Entering Link 1 = C:\G09W\l1.exe PID= 2288. 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_endo_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 -1.60971 1.12901 -1.41386 O -1.98283 -0.02082 -2.11664 C -1.62165 -1.15725 -1.38637 C -0.99148 -0.77743 -0.06752 C -0.98336 0.77446 -0.08619 H -1.62447 -1.17381 0.76755 H -1.61206 1.19741 0.73903 O -1.88861 -2.22842 -1.90506 O -1.86553 2.19012 -1.95821 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(4,11) 2.2055 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1203 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.1995 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(3,4,11) 113.3177 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 111.4503 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 103.1547 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 115.1377 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(1,5,14) 113.846 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 111.4504 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 103.7837 calculate D2E/DX2 analytically ! ! A19 A(7,5,14) 114.1039 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(4,11,10) 131.6508 calculate D2E/DX2 analytically ! ! A24 A(4,11,12) 83.1307 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 104.8652 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(5,14,13) 83.5429 calculate D2E/DX2 analytically ! ! A42 A(5,14,15) 131.2426 calculate D2E/DX2 analytically ! ! A43 A(5,14,20) 104.9931 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(2,1,5,14) 113.3624 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(9,1,5,14) -68.2317 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(2,3,4,11) -112.3877 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(8,3,4,11) 69.2076 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(3,4,5,14) -119.3822 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(6,4,5,14) 123.2434 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) 118.5335 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) -124.0921 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,14) -0.8495 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) 73.2082 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) 179.4058 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -68.5693 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) -38.6713 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 67.5264 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 179.5512 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) -160.3063 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,12) -54.1086 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,17) 57.9162 calculate D2E/DX2 analytically ! ! D35 D(1,5,14,13) -178.459 calculate D2E/DX2 analytically ! ! D36 D(1,5,14,15) -71.9534 calculate D2E/DX2 analytically ! ! D37 D(1,5,14,20) 69.4191 calculate D2E/DX2 analytically ! ! D38 D(4,5,14,13) -65.991 calculate D2E/DX2 analytically ! ! D39 D(4,5,14,15) 40.5145 calculate D2E/DX2 analytically ! ! D40 D(4,5,14,20) -178.1129 calculate D2E/DX2 analytically ! ! D41 D(7,5,14,13) 55.4933 calculate D2E/DX2 analytically ! ! D42 D(7,5,14,15) 161.9988 calculate D2E/DX2 analytically ! ! D43 D(7,5,14,20) -56.6286 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,4) 42.5329 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(16,10,11,4) -137.7075 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(4,11,12,13) -78.3429 calculate D2E/DX2 analytically ! ! D55 D(4,11,12,18) 42.7548 calculate D2E/DX2 analytically ! ! D56 D(4,11,12,22) 160.5593 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(12,13,14,5) 78.03 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(19,13,14,5) -43.0677 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(23,13,14,5) -160.8722 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(5,14,15,10) -42.9459 calculate D2E/DX2 analytically ! ! D82 D(5,14,15,21) 137.296 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 -1.609711 1.129008 -1.413862 2 8 0 -1.982828 -0.020821 -2.116645 3 6 0 -1.621650 -1.157248 -1.386366 4 6 0 -0.991481 -0.777431 -0.067522 5 6 0 -0.983365 0.774459 -0.086192 6 1 0 -1.624469 -1.173807 0.767551 7 1 0 -1.612057 1.197409 0.739033 8 8 0 -1.888614 -2.228421 -1.905062 9 8 0 -1.865535 2.190124 -1.958209 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 2.286452 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 4.445655 4.658477 4.099297 3.404463 3.687715 11 C 3.952944 4.018197 3.127585 2.205502 2.971705 12 C 4.279563 4.700697 3.900283 2.519934 2.907913 13 C 3.908754 4.706692 4.280790 2.905407 2.524523 14 C 3.131167 4.031545 3.968520 2.978781 2.199480 15 C 4.089869 4.664479 4.462844 3.698858 3.393545 16 H 5.367976 5.409695 4.788131 4.278255 4.722366 17 H 4.741101 4.526412 3.396615 2.714725 3.846605 18 H 4.291774 4.622756 3.703680 2.253837 2.876022 19 H 3.721483 4.632001 4.289947 2.868469 2.266442 20 H 3.409258 4.548479 4.760645 3.852886 2.711153 21 H 4.779615 5.419855 5.389429 4.734424 4.266770 22 H 5.330455 5.732815 4.872821 3.540125 3.962570 23 H 4.882949 5.740199 5.331990 3.959858 3.544978 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 4.249876 4.596830 4.720799 5.292051 0.000000 11 C 2.866813 3.778841 3.736771 5.025717 1.513267 12 C 2.783622 3.311523 4.698693 5.298461 2.425441 13 C 3.302440 2.783157 5.298282 4.709922 2.773316 14 C 3.777765 2.847020 5.045220 3.736937 2.399455 15 C 4.606394 4.232042 5.317885 4.702635 1.344898 16 H 5.091756 5.659819 5.196876 6.195870 1.092353 17 H 3.136101 4.602459 3.656473 5.874951 2.207490 18 H 2.075695 3.030718 4.453461 5.377808 3.358014 19 H 3.010273 2.082843 5.371840 4.478277 3.741490 20 H 4.595801 3.109707 5.898775 3.668469 3.367253 21 H 5.668644 5.069676 6.228307 5.177539 2.179287 22 H 3.701930 4.306623 5.562284 6.321650 2.691428 23 H 4.296209 3.701333 6.321515 5.576432 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 1.721197 1.147448 -0.005209 2 8 0 2.413494 0.008161 0.416666 3 6 0 1.732466 -1.138975 -0.002263 4 6 0 0.505049 -0.778840 -0.805054 5 6 0 0.497392 0.773164 -0.807043 6 1 0 0.613088 -1.189338 -1.841854 7 1 0 0.601374 1.182051 -1.844894 8 8 0 2.237736 -2.202325 0.316668 9 8 0 2.215955 2.216542 0.310983 10 6 0 -2.092328 -0.660003 1.392644 11 6 0 -1.384147 -1.288793 0.212356 12 6 0 -2.003305 -0.693925 -1.030925 13 6 0 -2.012422 0.650740 -1.050069 14 6 0 -1.401534 1.289102 0.175607 15 6 0 -2.101384 0.684729 1.373483 16 1 0 -2.538794 -1.301819 2.155517 17 1 0 -1.411971 -2.403556 0.222110 18 1 0 -1.456982 -1.042137 -1.882500 19 1 0 -1.470769 0.981942 -1.911357 20 1 0 -1.444379 2.403213 0.153589 21 1 0 -2.556601 1.341955 2.117838 22 1 0 -3.012310 -1.041651 -1.107709 23 1 0 -3.026039 0.982430 -1.136451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2453749 0.6851445 0.5595281 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9347009532 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) = 0.115726453824 A.U. after 16 cycles Convg = 0.7023D-08 -V/T = 1.0008 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=2.64D-03 Max=3.07D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.60D-04 Max=1.03D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.47D-04 Max=1.86D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=3.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.58D-06 Max=9.98D-05 LinEq1: Iter= 6 NonCon= 4 RMS=1.34D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.17D-07 Max=1.76D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53635 -1.50106 -1.43656 -1.36116 -1.23860 Alpha occ. eigenvalues -- -1.18921 -1.14073 -0.96850 -0.89399 -0.85787 Alpha occ. eigenvalues -- -0.82392 -0.79029 -0.67517 -0.66178 -0.65994 Alpha occ. eigenvalues -- -0.64666 -0.62813 -0.61448 -0.56992 -0.56360 Alpha occ. eigenvalues -- -0.55370 -0.54851 -0.53183 -0.52106 -0.50606 Alpha occ. eigenvalues -- -0.47926 -0.46582 -0.44799 -0.43924 -0.43881 Alpha occ. eigenvalues -- -0.41998 -0.41869 -0.37230 -0.35173 Alpha virt. eigenvalues -- -0.04206 -0.03491 0.02493 0.04521 0.05807 Alpha virt. eigenvalues -- 0.07229 0.10447 0.10470 0.10969 0.11575 Alpha virt. eigenvalues -- 0.11721 0.11843 0.12425 0.12789 0.13597 Alpha virt. eigenvalues -- 0.14065 0.14585 0.14821 0.15186 0.15417 Alpha virt. eigenvalues -- 0.16103 0.16989 0.17043 0.17612 0.18515 Alpha virt. eigenvalues -- 0.20347 0.23388 0.23818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.700352 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.700637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198353 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197154 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854580 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 0.855638 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265156 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264974 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.139687 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.013593 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156033 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 4.155901 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.014948 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.138736 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842558 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873202 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908260 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 0.908691 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873444 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.842720 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.918400 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.918155 Mulliken atomic charges: 1 1 C 0.299648 2 O -0.258828 3 C 0.299363 4 C -0.198353 5 C -0.197154 6 H 0.145420 7 H 0.144362 8 O -0.265156 9 O -0.264974 10 C -0.139687 11 C -0.013593 12 C -0.156033 13 C -0.155901 14 C -0.014948 15 C -0.138736 16 H 0.157442 17 H 0.126798 18 H 0.091740 19 H 0.091309 20 H 0.126556 21 H 0.157280 22 H 0.081600 23 H 0.081845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299648 2 O -0.258828 3 C 0.299363 4 C -0.052933 5 C -0.052792 8 O -0.265156 9 O -0.264974 10 C 0.017755 11 C 0.113205 12 C 0.017308 13 C 0.017253 14 C 0.111608 15 C 0.018543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.299648 2 O -0.258828 3 C 0.299363 4 C -0.198353 5 C -0.197154 6 H 0.145420 7 H 0.144362 8 O -0.265156 9 O -0.264974 10 C -0.139687 11 C -0.013593 12 C -0.156033 13 C -0.155901 14 C -0.014948 15 C -0.138736 16 H 0.157442 17 H 0.126798 18 H 0.091740 19 H 0.091309 20 H 0.126556 21 H 0.157280 22 H 0.081600 23 H 0.081845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.299648 2 O -0.258828 3 C 0.299363 4 C -0.052933 5 C -0.052792 6 H 0.000000 7 H 0.000000 8 O -0.265156 9 O -0.264974 10 C 0.017755 11 C 0.113205 12 C 0.017308 13 C 0.017253 14 C 0.111608 15 C 0.018543 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= -6.7815 Y= -0.0225 Z= -2.1652 Tot= 7.1188 N-N= 4.559347009532D+02 E-N=-7.153961816943D+02 KE=-1.457359830092D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.332 -0.588 100.222 -24.820 -0.205 62.403 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 0.018399815 -0.001521107 0.014055004 2 8 0.000593418 0.000050664 -0.002742236 3 6 0.018274411 0.001758995 0.014288071 4 6 0.020245104 0.046915689 -0.032634819 5 6 0.020193808 -0.046022392 -0.029357623 6 1 0.024327443 -0.006899868 -0.001988560 7 1 0.023995493 0.006452031 -0.002207807 8 8 -0.000791202 -0.002693110 -0.001927192 9 8 -0.000784879 0.002617932 -0.001947003 10 6 -0.053902314 -0.014859396 -0.002909160 11 6 0.003128635 -0.010237801 0.012690033 12 6 0.001262345 -0.171601361 -0.026888282 13 6 0.001018069 0.171644864 -0.026994534 14 6 0.002260111 0.009549919 0.011325569 15 6 -0.053613667 0.014916385 -0.002789295 16 1 -0.001081188 -0.001669898 -0.000929560 17 1 -0.012381217 0.008727183 -0.009617975 18 1 -0.032662599 -0.027228348 0.025256422 19 1 -0.032903253 0.027180316 0.024976682 20 1 -0.012314977 -0.008735883 -0.009579883 21 1 -0.001034107 0.001641255 -0.000904573 22 1 0.033906859 -0.026701494 0.025416952 23 1 0.033863892 0.026715425 0.025409767 ------------------------------------------------------------------- Cartesian Forces: Max 0.171644864 RMS 0.035529108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.196928032 RMS 0.022312753 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 --- -0.03673 -0.00444 0.00167 0.00543 0.00618 Eigenvalues --- 0.01049 0.01156 0.01302 0.01956 0.02184 Eigenvalues --- 0.02203 0.02295 0.02381 0.02399 0.02960 Eigenvalues --- 0.02973 0.03201 0.03744 0.03970 0.03999 Eigenvalues --- 0.04160 0.04255 0.04391 0.04411 0.04849 Eigenvalues --- 0.05372 0.07676 0.08223 0.08789 0.09786 Eigenvalues --- 0.09956 0.10176 0.11132 0.12237 0.14238 Eigenvalues --- 0.15312 0.16652 0.17835 0.18722 0.22932 Eigenvalues --- 0.28497 0.28580 0.29567 0.32166 0.32203 Eigenvalues --- 0.32969 0.33096 0.34824 0.35348 0.37362 Eigenvalues --- 0.37843 0.38022 0.40306 0.40648 0.41217 Eigenvalues --- 0.42245 0.44987 0.48091 0.56745 0.65024 Eigenvalues --- 0.86534 1.18844 1.196201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A24 A41 R7 1 0.62391 0.62276 -0.13242 -0.13236 -0.12281 D48 D84 D54 D72 D45 1 0.10309 -0.10285 -0.07396 0.07266 0.06966 RFO step: Lambda0=5.655093076D-02 Lambda=-1.34781605D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.02531113 RMS(Int)= 0.00050750 Iteration 2 RMS(Cart)= 0.00051449 RMS(Int)= 0.00025552 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64239 -0.00612 0.00000 0.00540 0.00544 2.64783 R2 2.85388 -0.01462 0.00000 -0.01170 -0.01162 2.84226 R3 2.30494 0.00331 0.00000 0.00073 0.00073 2.30568 R4 2.64239 -0.00604 0.00000 0.00082 0.00076 2.64315 R5 2.85388 -0.01478 0.00000 -0.00452 -0.00459 2.84928 R6 2.30494 0.00336 0.00000 0.00052 0.00052 2.30547 R7 2.93290 -0.01021 0.00000 -0.05651 -0.05685 2.87605 R8 2.11711 -0.01279 0.00000 -0.00633 -0.00633 2.11078 R9 4.16779 -0.05407 0.00000 0.01612 0.01599 4.18378 R10 2.11711 -0.01266 0.00000 -0.00821 -0.00821 2.10890 R11 4.15642 -0.05455 0.00000 0.18251 0.18247 4.33889 R12 2.85966 -0.03874 0.00000 -0.03788 -0.03792 2.82174 R13 2.54149 0.02594 0.00000 0.01344 0.01373 2.55522 R14 2.06425 0.00057 0.00000 0.00259 0.00259 2.06684 R15 2.85528 0.00972 0.00000 0.00340 0.00310 2.85839 R16 2.10733 -0.00923 0.00000 -0.00417 -0.00417 2.10316 R17 2.54136 0.19693 0.00000 0.04918 0.04925 2.59061 R18 2.02201 0.04701 0.00000 0.01621 0.01621 2.03821 R19 2.02201 0.04866 0.00000 0.01765 0.01765 2.03966 R20 2.85528 0.00949 0.00000 -0.00591 -0.00556 2.84973 R21 2.02201 0.04708 0.00000 0.01649 0.01649 2.03849 R22 2.02201 0.04862 0.00000 0.01901 0.01901 2.04102 R23 2.85965 -0.03879 0.00000 -0.05010 -0.04983 2.80982 R24 2.10733 -0.00923 0.00000 -0.00674 -0.00674 2.10060 R25 2.06425 0.00058 0.00000 0.00236 0.00236 2.06660 A1 1.93849 0.00450 0.00000 -0.00532 -0.00524 1.93326 A2 2.02096 -0.00287 0.00000 -0.00063 -0.00067 2.02028 A3 2.32344 -0.00162 0.00000 0.00609 0.00604 2.32948 A4 1.91442 -0.00748 0.00000 -0.00800 -0.00808 1.90633 A5 1.93849 0.00445 0.00000 -0.00607 -0.00622 1.93228 A6 2.02096 -0.00286 0.00000 0.00326 0.00334 2.02430 A7 2.32344 -0.00158 0.00000 0.00282 0.00289 2.32633 A8 1.81641 -0.00064 0.00000 0.00868 0.00897 1.82539 A9 1.90307 0.00903 0.00000 0.01786 0.01705 1.92012 A10 1.97777 -0.01573 0.00000 -0.02597 -0.02603 1.95173 A11 1.94517 0.00400 0.00000 0.01275 0.01286 1.95803 A12 1.80039 0.01526 0.00000 0.02177 0.02159 1.82198 A13 2.00953 -0.01052 0.00000 -0.03044 -0.03052 1.97901 A14 1.81641 -0.00079 0.00000 0.01060 0.01043 1.82685 A15 1.90307 0.00891 0.00000 0.02177 0.02109 1.92416 A16 1.98699 -0.01568 0.00000 -0.02383 -0.02369 1.96330 A17 1.94518 0.00435 0.00000 0.01955 0.01935 1.96453 A18 1.81137 0.01515 0.00000 -0.00877 -0.00912 1.80224 A19 1.99149 -0.01058 0.00000 -0.01710 -0.01673 1.97476 A20 1.99052 0.01798 0.00000 0.01701 0.01702 2.00754 A21 2.08500 -0.01070 0.00000 -0.00158 -0.00159 2.08340 A22 2.20766 -0.00726 0.00000 -0.01541 -0.01542 2.19224 A23 2.29774 -0.04414 0.00000 -0.01240 -0.01223 2.28551 A24 1.45090 0.02360 0.00000 0.00111 0.00123 1.45214 A25 1.83024 0.01042 0.00000 -0.00893 -0.00908 1.82116 A26 1.86129 0.00476 0.00000 0.01149 0.01114 1.87243 A27 1.97891 0.01797 0.00000 0.00934 0.00923 1.98813 A28 1.97201 -0.01311 0.00000 0.00071 0.00080 1.97282 A29 1.99122 -0.02256 0.00000 -0.00503 -0.00538 1.98584 A30 1.89391 0.00533 0.00000 0.00705 0.00718 1.90110 A31 1.89391 -0.00034 0.00000 -0.00352 -0.00343 1.89048 A32 1.89391 0.00787 0.00000 0.00277 0.00292 1.89683 A33 1.89391 0.01830 0.00000 0.00426 0.00430 1.89822 A34 1.89506 -0.00844 0.00000 -0.00575 -0.00580 1.88925 A35 1.99122 -0.02239 0.00000 0.00268 0.00295 1.99417 A36 1.89391 0.00792 0.00000 0.00455 0.00450 1.89841 A37 1.89391 0.01819 0.00000 0.00267 0.00254 1.89645 A38 1.89391 0.00516 0.00000 0.00507 0.00493 1.89884 A39 1.89391 -0.00038 0.00000 -0.00928 -0.00933 1.88458 A40 1.89506 -0.00833 0.00000 -0.00622 -0.00617 1.88888 A41 1.45810 0.02371 0.00000 -0.03321 -0.03286 1.42524 A42 2.29062 -0.04376 0.00000 -0.03752 -0.03740 2.25321 A43 1.83248 0.01005 0.00000 -0.00304 -0.00283 1.82965 A44 1.86127 0.00488 0.00000 0.02367 0.02260 1.88388 A45 1.97202 -0.01328 0.00000 0.01273 0.01184 1.98386 A46 1.97890 0.01789 0.00000 0.02980 0.02920 2.00810 A47 1.99051 0.01773 0.00000 0.00767 0.00796 1.99847 A48 2.20767 -0.00718 0.00000 -0.01362 -0.01380 2.19387 A49 2.08500 -0.01053 0.00000 0.00600 0.00582 2.09081 D1 -0.03144 0.00092 0.00000 -0.00134 -0.00158 -0.03302 D2 3.13271 0.00080 0.00000 -0.00695 -0.00721 3.12550 D3 0.01865 -0.00035 0.00000 -0.00198 -0.00179 0.01686 D4 -2.05888 -0.00924 0.00000 -0.04074 -0.04103 -2.09991 D5 1.97855 0.01003 0.00000 -0.01698 -0.01725 1.96130 D6 3.13242 -0.00019 0.00000 0.00478 0.00502 3.13744 D7 1.05489 -0.00908 0.00000 -0.03398 -0.03421 1.02068 D8 -1.19087 0.01019 0.00000 -0.01022 -0.01043 -1.20130 D9 0.03144 -0.00103 0.00000 0.00441 0.00455 0.03599 D10 -3.13272 -0.00082 0.00000 0.00470 0.00497 -3.12775 D11 -0.01867 0.00062 0.00000 -0.00569 -0.00576 -0.02443 D12 2.05886 0.00923 0.00000 0.02229 0.02279 2.08165 D13 -1.96154 -0.01005 0.00000 -0.02474 -0.02445 -1.98599 D14 -3.13242 0.00036 0.00000 -0.00602 -0.00626 -3.13868 D15 -1.05489 0.00897 0.00000 0.02196 0.02229 -1.03260 D16 1.20790 -0.01032 0.00000 -0.02507 -0.02495 1.18295 D17 0.00001 -0.00015 0.00000 0.00439 0.00434 0.00436 D18 2.04858 0.01201 0.00000 0.04562 0.04569 2.09427 D19 -2.08361 0.01120 0.00000 0.03020 0.03023 -2.05338 D20 -2.04856 -0.01237 0.00000 -0.02783 -0.02776 -2.07632 D21 0.00001 -0.00020 0.00000 0.01340 0.01358 0.01359 D22 2.15100 -0.00102 0.00000 -0.00202 -0.00188 2.14913 D23 2.06880 -0.01153 0.00000 -0.01188 -0.01182 2.05698 D24 -2.16582 0.00064 0.00000 0.02935 0.02953 -2.13629 D25 -0.01483 -0.00018 0.00000 0.01393 0.01407 -0.00075 D26 1.27772 -0.00207 0.00000 -0.01423 -0.01428 1.26345 D27 3.13122 0.01950 0.00000 0.00056 0.00003 3.13126 D28 -1.19676 0.01131 0.00000 0.00176 0.00136 -1.19540 D29 -0.67494 -0.00316 0.00000 -0.02550 -0.02529 -0.70023 D30 1.17856 0.01841 0.00000 -0.01071 -0.01098 1.16757 D31 3.13376 0.01022 0.00000 -0.00951 -0.00965 3.12411 D32 -2.79787 -0.01280 0.00000 -0.03929 -0.03856 -2.83643 D33 -0.94437 0.00878 0.00000 -0.02450 -0.02425 -0.96862 D34 1.01083 0.00059 0.00000 -0.02330 -0.02292 0.98791 D35 -3.11470 -0.01942 0.00000 -0.01733 -0.01774 -3.13243 D36 -1.25582 0.00178 0.00000 -0.02026 -0.01996 -1.27578 D37 1.21159 -0.01130 0.00000 -0.02248 -0.02238 1.18922 D38 -1.15176 -0.01860 0.00000 -0.02058 -0.02097 -1.17273 D39 0.70711 0.00261 0.00000 -0.02351 -0.02319 0.68392 D40 -3.10866 -0.01048 0.00000 -0.02573 -0.02561 -3.13426 D41 0.96854 -0.00896 0.00000 -0.01204 -0.01259 0.95595 D42 2.82741 0.01225 0.00000 -0.01497 -0.01481 2.81260 D43 -0.98836 -0.00084 0.00000 -0.01719 -0.01723 -1.00559 D44 0.74234 0.00720 0.00000 0.02561 0.02555 0.76789 D45 -0.92745 -0.01293 0.00000 0.01827 0.01852 -0.90893 D46 -3.10883 -0.01169 0.00000 0.00268 0.00275 -3.10608 D47 -2.40345 0.01196 0.00000 0.03245 0.03221 -2.37123 D48 2.20995 -0.00817 0.00000 0.02511 0.02518 2.23513 D49 0.02856 -0.00693 0.00000 0.00951 0.00941 0.03797 D50 0.00002 0.00006 0.00000 0.00156 0.00117 0.00119 D51 3.13704 0.00510 0.00000 0.01461 0.01423 -3.13192 D52 -3.13703 -0.00509 0.00000 -0.00589 -0.00602 3.14014 D53 -0.00001 -0.00005 0.00000 0.00716 0.00704 0.00703 D54 -1.36734 0.02772 0.00000 -0.00916 -0.00935 -1.37669 D55 0.74621 0.02674 0.00000 -0.00384 -0.00398 0.74223 D56 2.80229 0.01945 0.00000 -0.00874 -0.00884 2.79345 D57 0.92781 -0.01118 0.00000 -0.02065 -0.02063 0.90718 D58 3.04136 -0.01216 0.00000 -0.01533 -0.01527 3.02609 D59 -1.18574 -0.01945 0.00000 -0.02023 -0.02013 -1.20587 D60 3.11340 0.00647 0.00000 0.00010 0.00004 3.11343 D61 -1.05624 0.00549 0.00000 0.00542 0.00540 -1.05084 D62 0.99984 -0.00180 0.00000 0.00052 0.00055 1.00039 D63 0.00007 -0.00001 0.00000 -0.01635 -0.01630 -0.01622 D64 2.11363 -0.00247 0.00000 -0.00479 -0.00470 2.10893 D65 -2.11348 0.00210 0.00000 -0.00819 -0.00814 -2.12162 D66 -2.11348 0.00238 0.00000 -0.02405 -0.02403 -2.13751 D67 0.00008 -0.00008 0.00000 -0.01249 -0.01243 -0.01236 D68 2.05615 0.00449 0.00000 -0.01589 -0.01588 2.04027 D69 2.11363 -0.00210 0.00000 -0.02109 -0.02113 2.09250 D70 -2.05600 -0.00455 0.00000 -0.00953 -0.00953 -2.06554 D71 0.00007 0.00001 0.00000 -0.01293 -0.01298 -0.01291 D72 1.36188 -0.02723 0.00000 -0.00926 -0.00931 1.35257 D73 -0.92792 0.01110 0.00000 0.03739 0.03773 -0.89018 D74 -3.11349 -0.00642 0.00000 -0.02632 -0.02634 -3.13983 D75 -0.75167 -0.02630 0.00000 -0.02053 -0.02067 -0.77234 D76 -3.04147 0.01202 0.00000 0.02612 0.02638 -3.01510 D77 1.05614 -0.00550 0.00000 -0.03759 -0.03770 1.01844 D78 -2.80775 -0.01903 0.00000 -0.01079 -0.01088 -2.81863 D79 1.18564 0.01929 0.00000 0.03587 0.03617 1.22180 D80 -0.99994 0.00177 0.00000 -0.02785 -0.02791 -1.02785 D81 -0.74955 -0.00723 0.00000 0.01560 0.01549 -0.73406 D82 2.39627 -0.01188 0.00000 0.00361 0.00332 2.39959 D83 0.92744 0.01287 0.00000 -0.02363 -0.02403 0.90341 D84 -2.20993 0.00822 0.00000 -0.03563 -0.03619 -2.24612 D85 3.10882 0.01143 0.00000 0.02996 0.03044 3.13926 D86 -0.02855 0.00678 0.00000 0.01797 0.01828 -0.01027 Item Value Threshold Converged? Maximum Force 0.196928 0.000450 NO RMS Force 0.022313 0.000300 NO Maximum Displacement 0.129324 0.001800 NO RMS Displacement 0.025394 0.001200 NO Predicted change in Energy=-1.712218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628104 1.124723 -1.399432 2 8 0 -1.967588 -0.022332 -2.129020 3 6 0 -1.593153 -1.157610 -1.402870 4 6 0 -1.002733 -0.768136 -0.071291 5 6 0 -1.023311 0.753662 -0.073261 6 1 0 -1.615011 -1.197187 0.758572 7 1 0 -1.633592 1.174662 0.760844 8 8 0 -1.820179 -2.231563 -1.935301 9 8 0 -1.888141 2.189809 -1.934824 10 6 0 2.341514 -0.681772 -0.593980 11 6 0 1.144960 -1.289259 0.060901 12 6 0 1.025014 -0.673686 1.437352 13 6 0 1.042716 0.697085 1.433318 14 6 0 1.199869 1.310630 0.064757 15 6 0 2.369629 0.670098 -0.592690 16 1 0 3.104897 -1.334149 -1.027437 17 1 0 1.157982 -2.401946 0.081107 18 1 0 0.104179 -1.005949 1.890112 19 1 0 0.125678 1.057365 1.872507 20 1 0 1.214760 2.422088 0.073069 21 1 0 3.155466 1.292462 -1.029821 22 1 0 1.846021 -1.029661 2.040846 23 1 0 1.865862 1.033829 2.046154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401173 0.000000 3 C 2.282603 1.398696 0.000000 4 C 2.395405 2.391949 1.507776 0.000000 5 C 1.504058 2.391646 2.396986 1.521939 0.000000 6 H 3.169925 3.137321 2.161915 1.116978 2.201787 7 H 2.160860 3.145737 3.181632 2.205651 1.115981 8 O 3.404219 2.222602 1.220000 2.506865 3.607459 9 O 1.220111 2.222069 3.402235 3.606403 2.505168 10 C 4.435092 4.621641 4.045037 3.385949 3.695087 11 C 3.955979 4.011086 3.107606 2.213962 2.982102 12 C 4.280263 4.700951 3.893050 2.529166 2.918032 13 C 3.916711 4.719083 4.293211 2.931652 2.557626 14 C 3.189960 4.077037 4.005884 3.031705 2.296039 15 C 4.103582 4.653087 4.438529 3.703133 3.433487 16 H 5.346562 5.353919 4.716332 4.255256 4.723506 17 H 4.731983 4.507373 3.364417 2.713162 3.839236 18 H 4.285052 4.627434 3.707785 2.264710 2.867455 19 H 3.712933 4.643246 4.311448 2.895534 2.280006 20 H 3.454459 4.577305 4.782991 3.887884 2.795357 21 H 4.800759 5.402093 5.356435 4.738720 4.320590 22 H 5.342886 5.739870 4.868621 3.555969 3.985318 23 H 4.907965 5.765665 5.353779 3.994932 3.594125 6 7 8 9 10 6 H 0.000000 7 H 2.371923 0.000000 8 O 2.892918 4.348147 0.000000 9 O 4.335980 2.891703 4.421894 0.000000 10 C 4.212972 4.591662 4.639039 5.285245 0.000000 11 C 2.848273 3.779045 3.696594 5.028572 1.493202 12 C 2.775703 3.307905 4.679411 5.296947 2.420651 13 C 3.332726 2.800522 5.302900 4.707710 2.774538 14 C 3.833286 2.920878 5.066366 3.782471 2.388923 15 C 4.603261 4.255869 5.270363 4.715872 1.352162 16 H 5.048377 5.652023 5.087823 6.178354 1.093725 17 H 3.098369 4.587706 3.600607 5.867457 2.194422 18 H 2.067020 3.008348 4.454107 5.367713 3.358790 19 H 3.058408 2.084367 5.394702 4.453501 3.744073 20 H 4.645069 3.184684 5.907696 3.703186 3.368750 21 H 5.670463 5.114239 6.164065 5.202138 2.179467 22 H 3.694731 4.313369 5.540337 6.333633 2.703488 23 H 4.330332 3.730688 6.332588 5.592586 3.184311 11 12 13 14 15 11 C 0.000000 12 C 1.512593 0.000000 13 C 2.416516 1.370892 0.000000 14 C 2.600473 2.419113 1.508010 0.000000 15 C 2.401265 2.781154 2.422011 1.486895 0.000000 16 H 2.242286 3.292007 3.799186 3.437569 2.178676 17 H 1.112946 2.200900 3.383157 3.712848 3.370392 18 H 2.123560 1.078576 1.997457 3.146267 3.755756 19 H 3.134884 1.998675 1.078724 2.118015 3.355963 20 H 3.712024 3.388376 2.203522 1.111588 2.201460 21 H 3.449216 3.806772 3.299279 2.241158 1.093600 22 H 2.116380 1.079341 1.999010 3.130400 3.177870 23 H 3.139693 1.998318 1.080062 2.108577 2.711011 16 17 18 19 20 16 H 0.000000 17 H 2.481841 0.000000 18 H 4.198108 2.516309 0.000000 19 H 4.796327 4.030086 2.063501 0.000000 20 H 4.346614 4.824374 4.035650 2.507298 0.000000 21 H 2.627099 4.344278 4.808228 4.202189 2.501752 22 H 3.330441 2.489406 1.748513 2.709907 4.023084 23 H 4.073020 4.020827 2.699735 1.748984 2.498852 21 22 23 21 H 0.000000 22 H 4.066436 0.000000 23 H 3.345384 2.063592 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 1.731259 1.144204 -0.007495 2 8 0 2.411526 -0.002326 0.423768 3 6 0 1.720525 -1.138372 -0.010130 4 6 0 0.516664 -0.749367 -0.830364 5 6 0 0.523735 0.772540 -0.823549 6 1 0 0.606120 -1.166977 -1.862469 7 1 0 0.602851 1.204908 -1.849323 8 8 0 2.201110 -2.212170 0.312975 9 8 0 2.225362 2.209646 0.323212 10 6 0 -2.057482 -0.705441 1.368837 11 6 0 -1.377432 -1.295378 0.177554 12 6 0 -2.001665 -0.671608 -1.050933 13 6 0 -2.024967 0.698819 -1.023872 14 6 0 -1.445829 1.303660 0.230265 15 6 0 -2.092300 0.645988 1.396626 16 1 0 -2.475289 -1.369006 2.131303 17 1 0 -1.390718 -2.408027 0.155530 18 1 0 -1.452482 -0.990629 -1.922684 19 1 0 -1.477129 1.072170 -1.874829 20 1 0 -1.471254 2.414889 0.242625 21 1 0 -2.536919 1.256772 2.187333 22 1 0 -3.014482 -1.034343 -1.138118 23 1 0 -3.049731 1.028765 -1.110641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386444 0.6861161 0.5603752 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6041808643 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) = 0.984193841700E-01 A.U. after 15 cycles Convg = 0.5184D-08 -V/T = 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017293206 0.000341467 0.011016419 2 8 0.000995687 0.000017763 -0.002584475 3 6 0.016474102 0.000430048 0.011290450 4 6 0.015760478 0.041791048 -0.028780521 5 6 0.014995154 -0.041880688 -0.025943964 6 1 0.023426687 -0.007775052 -0.000940706 7 1 0.023113254 0.007834683 -0.001041076 8 8 -0.000673643 -0.002000770 -0.001539179 9 8 -0.000887008 0.001953590 -0.001492760 10 6 -0.047821489 -0.014281344 -0.003839451 11 6 0.004502886 -0.007655948 0.016685438 12 6 -0.001698501 -0.136048212 -0.022688839 13 6 0.000207099 0.136815029 -0.022697104 14 6 0.006324234 0.005762766 0.014568002 15 6 -0.046940874 0.014430675 -0.003175327 16 1 -0.001153104 -0.001132439 -0.002045794 17 1 -0.012203258 0.007354361 -0.009049204 18 1 -0.026333869 -0.022151364 0.021300705 19 1 -0.026243786 0.022955991 0.020514767 20 1 -0.012604154 -0.007297131 -0.009348289 21 1 -0.001084401 0.001162088 -0.001985576 22 1 0.027162051 -0.022024784 0.020718681 23 1 0.027389251 0.021398226 0.021057804 ------------------------------------------------------------------- Cartesian Forces: Max 0.136815029 RMS 0.029124681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.158604948 RMS 0.018552483 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 --- -0.04446 -0.00233 0.00167 0.00543 0.00621 Eigenvalues --- 0.01049 0.01150 0.01302 0.01962 0.02201 Eigenvalues --- 0.02211 0.02294 0.02381 0.02399 0.02960 Eigenvalues --- 0.02972 0.03217 0.03743 0.03970 0.03995 Eigenvalues --- 0.04159 0.04259 0.04389 0.04410 0.04847 Eigenvalues --- 0.05370 0.07676 0.08260 0.08788 0.09786 Eigenvalues --- 0.09952 0.10175 0.11131 0.12233 0.14236 Eigenvalues --- 0.15307 0.16647 0.17830 0.18716 0.22902 Eigenvalues --- 0.28498 0.28577 0.29566 0.32164 0.32198 Eigenvalues --- 0.32970 0.33096 0.34808 0.35346 0.37355 Eigenvalues --- 0.37841 0.38021 0.40306 0.40648 0.41217 Eigenvalues --- 0.42227 0.44987 0.48092 0.56744 0.65031 Eigenvalues --- 0.86132 1.18844 1.196191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 A24 R7 1 0.63953 0.60130 -0.13442 -0.12747 -0.12469 D84 D48 D54 D73 R23 1 -0.10863 0.10513 -0.07499 0.07428 -0.07389 RFO step: Lambda0=4.161822965D-02 Lambda=-1.12386111D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.02762173 RMS(Int)= 0.00054484 Iteration 2 RMS(Cart)= 0.00056595 RMS(Int)= 0.00026171 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00026171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64783 -0.00434 0.00000 0.00606 0.00609 2.65392 R2 2.84226 -0.01196 0.00000 -0.01103 -0.01095 2.83131 R3 2.30568 0.00255 0.00000 0.00042 0.00042 2.30610 R4 2.64315 -0.00436 0.00000 0.00046 0.00039 2.64355 R5 2.84928 -0.01194 0.00000 -0.00279 -0.00286 2.84643 R6 2.30547 0.00256 0.00000 0.00019 0.00019 2.30566 R7 2.87605 -0.01116 0.00000 -0.05376 -0.05406 2.82199 R8 2.11078 -0.01055 0.00000 -0.00558 -0.00558 2.10520 R9 4.18378 -0.04920 0.00000 -0.01096 -0.01107 4.17271 R10 2.10890 -0.01046 0.00000 -0.00761 -0.00761 2.10129 R11 4.33889 -0.04836 0.00000 0.17284 0.17279 4.51168 R12 2.82174 -0.03370 0.00000 -0.03619 -0.03624 2.78550 R13 2.55522 0.02205 0.00000 0.01487 0.01516 2.57038 R14 2.06684 0.00068 0.00000 0.00260 0.00260 2.06944 R15 2.85839 0.00851 0.00000 0.00374 0.00346 2.86184 R16 2.10316 -0.00766 0.00000 -0.00337 -0.00337 2.09979 R17 2.59061 0.15860 0.00000 0.04421 0.04425 2.63486 R18 2.03821 0.03825 0.00000 0.01430 0.01430 2.05251 R19 2.03966 0.03951 0.00000 0.01531 0.01531 2.05497 R20 2.84973 0.00819 0.00000 -0.00538 -0.00507 2.84465 R21 2.03849 0.03833 0.00000 0.01456 0.01456 2.05305 R22 2.04102 0.03949 0.00000 0.01686 0.01686 2.05788 R23 2.80982 -0.03298 0.00000 -0.04814 -0.04785 2.76197 R24 2.10060 -0.00754 0.00000 -0.00568 -0.00568 2.09492 R25 2.06660 0.00068 0.00000 0.00223 0.00223 2.06884 A1 1.93326 0.00300 0.00000 -0.00568 -0.00559 1.92767 A2 2.02028 -0.00214 0.00000 -0.00087 -0.00092 2.01936 A3 2.32948 -0.00086 0.00000 0.00664 0.00659 2.33607 A4 1.90633 -0.00618 0.00000 -0.00683 -0.00692 1.89941 A5 1.93228 0.00297 0.00000 -0.00663 -0.00675 1.92552 A6 2.02430 -0.00209 0.00000 0.00385 0.00392 2.02821 A7 2.32633 -0.00087 0.00000 0.00278 0.00284 2.32917 A8 1.82539 0.00013 0.00000 0.00847 0.00875 1.83413 A9 1.92012 0.00805 0.00000 0.01782 0.01695 1.93707 A10 1.95173 -0.01362 0.00000 -0.02552 -0.02555 1.92618 A11 1.95803 0.00427 0.00000 0.01306 0.01318 1.97122 A12 1.82198 0.01277 0.00000 0.02340 0.02322 1.84520 A13 1.97901 -0.01072 0.00000 -0.03385 -0.03393 1.94508 A14 1.82685 0.00010 0.00000 0.01044 0.01026 1.83711 A15 1.92416 0.00811 0.00000 0.02208 0.02139 1.94555 A16 1.96330 -0.01430 0.00000 -0.02359 -0.02346 1.93985 A17 1.96453 0.00408 0.00000 0.01939 0.01912 1.98365 A18 1.80224 0.01278 0.00000 -0.01107 -0.01145 1.79079 A19 1.97476 -0.00993 0.00000 -0.01694 -0.01650 1.95826 A20 2.00754 0.01499 0.00000 0.01656 0.01651 2.02405 A21 2.08340 -0.00847 0.00000 -0.00069 -0.00068 2.08272 A22 2.19224 -0.00653 0.00000 -0.01588 -0.01586 2.17638 A23 2.28551 -0.03843 0.00000 -0.01344 -0.01338 2.27213 A24 1.45214 0.02052 0.00000 0.00699 0.00718 1.45932 A25 1.82116 0.00811 0.00000 -0.00917 -0.00935 1.81181 A26 1.87243 0.00458 0.00000 0.01105 0.01073 1.88316 A27 1.98813 0.01532 0.00000 0.00722 0.00711 1.99524 A28 1.97282 -0.01014 0.00000 0.00026 0.00038 1.97319 A29 1.98584 -0.01803 0.00000 -0.00542 -0.00576 1.98008 A30 1.90110 0.00459 0.00000 0.00672 0.00687 1.90797 A31 1.89048 -0.00043 0.00000 -0.00264 -0.00257 1.88791 A32 1.89683 0.00618 0.00000 0.00236 0.00251 1.89934 A33 1.89822 0.01499 0.00000 0.00393 0.00398 1.90220 A34 1.88925 -0.00710 0.00000 -0.00511 -0.00516 1.88409 A35 1.99417 -0.01810 0.00000 0.00339 0.00361 1.99778 A36 1.89841 0.00644 0.00000 0.00449 0.00445 1.90286 A37 1.89645 0.01482 0.00000 0.00193 0.00180 1.89825 A38 1.89884 0.00445 0.00000 0.00461 0.00447 1.90331 A39 1.88458 -0.00040 0.00000 -0.00963 -0.00965 1.87493 A40 1.88888 -0.00703 0.00000 -0.00541 -0.00538 1.88351 A41 1.42524 0.02062 0.00000 -0.03067 -0.03025 1.39498 A42 2.25321 -0.03798 0.00000 -0.04128 -0.04112 2.21209 A43 1.82965 0.00761 0.00000 -0.00127 -0.00112 1.82852 A44 1.88388 0.00437 0.00000 0.02379 0.02274 1.90661 A45 1.98386 -0.01030 0.00000 0.01114 0.01028 1.99414 A46 2.00810 0.01531 0.00000 0.02805 0.02734 2.03545 A47 1.99847 0.01517 0.00000 0.00654 0.00680 2.00527 A48 2.19387 -0.00665 0.00000 -0.01373 -0.01389 2.17998 A49 2.09081 -0.00854 0.00000 0.00710 0.00693 2.09775 D1 -0.03302 0.00054 0.00000 -0.00374 -0.00398 -0.03700 D2 3.12550 0.00026 0.00000 -0.00902 -0.00926 3.11624 D3 0.01686 -0.00017 0.00000 -0.00019 0.00000 0.01686 D4 -2.09991 -0.00939 0.00000 -0.04116 -0.04143 -2.14134 D5 1.96130 0.00849 0.00000 -0.01789 -0.01817 1.94313 D6 3.13744 0.00018 0.00000 0.00621 0.00646 -3.13928 D7 1.02068 -0.00904 0.00000 -0.03475 -0.03497 0.98571 D8 -1.20130 0.00884 0.00000 -0.01148 -0.01171 -1.21301 D9 0.03599 -0.00060 0.00000 0.00629 0.00643 0.04242 D10 -3.12775 -0.00017 0.00000 0.00649 0.00676 -3.12099 D11 -0.02443 0.00033 0.00000 -0.00649 -0.00656 -0.03100 D12 2.08165 0.00964 0.00000 0.02311 0.02362 2.10527 D13 -1.98599 -0.00855 0.00000 -0.02696 -0.02668 -2.01267 D14 -3.13868 -0.00020 0.00000 -0.00671 -0.00695 3.13755 D15 -1.03260 0.00911 0.00000 0.02288 0.02323 -1.00936 D16 1.18295 -0.00908 0.00000 -0.02719 -0.02707 1.15588 D17 0.00436 -0.00009 0.00000 0.00385 0.00380 0.00816 D18 2.09427 0.01198 0.00000 0.04757 0.04766 2.14193 D19 -2.05338 0.01036 0.00000 0.03048 0.03052 -2.02286 D20 -2.07632 -0.01209 0.00000 -0.02962 -0.02955 -2.10587 D21 0.01359 -0.00002 0.00000 0.01409 0.01431 0.02790 D22 2.14913 -0.00164 0.00000 -0.00300 -0.00283 2.14630 D23 2.05698 -0.00979 0.00000 -0.01104 -0.01095 2.04603 D24 -2.13629 0.00228 0.00000 0.03267 0.03290 -2.10338 D25 -0.00075 0.00066 0.00000 0.01558 0.01577 0.01501 D26 1.26345 -0.00301 0.00000 -0.02185 -0.02189 1.24156 D27 3.13126 0.01555 0.00000 -0.00295 -0.00348 3.12778 D28 -1.19540 0.00955 0.00000 -0.00086 -0.00127 -1.19667 D29 -0.70023 -0.00401 0.00000 -0.03304 -0.03281 -0.73305 D30 1.16757 0.01454 0.00000 -0.01413 -0.01440 1.15317 D31 3.12411 0.00854 0.00000 -0.01204 -0.01220 3.11191 D32 -2.83643 -0.01170 0.00000 -0.04536 -0.04458 -2.88101 D33 -0.96862 0.00686 0.00000 -0.02646 -0.02617 -0.99479 D34 0.98791 0.00086 0.00000 -0.02436 -0.02396 0.96395 D35 -3.13243 -0.01601 0.00000 -0.01828 -0.01871 3.13204 D36 -1.27578 0.00295 0.00000 -0.01577 -0.01549 -1.29128 D37 1.18922 -0.00962 0.00000 -0.02295 -0.02281 1.16640 D38 -1.17273 -0.01501 0.00000 -0.02218 -0.02254 -1.19527 D39 0.68392 0.00395 0.00000 -0.01966 -0.01933 0.66460 D40 -3.13426 -0.00863 0.00000 -0.02685 -0.02665 3.12227 D41 0.95595 -0.00713 0.00000 -0.01502 -0.01555 0.94040 D42 2.81260 0.01183 0.00000 -0.01251 -0.01234 2.80026 D43 -1.00559 -0.00075 0.00000 -0.01969 -0.01966 -1.02525 D44 0.76789 0.00798 0.00000 0.03308 0.03301 0.80091 D45 -0.90893 -0.00901 0.00000 0.01884 0.01903 -0.88990 D46 -3.10608 -0.01014 0.00000 0.00487 0.00495 -3.10114 D47 -2.37123 0.01161 0.00000 0.03885 0.03863 -2.33260 D48 2.23513 -0.00538 0.00000 0.02461 0.02465 2.25978 D49 0.03797 -0.00651 0.00000 0.01064 0.01057 0.04854 D50 0.00119 -0.00022 0.00000 0.00125 0.00090 0.00209 D51 -3.13192 0.00383 0.00000 0.01395 0.01361 -3.11830 D52 3.14014 -0.00411 0.00000 -0.00491 -0.00503 3.13511 D53 0.00703 -0.00006 0.00000 0.00779 0.00768 0.01472 D54 -1.37669 0.02371 0.00000 -0.00790 -0.00808 -1.38477 D55 0.74223 0.02287 0.00000 -0.00362 -0.00377 0.73846 D56 2.79345 0.01670 0.00000 -0.00749 -0.00758 2.78587 D57 0.90718 -0.00993 0.00000 -0.01867 -0.01864 0.88854 D58 3.02609 -0.01077 0.00000 -0.01439 -0.01432 3.01177 D59 -1.20587 -0.01694 0.00000 -0.01826 -0.01814 -1.22401 D60 3.11343 0.00624 0.00000 -0.00078 -0.00085 3.11259 D61 -1.05084 0.00540 0.00000 0.00349 0.00346 -1.04737 D62 1.00039 -0.00077 0.00000 -0.00037 -0.00035 1.00004 D63 -0.01622 -0.00002 0.00000 -0.01900 -0.01893 -0.03515 D64 2.10893 -0.00180 0.00000 -0.00743 -0.00732 2.10161 D65 -2.12162 0.00170 0.00000 -0.01031 -0.01025 -2.13187 D66 -2.13751 0.00165 0.00000 -0.02571 -0.02568 -2.16319 D67 -0.01236 -0.00012 0.00000 -0.01413 -0.01408 -0.02643 D68 2.04027 0.00338 0.00000 -0.01702 -0.01700 2.02327 D69 2.09250 -0.00171 0.00000 -0.02312 -0.02315 2.06934 D70 -2.06554 -0.00349 0.00000 -0.01155 -0.01155 -2.07708 D71 -0.01291 0.00001 0.00000 -0.01443 -0.01447 -0.02738 D72 1.35257 -0.02341 0.00000 -0.01133 -0.01140 1.34117 D73 -0.89018 0.01016 0.00000 0.03959 0.03993 -0.85025 D74 -3.13983 -0.00596 0.00000 -0.02607 -0.02605 3.11730 D75 -0.77234 -0.02272 0.00000 -0.02284 -0.02300 -0.79534 D76 -3.01510 0.01085 0.00000 0.02808 0.02834 -2.98676 D77 1.01844 -0.00528 0.00000 -0.03758 -0.03764 0.98079 D78 -2.81863 -0.01656 0.00000 -0.01361 -0.01373 -2.83235 D79 1.22180 0.01701 0.00000 0.03731 0.03761 1.25941 D80 -1.02785 0.00088 0.00000 -0.02835 -0.02838 -1.05623 D81 -0.73406 -0.00809 0.00000 0.01147 0.01142 -0.72264 D82 2.39959 -0.01188 0.00000 -0.00052 -0.00076 2.39883 D83 0.90341 0.00888 0.00000 -0.02546 -0.02587 0.87754 D84 -2.24612 0.00509 0.00000 -0.03746 -0.03804 -2.28417 D85 3.13926 0.01059 0.00000 0.03158 0.03213 -3.11179 D86 -0.01027 0.00680 0.00000 0.01959 0.01995 0.00968 Item Value Threshold Converged? Maximum Force 0.158605 0.000450 NO RMS Force 0.018552 0.000300 NO Maximum Displacement 0.150901 0.001800 NO RMS Displacement 0.027741 0.001200 NO Predicted change in Energy=-1.629682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642865 1.120167 -1.384330 2 8 0 -1.946658 -0.023200 -2.141131 3 6 0 -1.556762 -1.157674 -1.421490 4 6 0 -1.008459 -0.760784 -0.075878 5 6 0 -1.060004 0.731573 -0.059920 6 1 0 -1.598077 -1.224491 0.747757 7 1 0 -1.652495 1.148522 0.783616 8 8 0 -1.740326 -2.232483 -1.968975 9 8 0 -1.907958 2.188885 -1.910435 10 6 0 2.303887 -0.691328 -0.597668 11 6 0 1.131189 -1.287141 0.067565 12 6 0 1.016139 -0.672211 1.446731 13 6 0 1.053277 0.721572 1.437661 14 6 0 1.247013 1.331167 0.074992 15 6 0 2.363541 0.667546 -0.595210 16 1 0 3.050164 -1.347233 -1.058218 17 1 0 1.130409 -2.398166 0.085042 18 1 0 0.087184 -0.995047 1.907738 19 1 0 0.132167 1.103222 1.869196 20 1 0 1.251695 2.439722 0.068478 21 1 0 3.155656 1.260654 -1.063533 22 1 0 1.838361 -1.044128 2.053496 23 1 0 1.879659 1.054018 2.064127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404396 0.000000 3 C 2.279772 1.398904 0.000000 4 C 2.377498 2.385271 1.506264 0.000000 5 C 1.498264 2.384801 2.381155 1.493332 0.000000 6 H 3.169420 3.148060 2.170670 1.114023 2.183587 7 H 2.168153 3.164429 3.192210 2.190653 1.111956 8 O 3.404640 2.225565 1.220102 2.507059 3.590676 9 O 1.220335 2.224419 3.400274 3.588209 