 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 16 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 17 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 18 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 19 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 20 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 21 1 0.05 -0.01 0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 22 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 23 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7693 984.8508 996.8626 Red. masses -- 1.3220 1.4603 2.0543 Frc consts -- 0.7432 0.8345 1.2028 IR Inten -- 0.0542 2.7321 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 2 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 5 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 6 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 7 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 8 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 11 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 12 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 13 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 14 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 15 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 16 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 17 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 18 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 19 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 20 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 21 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 22 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 23 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1410 1063.8906 1068.9979 Red. masses -- 1.6383 2.0730 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0560 1.9130 19.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 2 8 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 3 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 4 6 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 5 6 0.00 0.00 0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 6 1 0.22 -0.03 0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 7 1 -0.22 -0.03 -0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 8 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 9 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 10 6 0.02 0.00 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 11 6 0.06 -0.03 0.03 0.01 0.06 0.07 0.01 -0.02 0.00 12 6 -0.13 0.00 0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 13 6 0.13 0.00 -0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 14 6 -0.06 -0.03 -0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 15 6 -0.02 0.00 0.05 -0.01 0.02 0.02 0.00 0.00 0.02 16 1 0.13 0.15 -0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 17 1 -0.17 0.03 -0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 18 1 -0.01 0.11 0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 19 1 0.01 0.11 -0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 20 1 0.17 0.03 0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 21 1 -0.13 0.15 0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 22 1 0.21 0.04 -0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 23 1 -0.21 0.04 0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9752 1099.5878 1101.8357 Red. masses -- 1.1731 5.1458 1.6995 Frc consts -- 0.8302 3.6657 1.2157 IR Inten -- 3.2151 2.8575 9.3825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 2 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 3 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 4 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 5 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 6 1 -0.32 0.56 0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 7 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 8 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 9 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 11 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 12 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 13 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 15 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 16 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 17 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 18 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 19 1 0.02 0.03 -0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 20 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 21 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 22 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 23 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6255 1167.5079 1182.3585 Red. masses -- 1.1603 1.1565 1.2249 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3470 