2.503435 10 C 4.413298 4.571193 3.975018 3.353912 3.691826 11 C 3.949495 3.993624 3.075569 2.208103 2.982078 12 C 4.277597 4.698100 3.883579 2.534794 2.924206 13 C 3.923225 4.728853 4.303326 2.956169 2.590136 14 C 3.244308 4.116436 4.036699 3.079963 2.387476 15 C 4.108390 4.630856 4.402607 3.698678 3.465732 16 H 5.312149 5.281477 4.625112 4.216792 4.712909 17 H 4.714740 4.479358 3.321046 2.698457 3.822851 18 H 4.278425 4.634042 3.716553 2.278167 2.858136 19 H 3.706273 4.655434 4.335061 2.925553 2.298018 20 H 3.497192 4.601936 4.800905 3.920761 2.877188 21 H 4.811283 5.370578 5.308797 4.733025 4.365656 22 H 5.349931 5.741390 4.859556 3.566357 4.002520 23 H 4.929950 5.786649 5.371229 4.026705 3.641039 6 7 8 9 10 6 H 0.000000 7 H 2.373907 0.000000 8 O 2.901192 4.360696 0.000000 9 O 4.337412 2.899229 4.424932 0.000000 10 C 4.161701 4.576675 4.539966 5.268645 0.000000 11 C 2.813446 3.767504 3.645101 5.023112 1.474025 12 C 2.761830 3.297939 4.658283 5.292143 2.416243 13 C 3.360477 2.816250 5.304322 4.704430 2.775406 14 C 3.883109 2.990427 5.079527 3.825107 2.379063 15 C 4.591055 4.273295 5.209523 4.721228 1.360186 16 H 4.988262 5.633484 4.956000 6.149258 1.095101 17 H 3.043245 4.561969 3.533773 5.852746 2.180926 18 H 2.058714 2.980776 4.460935 5.356908 3.359029 19 H 3.109601 2.089391 5.418922 4.430168 3.744623 20 H 4.691383 3.257751 5.910406 3.736632 3.369619 21 H 5.661686 5.151976 6.082143 5.217187 2.180086 22 H 3.680570 4.313512 5.513571 6.340349 2.714747 23 H 4.361087 3.758292 6.338083 5.606346 3.211130 11 12 13 14 15 11 C 0.000000 12 C 1.514422 0.000000 13 C 2.432728 1.394308 0.000000 14 C 2.620879 2.438953 1.505326 0.000000 15 C 2.403906 2.789259 2.419147 1.461574 0.000000 16 H 2.225637 3.296616 3.807482 3.421891 2.178339 17 H 1.111163 2.201403 3.401220 3.731169 3.373715 18 H 2.135767 1.086144 2.025115 3.180477 3.769717 19 H 3.155592 2.027818 1.086427 2.124620 3.352930 20 H 3.728811 3.411626 2.205917 1.108584 2.194832 21 H 3.445157 3.822947 3.311583 2.223540 1.094783 22 H 2.122044 1.087444 2.028129 3.147410 3.197074 23 H 3.166622 2.026502 1.088985 2.105638 2.730490 16 17 18 19 20 16 H 0.000000 17 H 2.469203 0.000000 18 H 4.207158 2.525724 0.000000 19 H 4.805121 4.054555 2.099106 0.000000 20 H 4.341078 4.839436 4.066522 2.506424 0.000000 21 H 2.610024 4.336798 4.830338 4.215112 2.509326 22 H 3.353073 2.491872 1.757918 2.748850 4.052367 23 H 4.109151 4.049164 2.726920 1.759019 2.509409 21 22 23 21 H 0.000000 22 H 4.094283 0.000000 23 H 3.384247 2.098579 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 -1.738247 -1.141866 -0.011803 2 8 0 -2.406714 0.012766 0.426721 3 6 0 -1.704465 1.137644 -0.018734 4 6 0 -0.523039 0.719769 -0.854465 5 6 0 -0.545490 -0.773327 -0.840237 6 1 0 -0.590567 1.145315 -1.881791 7 1 0 -0.597353 -1.228414 -1.853475 8 8 0 -2.159468 2.221396 0.308533 9 8 0 -2.232668 -2.202862 0.333240 10 6 0 2.009957 0.753132 1.343613 11 6 0 1.362900 1.299289 0.137056 12 6 0 2.001447 0.644845 -1.070188 13 6 0 2.040091 -0.746700 -0.991441 14 6 0 1.487519 -1.314235 0.288627 15 6 0 2.073505 -0.603235 1.423217 16 1 0 2.393130 1.440889 2.104805 17 1 0 1.361967 2.409029 0.080856 18 1 0 1.455206 0.930217 -1.964555 19 1 0 1.490931 -1.164312 -1.830694 20 1 0 1.497548 -2.421695 0.337509 21 1 0 2.502145 -1.162157 2.261324 22 1 0 3.017040 1.022323 -1.163013 23 1 0 3.075695 -1.073495 -1.072788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324118 0.6893320 0.5627828 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5456438097 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) = 0.816820363025E-01 A.U. after 21 cycles Convg = 0.7417D-08 -V/T = 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016783728 0.002141308 0.007936456 2 8 0.001319863 0.000025511 -0.002285413 3 6 0.015330744 -0.000620748 0.008202402 4 6 0.007805758 0.037815240 -0.024904699 5 6 0.006343328 -0.039444881 -0.022596324 6 1 0.022977887 -0.008718609 0.000018890 7 1 0.022562941 0.009322021 0.000070676 8 8 -0.000702792 -0.001371523 -0.001113134 9 8 -0.001104578 0.001306357 -0.001009353 10 6 -0.042677870 -0.016471074 -0.003582885 11 6 0.010192451 -0.006074043 0.019547236 12 6 -0.004519566 -0.107127210 -0.019571622 13 6 -0.001788399 0.108804250 -0.019220060 14 6 0.014090181 0.003352096 0.017036490 15 6 -0.040961117 0.016373059 -0.002858731 16 1 -0.001485804 -0.000555135 -0.003411114 17 1 -0.012071862 0.006153898 -0.008382973 18 1 -0.020926281 -0.017875665 0.017952047 19 1 -0.020666676 0.019222805 0.016757662 20 1 -0.012600924 -0.005950842 -0.008952744 21 1 -0.001484750 0.000688982 -0.003315804 22 1 0.021613942 -0.018055970 0.016544363 23 1 0.021969796 0.017060173 0.017138631 ------------------------------------------------------------------- Cartesian Forces: Max 0.108804250 RMS 0.024108785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.127629258 RMS 0.015353814 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 --- -0.06471 0.00159 0.00170 0.00543 0.00628 Eigenvalues --- 0.01048 0.01155 0.01302 0.01975 0.02200 Eigenvalues --- 0.02282 0.02292 0.02381 0.02400 0.02960 Eigenvalues --- 0.02968 0.03270 0.03741 0.03969 0.03988 Eigenvalues --- 0.04157 0.04264 0.04395 0.04406 0.04843 Eigenvalues --- 0.05365 0.07673 0.08331 0.08788 0.09784 Eigenvalues --- 0.09945 0.10173 0.11128 0.12221 0.14231 Eigenvalues --- 0.15296 0.16632 0.17817 0.18702 0.22833 Eigenvalues --- 0.28497 0.28567 0.29566 0.32154 0.32188 Eigenvalues --- 0.32971 0.33095 0.34759 0.35341 0.37328 Eigenvalues --- 0.37833 0.38021 0.40306 0.40647 0.41215 Eigenvalues --- 0.42183 0.44985 0.48085 0.56739 0.65052 Eigenvalues --- 0.85398 1.18844 1.196181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 R7 A24 1 0.66186 0.56287 -0.13629 -0.12675 -0.11852 D84 D48 R23 D73 R12 1 -0.11545 0.10697 -0.08588 0.08447 -0.08438 RFO step: Lambda0=1.956675752D-02 Lambda=-9.59813201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02975295 RMS(Int)= 0.00072108 Iteration 2 RMS(Cart)= 0.00084534 RMS(Int)= 0.00034971 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00034971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65392 -0.00294 0.00000 0.00512 0.00504 2.65896 R2 2.83131 -0.00946 0.00000 -0.00874 -0.00869 2.82261 R3 2.30610 0.00182 0.00000 -0.00002 -0.00002 2.30607 R4 2.64355 -0.00301 0.00000 0.00358 0.00348 2.64703 R5 2.84643 -0.00927 0.00000 -0.00654 -0.00653 2.83990 R6 2.30566 0.00181 0.00000 -0.00003 -0.00003 2.30563 R7 2.82199 -0.01144 0.00000 -0.06691 -0.06710 2.75489 R8 2.10520 -0.00852 0.00000 -0.00814 -0.00814 2.09706 R9 4.17271 -0.04129 0.00000 0.04941 0.04935 4.22206 R10 2.10129 -0.00847 0.00000 -0.00843 -0.00843 2.09286 R11 4.51168 -0.03938 0.00000 0.08117 0.08107 4.59275 R12 2.78550 -0.02993 0.00000 -0.05590 -0.05575 2.72976 R13 2.57038 0.02091 0.00000 0.02227 0.02272 2.59310 R14 2.06944 0.00075 0.00000 0.00328 0.00328 2.07272 R15 2.86184 0.00715 0.00000 0.00003 -0.00006 2.86178 R16 2.09979 -0.00628 0.00000 -0.00560 -0.00560 2.09419 R17 2.63486 0.12763 0.00000 0.05467 0.05453 2.68939 R18 2.05251 0.03083 0.00000 0.01783 0.01783 2.07035 R19 2.05497 0.03175 0.00000 0.01921 0.01921 2.07419 R20 2.84465 0.00685 0.00000 -0.00050 -0.00052 2.84413 R21 2.05305 0.03093 0.00000 0.01782 0.01782 2.07087 R22 2.05788 0.03174 0.00000 0.01944 0.01944 2.07733 R23 2.76197 -0.02831 0.00000 -0.05415 -0.05391 2.70806 R24 2.09492 -0.00595 0.00000 -0.00488 -0.00488 2.09004 R25 2.06884 0.00072 0.00000 0.00294 0.00294 2.07178 A1 1.92767 0.00175 0.00000 -0.00873 -0.00866 1.91901 A2 2.01936 -0.00151 0.00000 0.00157 0.00153 2.02089 A3 2.33607 -0.00024 0.00000 0.00721 0.00717 2.34324 A4 1.89941 -0.00496 0.00000 -0.00743 -0.00758 1.89183 A5 1.92552 0.00180 0.00000 -0.00842 -0.00840 1.91713 A6 2.02821 -0.00146 0.00000 0.00264 0.00263 2.03084 A7 2.32917 -0.00032 0.00000 0.00589 0.00587 2.33504 A8 1.83413 0.00062 0.00000 0.01146 0.01151 1.84564 A9 1.93707 0.00725 0.00000 0.02724 0.02571 1.96279 A10 1.92618 -0.01188 0.00000 -0.03267 -0.03257 1.89361 A11 1.97122 0.00462 0.00000 0.02369 0.02354 1.99476 A12 1.84520 0.01063 0.00000 0.01295 0.01266 1.85786 A13 1.94508 -0.01086 0.00000 -0.04147 -0.04120 1.90388 A14 1.83711 0.00079 0.00000 0.01283 0.01279 1.84990 A15 1.94555 0.00743 0.00000 0.02792 0.02643 1.97197 A16 1.93985 -0.01312 0.00000 -0.03386 -0.03378 1.90607 A17 1.98365 0.00398 0.00000 0.02303 0.02273 2.00638 A18 1.79079 0.01062 0.00000 0.00589 0.00556 1.79635 A19 1.95826 -0.00939 0.00000 -0.03575 -0.03534 1.92292 A20 2.02405 0.01222 0.00000 0.01467 0.01449 2.03854 A21 2.08272 -0.00638 0.00000 0.00583 0.00589 2.08862 A22 2.17638 -0.00586 0.00000 -0.02058 -0.02052 2.15586 A23 2.27213 -0.03318 0.00000 -0.04412 -0.04436 2.22778 A24 1.45932 0.01716 0.00000 -0.00116 -0.00028 1.45904 A25 1.81181 0.00604 0.00000 -0.00916 -0.00943 1.80238 A26 1.88316 0.00492 0.00000 0.02439 0.02396 1.90712 A27 1.99524 0.01282 0.00000 0.02226 0.02135 2.01659 A28 1.97319 -0.00761 0.00000 0.00864 0.00811 1.98130 A29 1.98008 -0.01413 0.00000 -0.00170 -0.00202 1.97806 A30 1.90797 0.00391 0.00000 0.00669 0.00679 1.91476 A31 1.88791 -0.00062 0.00000 -0.00652 -0.00643 1.88148 A32 1.89934 0.00484 0.00000 0.00360 0.00371 1.90304 A33 1.90220 0.01211 0.00000 0.00430 0.00435 1.90656 A34 1.88409 -0.00590 0.00000 -0.00678 -0.00682 1.87728 A35 1.99778 -0.01464 0.00000 -0.00188 -0.00214 1.99563 A36 1.90286 0.00538 0.00000 0.00512 0.00521 1.90807 A37 1.89825 0.01194 0.00000 0.00380 0.00382 1.90207 A38 1.90331 0.00385 0.00000 0.00667 0.00673 1.91004 A39 1.87493 -0.00046 0.00000 -0.00784 -0.00774 1.86719 A40 1.88351 -0.00590 0.00000 -0.00648 -0.00651 1.87700 A41 1.39498 0.01726 0.00000 -0.00752 -0.00660 1.38838 A42 2.21209 -0.03270 0.00000 -0.04826 -0.04842 2.16368 A43 1.82852 0.00561 0.00000 -0.00544 -0.00567 1.82286 A44 1.90661 0.00451 0.00000 0.02617 0.02559 1.93220 A45 1.99414 -0.00791 0.00000 0.00717 0.00648 2.00062 A46 2.03545 0.01271 0.00000 0.02233 0.02126 2.05671 A47 2.00527 0.01270 0.00000 0.01341 0.01331 2.01858 A48 2.17998 -0.00608 0.00000 -0.01948 -0.01945 2.16053 A49 2.09775 -0.00668 0.00000 0.00585 0.00587 2.10362 D1 -0.03700 0.00007 0.00000 -0.00673 -0.00704 -0.04404 D2 3.11624 -0.00028 0.00000 -0.01002 -0.01044 3.10580 D3 0.01686 0.00012 0.00000 0.00467 0.00491 0.02177 D4 -2.14134 -0.00966 0.00000 -0.04841 -0.04912 -2.19046 D5 1.94313 0.00710 0.00000 0.00336 0.00298 1.94611 D6 -3.13928 0.00054 0.00000 0.00868 0.00910 -3.13019 D7 0.98571 -0.00923 0.00000 -0.04440 -0.04494 0.94077 D8 -1.21301 0.00753 0.00000 0.00737 0.00716 -1.20585 D9 0.04242 -0.00015 0.00000 0.00611 0.00641 0.04883 D10 -3.12099 0.00047 0.00000 0.01031 0.01073 -3.11026 D11 -0.03100 0.00007 0.00000 -0.00347 -0.00368 -0.03468 D12 2.10527 0.01013 0.00000 0.04769 0.04843 2.15370 D13 -2.01267 -0.00716 0.00000 -0.00959 -0.00926 -2.02193 D14 3.13755 -0.00067 0.00000 -0.00854 -0.00892 3.12863 D15 -1.00936 0.00938 0.00000 0.04262 0.04319 -0.96618 D16 1.15588 -0.00791 0.00000 -0.01466 -0.01450 1.14138 D17 0.00816 -0.00011 0.00000 -0.00066 -0.00069 0.00747 D18 2.14193 0.01207 0.00000 0.05676 0.05683 2.19876 D19 -2.02286 0.00969 0.00000 0.02940 0.02947 -1.99339 D20 -2.10587 -0.01205 0.00000 -0.05513 -0.05516 -2.16103 D21 0.02790 0.00013 0.00000 0.00229 0.00235 0.03026 D22 2.14630 -0.00226 0.00000 -0.02507 -0.02501 2.12129 D23 2.04603 -0.00854 0.00000 -0.02664 -0.02668 2.01935 D24 -2.10338 0.00364 0.00000 0.03077 0.03083 -2.07255 D25 0.01501 0.00126 0.00000 0.00341 0.00348 0.01849 D26 1.24156 -0.00378 0.00000 -0.02038 -0.02033 1.22123 D27 3.12778 0.01209 0.00000 0.00383 0.00356 3.13133 D28 -1.19667 0.00789 0.00000 0.01266 0.01205 -1.18462 D29 -0.73305 -0.00455 0.00000 -0.02531 -0.02493 -0.75797 D30 1.15317 0.01132 0.00000 -0.00111 -0.00104 1.15213 D31 3.11191 0.00713 0.00000 0.00772 0.00745 3.11936 D32 -2.88101 -0.01072 0.00000 -0.03828 -0.03734 -2.91835 D33 -0.99479 0.00515 0.00000 -0.01407 -0.01345 -1.00824 D34 0.96395 0.00096 0.00000 -0.00525 -0.00496 0.95899 D35 3.13204 -0.01315 0.00000 -0.01184 -0.01174 3.12031 D36 -1.29128 0.00382 0.00000 0.01361 0.01361 -1.27766 D37 1.16640 -0.00813 0.00000 -0.01814 -0.01759 1.14881 D38 -1.19527 -0.01208 0.00000 -0.00766 -0.00781 -1.20307 D39 0.66460 0.00489 0.00000 0.01779 0.01755 0.68214 D40 3.12227 -0.00706 0.00000 -0.01395 -0.01366 3.10862 D41 0.94040 -0.00558 0.00000 0.00495 0.00433 0.94473 D42 2.80026 0.01139 0.00000 0.03040 0.02968 2.82994 D43 -1.02525 -0.00056 0.00000 -0.00134 -0.00153 -1.02677 D44 0.80091 0.00834 0.00000 0.03171 0.03173 0.83264 D45 -0.88990 -0.00550 0.00000 0.03045 0.03101 -0.85889 D46 -3.10114 -0.00886 0.00000 -0.01705 -0.01736 -3.11850 D47 -2.33260 0.01129 0.00000 0.04244 0.04242 -2.29018 D48 2.25978 -0.00255 0.00000 0.04118 0.04170 2.30148 D49 0.04854 -0.00591 0.00000 -0.00633 -0.00667 0.04187 D50 0.00209 -0.00036 0.00000 0.00056 0.00050 0.00258 D51 -3.11830 0.00305 0.00000 0.01224 0.01201 -3.10629 D52 3.13511 -0.00348 0.00000 -0.01067 -0.01050 3.12461 D53 0.01472 -0.00007 0.00000 0.00102 0.00101 0.01573 D54 -1.38477 0.01980 0.00000 0.00774 0.00776 -1.37700 D55 0.73846 0.01926 0.00000 0.01606 0.01611 0.75457 D56 2.78587 0.01401 0.00000 0.00797 0.00806 2.79393 D57 0.88854 -0.00906 0.00000 -0.03624 -0.03641 0.85213 D58 3.01177 -0.00960 0.00000 -0.02792 -0.02806 2.98371 D59 -1.22401 -0.01485 0.00000 -0.03601 -0.03612 -1.26012 D60 3.11259 0.00602 0.00000 0.01836 0.01833 3.13092 D61 -1.04737 0.00547 0.00000 0.02668 0.02668 -1.02069 D62 1.00004 0.00023 0.00000 0.01859 0.01863 1.01867 D63 -0.03515 -0.00004 0.00000 -0.00410 -0.00407 -0.03922 D64 2.10161 -0.00117 0.00000 0.00715 0.00717 2.10878 D65 -2.13187 0.00153 0.00000 0.00441 0.00448 -2.12739 D66 -2.16319 0.00094 0.00000 -0.01413 -0.01412 -2.17731 D67 -0.02643 -0.00018 0.00000 -0.00288 -0.00287 -0.02930 D68 2.02327 0.00251 0.00000 -0.00561 -0.00556 2.01771 D69 2.06934 -0.00154 0.00000 -0.01046 -0.01050 2.05884 D70 -2.07708 -0.00267 0.00000 0.00079 0.00074 -2.07634 D71 -0.02738 0.00003 0.00000 -0.00195 -0.00195 -0.02933 D72 1.34117 -0.01963 0.00000 -0.00952 -0.00963 1.33155 D73 -0.85025 0.00967 0.00000 0.04307 0.04330 -0.80694 D74 3.11730 -0.00546 0.00000 -0.01931 -0.01929 3.09801 D75 -0.79534 -0.01933 0.00000 -0.01993 -0.02005 -0.81539 D76 -2.98676 0.00996 0.00000 0.03266 0.03288 -2.95388 D77 0.98079 -0.00516 0.00000 -0.02972 -0.02972 0.95107 D78 -2.83235 -0.01413 0.00000 -0.01151 -0.01166 -2.84402 D79 1.25941 0.01516 0.00000 0.04108 0.04127 1.30068 D80 -1.05623 0.00004 0.00000 -0.02131 -0.02133 -1.07755 D81 -0.72264 -0.00851 0.00000 -0.02508 -0.02505 -0.74769 D82 2.39883 -0.01175 0.00000 -0.03652 -0.03650 2.36234 D83 0.87754 0.00525 0.00000 -0.03296 -0.03360 0.84394 D84 -2.28417 0.00200 0.00000 -0.04439 -0.04505 -2.32922 D85 -3.11179 0.00980 0.00000 0.02319 0.02360 -3.08820 D86 0.00968 0.00655 0.00000 0.01176 0.01215 0.02183 Item Value Threshold Converged? Maximum Force 0.127629 0.000450 NO RMS Force 0.015354 0.000300 NO Maximum Displacement 0.126729 0.001800 NO RMS Displacement 0.030065 0.001200 NO Predicted change in Energy=-2.491214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616795 1.118659 -1.387858 2 8 0 -1.899105 -0.022430 -2.161190 3 6 0 -1.522650 -1.156237 -1.429853 4 6 0 -1.023975 -0.745653 -0.072954 5 6 0 -1.080245 0.710973 -0.054841 6 1 0 -1.584692 -1.234440 0.750546 7 1 0 -1.647241 1.146230 0.791096 8 8 0 -1.674422 -2.232902 -1.983363 9 8 0 -1.858561 2.191532 -1.916704 10 6 0 2.252031 -0.698195 -0.607786 11 6 0 1.135267 -1.297316 0.085428 12 6 0 1.016034 -0.683949 1.464898 13 6 0 1.056405 0.738604 1.454705 14 6 0 1.261747 1.343619 0.092001 15 6 0 2.317788 0.672436 -0.606503 16 1 0 2.983102 -1.339222 -1.115394 17 1 0 1.114975 -2.405317 0.090825 18 1 0 0.082486 -1.011582 1.935475 19 1 0 0.131361 1.130780 1.892196 20 1 0 1.250531 2.449386 0.072222 21 1 0 3.096373 1.245981 -1.123036 22 1 0 1.845587 -1.064927 2.074366 23 1 0 1.890734 1.077134 2.085334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407063 0.000000 3 C 2.277230 1.400746 0.000000 4 C 2.357131 2.376896 1.502809 0.000000 5 C 1.493663 2.375946 2.360690 1.457825 0.000000 6 H 3.179760 3.169547 2.182684 1.109715 2.165120 7 H 2.179341 3.185153 3.201483 2.171235 1.107494 8 O 3.404542 2.228966 1.220088 2.506921 3.569124 9 O 1.220322 2.227789 3.399620 3.566932 2.502872 10 C 4.344799 4.483486 3.890220 3.319716 3.659995 11 C 3.947322 3.984976 3.062761 2.234221 2.993558 12 C 4.280117 4.699378 3.879118 2.555471 2.941054 13 C 3.920536 4.731692 4.308437 2.977371 2.616250 14 C 3.244471 4.115088 4.039578 3.101096 2.430376 15 C 4.036159 4.547755 4.332542 3.669200 3.442738 16 H 5.222496 5.163678 4.520417 4.182782 4.673206 17 H 4.697603 4.453582 3.290855 2.712271 3.814639 18 H 4.297676 4.657015 3.731330 2.308410 2.877585 19 H 3.716847 4.677887 4.359153 2.952561 2.331347 20 H 3.481986 4.584562 4.790332 3.924631 2.910453 21 H 4.722319 5.257512 5.215378 4.695375 4.344124 22 H 5.361261 5.748865 4.861369 3.598235 4.030860 23 H 4.936350 5.796972 5.384764 4.059100 3.679829 6 7 8 9 10 6 H 0.000000 7 H 2.381836 0.000000 8 O 2.911913 4.372287 0.000000 9 O 4.350461 2.910240 4.428765 0.000000 10 C 4.105249 4.534655 4.434475 5.192375 0.000000 11 C 2.800805 3.769779 3.612419 5.014339 1.444526 12 C 2.752655 3.300999 4.639861 5.288376 2.413279 13 C 3.371073 2.813580 5.301658 4.687689 2.783484 14 C 3.896445 2.998317 5.071462 3.806597 2.374736 15 C 4.550506 4.230747 5.125864 4.633161 1.372208 16 H 4.935327 5.590371 4.821262 6.045661 1.096834 17 H 3.015690 4.553427 3.480333 5.831218 2.166845 18 H 2.057475 2.992943 4.464934 5.372791 3.357576 19 H 3.137270 2.091909 5.440144 4.426365 3.753972 20 H 4.697785 3.257618 5.891061 3.699834 3.372341 21 H 5.619178 5.116222 5.966848 5.106403 2.181333 22 H 3.680766 4.328491 5.497253 6.344594 2.737450 23 H 4.382193 3.767903 6.342001 5.596017 3.245801 11 12 13 14 15 11 C 0.000000 12 C 1.514389 0.000000 13 C 2.454814 1.423163 0.000000 14 C 2.643970 2.460946 1.505048 0.000000 15 C 2.399385 2.797329 2.417446 1.433045 0.000000 16 H 2.204138 3.310083 3.825563 3.408592 2.179077 17 H 1.108200 2.204761 3.427512 3.751808 3.377216 18 H 2.147712 1.095581 2.059808 3.214969 3.780760 19 H 3.188713 2.063606 1.095859 2.136300 3.351722 20 H 3.748498 3.436906 2.208103 1.106001 2.181114 21 H 3.431426 3.840553 3.326206 2.202658 1.096337 22 H 2.124719 1.097612 2.063858 3.173599 3.229313 23 H 3.195054 2.061906 1.099273 2.107134 2.755384 16 17 18 19 20 16 H 0.000000 17 H 2.466054 0.000000 18 H 4.222407 2.532047 0.000000 19 H 4.824825 4.088571 2.143356 0.000000 20 H 4.331949 4.856630 4.100529 2.510691 0.000000 21 H 2.587694 4.327975 4.851247 4.230389 2.506783 22 H 3.397609 2.502973 1.769367 2.791573 4.088162 23 H 4.156525 4.087461 2.766759 1.770755 2.519038 21 22 23 21 H 0.000000 22 H 4.138615 0.000000 23 H 3.431575 2.142565 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 -1.723905 -1.141898 -0.028074 2 8 0 -2.392640 0.012096 0.420164 3 6 0 -1.688768 1.135055 -0.033286 4 6 0 -0.527217 0.700566 -0.882081 5 6 0 -0.551138 -0.757006 -0.869206 6 1 0 -0.552777 1.148610 -1.897006 7 1 0 -0.561246 -1.233048 -1.869118 8 8 0 -2.127642 2.222226 0.304446 9 8 0 -2.205038 -2.205807 0.326602 10 6 0 1.927805 0.765696 1.351556 11 6 0 1.364086 1.311238 0.138601 12 6 0 2.021832 0.655165 -1.057355 13 6 0 2.063177 -0.764683 -0.969520 14 6 0 1.497941 -1.323879 0.308360 15 6 0 1.996211 -0.601850 1.441505 16 1 0 2.258013 1.442463 2.149049 17 1 0 1.339846 2.417535 0.078391 18 1 0 1.492811 0.941291 -1.973088 19 1 0 1.529856 -1.196547 -1.823903 20 1 0 1.487907 -2.428465 0.363375 21 1 0 2.372534 -1.136952 2.321279 22 1 0 3.045992 1.042882 -1.131679 23 1 0 3.109484 -1.096326 -1.029984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240292 0.6994801 0.5698225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9889876110 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) = 0.561638694940E-01 A.U. after 15 cycles Convg = 0.8366D-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 0.016148066 0.004060942 0.003180643 2 8 0.001476557 0.000204989 -0.001605073 3 6 0.014941125 -0.002418783 0.003931462 4 6 -0.005392845 0.032632613 -0.019794048 5 6 -0.005413343 -0.034794760 -0.017376370 6 1 0.022602608 -0.010129187 0.001291575 7 1 0.022111681 0.010961873 0.001435079 8 8 -0.001019922 -0.000487187 -0.000409571 9 8 -0.001340204 0.000318341 -0.000251031 10 6 -0.034655238 -0.020208449 -0.002654833 11 6 0.020805805 -0.004766624 0.021928544 12 6 -0.007557272 -0.076120083 -0.016141234 13 6 -0.005668338 0.077997801 -0.015580300 14 6 0.022496908 0.002529964 0.019453739 15 6 -0.033057891 0.019721400 -0.002188640 16 1 -0.002330035 0.000198750 -0.005117798 17 1 -0.012092939 0.004663172 -0.007331495 18 1 -0.014408361 -0.013312200 0.013700088 19 1 -0.014290085 0.014193311 0.012639125 20 1 -0.012055238 -0.004535490 -0.007745393 21 1 -0.002428740 0.000029440 -0.004992510 22 1 0.015484062 -0.013109754 0.011523824 23 1 0.015643639 0.012369919 0.012104217 ------------------------------------------------------------------- Cartesian Forces: Max 0.077997801 RMS 0.019008631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093823914 RMS 0.011674204 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 --- -0.08803 0.00167 0.00208 0.00543 0.00640 Eigenvalues --- 0.01048 0.01243 0.01305 0.01997 0.02195 Eigenvalues --- 0.02285 0.02376 0.02394 0.02577 0.02958 Eigenvalues --- 0.02967 0.03571 0.03734 0.03968 0.03982 Eigenvalues --- 0.04152 0.04281 0.04395 0.04460 0.04833 Eigenvalues --- 0.05355 0.07669 0.08547 0.08787 0.09782 Eigenvalues --- 0.09937 0.10168 0.11125 0.12202 0.14224 Eigenvalues --- 0.15360 0.16605 0.17794 0.18712 0.22722 Eigenvalues --- 0.28527 0.28558 0.29565 0.32163 0.32174 Eigenvalues --- 0.32975 0.33095 0.34705 0.35335 0.37294 Eigenvalues --- 0.37828 0.38020 0.40305 0.40647 0.41210 Eigenvalues --- 0.42129 0.44983 0.48089 0.56732 0.65117 Eigenvalues --- 0.83946 1.18844 1.196131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 R7 D84 1 0.62861 0.57520 -0.12892 -0.12333 -0.12154 A24 D48 R12 R23 D18 1 -0.11986 0.11630 -0.09747 -0.09483 0.09472 RFO step: Lambda0=2.776532806D-03 Lambda=-7.54794535D-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)= 0.04316396 RMS(Int)= 0.00091902 Iteration 2 RMS(Cart)= 0.00119713 RMS(Int)= 0.00040929 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00040929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65896 -0.00145 0.00000 0.00333 0.00326 2.66222 R2 2.82261 -0.00578 0.00000 -0.00391 -0.00389 2.81872 R3 2.30607 0.00065 0.00000 -0.00090 -0.00090 2.30518 R4 2.64703 -0.00129 0.00000 0.00424 0.00417 2.65120 R5 2.83990 -0.00594 0.00000 -0.00507 -0.00504 2.83486 R6 2.30563 0.00074 0.00000 -0.00077 -0.00077 2.30486 R7 2.75489 -0.00982 0.00000 -0.04831 -0.04829 2.70660 R8 2.09706 -0.00600 0.00000 -0.00751 -0.00751 2.08955 R9 4.22206 -0.02829 0.00000 -0.00244 -0.00245 4.21962 R10 2.09286 -0.00592 0.00000 -0.00716 -0.00716 2.08570 R11 4.59275 -0.02772 0.00000 -0.02197 -0.02200 4.57075 R12 2.72976 -0.02407 0.00000 -0.04943 -0.04926 2.68050 R13 2.59310 0.02096 0.00000 0.02416 0.02451 2.61760 R14 2.07272 0.00070 0.00000 0.00235 0.00235 2.07507 R15 2.86178 0.00494 0.00000 0.00036 0.00026 2.86204 R16 2.09419 -0.00448 0.00000 -0.00463 -0.00463 2.08957 R17 2.68939 0.09382 0.00000 0.05121 0.05093 2.74032 R18 2.07035 0.02214 0.00000 0.01578 0.01578 2.08613 R19 2.07419 0.02265 0.00000 0.01626 0.01626 2.09045 R20 2.84413 0.00497 0.00000 0.00234 0.00222 2.84635 R21 2.07087 0.02219 0.00000 0.01561 0.01561 2.08649 R22 2.07733 0.02263 0.00000 0.01595 0.01595 2.09327 R23 2.70806 -0.02247 0.00000 -0.04412 -0.04399 2.66407 R24 2.09004 -0.00427 0.00000 -0.00386 -0.00386 2.08618 R25 2.07178 0.00064 0.00000 0.00221 0.00221 2.07398 A1 1.91901 0.00039 0.00000 -0.00835 -0.00830 1.91071 A2 2.02089 -0.00073 0.00000 0.00255 0.00252 2.02342 A3 2.34324 0.00034 0.00000 0.00581 0.00579 2.34903 A4 1.89183 -0.00311 0.00000 -0.00341 -0.00351 1.88833 A5 1.91713 0.00049 0.00000 -0.00763 -0.00758 1.90955 A6 2.03084 -0.00075 0.00000 0.00172 0.00170 2.03254 A7 2.33504 0.00027 0.00000 0.00599 0.00595 2.34099 A8 1.84564 0.00104 0.00000 0.00912 0.00907 1.85471 A9 1.96279 0.00636 0.00000 0.02720 0.02570 1.98849 A10 1.89361 -0.01010 0.00000 -0.02887 -0.02874 1.86487 A11 1.99476 0.00483 0.00000 0.02500 0.02469 2.01945 A12 1.85786 0.00798 0.00000 0.00928 0.00897 1.86682 A13 1.90388 -0.01045 0.00000 -0.04373 -0.04330 1.86058 A14 1.84990 0.00115 0.00000 0.00984 0.00982 1.85973 A15 1.97197 0.00657 0.00000 0.02741 0.02586 1.99784 A16 1.90607 -0.01124 0.00000 -0.03226 -0.03214 1.87393 A17 2.00638 0.00417 0.00000 0.02205 0.02180 2.02818 A18 1.79635 0.00813 0.00000 0.01209 0.01182 1.80817 A19 1.92292 -0.00925 0.00000 -0.04183 -0.04152 1.88140 A20 2.03854 0.00870 0.00000 0.00928 0.00882 2.04736 A21 2.08862 -0.00387 0.00000 0.00777 0.00797 2.09659 A22 2.15586 -0.00487 0.00000 -0.01720 -0.01700 2.13886 A23 2.22778 -0.02665 0.00000 -0.05995 -0.06072 2.16705 A24 1.45904 0.01248 0.00000 0.01306 0.01426 1.47330 A25 1.80238 0.00354 0.00000 -0.00710 -0.00757 1.79481 A26 1.90712 0.00568 0.00000 0.02670 0.02690 1.93402 A27 2.01659 0.00956 0.00000 0.02082 0.01927 2.03586 A28 1.98130 -0.00485 0.00000 0.00779 0.00717 1.98848 A29 1.97806 -0.00985 0.00000 -0.00128 -0.00174 1.97632 A30 1.91476 0.00312 0.00000 0.00558 0.00570 1.92046 A31 1.88148 -0.00091 0.00000 -0.00632 -0.00616 1.87531 A32 1.90304 0.00356 0.00000 0.00255 0.00269 1.90574 A33 1.90656 0.00871 0.00000 0.00467 0.00477 1.91132 A34 1.87728 -0.00445 0.00000 -0.00555 -0.00561 1.87166 A35 1.99563 -0.01052 0.00000 -0.00495 -0.00542 1.99021 A36 1.90807 0.00413 0.00000 0.00417 0.00430 1.91236 A37 1.90207 0.00849 0.00000 0.00422 0.00435 1.90642 A38 1.91004 0.00304 0.00000 0.00544 0.00562 1.91566 A39 1.86719 -0.00052 0.00000 -0.00353 -0.00340 1.86379 A40 1.87700 -0.00449 0.00000 -0.00571 -0.00578 1.87123 A41 1.38838 0.01271 0.00000 0.01605 0.01724 1.40561 A42 2.16368 -0.02609 0.00000 -0.05503 -0.05590 2.10778 A43 1.82286 0.00330 0.00000 -0.00647 -0.00693 1.81593 A44 1.93220 0.00519 0.00000 0.02450 0.02472 1.95693 A45 2.00062 -0.00527 0.00000 0.00434 0.00384 2.00447 A46 2.05671 0.00922 0.00000 0.01547 0.01411 2.07082 A47 2.01858 0.00945 0.00000 0.01254 0.01206 2.03063 A48 2.16053 -0.00518 0.00000 -0.01768 -0.01745 2.14308 A49 2.10362 -0.00435 0.00000 0.00490 0.00513 2.10875 D1 -0.04404 -0.00066 0.00000 -0.00841 -0.00868 -0.05271 D2 3.10580 -0.00100 0.00000 -0.00989 -0.01029 3.09551 D3 0.02177 0.00057 0.00000 0.00596 0.00615 0.02792 D4 -2.19046 -0.01005 0.00000 -0.04804 -0.04876 -2.23922 D5 1.94611 0.00554 0.00000 0.01049 0.01019 1.95630 D6 -3.13019 0.00099 0.00000 0.00777 0.00814 -3.12205 D7 0.94077 -0.00963 0.00000 -0.04622 -0.04677 0.89399 D8 -1.20585 0.00596 0.00000 0.01230 0.01218 -1.19367 D9 0.04883 0.00056 0.00000 0.00760 0.00788 0.05671 D10 -3.11026 0.00124 0.00000 0.01150 0.01187 -3.09839 D11 -0.03468 -0.00031 0.00000 -0.00406 -0.00426 -0.03893 D12 2.15370 0.01056 0.00000 0.05120 0.05181 2.20551 D13 -2.02193 -0.00538 0.00000 -0.00602 -0.00575 -2.02769 D14 3.12863 -0.00114 0.00000 -0.00880 -0.00912 3.11951 D15 -0.96618 0.00972 0.00000 0.04646 0.04695 -0.91923 D16 1.14138 -0.00621 0.00000 -0.01076 -0.01062 1.13076 D17 0.00747 -0.00015 0.00000 -0.00107 -0.00108 0.00639 D18 2.19876 0.01213 0.00000 0.05726 0.05728 2.25603 D19 -1.99339 0.00845 0.00000 0.02583 0.02583 -1.96756 D20 -2.16103 -0.01215 0.00000 -0.05867 -0.05875 -2.21978 D21 0.03026 0.00013 0.00000 -0.00034 -0.00039 0.02987 D22 2.12129 -0.00355 0.00000 -0.03176 -0.03184 2.08946 D23 2.01935 -0.00755 0.00000 -0.02549 -0.02554 1.99380 D24 -2.07255 0.00473 0.00000 0.03284 0.03281 -2.03973 D25 0.01849 0.00106 0.00000 0.00141 0.00137 0.01986 D26 1.22123 -0.00467 0.00000 -0.03356 -0.03331 1.18792 D27 3.13133 0.00819 0.00000 0.00138 0.00107 3.13240 D28 -1.18462 0.00572 0.00000 0.01228 0.01151 -1.17311 D29 -0.75797 -0.00508 0.00000 -0.03517 -0.03463 -0.79261 D30 1.15213 0.00778 0.00000 -0.00023 -0.00026 1.15188 D31 3.11936 0.00531 0.00000 0.01066 0.01018 3.12954 D32 -2.91835 -0.00969 0.00000 -0.04546 -0.04446 -2.96281 D33 -1.00824 0.00317 0.00000 -0.01052 -0.01008 -1.01832 D34 0.95899 0.00070 0.00000 0.00037 0.00036 0.95935 D35 3.12031 -0.00922 0.00000 -0.00530 -0.00486 3.11544 D36 -1.27766 0.00463 0.00000 0.03328 0.03306 -1.24460 D37 1.14881 -0.00602 0.00000 -0.01362 -0.01287 1.13594 D38 -1.20307 -0.00848 0.00000 -0.00110 -0.00102 -1.20410 D39 0.68214 0.00536 0.00000 0.03747 0.03690 0.71904 D40 3.10862 -0.00528 0.00000 -0.00943 -0.00903 3.09958 D41 0.94473 -0.00352 0.00000 0.01062 0.01015 0.95487 D42 2.82994 0.01033 0.00000 0.04919 0.04807 2.87801 D43 -1.02677 -0.00032 0.00000 0.00230 0.00214 -1.02463 D44 0.83264 0.00827 0.00000 0.04283 0.04249 0.87512 D45 -0.85889 -0.00122 0.00000 0.03019 0.03074 -0.82815 D46 -3.11850 -0.00770 0.00000 -0.02250 -0.02309 -3.14159 D47 -2.29018 0.01077 0.00000 0.05236 0.05213 -2.23805 D48 2.30148 0.00128 0.00000 0.03972 0.04039 2.34187 D49 0.04187 -0.00520 0.00000 -0.01297 -0.01344 0.02843 D50 0.00258 -0.00027 0.00000 0.00026 0.00022 0.00280 D51 -3.10629 0.00247 0.00000 0.00843 0.00837 -3.09792 D52 3.12461 -0.00285 0.00000 -0.00936 -0.00938 3.11523 D53 0.01573 -0.00011 0.00000 -0.00119 -0.00122 0.01451 D54 -1.37700 0.01482 0.00000 0.01990 0.02002 -1.35698 D55 0.75457 0.01486 0.00000 0.02640 0.02649 0.78107 D56 2.79393 0.01073 0.00000 0.01924 0.01939 2.81332 D57 0.85213 -0.00846 0.00000 -0.03600 -0.03614 0.81599 D58 2.98371 -0.00842 0.00000 -0.02950 -0.02967 2.95403 D59 -1.26012 -0.01255 0.00000 -0.03666 -0.03677 -1.29690 D60 3.13092 0.00557 0.00000 0.02234 0.02232 -3.12995 D61 -1.02069 0.00562 0.00000 0.02884 0.02879 -0.99190 D62 1.01867 0.00148 0.00000 0.02168 0.02169 1.04035 D63 -0.03922 0.00006 0.00000 0.00173 0.00170 -0.03752 D64 2.10878 -0.00029 0.00000 0.00852 0.00847 2.11725 D65 -2.12739 0.00151 0.00000 0.00644 0.00647 -2.12092 D66 -2.17731 0.00019 0.00000 -0.00643 -0.00642 -2.18373 D67 -0.02930 -0.00016 0.00000 0.00036 0.00035 -0.02895 D68 2.01771 0.00164 0.00000 -0.00172 -0.00165 2.01606 D69 2.05884 -0.00143 0.00000 -0.00387 -0.00393 2.05491 D70 -2.07634 -0.00178 0.00000 0.00293 0.00284 -2.07350 D71 -0.02933 0.00002 0.00000 0.00085 0.00084 -0.02849 D72 1.33155 -0.01452 0.00000 -0.01613 -0.01629 1.31526 D73 -0.80694 0.00905 0.00000 0.03686 0.03696 -0.76999 D74 3.09801 -0.00489 0.00000 -0.01678 -0.01678 3.08123 D75 -0.81539 -0.01475 0.00000 -0.02223 -0.02234 -0.83773 D76 -2.95388 0.00883 0.00000 0.03076 0.03090 -2.92298 D77 0.95107 -0.00512 0.00000 -0.02288 -0.02283 0.92824 D78 -2.84402 -0.01074 0.00000 -0.01639 -0.01656 -2.86058 D79 1.30068 0.01284 0.00000 0.03660 0.03669 1.33736 D80 -1.07755 -0.00111 0.00000 -0.01704 -0.01705 -1.09461 D81 -0.74769 -0.00847 0.00000 -0.04608 -0.04576 -0.79345 D82 2.36234 -0.01115 0.00000 -0.05443 -0.05420 2.30813 D83 0.84394 0.00095 0.00000 -0.03061 -0.03113 0.81281 D84 -2.32922 -0.00172 0.00000 -0.03896 -0.03958 -2.36880 D85 -3.08820 0.00832 0.00000 0.01978 0.02018 -3.06801 D86 0.02183 0.00565 0.00000 0.01144 0.01174 0.03357 Item Value Threshold Converged? Maximum Force 0.093824 0.000450 NO RMS Force 0.011674 0.000300 NO Maximum Displacement 0.200638 0.001800 NO RMS Displacement 0.043751 0.001200 NO Predicted change in Energy=-2.697023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561358 1.120025 -1.400929 2 8 0 -1.826055 -0.020561 -2.184308 3 6 0 -1.472008 -1.155428 -1.439322 4 6 0 -1.023929 -0.733782 -0.071161 5 6 0 -1.076779 0.697424 -0.055018 6 1 0 -1.558043 -1.242768 0.752440 7 1 0 -1.618379 1.155653 0.790475 8 8 0 -1.597450 -2.232656 -1.997408 9 8 0 -1.773098 2.195597 -1.936034 10 6 0 2.177141 -0.705072 -0.625699 11 6 0 1.126074 -1.308330 0.111433 12 6 0 1.018712 -0.697928 1.493342 13 6 0 1.056875 0.751648 1.482986 14 6 0 1.245986 1.350493 0.113926 15 6 0 2.239704 0.678690 -0.626783 16 1 0 2.884680 -1.328875 -1.187869 17 1 0 1.086449 -2.413351 0.104867 18 1 0 0.088019 -1.032935 1.983491 19 1 0 0.133752 1.149195 1.940025 20 1 0 1.217132 2.453617 0.082098 21 1 0 2.990200 1.239271 -1.198640 22 1 0 1.863203 -1.085470 2.093644 23 1 0 1.905907 1.098705 2.104053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408788 0.000000 3 C 2.277530 1.402953 0.000000 4 C 2.343867 2.370122 1.500141 0.000000 5 C 1.491605 2.368711 2.346394 1.432272 0.000000 6 H 3.196843 3.192195 2.195188 1.105742 2.155911 7 H 2.192435 3.205611 3.214734 2.160035 1.103705 8 O 3.405519 2.231716 1.219679 2.507185 3.553779 9 O 1.219846 2.230650 3.400991 3.552501 2.503517 10 C 4.231824 4.350103 3.765779 3.248875 3.588965 11 C 3.925103 3.955229 3.029562 2.232926 2.983842 12 C 4.282350 4.698579 3.874728 2.573197 2.955590 13 C 3.912520 4.728281 4.309533 2.991926 2.630756 14 C 3.198293 4.074200 4.009951 3.087227 2.418735 15 C 3.904120 4.409675 4.219125 3.599319 3.365461 16 H 5.080330 4.989549 4.367384 4.108332 4.591557 17 H 4.665088 4.410039 3.242313 2.702894 3.792366 18 H 4.337048 4.696715 3.763554 2.355317 2.916576 19 H 3.746494 4.713735 4.394284 2.988427 2.376905 20 H 3.420211 4.529806 4.750937 3.899405 2.892238 21 H 4.557611 5.074942 5.069893 4.612742 4.259318 22 H 5.366923 5.748524 4.859051 3.625686 4.054498 23 H 4.930241 5.793992 5.389521 4.083320 3.703921 6 7 8 9 10 6 H 0.000000 7 H 2.399481 0.000000 8 O 2.922857 4.387866 0.000000 9 O 4.369953 2.922203 4.432160 0.000000 10 C 4.017461 4.458007 4.296818 5.072992 0.000000 11 C 2.760376 3.750245 3.566395 4.987466 1.418459 12 C 2.735956 3.299097 4.624395 5.284629 2.415025 13 C 3.368856 2.792808 5.297609 4.667272 2.797067 14 C 3.872375 2.949622 5.038037 3.745852 2.374751 15 C 4.474053 4.137744 5.007824 4.485279 1.385175 16 H 4.848711 5.510378 4.643454 5.888679 1.098078 17 H 2.963605 4.530336 3.414019 5.795229 2.154427 18 H 2.066165 3.020762 4.486390 5.408313 3.358542 19 H 3.161331 2.095584 5.471503 4.444644 3.767849 20 H 4.670570 3.197911 5.848707 3.616754 3.376375 21 H 5.536584 5.020217 5.808515 4.913992 2.183986 22 H 3.678111 4.340772 5.479860 6.342427 2.763709 23 H 4.394122 3.761559 6.339831 5.573199 3.283097 11 12 13 14 15 11 C 0.000000 12 C 1.514527 0.000000 13 C 2.475774 1.450115 0.000000 14 C 2.661526 2.480014 1.506222 0.000000 15 C 2.394448 2.807281 2.419821 1.409768 0.000000 16 H 2.186619 3.326984 3.847456 3.399853 2.182001 17 H 1.105750 2.207969 3.452145 3.767234 3.380240 18 H 2.158241 1.103932 2.091393 3.242975 3.791166 19 H 3.219919 2.096316 1.104121 2.147609 3.353343 20 H 3.763163 3.458788 2.210174 1.103961 2.167610 21 H 3.417826 3.858274 3.341653 2.185746 1.097505 22 H 2.126544 1.106217 2.097158 3.199086 3.264159 23 H 3.220636 2.094749 1.107713 2.111752 2.783037 16 17 18 19 20 16 H 0.000000 17 H 2.465945 0.000000 18 H 4.238681 2.536067 0.000000 19 H 4.846870 4.119122 2.183042 0.000000 20 H 4.324440 4.868775 4.128709 2.515377 0.000000 21 H 2.570336 4.320307 4.869450 4.244836 2.501739 22 H 3.445430 2.514329 1.779374 2.829898 4.121754 23 H 4.205697 4.123444 2.804130 1.780447 2.529525 21 22 23 21 H 0.000000 22 H 4.184934 0.000000 23 H 3.478970 2.184617 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 -1.692998 -1.143728 -0.055003 2 8 0 -2.368854 0.008100 0.393545 3 6 0 -1.662787 1.133601 -0.057002 4 6 0 -0.508630 0.690760 -0.906848 5 6 0 -0.529465 -0.741328 -0.897114 6 1 0 -0.480167 1.163232 -1.906160 7 1 0 -0.485648 -1.236128 -1.882718 8 8 0 -2.094953 2.220465 0.288793 9 8 0 -2.162827 -2.211153 0.302612 10 6 0 1.799581 0.768399 1.378174 11 6 0 1.353741 1.322333 0.150815 12 6 0 2.061995 0.674501 -1.020715 13 6 0 2.100808 -0.772650 -0.936564 14 6 0 1.478163 -1.331142 0.316075 15 6 0 1.863100 -0.612515 1.466223 16 1 0 2.052415 1.426312 2.220197 17 1 0 1.307241 2.425565 0.092500 18 1 0 1.576053 0.970070 -1.966847 19 1 0 1.608925 -1.208046 -1.824012 20 1 0 1.446518 -2.433489 0.366658 21 1 0 2.156604 -1.136636 2.384738 22 1 0 3.094428 1.071019 -1.044609 23 1 0 3.155658 -1.110584 -0.947595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174247 0.7184414 0.5821122 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2233816376 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) = 0.290713044141E-01 A.U. after 15 cycles Convg = 0.5795D-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 0.014746401 0.003676340 0.000799244 2 8 0.001717560 0.000211444 -0.001408444 3 6 0.013542198 -0.002253262 0.001522176 4 6 -0.010541659 0.021694124 -0.015972756 5 6 -0.009572945 -0.023541680 -0.013520637 6 1 0.020953411 -0.010587421 0.001957389 7 1 0.020672005 0.011562745 0.002077970 8 8 -0.001282387 -0.000334143 -0.000229191 9 8 -0.001526779 0.000170809 -0.000070138 10 6 -0.022667238 -0.013350696 -0.005159202 11 6 0.019270671 -0.005737692 0.025572634 12 6 -0.008590687 -0.051363156 -0.012518957 13 6 -0.007345611 0.053088934 -0.012201817 14 6 0.018819686 0.003726384 0.023071410 15 6 -0.022459324 0.012831513 -0.004699523 16 1 -0.003006867 0.000750772 -0.005727843 17 1 -0.011557006 0.003157572 -0.005879905 18 1 -0.009022808 -0.009446300 0.009747055 19 1 -0.009015363 0.009750290 0.009067991 20 1 -0.011137409 -0.003156380 -0.006142710 21 1 -0.003131386 -0.000462454 -0.005618520 22 1 0.010564003 -0.008735189 0.007444107 23 1 0.010571534 0.008347446 0.007889667 ------------------------------------------------------------------- Cartesian Forces: Max 0.053088934 RMS 0.014203935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066269863 RMS 0.008584520 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 --- -0.08490 0.00162 0.00258 0.00542 0.00641 Eigenvalues --- 0.01046 0.01202 0.01305 0.01979 0.02184 Eigenvalues --- 0.02271 0.02351 0.02380 0.02492 0.02933 Eigenvalues --- 0.02960 0.03203 0.03724 0.03967 0.03976 Eigenvalues --- 0.04144 0.04269 0.04290 0.04394 0.04814 Eigenvalues --- 0.05338 0.07662 0.08328 0.08786 0.09797 Eigenvalues --- 0.09962 0.10163 0.11123 0.12178 0.14214 Eigenvalues --- 0.15666 0.16567 0.17760 0.18947 0.22747 Eigenvalues --- 0.28525 0.28642 0.29563 0.32146 0.32310 Eigenvalues --- 0.32979 0.33094 0.34778 0.35327 0.37317 Eigenvalues --- 0.37814 0.38019 0.40305 0.40648 0.41205 Eigenvalues --- 0.42257 0.44981 0.48053 0.56740 0.64874 Eigenvalues --- 0.83194 1.18844 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 A24 D84 1 0.63780 0.57457 -0.13188 -0.12057 -0.12049 D48 R7 D18 D73 D83 1 0.11432 -0.10796 0.09394 0.09063 -0.08858 RFO step: Lambda0=1.792692026D-03 Lambda=-6.06301800D-02. 