3.2299 0.6742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 1 0.09 -0.03 0.01 0.02 0.00 0.01 0.08 -0.03 0.02 7 1 0.09 0.03 0.01 -0.02 0.00 -0.01 0.08 0.03 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 0.03 0.03 0.00 0.01 0.00 0.04 -0.02 -0.03 11 6 -0.03 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.04 12 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 0.02 0.05 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 -0.02 0.05 14 6 -0.03 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.04 -0.04 15 6 -0.03 -0.03 0.03 0.00 0.01 0.00 0.04 0.02 -0.03 16 1 -0.03 0.01 0.04 0.01 0.03 -0.01 0.21 0.41 -0.22 17 1 0.12 0.02 -0.08 -0.06 0.00 0.12 -0.20 -0.05 0.38 18 1 0.09 -0.35 -0.30 -0.07 0.41 0.08 0.02 -0.08 0.01 19 1 0.09 0.35 -0.30 0.07 0.41 -0.08 0.02 0.08 0.01 20 1 0.12 -0.02 -0.08 0.06 0.00 -0.12 -0.20 0.06 0.38 21 1 -0.03 -0.01 0.04 -0.01 0.03 0.01 0.21 -0.41 -0.22 22 1 -0.09 0.38 0.29 0.01 -0.51 -0.17 -0.05 0.10 0.12 23 1 -0.09 -0.39 0.29 -0.02 -0.51 0.17 -0.05 -0.10 0.12 37 38 39 A A A Frequencies -- 1198.7008 1203.1015 1208.2663 Red. masses -- 1.4782 1.5013 2.0260 Frc consts -- 1.2514 1.2804 1.7427 IR Inten -- 92.1502 0.8591 162.5957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 3 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 4 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 5 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 6 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 7 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 8 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 9 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 11 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 12 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 13 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 14 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 15 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 16 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 17 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 18 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 19 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 20 1 -0.31 0.01 0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 21 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 22 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 23 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7767 1303.9907 1335.8922 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2011 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 5 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 6 1 0.05 0.00 0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 7 1 0.05 0.00 0.02 0.21 0.57 -0.21 0.02 0.03 0.00 8 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 10 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 11 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 12 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 13 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 14 6 -0.01 0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 15 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 16 1 0.03 0.04 -0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 17 1 0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 18 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 19 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 20 1 0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 21 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 22 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 23 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5396 1401.5427 1409.4814 Red. masses -- 8.1498 1.1166 3.5003 Frc consts -- 9.2979 1.2923 4.0971 IR Inten -- 220.4085 5.3837 1.5418 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 7 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 8 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 11 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 12 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 13 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 14 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 15 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 16 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 17 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 18 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 19 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 20 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 21 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 22 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 23 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 46 47 48 A A A Frequencies -- 1415.2021 1442.3854 1470.7216 Red. masses -- 1.1215 2.2876 6.0526 Frc consts -- 1.3234 2.8041 7.7136 IR Inten -- 3.2216 2.8758 95.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 2 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 6 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 7 1 0.02 0.01 -0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 11 6 0.00 -0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 12 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 13 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 14 6 0.00 0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 15 6 0.01 0.01 -0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 16 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 17 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 18 1 -0.23 0.24 -0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 19 1 -0.23 -0.24 -0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 20 1 0.00 0.01 0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 21 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 22 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 23 1 0.35 -0.25 -0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 49 50 51 A A A Frequencies -- 1544.1359 1665.7069 1691.7815 Red. masses -- 4.5785 9.5868 8.3906 Frc consts -- 6.4320 15.6718 14.1492 IR Inten -- 1.9075 14.3441 17.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 4 6 0.01 -0.07 0.00 -0.01 -0.33 -0.03 0.01 0.01 0.01 5 6 0.01 0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 6 1 -0.07 -0.02 0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 7 1 -0.07 0.02 0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.09 -0.23 -0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 11 6 -0.17 -0.01 0.22 -0.11 -0.12 0.17 -0.26 -0.13 0.31 12 6 0.03 -0.03 -0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 13 6 0.03 0.03 -0.08 0.00 -0.02 -0.02 -0.03 -0.01 0.08 14 6 -0.17 0.01 0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 15 6 0.09 0.23 -0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 16 1 0.26 0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 17 1 0.25 -0.05 -0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 18 1 0.03 -0.12 -0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 19 1 0.03 0.12 -0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 20 1 0.25 0.05 -0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 21 1 0.26 -0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 22 1 0.00 -0.08 -0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 23 1 0.00 0.08 -0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2098.6492 2176.0262 2980.7230 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1408 35.9079 5.6898 IR Inten -- 632.3557 202.3610 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 8 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 19 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 20 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 23 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 55 56 57 A A A Frequencies -- 3003.3999 3071.9392 3073.1756 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0967 11.7097 4.7055 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 13 6 0.06 0.00 0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.38 -0.16 0.14 0.50 0.18 -0.14 0.49 0.17 -0.13 19 1 -0.38 0.16 0.14 0.50 -0.18 -0.13 -0.49 0.18 0.13 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.34 0.19 -0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 23 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 58 59 60 A A A Frequencies -- 3165.1938 3166.3618 3186.6514 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6880 4.6871 32.5261 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 11 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 16 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 17 1 0.11 0.70 0.07 0.10 0.67 0.07 0.02 0.11 0.01 18 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 0.67 -0.07 0.10 -0.69 0.07 -0.02 0.11 -0.01 21 1 -0.06 -0.05 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8520 3224.5119 3230.6073 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2485 46.3276 82.8213 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 8 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 0.02 0.04 -0.04 0.02 0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 1 -0.01 -0.02 0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 7 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 17 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 21 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.186002048.880712672.09347 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88084 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.9 (Joules/Mol) 116.27794 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.52 178.21 200.29 241.00 314.96 (Kelvin) 337.76 370.93 517.16 562.02 642.55 720.56 798.41 