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)= 0.04285439 RMS(Int)= 0.00090067 Iteration 2 RMS(Cart)= 0.00128809 RMS(Int)= 0.00041875 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00041875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 -0.00010 0.00000 0.00237 0.00227 2.66449 R2 2.81872 -0.00347 0.00000 -0.00322 -0.00318 2.81554 R3 2.30518 0.00045 0.00000 -0.00059 -0.00059 2.30458 R4 2.65120 0.00005 0.00000 0.00363 0.00353 2.65473 R5 2.83486 -0.00361 0.00000 -0.00453 -0.00449 2.83037 R6 2.30486 0.00053 0.00000 -0.00046 -0.00046 2.30440 R7 2.70660 -0.00414 0.00000 -0.01938 -0.01923 2.68737 R8 2.08955 -0.00379 0.00000 -0.00602 -0.00602 2.08353 R9 4.21962 -0.02086 0.00000 0.00156 0.00157 4.22119 R10 2.08570 -0.00375 0.00000 -0.00585 -0.00585 2.07985 R11 4.57075 -0.02201 0.00000 -0.03011 -0.03011 4.54063 R12 2.68050 -0.01262 0.00000 -0.02285 -0.02269 2.65781 R13 2.61760 0.01422 0.00000 0.01677 0.01705 2.63466 R14 2.07507 0.00057 0.00000 0.00135 0.00135 2.07642 R15 2.86204 0.00321 0.00000 -0.00566 -0.00578 2.85626 R16 2.08957 -0.00271 0.00000 -0.00324 -0.00324 2.08633 R17 2.74032 0.06627 0.00000 0.04307 0.04276 2.78308 R18 2.08613 0.01480 0.00000 0.01125 0.01125 2.09738 R19 2.09045 0.01516 0.00000 0.01194 0.01194 2.10239 R20 2.84635 0.00337 0.00000 -0.00316 -0.00328 2.84307 R21 2.08649 0.01480 0.00000 0.01101 0.01101 2.09750 R22 2.09327 0.01514 0.00000 0.01158 0.01158 2.10485 R23 2.66407 -0.01177 0.00000 -0.01915 -0.01905 2.64502 R24 2.08618 -0.00269 0.00000 -0.00295 -0.00295 2.08324 R25 2.07398 0.00055 0.00000 0.00150 0.00150 2.07549 A1 1.91071 -0.00021 0.00000 -0.00542 -0.00532 1.90540 A2 2.02342 -0.00036 0.00000 0.00128 0.00123 2.02465 A3 2.34903 0.00058 0.00000 0.00415 0.00410 2.35312 A4 1.88833 -0.00125 0.00000 -0.00007 -0.00016 1.88816 A5 1.90955 -0.00014 0.00000 -0.00472 -0.00462 1.90493 A6 2.03254 -0.00042 0.00000 0.00017 0.00011 2.03265 A7 2.34099 0.00056 0.00000 0.00463 0.00457 2.34556 A8 1.85471 0.00072 0.00000 0.00449 0.00441 1.85912 A9 1.98849 0.00527 0.00000 0.02660 0.02526 2.01375 A10 1.86487 -0.00761 0.00000 -0.02280 -0.02267 1.84220 A11 2.01945 0.00466 0.00000 0.02634 0.02593 2.04538 A12 1.86682 0.00553 0.00000 0.00493 0.00457 1.87140 A13 1.86058 -0.00950 0.00000 -0.04465 -0.04412 1.81647 A14 1.85973 0.00081 0.00000 0.00523 0.00515 1.86487 A15 1.99784 0.00550 0.00000 0.02769 0.02618 2.02402 A16 1.87393 -0.00872 0.00000 -0.02814 -0.02797 1.84595 A17 2.02818 0.00410 0.00000 0.02391 0.02362 2.05180 A18 1.80817 0.00601 0.00000 0.01080 0.01049 1.81867 A19 1.88140 -0.00879 0.00000 -0.04558 -0.04520 1.83620 A20 2.04736 0.00590 0.00000 0.00619 0.00561 2.05297 A21 2.09659 -0.00199 0.00000 0.00625 0.00652 2.10311 A22 2.13886 -0.00396 0.00000 -0.01269 -0.01243 2.12643 A23 2.16705 -0.02149 0.00000 -0.06216 -0.06296 2.10409 A24 1.47330 0.00962 0.00000 0.01499 0.01617 1.48946 A25 1.79481 0.00162 0.00000 -0.00893 -0.00943 1.78538 A26 1.93402 0.00548 0.00000 0.02721 0.02737 1.96139 A27 2.03586 0.00683 0.00000 0.01706 0.01526 2.05112 A28 1.98848 -0.00276 0.00000 0.00961 0.00900 1.99748 A29 1.97632 -0.00650 0.00000 0.00194 0.00145 1.97777 A30 1.92046 0.00224 0.00000 0.00435 0.00446 1.92492 A31 1.87531 -0.00083 0.00000 -0.00610 -0.00593 1.86939 A32 1.90574 0.00255 0.00000 0.00146 0.00161 1.90734 A33 1.91132 0.00580 0.00000 0.00168 0.00180 1.91313 A34 1.87166 -0.00314 0.00000 -0.00376 -0.00383 1.86784 A35 1.99021 -0.00704 0.00000 -0.00213 -0.00260 1.98761 A36 1.91236 0.00294 0.00000 0.00261 0.00273 1.91509 A37 1.90642 0.00558 0.00000 0.00113 0.00128 1.90770 A38 1.91566 0.00220 0.00000 0.00463 0.00480 1.92046 A39 1.86379 -0.00039 0.00000 -0.00209 -0.00199 1.86180 A40 1.87123 -0.00319 0.00000 -0.00450 -0.00457 1.86666 A41 1.40561 0.00990 0.00000 0.01917 0.02035 1.42597 A42 2.10778 -0.02067 0.00000 -0.05450 -0.05547 2.05231 A43 1.81593 0.00135 0.00000 -0.01091 -0.01142 1.80451 A44 1.95693 0.00501 0.00000 0.02425 0.02444 1.98137 A45 2.00447 -0.00315 0.00000 0.00678 0.00633 2.01080 A46 2.07082 0.00629 0.00000 0.01145 0.00989 2.08072 A47 2.03063 0.00680 0.00000 0.01105 0.01041 2.04104 A48 2.14308 -0.00431 0.00000 -0.01414 -0.01383 2.12924 A49 2.10875 -0.00257 0.00000 0.00278 0.00308 2.11182 D1 -0.05271 -0.00097 0.00000 -0.00822 -0.00846 -0.06117 D2 3.09551 -0.00134 0.00000 -0.01003 -0.01038 3.08514 D3 0.02792 0.00074 0.00000 0.00587 0.00603 0.03395 D4 -2.23922 -0.00966 0.00000 -0.05185 -0.05252 -2.29174 D5 1.95630 0.00414 0.00000 0.00823 0.00801 1.96431 D6 -3.12205 0.00121 0.00000 0.00812 0.00843 -3.11362 D7 0.89399 -0.00919 0.00000 -0.04960 -0.05012 0.84387 D8 -1.19367 0.00460 0.00000 0.01048 0.01041 -1.18326 D9 0.05671 0.00086 0.00000 0.00743 0.00767 0.06438 D10 -3.09839 0.00162 0.00000 0.01209 0.01240 -3.08599 D11 -0.03893 -0.00045 0.00000 -0.00379 -0.00394 -0.04287 D12 2.20551 0.01009 0.00000 0.05377 0.05427 2.25979 D13 -2.02769 -0.00363 0.00000 -0.00113 -0.00090 -2.02859 D14 3.11951 -0.00138 0.00000 -0.00953 -0.00979 3.10972 D15 -0.91923 0.00915 0.00000 0.04803 0.04842 -0.87080 D16 1.13076 -0.00457 0.00000 -0.00687 -0.00675 1.12401 D17 0.00639 -0.00017 0.00000 -0.00120 -0.00121 0.00518 D18 2.25603 0.01121 0.00000 0.05964 0.05971 2.31575 D19 -1.96756 0.00666 0.00000 0.02350 0.02349 -1.94407 D20 -2.21978 -0.01124 0.00000 -0.05983 -0.05999 -2.27978 D21 0.02987 0.00014 0.00000 0.00101 0.00093 0.03079 D22 2.08946 -0.00441 0.00000 -0.03513 -0.03529 2.05416 D23 1.99380 -0.00600 0.00000 -0.02287 -0.02295 1.97086 D24 -2.03973 0.00538 0.00000 0.03797 0.03798 -2.00176 D25 0.01986 0.00083 0.00000 0.00183 0.00175 0.02161 D26 1.18792 -0.00546 0.00000 -0.04132 -0.04091 1.14701 D27 3.13240 0.00440 0.00000 -0.00780 -0.00801 3.12440 D28 -1.17311 0.00354 0.00000 0.00522 0.00451 -1.16860 D29 -0.79261 -0.00532 0.00000 -0.03815 -0.03755 -0.83015 D30 1.15188 0.00455 0.00000 -0.00464 -0.00464 1.14724 D31 3.12954 0.00368 0.00000 0.00838 0.00788 3.13743 D32 -2.96281 -0.00857 0.00000 -0.04673 -0.04582 -3.00862 D33 -1.01832 0.00130 0.00000 -0.01322 -0.01291 -1.03123 D34 0.95935 0.00043 0.00000 -0.00020 -0.00039 0.95896 D35 3.11544 -0.00522 0.00000 0.00363 0.00400 3.11945 D36 -1.24460 0.00544 0.00000 0.04061 0.04026 -1.20434 D37 1.13594 -0.00385 0.00000 -0.00802 -0.00728 1.12866 D38 -1.20410 -0.00508 0.00000 0.00320 0.00325 -1.20084 D39 0.71904 0.00557 0.00000 0.04018 0.03951 0.75855 D40 3.09958 -0.00372 0.00000 -0.00845 -0.00803 3.09155 D41 0.95487 -0.00145 0.00000 0.01396 0.01354 0.96841 D42 2.87801 0.00920 0.00000 0.05094 0.04979 2.92780 D43 -1.02463 -0.00009 0.00000 0.00231 0.00225 -1.02238 D44 0.87512 0.00800 0.00000 0.04601 0.04554 0.92067 D45 -0.82815 0.00167 0.00000 0.03600 0.03650 -0.79165 D46 -3.14159 -0.00655 0.00000 -0.02296 -0.02351 3.11809 D47 -2.23805 0.00997 0.00000 0.05603 0.05570 -2.18235 D48 2.34187 0.00364 0.00000 0.04602 0.04665 2.38852 D49 0.02843 -0.00458 0.00000 -0.01294 -0.01335 0.01507 D50 0.00280 -0.00020 0.00000 -0.00022 -0.00028 0.00252 D51 -3.09792 0.00183 0.00000 0.00832 0.00830 -3.08962 D52 3.11523 -0.00219 0.00000 -0.01016 -0.01024 3.10499 D53 0.01451 -0.00015 0.00000 -0.00162 -0.00166 0.01285 D54 -1.35698 0.01088 0.00000 0.01871 0.01884 -1.33814 D55 0.78107 0.01126 0.00000 0.02519 0.02530 0.80636 D56 2.81332 0.00824 0.00000 0.01960 0.01976 2.83308 D57 0.81599 -0.00775 0.00000 -0.03859 -0.03877 0.77722 D58 2.95403 -0.00737 0.00000 -0.03211 -0.03231 2.92172 D59 -1.29690 -0.01039 0.00000 -0.03770 -0.03784 -1.33474 D60 -3.12995 0.00491 0.00000 0.02207 0.02207 -3.10788 D61 -0.99190 0.00529 0.00000 0.02856 0.02853 -0.96337 D62 1.04035 0.00227 0.00000 0.02296 0.02299 1.06335 D63 -0.03752 0.00015 0.00000 0.00266 0.00261 -0.03492 D64 2.11725 0.00022 0.00000 0.00920 0.00913 2.12639 D65 -2.12092 0.00128 0.00000 0.00592 0.00592 -2.11500 D66 -2.18373 -0.00012 0.00000 -0.00537 -0.00537 -2.18910 D67 -0.02895 -0.00005 0.00000 0.00117 0.00116 -0.02780 D68 2.01606 0.00101 0.00000 -0.00212 -0.00205 2.01401 D69 2.05491 -0.00112 0.00000 -0.00265 -0.00271 2.05219 D70 -2.07350 -0.00105 0.00000 0.00389 0.00381 -2.06969 D71 -0.02849 0.00001 0.00000 0.00061 0.00060 -0.02789 D72 1.31526 -0.01034 0.00000 -0.01286 -0.01305 1.30220 D73 -0.76999 0.00810 0.00000 0.03793 0.03804 -0.73195 D74 3.08123 -0.00426 0.00000 -0.01702 -0.01705 3.06418 D75 -0.83773 -0.01080 0.00000 -0.01831 -0.01845 -0.85619 D76 -2.92298 0.00765 0.00000 0.03247 0.03263 -2.89034 D77 0.92824 -0.00472 0.00000 -0.02247 -0.02245 0.90579 D78 -2.86058 -0.00794 0.00000 -0.01422 -0.01442 -2.87500 D79 1.33736 0.01050 0.00000 0.03657 0.03667 1.37403 D80 -1.09461 -0.00186 0.00000 -0.01838 -0.01842 -1.11302 D81 -0.79345 -0.00833 0.00000 -0.05074 -0.05036 -0.84380 D82 2.30813 -0.01037 0.00000 -0.05953 -0.05927 2.24886 D83 0.81281 -0.00184 0.00000 -0.03549 -0.03593 0.77688 D84 -2.36880 -0.00388 0.00000 -0.04428 -0.04484 -2.41364 D85 -3.06801 0.00682 0.00000 0.02000 0.02034 -3.04767 D86 0.03357 0.00477 0.00000 0.01121 0.01143 0.04500 Item Value Threshold Converged? Maximum Force 0.066270 0.000450 NO RMS Force 0.008585 0.000300 NO Maximum Displacement 0.208060 0.001800 NO RMS Displacement 0.043523 0.001200 NO Predicted change in Energy=-2.089728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505539 1.122985 -1.414695 2 8 0 -1.753156 -0.017765 -2.205546 3 6 0 -1.424461 -1.155190 -1.449405 4 6 0 -1.025251 -0.729496 -0.070015 5 6 0 -1.073214 0.691719 -0.055663 6 1 0 -1.532477 -1.259076 0.753332 7 1 0 -1.586326 1.175407 0.789384 8 8 0 -1.525764 -2.231133 -2.014297 9 8 0 -1.686357 2.199751 -1.957965 10 6 0 2.110044 -0.710452 -0.645904 11 6 0 1.118230 -1.321119 0.142451 12 6 0 1.022196 -0.710129 1.521582 13 6 0 1.056416 0.762175 1.510602 14 6 0 1.227319 1.357254 0.139415 15 6 0 2.166416 0.682604 -0.649296 16 1 0 2.786264 -1.319389 -1.261753 17 1 0 1.060571 -2.423528 0.126079 18 1 0 0.096611 -1.051450 2.030144 19 1 0 0.136844 1.161852 1.986657 20 1 0 1.179306 2.457746 0.095823 21 1 0 2.880100 1.234631 -1.275542 22 1 0 1.880803 -1.099248 2.112442 23 1 0 1.918162 1.115013 2.121782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409989 0.000000 3 C 2.279882 1.404822 0.000000 4 C 2.338916 2.365776 1.497765 0.000000 5 C 1.489921 2.363828 2.340291 1.422096 0.000000 6 H 3.221069 3.216289 2.207830 1.102558 2.161249 7 H 2.206182 3.228172 3.235747 2.163799 1.100610 8 O 3.407351 2.233222 1.219434 2.507122 3.547409 9 O 1.219533 2.232293 3.403359 3.547098 2.503769 10 C 4.126132 4.223341 3.651866 3.187802 3.528115 11 C 3.909285 3.931498 3.004466 2.233757 2.982145 12 C 4.286196 4.698237 3.874400 2.593376 2.973823 13 C 3.905274 4.723532 4.311923 3.009447 2.644518 14 C 3.152563 4.033950 3.983549 3.077736 2.402799 15 C 3.776642 4.274982 4.112427 3.537842 3.293582 16 H 4.940461 4.815735 4.218101 4.036813 4.516057 17 H 4.640761 4.375070 3.204094 2.694226 3.780322 18 H 4.377439 4.736160 3.798906 2.402686 2.959344 19 H 3.777317 4.747437 4.428643 3.026146 2.419986 20 H 3.357327 4.474795 4.713877 3.878929 2.866295 21 H 4.389266 4.888810 4.926532 4.534628 4.172715 22 H 5.370878 5.746328 4.859491 3.653079 4.078536 23 H 4.922242 5.786841 5.392618 4.107294 3.724080 6 7 8 9 10 6 H 0.000000 7 H 2.435345 0.000000 8 O 2.933379 4.412347 0.000000 9 O 4.397533 2.933805 4.434151 0.000000 10 C 3.940407 4.390861 4.171818 4.960186 0.000000 11 C 2.720895 3.737082 3.531344 4.967291 1.406454 12 C 2.723583 3.300871 4.616059 5.283078 2.425162 13 C 3.370650 2.770379 5.296458 4.649773 2.815898 14 C 3.852085 2.893463 5.009438 3.687589 2.381457 15 C 4.406733 4.049163 4.897477 4.342604 1.394200 16 H 4.766102 5.436056 4.471150 5.733532 1.098794 17 H 2.910892 4.516455 3.362641 5.767458 2.152204 18 H 2.080213 3.054612 4.514561 5.445576 3.366219 19 H 3.188826 2.098323 5.503112 4.467811 3.785422 20 H 4.647672 3.126361 5.809957 3.535058 3.384363 21 H 5.459463 4.921014 5.654106 4.716958 2.184668 22 H 3.677391 4.352645 5.469538 6.338473 2.795029 23 H 4.406343 3.749715 6.337544 5.550996 3.321028 11 12 13 14 15 11 C 0.000000 12 C 1.511467 0.000000 13 C 2.493144 1.472742 0.000000 14 C 2.680595 2.495303 1.504487 0.000000 15 C 2.395926 2.821641 2.429731 1.399686 0.000000 16 H 2.180397 3.351132 3.874433 3.399705 2.183412 17 H 1.104038 2.210122 3.473561 3.784481 3.387057 18 H 2.163287 1.109884 2.116692 3.264233 3.804002 19 H 3.244897 2.122370 1.109948 2.153978 3.361114 20 H 3.779646 3.477486 2.211711 1.102401 2.163498 21 H 3.412733 3.880438 3.363277 2.179179 1.098300 22 H 2.124055 1.112535 2.122903 3.217806 3.299055 23 H 3.239194 2.119938 1.113841 2.113226 2.815578 16 17 18 19 20 16 H 0.000000 17 H 2.474514 0.000000 18 H 4.259414 2.537180 0.000000 19 H 4.871155 4.143666 2.214094 0.000000 20 H 4.323434 4.882813 4.150697 2.518198 0.000000 21 H 2.555780 4.319416 4.888920 4.262944 2.503868 22 H 3.500502 2.524309 1.786729 2.858284 4.148621 23 H 4.257725 4.152056 2.831961 1.787050 2.540345 21 22 23 21 H 0.000000 22 H 4.233676 0.000000 23 H 3.532909 2.214595 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 1.662700 1.146211 -0.083147 2 8 0 2.345421 -0.003956 0.363034 3 6 0 1.639060 -1.133548 -0.082612 4 6 0 0.488423 -0.689614 -0.932470 5 6 0 0.505456 0.732363 -0.925395 6 1 0 0.405090 -1.187617 -1.912614 7 1 0 0.404740 1.247647 -1.892701 8 8 0 2.068599 -2.218112 0.272685 9 8 0 2.123603 2.215693 0.278844 10 6 0 -1.674722 -0.767876 1.407779 11 6 0 -1.348639 -1.334516 0.162507 12 6 0 -2.104556 -0.691967 -0.977780 13 6 0 -2.138536 0.778301 -0.899491 14 6 0 -1.458087 1.339242 0.319450 15 6 0 -1.730266 0.622751 1.490637 16 1 0 -1.840865 -1.407887 2.285350 17 1 0 -1.282813 -2.435055 0.104358 18 1 0 -1.666038 -0.997165 -1.950610 19 1 0 -1.691966 1.212806 -1.818057 20 1 0 -1.403382 2.439456 0.362165 21 1 0 -1.930545 1.141777 2.437613 22 1 0 -3.142437 -1.091586 -0.948746 23 1 0 -3.197762 1.120544 -0.860137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2107606 0.7360119 0.5931256 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 458.2416846320 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) = 0.827093768908E-02 A.U. after 21 cycles Convg = 0.5903D-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 0.013084056 0.002141159 0.000077794 2 8 0.002048065 0.000166221 -0.001368823 3 6 0.011989365 -0.001076019 0.000630332 4 6 -0.012160074 0.018441186 -0.013030093 5 6 -0.010184674 -0.019864371 -0.010806473 6 1 0.019013158 -0.009792822 0.001911542 7 1 0.018892883 0.010815165 0.001937307 8 8 -0.001460582 -0.000362725 -0.000138394 9 8 -0.001611687 0.000271315 -0.000033876 10 6 -0.017285327 -0.007911834 -0.004140503 11 6 0.018569479 -0.003935819 0.023475957 12 6 -0.008046201 -0.033219528 -0.009533138 13 6 -0.007129029 0.034530778 -0.009405489 14 6 0.016664548 0.001716839 0.021095638 15 6 -0.017836453 0.007876521 -0.003838173 16 1 -0.003628109 0.000914531 -0.005396213 17 1 -0.010471367 0.002311423 -0.004633355 18 1 -0.005478263 -0.006573848 0.006758855 19 1 -0.005543195 0.006512602 0.006414683 20 1 -0.009830901 -0.002282301 -0.004769131 21 1 -0.003718190 -0.000605192 -0.005309667 22 1 0.007092231 -0.005487122 0.004937326 23 1 0.007030268 0.005413838 0.005163895 ------------------------------------------------------------------- Cartesian Forces: Max 0.034530778 RMS 0.010990772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044249844 RMS 0.006483879 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 --- -0.08235 0.00167 0.00424 0.00543 0.00643 Eigenvalues --- 0.01048 0.01293 0.01302 0.01992 0.02175 Eigenvalues --- 0.02267 0.02355 0.02379 0.02580 0.02914 Eigenvalues --- 0.02953 0.03162 0.03708 0.03959 0.03967 Eigenvalues --- 0.04133 0.04243 0.04304 0.04380 0.04795 Eigenvalues --- 0.05315 0.07651 0.08175 0.08785 0.09802 Eigenvalues --- 0.09962 0.10156 0.11127 0.12146 0.14199 Eigenvalues --- 0.15549 0.16520 0.17713 0.18863 0.22648 Eigenvalues --- 0.28489 0.28608 0.29561 0.32110 0.32271 Eigenvalues --- 0.32978 0.33092 0.34721 0.35316 0.37306 Eigenvalues --- 0.37798 0.38018 0.40305 0.40645 0.41199 Eigenvalues --- 0.42258 0.44977 0.48045 0.56720 0.64732 Eigenvalues --- 0.83187 1.18844 1.196081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 A24 D84 1 0.65304 0.57118 -0.13765 -0.12305 -0.11230 R7 D48 D73 D18 D83 1 -0.11169 0.10454 0.08629 0.08454 -0.08386 RFO step: Lambda0=2.061587896D-03 Lambda=-4.85182508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04129947 RMS(Int)= 0.00088226 Iteration 2 RMS(Cart)= 0.00124312 RMS(Int)= 0.00041155 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00041155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66449 -0.00015 0.00000 0.00193 0.00180 2.66629 R2 2.81554 -0.00227 0.00000 -0.00168 -0.00163 2.81391 R3 2.30458 0.00049 0.00000 -0.00036 -0.00036 2.30423 R4 2.65473 -0.00006 0.00000 0.00289 0.00276 2.65749 R5 2.83037 -0.00238 0.00000 -0.00274 -0.00269 2.82767 R6 2.30440 0.00051 0.00000 -0.00031 -0.00031 2.30409 R7 2.68737 -0.00497 0.00000 -0.02601 -0.02586 2.66151 R8 2.08353 -0.00262 0.00000 -0.00459 -0.00459 2.07894 R9 4.22119 -0.01655 0.00000 0.01509 0.01509 4.23628 R10 2.07985 -0.00257 0.00000 -0.00445 -0.00445 2.07540 R11 4.54063 -0.01869 0.00000 -0.01405 -0.01406 4.52657 R12 2.65781 -0.00923 0.00000 -0.02114 -0.02097 2.63685 R13 2.63466 0.00764 0.00000 0.01370 0.01399 2.64864 R14 2.07642 0.00028 0.00000 0.00103 0.00103 2.07745 R15 2.85626 0.00175 0.00000 -0.00771 -0.00782 2.84844 R16 2.08633 -0.00169 0.00000 -0.00197 -0.00197 2.08436 R17 2.78308 0.04425 0.00000 0.03605 0.03577 2.81885 R18 2.09738 0.00969 0.00000 0.00783 0.00783 2.10520 R19 2.10239 0.01001 0.00000 0.00873 0.00873 2.11112 R20 2.84307 0.00199 0.00000 -0.00508 -0.00519 2.83788 R21 2.09750 0.00969 0.00000 0.00769 0.00769 2.10518 R22 2.10485 0.00999 0.00000 0.00843 0.00843 2.11328 R23 2.64502 -0.00902 0.00000 -0.01970 -0.01960 2.62542 R24 2.08324 -0.00166 0.00000 -0.00161 -0.00161 2.08163 R25 2.07549 0.00031 0.00000 0.00131 0.00131 2.07679 A1 1.90540 -0.00014 0.00000 -0.00459 -0.00447 1.90093 A2 2.02465 -0.00030 0.00000 0.00136 0.00130 2.02595 A3 2.35312 0.00044 0.00000 0.00324 0.00318 2.35630 A4 1.88816 -0.00133 0.00000 -0.00204 -0.00215 1.88601 A5 1.90493 -0.00010 0.00000 -0.00422 -0.00409 1.90084 A6 2.03265 -0.00036 0.00000 0.00050 0.00043 2.03308 A7 2.34556 0.00047 0.00000 0.00377 0.00369 2.34925 A8 1.85912 0.00074 0.00000 0.00504 0.00494 1.86406 A9 2.01375 0.00410 0.00000 0.02294 0.02151 2.03526 A10 1.84220 -0.00590 0.00000 -0.02205 -0.02192 1.82029 A11 2.04538 0.00410 0.00000 0.02687 0.02641 2.07179 A12 1.87140 0.00383 0.00000 0.00360 0.00324 1.87464 A13 1.81647 -0.00821 0.00000 -0.04469 -0.04414 1.77233 A14 1.86487 0.00077 0.00000 0.00532 0.00523 1.87010 A15 2.02402 0.00427 0.00000 0.02384 0.02220 2.04622 A16 1.84595 -0.00691 0.00000 -0.02738 -0.02722 1.81874 A17 2.05180 0.00366 0.00000 0.02530 0.02497 2.07677 A18 1.81867 0.00453 0.00000 0.01007 0.00974 1.82841 A19 1.83620 -0.00784 0.00000 -0.04670 -0.04629 1.78991 A20 2.05297 0.00419 0.00000 0.00571 0.00514 2.05811 A21 2.10311 -0.00121 0.00000 0.00514 0.00540 2.10851 A22 2.12643 -0.00304 0.00000 -0.01122 -0.01096 2.11547 A23 2.10409 -0.01787 0.00000 -0.06228 -0.06294 2.04115 A24 1.48946 0.00822 0.00000 0.01421 0.01532 1.50478 A25 1.78538 0.00048 0.00000 -0.01034 -0.01079 1.77459 A26 1.96139 0.00485 0.00000 0.02761 0.02759 1.98898 A27 2.05112 0.00484 0.00000 0.01472 0.01294 2.06406 A28 1.99748 -0.00175 0.00000 0.00795 0.00736 2.00484 A29 1.97777 -0.00466 0.00000 0.00139 0.00093 1.97871 A30 1.92492 0.00167 0.00000 0.00344 0.00355 1.92847 A31 1.86939 -0.00037 0.00000 -0.00383 -0.00367 1.86572 A32 1.90734 0.00187 0.00000 0.00168 0.00183 1.90918 A33 1.91313 0.00383 0.00000 -0.00050 -0.00040 1.91272 A34 1.86784 -0.00225 0.00000 -0.00255 -0.00261 1.86523 A35 1.98761 -0.00493 0.00000 -0.00119 -0.00165 1.98597 A36 1.91509 0.00200 0.00000 0.00192 0.00205 1.91714 A37 1.90770 0.00370 0.00000 -0.00067 -0.00053 1.90717 A38 1.92046 0.00165 0.00000 0.00383 0.00399 1.92445 A39 1.86180 -0.00008 0.00000 -0.00095 -0.00085 1.86095 A40 1.86666 -0.00227 0.00000 -0.00324 -0.00331 1.86335 A41 1.42597 0.00844 0.00000 0.01740 0.01853 1.44450 A42 2.05231 -0.01696 0.00000 -0.05522 -0.05603 1.99628 A43 1.80451 0.00023 0.00000 -0.01261 -0.01308 1.79143 A44 1.98137 0.00449 0.00000 0.02498 0.02498 2.00635 A45 2.01080 -0.00203 0.00000 0.00574 0.00530 2.01610 A46 2.08072 0.00422 0.00000 0.00987 0.00828 2.08900 A47 2.04104 0.00491 0.00000 0.00973 0.00909 2.05014 A48 2.12924 -0.00329 0.00000 -0.01257 -0.01227 2.11697 A49 2.11182 -0.00168 0.00000 0.00244 0.00273 2.11455 D1 -0.06117 -0.00093 0.00000 -0.00712 -0.00733 -0.06851 D2 3.08514 -0.00134 0.00000 -0.00961 -0.00993 3.07521 D3 0.03395 0.00070 0.00000 0.00504 0.00519 0.03914 D4 -2.29174 -0.00894 0.00000 -0.05667 -0.05725 -2.34899 D5 1.96431 0.00314 0.00000 0.00681 0.00657 1.97088 D6 -3.11362 0.00122 0.00000 0.00818 0.00847 -3.10514 D7 0.84387 -0.00843 0.00000 -0.05353 -0.05397 0.78990 D8 -1.18326 0.00366 0.00000 0.00995 0.00985 -1.17341 D9 0.06438 0.00084 0.00000 0.00653 0.00675 0.07114 D10 -3.08599 0.00158 0.00000 0.01129 0.01157 -3.07442 D11 -0.04287 -0.00047 0.00000 -0.00353 -0.00368 -0.04656 D12 2.25979 0.00924 0.00000 0.05703 0.05745 2.31724 D13 -2.02859 -0.00248 0.00000 0.00006 0.00031 -2.02828 D14 3.10972 -0.00139 0.00000 -0.00945 -0.00970 3.10002 D15 -0.87080 0.00832 0.00000 0.05111 0.05143 -0.81937 D16 1.12401 -0.00340 0.00000 -0.00586 -0.00571 1.11830 D17 0.00518 -0.00014 0.00000 -0.00088 -0.00088 0.00430 D18 2.31575 0.00999 0.00000 0.06099 0.06113 2.37688 D19 -1.94407 0.00534 0.00000 0.02331 0.02331 -1.92075 D20 -2.27978 -0.01002 0.00000 -0.06027 -0.06050 -2.34027 D21 0.03079 0.00011 0.00000 0.00160 0.00152 0.03231 D22 2.05416 -0.00453 0.00000 -0.03608 -0.03630 2.01786 D23 1.97086 -0.00480 0.00000 -0.02207 -0.02215 1.94871 D24 -2.00176 0.00533 0.00000 0.03979 0.03987 -1.96189 D25 0.02161 0.00068 0.00000 0.00211 0.00205 0.02366 D26 1.14701 -0.00528 0.00000 -0.03869 -0.03826 1.10874 D27 3.12440 0.00246 0.00000 -0.00798 -0.00815 3.11625 D28 -1.16860 0.00233 0.00000 0.00294 0.00228 -1.16632 D29 -0.83015 -0.00509 0.00000 -0.03589 -0.03528 -0.86543 D30 1.14724 0.00264 0.00000 -0.00518 -0.00516 1.14208 D31 3.13743 0.00252 0.00000 0.00574 0.00526 -3.14050 D32 -3.00862 -0.00734 0.00000 -0.04452 -0.04365 -3.05227 D33 -1.03123 0.00039 0.00000 -0.01381 -0.01353 -1.04477 D34 0.95896 0.00026 0.00000 -0.00289 -0.00311 0.95585 D35 3.11945 -0.00303 0.00000 0.00395 0.00429 3.12374 D36 -1.20434 0.00535 0.00000 0.03784 0.03748 -1.16687 D37 1.12866 -0.00258 0.00000 -0.00604 -0.00530 1.12335 D38 -1.20084 -0.00302 0.00000 0.00329 0.00332 -1.19752 D39 0.75855 0.00536 0.00000 0.03718 0.03651 0.79506 D40 3.09155 -0.00257 0.00000 -0.00670 -0.00627 3.08528 D41 0.96841 -0.00041 0.00000 0.01440 0.01399 0.98240 D42 2.92780 0.00797 0.00000 0.04830 0.04718 2.97498 D43 -1.02238 0.00005 0.00000 0.00442 0.00439 -1.01799 D44 0.92067 0.00746 0.00000 0.04400 0.04353 0.96419 D45 -0.79165 0.00281 0.00000 0.03910 0.03957 -0.75208 D46 3.11809 -0.00557 0.00000 -0.02273 -0.02322 3.09487 D47 -2.18235 0.00909 0.00000 0.05480 0.05446 -2.12789 D48 2.38852 0.00444 0.00000 0.04990 0.05051 2.43902 D49 0.01507 -0.00394 0.00000 -0.01193 -0.01229 0.00278 D50 0.00252 -0.00015 0.00000 -0.00015 -0.00018 0.00234 D51 -3.08962 0.00144 0.00000 0.00896 0.00896 -3.08066 D52 3.10499 -0.00175 0.00000 -0.01071 -0.01078 3.09421 D53 0.01285 -0.00017 0.00000 -0.00160 -0.00163 0.01122 D54 -1.33814 0.00838 0.00000 0.01661 0.01672 -1.32142 D55 0.80636 0.00873 0.00000 0.02239 0.02248 0.82884 D56 2.83308 0.00672 0.00000 0.01901 0.01917 2.85225 D57 0.77722 -0.00683 0.00000 -0.04104 -0.04122 0.73600 D58 2.92172 -0.00649 0.00000 -0.03526 -0.03546 2.88626 D59 -1.33474 -0.00850 0.00000 -0.03864 -0.03877 -1.37351 D60 -3.10788 0.00420 0.00000 0.02155 0.02153 -3.08635 D61 -0.96337 0.00454 0.00000 0.02733 0.02729 -0.93608 D62 1.06335 0.00253 0.00000 0.02395 0.02398 1.08732 D63 -0.03492 0.00018 0.00000 0.00234 0.00230 -0.03262 D64 2.12639 0.00032 0.00000 0.00799 0.00794 2.13432 D65 -2.11500 0.00088 0.00000 0.00479 0.00481 -2.11018 D66 -2.18910 -0.00010 0.00000 -0.00435 -0.00435 -2.19345 D67 -0.02780 0.00004 0.00000 0.00130 0.00129 -0.02651 D68 2.01401 0.00060 0.00000 -0.00190 -0.00184 2.01217 D69 2.05219 -0.00066 0.00000 -0.00196 -0.00203 2.05016 D70 -2.06969 -0.00053 0.00000 0.00369 0.00361 -2.06608 D71 -0.02789 0.00004 0.00000 0.00049 0.00048 -0.02740 D72 1.30220 -0.00784 0.00000 -0.01172 -0.01187 1.29034 D73 -0.73195 0.00694 0.00000 0.04002 0.04015 -0.69179 D74 3.06418 -0.00366 0.00000 -0.01815 -0.01816 3.04602 D75 -0.85619 -0.00815 0.00000 -0.01634 -0.01646 -0.87265 D76 -2.89034 0.00663 0.00000 0.03540 0.03556 -2.85478 D77 0.90579 -0.00397 0.00000 -0.02278 -0.02276 0.88303 D78 -2.87500 -0.00626 0.00000 -0.01394 -0.01412 -2.88912 D79 1.37403 0.00852 0.00000 0.03780 0.03790 1.41193 D80 -1.11302 -0.00209 0.00000 -0.02038 -0.02042 -1.13344 D81 -0.84380 -0.00785 0.00000 -0.04843 -0.04802 -0.89183 D82 2.24886 -0.00948 0.00000 -0.05789 -0.05761 2.19126 D83 0.77688 -0.00295 0.00000 -0.03911 -0.03953 0.73735 D84 -2.41364 -0.00457 0.00000 -0.04858 -0.04911 -2.46275 D85 -3.04767 0.00560 0.00000 0.02027 0.02058 -3.02709 D86 0.04500 0.00398 0.00000 0.01081 0.01100 0.05600 Item Value Threshold Converged? Maximum Force 0.044250 0.000450 NO RMS Force 0.006484 0.000300 NO Maximum Displacement 0.211570 0.001800 NO RMS Displacement 0.041891 0.001200 NO Predicted change in Energy=-1.658337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453138 1.124491 -1.427966 2 8 0 -1.682986 -0.015180 -2.227383 3 6 0 -1.380014 -1.154164 -1.460206 4 6 0 -1.029596 -0.723718 -0.070616 5 6 0 -1.072623 0.683974 -0.057401 6 1 0 -1.509527 -1.274767 0.751756 7 1 0 -1.555895 1.193829 0.786787 8 8 0 -1.456612 -2.229540 -2.029698 9 8 0 -1.602764 2.203112 -1.976592 10 6 0 2.045521 -0.714659 -0.663309 11 6 0 1.114376 -1.331520 0.173038 12 6 0 1.027376 -0.720417 1.548182 13 6 0 1.058143 0.770889 1.536021 14 6 0 1.213922 1.362363 0.164483 15 6 0 2.096191 0.686017 -0.668791 16 1 0 2.684588 -1.310378 -1.330583 17 1 0 1.038673 -2.431646 0.148692 18 1 0 0.107039 -1.067067 2.071504 19 1 0 0.142393 1.172045 2.027453 20 1 0 1.145869 2.460497 0.110806 21 1 0 2.768142 1.230274 -1.347061 22 1 0 1.897600 -1.108292 2.131536 23 1 0 1.930057 1.127020 2.138958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410939 0.000000 3 C 2.280056 1.406285 0.000000 4 C 2.331880 2.362327 1.496341 0.000000 5 C 1.489058 2.360123 2.332616 1.408411 0.000000 6 H 3.242037 3.239122 2.219029 1.100129 2.163858 7 H 2.218220 3.250089 3.254686 2.165436 1.098253 8 O 3.407583 2.234662 1.219271 2.507558 3.539204 9 O 1.219345 2.233865 3.404053 3.539435 2.504421 10 C 4.025890 4.103336 3.544362 3.131727 3.470752 11 C 3.897093 3.914078 2.986791 2.241742 2.982999 12 C 4.291165 4.700885 3.877378 2.617566 2.993361 13 C 3.900870 4.721748 4.315995 3.028826 2.662088 14 C 3.115396 4.001341 3.962452 3.072520 2.395357 15 C 3.656001 4.147658 4.012056 3.480763 3.227256 16 H 4.801964 4.643005 4.069667 3.965710 4.440165 17 H 4.619642 4.346548 3.173415 2.691256 3.769236 18 H 4.413997 4.774001 3.832999 2.449185 2.998330 19 H 3.806298 4.779660 4.460127 3.060943 2.461930 20 H 3.302661 4.427023 4.681232 3.860672 2.847110 21 H 4.223381 4.705175 4.785973 4.457601 4.088171 22 H 5.374274 5.745926 4.862660 3.683184 4.101937 23 H 4.916194 5.781319 5.395772 4.131222 3.746515 6 7 8 9 10 6 H 0.000000 7 H 2.469279 0.000000 8 O 2.941237 4.434174 0.000000 9 O 4.421336 2.942298 4.435379 0.000000 10 C 3.867104 4.326118 4.053001 4.852637 0.000000 11 C 2.687564 3.726180 3.502636 4.949483 1.395359 12 C 2.716150 3.304141 4.609650 5.280975 2.434614 13 C 3.375308 2.751985 5.295367 4.633588 2.831752 14 C 3.836211 2.843862 4.984772 3.636590 2.385543 15 C 4.343250 3.964128 4.793218 4.206446 1.401602 16 H 4.682734 5.360597 4.299204 5.580621 1.099338 17 H 2.862757 4.503667 3.318536 5.742388 2.149683 18 H 2.097179 3.086664 4.540507 5.477644 3.370624 19 H 3.216074 2.103308 5.530649 4.487878 3.797598 20 H 4.627541 3.059563 5.775042 3.460991 3.389726 21 H 5.383187 4.822026 5.503167 4.521896 2.184596 22 H 3.679676 4.362881 5.461117 6.332035 2.826303 23 H 4.418557 3.739611 6.333539 5.529607 3.355266 11 12 13 14 15 11 C 0.000000 12 C 1.507327 0.000000 13 C 2.506194 1.491673 0.000000 14 C 2.695735 2.507468 1.501741 0.000000 15 C 2.396475 2.834677 2.438431 1.389312 0.000000 16 H 2.174141 3.373677 3.898001 3.397297 2.183981 17 H 1.102997 2.210657 3.490171 3.798088 3.392115 18 H 2.165372 1.114025 2.137621 3.280861 3.813036 19 H 3.263655 2.143434 1.114015 2.157557 3.365009 20 H 3.792658 3.492607 2.212173 1.101549 2.158626 21 H 3.407115 3.901012 3.383385 2.172053 1.098992 22 H 2.121081 1.117156 2.142580 3.231230 3.331789 23 H 3.251861 2.139363 1.118301 2.113478 2.847023 16 17 18 19 20 16 H 0.000000 17 H 2.480833 0.000000 18 H 4.275179 2.535197 0.000000 19 H 4.888925 4.161689 2.239824 0.000000 20 H 4.320273 4.893465 4.167399 2.518056 0.000000 21 H 2.542079 4.317175 4.903655 4.276131 2.504116 22 H 3.556186 2.533908 1.792041 2.879500 4.169497 23 H 4.306732 4.173707 2.853413 1.791705 2.550787 21 22 23 21 H 0.000000 22 H 4.281048 0.000000 23 H 3.586834 2.235560 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 1.634748 1.147620 -0.111350 2 8 0 2.325105 0.000400 0.333670 3 6 0 1.618321 -1.132374 -0.107825 4 6 0 0.470409 -0.686814 -0.958008 5 6 0 0.483086 0.721533 -0.953620 6 1 0 0.333732 -1.211014 -1.915513 7 1 0 0.325868 1.258196 -1.898836 8 8 0 2.044580 -2.215223 0.255993 9 8 0 2.085601 2.219966 0.254175 10 6 0 -1.553933 -0.766489 1.430173 11 6 0 -1.347246 -1.344725 0.177196 12 6 0 -2.146928 -0.707697 -0.930388 13 6 0 -2.176582 0.781901 -0.857536 14 6 0 -1.443479 1.345186 0.325888 15 6 0 -1.602471 0.632130 1.507608 16 1 0 -1.628226 -1.389860 2.332632 17 1 0 -1.263189 -2.442821 0.116204 18 1 0 -1.754854 -1.021588 -1.924773 19 1 0 -1.774766 1.214786 -1.802092 20 1 0 -1.366610 2.443594 0.357549 21 1 0 -1.705664 1.147162 2.472946 22 1 0 -3.187124 -1.107388 -0.851156 23 1 0 -3.237011 1.126160 -0.770496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2073830 0.7522335 0.6029550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.2700528036 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) = -0.829184669902E-02 A.U. after 15 cycles Convg = 0.3996D-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 0.011795717 0.001734905 -0.001045005 2 8 0.002289780 0.000198138 -0.001017587 3 6 0.010931990 -0.000877342 -0.000413505 4 6 -0.015444958 0.012810715 -0.010391314 5 6 -0.012729264 -0.013840734 -0.008233990 6 1 0.017555008 -0.009102838 0.001858922 7 1 0.017454223 0.010096747 0.001778900 8 8 -0.001680517 -0.000211407 0.000068913 9 8 -0.001732965 0.000112133 0.000162511 10 6 -0.012800139 -0.005913182 -0.003273886 11 6 0.019882964 -0.003882078 0.020937232 12 6 -0.007788533 -0.019270454 -0.007207622 13 6 -0.006952230 0.020409335 -0.007051856 14 6 0.015936252 0.001793687 0.019209961 15 6 -0.013152064 0.005743835 -0.003638412 16 1 -0.004096704 0.000982511 -0.005039319 17 1 -0.009418241 0.001751197 -0.003582974 18 1 -0.003160163 -0.004386822 0.004554966 19 1 -0.003254682 0.004133322 0.004430315 20 1 -0.008535277 -0.001685231 -0.003536089 21 1 -0.004149992 -0.000696771 -0.004972012 22 1 0.004573891 -0.003238595 0.003170318 23 1 0.004475903 0.003338930 0.003231535 ------------------------------------------------------------------- Cartesian Forces: Max 0.020937232 RMS 0.008824565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028266257 RMS 0.004870373 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 --- -0.08211 0.00167 0.00422 0.00542 0.00643 Eigenvalues --- 0.01047 0.01289 0.01305 0.01987 0.02159 Eigenvalues --- 0.02257 0.02350 0.02367 0.02591 0.02854 Eigenvalues --- 0.02928 0.03079 0.03685 0.03942 0.03963 Eigenvalues --- 0.04118 0.04223 0.04267 0.04355 0.04764 Eigenvalues --- 0.05285 0.07637 0.08114 0.08784 0.09802 Eigenvalues --- 0.09962 0.10148 0.11123 0.12104 0.14179 Eigenvalues --- 0.15601 0.16462 0.17647 0.18900 0.22541 Eigenvalues --- 0.28437 0.28627 0.29559 0.32065 0.32270 Eigenvalues --- 0.32979 0.33091 0.34647 0.35302 0.37294 Eigenvalues --- 0.37766 0.38017 0.40305 0.40642 0.41191 Eigenvalues --- 0.42280 0.44974 0.48032 0.56708 0.64627 Eigenvalues --- 0.83168 1.18844 1.196041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 A24 D84 1 0.65308 0.57013 -0.13734 -0.12256 -0.11269 R7 D48 D73 D18 D83 1 -0.10890 0.10484 0.08773 0.08582 -0.08567 RFO step: Lambda0=8.484193331D-04 Lambda=-3.92110118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04277128 RMS(Int)= 0.00087719 Iteration 2 RMS(Cart)= 0.00125420 RMS(Int)= 0.00040562 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00040562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66629 0.00022 0.00000 0.00058 0.00044 2.66672 R2 2.81391 -0.00115 0.00000 -0.00044 -0.00038 2.81353 R3 2.30423 0.00024 0.00000 -0.00032 -0.00032 2.30391 R4 2.65749 0.00037 0.00000 0.00227 0.00213 2.65962 R5 2.82767 -0.00137 0.00000 -0.00265 -0.00260 2.82507 R6 2.30409 0.00026 0.00000 -0.00025 -0.00025 2.30384 R7 2.66151 -0.00232 0.00000 -0.00993 -0.00972 2.65179 R8 2.07894 -0.00171 0.00000 -0.00433 -0.00433 2.07462 R9 4.23628 -0.01118 0.00000 0.01335 0.01335 4.24963 R10 2.07540 -0.00163 0.00000 -0.00386 -0.00386 2.07154 R11 4.52657 -0.01413 0.00000 -0.03273 -0.03272 4.49385 R12 2.63685 -0.00637 0.00000 -0.01523 -0.01503 2.62181 R13 2.64864 0.00499 0.00000 0.01021 0.01047 2.65911 R14 2.07745 0.00014 0.00000 0.00059 0.00059 2.07804 R15 2.84844 0.00127 0.00000 -0.00811 -0.00824 2.84020 R16 2.08436 -0.00102 0.00000 -0.00132 -0.00132 2.08304 R17 2.81885 0.02827 0.00000 0.02613 0.02584 2.84469 R18 2.10520 0.00612 0.00000 0.00513 0.00513 2.11033 R19 2.11112 0.00634 0.00000 0.00592 0.00592 2.11704 R20 2.83788 0.00143 0.00000 -0.00526 -0.00536 2.83251 R21 2.10518 0.00612 0.00000 0.00504 0.00504 2.11023 R22 2.11328 0.00630 0.00000 0.00543 0.00543 2.11872 R23 2.62542 -0.00575 0.00000 -0.01115 -0.01110 2.61432 R24 2.08163 -0.00098 0.00000 -0.00087 -0.00087 2.08076 R25 2.07679 0.00019 0.00000 0.00083 0.00083 2.07762 A1 1.90093 -0.00035 0.00000 -0.00272 -0.00257 1.89836 A2 2.02595 -0.00008 0.00000 0.00110 0.00102 2.02697 A3 2.35630 0.00043 0.00000 0.00162 0.00155 2.35785 A4 1.88601 -0.00047 0.00000 -0.00021 -0.00031 1.88570 A5 1.90084 -0.00030 0.00000 -0.00231 -0.00217 1.89867 A6 2.03308 -0.00018 0.00000 -0.00035 -0.00043 2.03266 A7 2.34925 0.00048 0.00000 0.00268 0.00260 2.35186 A8 1.86406 0.00053 0.00000 0.00247 0.00236 1.86642 A9 2.03526 0.00323 0.00000 0.02113 0.01983 2.05508 A10 1.82029 -0.00436 0.00000 -0.01747 -0.01739 1.80290 A11 2.07179 0.00370 0.00000 0.02689 0.02633 2.09812 A12 1.87464 0.00235 0.00000 -0.00007 -0.00042 1.87421 A13 1.77233 -0.00713 0.00000 -0.04426 -0.04364 1.72868 A14 1.87010 0.00051 0.00000 0.00228 0.00216 1.87226 A15 2.04622 0.00331 0.00000 0.02117 0.01965 2.06586 A16 1.81874 -0.00519 0.00000 -0.02288 -0.02265 1.79608 A17 2.07677 0.00338 0.00000 0.02515 0.02485 2.10162 A18 1.82841 0.00312 0.00000 0.00960 0.00925 1.83766 A19 1.78991 -0.00702 0.00000 -0.04775 -0.04736 1.74255 A20 2.05811 0.00282 0.00000 0.00356 0.00297 2.06109 A21 2.10851 -0.00061 0.00000 0.00436 0.00462 2.11314 A22 2.11547 -0.00227 0.00000 -0.00840 -0.00814 2.10733 A23 2.04115 -0.01431 0.00000 -0.06445 -0.06511 1.97605 A24 1.50478 0.00647 0.00000 0.01726 0.01830 1.52309 A25 1.77459 -0.00041 0.00000 -0.01127 -0.01170 1.76289 A26 1.98898 0.00416 0.00000 0.02725 0.02728 2.01626 A27 2.06406 0.00313 0.00000 0.01143 0.00956 2.07361 A28 2.00484 -0.00078 0.00000 0.00692 0.00638 2.01122 A29 1.97871 -0.00287 0.00000 0.00222 0.00174 1.98045 A30 1.92847 0.00118 0.00000 0.00213 0.00223 1.93069 A31 1.86572 -0.00027 0.00000 -0.00265 -0.00246 1.86325 A32 1.90918 0.00125 0.00000 0.00132 0.00150 1.91067 A33 1.91272 0.00226 0.00000 -0.00184 -0.00174 1.91098 A34 1.86523 -0.00150 0.00000 -0.00154 -0.00161 1.86362 A35 1.98597 -0.00315 0.00000 -0.00097 -0.00143 1.98454 A36 1.91714 0.00135 0.00000 0.00120 0.00132 1.91846 A37 1.90717 0.00217 0.00000 -0.00156 -0.00142 1.90575 A38 1.92445 0.00116 0.00000 0.00253 0.00271 1.92717 A39 1.86095 0.00005 0.00000 0.00084 0.00093 1.86188 A40 1.86335 -0.00152 0.00000 -0.00222 -0.00229 1.86106 A41 1.44450 0.00681 0.00000 0.02367 0.02476 1.46925 A42 1.99628 -0.01347 0.00000 -0.05513 -0.05604 1.94024 A43 1.79143 -0.00066 0.00000 -0.01442 -0.01492 1.77651 A44 2.00635 0.00376 0.00000 0.02336 0.02348 2.02983 A45 2.01610 -0.00101 0.00000 0.00495 0.00463 2.02073 A46 2.08900 0.00258 0.00000 0.00554 0.00401 2.09300 A47 2.05014 0.00332 0.00000 0.00756 0.00684 2.05698 A48 2.11697 -0.00244 0.00000 -0.00944 -0.00910 2.10787 A49 2.11455 -0.00094 0.00000 0.00142 0.00175 2.11631 D1 -0.06851 -0.00098 0.00000 -0.00613 -0.00632 -0.07482 D2 3.07521 -0.00138 0.00000 -0.00812 -0.00839 3.06682 D3 0.03914 0.00070 0.00000 0.00425 0.00436 0.04351 D4 -2.34899 -0.00825 0.00000 -0.05724 -0.05772 -2.40671 D5 1.97088 0.00218 0.00000 0.00611 0.00589 1.97677 D6 -3.10514 0.00120 0.00000 0.00676 0.00700 -3.09815 D7 0.78990 -0.00775 0.00000 -0.05473 -0.05509 0.73482 D8 -1.17341 0.00268 0.00000 0.00862 0.00852 -1.16489 D9 0.07114 0.00091 0.00000 0.00573 0.00592 0.07705 D10 -3.07442 0.00159 0.00000 0.00996 0.01020 -3.06422 D11 -0.04656 -0.00050 0.00000 -0.00311 -0.00323 -0.04978 D12 2.31724 0.00847 0.00000 0.05853 0.05884 2.37607 D13 -2.02828 -0.00143 0.00000 0.00365 0.00390 -2.02438 D14 3.10002 -0.00136 0.00000 -0.00841 -0.00861 3.09141 D15 -0.81937 0.00761 0.00000 0.05323 0.05345 -0.76592 D16 1.11830 -0.00229 0.00000 -0.00165 -0.00149 1.11681 D17 0.00430 -0.00012 0.00000 -0.00066 -0.00066 0.00364 D18 2.37688 0.00896 0.00000 0.05984 0.06002 2.43690 D19 -1.92075 0.00415 0.00000 0.01994 0.01991 -1.90085 D20 -2.34027 -0.00902 0.00000 -0.06047 -0.06077 -2.40104 D21 0.03231 0.00005 0.00000 0.00002 -0.00009 0.03222 D22 2.01786 -0.00475 0.00000 -0.03988 -0.04020 1.97766 D23 1.94871 -0.00379 0.00000 -0.01947 -0.01958 1.92914 D24 -1.96189 0.00528 0.00000 0.04102 0.04110 -1.92079 D25 0.02366 0.00048 0.00000 0.00112 0.00099 0.02465 D26 1.10874 -0.00506 0.00000 -0.04069 -0.04019 1.06856 D27 3.11625 0.00074 0.00000 -0.01124 -0.01135 3.10490 D28 -1.16632 0.00121 0.00000 -0.00101 -0.00164 -1.16796 D29 -0.86543 -0.00466 0.00000 -0.03559 -0.03493 -0.90036 D30 1.14208 0.00114 0.00000 -0.00613 -0.00610 1.13597 D31 -3.14050 0.00161 0.00000 0.00409 0.00361 -3.13688 D32 -3.05227 -0.00625 0.00000 -0.04306 -0.04229 -3.09456 D33 -1.04477 -0.00045 0.00000 -0.01361 -0.01346 -1.05823 D34 0.95585 0.00002 0.00000 -0.00338 -0.00374 0.95210 D35 3.12374 -0.00113 0.00000 0.00939 0.00971 3.13345 D36 -1.16687 0.00514 0.00000 0.04196 0.04146 -1.12541 D37 1.12335 -0.00139 0.00000 -0.00069 -0.00001 1.12335 D38 -1.19752 -0.00139 0.00000 0.00667 0.00670 -1.19082 D39 0.79506 0.00488 0.00000 0.03924 0.03845 0.83351 D40 3.08528 -0.00166 0.00000 -0.00340 -0.00301 3.08227 D41 0.98240 0.00051 0.00000 0.01671 0.01640 0.99881 D42 2.97498 0.00677 0.00000 0.04928 0.04815 3.02313 D43 -1.01799 0.00024 0.00000 0.00663 0.00669 -1.01130 D44 0.96419 0.00667 0.00000 0.04391 0.04330 1.00750 D45 -0.75208 0.00375 0.00000 0.04050 0.04091 -0.71117 D46 3.09487 -0.00464 0.00000 -0.02340 -0.02386 3.07101 D47 -2.12789 0.00805 0.00000 0.05516 0.05472 -2.07317 D48 2.43902 0.00513 0.00000 0.05175 0.05232 2.49135 D49 0.00278 -0.00326 0.00000 -0.01215 -0.01245 -0.00966 D50 0.00234 -0.00010 0.00000 -0.00037 -0.00041 0.00192 D51 -3.08066 0.00114 0.00000 0.00843 0.00846 -3.07220 D52 3.09421 -0.00143 0.00000 -0.01128 -0.01141 3.08280 D53 0.01122 -0.00019 0.00000 -0.00249 -0.00253 0.00868 D54 -1.32142 0.00605 0.00000 0.01721 0.01732 -1.30410 D55 0.82884 0.00649 0.00000 0.02218 0.02227 0.85111 D56 2.85225 0.00518 0.00000 0.01997 0.02012 2.87237 D57 0.73600 -0.00608 0.00000 -0.04163 -0.04182 0.69418 D58 2.88626 -0.00564 0.00000 -0.03666 -0.03687 2.84939 D59 -1.37351 -0.00696 0.00000 -0.03887 -0.03902 -1.41253 D60 -3.08635 0.00355 0.00000 0.02154 0.02152 -3.06483 D61 -0.93608 0.00399 0.00000 0.02651 0.02646 -0.90962 D62 1.08732 0.00268 0.00000 0.02430 0.02432 1.11164 D63 -0.03262 0.00026 0.00000 0.00433 0.00424 -0.02837 D64 2.13432 0.00052 0.00000 0.00787 0.00780 2.14212 D65 -2.11018 0.00071 0.00000 0.00497 0.00497 -2.10522 D66 -2.19345 -0.00017 0.00000 -0.00103 -0.00104 -2.19449 D67 -0.02651 0.00009 0.00000 0.00252 0.00251 -0.02400 D68 2.01217 0.00028 0.00000 -0.00038 -0.00032 2.01185 D69 2.05016 -0.00038 0.00000 0.00113 0.00104 2.05120 D70 -2.06608 -0.00012 0.00000 0.00467 0.00459 -2.06149 D71 -0.02740 0.00008 0.00000 0.00177 0.00176 -0.02564 D72 1.29034 -0.00547 0.00000 -0.01070 -0.01085 1.27949 D73 -0.69179 0.00608 0.00000 0.03799 0.03809 -0.65371 D74 3.04602 -0.00302 0.00000 -0.01595 -0.01597 3.03005 D75 -0.87265 -0.00582 0.00000 -0.01354 -0.01365 -0.88630 D76 -2.85478 0.00573 0.00000 0.03516 0.03529 -2.81949 D77 0.88303 -0.00337 0.00000 -0.01879 -0.01877 0.86427 D78 -2.88912 -0.00463 0.00000 -0.01267 -0.01284 -2.90197 D79 1.41193 0.00692 0.00000 0.03603 0.03609 1.44803 D80 -1.13344 -0.00218 0.00000 -0.01791 -0.01796 -1.15140 D81 -0.89183 -0.00718 0.00000 -0.05195 -0.05150 -0.94332 D82 2.19126 -0.00847 0.00000 -0.06113 -0.06080 2.13046 D83 0.73735 -0.00381 0.00000 -0.03938 -0.03969 0.69765 D84 -2.46275 -0.00510 0.00000 -0.04855 -0.04900 -2.51175 D85 -3.02709 0.00442 0.00000 0.01714 0.01735 -3.00974 D86 0.05600 0.00313 0.00000 0.00797 0.00805 0.06405 Item Value Threshold Converged? Maximum Force 0.028266 0.000450 NO RMS Force 0.004870 0.000300 NO Maximum Displacement 0.231105 0.001800 NO RMS Displacement 0.043371 0.001200 NO Predicted change in Energy=-1.373998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397888 1.126744 -1.443777 2 8 0 -1.611108 -0.012341 -2.249024 3 6 0 -1.336208 -1.153146 -1.471975 4 6 0 -1.032217 -0.721218 -0.073424 5 6 0 -1.068203 0.681541 -0.061826 6 