837.27 865.44 970.08 1004.41 1056.85 1110.08 1154.41 1179.47 1262.66 1283.29 1397.17 1405.35 1416.98 1434.26 1523.87 1530.70 1538.05 1576.86 1582.06 1585.29 1669.88 1679.78 1701.15 1724.66 1730.99 1738.42 1788.08 1876.15 1922.05 2002.11 2016.50 2027.93 2036.16 2075.27 2116.04 2221.66 2396.58 2434.09 3019.48 3130.81 4288.59 4321.22 4419.83 4421.61 4554.00 4555.68 4584.87 4599.55 4639.35 4648.12 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165160D-68 -68.782094 -158.376625 Total V=0 0.281923D+17 16.450130 37.877824 Vib (Bot) 0.173599D-82 -82.760452 -190.562983 Vib (Bot) 1 0.339446D+01 0.530771 1.222145 Vib (Bot) 2 0.164843D+01 0.217069 0.499820 Vib (Bot) 3 0.146099D+01 0.164646 0.379112 Vib (Bot) 4 0.120410D+01 0.080662 0.185731 Vib (Bot) 5 0.904002D+00 -0.043831 -0.100924 Vib (Bot) 6 0.837242D+00 -0.077149 -0.177642 Vib (Bot) 7 0.754198D+00 -0.122515 -0.282101 Vib (Bot) 8 0.510112D+00 -0.292334 -0.673125 Vib (Bot) 9 0.459393D+00 -0.337816 -0.777849 Vib (Bot) 10 0.385045D+00 -0.414488 -0.954395 Vib (Bot) 11 0.327936D+00 -0.484211 -1.114936 Vib (Bot) 12 0.281462D+00 -0.550580 -1.267758 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341892 Vib (Bot) 14 0.247853D+00 -0.605805 -1.394918 Vib (V=0) 0.296328D+03 2.471772 5.691466 Vib (V=0) 1 0.393109D+01 0.594513 1.368916 Vib (V=0) 2 0.222259D+01 0.346859 0.798672 Vib (V=0) 3 0.204418D+01 0.310518 0.714995 Vib (V=0) 4 0.180378D+01 0.256185 0.589887 Vib (V=0) 5 0.153306D+01 0.185560 0.427268 Vib (V=0) 6 0.147518D+01 0.168845 0.388780 Vib (V=0) 7 0.140488D+01 0.147640 0.339954 Vib (V=0) 8 0.121429D+01 0.084323 0.194162 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113108D+01 0.053493 0.123171 Vib (V=0) 11 0.109795D+01 0.040582 0.093443 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008042 13.834028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000913 0.000002640 0.000000918 2 8 -0.000003403 -0.000002134 -0.000001713 3 6 -0.000002712 -0.000003034 -0.000001078 4 6 0.000008926 -0.000005018 -0.000003501 5 6 -0.000009144 0.000010735 -0.000000315 6 1 -0.000000274 -0.000002031 -0.000003527 7 1 0.000002784 -0.000000943 0.000000454 8 8 0.000003159 -0.000000347 0.000003009 9 8 0.000001466 -0.000000199 0.000002448 10 6 -0.000009232 -0.000018364 0.000008794 11 6 -0.000003491 0.000006701 0.000009495 12 6 0.000003632 -0.000022713 -0.000004915 13 6 0.000001662 0.000023139 0.000001783 14 6 -0.000021653 0.000009918 0.000008589 15 6 0.000021215 -0.000003021 -0.000015041 16 1 -0.000002010 0.000000310 0.000000348 17 1 0.000008854 0.000003832 -0.000010492 18 1 -0.000000238 0.000000026 0.000002076 19 1 -0.000001225 0.000000547 -0.000001582 20 1 0.000000948 0.000000449 0.000005724 21 1 -0.000000341 0.000000282 -0.000001227 22 1 0.000000681 -0.000001713 -0.000001250 23 1 -0.000000515 0.000000940 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023139 RMS 0.000007363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022524 RMS 0.000003375 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30818 0.31428 0.31613 0.32105 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38080 0.38878 0.39484 0.40227 Eigenvalues --- 0.40624 0.43480 0.50259 0.53257 0.60944 Eigenvalues --- 0.67507 1.17544 1.184841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R9 R7 D20 D18 1 0.56839 0.56830 -0.14907 -0.13630 0.13625 R12 R23 R13 D45 D83 1 -0.13099 -0.13097 0.12990 0.11396 -0.11395 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019329 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R2 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R5 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R6 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R7 2.66474 -0.00001 0.00000 -0.00001 -0.00001 2.66472 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 4.10155 0.00000 0.00000 -0.00009 -0.00009 4.10145 R10 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R11 4.10136 0.00000 0.00000 0.00010 0.00010 4.10145 R12 2.63501 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R13 2.63949 0.00001 0.00000 0.00001 0.00001 2.63950 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R15 2.81528 0.00000 0.00000 -0.00004 -0.00004 2.81524 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.87625 0.00002 0.00000 0.00007 0.00007 2.87632 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R23 2.63494 0.00002 0.00000 0.00005 0.00005 2.63499 R24 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A3 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A4 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A5 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A6 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A7 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A8 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A9 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A10 