1 0 -1.484873 -1.292281 0.747698 7 1 0 -1.520868 1.218115 0.780112 8 8 0 -1.391667 -2.227465 -2.045614 9 8 0 -1.516571 2.206140 -1.998040 10 6 0 1.980089 -0.718270 -0.680168 11 6 0 1.111608 -1.340674 0.204840 12 6 0 1.035310 -0.728804 1.575498 13 6 0 1.060609 0.776272 1.562470 14 6 0 1.195524 1.364858 0.190583 15 6 0 2.022530 0.688210 -0.688116 16 1 0 2.576066 -1.302661 -1.396079 17 1 0 1.019031 -2.438660 0.174542 18 1 0 0.122176 -1.081157 2.113213 19 1 0 0.150158 1.176493 2.070296 20 1 0 1.107880 2.460720 0.128918 21 1 0 2.645847 1.228054 -1.415298 22 1 0 1.917188 -1.112517 2.150044 23 1 0 1.942323 1.135207 2.154738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411170 0.000000 3 C 2.280899 1.407413 0.000000 4 C 2.329495 2.360266 1.494964 0.000000 5 C 1.488855 2.357977 2.329468 1.403268 0.000000 6 H 3.265244 3.261062 2.228993 1.097840 2.173687 7 H 2.229160 3.270754 3.275496 2.174469 1.096210 8 O 3.407780 2.235241 1.219138 2.507492 3.535867 9 O 1.219175 2.234634 3.405008 3.536689 2.504868 10 C 3.924016 3.982001 3.437135 3.072806 3.410851 11 C 3.886343 3.898602 2.972991 2.248809 2.985304 12 C 4.298783 4.705722 3.884747 2.644555 3.015737 13 C 3.899302 4.720960 4.321485 3.049351 2.679394 14 C 3.074674 3.965544 3.938796 3.063371 2.378044 15 C 3.530241 4.016283 3.909751 3.419915 3.153557 16 H 4.657960 4.463727 3.915865 3.886798 4.358668 17 H 4.601365 4.321842 3.148128 2.686766 3.761392 18 H 4.453942 4.814120 3.871129 2.498711 3.042186 19 H 3.840265 4.813721 4.492681 3.097556 2.505060 20 H 3.245264 4.377617 4.647198 3.840012 2.817304 21 H 4.045104 4.511689 4.640052 4.373607 3.990581 22 H 5.377692 5.745525 4.868804 3.714285 4.125963 23 H 4.909826 5.773808 5.397997 4.154384 3.765931 6 7 8 9 10 6 H 0.000000 7 H 2.510864 0.000000 8 O 2.947176 4.457964 0.000000 9 O 4.447363 2.948617 4.435619 0.000000 10 C 3.791339 4.258955 3.938381 4.745059 0.000000 11 C 2.653064 3.715947 3.480995 4.933548 1.387403 12 C 2.711841 3.310163 4.609626 5.281683 2.445557 13 C 3.379680 2.733373 5.296636 4.622078 2.847547 14 C 3.815140 2.783498 4.959729 3.585148 2.390224 15 C 4.276188 3.871971 4.690491 4.067585 1.407143 16 H 4.592070 5.279676 4.125537 5.424363 1.099650 17 H 2.812867 4.493306 3.284076 5.720450 2.148000 18 H 2.119389 3.124644 4.571825 5.513095 3.374389 19 H 3.243060 2.111548 5.559214 4.515476 3.808389 20 H 4.603290 2.979670 5.740679 3.387699 3.394311 21 H 5.300329 4.709717 5.351581 4.315317 2.184451 22 H 3.684142 4.373646 5.458495 6.325408 2.858232 23 H 4.429236 3.726951 6.329771 5.509665 3.387254 11 12 13 14 15 11 C 0.000000 12 C 1.502967 0.000000 13 C 2.515396 1.505345 0.000000 14 C 2.706871 2.515369 1.498902 0.000000 15 C 2.396565 2.847189 2.449119 1.383439 0.000000 16 H 2.170029 3.396102 3.920660 3.396918 2.184303 17 H 1.102298 2.210554 3.501979 3.807644 3.395366 18 H 2.165227 1.116738 2.152676 3.291135 3.819614 19 H 3.277261 2.158350 1.116685 2.159072 3.369426 20 H 3.802154 3.502988 2.212391 1.101089 2.155440 21 H 3.402514 3.920202 3.403555 2.168180 1.099431 22 H 2.117742 1.120288 2.155573 3.240011 3.362866 23 H 3.259167 2.152377 1.121176 2.113848 2.878899 16 17 18 19 20 16 H 0.000000 17 H 2.486303 0.000000 18 H 4.287862 2.530930 0.000000 19 H 4.903772 4.173506 2.258231 0.000000 20 H 4.317895 4.900398 4.177790 2.517026 0.000000 21 H 2.531750 4.314963 4.914443 4.287247 2.503879 22 H 3.611823 2.543217 1.795663 2.892804 4.184251 23 H 4.353519 4.188814 2.868262 1.794628 2.560708 21 22 23 21 H 0.000000 22 H 4.326763 0.000000 23 H 3.639879 2.247869 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 1.606659 1.148522 -0.140161 2 8 0 2.304831 0.003903 0.300071 3 6 0 1.597523 -1.132353 -0.135186 4 6 0 0.447916 -0.688784 -0.981690 5 6 0 0.455822 0.714460 -0.979120 6 1 0 0.256566 -1.238472 -1.912539 7 1 0 0.241618 1.272306 -1.898142 8 8 0 2.024229 -2.212701 0.235040 9 8 0 2.050497 2.222834 0.227604 10 6 0 -1.429973 -0.761974 1.449423 11 6 0 -1.348652 -1.352740 0.196718 12 6 0 -2.194219 -0.721073 -0.873292 13 6 0 -2.217322 0.782739 -0.809441 14 6 0 -1.425222 1.349775 0.329750 15 6 0 -1.468534 0.642958 1.518211 16 1 0 -1.406204 -1.369176 2.365921 17 1 0 -1.249728 -2.448661 0.131659 18 1 0 -1.853856 -1.045505 -1.886209 19 1 0 -1.865667 1.210163 -1.779303 20 1 0 -1.327735 2.446417 0.346191 21 1 0 -1.467390 1.158835 2.489095 22 1 0 -3.233638 -1.116910 -0.739253 23 1 0 -3.274413 1.129535 -0.670419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070497 0.7683801 0.6120638 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 460.3649837239 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) = -0.219795190209E-01 A.U. after 15 cycles Convg = 0.5130D-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 0.010314826 0.000748275 -0.000872470 2 8 0.002497805 0.000137039 -0.000957414 3 6 0.009650875 -0.000192007 -0.000501630 4 6 -0.016270802 0.012448620 -0.008446962 5 6 -0.013141930 -0.012932757 -0.006666837 6 1 0.015728879 -0.007901520 0.001663071 7 1 0.015686560 0.008759163 0.001430684 8 8 -0.001830264 -0.000319817 0.000104726 9 8 -0.001795105 0.000257312 0.000156331 10 6 -0.009031809 -0.002937098 -0.002669083 11 6 0.018608759 -0.004195420 0.017805610 12 6 -0.006968847 -0.010041505 -0.005307134 13 6 -0.006105170 0.010913662 -0.005357188 14 6 0.014514074 0.001624858 0.015970269 15 6 -0.009952117 0.003513774 -0.002720519 16 1 -0.004240777 0.000921362 -0.004369311 17 1 -0.008185600 0.001255897 -0.002568880 18 1 -0.001809111 -0.002896460 0.002940649 19 1 -0.001893604 0.002539531 0.002998215 20 1 -0.007223452 -0.001234805 -0.002427619 21 1 -0.004294516 -0.000691083 -0.004320816 22 1 0.002904538 -0.001807327 0.002114798 23 1 0.002836790 0.002030306 0.002001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.018608759 RMS 0.007360305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016935607 RMS 0.003743991 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 --- -0.08201 0.00169 0.00483 0.00543 0.00640 Eigenvalues --- 0.01048 0.01293 0.01357 0.01988 0.02141 Eigenvalues --- 0.02251 0.02350 0.02368 0.02657 0.02770 Eigenvalues --- 0.02907 0.03052 0.03657 0.03915 0.03960 Eigenvalues --- 0.04100 0.04196 0.04268 0.04330 0.04731 Eigenvalues --- 0.05249 0.07621 0.08022 0.08784 0.09800 Eigenvalues --- 0.09963 0.10137 0.11129 0.12056 0.14154 Eigenvalues --- 0.15530 0.16400 0.17564 0.18862 0.22437 Eigenvalues --- 0.28374 0.28616 0.29556 0.32011 0.32246 Eigenvalues --- 0.32976 0.33089 0.34576 0.35288 0.37284 Eigenvalues --- 0.37740 0.38016 0.40305 0.40638 0.41184 Eigenvalues --- 0.42283 0.44970 0.48018 0.56683 0.64471 Eigenvalues --- 0.83221 1.18843 1.196011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 A24 D84 1 0.65343 0.56743 -0.13703 -0.12135 -0.11335 R7 D48 D73 D18 D83 1 -0.11248 0.10526 0.08909 0.08743 -0.08735 RFO step: Lambda0=3.088437565D-04 Lambda=-3.10452689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.04431937 RMS(Int)= 0.00086224 Iteration 2 RMS(Cart)= 0.00122144 RMS(Int)= 0.00039239 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00039239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66672 0.00003 0.00000 0.00039 0.00026 2.66698 R2 2.81353 -0.00077 0.00000 0.00052 0.00056 2.81409 R3 2.30391 0.00033 0.00000 -0.00014 -0.00014 2.30377 R4 2.65962 0.00009 0.00000 0.00193 0.00180 2.66143 R5 2.82507 -0.00087 0.00000 -0.00144 -0.00139 2.82368 R6 2.30384 0.00032 0.00000 -0.00012 -0.00012 2.30372 R7 2.65179 -0.00371 0.00000 -0.01636 -0.01615 2.63565 R8 2.07462 -0.00113 0.00000 -0.00321 -0.00321 2.07140 R9 4.24963 -0.00759 0.00000 0.00669 0.00672 4.25635 R10 2.07154 -0.00109 0.00000 -0.00278 -0.00278 2.06876 R11 4.49385 -0.01069 0.00000 -0.04345 -0.04344 4.45041 R12 2.62181 -0.00382 0.00000 -0.00814 -0.00796 2.61385 R13 2.65911 0.00233 0.00000 0.00660 0.00678 2.66590 R14 2.07804 0.00006 0.00000 0.00025 0.00025 2.07829 R15 2.84020 0.00080 0.00000 -0.00752 -0.00764 2.83256 R16 2.08304 -0.00049 0.00000 -0.00072 -0.00072 2.08233 R17 2.84469 0.01694 0.00000 0.01890 0.01866 2.86335 R18 2.11033 0.00381 0.00000 0.00352 0.00352 2.11384 R19 2.11704 0.00399 0.00000 0.00403 0.00403 2.12107 R20 2.83251 0.00087 0.00000 -0.00490 -0.00498 2.82753 R21 2.11023 0.00382 0.00000 0.00354 0.00354 2.11377 R22 2.11872 0.00394 0.00000 0.00356 0.00356 2.12227 R23 2.61432 -0.00413 0.00000 -0.00807 -0.00807 2.60625 R24 2.08076 -0.00052 0.00000 -0.00023 -0.00023 2.08052 R25 2.07762 0.00008 0.00000 0.00062 0.00062 2.07825 A1 1.89836 -0.00021 0.00000 -0.00240 -0.00226 1.89610 A2 2.02697 -0.00005 0.00000 0.00143 0.00136 2.02834 A3 2.35785 0.00026 0.00000 0.00096 0.00090 2.35874 A4 1.88570 -0.00078 0.00000 -0.00161 -0.00169 1.88401 A5 1.89867 -0.00022 0.00000 -0.00219 -0.00205 1.89662 A6 2.03266 -0.00013 0.00000 0.00013 0.00006 2.03271 A7 2.35186 0.00034 0.00000 0.00206 0.00199 2.35385 A8 1.86642 0.00059 0.00000 0.00316 0.00305 1.86947 A9 2.05508 0.00236 0.00000 0.01668 0.01535 2.07043 A10 1.80290 -0.00339 0.00000 -0.01580 -0.01573 1.78717 A11 2.09812 0.00303 0.00000 0.02671 0.02611 2.12423 A12 1.87421 0.00155 0.00000 0.00001 -0.00030 1.87391 A13 1.72868 -0.00603 0.00000 -0.04520 -0.04461 1.68407 A14 1.87226 0.00055 0.00000 0.00278 0.00267 1.87493 A15 2.06586 0.00237 0.00000 0.01590 0.01435 2.08021 A16 1.79608 -0.00409 0.00000 -0.02055 -0.02032 1.77577 A17 2.10162 0.00281 0.00000 0.02549 0.02519 2.12681 A18 1.83766 0.00239 0.00000 0.01085 0.01050 1.84816 A19 1.74255 -0.00608 0.00000 -0.04977 -0.04943 1.69312 A20 2.06109 0.00174 0.00000 0.00237 0.00183 2.06292 A21 2.11314 -0.00022 0.00000 0.00267 0.00291 2.11604 A22 2.10733 -0.00159 0.00000 -0.00571 -0.00549 2.10184 A23 1.97605 -0.01171 0.00000 -0.06716 -0.06773 1.90832 A24 1.52309 0.00524 0.00000 0.02074 0.02161 1.54469 A25 1.76289 -0.00074 0.00000 -0.01032 -0.01067 1.75222 A26 2.01626 0.00341 0.00000 0.02470 0.02477 2.04103 A27 2.07361 0.00203 0.00000 0.00930 0.00747 2.08108 A28 2.01122 -0.00037 0.00000 0.00550 0.00505 2.01626 A29 1.98045 -0.00191 0.00000 0.00175 0.00126 1.98171 A30 1.93069 0.00080 0.00000 0.00030 0.00041 1.93110 A31 1.86325 -0.00003 0.00000 -0.00051 -0.00033 1.86292 A32 1.91067 0.00084 0.00000 0.00123 0.00141 1.91208 A33 1.91098 0.00134 0.00000 -0.00225 -0.00214 1.90884 A34 1.86362 -0.00100 0.00000 -0.00077 -0.00084 1.86278 A35 1.98454 -0.00191 0.00000 -0.00015 -0.00059 1.98396 A36 1.91846 0.00074 0.00000 0.00018 0.00029 1.91875 A37 1.90575 0.00132 0.00000 -0.00154 -0.00140 1.90436 A38 1.92717 0.00078 0.00000 0.00075 0.00093 1.92809 A39 1.86188 0.00008 0.00000 0.00191 0.00199 1.86388 A40 1.86106 -0.00098 0.00000 -0.00122 -0.00129 1.85978 A41 1.46925 0.00553 0.00000 0.02796 0.02892 1.49817 A42 1.94024 -0.01085 0.00000 -0.05746 -0.05835 1.88189 A43 1.77651 -0.00099 0.00000 -0.01454 -0.01497 1.76154 A44 2.02983 0.00318 0.00000 0.02164 0.02185 2.05167 A45 2.02073 -0.00056 0.00000 0.00337 0.00312 2.02385 A46 2.09300 0.00146 0.00000 0.00380 0.00230 2.09531 A47 2.05698 0.00218 0.00000 0.00581 0.00509 2.06208 A48 2.10787 -0.00173 0.00000 -0.00703 -0.00670 2.10117 A49 2.11631 -0.00051 0.00000 0.00065 0.00099 2.11730 D1 -0.07482 -0.00077 0.00000 -0.00302 -0.00317 -0.07799 D2 3.06682 -0.00112 0.00000 -0.00512 -0.00535 3.06147 D3 0.04351 0.00055 0.00000 0.00222 0.00232 0.04583 D4 -2.40671 -0.00734 0.00000 -0.06033 -0.06066 -2.46737 D5 1.97677 0.00168 0.00000 0.00663 0.00638 1.98315 D6 -3.09815 0.00099 0.00000 0.00490 0.00510 -3.09305 D7 0.73482 -0.00690 0.00000 -0.05765 -0.05788 0.67694 D8 -1.16489 0.00213 0.00000 0.00931 0.00916 -1.15572 D9 0.07705 0.00072 0.00000 0.00277 0.00292 0.07998 D10 -3.06422 0.00128 0.00000 0.00639 0.00658 -3.05764 D11 -0.04978 -0.00043 0.00000 -0.00152 -0.00162 -0.05140 D12 2.37607 0.00748 0.00000 0.06149 0.06168 2.43775 D13 -2.02438 -0.00093 0.00000 0.00407 0.00432 -2.02007 D14 3.09141 -0.00114 0.00000 -0.00609 -0.00624 3.08517 D15 -0.76592 0.00678 0.00000 0.05693 0.05705 -0.70887 D16 1.11681 -0.00164 0.00000 -0.00049 -0.00031 1.11650 D17 0.00364 -0.00007 0.00000 -0.00040 -0.00040 0.00324 D18 2.43690 0.00779 0.00000 0.05888 0.05914 2.49604 D19 -1.90085 0.00328 0.00000 0.01692 0.01687 -1.88398 D20 -2.40104 -0.00785 0.00000 -0.06001 -0.06036 -2.46140 D21 0.03222 0.00000 0.00000 -0.00073 -0.00083 0.03140 D22 1.97766 -0.00451 0.00000 -0.04269 -0.04310 1.93457 D23 1.92914 -0.00297 0.00000 -0.01694 -0.01705 1.91209 D24 -1.92079 0.00488 0.00000 0.04234 0.04249 -1.87830 D25 0.02465 0.00038 0.00000 0.00038 0.00022 0.02487 D26 1.06856 -0.00420 0.00000 -0.03608 -0.03560 1.03296 D27 3.10490 0.00004 0.00000 -0.01032 -0.01050 3.09440 D28 -1.16796 0.00064 0.00000 -0.00112 -0.00174 -1.16970 D29 -0.90036 -0.00398 0.00000 -0.03267 -0.03205 -0.93241 D30 1.13597 0.00026 0.00000 -0.00692 -0.00695 1.12903 D31 -3.13688 0.00086 0.00000 0.00229 0.00181 -3.13507 D32 -3.09456 -0.00504 0.00000 -0.04023 -0.03952 -3.13408 D33 -1.05823 -0.00080 0.00000 -0.01448 -0.01442 -1.07264 D34 0.95210 -0.00020 0.00000 -0.00528 -0.00566 0.94644 D35 3.13345 -0.00030 0.00000 0.01039 0.01076 -3.13898 D36 -1.12541 0.00441 0.00000 0.03998 0.03948 -1.08593 D37 1.12335 -0.00076 0.00000 0.00163 0.00233 1.12567 D38 -1.19082 -0.00043 0.00000 0.00934 0.00942 -1.18139 D39 0.83351 0.00428 0.00000 0.03893 0.03814 0.87165 D40 3.08227 -0.00089 0.00000 0.00058 0.00099 3.08325 D41 0.99881 0.00087 0.00000 0.01930 0.01907 1.01787 D42 3.02313 0.00559 0.00000 0.04889 0.04779 3.07092 D43 -1.01130 0.00042 0.00000 0.01054 0.01064 -1.00066 D44 1.00750 0.00558 0.00000 0.04051 0.03983 1.04733 D45 -0.71117 0.00388 0.00000 0.03949 0.03981 -0.67136 D46 3.07101 -0.00385 0.00000 -0.02389 -0.02431 3.04669 D47 -2.07317 0.00684 0.00000 0.05316 0.05268 -2.02049 D48 2.49135 0.00513 0.00000 0.05214 0.05266 2.54401 D49 -0.00966 -0.00260 0.00000 -0.01124 -0.01146 -0.02112 D50 0.00192 -0.00006 0.00000 0.00033 0.00031 0.00223 D51 -3.07220 0.00101 0.00000 0.00968 0.00979 -3.06241 D52 3.08280 -0.00126 0.00000 -0.01197 -0.01213 3.07068 D53 0.00868 -0.00019 0.00000 -0.00262 -0.00265 0.00603 D54 -1.30410 0.00466 0.00000 0.01972 0.01984 -1.28426 D55 0.85111 0.00497 0.00000 0.02287 0.02295 0.87406 D56 2.87237 0.00417 0.00000 0.02182 0.02198 2.89435 D57 0.69418 -0.00525 0.00000 -0.04101 -0.04117 0.65301 D58 2.84939 -0.00495 0.00000 -0.03787 -0.03806 2.81133 D59 -1.41253 -0.00574 0.00000 -0.03891 -0.03903 -1.45156 D60 -3.06483 0.00303 0.00000 0.02115 0.02112 -3.04371 D61 -0.90962 0.00333 0.00000 0.02429 0.02423 -0.88539 D62 1.11164 0.00254 0.00000 0.02324 0.02325 1.13490 D63 -0.02837 0.00024 0.00000 0.00482 0.00475 -0.02362 D64 2.14212 0.00044 0.00000 0.00584 0.00577 2.14789 D65 -2.10522 0.00044 0.00000 0.00357 0.00357 -2.10164 D66 -2.19449 -0.00006 0.00000 0.00223 0.00222 -2.19227 D67 -0.02400 0.00013 0.00000 0.00325 0.00324 -0.02076 D68 2.01185 0.00014 0.00000 0.00098 0.00104 2.01289 D69 2.05120 -0.00011 0.00000 0.00374 0.00366 2.05486 D70 -2.06149 0.00009 0.00000 0.00476 0.00468 -2.05682 D71 -0.02564 0.00009 0.00000 0.00249 0.00248 -0.02316 D72 1.27949 -0.00413 0.00000 -0.01328 -0.01342 1.26606 D73 -0.65371 0.00504 0.00000 0.03558 0.03566 -0.61804 D74 3.03005 -0.00261 0.00000 -0.01627 -0.01627 3.01378 D75 -0.88630 -0.00430 0.00000 -0.01399 -0.01410 -0.90040 D76 -2.81949 0.00487 0.00000 0.03487 0.03499 -2.78451 D77 0.86427 -0.00278 0.00000 -0.01698 -0.01695 0.84732 D78 -2.90197 -0.00358 0.00000 -0.01399 -0.01416 -2.91613 D79 1.44803 0.00559 0.00000 0.03487 0.03493 1.48296 D80 -1.15140 -0.00206 0.00000 -0.01698 -0.01701 -1.16841 D81 -0.94332 -0.00616 0.00000 -0.05139 -0.05083 -0.99415 D82 2.13046 -0.00728 0.00000 -0.06110 -0.06071 2.06975 D83 0.69765 -0.00388 0.00000 -0.03892 -0.03914 0.65852 D84 -2.51175 -0.00501 0.00000 -0.04862 -0.04902 -2.56077 D85 -3.00974 0.00347 0.00000 0.01539 0.01563 -2.99411 D86 0.06405 0.00235 0.00000 0.00568 0.00574 0.06979 Item Value Threshold Converged? Maximum Force 0.016936 0.000450 NO RMS Force 0.003744 0.000300 NO Maximum Displacement 0.248917 0.001800 NO RMS Displacement 0.044890 0.001200 NO Predicted change in Energy=-1.132310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339934 1.127997 -1.460796 2 8 0 -1.535723 -0.010053 -2.272152 3 6 0 -1.291159 -1.151736 -1.484597 4 6 0 -1.031980 -0.716509 -0.078854 5 6 0 -1.059886 0.677902 -0.069193 6 1 0 -1.457705 -1.306979 0.740673 7 1 0 -1.481454 1.241591 0.769252 8 8 0 -1.328348 -2.226266 -2.059179 9 8 0 -1.428831 2.208540 -2.018230 10 6 0 1.912272 -0.720094 -0.696180 11 6 0 1.106828 -1.348366 0.236427 12 6 0 1.045132 -0.735825 1.603089 13 6 0 1.064874 0.779196 1.588771 14 6 0 1.174313 1.365640 0.216576 15 6 0 1.945253 0.690217 -0.706223 16 1 0 2.459535 -1.295449 -1.457096 17 1 0 0.997513 -2.444308 0.201953 18 1 0 0.140189 -1.093260 2.154976 19 1 0 0.160796 1.177386 2.113426 20 1 0 1.066232 2.459254 0.149857 21 1 0 2.514126 1.227901 -1.478720 22 1 0 1.938327 -1.114418 2.167627 23 1 0 1.956366 1.140801 2.168204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411308 0.000000 3 C 2.280379 1.408366 0.000000 4 C 2.325254 2.358685 1.494226 0.000000 5 C 1.489152 2.356424 2.324744 1.394724 0.000000 6 H 3.284730 3.281040 2.236888 1.096140 2.180344 7 H 2.237420 3.289331 3.293033 2.180703 1.094740 8 O 3.407240 2.236060 1.219075 2.507766 3.530767 9 O 1.219101 2.235633 3.405169 3.531938 2.505538 10 C 3.817975 3.857009 3.327144 3.008276 3.343835 11 C 3.872930 3.881640 2.958197 2.252364 2.982250 12 C 4.306945 4.712224 3.894233 2.672770 3.037475 13 C 3.899311 4.721520 4.327237 3.068371 2.696981 14 C 3.031747 3.928180 3.912764 3.048008 2.355057 15 C 3.399042 3.880684 3.804342 3.352072 3.071940 16 H 4.506559 4.275354 3.753548 3.798079 4.266933 17 H 4.581459 4.296986 3.123014 2.680109 3.748948 18 H 4.494281 4.856077 3.911352 2.550670 3.086118 19 H 3.876815 4.849895 4.525346 3.132993 2.550171 20 H 3.186861 4.328253 4.611722 3.813171 2.782368 21 H 3.855396 4.308520 4.488084 4.279629 3.881085 22 H 5.379673 5.744588 4.875420 3.745361 4.147898 23 H 4.902592 5.765060 5.398621 4.174815 3.783913 6 7 8 9 10 6 H 0.000000 7 H 2.548842 0.000000 8 O 2.949745 4.477667 0.000000 9 O 4.468921 2.950901 4.436134 0.000000 10 C 3.710220 4.184864 3.824649 4.635481 0.000000 11 C 2.613964 3.700133 3.459855 4.915753 1.383192 12 C 2.708168 3.314981 4.611620 5.282399 2.457401 13 C 3.381539 2.714629 5.297911 4.612163 2.861286 14 C 3.787492 2.715500 4.933981 3.532874 2.393323 15 C 4.202669 3.771387 4.588336 3.925699 1.410733 16 H 4.491670 5.188892 3.946769 5.264238 1.099783 17 H 2.758955 4.478053 3.251137 5.697838 2.148567 18 H 2.144573 3.162513 4.604282 5.547915 3.377666 19 H 3.267425 2.123184 5.586863 4.545412 3.816018 20 H 4.572071 2.890857 5.706834 3.314936 3.397031 21 H 5.208336 4.584564 5.199309 4.098735 2.183869 22 H 3.688674 4.381910 5.456488 6.316740 2.890945 23 H 4.436818 3.712928 6.324339 5.488703 3.416076 11 12 13 14 15 11 C 0.000000 12 C 1.498926 0.000000 13 C 2.521332 1.515217 0.000000 14 C 2.714917 2.520965 1.496267 0.000000 15 C 2.397366 2.859500 2.459671 1.379167 0.000000 16 H 2.168095 3.417374 3.940372 3.396228 2.184300 17 H 1.101920 2.210060 3.509812 3.814076 3.398271 18 H 2.163401 1.118598 2.163729 3.297424 3.824331 19 H 3.285959 2.168611 1.118560 2.158865 3.372246 20 H 3.808821 3.510109 2.212029 1.100966 2.152915 21 H 3.399907 3.938491 3.422158 2.165201 1.099760 22 H 2.115575 1.122423 2.164201 3.246691 3.393489 23 H 3.263347 2.161349 1.123058 2.114477 2.909550 16 17 18 19 20 16 H 0.000000 17 H 2.491953 0.000000 18 H 4.297361 2.524804 0.000000 19 H 4.914035 4.179772 2.271120 0.000000 20 H 4.315250 4.904321 4.183111 2.513683 0.000000 21 H 2.524033 4.313919 4.922105 4.294674 2.502976 22 H 3.666475 2.552961 1.798308 2.900849 4.195602 23 H 4.396736 4.199827 2.879185 1.796778 2.569900 21 22 23 21 H 0.000000 22 H 4.371939 0.000000 23 H 3.690357 2.255291 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 1.577586 1.148457 -0.169124 2 8 0 2.284550 0.007304 0.266489 3 6 0 1.576329 -1.131913 -0.162584 4 6 0 0.421962 -0.689449 -1.001854 5 6 0 0.424675 0.705272 -1.000964 6 1 0 0.176254 -1.264542 -1.902086 7 1 0 0.153868 1.284172 -1.889780 8 8 0 2.005124 -2.210512 0.210111 9 8 0 2.015313 2.225592 0.197459 10 6 0 -1.302415 -0.754435 1.462295 11 6 0 -1.348327 -1.359110 0.219121 12 6 0 -2.243383 -0.733608 -0.807720 13 6 0 -2.259957 0.780581 -0.754414 14 6 0 -1.405406 1.352845 0.332357 15 6 0 -1.330740 0.654853 1.519510 16 1 0 -1.176220 -1.346713 2.380338 17 1 0 -1.236365 -2.453033 0.148238 18 1 0 -1.958360 -1.068933 -1.836107 19 1 0 -1.962903 1.200462 -1.747709 20 1 0 -1.289587 2.447694 0.328263 21 1 0 -1.221176 1.174857 2.482351 22 1 0 -3.277985 -1.124187 -0.615677 23 1 0 -3.309362 1.130200 -0.560053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2108173 0.7852319 0.6208543 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 461.6658987271 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) = -0.332474041592E-01 A.U. after 15 cycles Convg = 0.4929D-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 0.008705702 0.000305963 -0.001012477 2 8 0.002620439 0.000088243 -0.000739134 3 6 0.008270209 0.000028109 -0.000741764 4 6 -0.016291866 0.006760452 -0.006683919 5 6 -0.013420939 -0.006777329 -0.005135403 6 1 0.013754312 -0.006736126 0.001463692 7 1 0.013717985 0.007402159 0.001142558 8 8 -0.001936538 -0.000310779 0.000137662 9 8 -0.001832120 0.000262376 0.000163950 10 6 -0.006983048 -0.001802148 -0.000940351 11 6 0.018057354 -0.003881100 0.013424917 12 6 -0.005990052 -0.003712363 -0.003976113 13 6 -0.005179396 0.004404053 -0.003998066 14 6 0.013054002 0.001999547 0.012877377 15 6 -0.007029175 0.001869378 -0.001925050 16 1 -0.004125071 0.000799771 -0.003578688 17 1 -0.006788880 0.000941908 -0.001740300 18 1 -0.000990739 -0.001836074 0.001814200 19 1 -0.001039732 0.001476236 0.001981096 20 1 -0.005897310 -0.000887136 -0.001500648 21 1 -0.004172969 -0.000655628 -0.003590604 22 1 0.001758244 -0.000920153 0.001392682 23 1 0.001739591 0.001180640 0.001164384 ------------------------------------------------------------------- Cartesian Forces: Max 0.018057354 RMS 0.006048213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009485777 RMS 0.002838208 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 --- -0.08230 0.00169 0.00528 0.00551 0.00635 Eigenvalues --- 0.01048 0.01289 0.01376 0.01964 0.02118 Eigenvalues --- 0.02241 0.02342 0.02354 0.02637 0.02745 Eigenvalues --- 0.02885 0.03032 0.03622 0.03883 0.03955 Eigenvalues --- 0.04078 0.04171 0.04229 0.04299 0.04694 Eigenvalues --- 0.05209 0.07603 0.07964 0.08782 0.09797 Eigenvalues --- 0.09958 0.10123 0.11125 0.12000 0.14123 Eigenvalues --- 0.15585 0.16330 0.17462 0.18911 0.22295 Eigenvalues --- 0.28295 0.28629 0.29553 0.31953 0.32228 Eigenvalues --- 0.32978 0.33088 0.34488 0.35273 0.37273 Eigenvalues --- 0.37704 0.38015 0.40305 0.40635 0.41176 Eigenvalues --- 0.42280 0.44967 0.48001 0.56662 0.64287 Eigenvalues --- 0.83209 1.18843 1.195971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A41 A24 D84 1 0.64853 0.56606 -0.13378 -0.11835 -0.11742 R7 D48 D18 D73 D83 1 -0.11069 0.10976 0.09302 0.09294 -0.09162 RFO step: Lambda0=2.703780802D-05 Lambda=-2.33672805D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04545915 RMS(Int)= 0.00084482 Iteration 2 RMS(Cart)= 0.00117918 RMS(Int)= 0.00037392 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00037392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66698 0.00033 0.00000 -0.00063 -0.00076 2.66623 R2 2.81409 -0.00035 0.00000 -0.00011 -0.00005 2.81403 R3 2.30377 0.00029 0.00000 0.00022 0.00022 2.30399 R4 2.66143 0.00035 0.00000 0.00092 0.00078 2.66221 R5 2.82368 -0.00045 0.00000 -0.00237 -0.00234 2.82134 R6 2.30372 0.00027 0.00000 0.00023 0.00023 2.30395 R7 2.63565 -0.00032 0.00000 0.00477 0.00501 2.64066 R8 2.07140 -0.00062 0.00000 -0.00322 -0.00322 2.06818 R9 4.25635 -0.00437 0.00000 -0.00371 -0.00369 4.25266 R10 2.06876 -0.00060 0.00000 -0.00281 -0.00281 2.06595 R11 4.45041 -0.00739 0.00000 -0.05886 -0.05883 4.39158 R12 2.61385 -0.00343 0.00000 -0.00757 -0.00738 2.60648 R13 2.66590 0.00103 0.00000 0.00291 0.00308 2.66898 R14 2.07829 0.00000 0.00000 0.00037 0.00037 2.07866 R15 2.83256 0.00068 0.00000 -0.00637 -0.00651 2.82605 R16 2.08233 -0.00021 0.00000 -0.00021 -0.00021 2.08212 R17 2.86335 0.00949 0.00000 0.01139 0.01115 2.87450 R18 2.11384 0.00228 0.00000 0.00241 0.00241 2.11625 R19 2.12107 0.00241 0.00000 0.00277 0.00277 2.12384 R20 2.82753 0.00056 0.00000 -0.00470 -0.00476 2.82277 R21 2.11377 0.00230 0.00000 0.00251 0.00251 2.11628 R22 2.12227 0.00236 0.00000 0.00229 0.00229 2.12456 R23 2.60625 -0.00265 0.00000 -0.00265 -0.00268 2.60357 R24 2.08052 -0.00021 0.00000 0.00009 0.00009 2.08061 R25 2.07825 0.00004 0.00000 0.00044 0.00044 2.07869 A1 1.89610 -0.00021 0.00000 0.00042 0.00057 1.89667 A2 2.02834 0.00000 0.00000 0.00024 0.00016 2.02850 A3 2.35874 0.00021 0.00000 -0.00066 -0.00074 2.35800 A4 1.88401 -0.00002 0.00000 0.00044 0.00037 1.88437 A5 1.89662 -0.00023 0.00000 0.00039 0.00051 1.89713 A6 2.03271 -0.00007 0.00000 -0.00103 -0.00110 2.03162 A7 2.35385 0.00029 0.00000 0.00063 0.00057 2.35441 A8 1.86947 0.00025 0.00000 -0.00007 -0.00015 1.86932 A9 2.07043 0.00171 0.00000 0.01604 0.01494 2.08537 A10 1.78717 -0.00218 0.00000 -0.00968 -0.00965 1.77752 A11 2.12423 0.00260 0.00000 0.02459 0.02393 2.14816 A12 1.87391 0.00066 0.00000 -0.00228 -0.00259 1.87132 A13 1.68407 -0.00494 0.00000 -0.04492 -0.04430 1.63977 A14 1.87493 0.00015 0.00000 -0.00109 -0.00123 1.87371 A15 2.08021 0.00167 0.00000 0.01490 0.01363 2.09384 A16 1.77577 -0.00261 0.00000 -0.01318 -0.01289 1.76287 A17 2.12681 0.00252 0.00000 0.02406 0.02374 2.15054 A18 1.84816 0.00134 0.00000 0.00857 0.00820 1.85636 A19 1.69312 -0.00512 0.00000 -0.05016 -0.04981 1.64332 A20 2.06292 0.00137 0.00000 0.00210 0.00158 2.06449 A21 2.11604 -0.00021 0.00000 0.00155 0.00178 2.11783 A22 2.10184 -0.00122 0.00000 -0.00449 -0.00428 2.09756 A23 1.90832 -0.00896 0.00000 -0.06808 -0.06862 1.83970 A24 1.54469 0.00407 0.00000 0.02465 0.02538 1.57007 A25 1.75222 -0.00105 0.00000 -0.01136 -0.01165 1.74057 A26 2.04103 0.00245 0.00000 0.02294 0.02307 2.06411 A27 2.08108 0.00118 0.00000 0.00706 0.00528 2.08637 A28 2.01626 0.00008 0.00000 0.00380 0.00342 2.01968 A29 1.98171 -0.00099 0.00000 0.00201 0.00152 1.98323 A30 1.93110 0.00048 0.00000 -0.00097 -0.00087 1.93023 A31 1.86292 -0.00002 0.00000 0.00062 0.00082 1.86374 A32 1.91208 0.00057 0.00000 0.00125 0.00143 1.91352 A33 1.90884 0.00057 0.00000 -0.00248 -0.00238 1.90646 A34 1.86278 -0.00061 0.00000 -0.00067 -0.00074 1.86204 A35 1.98396 -0.00108 0.00000 0.00002 -0.00040 1.98356 A36 1.91875 0.00052 0.00000 -0.00021 -0.00011 1.91864 A37 1.90436 0.00059 0.00000 -0.00134 -0.00119 1.90316 A38 1.92809 0.00047 0.00000 -0.00021 -0.00002 1.92807 A39 1.86388 0.00011 0.00000 0.00259 0.00266 1.86653 A40 1.85978 -0.00060 0.00000 -0.00086 -0.00092 1.85886 A41 1.49817 0.00447 0.00000 0.03355 0.03440 1.53257 A42 1.88189 -0.00837 0.00000 -0.05840 -0.05928 1.82261 A43 1.76154 -0.00132 0.00000 -0.01624 -0.01664 1.74490 A44 2.05167 0.00218 0.00000 0.01914 0.01943 2.07111 A45 2.02385 -0.00005 0.00000 0.00292 0.00276 2.02662 A46 2.09531 0.00085 0.00000 0.00181 0.00036 2.09567 A47 2.06208 0.00143 0.00000 0.00398 0.00325 2.06532 A48 2.10117 -0.00123 0.00000 -0.00464 -0.00431 2.09686 A49 2.11730 -0.00027 0.00000 -0.00008 0.00026 2.11756 D1 -0.07799 -0.00066 0.00000 0.00076 0.00063 -0.07736 D2 3.06147 -0.00099 0.00000 -0.00077 -0.00095 3.06052 D3 0.04583 0.00045 0.00000 -0.00027 -0.00019 0.04563 D4 -2.46737 -0.00631 0.00000 -0.05990 -0.06012 -2.52749 D5 1.98315 0.00089 0.00000 0.00332 0.00309 1.98625 D6 -3.09305 0.00086 0.00000 0.00166 0.00182 -3.09123 D7 0.67694 -0.00590 0.00000 -0.05796 -0.05811 0.61882 D8 -1.15572 0.00130 0.00000 0.00526 0.00511 -1.15062 D9 0.07998 0.00063 0.00000 -0.00093 -0.00081 0.07917 D10 -3.05764 0.00109 0.00000 0.00160 0.00176 -3.05588 D11 -0.05140 -0.00036 0.00000 0.00081 0.00073 -0.05066 D12 2.43775 0.00639 0.00000 0.06138 0.06150 2.49925 D13 -2.02007 -0.00025 0.00000 0.00749 0.00774 -2.01233 D14 3.08517 -0.00094 0.00000 -0.00239 -0.00252 3.08265 D15 -0.70887 0.00581 0.00000 0.05818 0.05825 -0.65062 D16 1.11650 -0.00083 0.00000 0.00429 0.00449 1.12099 D17 0.00324 -0.00005 0.00000 -0.00030 -0.00030 0.00293 D18 2.49604 0.00652 0.00000 0.05690 0.05718 2.55321 D19 -1.88398 0.00225 0.00000 0.01131 0.01122 -1.87276 D20 -2.46140 -0.00661 0.00000 -0.05883 -0.05920 -2.52060 D21 0.03140 -0.00003 0.00000 -0.00163 -0.00172 0.02968 D22 1.93457 -0.00430 0.00000 -0.04723 -0.04768 1.88689 D23 1.91209 -0.00213 0.00000 -0.01231 -0.01243 1.89966 D24 -1.87830 0.00445 0.00000 0.04489 0.04505 -1.83324 D25 0.02487 0.00018 0.00000 -0.00071 -0.00091 0.02396 D26 1.03296 -0.00353 0.00000 -0.03660 -0.03605 0.99691 D27 3.09440 -0.00076 0.00000 -0.01330 -0.01345 3.08094 D28 -1.16970 0.00004 0.00000 -0.00540 -0.00596 -1.17566 D29 -0.93241 -0.00311 0.00000 -0.03152 -0.03084 -0.96325 D30 1.12903 -0.00034 0.00000 -0.00822 -0.00825 1.12078 D31 -3.13507 0.00046 0.00000 -0.00031 -0.00075 -3.13582 D32 -3.13408 -0.00391 0.00000 -0.03686 -0.03623 3.11287 D33 -1.07264 -0.00114 0.00000 -0.01357 -0.01364 -1.08628 D34 0.94644 -0.00035 0.00000 -0.00566 -0.00615 0.94030 D35 -3.13898 0.00066 0.00000 0.01564 0.01593 -3.12305 D36 -1.08593 0.00369 0.00000 0.04168 0.04101 -1.04492 D37 1.12567 -0.00007 0.00000 0.00685 0.00746 1.13313 D38 -1.18139 0.00026 0.00000 0.01220 0.01225 -1.16914 D39 0.87165 0.00328 0.00000 0.03824 0.03734 0.90899 D40 3.08325 -0.00047 0.00000 0.00340 0.00378 3.08703 D41 1.01787 0.00125 0.00000 0.01960 0.01952 1.03739 D42 3.07092 0.00428 0.00000 0.04564 0.04460 3.11552 D43 -1.00066 0.00052 0.00000 0.01080 0.01104 -0.98962 D44 1.04733 0.00458 0.00000 0.04054 0.03982 1.08714 D45 -0.67136 0.00371 0.00000 0.03960 0.03986 -0.63150 D46 3.04669 -0.00300 0.00000 -0.02266 -0.02305 3.02365 D47 -2.02049 0.00565 0.00000 0.05369 0.05318 -1.96731 D48 2.54401 0.00478 0.00000 0.05275 0.05322 2.59723 D49 -0.02112 -0.00193 0.00000 -0.00951 -0.00969 -0.03081 D50 0.00223 -0.00003 0.00000 -0.00040 -0.00043 0.00180 D51 -3.06241 0.00086 0.00000 0.01037 0.01048 -3.05193 D52 3.07068 -0.00105 0.00000 -0.01318 -0.01337 3.05731 D53 0.00603 -0.00016 0.00000 -0.00241 -0.00246 0.00358 D54 -1.28426 0.00313 0.00000 0.01982 0.01994 -1.26432 D55 0.87406 0.00352 0.00000 0.02221 0.02229 0.89635 D56 2.89435 0.00303 0.00000 0.02128 0.02142 2.91577 D57 0.65301 -0.00445 0.00000 -0.04039 -0.04054 0.61248 D58 2.81133 -0.00406 0.00000 -0.03800 -0.03819 2.77314 D59 -1.45156 -0.00455 0.00000 -0.03894 -0.03905 -1.49061 D60 -3.04371 0.00234 0.00000 0.02033 0.02029 -3.02342 D61 -0.88539 0.00273 0.00000 0.02272 0.02265 -0.86275 D62 1.13490 0.00224 0.00000 0.02178 0.02178 1.15668 D63 -0.02362 0.00026 0.00000 0.00555 0.00545 -0.01818 D64 2.14789 0.00049 0.00000 0.00512 0.00503 2.15292 D65 -2.10164 0.00040 0.00000 0.00319 0.00317 -2.09847 D66 -2.19227 -0.00008 0.00000 0.00440 0.00437 -2.18790 D67 -0.02076 0.00014 0.00000 0.00397 0.00396 -0.01680 D68 2.01289 0.00005 0.00000 0.00204 0.00210 2.01499 D69 2.05486 0.00000 0.00000 0.00591 0.00581 2.06067 D70 -2.05682 0.00023 0.00000 0.00548 0.00540 -2.05142 D71 -0.02316 0.00014 0.00000 0.00355 0.00353 -0.01963 D72 1.26606 -0.00265 0.00000 -0.01289 -0.01304 1.25303 D73 -0.61804 0.00427 0.00000 0.03382 0.03387 -0.58417 D74 3.01378 -0.00197 0.00000 -0.01476 -0.01475 2.99903 D75 -0.90040 -0.00291 0.00000 -0.01246 -0.01257 -0.91297 D76 -2.78451 0.00402 0.00000 0.03425 0.03434 -2.75017 D77 0.84732 -0.00222 0.00000 -0.01433 -0.01429 0.83303 D78 -2.91613 -0.00249 0.00000 -0.01278 -0.01295 -2.92908 D79 1.48296 0.00443 0.00000 0.03393 0.03396 1.51691 D80 -1.16841 -0.00180 0.00000 -0.01465 -0.01467 -1.18307 D81 -0.99415 -0.00516 0.00000 -0.05210 -0.05155 -1.04570 D82 2.06975 -0.00610 0.00000 -0.06318 -0.06280 2.00694 D83 0.65852 -0.00366 0.00000 -0.03743 -0.03759 0.62093 D84 -2.56077 -0.00460 0.00000 -0.04851 -0.04885 -2.60962 D85 -2.99411 0.00259 0.00000 0.01381 0.01399 -2.98011 D86 0.06979 0.00165 0.00000 0.00273 0.00274 0.07253 Item Value Threshold Converged? Maximum Force 0.009486 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.262754 0.001800 NO RMS Displacement 0.045983 0.001200 NO Predicted change in Energy=-8.904127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281547 1.129751 -1.479939 2 8 0 -1.458658 -0.007997 -2.295302 3 6 0 -1.245806 -1.150581 -1.499150 4 6 0 -1.027072 -0.716345 -0.087549 5 6 0 -1.046993 0.680864 -0.079591 6 1 0 -1.425388 -1.324116 0.730830 7 1 0 -1.436792 1.269522 0.755121 8 8 0 -1.269926 -2.224877 -2.075123 9 8 0 -1.345363 2.210136 -2.041359 10 6 0 1.841553 -0.721493 -0.709661 11 6 0 1.101646 -1.354263 0.267362 12 6 0 1.057024 -0.740920 1.630553 13 6 0 1.070379 0.780065 1.615547 14 6 0 1.150305 1.365083 0.243451 15 6 0 1.865320 0.690616 -0.721971 16 1 0 2.335391 -1.289897 -1.511528 17 1 0 0.976643 -2.448355 0.230994 18 1 0 0.161523 -1.103838 2.196665 19 1 0 0.173855 1.175060 2.158110 20 1 0 1.022443 2.456418 0.173679 21 1 0 2.375082 1.227388 -1.535608 22 1 0 1.961461 -1.113637 2.183903 23 1 0 1.971657 1.144579 2.180176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410906 0.000000 3 C 2.280693 1.408780 0.000000 4 C 2.326280 2.358430 1.492991 0.000000 5 C 1.489123 2.356559 2.325697 1.397375 0.000000 6 H 3.306002 3.300113 2.243919 1.094434 2.195430 7 H 2.244801 3.307206 3.312871 2.195822 1.093255 8 O 3.407038 2.235767 1.219196 2.507008 3.532022 9 O 1.219220 2.235495 3.405630 3.533125 2.505240 10 C 3.711359 3.730244 3.215462 2.935312 3.272199 11 C 3.860440 3.864561 2.944925 2.250409 2.979727 12 C 4.317810 4.719975 3.907158 2.701099 3.061527 13 C 3.903315 4.723537 4.335141 3.088540 2.714148 14 C 2.989876 3.890668 3.886717 3.030326 2.323925 15 C 3.266516 3.743295 3.697719 3.278409 2.982333 16 H 4.351773 4.080732 3.583927 3.696326 4.168316 17 H 4.563940 4.274132 3.101112 2.667620 3.739462 18 H 4.537487 4.899348 3.954972 2.603948 3.134807 19 H 3.918628 4.888517 4.560657 3.172164 2.596537 20 H 3.130953 4.280779 4.577526 3.786182 2.738484 21 H 3.658356 4.098887 4.332078 4.177275 3.758892 22 H 5.382716 5.743076 4.883934 3.774740 4.170664 23 H 4.896937 5.755466 5.399747 4.194996 3.799187 6 7 8 9 10 6 H 0.000000 7 H 2.593777 0.000000 8 O 2.951086 4.499883 0.000000 9 O 4.492480 2.951850 4.435783 0.000000 10 C 3.620921 4.105761 3.715635 4.530375 0.000000 11 C 2.569360 3.683182 3.445222 4.901325 1.379288 12 C 2.704068 3.320749 4.620482 5.288018 2.468292 13 C 3.382182 2.695517 5.303559 4.610192 2.873321 14 C 3.755466 2.638941 4.911324 3.487525 2.395839 15 C 4.122928 3.663452 4.490088 3.789223 1.412363 16 H 4.378675 5.090942 3.766979 5.106750 1.099977 17 H 2.698796 4.463405 3.227257 5.679510 2.148244 18 H 2.171515 3.203982 4.642622 5.586947 3.378672 19 H 3.292505 2.138103 5.618214 4.584206 3.821288 20 H 4.538141 2.791887 5.676846 3.251700 3.398580 21 H 5.107885 4.447426 5.049286 3.881145 2.182883 22 H 3.691404 4.389646 5.460404 6.311529 2.922477 23 H 4.442406 3.696474 6.322077 5.473517 3.442428 11 12 13 14 15 11 C 0.000000 12 C 1.495483 0.000000 13 C 2.524666 1.521118 0.000000 14 C 2.719887 2.523490 1.493747 0.000000 15 C 2.396562 2.870019 2.470611 1.377749 0.000000 16 H 2.165807 3.436316 3.957726 3.396071 2.183300 17 H 1.101809 2.209199 3.514039 3.817410 3.398680 18 H 2.160730 1.119872 2.170901 3.299744 3.826412 19 H 3.291383 2.174692 1.119889 2.157656 3.374997 20 H 3.812655 3.513780 2.211659 1.101012 2.151903 21 H 3.396655 3.954250 3.439785 2.164276 1.099994 22 H 2.114311 1.123887 2.168678 3.250751 3.421795 23 H 3.264964 2.166506 1.124268 2.115218 2.939361 16 17 18 19 20 16 H 0.000000 17 H 2.494915 0.000000 18 H 4.302443 2.517143 0.000000 19 H 4.920822 4.181792 2.279258 0.000000 20 H 4.312613 4.905321 4.184385 2.509968 0.000000 21 H 2.517713 4.311334 4.925883 4.300196 2.502361 22 H 3.718481 2.562263 1.800010 2.904193 4.203338 23 H 4.437077 4.206963 2.886562 1.798196 2.578363 21 22 23 21 H 0.000000 22 H 4.414323 0.000000 23 H 3.738537 2.258243 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 1.550032 1.147986 -0.195872 2 8 0 2.263688 0.008851 0.232756 3 6 0 1.554650 -1.132695 -0.190091 4 6 0 0.391480 -0.694515 -1.017166 5 6 0 0.389983 0.702859 -1.016625 6 1 0 0.091194 -1.291861 -1.883648 7 1 0 0.063703 1.301740 -1.871078 8 8 0 1.989889 -2.209479 0.180776 9 8 0 1.987629 2.226285 0.167829 10 6 0 -1.175307 -0.746737 1.464468 11 6 0 -1.349158 -1.363035 0.242835 12 6 0 -2.294474 -0.741998 -0.735511 13 6 0 -2.303781 0.778508 -0.693344 14 6 0 -1.385246 1.355089 0.333851 15 6 0 -1.193072 0.664760 1.510586 16 1 0 -0.945514 -1.326786 2.370386 17 1 0 -1.227947 -2.455262 0.163268 18 1 0 -2.068080 -1.088238 -1.776173 19 1 0 -2.065179 1.189975 -1.707205 20 1 0 -1.253507 2.447873 0.307447 21 1 0 -0.973782 1.189439 2.452186 22 1 0 -3.320439 -1.125609 -0.483797 23 1 0 -3.340737 1.132138 -0.441064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185162 0.8015516 0.6281736 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 463.0341731384 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) = -0.420321674857E-01 A.U. after 15 cycles Convg = 0.4842D-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 0.006877717 -0.000282501 -0.000349625 2 8 0.002607035 0.000039992 -0.000666142 3 6 0.006687857 0.000459341 -0.000228975 4 6 -0.014796517 0.010613108 -0.005298300 5 6 -0.012178560 -0.010352633 -0.004409750 6 1 0.011272676 -0.005153670 0.001136202 7 1 0.011178011 0.005599178 0.000776519 8 8 -0.001920680 -0.000419810 0.000103773 9 8 -0.001768444 0.000401615 0.000098354 10 6 -0.003899291 0.000223102 -0.000960963 11 6 0.014603246 -0.004559682 0.010519036 12 6 -0.004746773 -0.000097710 -0.002772668 13 6 -0.003998691 0.000544030 -0.002850146 14 6 0.011083281 0.002102034 0.009055732 15 6 -0.004699060 0.000834148 -0.000789792 16 1 -0.003693480 0.000639070 -0.002749872 17 1 -0.005289127 0.000590232 -0.000985686 18 1 -0.000550491 -0.001125157 0.001031961 19 1 -0.000550184 0.000825215 0.001242658 20 1 -0.004485890 -0.000560713 -0.000720779 21 1 -0.003776711 -0.000561416 -0.002748259 22 1 0.001000278 -0.000443293 0.000926760 23 1 0.001043798 0.000685521 0.000639964 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796517 RMS 0.005114180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006919048 RMS 0.002114130 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 --- -0.08279 0.00169 0.00527 0.00550 0.00632 Eigenvalues --- 0.01047 0.01282 0.01421 0.01975 0.02093 Eigenvalues --- 0.02232 0.02332 0.02343 0.02615 0.02816 Eigenvalues --- 0.02869 0.03072 0.03583 0.03850 0.03948 Eigenvalues --- 0.04055 0.04149 0.04257 0.04272 0.04660 Eigenvalues --- 0.05166 0.07584 0.07890 0.08781 0.09793 Eigenvalues --- 0.09957 0.10106 0.11141 0.11942 0.14086 Eigenvalues --- 0.15537 0.16261 0.17340 0.18910 0.22181 Eigenvalues --- 0.28202 0.28638 0.29551 0.31889 0.32200 Eigenvalues --- 0.32974 0.33087 0.34402 0.35257 0.37262 Eigenvalues --- 0.37678 0.38015 0.40304 0.40631 0.41171 Eigenvalues --- 0.42275 0.44963 0.47982 0.56647 0.64063 Eigenvalues --- 0.83212 1.18843 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: R11 R9 D84 A41 D48 1 0.63455 0.56414 -0.12656 -0.12582 0.12010 R7 A24 D18 D73 D83 1 -0.11229 -0.11194 0.10435 0.09945 -0.09935 RFO step: Lambda0=7.112702811D-05 Lambda=-1.56768011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.04722237 RMS(Int)= 0.00078839 Iteration 2 RMS(Cart)= 0.00106281 RMS(Int)= 0.00033285 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00033285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 -0.00024 0.00000 -0.00015 -0.00020 2.66603 R2 2.81403 -0.00034 0.00000 0.00189 0.00192 2.81596 R3 2.30399 0.00040 0.00000 0.00023 0.00023 2.30422 R4 2.66221 -0.00024 0.00000 0.00156 0.00150 2.66371 R5 2.82134 -0.00037 0.00000 -0.00061 -0.00061 2.82074 R6 2.30395 0.00036 0.00000 0.00023 0.00023 2.30418 R7 2.64066 -0.00451 0.00000 -0.01765 -0.01744 2.62322 R8 2.06818 -0.00039 0.00000 -0.00148 -0.00148 2.06671 R9 4.25266 -0.00185 0.00000 -0.02021 -0.02013 4.23253 R10 2.06595 -0.00038 0.00000 -0.00080 -0.00080 2.06515 R11 4.39158 -0.00422 0.00000 -0.08729 -0.08728 4.30430 R12 2.60648 -0.00118 0.00000 0.00360 0.00376 2.61024 R13 2.66898 -0.00009 0.00000 -0.00218 -0.00223 2.66675 R14 2.07866 0.00002 0.00000 -0.00001 -0.00001 2.07864 R15 2.82605 0.00028 0.00000 -0.00452 -0.00461 2.82144 R16 2.08212 0.00005 0.00000 -0.00013 -0.00013 2.08199 R17 2.87450 0.00415 0.00000 0.00581 0.00571 2.88021 R18 2.11625 0.00133 0.00000 0.00181 0.00181 2.11807 R19 2.12384 0.00141 0.00000 0.00152 0.00152 2.12536 R20 2.82277 0.00024 0.00000 -0.00209 -0.00208 2.82069 R21 2.11628 0.00133 0.00000 0.00192 0.00192 2.11820 R22 2.12456 0.00138 0.00000 0.00104 0.00104 2.12560 R23 2.60357 -0.00200 0.00000 0.00072 0.00051 2.60408 R24 2.08061 0.00001 0.00000 0.00067 0.00067 2.08128 R25 2.07869 0.00001 0.00000 0.00034 0.00034 2.07902 A1 1.89667 -0.00008 0.00000 -0.00150 -0.00142 1.89525 A2 2.02850 0.00000 0.00000 0.00184 0.00180 2.03030 A3 2.35800 0.00008 0.00000 -0.00034 -0.00038 2.35762 A4 1.88437 -0.00094 0.00000 -0.00209 -0.00212 1.88226 A5 1.89713 -0.00007 0.00000 -0.00126 -0.00122 1.89591 A6 2.03162 -0.00005 0.00000 0.00036 0.00034 2.03195 A7 2.35441 0.00012 0.00000 0.00090 0.00088 2.35530 A8 1.86932 0.00053 0.00000 0.00315 0.00313 1.87245 A9 2.08537 0.00096 0.00000 0.00711 0.00603 2.09140 A10 1.77752 -0.00182 0.00000 -0.00844 -0.00848 1.76904 A11 2.14816 0.00177 0.00000 0.02500 0.02435 2.17251 A12 1.87132 0.00067 0.00000 0.00091 0.00073 1.87206 A13 1.63977 -0.00391 0.00000 -0.04635 -0.04584 1.59392 A14 1.87371 0.00053 0.00000 0.00247 0.00236 1.87607 A15 2.09384 0.00087 0.00000 0.00469 0.00349 2.09734 A16 1.76287 -0.00216 0.00000 -0.00986 -0.00959 1.75328 A17 2.15054 0.00168 0.00000 0.02449 0.02427 2.17482 A18 1.85636 0.00122 0.00000 0.01293 0.01261 1.86897 A19 1.64332 -0.00404 0.00000 -0.05273 -0.05256 1.59076 A20 2.06449 0.00059 0.00000 0.00083 0.00050 2.06499 A21 2.11783 0.00003 0.00000 -0.00107 -0.00096 2.11686 A22 2.09756 -0.00070 0.00000 -0.00101 -0.00094 2.09663 A23 1.83970 -0.00692 0.00000 -0.07017 -0.07047 1.76923 A24 1.57007 0.00297 0.00000 0.02792 0.02822 1.59829 A25 1.74057 -0.00075 0.00000 -0.00640 -0.00653 1.73404 A26 2.06411 0.00177 0.00000 0.01724 0.01750 2.08161 A27 2.08637 0.00073 0.00000 0.00585 0.00429 2.09065 A28 2.01968 0.00005 0.00000 0.00335 0.00309 2.02277 A29 1.98323 -0.00064 0.00000 0.00128 0.00079 1.98402 A30 1.93023 0.00027 0.00000 -0.00345 -0.00334 1.92689 A31 1.86374 0.00009 0.00000 0.00290 0.00309 1.86683 A32 1.91352 0.00029 0.00000 0.00075 0.00091 1.91443 A33 1.90646 0.00038 0.00000 -0.00132 -0.00120 1.90526 A34 1.86204 -0.00039 0.00000 -0.00018 -0.00026 1.86178 A35 1.98356 -0.00045 0.00000 0.00038 0.00000 1.98356 A36 1.91864 0.00010 0.00000 -0.00129 -0.00122 1.91742 A37 1.90316 0.00042 0.00000 -0.00003 0.00012 1.90328 A38 1.92807 0.00025 0.00000 -0.00281 -0.00264 1.92543 A39 1.86653 0.00003 0.00000 0.00376 0.00382 1.87035 A40 1.85886 -0.00033 0.00000 0.00016 0.00011 1.85896 A41 1.53257 0.00323 0.00000 0.04031 0.04084 1.57341 A42 1.82261 -0.00633 0.00000 -0.05965 -0.06042 1.76218 A43 1.74490 -0.00097 0.00000 -0.01285 -0.01304 1.73186 A44 2.07111 0.00176 0.00000 0.01527 0.01578 2.08689 A45 2.02662 -0.00008 0.00000 0.00028 0.00020 2.02682 A46 2.09567 0.00034 0.00000 0.00112 -0.00009 2.09558 A47 2.06532 0.00078 0.00000 0.00241 0.00174 2.06706 A48 2.09686 -0.00075 0.00000 -0.00178 -0.00150 2.09537 A49 2.11756 -0.00010 0.00000 -0.00158 -0.00127 2.11629 D1 -0.07736 -0.00028 0.00000 0.00847 0.00841 -0.06895 D2 3.06052 -0.00048 0.00000 0.00806 0.00796 3.06848 D3 0.04563 0.00022 0.00000 -0.00481 -0.00478 0.04085 D4 -2.52749 -0.00506 0.00000 -0.06165 -0.06164 -2.58913 D5 1.98625 0.00085 0.00000 0.00615 0.00589 1.99214 D6 -3.09123 0.00047 0.00000 -0.00429 -0.00421 -3.09545 D7 0.61882 -0.00481 0.00000 -0.06113 -0.06107 0.55776 D8 -1.15062 0.00109 0.00000 0.00668 0.00646 -1.14416 D9 0.07917 0.00027 0.00000 -0.00871 -0.00866 0.07051 D10 -3.05588 0.00053 0.00000 -0.00812 -0.00805 -3.06393 D11 -0.05066 -0.00020 0.00000 0.00552 0.00551 -0.04515 D12 2.49925 0.00512 0.00000 0.06521 0.06511 2.56436 D13 -2.01233 -0.00036 0.00000 0.00694 0.00716 -2.00517 D14 3.08265 -0.00053 0.00000 0.00477 0.00474 3.08739 D15 -0.65062 0.00479 0.00000 0.06446 0.06434 -0.58628 D16 1.12099 -0.00069 0.00000 0.00618 0.00639 1.12737 D17 0.00293 -0.00001 0.00000 -0.00040 -0.00041 0.00252 D18 2.55321 0.00514 0.00000 0.05039 0.05076 2.60397 D19 -1.87276 0.00169 0.00000 0.00425 0.00409 -1.86868 D20 -2.52060 -0.00521 0.00000 -0.05483 -0.05529 -2.57589 D21 0.02968 -0.00006 0.00000 -0.00405 -0.00412 0.02556 D22 1.88689 -0.00351 0.00000 -0.05019 -0.05079 1.83609 D23 1.89966 -0.00155 0.00000 -0.00819 -0.00834 1.89132 D24 -1.83324 0.00360 0.00000 0.04259 0.04282 -1.79042 D25 0.02396 0.00015 0.00000 -0.00355 -0.00385 0.02012 D26 0.99691 -0.00221 0.00000 -0.02360 -0.02330 0.97362 D27 3.08094 -0.00049 0.00000 -0.00753 -0.00785 3.07309 D28 -1.17566 0.00006 0.00000 0.00067 0.00013 -1.17553 D29 -0.96325 -0.00227 0.00000 -0.02385 -0.02345 -0.98670 D30 1.12078 -0.00055 0.00000 -0.00778 -0.00800 1.11278 D31 -3.13582 0.00000 0.00000 0.00042 -0.00002 -3.13585 D32 3.11287 -0.00271 0.00000 -0.03125 -0.03080 3.08207 D33 -1.08628 -0.00099 0.00000 -0.01518 -0.01536 -1.10164 D34 0.94030 -0.00043 0.00000 -0.00698 -0.00737 0.93292 D35 -3.12305 0.00040 0.00000 0.01451 0.01495 -3.10809 D36 -1.04492 0.00249 0.00000 0.03543 0.03489 -1.01003 D37 1.13313 -0.00005 0.00000 0.00764 0.00823 1.14135 D38 -1.16914 0.00053 0.00000 0.01756 0.01781 -1.15133 D39 0.90899 0.00261 0.00000 0.03848 0.03775 0.94673 D40 3.08703 0.00008 0.00000 0.01069 0.01108 3.09812 D41 1.03739 0.00104 0.00000 0.02607 0.02611 1.06350 D42 3.11552 0.00312 0.00000 0.04699 0.04605 -3.12162 D43 -0.98962 0.00059 0.00000 0.01920 0.01938 -0.97024 D44 1.08714 0.00315 0.00000 0.03015 0.02938 1.11652 D45 -0.63150 0.00302 0.00000 0.03174 0.03187 -0.59963 D46 3.02365 -0.00235 0.00000 -0.02489 -0.02525 2.99840 D47 -1.96731 0.00422 0.00000 0.04673 0.04620 -1.92112 D48 2.59723 0.00409 0.00000 0.04832 0.04870 2.64592 D49 -0.03081 -0.00128 0.00000 -0.00831 -0.00842 -0.03923 D50 0.00180 -0.00001 0.00000 0.00146 0.00145 0.00325 D51 -3.05193 0.00088 0.00000 0.01356 0.01378 -3.03814 D52 3.05731 -0.00103 0.00000 -0.01492 -0.01517 3.04213 D53 0.00358 -0.00014 0.00000 -0.00282 -0.00284 0.00074 D54 -1.26432 0.00256 0.00000 0.02705 0.02719 -1.23713 D55 0.89635 0.00268 0.00000 0.02631 0.02639 0.92273 D56 2.91577 0.00241 0.00000 0.02594 0.02609 2.94186 D57 0.61248 -0.00341 0.00000 -0.03484 -0.03492 0.57756 D58 2.77314 -0.00329 0.00000 -0.03558 -0.03573 2.73742 D59 -1.49061 -0.00356 0.00000 -0.03595 -0.03603 -1.52664 D60 -3.02342 0.00194 0.00000 0.02019 0.02018 -3.00324 D61 -0.86275 0.00206 0.00000 0.01945 0.01937 -0.84338 D62 1.15668 0.00179 0.00000 0.01908 0.01907 1.17575 D63 -0.01818 0.00018 0.00000 0.00685 0.00676 -0.01142 D64 2.15292 0.00025 0.00000 0.00242 0.00233 2.15525 D65 -2.09847 0.00015 0.00000 0.00187 0.00184 -2.09664 D66 -2.18790 0.00007 0.00000 0.00987 0.00987 -2.17803 D67 -0.01680 0.00014 0.00000 0.00545 0.00544 -0.01136 D68 2.01499 0.00003 0.00000 0.00489 0.00495 2.01994 D69 2.06067 0.00015 0.00000 0.01042 0.01035 2.07102 D70 -2.05142 0.00022 0.00000 0.00600 0.00592 -2.04550 D71 -0.01963 0.00012 0.00000 0.00544 0.00542 -0.01420 D72 1.25303 -0.00220 0.00000 -0.01914 -0.01932 1.23370 D73 -0.58417 0.00306 0.00000 0.02506 0.02507 -0.55910 D74 2.99903 -0.00170 0.00000 -0.01365 -0.01364 2.98539 D75 -0.91297 -0.00218 0.00000 -0.01552 -0.01565 -0.92863 D76 -2.75017 0.00307 0.00000 0.02868 0.02874 -2.72143 D77 0.83303 -0.00169 0.00000 -0.01003 -0.00997 0.82306 D78 -2.92908 -0.00193 0.00000 -0.01636 -0.01654 -2.94562 D79 1.51691 0.00333 0.00000 0.02783 0.02785 1.54476 D80 -1.18307 -0.00143 0.00000 -0.01087 -0.01087 -1.19394 D81 -1.04570 -0.00369 0.00000 -0.04919 -0.04852 -1.09421 D82 2.00694 -0.00462 0.00000 -0.06145 -0.06101 1.94593 D83 0.62093 -0.00296 0.00000 -0.03106 -0.03111 0.58982 D84 -2.60962 -0.00390 0.00000 -0.04332 -0.04360 -2.65322 D85 -2.98011 0.00191 0.00000 0.00920 0.00944 -2.97067 D86 0.07253 0.00097 0.00000 -0.00306 -0.00305 0.06947 Item Value Threshold Converged? Maximum Force 0.006919 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.279356 0.001800 NO RMS Displacement 0.047642 0.001200 NO Predicted change in Energy=-6.394942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217643 1.130288 -1.500891 2 8 0 -1.374931 -0.007477 -2.320106 3 6 0 -1.198829 -1.149099 -1.512276 4 6 0 -1.014879 -0.708633 -0.097986 5 6 0 -1.024493 0.679475 -0.093773 6 1 0 -1.387715 -1.332780 0.719027 7 1 0 -1.384034 1.295168 0.734437 8 8 0 -1.219347 -2.226252 -2.083294 9 8 0 -1.261317 2.211521 -2.062868 10 6 0 1.769732 -0.719709 -0.722484 11 6 0 1.091510 -1.359846 0.296422 12 6 0 1.070097 -0.746074 1.657306 13 6 0 1.076200 0.777972 1.641514 14 6 0 1.118018 1.362384 0.268668 15 6 0 1.780557 0.691366 -0.736177 16 1 0 2.208182 -1.283342 -1.559151 17 1 0 0.951281 -2.451981 0.258879 18 1 0 0.184944 -1.114156 2.238068 19 1 0 0.188484 1.168172 2.203770 20 1 0 0.970124 2.451646 0.200510 21 1 0 2.227253 1.230759 -1.584644 22 1 0 1.985736 -1.113365 2.197336 23 1 0 1.987806 1.147129 2.187325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410802 0.000000 3 C 2.279493 1.409575 0.000000 4 C 2.321828 2.357769 1.492670 0.000000 5 C 1.490141 2.356113 2.320824 1.388148 0.000000 6 H 3.320191 3.315557 2.246805 1.093653 2.200397 7 H 2.247568 3.320723 3.325126 2.201005 1.092831 8 O 3.406692 2.236794 1.219319 2.507273 3.526954 9 O 1.219341 2.236746 3.405999 3.528285 2.506110 10 C 3.599002 3.598413 3.101693 2.853801 3.187584 11 C 3.842303 3.841673 2.925997 2.239757 2.964549 12 C 4.327666 4.726890 3.918763 2.725725 3.079899 13 C 3.906475 4.724341 4.340017 3.099752 2.726506 14 C 2.939476 3.846175 3.853192 2.995462 2.277736 15 C 3.125163 3.599211 3.586974 3.190885 2.877696 16 H 4.191096 3.878864 3.409977 3.585166 4.055881 17 H 4.542430 4.247120 3.075299 2.651867 3.719417 18 H 4.580894 4.943166 3.997640 2.657286 3.180775 19 H 3.962719 4.928679 4.593842 3.204459 2.643642 20 H 3.070355 4.230848 4.539092 3.743888 2.684342 21 H 3.447379 3.879416 4.172170 4.059903 3.619457 22 H 5.382610 5.737974 4.889166 3.799473 4.186279 23 H 4.886525 5.740910 5.395771 4.205070 3.807369 6 7 8 9 10 6 H 0.000000 7 H 2.627996 0.000000 8 O 2.946123 4.512995 0.000000 9 O 4.507437 2.946130 4.438018 0.000000 10 C 3.524668 4.016042 3.613319 4.424478 0.000000 11 C 2.515131 3.656402 3.428377 4.884333 1.381279 12 C 2.695446 3.322818 4.628668 5.293634 2.480642 13 C 3.373000 2.672645 5.307456 4.608850 2.883144 14 C 3.707483 2.545923 4.886032 3.437780 2.396294 15 C 4.031468 3.541458 4.396208 3.650203 1.411183 16 H 4.257114 4.981293 3.593294 4.950276 1.099969 17 H 2.633486 4.440831 3.201305 5.659890 2.152604 18 H 2.197393 3.244602 4.677922 5.625820 3.381126 19 H 3.308115 2.155895 5.646505 4.625441 3.824579 20 H 4.488892 2.676674 5.647324 3.187455 3.398350 21 H 4.994660 4.292282 4.906998 3.655232 2.181048 22 H 3.689676 4.392772 5.462130 6.304566 2.954144 23 H 4.438467 3.674521 6.316938 5.454711 3.464048 11 12 13 14 15 11 C 0.000000 12 C 1.493043 0.000000 13 C 2.525821 1.524140 0.000000 14 C 2.722500 2.525115 1.492646 0.000000 15 C 2.397607 2.880928 2.481337 1.378019 0.000000 16 H 2.167017 3.453909 3.971732 3.395475 2.181656 17 H 1.101741 2.209034 3.515662 3.818020 3.399774 18 H 2.156899 1.120832 2.174939 3.298850 3.827796 19 H 3.293069 2.177201 1.120905 2.155544 3.377178 20 H 3.814630 3.515347 2.211092 1.101367 2.152386 21 H 3.396992 3.969524 3.455147 2.163908 1.100172 22 H 2.115151 1.124690 2.171024 3.256075 3.450311 23 H 3.265544 2.169638 1.124817 2.117571 2.966064 16 17 18 19 20 16 H 0.000000 17 H 2.500150 0.000000 18 H 4.305925 2.508832 0.000000 19 H 4.924295 4.179709 2.282588 0.000000 20 H 4.310374 4.904010 4.181279 2.504260 0.000000 21 H 2.514302 4.311526 4.927756 4.302625 2.501542 22 H 3.766904 2.572859 1.801252 2.904404 4.210472 23 H 4.471223 4.212704 2.892455 1.799521 2.585512 21 22 23 21 H 0.000000 22 H 4.456076 0.000000 23 H 3.780487 2.260516 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 1.521450 1.145506 -0.218936 2 8 0 2.241076 0.008645 0.205384 3 6 0 1.530596 -1.133965 -0.214808 4 6 0 0.355912 -0.694148 -1.023970 5 6 0 0.351123 0.693991 -1.023292 6 1 0 0.003897 -1.314029 -1.853374 7 1 0 -0.025364 1.313775 -1.840853 8 8 0 1.974068 -2.211330 0.144855 9 8 0 1.961134 2.226657 0.134027 10 6 0 -1.049245 -0.732467 1.459625 11 6 0 -1.345976 -1.365241 0.268206 12 6 0 -2.344287 -0.750198 -0.656063 13 6 0 -2.345583 0.773706 -0.629267 14 6 0 -1.359098 1.356585 0.327336 15 6 0 -1.054604 0.678428 1.487648 16 1 0 -0.719734 -1.300957 2.341766 17 1 0 -1.217668 -2.456009 0.181056 18 1 0 -2.178890 -1.109295 -1.704852 19 1 0 -2.169179 1.172865 -1.661731 20 1 0 -1.215701 2.447162 0.271755 21 1 0 -0.728326 1.212823 2.392271 22 1 0 -3.356901 -1.125829 -0.342307 23 1 0 -3.364084 1.134531 -0.316738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2313060 0.8197036 0.6354760 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 464.7769351286 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) = -0.481477931718E-01 A.U. after 15 cycles Convg = 0.3932D-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 0.004928573 -0.000533860 -0.000710356 2 8 0.002351833 0.000010429 -0.000330028 3 6 0.005026003 0.000456372 -0.000602399 4 6 -0.013047569 -0.000969787 -0.003608507 5 6 -0.011631088 0.001417552 -0.003010030 6 1 0.008434995 -0.003810830 0.000945223 7 1 0.008072223 0.003980235 0.000618318 8 8 -0.001791115 -0.000246461 0.000075627 9 8 -0.001626364 0.000254388 0.000063356 10 6 -0.003318504 -0.001185856 0.001932651 11 6 0.013635100 -0.002712827 0.005108360 12 6 -0.003627584 0.001620705 -0.002364957 13 6 -0.003012130 -0.001331632 -0.002422922 14 6 0.009907832 0.002528599 0.006542311 15 6 -0.002140504 0.000483109 0.000212775 16 1 -0.003036204 0.000436652 -0.001929341 17 1 -0.003659573 0.000419170 -0.000528221 18 1 -0.000272381 -0.000676537 0.000632006 19 1 -0.000217932 0.000486820 0.000819060 20 1 -0.003070367 -0.000334193 -0.000232635 21 1 -0.003117323 -0.000475345 -0.002009781 22 1 0.000565100 -0.000220045 0.000551671 23 1 0.000646978 0.000403343 0.000247818 ------------------------------------------------------------------- Cartesian Forces: Max 0.013635100 RMS 0.003883524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003865616 RMS 0.001440510 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 --- -0.08267 0.00169 0.00537 0.00598 0.00634 Eigenvalues --- 0.01047 0.01273 0.01416 0.01900 0.02065 Eigenvalues --- 0.02225 0.02323 0.02332 0.02703 0.02749 Eigenvalues --- 0.02901 0.03055 0.03540 0.03822 0.03936 Eigenvalues --- 0.04031 0.04127 0.04194 0.04236 0.04615 Eigenvalues --- 0.05129 0.07565 0.07859 0.08780 0.09788 Eigenvalues --- 0.09945 0.10083 0.11148 0.11875 0.14044 Eigenvalues --- 0.15754 0.16185 0.17203 0.19150 0.22014 Eigenvalues --- 0.28114 0.28710 0.29552 0.31828 0.32176 Eigenvalues --- 0.32982 0.33086 0.34369 0.35240 0.37255 Eigenvalues --- 0.37653 0.38017 0.40304 0.40627 0.41167 Eigenvalues --- 0.42267 0.44960 0.47965 0.56654 0.63816 Eigenvalues --- 0.83145 1.18843 1.195901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D84 D48 D18 1 0.60810 0.55935 -0.13970 0.13526 0.12035 R7 D4 A41 D20 D83 1 -0.11432 -0.11225 -0.11221 -0.11191 -0.10940 RFO step: Lambda0=3.767523129D-04 Lambda=-8.23130050D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04701929 RMS(Int)= 0.00073795 Iteration 2 RMS(Cart)= 0.00097726 RMS(Int)= 0.00028881 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00028881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66603 0.00042 0.00000 -0.00219 -0.00223 2.66380 R2 2.81596 -0.00006 0.00000 -0.00197 -0.00194 2.81402 R3 2.30422 0.00025 0.00000 0.00114 0.00114 2.30536 R4 2.66371 0.00040 0.00000 -0.00155 -0.00161 2.66210 R5 2.82074 -0.00013 0.00000 -0.00425 -0.00425 2.81649 R6 2.30418 0.00021 0.00000 0.00106 0.00106 2.30524 R7 2.62322 0.00376 0.00000 0.04115 0.04132 2.66454 R8 2.06671 0.00001 0.00000 -0.00254 -0.00254 2.06417 R9 4.23253 0.00067 0.00000 -0.06515 -0.06514 4.16739 R10 2.06515 0.00006 0.00000 -0.00204 -0.00204 2.06312 R11 4.30430 -0.00056 0.00000 -0.09153 -0.09147 4.21283 R12 2.61024 -0.00311 0.00000 -0.00182 -0.00170 2.60853 R13 2.66675 0.00047 0.00000 -0.00594 -0.00588 2.66087 R14 2.07864 0.00003 0.00000 0.00069 0.00069 2.07933 R15 2.82144 0.00019 0.00000 -0.00249 -0.00261 2.81884 R16 2.08199 0.00007 0.00000 0.00085 0.00085 2.08283 R17 2.88021 0.00209 0.00000 -0.00157 -0.00175 2.87846 R18 2.11807 0.00076 0.00000 0.00144 0.00144 2.11951 R19 2.12536 0.00080 0.00000 0.00094 0.00094 2.12630 R20 2.82069 -0.00025 0.00000 -0.00443 -0.00446 2.81624 R21 2.11820 0.00075 0.00000 0.00165 0.00165 2.11985 R22 2.12560 0.00078 0.00000 0.00088 0.00088 2.12647 R23 2.60408 -0.00113 0.00000 0.00771 0.00765 2.61173 R24 2.08128 0.00010 0.00000 0.00069 0.00069 2.08198 R25 2.07902 0.00005 0.00000 0.00018 0.00018 2.07920 A1 1.89525 -0.00004 0.00000 0.00654 0.00656 1.90181 A2 2.03030 -0.00006 0.00000 -0.00256 -0.00257 2.02773 A3 2.35762 0.00010 0.00000 -0.00397 -0.00398 2.35364 A4 1.88226 0.00077 0.00000 0.00357 0.00346 1.88571 A5 1.89591 -0.00007 0.00000 0.00537 0.00533 1.90124 A6 2.03195 -0.00009 0.00000 -0.00275 -0.00273 2.02922 A7 2.35530 0.00015 0.00000 -0.00260 -0.00258 2.35272 A8 1.87245 -0.00029 0.00000 -0.00510 -0.00516 1.86729 A9 2.09140 0.00080 0.00000 0.01470 0.01427 2.10567 A10 1.76904 -0.00052 0.00000 0.00319 0.00328 1.77232 A11 2.17251 0.00152 0.00000 0.01462 0.01416 2.18667 A12 1.87206 -0.00021 0.00000 -0.00027 -0.00058 1.87147 A13 1.59392 -0.00266 0.00000 -0.04123 -0.04082 1.55311 A14 1.87607 -0.00040 0.00000 -0.00855 -0.00866 1.86741 A15 2.09734 0.00073 0.00000 0.01402 0.01373 2.11107 A16 1.75328 -0.00039 0.00000 0.00687 0.00716 1.76044 A17 2.17482 0.00158 0.00000 0.01446 0.01420 2.18902 A18 1.86897 -0.00021 0.00000 0.00070 0.00037 1.86934 A19 1.59076 -0.00269 0.00000 -0.03944 -0.03921 1.55155 A20 2.06499 0.00095 0.00000 0.00084 0.00041 2.06540 A21 2.11686 -0.00032 0.00000 -0.00189 -0.00172 2.11514 A22 2.09663 -0.00070 0.00000 -0.00043 -0.00031 2.09632 A23 1.76923 -0.00387 0.00000 -0.06352 -0.06400 1.70522 A24 1.59829 0.00183 0.00000 0.03739 0.03771 1.63600 A25 1.73404 -0.00110 0.00000 -0.01163 -0.01175 1.72229 A26 2.08161 0.00064 0.00000 0.01674 0.01724 2.09885 A27 2.09065 0.00033 0.00000 0.00179 0.00046 2.09112 A28 2.02277 0.00051 0.00000 -0.00020 -0.00034 2.02243 A29 1.98402 0.00009 0.00000 -0.00029 -0.00075 1.98327 A30 1.92689 0.00009 0.00000 -0.00333 -0.00323 1.92366 A31 1.86683 -0.00013 0.00000 0.00456 0.00474 1.87157 A32 1.91443 0.00026 0.00000 0.00130 0.00145 1.91588 A33 1.90526 -0.00016 0.00000 -0.00071 -0.00059 1.90467 A34 1.86178 -0.00017 0.00000 -0.00154 -0.00161 1.86018 A35 1.98356 -0.00008 0.00000 0.00045 0.00010 1.98366 A36 1.91742 0.00029 0.00000 -0.00077 -0.00070 1.91671 A37 1.90328 -0.00009 0.00000 0.00057 0.00071 1.90398 A38 1.92543 0.00008 0.00000 -0.00263 -0.00248 1.92295 A39 1.87035 -0.00005 0.00000 0.00239 0.00245 1.87280 A40 1.85896 -0.00017 0.00000 0.00010 0.00005 1.85901 A41 1.57341 0.00224 0.00000 0.04486 0.04530 1.61871 A42 1.76218 -0.00383 0.00000 -0.05905 -0.05975 1.70243 A43 1.73186 -0.00119 0.00000 -0.01290 -0.01312 1.71874 A44 2.08689 0.00035 0.00000 0.01332 0.01393 2.10082 A45 2.02682 0.00047 0.00000 0.00026 0.00017 2.02699 A46 2.09558 0.00039 0.00000 -0.00091 -0.00198 2.09360 A47 2.06706 0.00063 0.00000 -0.00121 -0.00183 2.06523 A48 2.09537 -0.00059 0.00000 0.00073 0.00093 2.09630 A49 2.11629 -0.00010 0.00000 -0.00129 -0.00107 2.11522 D1 -0.06895 -0.00029 0.00000 0.02166 0.02159 -0.04736 D2 3.06848 -0.00049 0.00000 0.02353 0.02344 3.09192 D3 0.04085 0.00017 0.00000 -0.01243 -0.01233 0.02852 D4 -2.58913 -0.00359 0.00000 -0.05050 -0.05054 -2.63967 D5 1.99214 -0.00035 0.00000 -0.01160 -0.01183 1.98031 D6 -3.09545 0.00042 0.00000 -0.01483 -0.01469 -3.11014 D7 0.55776 -0.00334 0.00000 -0.05289 -0.05290 0.50486 D8 -1.14416 -0.00010 0.00000 -0.01399 -0.01419 -1.15835 D9 0.07051 0.00028 0.00000 -0.02271 -0.02265 0.04786 D10 -3.06393 0.00045 0.00000 -0.02594 -0.02586 -3.08979 D11 -0.04515 -0.00013 0.00000 0.01529 0.01520 -0.02996 D12 2.56436 0.00365 0.00000 0.05885 0.05889 2.62325 D13 -2.00517 0.00041 0.00000 0.01602 0.01626 -1.98892 D14 3.08739 -0.00035 0.00000 0.01939 0.01926 3.10665 D15 -0.58628 0.00344 0.00000 0.06295 0.06295 -0.52333 D16 1.12737 0.00020 0.00000 0.02012 0.02032 1.14769 D17 0.00252 -0.00002 0.00000 -0.00168 -0.00168 0.00084 D18 2.60397 0.00359 0.00000 0.03788 0.03806 2.64203 D19 -1.86868 0.00068 0.00000 -0.00615 -0.00628 -1.87496 D20 -2.57589 -0.00371 0.00000 -0.04737 -0.04757 -2.62346 D21 0.02556 -0.00010 0.00000 -0.00781 -0.00783 0.01773 D22 1.83609 -0.00302 0.00000 -0.05184 -0.05216 1.78393 D23 1.89132 -0.00082 0.00000 -0.00038 -0.00043 1.89089 D24 -1.79042 0.00279 0.00000 0.03918 0.03930 -1.75112 D25 0.02012 -0.00013 0.00000 -0.00485 -0.00503 0.01509 D26 0.97362 -0.00179 0.00000 -0.03084 -0.03026 0.94336 D27 3.07309 -0.00125 0.00000 -0.01376 -0.01401 3.05909 D28 -1.17553 -0.00049 0.00000 -0.00787 -0.00832 -1.18385 D29 -0.98670 -0.00119 0.00000 -0.02645 -0.02574 -1.01244 D30 1.11278 -0.00065 0.00000 -0.00937 -0.00949 1.10329 D31 -3.13585 0.00011 0.00000 -0.00349 -0.00380 -3.13965 D32 3.08207 -0.00170 0.00000 -0.02543 -0.02489 3.05718 D33 -1.10164 -0.00116 0.00000 -0.00835 -0.00864 -1.11028 D34 0.93292 -0.00040 0.00000 -0.00247 -0.00295 0.92997 D35 -3.10809 0.00137 0.00000 0.02588 0.02609 -3.08200 D36 -1.01003 0.00180 0.00000 0.04281 0.04205 -0.96799 D37 1.14135 0.00059 0.00000 0.01850 0.01884 1.16019 D38 -1.15133 0.00071 0.00000 0.01954 0.01963 -1.13170 D39 0.94673 0.00113 0.00000 0.03648 0.03559 0.98232 D40 3.09812 -0.00008 0.00000 0.01216 0.01238 3.11049 D41 1.06350 0.00129 0.00000 0.01954 0.01985 1.08335 D42 -3.12162 0.00171 0.00000 0.03648 0.03580 -3.08582 D43 -0.97024 0.00050 0.00000 0.01216 0.01259 -0.95765 D44 1.11652 0.00243 0.00000 0.04060 0.03988 1.15640 D45 -0.59963 0.00239 0.00000 0.02950 0.02960 -0.57003 D46 2.99840 -0.00135 0.00000 -0.01516 -0.01542 2.98298 D47 -1.92112 0.00315 0.00000 0.05692 0.05641 -1.86471 D48 2.64592 0.00311 0.00000 0.04582 0.04612 2.69205 D49 -0.03923 -0.00064 0.00000 0.00117 0.00111 -0.03812 D50 0.00325 -0.00004 0.00000 -0.00300 -0.00303 0.00022 D51 -3.03814 0.00064 0.00000 0.01681 0.01698 -3.02116 D52 3.04213 -0.00072 0.00000 -0.01922 -0.01947 3.02267 D53 0.00074 -0.00004 0.00000 0.00059 0.00055 0.00129 D54 -1.23713 0.00080 0.00000 0.02115 0.02126 -1.21587 D55 0.92273 0.00128 0.00000 0.02007 0.02012 0.94285 D56 2.94186 0.00104 0.00000 0.01907 0.01918 2.96104 D57 0.57756 -0.00250 0.00000 -0.02777 -0.02782 0.54973 D58 2.73742 -0.00203 0.00000 -0.02886 -0.02897 2.70845 D59 -1.52664 -0.00226 0.00000 -0.02986 -0.02990 -1.55654 D60 -3.00324 0.00106 0.00000 0.01548 0.01546 -2.98778 D61 -0.84338 0.00153 0.00000 0.01440 0.01432 -0.82906 D62 1.17575 0.00130 0.00000 0.01340 0.01339 1.18913 D63 -0.01142 0.00020 0.00000 0.00340 0.00331 -0.00810 D64 2.15525 0.00047 0.00000 -0.00033 -0.00041 2.15484 D65 -2.09664 0.00038 0.00000 -0.00032 -0.00035 -2.09699 D66 -2.17803 -0.00018 0.00000 0.00698 0.00698 -2.17105 D67 -0.01136 0.00010 0.00000 0.00325 0.00325 -0.00811 D68 2.01994 0.00000 0.00000 0.00326 0.00331 2.02325 D69 2.07102 -0.00002 0.00000 0.00850 0.00843 2.07945 D70 -2.04550 0.00025 0.00000 0.00478 0.00470 -2.04080 D71 -0.01420 0.00016 0.00000 0.00478 0.00477 -0.00944 D72 1.23370 -0.00065 0.00000 -0.01779 -0.01795 1.21575 D73 -0.55910 0.00243 0.00000 0.02267 0.02267 -0.53643 D74 2.98539 -0.00081 0.00000 -0.00980 -0.00980 2.97559 D75 -0.92863 -0.00104 0.00000 -0.01507 -0.01518 -0.94380 D76 -2.72143 0.00204 0.00000 0.02540 0.02544 -2.69599 D77 0.82306 -0.00120 0.00000 -0.00708 -0.00702 0.81604 D78 -2.94562 -0.00085 0.00000 -0.01515 -0.01531 -2.96093 D79 1.54476 0.00223 0.00000 0.02532 0.02531 1.57007 D80 -1.19394 -0.00101 0.00000 -0.00716 -0.00715 -1.20109 D81 -1.09421 -0.00272 0.00000 -0.04541 -0.04487 -1.13908 D82 1.94593 -0.00343 0.00000 -0.06535 -0.06499 1.88093 D83 0.58982 -0.00226 0.00000 -0.02410 -0.02413 0.56569 D84 -2.65322 -0.00297 0.00000 -0.04404 -0.04426 -2.69748 D85 -2.97067 0.00114 0.00000 0.01011 0.01026 -2.96041 D86 0.06947 0.00042 0.00000 -0.00983 -0.00986 0.05961 Item Value Threshold Converged? Maximum Force 0.003866 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.270235 0.001800 NO RMS Displacement 0.047341 0.001200 NO Predicted change in Energy=-3.578766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159919 1.130101 -1.525049 2 8 0 -1.284766 -0.010238 -2.344244 3 6 0 -1.147195 -1.150577 -1.528646 4 6 0 -0.990595 -0.715660 -0.111722 5 6 0 -0.997813 0.694336 -0.110378 6 1 0 -1.339191 -1.349232 0.706941 7 1 0 -1.337570 1.324586 0.713805 8 8 0 -1.175065 -2.228639 -2.098829 9 8 0 -1.202426 2.208584 -2.093670 10 6 0 1.692625 -0.717054 -0.732221 11 6 0 1.073850 -1.358647 0.321779 12 6 0 1.082107 -0.747963 1.682683 13 6 0 1.085046 0.775181 1.668470 14 6 0 1.090167 1.360360 0.297887 15 6 0 1.701374 0.690930 -0.745377 16 1 0 2.069785 -1.279535 -1.599456 17 1 0 0.919565 -2.449361 0.284903 18 1 0 0.208679 -1.120128 2.279834 19 1 0 0.208417 1.162678 2.251355 20 1 0 0.928988 2.448371 0.234073 21 1 0 2.084251 1.232326 -1.623374 22 1 0 2.008358 -1.113612 2.206522 23 1 0 2.008063 1.146356 2.194327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409623 0.000000 3 C 2.280715 1.408722 0.000000 4 C 2.330879 2.359727 1.490420 0.000000 5 C 1.489115 2.359856 2.331846 1.410016 0.000000 6 H 3.340810 3.332505 2.252593 1.092310 2.227267 7 H 2.254296 3.337095 3.345334 2.228114 1.091754 8 O 3.407431 2.234629 1.219879 2.504342 3.539653 9 O 1.219943 2.234443 3.406796 3.538954 2.503649 10 C 3.489636 3.458766 2.981076 2.754031 3.101155 11 C 3.820257 3.806436 2.898346 2.205286 2.948438 12 C 4.340893 4.728897 3.929952 2.741719 3.101832 13 C 3.919745 4.725966 4.348907 3.114478 2.740280 14 C 2.904996 3.807847 3.827116 2.967694 2.229333 15 C 2.997959 3.459052 3.481236 3.102694 2.772877 16 H 4.030245 3.663173 3.220343 3.449237 3.940010 17 H 4.518045 4.209609 3.040937 2.609931 3.703433 18 H 4.627497 4.984408 4.042752 2.705807 3.234349 19 H 4.016794 4.972409 4.634354 3.248063 2.692975 20 H 3.032471 4.194423 4.513329 3.716917 2.628278 21 H 3.247269 3.662498 4.016148 3.941373 3.475300 22 H 5.384872 5.724646 4.889823 3.811343 4.204018 23 H 4.885707 5.725299 5.393707 4.216267 3.814613 6 7 8 9 10 6 H 0.000000 7 H 2.673827 0.000000 8 O 2.944934 4.534614 0.000000 9 O 4.529920 2.946460 4.437310 0.000000 10 C 3.415075 3.929549 3.517976 4.335229 0.000000 11 C 2.443604 3.628825 3.416701 4.872469 1.380377 12 C 2.678858 3.330018 4.646188 5.312353 2.491073 13 C 3.363717 2.661259 5.321990 4.630428 2.891233 14 C 3.662102 2.463366 4.874058 3.419796 2.395772 15 C 3.939102 3.430147 4.316204 3.543052 1.408073 16 H 4.116484 4.872647 3.417488 4.808179 1.100333 17 H 2.547622 4.418290 3.180939 5.644192 2.152452 18 H 2.218644 3.289370 4.724006 5.674422 3.381869 19 H 3.330165 2.186401 5.686753 4.686537 3.825962 20 H 4.448599 2.574941 5.634172 3.165250 3.396583 21 H 4.880037 4.144849 4.777811 3.460708 2.178901 22 H 3.675642 4.400937 5.469325 6.311716 2.982139 23 H 4.432198 3.662918 6.320924 5.460996 3.483745 11 12 13 14 15 11 C 0.000000 12 C 1.491664 0.000000 13 C 2.523276 1.523213 0.000000 14 C 2.719162 2.522450 1.490288 0.000000 15 C 2.394447 2.889529 2.492712 1.382068 0.000000 16 H 2.165477 3.468503 3.983831 3.395381 2.178970 17 H 1.102189 2.207932 3.512735 3.813561 3.396193 18 H 2.153924 1.121594 2.175771 3.295141 3.828834 19 H 3.290793 2.176528 1.121779 2.152347 3.381104 20 H 3.810783 3.512616 2.209392 1.101734 2.155110 21 H 3.393770 3.981941 3.470393 2.166989 1.100265 22 H 2.117924 1.125188 2.170148 3.256762 3.473373 23 H 3.264082 2.169704 1.125281 2.117738 2.990540 16 17 18 19 20 16 H 0.000000 17 H 2.498461 0.000000 18 H 4.305580 2.500394 0.000000 19 H 4.925225 4.173667 2.282984 0.000000 20 H 4.308194 4.898005 4.175903 2.498330 0.000000 21 H 2.512017 4.307300 4.928168 4.305476 2.502700 22 H 3.810088 2.581146 1.801184 2.902291 4.212282 23 H 4.503504 4.214250 2.895176 1.800623 2.588869 21 22 23 21 H 0.000000 22 H 4.491913 0.000000 23 H 3.819429 2.260000 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 1.497895 1.144833 -0.237320 2 8 0 2.213465 0.006935 0.187162 3 6 0 1.505774 -1.135867 -0.234351 4 6 0 0.315050 -0.704731 -1.020257 5 6 0 0.310439 0.705277 -1.021031 6 1 0 -0.086451 -1.337482 -1.814966 7 1 0 -0.108317 1.336245 -1.807447 8 8 0 1.967667 -2.212625 0.105284 9 8 0 1.955418 2.224664 0.098685 10 6 0 -0.927715 -0.723166 1.437360 11 6 0 -1.336746 -1.362553 0.284399 12 6 0 -2.390437 -0.754539 -0.578801 13 6 0 -2.390270 0.768574 -0.561358 14 6 0 -1.344677 1.356321 0.323089 15 6 0 -0.931413 0.684748 1.458128 16 1 0 -0.500265 -1.286540 2.280348 17 1 0 -1.203235 -2.452121 0.185221 18 1 0 -2.287126 -1.121902 -1.633478 19 1 0 -2.278375 1.160904 -1.606319 20 1 0 -1.198745 2.445522 0.244575 21 1 0 -0.505785 1.225207 2.316806 22 1 0 -3.383952 -1.127471 -0.204771 23 1 0 -3.387549 1.132465 -0.188163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478314 0.8353128 0.6399464 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4256242282 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) = -0.510064135657E-01 A.U. after 15 cycles Convg = 0.4057D-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 0.002739478 -0.000529346 0.001063557 2 8 0.001669171 0.000040798 -0.000188118 3 6 0.002893138 0.000845287 0.000987997 4 6 -0.008315327 0.015552682 -0.002032478 5 6 -0.007106139 -0.015590973 -0.002781522 6 1 0.004013365 -0.001787759 0.000319580 7 1 0.003915586 0.001878715 0.000016615 8 8 -0.001250070 -0.000501284 -0.000089646 9 8 -0.001148893 0.000471791 -0.000092166 10 6 0.001892007 0.003002035 -0.001396856 11 6 0.005762137 -0.004744492 0.005268795 12 6 -0.001990823 0.001071730 -0.001701697 13 6 -0.001613535 -0.001064908 -0.001169406 14 6 0.005177803 0.002551297 0.002175473 15 6 0.000299632 -0.001275121 0.000619662 16 1 -0.002020536 0.000300407 -0.001166115 17 1 -0.001917001 -0.000042994 -0.000041387 18 1 -0.000188866 -0.000442397 0.000300455 19 1 -0.000074324 0.000378619 0.000457321 20 1 -0.001440292 0.000089866 0.000092565 21 1 -0.002080338 -0.000250608 -0.001067115 22 1 0.000368827 -0.000228506 0.000232825 23 1 0.000414999 0.000275161 0.000191662 ------------------------------------------------------------------- Cartesian Forces: Max 0.015590973 RMS 0.003508235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010351036 RMS 0.001181688 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 --- -0.08128 0.00163 0.00343 0.00539 0.00643 Eigenvalues --- 0.01046 0.01267 0.01377 0.01975 0.02036 Eigenvalues --- 0.02211 0.02243 0.02319 0.02685 0.02799 Eigenvalues --- 0.02870 0.03200 0.03498 0.03911 0.03922 Eigenvalues --- 0.04015 0.04110 0.04209 0.04334 0.04621 Eigenvalues --- 0.05090 0.07548 0.07794 0.08778 0.09782 Eigenvalues --- 0.09947 0.10048 0.11217 0.11825 0.13997 Eigenvalues --- 0.15958 0.16136 0.17056 0.19533 0.22049 Eigenvalues --- 0.28023 0.28880 0.29555 0.31772 0.32143 Eigenvalues --- 0.32982 0.33087 0.34506 0.35224 0.37273 Eigenvalues --- 0.37677 0.38023 0.40304 0.40623 0.41173 Eigenvalues --- 0.42263 0.44957 0.47947 0.56797 0.63545 Eigenvalues --- 0.83118 1.18844 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: R11 R9 D84 D48 D18 1 0.58076 0.54290 -0.15590 0.15222 0.13459 D4 D20 D7 D12 D15 1 -0.13078 -0.12945 -0.12711 0.12671 0.12263 RFO step: Lambda0=5.121716112D-04 Lambda=-3.48593533D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03285142 RMS(Int)= 0.00055689 Iteration 2 RMS(Cart)= 0.00065288 RMS(Int)= 0.00017947 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66380 -0.00123 0.00000 -0.00042 -0.00032 2.66349 R2 2.81402 -0.00076 0.00000 0.00399 0.00401 2.81803 R3 2.30536 0.00050 0.00000 0.00040 0.00040 2.30576 R4 2.66210 -0.00112 0.00000 0.00297 0.00302 2.66512 R5 2.81649 -0.00065 0.00000 -0.00079 -0.00086 2.81562 R6 2.30524 0.00051 0.00000 0.00059 0.00059 2.30582 R7 2.66454 -0.01035 0.00000 -0.03946 -0.03942 2.62512 R8 2.06417 0.00000 0.00000 0.00133 0.00133 2.06549 R9 4.16739 0.00248 0.00000 -0.01355 -0.01345 4.15394 R10 2.06312 -0.00012 0.00000 0.00273 0.00273 2.06584 R11 4.21283 0.00175 0.00000 -0.13441 -0.13443 4.07840 R12 2.60853 0.00256 0.00000 0.02093 0.02099 2.62952 R13 2.66087 -0.00135 0.00000 -0.01330 -0.01361 2.64727 R14 2.07933 0.00007 0.00000 -0.00053 -0.00053 2.07880 R15 2.81884 -0.00093 0.00000 -0.00101 -0.00102 2.81782 R16 2.08283 0.00031 0.00000 -0.00072 -0.00072 2.08212 R17 2.87846 0.00007 0.00000 -0.00181 -0.00165 2.87681 R18 2.11951 0.00045 0.00000 0.00107 0.00107 2.12058 R19 2.12630 0.00049 0.00000 0.00046 0.00046 2.12676 R20 2.81624 -0.00023 0.00000 0.00554 0.00568 2.82192 R21 2.11985 0.00043 0.00000 0.00085 0.00085 2.12071 R22 2.12647 0.00052 0.00000 -0.00038 -0.00038 2.12609 R23 2.61173 -0.00011 0.00000 0.01201 0.01166 2.62339 R24 2.08198 0.00029 0.00000 0.00130 0.00130 2.08328 R25 2.07920 0.00000 0.00000 0.00008 0.00008 2.07928 A1 1.90181 -0.00003 0.00000 -0.00329 -0.00366 1.89815 A2 2.02773 0.00002 0.00000 0.00380 0.00397 2.03171 A3 2.35364 0.00001 0.00000 -0.00049 -0.00032 2.35331 A4 1.88571 -0.00214 0.00000 -0.00435 -0.00483 1.88088 A5 1.90124 0.00013 0.00000 -0.00202 -0.00251 1.89872 A6 2.02922 -0.00006 0.00000 0.00081 0.00105 2.03027 A7 2.35272 -0.00006 0.00000 0.00124 0.00147 2.35419 A8 1.86729 0.00084 0.00000 0.00628 0.00624 1.87354 A9 2.10567 -0.00022 0.00000 -0.01037 -0.01066 2.09501 A10 1.77232 -0.00153 0.00000 -0.01202 -0.01216 1.76016 A11 2.18667 0.00034 0.00000 0.01916 0.01892 2.20559 A12 1.87147 0.00099 0.00000 0.00260 0.00273 1.87420 A13 1.55311 -0.00136 0.00000 -0.01983 -0.01973 1.53337 A14 1.86741 0.00121 0.00000 0.00627 0.00606 1.87347 A15 2.11107 -0.00044 0.00000 -0.01674 -0.01695 2.09412 A16 1.76044 -0.00172 0.00000 -0.00408 -0.00387 1.75657 A17 2.18902 0.00014 0.00000 0.01951 0.01971 2.20873 A18 1.86934 0.00111 0.00000 0.02096 0.02081 1.89016 A19 1.55155 -0.00130 0.00000 -0.03389 -0.03423 1.51732 A20 2.06540 -0.00038 0.00000 0.00097 0.00112 2.06653 A21 2.11514 0.00032 0.00000 -0.00649 -0.00674 2.10840 A22 2.09632 -0.00005 0.00000 0.00249 0.00219 2.09851 A23 1.70522 -0.00222 0.00000 -0.03196 -0.03186 1.67337 A24 1.63600 0.00036 0.00000 0.00543 0.00494 1.64094 A25 1.72229 0.00017 0.00000 0.00681 0.00703 1.72932 A26 2.09885 0.00045 0.00000 -0.00541 -0.00537 2.09349 A27 2.09112 0.00037 0.00000 0.00874 0.00841 2.09952 A28 2.02243 -0.00012 0.00000 0.00486 0.00494 2.02736 A29 1.98327 -0.00009 0.00000 0.00371 0.00348 1.98675 A30 1.92366 0.00000 0.00000 -0.00595 -0.00592 1.91773 A31 1.87157 -0.00007 0.00000 0.00246 0.00256 1.87413 A32 1.91588 -0.00012 0.00000 0.00023 0.00030 1.91618 A33 1.90467 0.00039 0.00000 0.00025 0.00030 1.90497 A34 1.86018 -0.00010 0.00000 -0.00086 -0.00089 1.85928 A35 1.98366 -0.00003 0.00000 0.00002 -0.00005 1.98361 A36 1.91671 -0.00024 0.00000 -0.00157 -0.00163 1.91508 A37 1.90398 0.00043 0.00000 0.00167 0.00176 1.90575 A38 1.92295 0.00006 0.00000 -0.00424 -0.00418 1.91877 A39 1.87280 -0.00009 0.00000 0.00398 0.00395 1.87676 A40 1.85901 -0.00012 0.00000 0.00036 0.00036 1.85937 A41 1.61871 0.00038 0.00000 0.03483 0.03458 1.65329 A42 1.70243 -0.00185 0.00000 -0.02123 -0.02118 1.68125 A43 1.71874 0.00012 0.00000 -0.00136 -0.00119 1.71755 A44 2.10082 0.00073 0.00000 -0.00562 -0.00542 2.09539 A45 2.02699 -0.00021 0.00000 -0.00178 -0.00186 2.02513 A46 2.09360 0.00001 0.00000 0.00322 0.00305 2.09665 A47 2.06523 0.00016 0.00000 0.00217 0.00197 2.06721 A48 2.09630 -0.00020 0.00000 0.00285 0.00283 2.09913 A49 2.11522 -0.00006 0.00000 -0.00727 -0.00726 2.10796 D1 -0.04736 0.00029 0.00000 0.05112 0.05106 0.00370 D2 3.09192 0.00036 0.00000 0.05812 0.05802 -3.13324 D3 0.02852 -0.00014 0.00000 -0.02877 -0.02891 -0.00039 D4 -2.63967 -0.00195 0.00000 -0.05247 -0.05237 -2.69203 D5 1.98031 0.00077 0.00000 -0.00538 -0.00562 1.97469 D6 -3.11014 -0.00023 0.00000 -0.03764 -0.03771 3.13534 D7 0.50486 -0.00204 0.00000 -0.06134 -0.06117 0.44369 D8 -1.15835 0.00068 0.00000 -0.01425 -0.01442 -1.17277 D9 0.04786 -0.00027 0.00000 -0.05338 -0.05335 -0.00549 D10 -3.08979 -0.00036 0.00000 -0.05994 -0.05991 3.13349 D11 -0.02996 0.00009 0.00000 0.03509 0.03525 0.00529 D12 2.62325 0.00196 0.00000 0.06883 0.06853 2.69178 D13 -1.98892 -0.00066 0.00000 0.03504 0.03516 -1.95375 D14 3.10665 0.00021 0.00000 0.04338 0.04354 -3.13299 D15 -0.52333 0.00208 0.00000 0.07711 0.07683 -0.44649 D16 1.14769 -0.00054 0.00000 0.04332 0.04346 1.19115 D17 0.00084 0.00003 0.00000 -0.00372 -0.00375 -0.00290 D18 2.64203 0.00176 0.00000 0.00851 0.00858 2.65061 D19 -1.87496 0.00100 0.00000 -0.01050 -0.01086 -1.88581 D20 -2.62346 -0.00176 0.00000 -0.02863 -0.02881 -2.65227 D21 0.01773 -0.00003 0.00000 -0.01641 -0.01648 0.00124 D22 1.78393 -0.00079 0.00000 -0.03541 -0.03592 1.74801 D23 1.89089 -0.00092 0.00000 -0.01352 -0.01366 1.87722 D24 -1.75112 0.00081 0.00000 -0.00129 -0.00134 -1.75245 D25 0.01509 0.00005 0.00000 -0.02030 -0.02077 -0.00568 D26 0.94336 0.00023 0.00000 0.01906 0.01857 0.96193 D27 3.05909 0.00041 0.00000 0.00954 0.00920 3.06828 D28 -1.18385 0.00039 0.00000 0.01665 0.01639 -1.16746 D29 -1.01244 -0.00040 0.00000 0.01626 0.01584 -0.99660 D30 1.10329 -0.00022 0.00000 0.00674 0.00646 1.10975 D31 -3.13965 -0.00025 0.00000 0.01385 0.01365 -3.12599 D32 3.05718 -0.00046 0.00000 0.00267 0.00241 3.05958 D33 -1.11028 -0.00029 0.00000 -0.00685 -0.00697 -1.11725 D34 0.92997 -0.00031 0.00000 0.00026 0.00023 0.93020 D35 -3.08200 -0.00061 0.00000 0.01841 0.01874 -3.06327 D36 -0.96799 -0.00005 0.00000 0.01619 0.01632 -0.95167 D37 1.16019 -0.00049 0.00000 0.01372 0.01390 1.17409 D38 -1.13170 0.00038 0.00000 0.03053 0.03075 -1.10095 D39 0.98232 0.00094 0.00000 0.02831 0.02833 1.01065 D40 3.11049 0.00050 0.00000 0.02585 0.02591 3.13640 D41 1.08335 0.00028 0.00000 0.04313 0.04313 1.12647 D42 -3.08582 0.00084 0.00000 0.04091 0.04071 -3.04511 D43 -0.95765 0.00040 0.00000 0.03844 0.03829 -0.91936 D44 1.15640 -0.00004 0.00000 -0.01686 -0.01713 1.13927 D45 -0.57003 0.00078 0.00000 -0.00249 -0.00258 -0.57261 D46 2.98298 -0.00112 0.00000 -0.02630 -0.02651 2.95648 D47 -1.86471 0.00109 0.00000 0.01177 0.01159 -1.85312 D48 2.69205 0.00192 0.00000 0.02614 0.02614 2.71818 D49 -0.03812 0.00002 0.00000 0.00233 0.00221 -0.03591 D50 0.00022 0.00003 0.00000 0.00257 0.00256 0.00277 D51 -3.02116 0.00100 0.00000 0.02397 0.02415 -2.99701 D52 3.02267 -0.00107 0.00000 -0.02639 -0.02663 2.99604 D53 0.00129 -0.00009 0.00000 -0.00499 -0.00503 -0.00374 D54 -1.21587 0.00140 0.00000 0.03030 0.03037 -1.18550 D55 0.94285 0.00117 0.00000 0.02873 0.02874 0.97159 D56 2.96104 0.00101 0.00000 0.02598 0.02602 2.98707 D57 0.54973 -0.00090 0.00000 -0.00484 -0.00482 0.54491 D58 2.70845 -0.00113 0.00000 -0.00641 -0.00645 2.70200 D59 -1.55654 -0.00129 0.00000 -0.00916 -0.00916 -1.56570 D60 -2.98778 0.00104 0.00000 0.01908 0.01907 -2.96871 D61 -0.82906 0.00081 0.00000 0.01751 0.01745 -0.81161 D62 1.18913 0.00065 0.00000 0.01476 0.01473 1.20386 D63 -0.00810 0.00004 0.00000 0.01005 0.00997 0.00187 D64 2.15484 -0.00008 0.00000 0.00329 0.00321 2.15805 D65 -2.09699 -0.00012 0.00000 0.00380 0.00374 -2.09325 D66 -2.17105 0.00020 0.00000 0.01498 0.01498 -2.15607 D67 -0.00811 0.00007 0.00000 0.00823 0.00822 0.00011 D68 2.02325 0.00004 0.00000 0.00874 0.00875 2.03200 D69 2.07945 0.00017 0.00000 0.01574 0.01571 2.09516 D70 -2.04080 0.00004 0.00000 0.00899 0.00895 -2.03185 D71 -0.00944 0.00000 0.00000 0.00950 0.00947 0.00004 D72 1.21575 -0.00128 0.00000 -0.01601 -0.01622 1.19953 D73 -0.53643 0.00054 0.00000 -0.01135 -0.01138 -0.54781 D74 2.97559 -0.00098 0.00000 -0.00006 -0.00015 2.97544 D75 -0.94380 -0.00099 0.00000 -0.01069 -0.01083 -0.95463 D76 -2.69599 0.00083 0.00000 -0.00603 -0.00599 -2.70198 D77 0.81604 -0.00069 0.00000 0.00525 0.00524 0.82128 D78 -2.96093 -0.00082 0.00000 -0.01113 -0.01127 -2.97220 D79 1.57007 0.00099 0.00000 -0.00647 -0.00643 