1.73829 0.00000 0.00000 -0.00014 -0.00014 1.73816 A11 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A12 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A13 1.56409 0.00000 0.00000 0.00014 0.00014 1.56423 A14 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A15 2.10154 0.00000 0.00000 0.00002 0.00002 2.10155 A16 1.73811 0.00000 0.00000 0.00005 0.00005 1.73816 A17 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A18 1.87517 0.00000 0.00000 0.00000 0.00000 1.87516 A19 1.56434 0.00000 0.00000 -0.00011 -0.00011 1.56423 A20 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 A21 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A22 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A23 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A24 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A25 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A26 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A27 2.10294 -0.00001 0.00000 -0.00013 -0.00013 2.10281 A28 2.02197 0.00000 0.00000 0.00012 0.00012 2.02209 A29 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A30 1.92412 0.00000 0.00000 0.00003 0.00003 1.92416 A31 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A32 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A33 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A34 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A35 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A36 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A37 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A38 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A39 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A40 1.85503 0.00000 0.00000 0.00001 0.00001 1.85503 A41 1.74177 0.00000 0.00000 0.00007 0.00007 1.74184 A42 1.61856 0.00000 0.00000 -0.00004 -0.00004 1.61852 A43 1.70258 0.00000 0.00000 0.00006 0.00006 1.70263 A44 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A45 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A46 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A47 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A48 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A49 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 D1 0.01629 0.00000 0.00000 -0.00016 -0.00016 0.01613 D2 -3.12296 0.00000 0.00000 -0.00019 -0.00019 -3.12316 D3 -0.01007 0.00000 0.00000 0.00015 0.00015 -0.00992 D4 -2.68165 0.00000 0.00000 0.00007 0.00007 -2.68159 D5 1.93907 0.00000 0.00000 0.00017 0.00017 1.93924 D6 3.12855 0.00000 0.00000 0.00019 0.00019 3.12875 D7 0.45697 0.00000 0.00000 0.00011 0.00011 0.45709 D8 -1.20549 0.00000 0.00000 0.00022 0.00022 -1.20527 D9 -0.01623 0.00000 0.00000 0.00010 0.00010 -0.01613 D10 3.12297 0.00000 0.00000 0.00019 0.00019 3.12316 D11 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D12 2.68163 0.00000 0.00000 -0.00005 -0.00005 2.68159 D13 -1.93928 0.00000 0.00000 0.00004 0.00004 -1.93924 D14 -3.12863 0.00000 0.00000 -0.00011 -0.00011 -3.12875 D15 -0.45694 0.00000 0.00000 -0.00015 -0.00015 -0.45709 D16 1.20533 0.00000 0.00000 -0.00006 -0.00006 1.20527 D17 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D18 2.63797 0.00000 0.00000 0.00001 0.00001 2.63797 D19 -1.85292 0.00000 0.00000 -0.00014 -0.00014 -1.85306 D20 -2.63791 0.00000 0.00000 -0.00006 -0.00006 -2.63797 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 1.79228 0.00000 0.00000 -0.00012 -0.00012 1.79216 D23 1.85330 0.00000 0.00000 -0.00024 -0.00024 1.85306 D24 -1.79201 0.00000 0.00000 -0.00015 -0.00015 -1.79216 D25 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D26 0.87114 0.00000 0.00000 0.00020 0.00020 0.87134 D27 2.97890 0.00000 0.00000 0.00020 0.00020 2.97911 D28 -1.18826 0.00000 0.00000 0.00022 0.00022 -1.18804 D29 -1.07188 0.00000 0.00000 0.00026 0.00026 -1.07162 D30 1.03588 0.00000 0.00000 0.00027 0.00027 1.03615 D31 -3.13127 0.00000 0.00000 0.00029 0.00029 -3.13099 D32 2.97971 0.00000 0.00000 0.00024 0.00024 2.97995 D33 -1.19571 0.00000 0.00000 0.00025 0.00025 -1.19547 D34 0.92032 0.00000 0.00000 0.00026 0.00026 0.92058 D35 -2.97932 0.00000 0.00000 0.00021 0.00021 -2.97911 D36 -0.87155 0.00000 0.00000 0.00022 0.00022 -0.87134 D37 1.18769 0.00000 0.00000 0.00034 0.00034 1.18803 D38 -1.03640 0.00000 0.00000 0.00025 0.00025 -1.03615 D39 1.07137 0.00000 0.00000 0.00025 0.00025 1.07162 D40 3.13061 0.00001 0.00000 0.00038 0.00038 3.13099 D41 1.19525 0.00000 0.00000 0.00021 0.00021 1.19547 D42 -2.98017 0.00000 0.00000 0.00022 0.00022 -2.97995 D43 -0.92092 0.00000 0.00000 0.00034 0.00034 -0.92058 D44 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D45 -0.59966 0.00000 0.00000 -0.00002 -0.00002 -0.59968 D46 2.94907 0.00000 0.00000 -0.00003 -0.00003 2.94904 D47 -1.77606 0.00000 0.00000 0.00001 0.00001 -1.77605 D48 