1.56364 D80 -1.20109 -0.00052 0.00000 0.00482 0.00480 -1.19629 D81 -1.13908 -0.00026 0.00000 -0.02248 -0.02222 -1.16130 D82 1.88093 -0.00125 0.00000 -0.04339 -0.04320 1.83774 D83 0.56569 -0.00078 0.00000 0.00443 0.00447 0.57016 D84 -2.69748 -0.00177 0.00000 -0.01648 -0.01652 -2.71400 D85 -2.96041 0.00075 0.00000 -0.00844 -0.00836 -2.96877 D86 0.05961 -0.00024 0.00000 -0.02934 -0.02934 0.03027 Item Value Threshold Converged? Maximum Force 0.010351 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.173557 0.001800 NO RMS Displacement 0.032781 0.001200 NO Predicted change in Energy=-1.352592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101501 1.127194 -1.540524 2 8 0 -1.193578 -0.017774 -2.357308 3 6 0 -1.126530 -1.150441 -1.519705 4 6 0 -0.977760 -0.695695 -0.108656 5 6 0 -0.964926 0.693352 -0.120344 6 1 0 -1.318597 -1.333876 0.710631 7 1 0 -1.292036 1.354255 0.686679 8 8 0 -1.201310 -2.236377 -2.071080 9 8 0 -1.152558 2.205304 -2.109601 10 6 0 1.667303 -0.707274 -0.739572 11 6 0 1.068886 -1.367721 0.329040 12 6 0 1.091153 -0.756141 1.688792 13 6 0 1.078694 0.766117 1.678880 14 6 0 1.043963 1.356029 0.307484 15 6 0 1.652130 0.693478 -0.750042 16 1 0 2.016322 -1.264076 -1.621770 17 1 0 0.906689 -2.456784 0.288842 18 1 0 0.227069 -1.139211 2.293657 19 1 0 0.208073 1.141699 2.279178 20 1 0 0.870149 2.443287 0.252754 21 1 0 1.992409 1.245225 -1.639124 22 1 0 2.025860 -1.114295 2.203226 23 1 0 2.006831 1.146889 2.188172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409456 0.000000 3 C 2.277868 1.410322 0.000000 4 C 2.321311 2.358515 1.489962 0.000000 5 C 1.491235 2.358387 2.320323 1.389156 0.000000 6 H 3.342408 3.340659 2.246094 1.093012 2.219291 7 H 2.246841 3.340361 3.342009 2.221176 1.093197 8 O 3.406621 2.237005 1.220190 2.504952 3.527685 9 O 1.220155 2.237212 3.407298 3.528475 2.505664 10 C 3.416588 3.358143 2.934367 2.719292 3.045296 11 C 3.798743 3.762654 2.878354 2.198171 2.930249 12 C 4.333954 4.704902 3.920210 2.741327 3.098623 13 C 3.904893 4.697714 4.332108 3.092116 2.723764 14 C 2.840864 3.740994 3.785769 2.910345 2.158197 15 C 2.897491 3.344733 3.422481 3.042614 2.691748 16 H 3.930087 3.521042 3.146561 3.402513 3.869579 17 H 4.497144 4.166773 3.018502 2.609709 3.686968 18 H 4.647863 4.990725 4.046491 2.723862 3.256768 19 H 4.037984 4.980562 4.633205 3.237895 2.708255 20 H 2.972431 4.138625 4.476966 3.660409 2.563002 21 H 3.097730 3.501637 3.934623 3.864118 3.370028 22 H 5.368456 5.689078 4.878431 3.813365 4.196590 23 H 4.854409 5.679828 5.370664 4.192650 3.790288 6 7 8 9 10 6 H 0.000000 7 H 2.688368 0.000000 8 O 2.926804 4.528367 0.000000 9 O 4.528474 2.926248 4.442116 0.000000 10 C 3.378065 3.878373 3.512836 4.279218 0.000000 11 C 2.418023 3.620913 3.415982 4.862951 1.391483 12 C 2.664108 3.337303 4.645764 5.313397 2.496254 13 C 3.330838 2.636423 5.317480 4.626266 2.892447 14 C 3.602750 2.366576 4.858415 3.374651 2.396267 15 C 3.881875 3.341991 4.297827 3.464144 1.400873 16 H 4.070215 4.809347 3.391225 4.724021 1.100053 17 H 2.527989 4.417769 3.171982 5.632769 2.167246 18 H 2.221024 3.332781 4.721754 5.698933 3.385457 19 H 3.304472 2.198080 5.685288 4.716349 3.828955 20 H 4.389444 2.459537 5.620534 3.119087 3.397970 21 H 4.809976 4.026018 4.744258 3.321734 2.174198 22 H 3.668985 4.404780 5.472055 6.302583 2.992372 23 H 4.404065 3.630427 6.315052 5.438091 3.482080 11 12 13 14 15 11 C 0.000000 12 C 1.491124 0.000000 13 C 2.524961 1.522341 0.000000 14 C 2.723949 2.524183 1.493296 0.000000 15 C 2.398569 2.892058 2.496752 1.388237 0.000000 16 H 2.171183 3.474731 3.986868 3.395946 2.173606 17 H 1.101809 2.210446 3.514098 3.815329 3.399870 18 H 2.149556 1.122162 2.175659 3.292176 3.828009 19 H 3.292601 2.174899 1.122230 2.152260 3.385613 20 H 3.816949 3.513885 2.211386 1.102423 2.163083 21 H 3.399124 3.986571 3.474704 2.168204 1.100309 22 H 2.119575 1.125430 2.169795 3.265037 3.482744 23 H 3.264869 2.170108 1.125079 2.123168 2.994076 16 17 18 19 20 16 H 0.000000 17 H 2.510832 0.000000 18 H 4.306691 2.493424 0.000000 19 H 4.926957 4.171161 2.281036 0.000000 20 H 4.309535 4.900340 4.172904 2.497772 0.000000 21 H 2.509474 4.312854 4.926330 4.306699 2.504800 22 H 3.827939 2.592236 1.801235 2.898211 4.218578 23 H 4.508713 4.219505 2.899126 1.801066 2.592014 21 22 23 21 H 0.000000 22 H 4.509114 0.000000 23 H 3.828586 2.261314 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 -1.475414 -1.137628 -0.237255 2 8 0 -2.175833 -0.000697 0.213708 3 6 0 -1.484778 1.140210 -0.244314 4 6 0 -0.287872 0.699300 -1.014380 5 6 0 -0.282892 -0.689846 -1.012603 6 1 0 0.136305 1.348012 -1.785043 7 1 0 0.145980 -1.340333 -1.779425 8 8 0 -1.966856 2.220774 0.053756 9 8 0 -1.947009 -2.221281 0.066180 10 6 0 0.871304 0.688435 1.445445 11 6 0 1.329231 1.363554 0.318174 12 6 0 2.407756 0.766047 -0.520408 13 6 0 2.398911 -0.756129 -0.540984 14 6 0 1.308778 -1.360074 0.281690 15 6 0 0.859796 -0.712234 1.424458 16 1 0 0.397862 1.233914 2.275157 17 1 0 1.191760 2.453094 0.228793 18 1 0 2.338802 1.160574 -1.568664 19 1 0 2.325636 -1.120208 -1.599982 20 1 0 1.162250 -2.446780 0.167956 21 1 0 0.380381 -1.275242 2.239237 22 1 0 3.391711 1.123924 -0.107675 23 1 0 3.377989 -1.137139 -0.138440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579156 0.8505589 0.6462316 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 468.0498740369 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) = -0.511670456981E-01 A.U. after 18 cycles Convg = 0.6904D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001281903 -0.000395269 -0.001532774 2 8 -0.000264606 0.000127791 0.000379947 3 6 0.002281851 -0.000157129 -0.001055944 4 6 -0.005592248 -0.014335132 0.000216415 5 6 -0.005999998 0.014241385 -0.000223459 6 1 0.001702536 -0.000829692 0.000467420 7 1 -0.000355802 0.000532033 0.000577647 8 8 -0.000469033 0.000288258 0.000027228 9 8 -0.000393093 -0.000164154 0.000029239 10 6 -0.001555612 -0.003718948 0.003909179 11 6 0.006105764 0.002883972 -0.002095077 12 6 -0.001329514 -0.000435132 -0.001289755 13 6 -0.001065558 0.000240993 -0.002103485 14 6 0.005915211 0.000550691 0.002723154 15 6 0.001849375 0.000928494 0.001022663 16 1 -0.000874018 -0.000006677 -0.000632801 17 1 -0.000795925 0.000332802 -0.000423668 18 1 -0.000057935 -0.000240526 0.000483792 19 1 0.000080445 0.000351646 0.000401965 20 1 -0.000250915 -0.000061225 -0.000148252 21 1 -0.000922695 -0.000167713 -0.000774122 22 1 0.000332682 -0.000136746 0.000100706 23 1 0.000377185 0.000170278 -0.000060018 ------------------------------------------------------------------- Cartesian Forces: Max 0.014335132 RMS 0.003033139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011734500 RMS 0.001273576 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 --- -0.08049 -0.00514 0.00217 0.00538 0.00740 Eigenvalues --- 0.01047 0.01252 0.01381 0.01935 0.02028 Eigenvalues --- 0.02206 0.02239 0.02345 0.02697 0.02772 Eigenvalues --- 0.02975 0.03474 0.03622 0.03905 0.03928 Eigenvalues --- 0.04017 0.04105 0.04247 0.04296 0.04591 Eigenvalues --- 0.05138 0.07541 0.07933 0.08777 0.09772 Eigenvalues --- 0.09925 0.09993 0.11262 0.11786 0.13981 Eigenvalues --- 0.16080 0.16334 0.17003 0.20393 0.22160 Eigenvalues --- 0.28024 0.29270 0.29557 0.31767 0.32148 Eigenvalues --- 0.33001 0.33089 0.34931 0.35220 0.37286 Eigenvalues --- 0.37740 0.38050 0.40304 0.40622 0.41166 Eigenvalues --- 0.42267 0.44956 0.47959 0.57097 0.63455 Eigenvalues --- 0.83124 1.18844 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: R11 R9 D84 D48 D18 1 0.56361 0.54358 -0.15821 0.15656 0.13947 D4 D20 D7 D12 D15 1 -0.13757 -0.13465 -0.13421 0.13402 0.12953 RFO step: Lambda0=2.185752344D-04 Lambda=-5.82938423D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02300230 RMS(Int)= 0.00052634 Iteration 2 RMS(Cart)= 0.00068744 RMS(Int)= 0.00013753 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66349 0.00088 0.00000 -0.00285 -0.00280 2.66068 R2 2.81803 0.00057 0.00000 -0.00056 -0.00049 2.81753 R3 2.30576 -0.00014 0.00000 0.00101 0.00101 2.30677 R4 2.66512 0.00106 0.00000 -0.00299 -0.00303 2.66209 R5 2.81562 0.00024 0.00000 -0.00489 -0.00496 2.81066 R6 2.30582 -0.00024 0.00000 0.00094 0.00094 2.30677 R7 2.62512 0.01173 0.00000 0.05220 0.05215 2.67728 R8 2.06549 0.00030 0.00000 -0.00221 -0.00221 2.06329 R9 4.15394 0.00178 0.00000 -0.05631 -0.05635 4.09759 R10 2.06584 0.00085 0.00000 0.00021 0.00021 2.06606 R11 4.07840 0.00476 0.00000 -0.02230 -0.02228 4.05612 R12 2.62952 -0.00431 0.00000 -0.00111 -0.00107 2.62845 R13 2.64727 0.00147 0.00000 -0.00485 -0.00482 2.64244 R14 2.07880 0.00023 0.00000 0.00099 0.00099 2.07979 R15 2.81782 -0.00021 0.00000 0.00161 0.00158 2.81940 R16 2.08212 -0.00020 0.00000 0.00033 0.00033 2.08245 R17 2.87681 0.00175 0.00000 -0.00372 -0.00370 2.87310 R18 2.12058 0.00039 0.00000 0.00034 0.00034 2.12092 R19 2.12676 0.00037 0.00000 0.00041 0.00041 2.12717 R20 2.82192 -0.00131 0.00000 -0.00446 -0.00441 2.81751 R21 2.12071 0.00027 0.00000 0.00055 0.00055 2.12125 R22 2.12609 0.00034 0.00000 0.00108 0.00108 2.12717 R23 2.62339 0.00023 0.00000 0.00923 0.00922 2.63260 R24 2.08328 -0.00001 0.00000 0.00070 0.00070 2.08398 R25 2.07928 0.00026 0.00000 0.00004 0.00004 2.07932 A1 1.89815 -0.00007 0.00000 0.00839 0.00786 1.90601 A2 2.03171 -0.00006 0.00000 -0.00350 -0.00328 2.02843 A3 2.35331 0.00013 0.00000 -0.00496 -0.00473 2.34858 A4 1.88088 0.00252 0.00000 0.00376 0.00283 1.88371 A5 1.89872 -0.00004 0.00000 0.00584 0.00508 1.90380 A6 2.03027 -0.00014 0.00000 -0.00248 -0.00216 2.02810 A7 2.35419 0.00019 0.00000 -0.00340 -0.00309 2.35110 A8 1.87354 -0.00114 0.00000 -0.00557 -0.00587 1.86767 A9 2.09501 0.00075 0.00000 0.00769 0.00776 2.10277 A10 1.76016 0.00045 0.00000 -0.00937 -0.00920 1.75096 A11 2.20559 0.00074 0.00000 0.00463 0.00477 2.21037 A12 1.87420 -0.00078 0.00000 0.00398 0.00382 1.87802 A13 1.53337 -0.00018 0.00000 -0.00745 -0.00742 1.52595 A14 1.87347 -0.00126 0.00000 -0.01282 -0.01307 1.86040 A15 2.09412 0.00074 0.00000 0.00718 0.00715 2.10127 A16 1.75657 0.00130 0.00000 0.00964 0.00966 1.76623 A17 2.20873 0.00066 0.00000 0.00104 0.00126 2.20999 A18 1.89016 -0.00214 0.00000 -0.01352 -0.01359 1.87656 A19 1.51732 0.00079 0.00000 0.01467 0.01460 1.53192 A20 2.06653 0.00099 0.00000 0.00177 0.00183 2.06836 A21 2.10840 -0.00050 0.00000 -0.00389 -0.00397 2.10444 A22 2.09851 -0.00047 0.00000 -0.00004 -0.00014 2.09837 A23 1.67337 0.00110 0.00000 0.00319 0.00326 1.67663 A24 1.64094 0.00020 0.00000 0.01033 0.01019 1.65114 A25 1.72932 -0.00151 0.00000 -0.01378 -0.01375 1.71557 A26 2.09349 -0.00029 0.00000 -0.00032 -0.00035 2.09314 A27 2.09952 -0.00032 0.00000 -0.00196 -0.00200 2.09753 A28 2.02736 0.00067 0.00000 0.00241 0.00248 2.02984 A29 1.98675 0.00025 0.00000 -0.00430 -0.00435 1.98240 A30 1.91773 0.00014 0.00000 0.00101 0.00101 1.91875 A31 1.87413 -0.00026 0.00000 0.00441 0.00444 1.87857 A32 1.91618 0.00037 0.00000 0.00280 0.00282 1.91900 A33 1.90497 -0.00050 0.00000 -0.00092 -0.00089 1.90408 A34 1.85928 -0.00005 0.00000 -0.00297 -0.00298 1.85630 A35 1.98361 0.00020 0.00000 0.00277 0.00279 1.98640 A36 1.91508 0.00052 0.00000 0.00215 0.00213 1.91721 A37 1.90575 -0.00047 0.00000 -0.00231 -0.00231 1.90344 A38 1.91877 -0.00002 0.00000 -0.00069 -0.00069 1.91808 A39 1.87676 -0.00022 0.00000 -0.00355 -0.00357 1.87319 A40 1.85937 -0.00005 0.00000 0.00143 0.00143 1.86080 A41 1.65329 0.00032 0.00000 0.01375 0.01384 1.66713 A42 1.68125 0.00037 0.00000 -0.00571 -0.00578 1.67546 A43 1.71755 -0.00085 0.00000 0.00233 0.00235 1.71990 A44 2.09539 -0.00097 0.00000 -0.00099 -0.00099 2.09441 A45 2.02513 0.00074 0.00000 -0.00445 -0.00451 2.02062 A46 2.09665 0.00028 0.00000 0.00159 0.00159 2.09823 A47 2.06721 0.00020 0.00000 -0.00516 -0.00524 2.06197 A48 2.09913 -0.00030 0.00000 0.00195 0.00181 2.10094 A49 2.10796 0.00006 0.00000 -0.00032 -0.00046 2.10750 D1 0.00370 -0.00060 0.00000 0.06474 0.06478 0.06848 D2 -3.13324 -0.00071 0.00000 0.07645 0.07657 -3.05668 D3 -0.00039 0.00033 0.00000 -0.03280 -0.03264 -0.03302 D4 -2.69203 -0.00006 0.00000 -0.02355 -0.02343 -2.71546 D5 1.97469 -0.00190 0.00000 -0.04797 -0.04800 1.92669 D6 3.13534 0.00047 0.00000 -0.04757 -0.04746 3.08788 D7 0.44369 0.00008 0.00000 -0.03832 -0.03825 0.40544 D8 -1.17277 -0.00176 0.00000 -0.06274 -0.06282 -1.23560 D9 -0.00549 0.00063 0.00000 -0.07156 -0.07165 -0.07713 D10 3.13349 0.00048 0.00000 -0.08609 -0.08625 3.04723 D11 0.00529 -0.00044 0.00000 0.05135 0.05117 0.05646 D12 2.69178 0.00039 0.00000 0.06528 0.06518 2.75696 D13 -1.95375 0.00062 0.00000 0.05273 0.05268 -1.90107 D14 -3.13299 -0.00025 0.00000 0.06971 0.06960 -3.06339 D15 -0.44649 0.00059 0.00000 0.08365 0.08361 -0.36288 D16 1.19115 0.00081 0.00000 0.07110 0.07111 1.26227 D17 -0.00290 0.00006 0.00000 -0.01099 -0.01096 -0.01387 D18 2.65061 0.00046 0.00000 -0.01937 -0.01934 2.63127 D19 -1.88581 0.00007 0.00000 -0.01035 -0.01041 -1.89622 D20 -2.65227 -0.00079 0.00000 -0.02681 -0.02681 -2.67908 D21 0.00124 -0.00039 0.00000 -0.03519 -0.03519 -0.03395 D22 1.74801 -0.00078 0.00000 -0.02617 -0.02626 1.72174 D23 1.87722 -0.00026 0.00000 -0.02228 -0.02226 1.85497 D24 -1.75245 0.00014 0.00000 -0.03066 -0.03063 -1.78308 D25 -0.00568 -0.00024 0.00000 -0.02164 -0.02171 -0.02739 D26 0.96193 -0.00117 0.00000 0.00587 0.00566 0.96758 D27 3.06828 -0.00127 0.00000 0.00766 0.00749 3.07577 D28 -1.16746 -0.00078 0.00000 0.01013 0.00993 -1.15754 D29 -0.99660 0.00017 0.00000 0.01456 0.01467 -0.98193 D30 1.10975 0.00006 0.00000 0.01636 0.01650 1.12625 D31 -3.12599 0.00055 0.00000 0.01883 0.01894 -3.10705 D32 3.05958 -0.00041 0.00000 0.01158 0.01157 3.07115 D33 -1.11725 -0.00051 0.00000 0.01338 0.01340 -1.10385 D34 0.93020 -0.00002 0.00000 0.01585 0.01584 0.94603 D35 -3.06327 0.00158 0.00000 0.03676 0.03697 -3.02629 D36 -0.95167 0.00071 0.00000 0.03729 0.03747 -0.91419 D37 1.17409 0.00090 0.00000 0.03806 0.03823 1.21232 D38 -1.10095 0.00003 0.00000 0.02217 0.02205 -1.07890 D39 1.01065 -0.00084 0.00000 0.02270 0.02256 1.03320 D40 3.13640 -0.00065 0.00000 0.02347 0.02331 -3.12347 D41 1.12647 0.00062 0.00000 0.02627 0.02624 1.15271 D42 -3.04511 -0.00025 0.00000 0.02680 0.02674 -3.01837 D43 -0.91936 -0.00005 0.00000 0.02757 0.02750 -0.89186 D44 1.13927 0.00139 0.00000 0.00897 0.00889 1.14816 D45 -0.57261 0.00056 0.00000 -0.00494 -0.00492 -0.57753 D46 2.95648 0.00021 0.00000 -0.00585 -0.00586 2.95062 D47 -1.85312 0.00129 0.00000 0.02537 0.02527 -1.82785 D48 2.71818 0.00046 0.00000 0.01146 0.01147 2.72965 D49 -0.03591 0.00011 0.00000 0.01055 0.01053 -0.02538 D50 0.00277 -0.00019 0.00000 -0.00507 -0.00512 -0.00234 D51 -2.99701 0.00005 0.00000 0.02287 0.02287 -2.97414 D52 2.99604 -0.00010 0.00000 -0.02172 -0.02178 2.97426 D53 -0.00374 0.00014 0.00000 0.00623 0.00620 0.00246 D54 -1.18550 -0.00174 0.00000 0.00170 0.00170 -1.18380 D55 0.97159 -0.00096 0.00000 0.00304 0.00302 0.97461 D56 2.98707 -0.00109 0.00000 0.00247 0.00246 2.98953 D57 0.54491 -0.00038 0.00000 0.01152 0.01153 0.55644 D58 2.70200 0.00039 0.00000 0.01285 0.01284 2.71485 D59 -1.56570 0.00026 0.00000 0.01228 0.01229 -1.55342 D60 -2.96871 -0.00026 0.00000 0.01148 0.01149 -2.95722 D61 -0.81161 0.00051 0.00000 0.01281 0.01281 -0.79881 D62 1.20386 0.00039 0.00000 0.01224 0.01225 1.21611 D63 0.00187 0.00011 0.00000 -0.00784 -0.00787 -0.00601 D64 2.15805 0.00063 0.00000 -0.00511 -0.00513 2.15292 D65 -2.09325 0.00059 0.00000 -0.00350 -0.00352 -2.09678 D66 -2.15607 -0.00054 0.00000 -0.00820 -0.00821 -2.16428 D67 0.00011 -0.00002 0.00000 -0.00547 -0.00546 -0.00535 D68 2.03200 -0.00005 0.00000 -0.00386 -0.00386 2.02814 D69 2.09516 -0.00041 0.00000 -0.00568 -0.00570 2.08946 D70 -2.03185 0.00011 0.00000 -0.00295 -0.00295 -2.03480 D71 0.00004 0.00008 0.00000 -0.00134 -0.00135 -0.00131 D72 1.19953 0.00117 0.00000 0.00050 0.00047 1.20001 D73 -0.54781 0.00072 0.00000 -0.00092 -0.00091 -0.54872 D74 2.97544 0.00051 0.00000 0.00940 0.00938 2.98482 D75 -0.95463 0.00036 0.00000 -0.00379 -0.00381 -0.95845 D76 -2.70198 -0.00009 0.00000 -0.00521 -0.00520 -2.70718 D77 0.82128 -0.00030 0.00000 0.00511 0.00509 0.82637 D78 -2.97220 0.00054 0.00000 -0.00315 -0.00318 -2.97538 D79 1.56364 0.00010 0.00000 -0.00457 -0.00456 1.55908 D80 -1.19629 -0.00012 0.00000 0.00574 0.00573 -1.19056 D81 -1.16130 -0.00072 0.00000 -0.00503 -0.00506 -1.16636 D82 1.83774 -0.00100 0.00000 -0.03293 -0.03296 1.80477 D83 0.57016 -0.00032 0.00000 0.00746 0.00748 0.57763 D84 -2.71400 -0.00059 0.00000 -0.02045 -0.02043 -2.73442 D85 -2.96877 -0.00002 0.00000 -0.00463 -0.00463 -2.97340 D86 0.03027 -0.00029 0.00000 -0.03253 -0.03254 -0.00227 Item Value Threshold Converged? Maximum Force 0.011734 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.159735 0.001800 NO RMS Displacement 0.022989 0.001200 NO Predicted change in Energy=-1.034747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077062 1.116807 -1.558029 2 8 0 -1.109050 -0.039099 -2.361302 3 6 0 -1.109101 -1.160142 -1.508223 4 6 0 -0.967386 -0.700179 -0.100913 5 6 0 -0.959328 0.716318 -0.126681 6 1 0 -1.294660 -1.335083 0.724866 7 1 0 -1.307202 1.385033 0.665234 8 8 0 -1.238310 -2.247675 -2.047348 9 8 0 -1.165640 2.183732 -2.144464 10 6 0 1.651811 -0.694691 -0.743833 11 6 0 1.054485 -1.359846 0.321728 12 6 0 1.092442 -0.761715 1.688016 13 6 0 1.078858 0.758605 1.687057 14 6 0 1.038482 1.359372 0.323088 15 6 0 1.646424 0.703618 -0.745163 16 1 0 1.978241 -1.248364 -1.637232 17 1 0 0.881299 -2.446870 0.269220 18 1 0 0.236741 -1.151944 2.300510 19 1 0 0.212372 1.132387 2.294951 20 1 0 0.872649 2.448917 0.283746 21 1 0 1.965820 1.260395 -1.638869 22 1 0 2.032733 -1.121265 2.191667 23 1 0 2.012119 1.134851 2.191586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407974 0.000000 3 C 2.277720 1.408717 0.000000 4 C 2.331663 2.359334 1.487337 0.000000 5 C 1.490975 2.363599 2.334994 1.416755 0.000000 6 H 3.357190 3.352382 2.247604 1.091844 2.246292 7 H 2.251179 3.350722 3.352772 2.247347 1.093310 8 O 3.403700 2.234522 1.220688 2.501351 3.542887 9 O 1.220689 2.234099 3.404335 3.540106 2.503460 10 C 3.375083 3.266246 2.902339 2.696955 3.031480 11 C 3.769720 3.691058 2.840723 2.168351 2.926939 12 C 4.332713 4.665375 3.901472 2.728909 3.112470 13 C 3.912401 4.670384 4.321871 3.084153 2.728669 14 C 2.841296 3.711275 3.783354 2.906034 2.146405 15 C 2.872081 3.279660 3.413031 3.036068 2.678176 16 H 3.864607 3.393813 3.091295 3.367120 3.843313 17 H 4.458005 4.083931 2.962543 2.570128 3.681087 18 H 4.664936 4.978159 4.039530 2.724122 3.288197 19 H 4.063045 4.979883 4.633154 3.238872 2.722186 20 H 2.994665 4.136862 4.490411 3.667491 2.554699 21 H 3.047341 3.415468 3.915509 3.848748 3.337548 22 H 5.360971 5.636614 4.854052 3.799203 4.207598 23 H 4.858289 5.643460 5.357013 4.183340 3.791969 6 7 8 9 10 6 H 0.000000 7 H 2.720799 0.000000 8 O 2.919105 4.534250 0.000000 9 O 4.542220 2.924442 4.433067 0.000000 10 C 3.353933 3.881556 3.530398 4.264401 0.000000 11 C 2.383613 3.637296 3.414333 4.854689 1.390917 12 C 2.637170 3.378299 4.646873 5.335025 2.496252 13 C 3.308009 2.670172 5.324732 4.663616 2.889562 14 C 3.586790 2.370645 4.879912 3.409771 2.394507 15 C 3.868755 3.343270 4.327529 3.472245 1.398320 16 H 4.037190 4.798986 3.393084 4.681940 1.100578 17 H 2.485654 4.430558 3.146252 5.608770 2.165663 18 H 2.204853 3.390301 4.720198 5.731597 3.388145 19 H 3.290094 2.242524 5.690770 4.765779 3.826801 20 H 4.382975 2.455429 5.652267 3.181375 3.397834 21 H 4.791084 4.004636 4.768633 3.303668 2.173028 22 H 3.642631 4.445975 5.471542 6.320967 2.990690 23 H 4.380254 3.661998 6.322605 5.477192 3.477604 11 12 13 14 15 11 C 0.000000 12 C 1.491960 0.000000 13 C 2.520427 1.520381 0.000000 14 C 2.719265 2.522885 1.490960 0.000000 15 C 2.397193 2.893866 2.498169 1.393114 0.000000 16 H 2.168704 3.475449 3.985939 3.395039 2.171664 17 H 1.101986 2.212987 3.510607 3.809867 3.397052 18 H 2.151164 1.122342 2.176163 3.295405 3.834898 19 H 3.288463 2.174975 1.122518 2.149936 3.388605 20 H 3.813290 3.511188 2.206572 1.102795 2.168744 21 H 3.397078 3.989973 3.478546 2.172333 1.100330 22 H 2.123808 1.125650 2.167584 3.260933 3.479139 23 H 3.261432 2.167106 1.125649 2.118882 2.990684 16 17 18 19 20 16 H 0.000000 17 H 2.504847 0.000000 18 H 4.306731 2.493677 0.000000 19 H 4.924260 4.166789 2.284468 0.000000 20 H 4.310728 4.895816 4.175873 2.492823 0.000000 21 H 2.508790 4.308225 4.932323 4.308818 2.510788 22 H 3.831395 2.603619 1.799549 2.898850 4.210957 23 H 4.510067 4.219357 2.897113 1.802714 2.581669 21 22 23 21 H 0.000000 22 H 4.511074 0.000000 23 H 3.832792 2.256210 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 -1.467318 -1.136167 -0.236749 2 8 0 -2.130372 0.001531 0.261643 3 6 0 -1.471302 1.141548 -0.238828 4 6 0 -0.272743 0.711913 -1.007621 5 6 0 -0.273503 -0.704796 -1.018882 6 1 0 0.167612 1.369348 -1.759944 7 1 0 0.140859 -1.351063 -1.797323 8 8 0 -1.986098 2.218079 0.018358 9 8 0 -1.972116 -2.214949 0.030627 10 6 0 0.840691 0.659715 1.448211 11 6 0 1.302321 1.356141 0.336213 12 6 0 2.405923 0.788727 -0.492068 13 6 0 2.412353 -0.730943 -0.538122 14 6 0 1.321365 -1.361945 0.258460 15 6 0 0.850645 -0.738093 1.411715 16 1 0 0.334480 1.188940 2.269760 17 1 0 1.142870 2.443738 0.258233 18 1 0 2.354537 1.203214 -1.533803 19 1 0 2.358515 -1.080185 -1.603570 20 1 0 1.199113 -2.449986 0.126631 21 1 0 0.351224 -1.318870 2.201654 22 1 0 3.379284 1.148044 -0.055553 23 1 0 3.389600 -1.107071 -0.125084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615971 0.8542334 0.6479418 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 468.5002362569 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) = -0.510826419058E-01 A.U. after 15 cycles Convg = 0.3155D-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 0.000419106 0.000556075 0.001017247 2 8 -0.002499293 0.000290151 -0.000199887 3 6 0.001156539 -0.000024651 0.000404725 4 6 0.000021144 0.007224448 0.000548353 5 6 -0.000006712 -0.007772968 -0.000636503 6 1 -0.001622723 0.000675326 0.000357994 7 1 -0.001037533 -0.001082141 -0.000095397 8 8 0.000909291 -0.000116335 -0.000106523 9 8 0.000768445 -0.000004120 -0.000027475 10 6 0.001824659 0.001537815 -0.001874418 11 6 -0.001177708 0.001168450 0.001837106 12 6 -0.000223087 -0.001878345 -0.001000414 13 6 -0.000096562 0.001284210 -0.000047165 14 6 -0.000061829 0.000058694 -0.000050511 15 6 0.000779415 -0.001721509 0.000188284 16 1 0.000039154 0.000093737 -0.000295629 17 1 0.000150346 -0.000114113 0.000032052 18 1 -0.000098985 -0.000101758 0.000264973 19 1 0.000070917 0.000186688 0.000212324 20 1 0.000007275 -0.000174846 -0.000659383 21 1 0.000228668 -0.000022852 -0.000063290 22 1 0.000305005 -0.000277984 -0.000177773 23 1 0.000144468 0.000216028 0.000371310 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772968 RMS 0.001503895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006443218 RMS 0.000708740 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 --- -0.08192 -0.00091 0.00309 0.00539 0.00765 Eigenvalues --- 0.01058 0.01258 0.01394 0.01964 0.02033 Eigenvalues --- 0.02215 0.02240 0.02357 0.02698 0.02796 Eigenvalues --- 0.02974 0.03487 0.03635 0.03911 0.03991 Eigenvalues --- 0.04055 0.04114 0.04285 0.04313 0.04607 Eigenvalues --- 0.05138 0.07541 0.07934 0.08777 0.09760 Eigenvalues --- 0.09903 0.09937 0.11268 0.11787 0.13978 Eigenvalues --- 0.16084 0.16455 0.17000 0.20742 0.22369 Eigenvalues --- 0.28013 0.29418 0.29540 0.31780 0.32146 Eigenvalues --- 0.33009 0.33092 0.35217 0.35302 0.37326 Eigenvalues --- 0.37841 0.38103 0.40304 0.40622 0.41132 Eigenvalues --- 0.42273 0.44957 0.47965 0.57265 0.63457 Eigenvalues --- 0.83147 1.18840 1.195901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D84 D48 D18 1 0.57335 0.54727 -0.15301 0.15220 0.14202 D4 D20 D83 D7 D45 1 -0.12902 -0.12678 -0.12276 -0.12105 0.11893 RFO step: Lambda0=1.151812004D-05 Lambda=-1.39156274D-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)= 0.02698930 RMS(Int)= 0.00063058 Iteration 2 RMS(Cart)= 0.00079762 RMS(Int)= 0.00014043 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00014043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66068 -0.00054 0.00000 0.00070 0.00079 2.66147 R2 2.81753 -0.00060 0.00000 -0.00189 -0.00184 2.81569 R3 2.30677 -0.00005 0.00000 -0.00016 -0.00016 2.30661 R4 2.66209 -0.00022 0.00000 -0.00087 -0.00086 2.66123 R5 2.81066 0.00000 0.00000 0.00220 0.00212 2.81278 R6 2.30677 0.00005 0.00000 -0.00032 -0.00032 2.30644 R7 2.67728 -0.00644 0.00000 0.00764 0.00750 2.68477 R8 2.06329 0.00036 0.00000 0.00030 0.00030 2.06359 R9 4.09759 0.00089 0.00000 -0.02501 -0.02504 4.07255 R10 2.06606 -0.00040 0.00000 -0.00059 -0.00059 2.06547 R11 4.05612 0.00124 0.00000 0.03359 0.03357 4.08969 R12 2.62845 0.00202 0.00000 -0.00472 -0.00478 2.62368 R13 2.64244 -0.00175 0.00000 0.00347 0.00339 2.64583 R14 2.07979 0.00020 0.00000 -0.00013 -0.00013 2.07966 R15 2.81940 -0.00145 0.00000 0.00017 0.00023 2.81962 R16 2.08245 0.00009 0.00000 0.00021 0.00021 2.08266 R17 2.87310 0.00043 0.00000 -0.00002 0.00014 2.87325 R18 2.12092 0.00026 0.00000 -0.00006 -0.00006 2.12086 R19 2.12717 0.00026 0.00000 -0.00055 -0.00055 2.12661 R20 2.81751 -0.00012 0.00000 -0.00040 -0.00032 2.81718 R21 2.12125 0.00012 0.00000 -0.00007 -0.00007 2.12118 R22 2.12717 0.00036 0.00000 -0.00024 -0.00024 2.12692 R23 2.63260 0.00072 0.00000 -0.00331 -0.00333 2.62927 R24 2.08398 -0.00015 0.00000 -0.00008 -0.00008 2.08390 R25 2.07932 0.00011 0.00000 -0.00020 -0.00020 2.07912 A1 1.90601 -0.00006 0.00000 0.00076 0.00024 1.90625 A2 2.02843 0.00004 0.00000 -0.00130 -0.00107 2.02736 A3 2.34858 0.00002 0.00000 0.00075 0.00098 2.34956 A4 1.88371 -0.00132 0.00000 0.00416 0.00337 1.88708 A5 1.90380 -0.00002 0.00000 0.00107 0.00035 1.90415 A6 2.02810 0.00000 0.00000 -0.00058 -0.00025 2.02785 A7 2.35110 0.00002 0.00000 -0.00027 0.00005 2.35116 A8 1.86767 0.00043 0.00000 -0.00095 -0.00126 1.86640 A9 2.10277 0.00000 0.00000 -0.00112 -0.00102 2.10174 A10 1.75096 -0.00114 0.00000 0.01712 0.01739 1.76834 A11 2.21037 -0.00046 0.00000 -0.00534 -0.00529 2.20508 A12 1.87802 0.00049 0.00000 0.00411 0.00383 1.88185 A13 1.52595 0.00056 0.00000 -0.00409 -0.00401 1.52194 A14 1.86040 0.00103 0.00000 0.00059 0.00044 1.86084 A15 2.10127 -0.00042 0.00000 0.00614 0.00624 2.10751 A16 1.76623 -0.00114 0.00000 0.00106 0.00132 1.76755 A17 2.20999 -0.00067 0.00000 -0.00675 -0.00672 2.20327 A18 1.87656 0.00043 0.00000 -0.00673 -0.00700 1.86956 A19 1.53192 0.00059 0.00000 0.00582 0.00586 1.53777 A20 2.06836 -0.00080 0.00000 -0.00129 -0.00130 2.06706 A21 2.10444 0.00064 0.00000 0.00218 0.00214 2.10657 A22 2.09837 0.00012 0.00000 0.00114 0.00109 2.09947 A23 1.67663 0.00020 0.00000 -0.00775 -0.00781 1.66882 A24 1.65114 -0.00013 0.00000 0.01088 0.01076 1.66189 A25 1.71557 0.00021 0.00000 -0.00081 -0.00072 1.71485 A26 2.09314 0.00068 0.00000 0.00638 0.00639 2.09953 A27 2.09753 -0.00023 0.00000 -0.00580 -0.00587 2.09166 A28 2.02984 -0.00055 0.00000 -0.00122 -0.00115 2.02870 A29 1.98240 -0.00019 0.00000 -0.00105 -0.00113 1.98127 A30 1.91875 0.00015 0.00000 0.00004 0.00007 1.91881 A31 1.87857 -0.00020 0.00000 0.00093 0.00096 1.87953 A32 1.91900 -0.00015 0.00000 -0.00160 -0.00159 1.91741 A33 1.90408 0.00043 0.00000 0.00118 0.00122 1.90530 A34 1.85630 -0.00002 0.00000 0.00069 0.00067 1.85698 A35 1.98640 -0.00060 0.00000 -0.00017 -0.00024 1.98616 A36 1.91721 -0.00001 0.00000 -0.00057 -0.00057 1.91664 A37 1.90344 0.00044 0.00000 0.00076 0.00080 1.90424 A38 1.91808 0.00027 0.00000 -0.00001 0.00001 1.91809 A39 1.87319 0.00016 0.00000 -0.00070 -0.00069 1.87250 A40 1.86080 -0.00024 0.00000 0.00077 0.00076 1.86156 A41 1.66713 -0.00027 0.00000 -0.00714 -0.00733 1.65980 A42 1.67546 0.00018 0.00000 -0.00340 -0.00334 1.67212 A43 1.71990 0.00024 0.00000 0.00137 0.00148 1.72139 A44 2.09441 0.00046 0.00000 0.00317 0.00315 2.09756 A45 2.02062 -0.00021 0.00000 0.00053 0.00059 2.02121 A46 2.09823 -0.00031 0.00000 -0.00005 -0.00014 2.09809 A47 2.06197 0.00003 0.00000 -0.00001 0.00001 2.06198 A48 2.10094 -0.00018 0.00000 0.00065 0.00056 2.10150 A49 2.10750 0.00011 0.00000 0.00200 0.00193 2.10943 D1 0.06848 -0.00061 0.00000 -0.05844 -0.05853 0.00995 D2 -3.05668 -0.00051 0.00000 -0.06961 -0.06974 -3.12642 D3 -0.03302 0.00020 0.00000 0.02550 0.02548 -0.00754 D4 -2.71546 0.00047 0.00000 0.02776 0.02775 -2.68771 D5 1.92669 0.00056 0.00000 0.01875 0.01848 1.94517 D6 3.08788 0.00008 0.00000 0.03954 0.03958 3.12746 D7 0.40544 0.00034 0.00000 0.04180 0.04186 0.44729 D8 -1.23560 0.00043 0.00000 0.03279 0.03259 -1.20301 D9 -0.07713 0.00075 0.00000 0.06850 0.06860 -0.00854 D10 3.04723 0.00051 0.00000 0.07934 0.07948 3.12671 D11 0.05646 -0.00054 0.00000 -0.05270 -0.05268 0.00378 D12 2.75696 -0.00073 0.00000 -0.06900 -0.06903 2.68793 D13 -1.90107 -0.00075 0.00000 -0.06382 -0.06358 -1.96465 D14 -3.06339 -0.00024 0.00000 -0.06639 -0.06641 -3.12980 D15 -0.36288 -0.00042 0.00000 -0.08270 -0.08277 -0.44565 D16 1.26227 -0.00045 0.00000 -0.07751 -0.07731 1.18496 D17 -0.01387 0.00020 0.00000 0.01609 0.01609 0.00222 D18 2.63127 0.00005 0.00000 0.01829 0.01828 2.64954 D19 -1.89622 0.00087 0.00000 0.01743 0.01731 -1.87892 D20 -2.67908 0.00023 0.00000 0.03220 0.03220 -2.64689 D21 -0.03395 0.00007 0.00000 0.03440 0.03439 0.00044 D22 1.72174 0.00090 0.00000 0.03354 0.03342 1.75516 D23 1.85497 -0.00070 0.00000 0.03673 0.03683 1.89180 D24 -1.78308 -0.00085 0.00000 0.03893 0.03902 -1.74406 D25 -0.02739 -0.00003 0.00000 0.03807 0.03805 0.01066 D26 0.96758 0.00001 0.00000 -0.03078 -0.03095 0.93663 D27 3.07577 0.00071 0.00000 -0.02363 -0.02387 3.05190 D28 -1.15754 0.00015 0.00000 -0.02277 -0.02292 -1.18046 D29 -0.98193 -0.00015 0.00000 -0.03814 -0.03816 -1.02010 D30 1.12625 0.00055 0.00000 -0.03100 -0.03108 1.09517 D31 -3.10705 -0.00001 0.00000 -0.03014 -0.03014 -3.13719 D32 3.07115 0.00005 0.00000 -0.03173 -0.03177 3.03939 D33 -1.10385 0.00074 0.00000 -0.02458 -0.02468 -1.12853 D34 0.94603 0.00019 0.00000 -0.02373 -0.02374 0.92230 D35 -3.02629 -0.00103 0.00000 -0.03093 -0.03072 -3.05702 D36 -0.91419 -0.00058 0.00000 -0.02958 -0.02937 -0.94357 D37 1.21232 -0.00080 0.00000 -0.03016 -0.03001 1.18231 D38 -1.07890 -0.00023 0.00000 -0.03211 -0.03205 -1.11095 D39 1.03320 0.00023 0.00000 -0.03076 -0.03070 1.00250 D40 -3.12347 0.00000 0.00000 -0.03134 -0.03133 3.12838 D41 1.15271 -0.00064 0.00000 -0.03848 -0.03843 1.11428 D42 -3.01837 -0.00019 0.00000 -0.03714 -0.03708 -3.05546 D43 -0.89186 -0.00041 0.00000 -0.03772 -0.03772 -0.92958 D44 1.14816 -0.00045 0.00000 0.01420 0.01398 1.16214 D45 -0.57753 -0.00055 0.00000 0.00485 0.00483 -0.57270 D46 2.95062 -0.00014 0.00000 0.00699 0.00692 2.95754 D47 -1.82785 -0.00013 0.00000 0.00025 0.00011 -1.82774 D48 2.72965 -0.00023 0.00000 -0.00911 -0.00905 2.72060 D49 -0.02538 0.00019 0.00000 -0.00696 -0.00696 -0.03234 D50 -0.00234 -0.00005 0.00000 0.00596 0.00597 0.00363 D51 -2.97414 0.00022 0.00000 -0.01164 -0.01156 -2.98570 D52 2.97426 -0.00032 0.00000 0.01997 0.01989 2.99415 D53 0.00246 -0.00005 0.00000 0.00236 0.00237 0.00483 D54 -1.18380 0.00025 0.00000 -0.01298 -0.01292 -1.19671 D55 0.97461 0.00003 0.00000 -0.01581 -0.01577 0.95884 D56 2.98953 -0.00003 0.00000 -0.01446 -0.01440 2.97513 D57 0.55644 0.00053 0.00000 -0.01438 -0.01438 0.54205 D58 2.71485 0.00031 0.00000 -0.01721 -0.01724 2.69761 D59 -1.55342 0.00025 0.00000 -0.01585 -0.01587 -1.56929 D60 -2.95722 0.00018 0.00000 -0.01752 -0.01750 -2.97472 D61 -0.79881 -0.00004 0.00000 -0.02034 -0.02035 -0.81916 D62 1.21611 -0.00010 0.00000 -0.01899 -0.01899 1.19712 D63 -0.00601 0.00001 0.00000 0.01297 0.01297 0.00697 D64 2.15292 -0.00007 0.00000 0.01240 0.01238 2.16530 D65 -2.09678 -0.00011 0.00000 0.01344 0.01344 -2.08334 D66 -2.16428 0.00007 0.00000 0.01490 0.01492 -2.14936 D67 -0.00535 -0.00002 0.00000 0.01433 0.01433 0.00898 D68 2.02814 -0.00005 0.00000 0.01537 0.01538 2.04352 D69 2.08946 -0.00006 0.00000 0.01430 0.01431 2.10377 D70 -2.03480 -0.00015 0.00000 0.01373 0.01372 -2.02108 D71 -0.00131 -0.00019 0.00000 0.01478 0.01477 0.01346 D72 1.20001 -0.00037 0.00000 -0.01024 -0.01032 1.18969 D73 -0.54872 -0.00051 0.00000 -0.00259 -0.00259 -0.55131 D74 2.98482 -0.00028 0.00000 -0.01227 -0.01230 2.97253 D75 -0.95845 -0.00013 0.00000 -0.00937 -0.00941 -0.96786 D76 -2.70718 -0.00027 0.00000 -0.00171 -0.00168 -2.70886 D77 0.82637 -0.00004 0.00000 -0.01139 -0.01139 0.81498 D78 -2.97538 -0.00007 0.00000 -0.00989 -0.00994 -2.98532 D79 1.55908 -0.00022 0.00000 -0.00223 -0.00221 1.55687 D80 -1.19056 0.00001 0.00000 -0.01191 -0.01192 -1.20248 D81 -1.16636 0.00061 0.00000 0.00206 0.00227 -1.16408 D82 1.80477 0.00031 0.00000 0.01959 0.01974 1.82452 D83 0.57763 0.00050 0.00000 -0.00772 -0.00770 0.56993 D84 -2.73442 0.00020 0.00000 0.00982 0.00976 -2.72466 D85 -2.97340 0.00030 0.00000 0.00257 0.00264 -2.97076 D86 -0.00227 -0.00001 0.00000 0.02010 0.02011 0.01784 Item Value Threshold Converged? Maximum Force 0.006443 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.161984 0.001800 NO RMS Displacement 0.027024 0.001200 NO Predicted change in Energy=-4.075233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111685 1.129752 -1.539767 2 8 0 -1.176649 -0.013868 -2.359204 3 6 0 -1.093811 -1.150641 -1.532107 4 6 0 -0.957866 -0.713598 -0.115766 5 6 0 -0.966804 0.707093 -0.118334 6 1 0 -1.292222 -1.361365 0.697300 7 1 0 -1.309694 1.352535 0.694361 8 8 0 -1.152592 -2.231895 -2.095221 9 8 0 -1.187761 2.205895 -2.110735 10 6 0 1.644313 -0.711200 -0.737368 11 6 0 1.047918 -1.359774 0.335615 12 6 0 1.083470 -0.750889 1.697341 13 6 0 1.090880 0.769474 1.682138 14 6 0 1.051760 1.357581 0.312812 15 6 0 1.645788 0.688828 -0.752908 16 1 0 1.977265 -1.276474 -1.620958 17 1 0 0.877084 -2.447702 0.292697 18 1 0 0.216064 -1.121870 2.305255 19 1 0 0.232275 1.160274 2.290443 20 1 0 0.888737 2.447068 0.262733 21 1 0 1.975134 1.235433 -1.649147 22 1 0 2.013421 -1.119743 2.212670 23 1 0 2.031709 1.138251 2.177759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408391 0.000000 3 C 2.280476 1.408264 0.000000 4 C 2.334390 2.360192 1.488459 0.000000 5 C 1.490000 2.363328 2.337960 1.420721 0.000000 6 H 3.353017 3.342354 2.248117 1.092004 2.247148 7 H 2.253922 3.347987 3.357031 2.246997 1.092997 8 O 3.407473 2.233811 1.220517 2.502276 3.546864 9 O 1.220605 2.233653 3.407341 3.543472 2.502977 10 C 3.410055 3.327830 2.884795 2.675393 3.035241 11 C 3.791923 3.744624 2.849407 2.155100 2.921834 12 C 4.339860 4.701797 3.915315 2.730531 3.102581 13 C 3.919409 4.699762 4.334869 3.103115 2.734896 14 C 2.857350 3.739833 3.781320 2.917544 2.164168 15 C 2.901243 3.322667 3.390604 3.025188 2.688615 16 H 3.916392 3.476544 3.074936 3.346255 3.854861 17 H 4.484562 4.144146 2.982734 2.557538 3.677172 18 H 4.649399 4.992445 4.054867 2.721423 3.258538 19 H 4.059269 4.998290 4.659477 3.273786 2.728621 20 H 2.997668 4.146876 4.482795 3.680083 2.572112 21 H 3.090564 3.463910 3.889148 3.840894 3.358203 22 H 5.376551 5.683445 4.866128 3.796724 4.201506 23 H 4.868367 5.674943 5.363861 4.198471 3.801187 6 7 8 9 10 6 H 0.000000 7 H 2.713958 0.000000 8 O 2.928394 4.544732 0.000000 9 O 4.541071 2.934562 4.437957 0.000000 10 C 3.332300 3.877500 3.461063 4.291413 0.000000 11 C 2.367926 3.611600 3.392904 4.867945 1.388389 12 C 2.648901 3.340299 4.645092 5.329400 2.498785 13 C 3.345079 2.660530 5.320698 4.652032 2.890103 14 C 3.610367 2.392086 4.852023 3.407151 2.394547 15 C 3.865009 3.357077 4.261848 3.489153 1.400115 16 H 4.008874 4.803799 3.306623 4.731191 1.100510 17 H 2.459618 4.402855 3.141386 5.629923 2.159887 18 H 2.217612 3.323492 4.740207 5.704885 3.386163 19 H 3.349755 2.227580 5.714781 4.741329 3.829348 20 H 4.410169 2.493473 5.623136 3.162809 3.397904 21 H 4.787984 4.036811 4.690844 3.340474 2.174894 22 H 3.644448 4.411408 5.460627 6.324498 3.000978 23 H 4.414562 3.662153 6.305237 5.467727 3.473976 11 12 13 14 15 11 C 0.000000 12 C 1.492081 0.000000 13 C 2.519657 1.520457 0.000000 14 C 2.717454 2.522612 1.490790 0.000000 15 C 2.395642 2.897017 2.498775 1.391352 0.000000 16 H 2.167671 3.476523 3.985226 3.396214 2.173890 17 H 1.102095 2.212418 3.510908 3.809343 3.394409 18 H 2.151293 1.122310 2.175031 3.288753 3.830809 19 H 3.292001 2.174591 1.122480 2.149770 3.388550 20 H 3.810865 3.510406 2.206784 1.102754 2.167040 21 H 3.396190 3.992433 3.478000 2.171825 1.100223 22 H 2.124417 1.125356 2.168338 3.266709 3.492956 23 H 3.255990 2.167673 1.125520 2.118120 2.989938 16 17 18 19 20 16 H 0.000000 17 H 2.498849 0.000000 18 H 4.305912 2.499033 0.000000 19 H 4.927655 4.174237 2.282250 0.000000 20 H 4.312533 4.894875 4.166738 2.489656 0.000000 21 H 2.512065 4.306037 4.928336 4.308547 2.510698 22 H 3.837001 2.596350 1.799741 2.894306 4.217738 23 H 4.501567 4.212561 2.901890 1.803093 2.585868 21 22 23 21 H 0.000000 22 H 4.523489 0.000000 23 H 3.828558 2.258338 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 -1.483806 -1.136925 -0.243503 2 8 0 -2.168654 0.008099 0.207570 3 6 0 -1.467912 1.143495 -0.243033 4 6 0 -0.270369 0.704091 -1.010057 5 6 0 -0.277180 -0.716614 -1.009984 6 1 0 0.161688 1.349108 -1.778011 7 1 0 0.149976 -1.364825 -1.779401 8 8 0 -1.947428 2.225665 0.054684 9 8 0 -1.979075 -2.212179 0.053843 10 6 0 0.849698 0.711695 1.419578 11 6 0 1.324063 1.356118 0.284975 12 6 0 2.416703 0.744644 -0.526530 13 6 0 2.410119 -0.775652 -0.505411 14 6 0 1.309917 -1.361159 0.312631 15 6 0 0.839116 -0.688287 1.435774 16 1 0 0.360714 1.279845 2.225321 17 1 0 1.184158 2.443547 0.173009 18 1 0 2.358119 1.111490 -1.585572 19 1 0 2.357675 -1.170553 -1.554822 20 1 0 1.170335 -2.451086 0.219676 21 1 0 0.338535 -1.231993 2.250815 22 1 0 3.396467 1.115600 -0.115577 23 1 0 3.381496 -1.142245 -0.070863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619720 0.8521891 0.6459279 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 468.2413953725 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) = -0.511514876175E-01 A.U. after 15 cycles Convg = 0.3196D-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 0.000905793 -0.000081398 0.001894129 2 8 -0.000193481 0.000106934 -0.000228274 3 6 0.000498154 0.001008996 0.000841330 4 6 -0.000769263 0.011471851 0.000731638 5 6 0.000043409 -0.012245448 -0.001073634 6 1 -0.001557091 0.000483401 0.000417525 7 1 -0.000374122 -0.000673046 -0.000546297 8 8 -0.000118931 -0.000350365 -0.000141110 9 8 -0.000137664 0.000128165 -0.000081487 10 6 0.004151790 0.004926826 -0.003365676 11 6 -0.002084900 -0.001181077 0.003236970 12 6 -0.000435582 -0.001368942 -0.001319979 13 6 -0.000225185 0.001135788 -0.000417380 14 6 -0.001486432 0.000491842 0.000121476 15 6 0.002094387 -0.003119686 0.000164094 16 1 -0.000456034 0.000154770 -0.000523456 17 1 0.000101913 -0.000497210 0.000377470 18 1 -0.000129848 -0.000271702 0.000216456 19 1 0.000147356 0.000259341 0.000304689 20 1 -0.000196020 -0.000245780 -0.000584584 21 1 -0.000350702 -0.000104451 -0.000265352 22 1 0.000372603 -0.000270765 -0.000184022 23 1 0.000199852 0.000241956 0.000425473 ------------------------------------------------------------------- Cartesian Forces: Max 0.012245448 RMS 0.002370213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009817546 RMS 0.001076323 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 --- -0.07955 -0.00569 0.00392 0.00541 0.00755 Eigenvalues --- 0.01050 0.01246 0.01383 0.01880 0.02041 Eigenvalues --- 0.02222 0.02230 0.02408 0.02671 0.02901 Eigenvalues --- 0.02992 0.03465 0.03645 0.03914 0.04011 Eigenvalues --- 0.04100 0.04200 0.04248 0.04449 0.04724 Eigenvalues --- 0.05143 0.07541 0.07900 0.08778 0.09774 Eigenvalues --- 0.09932 0.09986 0.11303 0.11806 0.13975 Eigenvalues --- 0.16100 0.16589 0.16994 0.21003 0.23191 Eigenvalues --- 0.28076 0.29552 0.29969 0.31810 0.32177 Eigenvalues --- 0.33019 0.33112 0.35218 0.36299 0.37451 Eigenvalues --- 0.37961 0.39459 0.40306 0.40625 0.41171 Eigenvalues --- 0.42374 0.44958 0.48054 0.58226 0.63722 Eigenvalues --- 0.83304 1.18845 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: R11 R9 D48 D84 D18 1 0.55239 0.54289 0.15482 -0.15307 0.15109 D4 D20 D83 D45 D7 1 -0.13436 -0.13264 -0.12976 0.12509 -0.12424 RFO step: Lambda0=7.009520415D-06 Lambda=-5.74056423D-03. 