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D49 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D50 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D51 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D52 2.97322 0.00000 0.00000 -0.00010 -0.00010 2.97312 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -1.15194 0.00000 0.00000 0.00014 0.00014 -1.15180 D55 1.01151 0.00000 0.00000 0.00013 0.00013 1.01165 D56 3.02464 0.00000 0.00000 0.00016 0.00016 3.02479 D57 0.57369 0.00000 0.00000 0.00016 0.00016 0.57385 D58 2.73714 0.00000 0.00000 0.00016 0.00016 2.73730 D59 -1.53292 0.00000 0.00000 0.00018 0.00018 -1.53274 D60 -2.95680 0.00000 0.00000 0.00011 0.00011 -2.95669 D61 -0.79335 0.00000 0.00000 0.00011 0.00011 -0.79324 D62 1.21978 0.00000 0.00000 0.00013 0.00013 1.21990 D63 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D64 2.16576 0.00000 0.00000 -0.00022 -0.00022 2.16554 D65 -2.08816 0.00000 0.00000 -0.00022 -0.00022 -2.08838 D66 -2.16533 0.00000 0.00000 -0.00021 -0.00021 -2.16554 D67 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D68 2.02950 0.00000 0.00000 -0.00024 -0.00024 2.02927 D69 2.08860 0.00000 0.00000 -0.00022 -0.00022 2.08838 D70 -2.02902 0.00000 0.00000 -0.00024 -0.00024 -2.02927 D71 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D72 1.15170 0.00000 0.00000 0.00011 0.00011 1.15180 D73 -0.57396 0.00000 0.00000 0.00011 0.00011 -0.57385 D74 2.95649 0.00000 0.00000 0.00019 0.00019 2.95669 D75 -1.01178 0.00000 0.00000 0.00013 0.00013 -1.01165 D76 -2.73743 0.00000 0.00000 0.00014 0.00014 -2.73730 D77 0.79302 0.00000 0.00000 0.00022 0.00022 0.79324 D78 -3.02491 0.00000 0.00000 0.00012 0.00012 -3.02479 D79 1.53262 0.00000 0.00000 0.00013 0.00013 1.53274 D80 -1.22011 0.00000 0.00000 0.00021 0.00021 -1.21991 D81 -1.19640 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D82 1.77612 0.00000 0.00000 -0.00007 -0.00007 1.77605 D83 0.59965 0.00000 0.00000 0.00003 0.00003 0.59968 D84 -2.71102 0.00000 0.00000 -0.00002 -0.00002 -2.71104 D85 -2.94898 0.00000 0.00000 -0.00007 -0.00007 -2.94904 D86 0.02354 0.00000 0.00000 -0.00012 -0.00012 0.02342 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000866 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-8.744641D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1704 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1703 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3968 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4898 -DE/DX = 0.0 ! ! R16 R(11,17) 1.1023 -DE/DX = 0.0 ! ! R17 R(12,13) 1.522 -DE/DX = 0.0 ! ! R18 R(12,18) 1.124 -DE/DX = 0.0 ! ! R19 R(12,22) 1.1262 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4898 -DE/DX = 0.0 ! ! R21 R(13,19) 1.124 -DE/DX = 0.0 ! ! R22 R(13,23) 1.1262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3944 -DE/DX = 0.0 ! ! R24 R(14,20) 1.1022 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0509 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.0996 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9174 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0505 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.099 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8503 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9869 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.4086 -DE/DX = 0.0 ! ! A10 A(3,4,14) 99.5969 -DE/DX = 0.0 ! ! A11 A(5,4,6) 125.9824 -DE/DX = 0.0 ! ! A12 A(5,4,14) 107.4387 -DE/DX = 0.0 ! ! A13 A(6,4,14) 89.6157 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9855 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.4092 -DE/DX = 0.0 ! ! A16 A(1,5,11) 99.5863 -DE/DX = 0.0 ! ! A17 A(4,5,7) 125.9801 -DE/DX = 0.0 ! ! A18 A(4,5,11) 107.4391 -DE/DX = 0.0 ! ! A19 A(7,5,11) 89.6301 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.1152 -DE/DX = 0.0 ! ! A21 A(11,10,16) 120.7684 -DE/DX = 0.0 ! ! A22 A(15,10,16) 120.3956 -DE/DX = 0.0 ! ! A23 A(5,11,10) 92.7337 -DE/DX = 0.0 ! ! A24 A(5,11,12) 99.7994 -DE/DX = 0.0 ! ! A25 A(5,11,17) 97.5543 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.6948 -DE/DX = 0.0 ! ! A27 A(10,11,17) 120.4897 -DE/DX = 0.0 ! ! A28 A(12,11,17) 115.8503 -DE/DX = 0.0 ! ! A29 A(11,12,13) 113.519 -DE/DX = 0.0 ! ! A30 A(11,12,18) 110.2441 -DE/DX = 0.0 ! ! A31 A(11,12,22) 107.3154 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.026 -DE/DX = 0.0 ! ! A33 A(13,12,22) 109.156 -DE/DX = 0.0 ! ! A34 A(18,12,22) 106.285 -DE/DX = 0.0 ! ! A35 A(12,13,14) 113.5172 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.0263 -DE/DX = 0.0 ! ! A37 A(12,13,23) 109.1566 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.2468 -DE/DX = 0.0 ! ! A39 A(14,13,23) 107.3136 -DE/DX = 0.0 ! ! A40 A(19,13,23) 106.2851 -DE/DX = 0.0 ! ! A41 A(4,14,13) 99.7961 -DE/DX = 0.0 ! ! A42 A(4,14,15) 92.7369 -DE/DX = 0.0 ! ! A43 A(4,14,20) 97.5504 -DE/DX = 0.0 ! ! A44 A(13,14,15) 119.6943 -DE/DX = 0.0 ! ! A45 A(13,14,20) 115.8603 -DE/DX = 0.0 ! ! A46 A(15,14,20) 120.4815 -DE/DX = 0.0 ! ! A47 A(10,15,14) 118.1181 -DE/DX = 0.0 ! ! A48 A(10,15,21) 120.3937 -DE/DX = 0.0 ! ! A49 A(14,15,21) 120.7677 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.9331 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -178.9327 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.5771 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -153.6475 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 111.1007 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.2529 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) 26.1825 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) -69.0693 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9302 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 178.933 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.5692 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 153.6461 -DE/DX = 0.0 ! ! D13 D(2,3,4,14) -111.1128 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.2575 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -26.1805 -DE/DX = 0.0 ! ! D16 D(8,3,4,14) 69.0605 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0047 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 151.1444 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) -106.1642 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) -151.141 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.0014 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) 102.6901 -DE/DX = 0.0 ! ! D23 D(14,4,5,1) 106.186 -DE/DX = 0.0 ! ! D24 D(14,4,5,7) -102.6744 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) 0.0171 -DE/DX = 0.0 ! ! D26 D(3,4,14,13) 49.9126 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 170.6785 -DE/DX = 0.0 ! ! D28 D(3,4,14,20) -68.082 -DE/DX = 0.0 ! ! D29 D(5,4,14,13) -61.4141 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 59.3517 -DE/DX = 0.0 ! ! D31 D(5,4,14,20) -179.4088 -DE/DX = 0.0 ! ! D32 D(6,4,14,13) 170.7248 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) -68.5094 -DE/DX = 0.0 ! ! D34 D(6,4,14,20) 52.7302 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) -170.7024 -DE/DX = 0.0 ! ! D36 D(1,5,11,12) -49.9364 -DE/DX = 0.0 ! ! D37 D(1,5,11,17) 68.0497 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) -59.3813 -DE/DX = 0.0 ! ! D39 D(4,5,11,12) 61.3847 -DE/DX = 0.0 ! ! D40 D(4,5,11,17) 179.3708 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) 68.483 -DE/DX = 0.0 ! ! D42 D(7,5,11,12) -170.7509 -DE/DX = 0.0 ! ! D43 D(7,5,11,17) -52.7648 -DE/DX = 0.0 ! ! D44 D(15,10,11,5) 68.5498 -DE/DX = 0.0 ! ! D45 D(15,10,11,12) -34.3579 -DE/DX = 0.0 ! ! D46 D(15,10,11,17) 168.9692 -DE/DX = 0.0 ! ! D47 D(16,10,11,5) -101.7605 -DE/DX = 0.0 ! ! D48 D(16,10,11,12) 155.3317 -DE/DX = 0.0 ! ! D49 D(16,10,11,17) -1.3412 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) 0.005 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) -170.3453 -DE/DX = 0.0 ! ! D52 D(16,10,15,14) 170.3529 -DE/DX = 0.0 ! ! D53 D(16,10,15,21) 0.0027 -DE/DX = 0.0 ! ! D54 D(5,11,12,13) -66.0014 -DE/DX = 0.0 ! ! D55 D(5,11,12,18) 57.9554 -DE/DX = 0.0 ! ! D56 D(5,11,12,22) 173.2988 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) 32.8699 -DE/DX = 0.0 ! ! D58 D(10,11,12,18) 156.8266 -DE/DX = 0.0 ! ! D59 D(10,11,12,22) -87.8299 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) -169.4121 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -45.4554 -DE/DX = 0.0 ! ! D62 D(17,11,12,22) 69.8881 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) 0.0111 -DE/DX = 0.0 ! ! D64 D(11,12,13,19) 124.0887 -DE/DX = 0.0 ! ! D65 D(11,12,13,23) -119.6427 -DE/DX = 0.0 ! ! D66 D(18,12,13,14) -124.0641 -DE/DX = 0.0 ! ! D67 D(18,12,13,19) 0.0135 -DE/DX = 0.0 ! ! D68 D(18,12,13,23) 116.2821 -DE/DX = 0.0 ! ! D69 D(22,12,13,14) 119.6679 -DE/DX = 0.0 ! ! D70 D(22,12,13,19) -116.2544 -DE/DX = 0.0 ! ! D71 D(22,12,13,23) 0.0141 -DE/DX = 0.0 ! ! D72 D(12,13,14,4) 65.9873 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -32.8856 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 169.3946 -DE/DX = 0.0 ! ! D75 D(19,13,14,4) -57.9706 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -156.8434 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 45.4368 -DE/DX = 0.0 ! ! D78 D(23,13,14,4) -173.3146 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 87.8125 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -69.9073 -DE/DX = 0.0 ! ! D81 D(4,14,15,10) -68.5486 -DE/DX = 0.0 ! ! D82 D(4,14,15,21) 101.764 -DE/DX = 0.0 ! ! D83 D(13,14,15,10) 34.3572 -DE/DX = 0.0 ! ! D84 D(13,14,15,21) -155.3303 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -168.9639 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 17:19:24 2010.