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)= 0.03289803 RMS(Int)= 0.00052412 Iteration 2 RMS(Cart)= 0.00070135 RMS(Int)= 0.00012609 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66147 -0.00113 0.00000 0.00108 0.00113 2.66260 R2 2.81569 -0.00128 0.00000 -0.00451 -0.00455 2.81114 R3 2.30661 0.00016 0.00000 0.00048 0.00048 2.30709 R4 2.66123 -0.00101 0.00000 -0.00185 -0.00177 2.65946 R5 2.81278 -0.00036 0.00000 0.00419 0.00419 2.81697 R6 2.30644 0.00038 0.00000 0.00043 0.00043 2.30687 R7 2.68477 -0.00982 0.00000 -0.01855 -0.01881 2.66597 R8 2.06359 0.00050 0.00000 0.00363 0.00363 2.06722 R9 4.07255 0.00164 0.00000 -0.06113 -0.06119 4.01136 R10 2.06547 -0.00069 0.00000 -0.00098 -0.00098 2.06449 R11 4.08969 0.00049 0.00000 0.03736 0.03730 4.12699 R12 2.62368 0.00493 0.00000 0.01640 0.01642 2.64010 R13 2.64583 -0.00321 0.00000 -0.00371 -0.00371 2.64213 R14 2.07966 0.00020 0.00000 -0.00036 -0.00036 2.07930 R15 2.81962 -0.00177 0.00000 -0.00277 -0.00266 2.81696 R16 2.08266 0.00046 0.00000 0.00250 0.00250 2.08516 R17 2.87325 0.00027 0.00000 0.00267 0.00286 2.87610 R18 2.12086 0.00031 0.00000 0.00094 0.00094 2.12180 R19 2.12661 0.00031 0.00000 0.00009 0.00009 2.12670 R20 2.81718 -0.00033 0.00000 -0.00177 -0.00173 2.81546 R21 2.12118 0.00014 0.00000 0.00007 0.00007 2.12125 R22 2.12692 0.00043 0.00000 0.00120 0.00120 2.12812 R23 2.62927 0.00136 0.00000 0.00693 0.00691 2.63619 R24 2.08390 -0.00019 0.00000 -0.00031 -0.00031 2.08360 R25 2.07912 0.00006 0.00000 -0.00030 -0.00030 2.07882 A1 1.90625 0.00016 0.00000 -0.00034 -0.00063 1.90562 A2 2.02736 -0.00011 0.00000 -0.00034 -0.00020 2.02716 A3 2.34956 -0.00006 0.00000 0.00064 0.00078 2.35034 A4 1.88708 -0.00222 0.00000 -0.00469 -0.00492 1.88215 A5 1.90415 0.00017 0.00000 0.00069 0.00047 1.90462 A6 2.02785 -0.00005 0.00000 0.00186 0.00196 2.02981 A7 2.35116 -0.00012 0.00000 -0.00259 -0.00249 2.34866 A8 1.86640 0.00059 0.00000 -0.00124 -0.00122 1.86519 A9 2.10174 -0.00018 0.00000 -0.00134 -0.00134 2.10041 A10 1.76834 -0.00129 0.00000 0.00104 0.00131 1.76966 A11 2.20508 -0.00051 0.00000 -0.00227 -0.00234 2.20274 A12 1.88185 0.00052 0.00000 0.00541 0.00497 1.88682 A13 1.52194 0.00076 0.00000 0.00312 0.00328 1.52522 A14 1.86084 0.00130 0.00000 0.00518 0.00510 1.86594 A15 2.10751 -0.00063 0.00000 -0.00037 -0.00018 2.10733 A16 1.76755 -0.00173 0.00000 -0.02631 -0.02603 1.74152 A17 2.20327 -0.00066 0.00000 -0.00501 -0.00512 2.19815 A18 1.86956 0.00126 0.00000 -0.00105 -0.00147 1.86809 A19 1.53777 0.00018 0.00000 0.02344 0.02362 1.56140 A20 2.06706 -0.00099 0.00000 -0.00485 -0.00482 2.06224 A21 2.10657 0.00073 0.00000 -0.00176 -0.00193 2.10464 A22 2.09947 0.00016 0.00000 0.00293 0.00272 2.10219 A23 1.66882 0.00013 0.00000 0.00517 0.00521 1.67402 A24 1.66189 -0.00053 0.00000 0.01173 0.01148 1.67337 A25 1.71485 0.00060 0.00000 -0.00134 -0.00119 1.71366 A26 2.09953 0.00032 0.00000 0.00268 0.00259 2.10212 A27 2.09166 0.00020 0.00000 -0.00364 -0.00374 2.08792 A28 2.02870 -0.00060 0.00000 -0.00485 -0.00479 2.02391 A29 1.98127 -0.00009 0.00000 -0.00139 -0.00152 1.97975 A30 1.91881 -0.00001 0.00000 -0.00001 -0.00001 1.91881 A31 1.87953 -0.00020 0.00000 0.00376 0.00382 1.88335 A32 1.91741 -0.00017 0.00000 -0.00224 -0.00221 1.91520 A33 1.90530 0.00049 0.00000 0.00165 0.00169 1.90698 A34 1.85698 0.00000 0.00000 -0.00164 -0.00166 1.85532 A35 1.98616 -0.00056 0.00000 -0.00188 -0.00208 1.98408 A36 1.91664 -0.00017 0.00000 0.00322 0.00325 1.91989 A37 1.90424 0.00060 0.00000 -0.00118 -0.00111 1.90314 A38 1.91809 0.00032 0.00000 0.00042 0.00051 1.91860 A39 1.87250 0.00012 0.00000 -0.00280 -0.00278 1.86972 A40 1.86156 -0.00028 0.00000 0.00233 0.00231 1.86387 A41 1.65980 -0.00059 0.00000 -0.00938 -0.00951 1.65030 A42 1.67212 0.00035 0.00000 0.00243 0.00241 1.67454 A43 1.72139 0.00034 0.00000 0.00703 0.00711 1.72849 A44 2.09756 0.00066 0.00000 -0.00115 -0.00122 2.09634 A45 2.02121 -0.00026 0.00000 -0.00158 -0.00144 2.01978 A46 2.09809 -0.00044 0.00000 0.00261 0.00254 2.10064 A47 2.06198 0.00012 0.00000 -0.00152 -0.00156 2.06042 A48 2.10150 -0.00026 0.00000 -0.00133 -0.00155 2.09995 A49 2.10943 0.00004 0.00000 -0.00152 -0.00174 2.10769 D1 0.00995 0.00012 0.00000 0.03906 0.03889 0.04884 D2 -3.12642 0.00035 0.00000 0.04457 0.04434 -3.08207 D3 -0.00754 -0.00009 0.00000 -0.03332 -0.03333 -0.04087 D4 -2.68771 0.00002 0.00000 -0.03163 -0.03161 -2.71932 D5 1.94517 0.00102 0.00000 -0.04330 -0.04366 1.90151 D6 3.12746 -0.00039 0.00000 -0.04027 -0.04023 3.08723 D7 0.44729 -0.00028 0.00000 -0.03858 -0.03850 0.40879 D8 -1.20301 0.00073 0.00000 -0.05025 -0.05056 -1.25357 D9 -0.00854 -0.00012 0.00000 -0.02996 -0.02985 -0.03839 D10 3.12671 -0.00021 0.00000 -0.03576 -0.03559 3.09112 D11 0.00378 0.00008 0.00000 0.00901 0.00902 0.01281 D12 2.68793 -0.00025 0.00000 -0.00095 -0.00092 2.68701 D13 -1.96465 -0.00017 0.00000 0.00305 0.00343 -1.96122 D14 -3.12980 0.00019 0.00000 0.01631 0.01623 -3.11357 D15 -0.44565 -0.00014 0.00000 0.00635 0.00628 -0.43937 D16 1.18496 -0.00005 0.00000 0.01034 0.01063 1.19559 D17 0.00222 0.00001 0.00000 0.01435 0.01436 0.01657 D18 2.64954 -0.00005 0.00000 0.01439 0.01445 2.66399 D19 -1.87892 0.00090 0.00000 0.04220 0.04209 -1.83683 D20 -2.64689 0.00022 0.00000 0.02473 0.02469 -2.62220 D21 0.00044 0.00016 0.00000 0.02477 0.02478 0.02522 D22 1.75516 0.00111 0.00000 0.05258 0.05242 1.80759 D23 1.89180 -0.00097 0.00000 0.01729 0.01743 1.90923 D24 -1.74406 -0.00103 0.00000 0.01733 0.01752 -1.72654 D25 0.01066 -0.00008 0.00000 0.04514 0.04517 0.05583 D26 0.93663 0.00055 0.00000 -0.03996 -0.04010 0.89654 D27 3.05190 0.00081 0.00000 -0.03437 -0.03450 3.01740 D28 -1.18046 0.00019 0.00000 -0.03711 -0.03719 -1.21765 D29 -1.02010 0.00027 0.00000 -0.04091 -0.04105 -1.06115 D30 1.09517 0.00053 0.00000 -0.03532 -0.03546 1.05972 D31 -3.13719 -0.00009 0.00000 -0.03807 -0.03814 3.10785 D32 3.03939 0.00045 0.00000 -0.04063 -0.04071 2.99868 D33 -1.12853 0.00070 0.00000 -0.03504 -0.03511 -1.16364 D34 0.92230 0.00008 0.00000 -0.03779 -0.03780 0.88449 D35 -3.05702 -0.00130 0.00000 -0.03063 -0.03052 -3.08754 D36 -0.94357 -0.00068 0.00000 -0.03302 -0.03299 -0.97656 D37 1.18231 -0.00097 0.00000 -0.02823 -0.02821 1.15410 D38 -1.11095 -0.00016 0.00000 -0.03607 -0.03589 -1.14684 D39 1.00250 0.00046 0.00000 -0.03845 -0.03836 0.96414 D40 3.12838 0.00017 0.00000 -0.03367 -0.03358 3.09480 D41 1.11428 -0.00055 0.00000 -0.03310 -0.03289 1.08139 D42 -3.05546 0.00007 0.00000 -0.03549 -0.03537 -3.09082 D43 -0.92958 -0.00022 0.00000 -0.03070 -0.03059 -0.96017 D44 1.16214 -0.00110 0.00000 0.00850 0.00828 1.17042 D45 -0.57270 -0.00062 0.00000 -0.00895 -0.00894 -0.58165 D46 2.95754 -0.00027 0.00000 0.00924 0.00918 2.96672 D47 -1.82774 -0.00030 0.00000 0.03572 0.03552 -1.79222 D48 2.72060 0.00018 0.00000 0.01827 0.01830 2.73890 D49 -0.03234 0.00052 0.00000 0.03646 0.03642 0.00408 D50 0.00363 -0.00001 0.00000 0.01141 0.01139 0.01502 D51 -2.98570 0.00070 0.00000 0.04365 0.04369 -2.94201 D52 2.99415 -0.00075 0.00000 -0.01611 -0.01622 2.97792 D53 0.00483 -0.00004 0.00000 0.01613 0.01607 0.02090 D54 -1.19671 0.00065 0.00000 -0.02650 -0.02647 -1.22318 D55 0.95884 0.00034 0.00000 -0.03045 -0.03046 0.92839 D56 2.97513 0.00022 0.00000 -0.03033 -0.03031 2.94482 D57 0.54205 0.00054 0.00000 -0.01279 -0.01279 0.52926 D58 2.69761 0.00023 0.00000 -0.01674 -0.01678 2.68083 D59 -1.56929 0.00011 0.00000 -0.01661 -0.01663 -1.58592 D60 -2.97472 0.00037 0.00000 -0.03016 -0.03013 -3.00485 D61 -0.81916 0.00006 0.00000 -0.03412 -0.03412 -0.85328 D62 1.19712 -0.00006 0.00000 -0.03399 -0.03397 1.16315 D63 0.00697 -0.00006 0.00000 0.02934 0.02929 0.03625 D64 2.16530 -0.00018 0.00000 0.03101 0.03095 2.19625 D65 -2.08334 -0.00026 0.00000 0.03496 0.03494 -2.04841 D66 -2.14936 0.00016 0.00000 0.03207 0.03206 -2.11729 D67 0.00898 0.00004 0.00000 0.03374 0.03372 0.04270 D68 2.04352 -0.00004 0.00000 0.03770 0.03771 2.08123 D69 2.10377 -0.00002 0.00000 0.03437 0.03434 2.13811 D70 -2.02108 -0.00014 0.00000 0.03603 0.03600 -1.98508 D71 0.01346 -0.00023 0.00000 0.03999 0.03999 0.05345 D72 1.18969 -0.00060 0.00000 -0.03244 -0.03253 1.15716 D73 -0.55131 -0.00078 0.00000 -0.02939 -0.02940 -0.58071 D74 2.97253 -0.00057 0.00000 -0.02964 -0.02967 2.94286 D75 -0.96786 -0.00022 0.00000 -0.03562 -0.03568 -1.00354 D76 -2.70886 -0.00040 0.00000 -0.03257 -0.03254 -2.74140 D77 0.81498 -0.00019 0.00000 -0.03283 -0.03281 0.78217 D78 -2.98532 -0.00012 0.00000 -0.03706 -0.03714 -3.02246 D79 1.55687 -0.00030 0.00000 -0.03401 -0.03401 1.52286 D80 -1.20248 -0.00009 0.00000 -0.03426 -0.03428 -1.23675 D81 -1.16408 0.00101 0.00000 0.01698 0.01713 -1.14695 D82 1.82452 0.00026 0.00000 -0.01539 -0.01529 1.80922 D83 0.56993 0.00065 0.00000 0.00721 0.00720 0.57713 D84 -2.72466 -0.00010 0.00000 -0.02516 -0.02523 -2.74988 D85 -2.97076 0.00049 0.00000 0.00652 0.00656 -2.96420 D86 0.01784 -0.00026 0.00000 -0.02585 -0.02586 -0.00802 Item Value Threshold Converged? Maximum Force 0.009818 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.112997 0.001800 NO RMS Displacement 0.032862 0.001200 NO Predicted change in Energy=-6.170425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122284 1.135787 -1.508459 2 8 0 -1.123131 0.013010 -2.359703 3 6 0 -1.049561 -1.138714 -1.554291 4 6 0 -0.945495 -0.729202 -0.124751 5 6 0 -0.976172 0.681009 -0.099644 6 1 0 -1.293832 -1.397349 0.668289 7 1 0 -1.332793 1.300078 0.726845 8 8 0 -1.095495 -2.210258 -2.137297 9 8 0 -1.247343 2.222326 -2.050940 10 6 0 1.642249 -0.722140 -0.735069 11 6 0 1.027094 -1.354694 0.348115 12 6 0 1.062579 -0.735874 1.703809 13 6 0 1.109508 0.785075 1.673800 14 6 0 1.061376 1.358213 0.299417 15 6 0 1.651444 0.675673 -0.764543 16 1 0 1.955092 -1.300504 -1.617299 17 1 0 0.857547 -2.444617 0.318925 18 1 0 0.176259 -1.076051 2.303318 19 1 0 0.274455 1.207285 2.293859 20 1 0 0.896717 2.446840 0.240365 21 1 0 1.953173 1.209890 -1.677624 22 1 0 1.973471 -1.124946 2.238066 23 1 0 2.071878 1.132327 2.144423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408988 0.000000 3 C 2.276125 1.407327 0.000000 4 C 2.328967 2.361662 1.490676 0.000000 5 C 1.487592 2.361289 2.330831 1.410768 0.000000 6 H 3.344315 3.344696 2.250872 1.093925 2.238348 7 H 2.251197 3.350714 3.351344 2.234546 1.092479 8 O 3.404728 2.234536 1.220743 2.503271 3.539165 9 O 1.220857 2.234243 3.403288 3.537349 2.501349 10 C 3.419454 3.290472 2.844380 2.658751 3.037880 11 C 3.777458 3.718381 2.824587 2.122722 2.890960 12 C 4.312239 4.674429 3.903669 2.715886 3.068633 13 C 3.902649 4.674389 4.333949 3.122637 2.739707 14 C 2.843635 3.694937 3.758581 2.926560 2.183909 15 C 2.908382 3.268321 3.348303 3.021110 2.710440 16 H 3.926526 3.428111 3.009666 3.311720 3.849932 17 H 4.480888 4.139815 2.975127 2.527935 3.647912 18 H 4.594354 4.961677 4.048174 2.697064 3.192113 19 H 4.051372 5.003517 4.697339 3.329855 2.751344 20 H 2.975502 4.094346 4.457015 3.689756 2.596436 21 H 3.080998 3.370668 3.814127 3.817561 3.369095 22 H 5.360137 5.658920 4.849834 3.776226 4.174537 23 H 4.852445 5.634545 5.346166 4.209392 3.811841 6 7 8 9 10 6 H 0.000000 7 H 2.698345 0.000000 8 O 2.927707 4.536748 0.000000 9 O 4.527518 2.928128 4.436025 0.000000 10 C 3.323536 3.882967 3.417013 4.330258 0.000000 11 C 2.343294 3.572159 3.378556 4.870688 1.397079 12 C 2.657541 3.292016 4.645986 5.308938 2.506857 13 C 3.398540 2.669604 5.325271 4.636176 2.891048 14 C 3.643651 2.432718 4.829457 3.406032 2.394878 15 C 3.876220 3.394082 4.214110 3.528444 1.398154 16 H 3.973512 4.802939 3.225544 4.780582 1.100321 17 H 2.418110 4.357376 3.146796 5.641558 2.166470 18 H 2.222098 3.226220 4.756348 5.644953 3.392076 19 H 3.447626 2.246639 5.761207 4.714176 3.842908 20 H 4.445157 2.553907 5.595601 3.146026 3.398488 21 H 4.779545 4.072736 4.604681 3.377528 2.172055 22 H 3.635061 4.369887 5.453463 6.322456 3.018525 23 H 4.461641 3.691808 6.287945 5.459523 3.451826 11 12 13 14 15 11 C 0.000000 12 C 1.490672 0.000000 13 C 2.518500 1.521968 0.000000 14 C 2.713560 2.521411 1.489877 0.000000 15 C 2.397960 2.903788 2.500236 1.395010 0.000000 16 H 2.174159 3.484988 3.986976 3.397249 2.173631 17 H 1.103418 2.209014 3.511421 3.808338 3.397115 18 H 2.150438 1.122808 2.175095 3.274858 3.828379 19 H 3.303956 2.178340 1.122519 2.149377 3.395958 20 H 3.805295 3.506971 2.204876 1.102592 2.171747 21 H 3.396812 4.001654 3.481994 2.173935 1.100066 22 H 2.126107 1.125403 2.170946 3.279689 3.515906 23 H 3.240921 2.168640 1.126155 2.115700 2.974455 16 17 18 19 20 16 H 0.000000 17 H 2.502512 0.000000 18 H 4.311133 2.504983 0.000000 19 H 4.940719 4.192463 2.285467 0.000000 20 H 4.314355 4.892244 4.145552 2.478012 0.000000 21 H 2.511119 4.306045 4.922484 4.311702 2.514920 22 H 3.859404 2.582619 1.799061 2.886013 4.231769 23 H 4.481390 4.195422 2.914713 1.805181 2.595069 21 22 23 21 H 0.000000 22 H 4.559002 0.000000 23 H 3.824676 2.261357 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 1.472697 1.141533 -0.248906 2 8 0 2.141598 0.000769 0.237382 3 6 0 1.457912 -1.134508 -0.236210 4 6 0 0.267453 -0.696447 -1.019169 5 6 0 0.270373 0.714308 -1.013644 6 1 0 -0.145824 -1.338726 -1.802336 7 1 0 -0.160666 1.359506 -1.782692 8 8 0 1.943079 -2.217147 0.051398 9 8 0 1.980452 2.218613 0.020494 10 6 0 -0.841658 -0.763683 1.396262 11 6 0 -1.319703 -1.357766 0.225636 12 6 0 -2.409185 -0.710500 -0.559335 13 6 0 -2.410187 0.807902 -0.455222 14 6 0 -1.294921 1.351869 0.369407 15 6 0 -0.820227 0.632548 1.466355 16 1 0 -0.339632 -1.368383 2.166336 17 1 0 -1.195457 -2.443769 0.075003 18 1 0 -2.338236 -1.016530 -1.637300 19 1 0 -2.384868 1.263109 -1.480987 20 1 0 -1.144147 2.442525 0.310697 21 1 0 -0.283983 1.139443 2.282225 22 1 0 -3.391550 -1.109168 -0.181770 23 1 0 -3.371978 1.142577 0.025586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620843 0.8578359 0.6502952 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 468.7908480140 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) = -0.510829729110E-01 A.U. after 18 cycles Convg = 0.6828D-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 0.001044693 0.002028556 0.000638108 2 8 -0.001351344 -0.000343037 0.000042200 3 6 -0.000301751 -0.001165394 -0.000157434 4 6 0.000428593 -0.000825546 0.001593028 5 6 0.001099971 0.000185755 0.000008751 6 1 -0.002253095 0.000569485 -0.000286625 7 1 0.000642260 0.000240371 -0.000216428 8 8 0.000354899 0.000079071 -0.000036559 9 8 0.000466326 -0.000124517 -0.000110895 10 6 0.000172237 0.002527796 0.001675568 11 6 0.000816191 -0.000079392 -0.002499474 12 6 -0.000117078 0.000244194 -0.000107347 13 6 0.000685826 0.000299207 -0.000485120 14 6 -0.001941196 -0.001345367 -0.001743930 15 6 -0.001642800 -0.001836235 0.001925216 16 1 0.000413105 -0.000028857 0.000084806 17 1 0.000585492 0.000084929 -0.000004155 18 1 -0.000007946 -0.000307103 0.000042515 19 1 0.000318025 -0.000096787 0.000199543 20 1 -0.000554219 -0.000511083 -0.001068385 21 1 0.000946248 0.000219273 0.000226149 22 1 0.000371047 0.000027419 -0.000350268 23 1 -0.000175485 0.000157264 0.000630734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527796 RMS 0.000929991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002352515 RMS 0.000530012 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 12 13 14 15 16 Eigenvalues --- -0.08099 -0.00583 0.00541 0.00704 0.00957 Eigenvalues --- 0.01164 0.01301 0.01394 0.01919 0.02064 Eigenvalues --- 0.02228 0.02236 0.02554 0.02680 0.02992 Eigenvalues --- 0.03080 0.03467 0.03606 0.03919 0.04018 Eigenvalues --- 0.04099 0.04229 0.04248 0.04474 0.04761 Eigenvalues --- 0.05231 0.07541 0.07897 0.08779 0.09757 Eigenvalues --- 0.09885 0.09921 0.11304 0.11801 0.13978 Eigenvalues --- 0.16095 0.16603 0.17010 0.21054 0.23322 Eigenvalues --- 0.28075 0.29544 0.30004 0.31811 0.32186 Eigenvalues --- 0.33021 0.33110 0.35220 0.36379 0.37446 Eigenvalues --- 0.37969 0.39795 0.40307 0.40630 0.41154 Eigenvalues --- 0.42411 0.44959 0.48073 0.58517 0.63744 Eigenvalues --- 0.83289 1.18843 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: R11 R9 D48 D84 D18 1 0.55528 0.54820 0.14861 -0.14753 0.14288 D20 D83 D73 D45 D4 1 -0.13776 -0.12959 0.12956 0.12501 -0.12417 RFO step: Lambda0=1.285394436D-05 Lambda=-5.97603663D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02794184 RMS(Int)= 0.00035775 Iteration 2 RMS(Cart)= 0.00042749 RMS(Int)= 0.00012211 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66260 0.00073 0.00000 -0.00218 -0.00220 2.66040 R2 2.81114 -0.00013 0.00000 -0.00099 -0.00101 2.81013 R3 2.30709 -0.00011 0.00000 0.00019 0.00019 2.30727 R4 2.65946 0.00035 0.00000 0.00139 0.00140 2.66086 R5 2.81697 0.00023 0.00000 -0.00189 -0.00186 2.81511 R6 2.30687 -0.00007 0.00000 0.00025 0.00025 2.30712 R7 2.66597 0.00079 0.00000 0.02010 0.02000 2.68597 R8 2.06722 0.00016 0.00000 -0.00108 -0.00108 2.06614 R9 4.01136 0.00170 0.00000 0.08392 0.08401 4.09537 R10 2.06449 -0.00024 0.00000 -0.00146 -0.00146 2.06303 R11 4.12699 -0.00235 0.00000 -0.07520 -0.07535 4.05164 R12 2.64010 -0.00123 0.00000 -0.01176 -0.01159 2.62851 R13 2.64213 -0.00217 0.00000 -0.00221 -0.00187 2.64025 R14 2.07930 0.00006 0.00000 0.00073 0.00073 2.08004 R15 2.81696 -0.00037 0.00000 -0.00287 -0.00292 2.81404 R16 2.08516 -0.00017 0.00000 -0.00126 -0.00126 2.08390 R17 2.87610 -0.00026 0.00000 -0.00080 -0.00104 2.87506 R18 2.12180 0.00012 0.00000 0.00032 0.00032 2.12212 R19 2.12670 0.00012 0.00000 0.00140 0.00140 2.12810 R20 2.81546 -0.00003 0.00000 0.00456 0.00442 2.81988 R21 2.12125 -0.00016 0.00000 -0.00043 -0.00043 2.12082 R22 2.12812 0.00016 0.00000 0.00008 0.00008 2.12820 R23 2.63619 -0.00194 0.00000 0.00005 0.00021 2.63640 R24 2.08360 -0.00036 0.00000 -0.00063 -0.00063 2.08297 R25 2.07882 0.00018 0.00000 0.00104 0.00104 2.07987 A1 1.90562 -0.00039 0.00000 -0.00012 -0.00019 1.90543 A2 2.02716 0.00004 0.00000 0.00053 0.00057 2.02772 A3 2.35034 0.00035 0.00000 -0.00047 -0.00044 2.34990 A4 1.88215 0.00051 0.00000 0.00286 0.00281 1.88496 A5 1.90462 -0.00041 0.00000 0.00255 0.00257 1.90719 A6 2.02981 0.00016 0.00000 -0.00356 -0.00357 2.02625 A7 2.34866 0.00026 0.00000 0.00101 0.00100 2.34967 A8 1.86519 0.00013 0.00000 -0.00531 -0.00541 1.85977 A9 2.10041 -0.00035 0.00000 0.00048 0.00029 2.10070 A10 1.76966 -0.00006 0.00000 0.00992 0.00985 1.77951 A11 2.20274 0.00000 0.00000 0.00201 0.00227 2.20501 A12 1.88682 -0.00108 0.00000 -0.02491 -0.02495 1.86187 A13 1.52522 0.00143 0.00000 0.02025 0.02027 1.54549 A14 1.86594 0.00019 0.00000 -0.00060 -0.00060 1.86534 A15 2.10733 -0.00033 0.00000 0.00007 -0.00025 2.10709 A16 1.74152 -0.00056 0.00000 -0.01558 -0.01547 1.72604 A17 2.19815 0.00034 0.00000 0.00806 0.00825 2.20640 A18 1.86809 0.00057 0.00000 0.02068 0.02044 1.88853 A19 1.56140 -0.00046 0.00000 -0.01972 -0.01969 1.54171 A20 2.06224 0.00022 0.00000 0.00061 0.00046 2.06270 A21 2.10464 -0.00002 0.00000 0.00120 0.00121 2.10585 A22 2.10219 -0.00020 0.00000 -0.00429 -0.00425 2.09793 A23 1.67402 0.00049 0.00000 -0.00327 -0.00346 1.67057 A24 1.67337 -0.00024 0.00000 -0.02253 -0.02229 1.65108 A25 1.71366 0.00028 0.00000 0.00717 0.00706 1.72072 A26 2.10212 -0.00063 0.00000 -0.00046 -0.00079 2.10134 A27 2.08792 0.00043 0.00000 0.00986 0.01003 2.09795 A28 2.02391 -0.00001 0.00000 -0.00213 -0.00219 2.02172 A29 1.97975 0.00018 0.00000 0.00930 0.00897 1.98872 A30 1.91881 -0.00016 0.00000 -0.00278 -0.00266 1.91615 A31 1.88335 -0.00023 0.00000 -0.00437 -0.00432 1.87903 A32 1.91520 0.00017 0.00000 0.00198 0.00209 1.91729 A33 1.90698 -0.00008 0.00000 -0.00353 -0.00344 1.90354 A34 1.85532 0.00011 0.00000 -0.00141 -0.00147 1.85385 A35 1.98408 -0.00058 0.00000 -0.00658 -0.00696 1.97712 A36 1.91989 0.00014 0.00000 0.00098 0.00119 1.92108 A37 1.90314 0.00006 0.00000 0.00062 0.00065 1.90379 A38 1.91860 0.00035 0.00000 0.00518 0.00525 1.92386 A39 1.86972 0.00038 0.00000 0.00278 0.00294 1.87266 A40 1.86387 -0.00033 0.00000 -0.00281 -0.00288 1.86099 A41 1.65030 0.00033 0.00000 0.01156 0.01171 1.66200 A42 1.67454 0.00062 0.00000 0.01910 0.01913 1.69367 A43 1.72849 -0.00069 0.00000 -0.01915 -0.01913 1.70936 A44 2.09634 -0.00039 0.00000 -0.01416 -0.01443 2.08191 A45 2.01978 0.00037 0.00000 0.01215 0.01214 2.03192 A46 2.10064 -0.00009 0.00000 -0.00273 -0.00253 2.09811 A47 2.06042 0.00074 0.00000 0.00679 0.00667 2.06709 A48 2.09995 -0.00034 0.00000 -0.00284 -0.00280 2.09716 A49 2.10769 -0.00034 0.00000 -0.00397 -0.00390 2.10379 D1 0.04884 -0.00057 0.00000 0.01134 0.01131 0.06014 D2 -3.08207 -0.00032 0.00000 0.01558 0.01552 -3.06655 D3 -0.04087 0.00049 0.00000 -0.01886 -0.01880 -0.05967 D4 -2.71932 -0.00001 0.00000 -0.03557 -0.03558 -2.75489 D5 1.90151 0.00096 0.00000 -0.00266 -0.00283 1.89868 D6 3.08723 0.00018 0.00000 -0.02420 -0.02411 3.06312 D7 0.40879 -0.00032 0.00000 -0.04091 -0.04089 0.36790 D8 -1.25357 0.00064 0.00000 -0.00800 -0.00814 -1.26171 D9 -0.03839 0.00044 0.00000 0.00012 0.00020 -0.03818 D10 3.09112 0.00057 0.00000 0.00042 0.00054 3.09166 D11 0.01281 -0.00014 0.00000 -0.01206 -0.01206 0.00075 D12 2.68701 -0.00054 0.00000 -0.01693 -0.01684 2.67017 D13 -1.96122 0.00103 0.00000 0.01310 0.01323 -1.94799 D14 -3.11357 -0.00030 0.00000 -0.01240 -0.01244 -3.12602 D15 -0.43937 -0.00070 0.00000 -0.01727 -0.01722 -0.45659 D16 1.19559 0.00087 0.00000 0.01276 0.01285 1.20843 D17 0.01657 -0.00020 0.00000 0.01824 0.01820 0.03478 D18 2.66399 0.00010 0.00000 0.03314 0.03309 2.69708 D19 -1.83683 0.00012 0.00000 0.02757 0.02755 -1.80927 D20 -2.62220 0.00035 0.00000 0.02419 0.02424 -2.59795 D21 0.02522 0.00065 0.00000 0.03910 0.03913 0.06435 D22 1.80759 0.00066 0.00000 0.03352 0.03359 1.84118 D23 1.90923 -0.00067 0.00000 0.01646 0.01651 1.92574 D24 -1.72654 -0.00038 0.00000 0.03137 0.03140 -1.69514 D25 0.05583 -0.00036 0.00000 0.02579 0.02586 0.08169 D26 0.89654 0.00077 0.00000 -0.02621 -0.02618 0.87036 D27 3.01740 0.00018 0.00000 -0.03144 -0.03147 2.98593 D28 -1.21765 0.00016 0.00000 -0.03711 -0.03720 -1.25485 D29 -1.06115 0.00104 0.00000 -0.01589 -0.01565 -1.07680 D30 1.05972 0.00044 0.00000 -0.02113 -0.02094 1.03877 D31 3.10785 0.00043 0.00000 -0.02680 -0.02667 3.08118 D32 2.99868 0.00070 0.00000 -0.02088 -0.02064 2.97804 D33 -1.16364 0.00011 0.00000 -0.02611 -0.02593 -1.18957 D34 0.88449 0.00009 0.00000 -0.03178 -0.03166 0.85283 D35 -3.08754 -0.00031 0.00000 -0.02174 -0.02172 -3.10925 D36 -0.97656 -0.00055 0.00000 -0.03122 -0.03110 -1.00766 D37 1.15410 -0.00064 0.00000 -0.03349 -0.03334 1.12075 D38 -1.14684 -0.00015 0.00000 -0.02228 -0.02251 -1.16934 D39 0.96414 -0.00039 0.00000 -0.03176 -0.03189 0.93225 D40 3.09480 -0.00048 0.00000 -0.03402 -0.03413 3.06066 D41 1.08139 0.00017 0.00000 -0.01650 -0.01674 1.06465 D42 -3.09082 -0.00007 0.00000 -0.02598 -0.02612 -3.11694 D43 -0.96017 -0.00016 0.00000 -0.02824 -0.02836 -0.98853 D44 1.17042 -0.00056 0.00000 -0.02280 -0.02268 1.14775 D45 -0.58165 -0.00044 0.00000 0.00589 0.00584 -0.57581 D46 2.96672 0.00017 0.00000 -0.01402 -0.01408 2.95264 D47 -1.79222 -0.00056 0.00000 -0.00686 -0.00670 -1.79892 D48 2.73890 -0.00044 0.00000 0.02182 0.02181 2.76071 D49 0.00408 0.00017 0.00000 0.00191 0.00189 0.00597 D50 0.01502 0.00008 0.00000 0.01033 0.01037 0.02538 D51 -2.94201 -0.00019 0.00000 0.01085 0.01093 -2.93108 D52 2.97792 0.00010 0.00000 -0.00499 -0.00495 2.97297 D53 0.02090 -0.00017 0.00000 -0.00448 -0.00439 0.01651 D54 -1.22318 -0.00011 0.00000 -0.02284 -0.02287 -1.24605 D55 0.92839 0.00012 0.00000 -0.01568 -0.01567 0.91271 D56 2.94482 0.00004 0.00000 -0.02127 -0.02120 2.92362 D57 0.52926 0.00017 0.00000 -0.04069 -0.04073 0.48853 D58 2.68083 0.00041 0.00000 -0.03352 -0.03354 2.64729 D59 -1.58592 0.00033 0.00000 -0.03911 -0.03906 -1.62499 D60 -3.00485 -0.00030 0.00000 -0.01880 -0.01892 -3.02377 D61 -0.85328 -0.00007 0.00000 -0.01164 -0.01172 -0.86500 D62 1.16315 -0.00015 0.00000 -0.01723 -0.01725 1.14590 D63 0.03625 0.00005 0.00000 0.05728 0.05739 0.09364 D64 2.19625 0.00019 0.00000 0.06004 0.06011 2.25636 D65 -2.04841 -0.00011 0.00000 0.05756 0.05769 -1.99072 D66 -2.11729 0.00000 0.00000 0.05275 0.05279 -2.06450 D67 0.04270 0.00014 0.00000 0.05551 0.05551 0.09821 D68 2.08123 -0.00016 0.00000 0.05304 0.05309 2.13433 D69 2.13811 -0.00019 0.00000 0.05535 0.05534 2.19346 D70 -1.98508 -0.00005 0.00000 0.05811 0.05806 -1.92702 D71 0.05345 -0.00034 0.00000 0.05563 0.05564 0.10910 D72 1.15716 0.00055 0.00000 -0.01553 -0.01556 1.14160 D73 -0.58071 -0.00030 0.00000 -0.04230 -0.04210 -0.62281 D74 2.94286 0.00001 0.00000 -0.02892 -0.02879 2.91407 D75 -1.00354 0.00053 0.00000 -0.01601 -0.01606 -1.01960 D76 -2.74140 -0.00032 0.00000 -0.04278 -0.04260 -2.78400 D77 0.78217 -0.00001 0.00000 -0.02940 -0.02929 0.75288 D78 -3.02246 0.00054 0.00000 -0.01689 -0.01701 -3.03947 D79 1.52286 -0.00032 0.00000 -0.04366 -0.04355 1.47931 D80 -1.23675 -0.00001 0.00000 -0.03027 -0.03024 -1.26699 D81 -1.14695 -0.00017 0.00000 -0.01318 -0.01299 -1.15994 D82 1.80922 0.00011 0.00000 -0.01357 -0.01343 1.79580 D83 0.57713 0.00052 0.00000 0.00914 0.00910 0.58623 D84 -2.74988 0.00079 0.00000 0.00875 0.00867 -2.74122 D85 -2.96420 0.00029 0.00000 -0.00180 -0.00165 -2.96585 D86 -0.00802 0.00056 0.00000 -0.00218 -0.00209 -0.01012 Item Value Threshold Converged? Maximum Force 0.002353 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.094907 0.001800 NO RMS Displacement 0.027880 0.001200 NO Predicted change in Energy=-7.443025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120536 1.152212 -1.485274 2 8 0 -1.118470 0.044778 -2.354497 3 6 0 -1.053245 -1.123294 -1.570908 4 6 0 -0.957869 -0.746067 -0.132929 5 6 0 -0.969309 0.674439 -0.085204 6 1 0 -1.327478 -1.423319 0.641758 7 1 0 -1.296507 1.292123 0.753386 8 8 0 -1.097823 -2.181043 -2.178951 9 8 0 -1.256078 2.247171 -2.008175 10 6 0 1.666874 -0.738358 -0.718214 11 6 0 1.058076 -1.368776 0.361909 12 6 0 1.055073 -0.726510 1.705404 13 6 0 1.112648 0.793237 1.663435 14 6 0 1.032857 1.348497 0.280675 15 6 0 1.640220 0.657654 -0.768234 16 1 0 1.992426 -1.317761 -1.595634 17 1 0 0.900779 -2.460195 0.350646 18 1 0 0.151078 -1.058089 2.283263 19 1 0 0.299294 1.227278 2.303435 20 1 0 0.846495 2.431670 0.197107 21 1 0 1.929914 1.183529 -1.690672 22 1 0 1.948994 -1.113009 2.270846 23 1 0 2.089323 1.136995 2.106441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407822 0.000000 3 C 2.278110 1.408068 0.000000 4 C 2.336399 2.363597 1.489692 0.000000 5 C 1.487055 2.359749 2.333711 1.421354 0.000000 6 H 3.346707 3.343133 2.249691 1.093353 2.248855 7 H 2.249920 3.353581 3.360916 2.248210 1.091707 8 O 3.404746 2.232828 1.220876 2.502989 3.543173 9 O 1.220956 2.233699 3.404758 3.544707 2.500708 10 C 3.454315 3.323984 2.876510 2.689218 3.057149 11 C 3.809700 3.756907 2.872928 2.167179 2.912890 12 C 4.294566 4.669259 3.916206 2.726131 3.044184 13 C 3.876899 4.656379 4.338797 3.143791 2.721469 14 C 2.791810 3.643079 3.726919 2.919119 2.144035 15 C 2.894911 3.240713 3.327283 3.020614 2.697490 16 H 3.975359 3.479951 3.051973 3.342242 3.875840 17 H 4.528333 4.203577 3.049243 2.574229 3.676020 18 H 4.550198 4.933243 4.038475 2.676772 3.141107 19 H 4.046710 5.010458 4.729173 3.377931 2.760539 20 H 2.887322 4.008619 4.401438 3.669150 2.542578 21 H 3.057518 3.321155 3.772931 3.806467 3.352938 22 H 5.353660 5.669533 4.875717 3.789806 4.154808 23 H 4.817037 5.602039 5.339245 4.224462 3.791107 6 7 8 9 10 6 H 0.000000 7 H 2.717912 0.000000 8 O 2.929725 4.549831 0.000000 9 O 4.527664 2.922323 4.434331 0.000000 10 C 3.359292 3.882022 3.443638 4.372760 0.000000 11 C 2.402532 3.574591 3.429818 4.903843 1.390945 12 C 2.700637 3.242090 4.673206 5.289127 2.499674 13 C 3.451255 2.623187 5.338208 4.604944 2.885343 14 C 3.658487 2.377513 4.800751 3.359415 2.398900 15 C 3.889185 3.367825 4.188700 3.528818 1.397162 16 H 4.004851 4.811078 3.261159 4.840631 1.100707 17 H 2.474871 4.366939 3.235923 5.689935 2.166584 18 H 2.239210 3.155872 4.767823 5.596541 3.377681 19 H 3.526077 2.225632 5.801756 4.695673 3.855433 20 H 4.448012 2.490074 5.541042 3.052560 3.399987 21 H 4.779800 4.049075 4.552577 3.373824 2.169911 22 H 3.672260 4.315162 5.497680 6.314532 3.025629 23 H 4.513872 3.649475 6.287437 5.417957 3.416737 11 12 13 14 15 11 C 0.000000 12 C 1.489126 0.000000 13 C 2.524133 1.521415 0.000000 14 C 2.718604 2.517141 1.492215 0.000000 15 C 2.392182 2.894338 2.491933 1.395121 0.000000 16 H 2.169697 3.482106 3.981438 3.398564 2.170462 17 H 1.102753 2.205638 3.514700 3.811623 3.394061 18 H 2.147271 1.122975 2.176284 3.252622 3.804333 19 H 3.329379 2.178561 1.122290 2.155079 3.399662 20 H 3.809897 3.506075 2.214818 1.102260 2.170026 21 H 3.389314 3.993360 3.474232 2.172127 1.100617 22 H 2.122072 1.126144 2.168454 3.295315 3.530806 23 H 3.222694 2.168676 1.126196 2.119971 2.948765 16 17 18 19 20 16 H 0.000000 17 H 2.506961 0.000000 18 H 4.301608 2.502590 0.000000 19 H 4.954458 4.215758 2.290257 0.000000 20 H 4.311068 4.894574 4.124811 2.487288 0.000000 21 H 2.503875 4.301491 4.897067 4.314362 2.509056 22 H 3.872141 2.569208 1.798797 2.863479 4.252134 23 H 4.443037 4.175551 2.933676 1.803097 2.620374 21 22 23 21 H 0.000000 22 H 4.579091 0.000000 23 H 3.800742 2.260363 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 -1.467178 -1.141984 -0.237762 2 8 0 -2.135073 -0.000290 0.244331 3 6 0 -1.462161 1.136112 -0.243968 4 6 0 -0.276552 0.703310 -1.035293 5 6 0 -0.265349 -0.717651 -1.003843 6 1 0 0.114565 1.336710 -1.836075 7 1 0 0.184617 -1.378836 -1.746938 8 8 0 -1.953900 2.216064 0.043147 9 8 0 -1.977248 -2.218189 0.031207 10 6 0 0.881017 0.799201 1.390142 11 6 0 1.364445 1.366052 0.215533 12 6 0 2.411418 0.669446 -0.582015 13 6 0 2.393221 -0.844856 -0.436198 14 6 0 1.248010 -1.345120 0.379239 15 6 0 0.806230 -0.593752 1.468569 16 1 0 0.398950 1.423697 2.157718 17 1 0 1.273429 2.451742 0.045075 18 1 0 2.313402 0.949489 -1.665085 19 1 0 2.389601 -1.329237 -1.448570 20 1 0 1.052594 -2.429108 0.337292 21 1 0 0.251591 -1.072337 2.289964 22 1 0 3.412951 1.059366 -0.245723 23 1 0 3.339475 -1.176715 0.076434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601831 0.8581175 0.6503594 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 468.7436783120 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) = -0.509231064548E-01 A.U. after 18 cycles Convg = 0.9617D-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 0.000346624 0.000630146 -0.000079710 2 8 -0.001463756 -0.000212535 -0.000413955 3 6 -0.000111823 -0.001199198 0.001151207 4 6 0.001500375 0.010534925 0.000337590 5 6 0.001155146 -0.010581837 -0.000382997 6 1 0.000480902 0.000924324 -0.000194883 7 1 -0.002217409 -0.000698213 0.000395873 8 8 0.000352793 0.000121283 0.000109530 9 8 0.000819819 0.000070844 0.000005199 10 6 -0.000440704 0.002896830 -0.002932452 11 6 -0.003321313 -0.000926910 0.001189815 12 6 0.000135552 -0.000929679 0.002266568 13 6 0.000696484 0.001065097 -0.001250553 14 6 -0.000513712 -0.002029092 0.000448004 15 6 0.000232912 0.000020814 -0.000631248 16 1 0.000880336 -0.000097607 0.000222367 17 1 -0.000002543 0.000179333 -0.000496227 18 1 -0.000121751 -0.000039745 0.000122348 19 1 0.000169437 -0.000159467 -0.000082475 20 1 0.000330056 -0.000005831 -0.000139361 21 1 0.001032451 0.000169192 0.000225718 22 1 0.000230414 0.000106826 -0.000151644 23 1 -0.000170290 0.000160501 0.000281285 ------------------------------------------------------------------- Cartesian Forces: Max 0.010581837 RMS 0.002040912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008686093 RMS 0.000906266 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 15 16 17 Eigenvalues --- -0.08098 -0.00619 0.00583 0.00783 0.00968 Eigenvalues --- 0.01209 0.01336 0.01453 0.01928 0.02073 Eigenvalues --- 0.02228 0.02237 0.02608 0.02680 0.02994 Eigenvalues --- 0.03434 0.03493 0.03648 0.03920 0.04018 Eigenvalues --- 0.04102 0.04225 0.04282 0.04500 0.04784 Eigenvalues --- 0.05586 0.07541 0.07930 0.08779 0.09754 Eigenvalues --- 0.09872 0.09904 0.11304 0.11802 0.13981 Eigenvalues --- 0.16106 0.16613 0.17023 0.21083 0.23442 Eigenvalues --- 0.28067 0.29541 0.30078 0.31812 0.32189 Eigenvalues --- 0.33032 0.33138 0.35215 0.36431 0.37443 Eigenvalues --- 0.37972 0.40073 0.40310 0.40636 0.41152 Eigenvalues --- 0.42449 0.44957 0.48084 0.58711 0.63763 Eigenvalues --- 0.83283 1.18843 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: R11 R9 D48 D84 D18 1 0.55501 0.54846 0.14964 -0.14670 0.14344 D20 D73 D83 D45 D4 1 -0.13792 0.12903 -0.12894 0.12546 -0.12449 RFO step: Lambda0=3.861610534D-06 Lambda=-6.19493993D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03202937 RMS(Int)= 0.00044857 Iteration 2 RMS(Cart)= 0.00064418 RMS(Int)= 0.00013036 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66040 -0.00029 0.00000 0.00323 0.00328 2.66368 R2 2.81013 0.00050 0.00000 0.00070 0.00072 2.81084 R3 2.30727 -0.00003 0.00000 -0.00046 -0.00046 2.30682 R4 2.66086 -0.00034 0.00000 -0.00011 -0.00010 2.66077 R5 2.81511 -0.00045 0.00000 0.00262 0.00258 2.81768 R6 2.30712 -0.00017 0.00000 -0.00054 -0.00054 2.30659 R7 2.68597 -0.00869 0.00000 -0.02589 -0.02604 2.65993 R8 2.06614 -0.00087 0.00000 -0.00029 -0.00029 2.06585 R9 4.09537 -0.00127 0.00000 -0.03550 -0.03551 4.05986 R10 2.06303 0.00057 0.00000 0.00146 0.00146 2.06449 R11 4.05164 0.00104 0.00000 0.05569 0.05562 4.10726 R12 2.62851 0.00298 0.00000 0.00588 0.00592 2.63443 R13 2.64025 -0.00160 0.00000 0.00068 0.00064 2.64090 R14 2.08004 0.00013 0.00000 0.00025 0.00025 2.08029 R15 2.81404 0.00056 0.00000 0.00351 0.00352 2.81756 R16 2.08390 -0.00017 0.00000 -0.00038 -0.00038 2.08352 R17 2.87506 -0.00062 0.00000 0.00362 0.00379 2.87885 R18 2.12212 0.00017 0.00000 0.00008 0.00008 2.12220 R19 2.12810 0.00007 0.00000 -0.00082 -0.00082 2.12728 R20 2.81988 -0.00078 0.00000 -0.00397 -0.00385 2.81602 R21 2.12082 -0.00023 0.00000 -0.00049 -0.00049 2.12033 R22 2.12820 0.00001 0.00000 0.00069 0.00069 2.12889 R23 2.63640 -0.00016 0.00000 -0.00369 -0.00377 2.63263 R24 2.08297 -0.00005 0.00000 0.00017 0.00017 2.08314 R25 2.07987 0.00016 0.00000 -0.00005 -0.00005 2.07982 A1 1.90543 -0.00033 0.00000 -0.00308 -0.00309 1.90234 A2 2.02772 0.00024 0.00000 0.00059 0.00059 2.02831 A3 2.34990 0.00009 0.00000 0.00247 0.00247 2.35237 A4 1.88496 -0.00173 0.00000 -0.00226 -0.00225 1.88271 A5 1.90719 0.00005 0.00000 -0.00330 -0.00339 1.90380 A6 2.02625 0.00004 0.00000 0.00266 0.00270 2.02895 A7 2.34967 -0.00009 0.00000 0.00063 0.00067 2.35034 A8 1.85977 0.00105 0.00000 0.00459 0.00473 1.86450 A9 2.10070 -0.00054 0.00000 -0.00995 -0.00995 2.09075 A10 1.77951 -0.00101 0.00000 0.01243 0.01252 1.79203 A11 2.20501 -0.00050 0.00000 0.00241 0.00229 2.20730 A12 1.86187 0.00104 0.00000 0.00420 0.00368 1.86556 A13 1.54549 -0.00022 0.00000 -0.01006 -0.00977 1.53572 A14 1.86534 0.00098 0.00000 0.00429 0.00424 1.86957 A15 2.10709 -0.00019 0.00000 0.00637 0.00649 2.11358 A16 1.72604 -0.00117 0.00000 -0.02762 -0.02732 1.69873 A17 2.20640 -0.00090 0.00000 -0.00646 -0.00653 2.19987 A18 1.88853 0.00043 0.00000 -0.00463 -0.00515 1.88338 A19 1.54171 0.00075 0.00000 0.02009 0.02029 1.56200 A20 2.06270 -0.00041 0.00000 0.00136 0.00139 2.06409 A21 2.10585 0.00034 0.00000 -0.00207 -0.00208 2.10377 A22 2.09793 0.00012 0.00000 0.00147 0.00144 2.09938 A23 1.67057 -0.00041 0.00000 -0.00005 0.00004 1.67061 A24 1.65108 0.00021 0.00000 0.00541 0.00507 1.65615 A25 1.72072 0.00032 0.00000 -0.00305 -0.00291 1.71781 A26 2.10134 0.00046 0.00000 0.00513 0.00508 2.10641 A27 2.09795 -0.00005 0.00000 -0.00675 -0.00684 2.09111 A28 2.02172 -0.00044 0.00000 0.00087 0.00104 2.02276 A29 1.98872 -0.00118 0.00000 -0.00655 -0.00690 1.98182 A30 1.91615 0.00025 0.00000 0.00023 0.00025 1.91640 A31 1.87903 0.00046 0.00000 0.00623 0.00640 1.88543 A32 1.91729 0.00016 0.00000 -0.00070 -0.00062 1.91667 A33 1.90354 0.00048 0.00000 0.00216 0.00229 1.90584 A34 1.85385 -0.00011 0.00000 -0.00083 -0.00088 1.85297 A35 1.97712 0.00030 0.00000 -0.00059 -0.00087 1.97625 A36 1.92108 -0.00062 0.00000 0.00084 0.00083 1.92191 A37 1.90379 0.00044 0.00000 -0.00071 -0.00054 1.90324 A38 1.92386 0.00013 0.00000 0.00226 0.00242 1.92628 A39 1.87266 -0.00018 0.00000 -0.00387 -0.00386 1.86880 A40 1.86099 -0.00006 0.00000 0.00208 0.00204 1.86303 A41 1.66200 -0.00021 0.00000 -0.00838 -0.00849 1.65351 A42 1.69367 -0.00008 0.00000 0.00415 0.00411 1.69778 A43 1.70936 0.00068 0.00000 0.00022 0.00036 1.70972 A44 2.08191 0.00117 0.00000 0.00061 0.00051 2.08242 A45 2.03192 -0.00066 0.00000 0.00283 0.00294 2.03486 A46 2.09811 -0.00066 0.00000 -0.00192 -0.00192 2.09619 A47 2.06709 -0.00075 0.00000 -0.00635 -0.00644 2.06065 A48 2.09716 0.00026 0.00000 0.00172 0.00176 2.09892 A49 2.10379 0.00048 0.00000 0.00482 0.00487 2.10866 D1 0.06014 -0.00039 0.00000 -0.00437 -0.00446 0.05568 D2 -3.06655 -0.00022 0.00000 -0.00301 -0.00314 -3.06969 D3 -0.05967 0.00036 0.00000 0.00267 0.00275 -0.05692 D4 -2.75489 0.00080 0.00000 -0.00370 -0.00373 -2.75863 D5 1.89868 0.00066 0.00000 -0.01191 -0.01220 1.88648 D6 3.06312 0.00014 0.00000 0.00091 0.00103 3.06416 D7 0.36790 0.00058 0.00000 -0.00546 -0.00545 0.36245 D8 -1.26171 0.00044 0.00000 -0.01367 -0.01392 -1.27563 D9 -0.03818 0.00013 0.00000 0.00405 0.00413 -0.03405 D10 3.09166 0.00005 0.00000 0.00281 0.00293 3.09459 D11 0.00075 0.00013 0.00000 -0.00232 -0.00237 -0.00162 D12 2.67017 0.00005 0.00000 -0.00649 -0.00649 2.66368 D13 -1.94799 -0.00098 0.00000 -0.01356 -0.01327 -1.96126 D14 -3.12602 0.00022 0.00000 -0.00077 -0.00086 -3.12688 D15 -0.45659 0.00014 0.00000 -0.00493 -0.00499 -0.46158 D16 1.20843 -0.00088 0.00000 -0.01200 -0.01176 1.19667 D17 0.03478 -0.00029 0.00000 -0.00013 -0.00016 0.03462 D18 2.69708 -0.00049 0.00000 0.01123 0.01128 2.70837 D19 -1.80927 0.00043 0.00000 0.03109 0.03090 -1.77837 D20 -2.59795 -0.00023 0.00000 0.00865 0.00857 -2.58938 D21 0.06435 -0.00042 0.00000 0.02001 0.02001 0.08436 D22 1.84118 0.00049 0.00000 0.03988 0.03963 1.88081 D23 1.92574 -0.00056 0.00000 0.01746 0.01747 1.94321 D24 -1.69514 -0.00075 0.00000 0.02882 0.02892 -1.66622 D25 0.08169 0.00016 0.00000 0.04868 0.04853 0.13022 D26 0.87036 0.00094 0.00000 -0.03017 -0.03022 0.84013 D27 2.98593 0.00138 0.00000 -0.02407 -0.02420 2.96173 D28 -1.25485 0.00103 0.00000 -0.02254 -0.02257 -1.27742 D29 -1.07680 -0.00017 0.00000 -0.04172 -0.04193 -1.11872 D30 1.03877 0.00028 0.00000 -0.03562 -0.03591 1.00287 D31 3.08118 -0.00008 0.00000 -0.03409 -0.03427 3.04691 D32 2.97804 0.00024 0.00000 -0.04151 -0.04159 2.93646 D33 -1.18957 0.00068 0.00000 -0.03541 -0.03556 -1.22514 D34 0.85283 0.00032 0.00000 -0.03389 -0.03393 0.81891 D35 -3.10925 -0.00098 0.00000 -0.03143 -0.03140 -3.14066 D36 -1.00766 0.00016 0.00000 -0.03171 -0.03184 -1.03950 D37 1.12075 -0.00039 0.00000 -0.03265 -0.03275 1.08800 D38 -1.16934 -0.00027 0.00000 -0.03951 -0.03925 -1.20859 D39 0.93225 0.00088 0.00000 -0.03979 -0.03968 0.89257 D40 3.06066 0.00033 0.00000 -0.04073 -0.04059 3.02007 D41 1.06465 -0.00085 0.00000 -0.03955 -0.03937 1.02528 D42 -3.11694 0.00030 0.00000 -0.03983 -0.03981 3.12643 D43 -0.98853 -0.00025 0.00000 -0.04077 -0.04072 -1.02925 D44 1.14775 -0.00022 0.00000 0.01020 0.00995 1.15770 D45 -0.57581 -0.00030 0.00000 0.00289 0.00298 -0.57283 D46 2.95264 -0.00011 0.00000 0.00494 0.00491 2.95755 D47 -1.79892 -0.00050 0.00000 0.00564 0.00543 -1.79349 D48 2.76071 -0.00059 0.00000 -0.00168 -0.00155 2.75916 D49 0.00597 -0.00039 0.00000 0.00037 0.00038 0.00635 D50 0.02538 -0.00027 0.00000 0.00806 0.00805 0.03343 D51 -2.93108 -0.00025 0.00000 0.00637 0.00638 -2.92470 D52 2.97297 0.00004 0.00000 0.01220 0.01215 2.98512 D53 0.01651 0.00006 0.00000 0.01050 0.01049 0.02699 D54 -1.24605 0.00064 0.00000 -0.03584 -0.03574 -1.28179 D55 0.91271 0.00019 0.00000 -0.04135 -0.04136 0.87136 D56 2.92362 0.00045 0.00000 -0.03880 -0.03875 2.88487 D57 0.48853 0.00036 0.00000 -0.03169 -0.03167 0.45686 D58 2.64729 -0.00009 0.00000 -0.03720 -0.03728 2.61001 D59 -1.62499 0.00018 0.00000 -0.03465 -0.03467 -1.65966 D60 -3.02377 0.00025 0.00000 -0.03533 -0.03525 -3.05902 D61 -0.86500 -0.00020 0.00000 -0.04085 -0.04087 -0.90587 D62 1.14590 0.00006 0.00000 -0.03830 -0.03826 1.10764 D63 0.09364 -0.00023 0.00000 0.04365 0.04351 0.13716 D64 2.25636 -0.00032 0.00000 0.04682 0.04669 2.30304 D65 -1.99072 -0.00049 0.00000 0.04940 0.04931 -1.94140 D66 -2.06450 0.00017 0.00000 0.04867 0.04866 -2.01585 D67 0.09821 0.00008 0.00000 0.05184 0.05183 0.15004 D68 2.13433 -0.00009 0.00000 0.05442 0.05445 2.18878 D69 2.19346 -0.00007 0.00000 0.04882 0.04876 2.24221 D70 -1.92702 -0.00016 0.00000 0.05200 0.05193 -1.87508 D71 0.10910 -0.00033 0.00000 0.05458 0.05456 0.16365 D72 1.14160 -0.00087 0.00000 -0.03806 -0.03826 1.10333 D73 -0.62281 -0.00089 0.00000 -0.03808 -0.03815 -0.66095 D74 2.91407 -0.00034 0.00000 -0.04167 -0.04176 2.87231 D75 -1.01960 -0.00037 0.00000 -0.04046 -0.04057 -1.06017 D76 -2.78400 -0.00039 0.00000 -0.04048 -0.04045 -2.82446 D77 0.75288 0.00016 0.00000 -0.04406 -0.04407 0.70881 D78 -3.03947 -0.00026 0.00000 -0.04195 -0.04209 -3.08156 D79 1.47931 -0.00028 0.00000 -0.04197 -0.04198 1.43734 D80 -1.26699 0.00027 0.00000 -0.04555 -0.04559 -1.31259 D81 -1.15994 0.00079 0.00000 0.01622 0.01635 -1.14359 D82 1.79580 0.00075 0.00000 0.01758 0.01768 1.81348 D83 0.58623 0.00076 0.00000 0.00902 0.00897 0.59521 D84 -2.74122 0.00072 0.00000 0.01038 0.01030 -2.73092 D85 -2.96585 0.00021 0.00000 0.01386 0.01386 -2.95200 D86 -0.01012 0.00017 0.00000 0.01522 0.01518 0.00507 Item Value Threshold Converged? Maximum Force 0.008686 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.115724 0.001800 NO RMS Displacement 0.032066 0.001200 NO Predicted change in Energy=-5.721957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139395 1.156837 -1.454667 2 8 0 -1.117323 0.069100 -2.350878 3 6 0 -1.031188 -1.114026 -1.592390 4 6 0 -0.948876 -0.760878 -0.146100 5 6 0 -0.985689 0.643984 -0.066929 6 1 0 -1.315671 -1.463939 0.606400 7 1 0 -1.319825 1.230885 0.791798 8 8 0 -1.053083 -2.160566 -2.220181 9 8 0 -1.291067 2.261631 -1.951223 10 6 0 1.665506 -0.745291 -0.712371 11 6 0 1.046844 -1.363189 0.373407 12 6 0 1.031918 -0.710028 1.713631 13 6 0 1.135303 0.808623 1.651815 14 6 0 1.043483 1.348080 0.265748 15 6 0 1.645784 0.650484 -0.778954 16 1 0 1.996597 -1.337808 -1.579061 17 1 0 0.892625 -2.454887 0.368043 18 1 0 0.102861 -1.006024 2.270773 19 1 0 0.351903 1.275685 2.305333 20 1 0 0.847961 2.428610 0.168786 21 1 0 1.936983 1.165622 -1.706929 22 1 0 1.896979 -1.115999 2.308672 23 1 0 2.134109 1.126258 2.064888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409557 0.000000 3 C 2.277607 1.408017 0.000000 4 C 2.329437 2.361839 1.491054 0.000000 5 C 1.487435 2.358865 2.328025 1.407573 0.000000 6 H 3.338793 3.336922 2.244560 1.093202 2.237320 7 H 2.254916 3.356660 3.356527 2.232572 1.092479 8 O 3.405675 2.234417 1.220593 2.504356 3.536459 9 O 1.220714 2.235420 3.404609 3.537107 2.502120 10 C 3.469375 3.330476 2.860516 2.675051 3.061946 11 C 3.804212 3.762552 2.871351 2.148386 2.890299 12 C 4.270585 4.663315 3.917830 2.717485 3.012388 13 C 3.865971 4.652178 4.349152 3.168537 2.734921 14 C 2.785922 3.626514 3.717378 2.930327 2.173469 15 C 2.910361 3.231673 3.307771 3.020713 2.726109 16 H 4.009137 3.503083 3.036073 3.325964 3.886911 17 H 4.527243 4.219352 3.056511 2.554434 3.649694 18 H 4.483311 4.899429 4.027625 2.647172 3.061424 19 H 4.046690 5.029391 4.776600 3.442258 2.795680 20 H 2.864016 3.972194 4.379864 3.674317 2.569576 21 H 3.086716 3.308446 3.744323 3.804704 3.391714 22 H 5.343040 5.674670 4.877751 3.775037 4.129261 23 H 4.806666 5.584656 5.330447 4.237280 3.809249 6 7 8 9 10 6 H 0.000000 7 H 2.701197 0.000000 8 O 2.922979 4.543689 0.000000 9 O 4.519062 2.930432 4.436756 0.000000 10 C 3.338117 3.883297 3.415731 4.395186 0.000000 11 C 2.376112 3.536297 3.431064 4.899904 1.394079 12 C 2.702871 3.185532 4.682539 5.259104 2.507621 13 C 3.502099 2.635448 5.347660 4.580435 2.878392 14 C 3.686340 2.423982 4.783934 3.346590 2.392871 15 C 3.893611 3.405725 4.154879 3.548958 1.397502 16 H 3.970298 4.818487 3.223122 4.889091 1.100841 17 H 2.432151 4.319654 3.251355 5.691489 2.165030 18 H 2.234291 3.035649 4.778896 5.517777 3.377720 19 H 3.629424 2.255542 5.853383 4.667945 3.862181 20 H 4.474902 2.553818 5.511956 3.016249 3.393886 21 H 4.779732 4.105448 4.501938 3.417781 2.171274 22 H 3.652384 4.261056 5.504952 6.302280 3.052492 23 H 4.553821 3.682576 6.270823 5.399079 3.381635 11 12 13 14 15 11 C 0.000000 12 C 1.490987 0.000000 13 C 2.521690 1.523421 0.000000 14 C 2.713408 2.516408 1.490176 0.000000 15 C 2.396153 2.905307 2.488822 1.393129 0.000000 16 H 2.171361 3.488056 3.973356 3.394958 2.171762 17 H 1.102549 2.207836 3.515317 3.807332 3.395023 18 H 2.149109 1.123018 2.177611 3.232136 3.798088 19 H 3.343493 2.180732 1.122029 2.154863 3.402622 20 H 3.802521 3.503061 2.215016 1.102350 2.167132 21 H 3.393381 4.004677 3.471498 2.173267 1.100591 22 H 2.128165 1.125707 2.171586 3.312655 3.566091 23 H 3.200094 2.170289 1.126560 2.115556 2.924425 16 17 18 19 20 16 H 0.000000 17 H 2.501566 0.000000 18 H 4.303202 2.518593 0.000000 19 H 4.962247 4.238235 2.295521 0.000000 20 H 4.308160 4.887764 4.095148 2.477931 0.000000 21 H 2.507402 4.301659 4.888984 4.315419 2.509864 22 H 3.895330 2.562691 1.797885 2.847354 4.271277 23 H 4.401011 4.152729 2.952115 1.804551 2.635432 21 22 23 21 H 0.000000 22 H 4.618706 0.000000 23 H 3.777170 2.267902 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 1.454327 1.152767 -0.245790 2 8 0 2.133262 0.019830 0.246502 3 6 0 1.469690 -1.124764 -0.235253 4 6 0 0.285068 -0.700796 -1.035356 5 6 0 0.261715 0.706429 -1.014503 6 1 0 -0.088733 -1.345091 -1.835510 7 1 0 -0.200926 1.352826 -1.763934 8 8 0 1.965050 -2.200453 0.060310 9 8 0 1.951359 2.236079 0.017909 10 6 0 -0.882652 -0.840469 1.367312 11 6 0 -1.362248 -1.370281 0.170340 12 6 0 -2.399948 -0.647934 -0.619874 13 6 0 -2.397583 0.858680 -0.394226 14 6 0 -1.244172 1.328670 0.423929 15 6 0 -0.801983 0.549245 1.490594 16 1 0 -0.411933 -1.492739 2.118856 17 1 0 -1.275457 -2.452092 -0.023993 18 1 0 -2.268355 -0.869403 -1.712945 19 1 0 -2.422898 1.396388 -1.378694 20 1 0 -1.034747 2.410791 0.405729 21 1 0 -0.245641 1.000543 2.326127 22 1 0 -3.406656 -1.063307 -0.334880 23 1 0 -3.335310 1.149141 0.158438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589383 0.8598273 0.6523723 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 468.8991117742 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) = -0.509000194078E-01 A.U. after 19 cycles Convg = 0.6729D-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 0.000283032 0.000551230 0.000124314 2 8 -0.001338659 -0.000090802 -0.000017659 3 6 0.000109800 -0.000764115 -0.000434920 4 6 -0.000887425 -0.000986351 0.000331146 5 6 -0.000347949 0.000924319 -0.000522602 6 1 -0.000069861 0.000232331 0.000691203 7 1 -0.000072621 0.000217231 -0.000372568 8 8 0.000263694 0.000138930 0.000059566 9 8 0.000844057 0.000008810 -0.000068783 10 6 -0.001131921 -0.000276529 0.000269749 11 6 0.001261615 0.000012462 -0.000766073 12 6 0.000056521 0.000356170 0.000488256 13 6 0.000341412 -0.000569273 -0.000385111 14 6 0.000339032 0.000268658 -0.000036491 15 6 -0.000989011 0.000236350 0.000207169 16 1 0.000556308 0.000000438 0.000269464 17 1 0.000134178 -0.000100895 -0.000105646 18 1 -0.000056804 -0.000088455 0.000057136 19 1 0.000098432 -0.000326584 -0.000134969 20 1 -0.000137248 -0.000188853 0.000100309 21 1 0.000741623 0.000091194 0.000301097 22 1 0.000336048 0.000250238 -0.000585220 23 1 -0.000334253 0.000103495 0.000530634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338659 RMS 0.000476689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001121340 RMS 0.000260734 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 --- -0.08108 -0.00102 0.00588 0.00784 0.00972 Eigenvalues --- 0.01217 0.01330 0.01463 0.01929 0.02071 Eigenvalues --- 0.02229 0.02237 0.02608 0.02690 0.02994 Eigenvalues --- 0.03452 0.03519 0.03668 0.03924 0.04017 Eigenvalues --- 0.04103 0.04227 0.04285 0.04497 0.04778 Eigenvalues --- 0.05607 0.07540 0.07930 0.08779 0.09756 Eigenvalues --- 0.09880 0.09907 0.11304 0.11795 0.13980 Eigenvalues --- 0.16081 0.16628 0.17019 0.21118 0.23501 Eigenvalues --- 0.28063 0.29542 0.30135 0.31800 0.32189 Eigenvalues --- 0.33036 0.33160 0.35205 0.36461 0.37437 Eigenvalues --- 0.37971 0.40275 0.40333 0.40645 0.41151 Eigenvalues --- 0.42475 0.44951 0.48082 0.58851 0.63794 Eigenvalues --- 0.83237 1.18843 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: R11 R9 D48 D18 D84 1 0.55671 0.54736 0.15028 0.14525 -0.14508 D20 D83 D4 D45 D73 1 -0.13653 -0.12748 -0.12714 0.12626 0.12392 RFO step: Lambda0=3.461002037D-06 Lambda=-1.55843054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.02999623 RMS(Int)= 0.00038674 Iteration 2 RMS(Cart)= 0.00052094 RMS(Int)= 0.00010460 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 0.00043 0.00000 0.00005 0.00010 2.66378 R2 2.81084 -0.00001 0.00000 0.00152 0.00151 2.81236 R3 2.30682 -0.00007 0.00000 -0.00021 -0.00021 2.30661 R4 2.66077 0.00037 0.00000 0.00013 0.00017 2.66094 R5 2.81768 0.00037 0.00000 -0.00041 -0.00043 2.81726 R6 2.30659 -0.00015 0.00000 -0.00008 -0.00008 2.30651 R7 2.65993 0.00112 0.00000 -0.00538 -0.00551 2.65441 R8 2.06585 0.00035 0.00000 -0.00022 -0.00022 2.06564 R9 4.05986 0.00109 0.00000 -0.00387 -0.00390 4.05596 R10 2.06449 -0.00015 0.00000 0.00080 0.00080 2.06528 R11 4.10726 0.00011 0.00000 0.01099 0.01097 4.11823 R12 2.63443 -0.00078 0.00000 0.00065 0.00072 2.63514 R13 2.64090 0.00020 0.00000 0.00024 0.00036 2.64125 R14 2.08029 -0.00005 0.00000 -0.00022 -0.00022 2.08006 R15 2.81756 -0.00005 0.00000 0.00067 0.00066 2.81821 R16 2.08352 0.00008 0.00000 -0.00024 -0.00024 2.08327 R17 2.87885 -0.00059 0.00000 0.00066 0.00062 2.87947 R18 2.12220 0.00010 0.00000 -0.00038 -0.00038 2.12181 R19 2.12728 -0.00014 0.00000 0.00011 0.00011 2.12739 R20 2.81602 0.00009 0.00000 -0.00039 -0.00041 2.81562 R21 2.12033 -0.00028 0.00000 0.00053 0.00053 2.12086 R22 2.12889 -0.00007 0.00000 -0.00031 -0.00031 2.12858 R23 2.63263 -0.00047 0.00000 -0.00236 -0.00231 2.63033 R24 2.08314 -0.00017 0.00000 0.00003 0.00003 2.08317 R25 2.07982 -0.00001 0.00000 -0.00001 -0.00001 2.07981 A1 1.90234 -0.00015 0.00000 0.00002 -0.00004 1.90230 A2 2.02831 0.00003 0.00000 -0.00008 -0.00005 2.02827 A3 2.35237 0.00011 0.00000 0.00008 0.00011 2.35248 A4 1.88271 0.00039 0.00000 -0.00035 -0.00035 1.88236 A5 1.90380 -0.00023 0.00000 -0.00089 -0.00096 1.90284 A6 2.02895 0.00011 0.00000 0.00047 0.00051 2.02945 A7 2.35034 0.00011 0.00000 0.00043 0.00046 2.35080 A8 1.86450 -0.00006 0.00000 0.00218 0.00223 1.86674 A9 2.09075 0.00011 0.00000 0.00126 0.00121 2.09195 A10 1.79203 0.00004 0.00000 -0.01715 -0.01697 1.77506 A11 2.20730 -0.00006 0.00000 -0.00093 -0.00092 2.20638 A12 1.86556 -0.00029 0.00000 0.00979 0.00943 1.87498 A13 1.53572 0.00026 0.00000 0.00096 0.00110 1.53682 A14 1.86957 0.00008 0.00000 -0.00021 -0.00022 1.86935 A15 2.11358 -0.00008 0.00000 -0.00349 -0.00355 2.11003 A16 1.69873 0.00006 0.00000 0.01739 0.01761 1.71634 A17 2.19987 0.00012 0.00000 -0.00146 -0.00143 2.19844 A18 1.88338 -0.00004 0.00000 -0.00442 -0.00482 1.87856 A19 1.56200 -0.00027 0.00000 -0.00090 -0.00077 1.56123 A20 2.06409 0.00002 0.00000 0.00011 -0.00002 2.06407 A21 2.10377 0.00007 0.00000 0.00066 0.00072 2.10449 A22 2.09938 -0.00002 0.00000 0.00015 0.00020 2.09958 A23 1.67061 0.00023 0.00000 0.00645 0.00639 1.67699 A24 1.65615 -0.00012 0.00000 0.00302 0.00295 1.65910 A25 1.71781 0.00007 0.00000 -0.00341 -0.00330 1.71451 A26 2.10641 -0.00021 0.00000 -0.00421 -0.00433 2.10208 A27 2.09111 0.00013 0.00000 -0.00184 -0.00179 2.08932 A28 2.02276 0.00001 0.00000 0.00368 0.00374 2.02650 A29 1.98182 0.00027 0.00000 -0.00002 -0.00045 1.98137 A30 1.91640 -0.00015 0.00000 0.00180 0.00193 1.91833 A31 1.88543 -0.00018 0.00000 -0.00279 -0.00267 1.88276 A32 1.91667 0.00000 0.00000 -0.00021 -0.00012 1.91655 A33 1.90584 -0.00017 0.00000 0.00002 0.00017 1.90601 A34 1.85297 0.00022 0.00000 0.00125 0.00119 1.85415 A35 1.97625 -0.00002 0.00000 0.00391 0.00345 1.97970 A36 1.92191 -0.00006 0.00000 -0.00169 -0.00157 1.92034 A37 1.90324 -0.00013 0.00000 0.00034 0.00048 1.90373 A38 1.92628 0.00014 0.00000 -0.00331 -0.00316 1.92312 A39 1.86880 0.00018 0.00000 0.00137 0.00150 1.87030 A40 1.86303 -0.00013 0.00000 -0.00075 -0.00081 1.86222 A41 1.65351 0.00013 0.00000 -0.00366 -0.00375 1.64977 A42 1.69778 0.00018 0.00000 -0.00650 -0.00653 1.69125 A43 1.70972 -0.00023 0.00000 0.00358 0.00368 1.71340 A44 2.08242 -0.00028 0.00000 0.00741 0.00728 2.08970 A45 2.03486 0.00016 0.00000 -0.00172 -0.00165 2.03321 A46 2.09619 0.00009 0.00000 -0.00299 -0.00294 2.09325 A47 2.06065 0.00017 0.00000 0.00074 0.00061 2.06125 A48 2.09892 -0.00008 0.00000 -0.00023 -0.00017 2.09875 A49 2.10866 -0.00005 0.00000 0.00006 0.00012 2.10878 D1 0.05568 -0.00052 0.00000 -0.00954 -0.00962 0.04606 D2 -3.06969 -0.00049 0.00000 -0.01066 -0.01077 -3.08046 D3 -0.05692 0.00047 0.00000 0.01322 0.01327 -0.04365 D4 -2.75863 0.00018 0.00000 0.02403 0.02401 -2.73462 D5 1.88648 0.00047 0.00000 0.01502 0.01478 1.90125 D6 3.06416 0.00043 0.00000 0.01464 0.01473 3.07889 D7 0.36245 0.00014 0.00000 0.02545 0.02547 0.38793 D8 -1.27563 0.00043 0.00000 0.01644 0.01624 -1.25939 D9 -0.03405 0.00040 0.00000 0.00249 0.00258 -0.03148 D10 3.09459 0.00041 0.00000 0.00297 0.00310 3.09769 D11 -0.00162 -0.00011 0.00000 0.00579 0.00574 0.00412 D12 2.66368 -0.00014 0.00000 0.01004 0.01006 2.67374 D13 -1.96126 0.00022 0.00000 0.00134 0.00161 -1.95964 D14 -3.12688 -0.00013 0.00000 0.00518 0.00508 -3.12180 D15 -0.46158 -0.00016 0.00000 0.00943 0.00940 -0.45218 D16 1.19667 0.00019 0.00000 0.00072 0.00095 1.19762 D17 0.03462 -0.00021 0.00000 -0.01124 -0.01124 0.02338 D18 2.70837 0.00003 0.00000 -0.02337 -0.02334 2.68503 D19 -1.77837 -0.00030 0.00000 -0.02893 -0.02901 -1.80738 D20 -2.58938 -0.00023 0.00000 -0.01674 -0.01677 -2.60616 D21 0.08436 0.00001 0.00000 -0.02887 -0.02887 0.05549 D22 1.88081 -0.00032 0.00000 -0.03443 -0.03454 1.84627 D23 1.94321 -0.00031 0.00000 -0.02548 -0.02544 1.91777 D24 -1.66622 -0.00007 0.00000 -0.03762 -0.03754 -1.70376 D25 0.13022 -0.00040 0.00000 -0.04318 -0.04321 0.08701 D26 0.84013 0.00024 0.00000 0.03623 0.03622 0.87635 D27 2.96173 0.00004 0.00000 0.03350 0.03338 2.99511 D28 -1.27742 0.00003 0.00000 0.03733 0.03727 -1.24015 D29 -1.11872 0.00039 0.00000 0.03742 0.03752 -1.08120 D30 1.00287 0.00019 0.00000 0.03470 0.03468 1.03755 D31 3.04691 0.00019 0.00000 0.03852 0.03857 3.08548 D32 2.93646 0.00042 0.00000 0.03621 0.03626 2.97272 D33 -1.22514 0.00022 0.00000 0.03349 0.03342 -1.19171 D34 0.81891 0.00021 0.00000 0.03731 0.03731 0.85622 D35 -3.14066 0.00024 0.00000 0.02737 0.02747 -3.11319 D36 -1.03950 0.00001 0.00000 0.03311 0.03309 -1.00641 D37 1.08800 0.00009 0.00000 0.02927 0.02931 1.11732 D38 -1.20859 0.00034 0.00000 0.03285 0.03290 -1.17570 D39 0.89257 0.00011 0.00000 0.03859 0.03852 0.93108 D40 3.02007 0.00019 0.00000 0.03475 0.03474 3.05481 D41 1.02528 0.00035 0.00000 0.02985 0.02990 1.05517 D42 3.12643 0.00012 0.00000 0.03559 0.03552 -3.12123 D43 -1.02925 0.00020 0.00000 0.03175 0.03174 -0.99751 D44 1.15770 0.00003 0.00000 0.00023 0.00009 1.15780 D45 -0.57283 0.00008 0.00000 -0.00648 -0.00644 -0.57927 D46 2.95755 0.00029 0.00000 -0.00027 -0.00031 2.95723 D47 -1.79349 -0.00039 0.00000 -0.00521 -0.00531 -1.79880 D48 2.75916 -0.00034 0.00000 -0.01192 -0.01184 2.74732 D49 0.00635 -0.00013 0.00000 -0.00571 -0.00572 0.00064 D50 0.03343 -0.00015 0.00000 -0.00951 -0.00951 0.02392 D51 -2.92470 -0.00046 0.00000 -0.01299 -0.01295 -2.93765 D52 2.98512 0.00028 0.00000 -0.00403 -0.00407 2.98106 D53 0.02699 -0.00003 0.00000 -0.00751 -0.00751 0.01949 D54 -1.28179 -0.00007 0.00000 0.03149 0.03164 -1.25015 D55 0.87136 0.00002 0.00000 0.03256 0.03263 0.90399 D56 2.88487 0.00010 0.00000 0.03345 0.03359 2.91846 D57 0.45686 0.00008 0.00000 0.04015 0.04014 0.49701 D58 2.61001 0.00017 0.00000 0.04122 0.04113 2.65115 D59 -1.65966 0.00025 0.00000 0.04212 0.04209 -1.61757 D60 -3.05902 -0.00009 0.00000 0.03308 0.03313 -3.02589 D61 -0.90587 -0.00001 0.00000 0.03415 0.03412 -0.87175 D62 1.10764 0.00008 0.00000 0.03505 0.03508 1.14272 D63 0.13716 -0.00007 0.00000 -0.05451 -0.05451 0.08265 D64 2.30304 0.00006 0.00000 -0.05727 -0.05733 2.24571 D65 -1.94140 -0.00020 0.00000 -0.05894 -0.05893 -2.00033 D66 -2.01585 -0.00008 0.00000 -0.05668 -0.05662 -2.07247 D67 0.15004 0.00005 0.00000 -0.05944 -0.05944 0.09060 D68 2.18878 -0.00021 0.00000 -0.06111 -0.06104 2.12774 D69 2.24221 -0.00025 0.00000 -0.05807 -0.05808 2.18413 D70 -1.87508 -0.00012 0.00000 -0.06084 -0.06090 -1.93599 D71 0.16365 -0.00038 0.00000 -0.06251 -0.06250 0.10115 D72 1.10333 0.00031 0.00000 0.03332 0.03319 1.13652 D73 -0.66095 0.00008 0.00000 0.04160 0.04162 -0.61933 D74 2.87231 0.00014 0.00000 0.03513 0.03508 2.90739 D75 -1.06017 0.00029 0.00000 0.03520 0.03514 -1.02503 D76 -2.82446 0.00006 0.00000 0.04348 0.04358 -2.78088 D77 0.70881 0.00013 0.00000 0.03701 0.03703 0.74584 D78 -3.08156 0.00027 0.00000 0.03704 0.03691 -3.04465 D79 1.43734 0.00003 0.00000 0.04531 0.04535 1.48268 D80 -1.31259 0.00010 0.00000 0.03884 0.03881 -1.27378 D81 -1.14359 -0.00009 0.00000 -0.00121 -0.00105 -1.14463 D82 1.81348 0.00021 0.00000 0.00226 0.00238 1.81586 D83 0.59521 0.00011 0.00000 -0.00767 -0.00771 0.58750 D84 -2.73092 0.00041 0.00000 -0.00420 -0.00428 -2.73520 D85 -2.95200 0.00005 0.00000 -0.00057 -0.00054 -2.95254 D86 0.00507 0.00035 0.00000 0.00290 0.00289 0.00796 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.100679 0.001800 NO RMS Displacement 0.029991 0.001200 NO Predicted change in Energy=-3.861946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127646 1.146388 -1.482430 2 8 0 -1.125726 0.038000 -2.353332 3 6 0 -1.048289 -1.128062 -1.567793 4 6 0 -0.954345 -0.740881 -0.131188 5 6 0 -0.983020 0.662636 -0.082462 6 1 0 -1.315591 -1.424520 0.641456 7 1 0 -1.327771 1.268686 0.759134 8 8 0 -1.084325 -2.188920 -2.170311 9 8 0 -1.257844 2.241999 -2.004500 10 6 0 1.660029 -0.731957 -0.723360 11 6 0 1.041773 -1.360429 0.357053 12 6 0 1.050211 -0.725469 1.706435 13 6 0 1.119324 0.796069 1.662201 14 6 0 1.051949 1.352268 0.281592 15 6 0 1.652034 0.664947 -0.769549 16 1 0 1.986064 -1.314633 -1.598449 17 1 0 0.878657 -2.450489 0.334795 18 1 0 0.144927 -1.048560 2.286769 19 1 0 0.305471 1.236416 2.297276 20 1 0 0.867779 2.435796 0.196370 21 1 0 1.954352 1.191070 -1.687749 22 1 0 1.941967 -1.120512 2.268627 23 1 0 2.096757 1.133319 2.109028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409609 0.000000 3 C 2.277435 1.408109 0.000000 4 C 2.327589 2.360922 1.490829 0.000000 5 C 1.488235 2.359531 2.327460 1.404655 0.000000 6 H 3.340027 3.338228 2.245020 1.093087 2.234028 7 H 2.253800 3.353037 3.352178 2.229457 1.092901 8 O 3.405780 2.234812 1.220552 2.504344 3.535640 9 O 1.220603 2.235341 3.404694 3.535390 2.502827 10 C 3.446085 3.318144 2.864429 2.680615 3.056362 11 C 3.791333 3.741636 2.850856 2.146323 2.895816 12 C 4.291360 4.668972 3.909776 2.719436 3.043192 13 C 3.880761 4.662556 4.339780 3.143017 2.735234 14 C 2.811547 3.662294 3.739420 2.928630 2.179272 15 C 2.909743 3.258432 3.338236 3.029367 2.723160 16 H 3.970551 3.476019 3.040238 3.335873 3.875986 17 H 4.501675 4.175662 3.013598 2.549470 3.651232 18 H 4.543578 4.932110 4.035806 2.673869 3.132684 19 H 4.043280 5.011256 4.728867 3.375540 2.766331 20 H 2.909066 4.027961 4.414145 3.676779 2.578235 21 H 3.089153 3.355512 3.795869 3.823066 3.388856 22 H 5.350868 5.667045 4.864134 3.780456 4.154851 23 H 4.826543 5.612199 5.340802 4.223791 3.809094 6 7 8 9 10 6 H 0.000000 7 H 2.695803 0.000000 8 O 2.922982 4.538277 0.000000 9 O 4.521922 2.930853 4.437415 0.000000 10 C 3.346144 3.889384 3.427520 4.358867 0.000000 11 C 2.375322 3.562114 3.405034 4.882894 1.394457 12 C 2.686981 3.244816 4.661233 5.282426 2.505159 13 C 3.449891 2.650881 5.334265 4.602862 2.884117 14 C 3.666783 2.428600 4.807860 3.369418 2.392422 15 C 3.894047 3.403029 4.194563 3.532645 1.397690 16 H 3.991262 4.818012 3.243254 4.830885 1.100723 17 H 2.441593 4.345187 3.193317 5.661835 2.164160 18 H 2.231931 3.141996 4.762042 5.586639 3.384767 19 H 3.528479 2.243748 5.798603 4.686196 3.851436 20 H 4.457268 2.549370 5.549765 3.065886 3.392377 21 H 4.791559 4.094581 4.570642 3.394553 2.171337 22 H 3.654010 4.321808 5.477601 6.309111 3.030255 23 H 4.510036 3.683467 6.282460 5.422511 3.419416 11 12 13 14 15 11 C 0.000000 12 C 1.491334 0.000000 13 C 2.521887 1.523749 0.000000 14 C 2.713766 2.519360 1.489960 0.000000 15 C 2.396623 2.902748 2.492867 1.391908 0.000000 16 H 2.172043 3.484995 3.979716 3.394037 2.171955 17 H 1.102421 2.210547 3.515689 3.807075 3.394647 18 H 2.150674 1.122814 2.177656 3.256900 3.814257 19 H 3.324186 2.180074 1.122310 2.152588 3.397826 20 H 3.803606 3.508158 2.213739 1.102367 2.164246 21 H 3.394726 4.001385 3.474977 2.172238 1.100588 22 H 2.126505 1.125765 2.172044 3.294705 3.535879 23 H 3.225087 2.170814 1.126395 2.116385 2.950145 16 17 18 19 20 16 H 0.000000 17 H 2.500790 0.000000 18 H 4.307609 2.512761 0.000000 19 H 4.950648 4.215820 2.290633 0.000000 20 H 4.305537 4.888257 4.127107 2.483648 0.000000 21 H 2.507495 4.302180 4.907826 4.312921 2.505971 22 H 3.872196 2.576659 1.798571 2.869503 4.253875 23 H 4.444109 4.180352 2.932886 1.804098 2.620132 21 22 23 21 H 0.000000 22 H 4.582191 0.000000 23 H 3.799885 2.264770 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 1.462305 1.147224 -0.245479 2 8 0 2.139016 0.010709 0.241752 3 6 0 1.466128 -1.130188 -0.236104 4 6 0 0.280815 -0.698196 -1.030450 5 6 0 0.269026 0.706354 -1.017853 6 1 0 -0.107921 -1.343311 -1.822630 7 1 0 -0.176022 1.351290 -1.779708 8 8 0 1.955532 -2.208962 0.057964 9 8 0 1.960155 2.228329 0.025133 10 6 0 -0.868395 -0.794545 1.389412 11 6 0 -1.340048 -1.365816 0.208013 12 6 0 -2.402396 -0.686459 -0.588208 13 6 0 -2.400748 0.829664 -0.435956 14 6 0 -1.269956 1.341031 0.388540 15 6 0 -0.818361 0.599532 1.476497 16 1 0 -0.385301 -1.416648 2.158306 17 1 0 -1.228632 -2.450101 0.042953 18 1 0 -2.301580 -0.960126 -1.672484 19 1 0 -2.394662 1.317450 -1.446702 20 1 0 -1.082371 2.426516 0.346723 21 1 0 -0.279752 1.084334 2.304845 22 1 0 -3.397823 -1.091278 -0.252657 23 1 0 -3.353779 1.149656 0.072084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587871 0.8584695 0.6514847 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 468.7632531130 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) = -0.511764955186E-01 A.U. after 14 cycles Convg = 0.7385D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511552 0.000648062 0.000208879 2 8 -0.001122233 -0.000023723 0.000052739 3 6 0.000170322 -0.000597359 -0.000657630 4 6 -0.001273653 -0.003548617 0.000132473 5 6 -0.000969581 0.003285575 -0.000281275 6 1 -0.000236975 0.000061286 0.000729294 7 1 0.000632668 0.000385783 -0.000425376 8 8 0.000239287 0.000091311 0.000032550 9 8 0.000650790 0.000006352 -0.000061342 10 6 -0.001113121 -0.000768330 0.000910439 11 6 0.002225899 0.000444120 -0.000943640 12 6 -0.000090944 0.000428583 -0.000185674 13 6 0.000168076 -0.000570400 -0.000354906 14 6 0.000050921 0.000646564 0.000039484 15 6 -0.000691191 -0.000132192 0.000122771 16 1 0.000386109 -0.000023262 0.000174837 17 1 0.000104217 -0.000163457 0.000165879 18 1 -0.000034995 -0.000118999 -0.000017254 19 1 0.000215544 -0.000214751 -0.000014640 20 1 -0.000381868 -0.000159935 0.000228322 21 1 0.000582152 0.000082200 0.000223416 22 1 0.000239864 0.000218850 -0.000491338 23 1 -0.000262842 0.000022340 0.000411991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548617 RMS 0.000785437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003174711 RMS 0.000402409 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 13 15 16 17 18 19 Eigenvalues --- -0.08154 0.00135 0.00353 0.00687 0.00961 Eigenvalues --- 0.01202 0.01331 0.01403 0.01906 0.02073 Eigenvalues --- 0.02231 0.02244 0.02611 0.02705 0.02996 Eigenvalues --- 0.03457 0.03576 0.03754 0.03951 0.04017 Eigenvalues --- 0.04103 0.04214 0.04432 0.04505 0.04795 Eigenvalues --- 0.06034 0.07542 0.07946 0.08778 0.09762 Eigenvalues --- 0.09894 0.09913 0.11305 0.11806 0.13989 Eigenvalues --- 0.16109 0.16653 0.17061 0.21258 0.23636 Eigenvalues --- 0.28102 0.29545 0.30362 0.31820 0.32210 Eigenvalues --- 0.33056 0.33235 0.35229 0.36551 0.37445 Eigenvalues --- 0.37976 0.40305 0.40595 0.40901 0.41160 Eigenvalues --- 0.42585 0.44962 0.48155 0.59352 0.63874 Eigenvalues --- 0.83320 1.18844 1.195981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D18 D84 1 0.56328 0.54363 0.14561 0.14287 -0.14217 D20 D83 D45 D73 D4 1 -0.13920 -0.12738 0.12590 0.12510 -0.12193 RFO step: Lambda0=4.819282473D-06 Lambda=-6.24950745D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.03201101 RMS(Int)= 0.00055194 Iteration 2 RMS(Cart)= 0.00069855 RMS(Int)= 0.00011990 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66378 0.00063 0.00000 0.00002 0.00012 2.66389 R2 2.81236 -0.00018 0.00000 -0.00115 -0.00127 2.81109 R3 2.30661 -0.00004 0.00000 -0.00016 -0.00016 2.30644 R4 2.66094 0.00059 0.00000 0.00020 0.00038 2.66132 R5 2.81726 0.00045 0.00000 -0.00011 -0.00009 2.81717 R6 2.30651 -0.00010 0.00000 -0.00008 -0.00008 2.30643 R7 2.65441 0.00317 0.00000 0.00834 0.00812 2.66253 R8 2.06564 0.00056 0.00000 0.00063 0.00063 2.06626 R9 4.05596 0.00149 0.00000 0.00912 0.00911 4.06507 R10 2.06528 -0.00031 0.00000 -0.00172 -0.00172 2.06356 R11 4.11823 -0.00029 0.00000 -0.00456 -0.00458 4.11364 R12 2.63514 -0.00140 0.00000 -0.00410 -0.00415 2.63100 R13 2.64125 0.00039 0.00000 0.00093 0.00081 2.64207 R14 2.08006 -0.00001 0.00000 -0.00014 -0.00014 2.07993 R15 2.81821 -0.00038 0.00000 -0.00061 -0.00055 2.81766 R16 2.08327 0.00014 0.00000 0.00093 0.00093 2.08420 R17 2.87947 -0.00036 0.00000 -0.00204 -0.00188 2.87759 R18 2.12181 0.00005 0.00000 -0.00057 -0.00057 2.12124 R19 2.12739 -0.00013 0.00000 0.00011 0.00011 2.12750 R20 2.81562 0.00004 0.00000 0.00042 0.00049 2.81610 R21 2.12086 -0.00025 0.00000 0.00011 0.00011 2.12097 R22 2.12858 -0.00006 0.00000 -0.00055 -0.00055 2.12803 R23 2.63033 -0.00003 0.00000 0.00290 0.00284 2.63316 R24 2.08317 -0.00011 0.00000 -0.00097 -0.00097 2.08220 R25 2.07981 0.00001 0.00000 -0.00031 -0.00031 2.07950 A1 1.90230 -0.00015 0.00000 -0.00044 -0.00092 1.90138 A2 2.02827 0.00004 0.00000 -0.00071 -0.00050 2.02777 A3 2.35248 0.00011 0.00000 0.00132 0.00154 2.35402 A4 1.88236 0.00084 0.00000 0.00262 0.00235 1.88472 A5 1.90284 -0.00031 0.00000 0.00115 0.00091 1.90375 A6 2.02945 0.00016 0.00000 -0.00048 -0.00036 2.02909 A7 2.35080 0.00016 0.00000 -0.00063 -0.00051 2.35029 A8 1.86674 -0.00026 0.00000 -0.00275 -0.00282 1.86391 A9 2.09195 0.00027 0.00000 0.00760 0.00767 2.09962 A10 1.77506 0.00026 0.00000 0.00314 0.00337 1.77842 A11 2.20638 -0.00001 0.00000 -0.00477 -0.00477 2.20161 A12 1.87498 -0.00061 0.00000 -0.00778 -0.00808 1.86691 A13 1.53682 0.00038 0.00000 0.00516 0.00521 1.54203 A14 1.86935 -0.00009 0.00000 0.00184 0.00163 1.87099 A15 2.11003 -0.00004 0.00000 -0.00561 -0.00548 2.10455 A16 1.71634 0.00018 0.00000 0.00308 0.00332 1.71965 A17 2.19844 0.00034 0.00000 0.00345 0.00351 2.20195 A18 1.87856 -0.00011 0.00000 0.00916 0.00888 1.88744 A19 1.56123 -0.00046 0.00000 -0.01104 -0.01098 1.55025 A20 2.06407 0.00014 0.00000 0.00021 0.00016 2.06422 A21 2.10449 -0.00002 0.00000 0.00154 0.00147 2.10596 A22 2.09958 -0.00005 0.00000 0.00164 0.00156 2.10114 A23 1.67699 0.00035 0.00000 0.00848 0.00855 1.68554 A24 1.65910 -0.00019 0.00000 0.00020 -0.00003 1.65907 A25 1.71451 0.00001 0.00000 0.00239 0.00250 1.71701 A26 2.10208 -0.00027 0.00000 -0.00404 -0.00409 2.09800 A27 2.08932 0.00015 0.00000 0.00336 0.00322 2.09254 A28 2.02650 0.00004 0.00000 -0.00367 -0.00355 2.02296 A29 1.98137 0.00054 0.00000 0.00345 0.00317 1.98454 A30 1.91833 -0.00021 0.00000 0.00169 0.00175 1.92009 A31 1.88276 -0.00030 0.00000 -0.00588 -0.00578 1.87698 A32 1.91655 -0.00001 0.00000 -0.00027 -0.00022 1.91633 A33 1.90601 -0.00027 0.00000 -0.00123 -0.00112 1.90488 A34 1.85415 0.00023 0.00000 0.00206 0.00202 1.85617 A35 1.97970 -0.00010 0.00000 0.00094 0.00066 1.98036 A36 1.92034 0.00010 0.00000 -0.00025 -0.00021 1.92013 A37 1.90373 -0.00021 0.00000 -0.00042 -0.00030 1.90342 A38 1.92312 0.00013 0.00000 -0.00222 -0.00211 1.92101 A39 1.87030 0.00024 0.00000 0.00378 0.00384 1.87414 A40 1.86222 -0.00015 0.00000 -0.00189 -0.00193 1.86029 A41 1.64977 0.00020 0.00000 -0.00271 -0.00289 1.64687 A42 1.69125 0.00027 0.00000 -0.00401 -0.00398 1.68727 A43 1.71340 -0.00045 0.00000 -0.00346 -0.00333 1.71007 A44 2.08970 -0.00056 0.00000 0.00051 0.00045 2.09015 A45 2.03321 0.00023 0.00000 0.00049 0.00060 2.03380 A46 2.09325 0.00031 0.00000 0.00293 0.00284 2.09609 A47 2.06125 0.00026 0.00000 0.00197 0.00192 2.06317 A48 2.09875 -0.00009 0.00000 0.00132 0.00127 2.10003 A49 2.10878 -0.00011 0.00000 -0.00065 -0.00069 2.10809 D1 0.04606 -0.00051 0.00000 -0.04540 -0.04546 0.00060 D2 -3.08046 -0.00048 0.00000 -0.05482 -0.05490 -3.13536 D3 -0.04365 0.00046 0.00000 0.04804 0.04805 0.00440 D4 -2.73462 -0.00005 0.00000 0.04743 0.04745 -2.68716 D5 1.90125 0.00039 0.00000 0.05967 0.05944 1.96069 D6 3.07889 0.00042 0.00000 0.05992 0.05997 3.13886 D7 0.38793 -0.00009 0.00000 0.05930 0.05937 0.44730 D8 -1.25939 0.00035 0.00000 0.07154 0.07136 -1.18804 D9 -0.03148 0.00041 0.00000 0.02626 0.02632 -0.00516 D10 3.09769 0.00048 0.00000 0.02886 0.02893 3.12662 D11 0.00412 -0.00014 0.00000 0.00383 0.00379 0.00792 D12 2.67374 -0.00015 0.00000 0.00219 0.00213 2.67587 D13 -1.95964 0.00052 0.00000 0.01207 0.01229 -1.94735 D14 -3.12180 -0.00022 0.00000 0.00055 0.00049 -3.12131 D15 -0.45218 -0.00023 0.00000 -0.00109 -0.00118 -0.45336 D16 1.19762 0.00044 0.00000 0.00879 0.00899 1.20661 D17 0.02338 -0.00018 0.00000 -0.03065 -0.03066 -0.00728 D18 2.68503 0.00022 0.00000 -0.03305 -0.03305 2.65198 D19 -1.80738 -0.00031 0.00000 -0.03856 -0.03869 -1.84607 D20 -2.60616 -0.00026 0.00000 -0.03327 -0.03329 -2.63944 D21 0.05549 0.00015 0.00000 -0.03567 -0.03568 0.01981 D22 1.84627 -0.00038 0.00000 -0.04118 -0.04132 1.80495 D23 1.91777 -0.00026 0.00000 -0.03161 -0.03149 1.88628 D24 -1.70376 0.00015 0.00000 -0.03400 -0.03388 -1.73765 D25 0.08701 -0.00038 0.00000 -0.03952 -0.03952 0.04749 D26 0.87635 -0.00005 0.00000 0.02938 0.02919 0.90554 D27 2.99511 -0.00030 0.00000 0.02672 0.02648 3.02158 D28 -1.24015 -0.00030 0.00000 0.02342 0.02327 -1.21688 D29 -1.08120 0.00034 0.00000 0.03382 0.03373 -1.04747 D30 1.03755 0.00009 0.00000 0.03117 0.03102 1.06857 D31 3.08548 0.00010 0.00000 0.02787 0.02781 3.11329 D32 2.97272 0.00033 0.00000 0.03856 0.03851 3.01123 D33 -1.19171 0.00008 0.00000 0.03590 0.03580 -1.15592 D34 0.85622 0.00009 0.00000 0.03260 0.03259 0.88880 D35 -3.11319 0.00040 0.00000 0.02478 0.02505 -3.08813 D36 -1.00641 -0.00010 0.00000 0.02414 0.02434 -0.98207 D37 1.11732 0.00019 0.00000 0.02540 0.02556 1.14288 D38 -1.17570 0.00034 0.00000 0.03055 0.03069 -1.14500 D39 0.93108 -0.00015 0.00000 0.02991 0.02997 0.96106 D40 3.05481 0.00014 0.00000 0.03117 0.03120 3.08601 D41 1.05517 0.00050 0.00000 0.03206 0.03217 1.08734 D42 -3.12123 0.00001 0.00000 0.03141 0.03145 -3.08978 D43 -0.99751 0.00030 0.00000 0.03268 0.03268 -0.96483 D44 1.15780 0.00008 0.00000 0.00770 0.00745 1.16525 D45 -0.57927 0.00014 0.00000 0.00309 0.00312 -0.57615 D46 2.95723 0.00034 0.00000 0.01650 0.01646 2.97369 D47 -1.79880 -0.00029 0.00000 -0.01309 -0.01328 -1.81208 D48 2.74732 -0.00023 0.00000 -0.01770 -0.01761 2.72970 D49 0.00064 -0.00004 0.00000 -0.00430 -0.00427 -0.00364 D50 0.02392 -0.00012 0.00000 -0.01760 -0.01760 0.00632 D51 -2.93765 -0.00043 0.00000 -0.03384 -0.03379 -2.97144 D52 2.98106 0.00026 0.00000 0.00312 0.00306 2.98412 D53 0.01949 -0.00005 0.00000 -0.01312 -0.01313 0.00636 D54 -1.25015 -0.00024 0.00000 0.01866 0.01875 -1.23141 D55 0.90399 -0.00002 0.00000 0.02207 0.02209 0.92608 D56 2.91846 -0.00002 0.00000 0.02215 0.02221 2.94067 D57 0.49701 0.00001 0.00000 0.02796 0.02797 0.52497 D58 2.65115 0.00023 0.00000 0.03137 0.03131 2.68246 D59 -1.61757 0.00023 0.00000 0.03145 0.03143 -1.58613 D60 -3.02589 -0.00015 0.00000 0.01656 0.01662 -3.00927 D61 -0.87175 0.00006 0.00000 0.01997 0.01997 -0.85178 D62 1.14272 0.00006 0.00000 0.02005 0.02009 1.16281 D63 0.08265 0.00004 0.00000 -0.03954 -0.03958 0.04307 D64 2.24571 0.00020 0.00000 -0.04195 -0.04202 2.20369 D65 -2.00033 -0.00005 0.00000 -0.04462 -0.04465 -2.04498 D66 -2.07247 -0.00007 0.00000 -0.04401 -0.04399 -2.11646 D67 0.09060 0.00009 0.00000 -0.04643 -0.04643 0.04416 D68 2.12774 -0.00015 0.00000 -0.04910 -0.04906 2.07867 D69 2.18413 -0.00019 0.00000 -0.04563 -0.04565 2.13848 D70 -1.93599 -0.00003 0.00000 -0.04805 -0.04810 -1.98408 D71 0.10115 -0.00027 0.00000 -0.05072 -0.05072 0.05043 D72 1.13652 0.00052 0.00000 0.02242 0.02230 1.15882 D73 -0.61933 0.00019 0.00000 0.02861 0.02859 -0.59074 D74 2.90739 0.00016 0.00000 0.01717 0.01712 2.92451 D75 -1.02503 0.00037 0.00000 0.02377 0.02371 -1.00132 D76 -2.78088 0.00004 0.00000 0.02996 0.03000 -2.75088 D77 0.74584 0.00001 0.00000 0.01852 0.01853 0.76437 D78 -3.04465 0.00035 0.00000 0.02506 0.02496 -3.01969 D79 1.48268 0.00002 0.00000 0.03125 0.03125 1.51393 D80 -1.27378 -0.00001 0.00000 0.01981 0.01978 -1.25400 D81 -1.14463 -0.00027 0.00000 0.00811 0.00832 -1.13632 D82 1.81586 0.00004 0.00000 0.02466 0.02480 1.84065 D83 0.58750 0.00000 0.00000 0.00266 0.00264 0.59014 D84 -2.73520 0.00031 0.00000 0.01920 0.01912 -2.71608 D85 -2.95254 0.00001 0.00000 0.01393 0.01400 -2.93854 D86 0.00796 0.00032 0.00000 0.03048 0.03048 0.03843 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.178258 0.001800 NO RMS Displacement 0.032022 0.001200 NO Predicted change in Energy=-3.227674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102635 1.133532 -1.502495 2 8 0 -1.167720 0.009373 -2.350553 3 6 0 -1.091257 -1.145577 -1.548319 4 6 0 -0.964334 -0.738963 -0.119690 5 6 0 -0.978086 0.669700 -0.094592 6 1 0 -1.315986 -1.401603 0.675805 7 1 0 -1.325732 1.296110 0.729542 8 8 0 -1.150683 -2.214743 -2.133974 9 8 0 -1.163514 2.223751 -2.047818 10 6 0 1.657433 -0.715503 -0.734024 11 6 0 1.044684 -1.355376 0.339987 12 6 0 1.066126 -0.733683 1.695067 13 6 0 1.101651 0.788446 1.669806 14 6 0 1.049189 1.360512 0.294766 15 6 0 1.656726 0.682376 -0.760044 16 1 0 1.992002 -1.288514 -1.612176 17 1 0 0.888056 -2.446776 0.312965 18 1 0 0.182357 -1.083496 2.292244 19 1 0 0.263938 1.202627 2.291421 20 1 0 0.859038 2.443192 0.219100 21 1 0 1.985222 1.221431 -1.661402 22 1 0 1.980705 -1.115480 2.229160 23 1 0 2.059556 1.141829 2.144835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409671 0.000000 3 C 2.279599 1.408309 0.000000 4 C 2.331848 2.361805 1.490781 0.000000 5 C 1.487563 2.358252 2.328382 1.408953 0.000000 6 H 3.349242 3.342406 2.250063 1.093419 2.235617 7 H 2.249042 3.341802 3.347457 2.234574 1.091991 8 O 3.407642 2.234701 1.220508 2.503997 3.536790 9 O 1.220517 2.234981 3.406919 3.540484 2.502909 10 C 3.409905 3.334682 2.898851 2.692883 3.045262 11 C 3.768339 3.741160 2.858664 2.151144 2.895063 12 C 4.291202 4.680731 3.917080 2.723259 3.057967 13 C 3.878331 4.681910 4.348060 3.131064 2.729927 14 C 2.812829 3.706477 3.776103 2.938340 2.176847 15 C 2.892895 3.310611 3.393258 3.049625 2.717576 16 H 3.931300 3.494790 3.087231 3.357000 3.867698 17 H 4.480776 4.165718 3.012503 2.556397 3.655271 18 H 4.578914 4.957079 4.046711 2.692773 3.180771 19 H 4.033125 5.002142 4.700449 3.330447 2.742206 20 H 2.920147 4.078522 4.450471 3.683147 2.572684 21 H 3.093192 3.447471 3.883328 3.862628 3.397130 22 H 5.337629 5.670242 4.869005 3.785778 4.164269 23 H 4.827270 5.648565 5.366493 4.220114 3.803316 6 7 8 9 10 6 H 0.000000 7 H 2.698266 0.000000 8 O 2.929741 4.533923 0.000000 9 O 4.537022 2.932671 4.439350 0.000000 10 C 3.361484 3.884313 3.477513 4.280539 0.000000 11 C 2.384885 3.577849 3.417402 4.836104 1.392264 12 C 2.675719 3.282268 4.665763 5.265634 2.500092 13 C 3.410180 2.652170 5.344240 4.583863 2.889491 14 C 3.656300 2.415249 4.849811 3.336005 2.395456 15 C 3.904056 3.389777 4.261752 3.462362 1.398122 16 H 4.023734 4.813656 3.317627 4.741633 1.100650 17 H 2.466139 4.368477 3.193400 5.621037 2.164586 18 H 2.226903 3.221629 4.759005 5.620088 3.386675 19 H 3.447955 2.230529 5.767469 4.680738 3.843744 20 H 4.440919 2.519835 5.592164 3.045946 3.394589 21 H 4.820874 4.084679 4.675951 3.326936 2.172369 22 H 3.655537 4.358572 5.481871 6.271293 3.007481 23 H 4.474526 3.672470 6.315095 5.397877 3.449524 11 12 13 14 15 11 C 0.000000 12 C 1.491041 0.000000 13 C 2.523418 1.522754 0.000000 14 C 2.716269 2.519283 1.490217 0.000000 15 C 2.395224 2.895100 2.494700 1.393411 0.000000 16 H 2.170904 3.478929 3.984708 3.397450 2.173235 17 H 1.102913 2.208304 3.514727 3.810740 3.396144 18 H 2.151473 1.122514 2.176396 3.273300 3.822110 19 H 3.310746 2.179091 1.122370 2.151320 3.394401 20 H 3.805023 3.509117 2.213954 1.101852 2.166911 21 H 3.395600 3.991628 3.473488 2.173038 1.100426 22 H 2.121947 1.125824 2.170380 3.277216 3.503225 23 H 3.243991 2.169502 1.126106 2.119298 2.968450 16 17 18 19 20 16 H 0.000000 17 H 2.503285 0.000000 18 H 4.308288 2.504814 0.000000 19 H 4.942678 4.197851 2.287578 0.000000 20 H 4.308458 4.890955 4.146487 2.487501 0.000000 21 H 2.510437 4.307858 4.918773 4.311378 2.509438 22 H 3.845248 2.576439 1.799739 2.885271 4.238234 23 H 4.475072 4.195980 2.915077 1.802617 2.615960 21 22 23 21 H 0.000000 22 H 4.538463 0.000000 23 H 3.807795 2.260259 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 1.434961 1.162028 -0.251681 2 8 0 2.159587 0.045576 0.212672 3 6 0 1.501705 -1.116529 -0.234586 4 6 0 0.294984 -0.722931 -1.016464 5 6 0 0.260424 0.685530 -1.030306 6 1 0 -0.100615 -1.385379 -1.791209 7 1 0 -0.181527 1.311620 -1.808210 8 8 0 2.015948 -2.180071 0.072124 9 8 0 1.882610 2.257210 0.048065 10 6 0 -0.847058 -0.740070 1.422196 11 6 0 -1.299931 -1.377347 0.270162 12 6 0 -2.387158 -0.766337 -0.547032 13 6 0 -2.414594 0.755101 -0.489989 14 6 0 -1.312297 1.338323 0.325817 15 6 0 -0.849395 0.657770 1.450167 16 1 0 -0.355493 -1.312139 2.223777 17 1 0 -1.163597 -2.465649 0.154279 18 1 0 -2.302705 -1.105340 -1.613794 19 1 0 -2.390528 1.178976 -1.528962 20 1 0 -1.153098 2.424660 0.233054 21 1 0 -0.354309 1.197849 2.271228 22 1 0 -3.366510 -1.167862 -0.163459 23 1 0 -3.386621 1.088322 -0.029293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577133 0.8570552 0.6503273 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 468.5315851553 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) = -0.513870497235E-01 A.U. after 15 cycles Convg = 0.4262D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420725 -0.000686575 -0.000190145 2 8 0.000236903 -0.000083378 -0.000104421 3 6 0.000597138 -0.000243091 0.000217156 4 6 -0.000891509 0.001635606 -0.000038362 5 6 0.000037421 -0.000151607 -0.000227956 6 1 -0.000139656 0.000102188 -0.000076180 7 1 0.000286544 0.000256988 0.000424702 8 8 -0.000003145 0.000063773 0.000014288 9 8 -0.000161358 0.000218875 -0.000094683 10 6 0.000964302 0.001000749 -0.000081641 11 6 0.000350388 -0.001033644 0.000526726 12 6 -0.000077205 -0.000024821 0.000229247 13 6 -0.000023079 0.000069961 -0.000518278 14 6 0.000048232 -0.001638436 -0.000850473 15 6 -0.000596832 0.000049195 0.000888922 16 1 -0.000053378 0.000162522 -0.000094863 17 1 -0.000262296 0.000198865 -0.000220653 18 1 -0.000084753 -0.000210948 0.000032772 19 1 0.000150612 -0.000116297 0.000141710 20 1 0.000145722 0.000136558 0.000082664 21 1 -0.000230886 0.000030990 -0.000136520 22 1 0.000201171 0.000110504 -0.000089731 23 1 -0.000073610 0.000152022 0.000165719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638436 RMS 0.000451408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001120051 RMS 0.000203172 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 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.07937 0.00156 0.00703 0.00776 0.01070 Eigenvalues --- 0.01175 0.01278 0.01419 0.01910 0.02092 Eigenvalues --- 0.02188 0.02359 0.02630 0.02691 0.03022 Eigenvalues --- 0.03479 0.03585 0.03770 0.03950 0.04039 Eigenvalues --- 0.04087 0.04169 0.04395 0.04497 0.04801 Eigenvalues --- 0.06042 0.07545 0.07990 0.08778 0.09773 Eigenvalues --- 0.09926 0.09957 0.11305 0.11821 0.13996 Eigenvalues --- 0.16136 0.16665 0.17077 0.21336 0.23710 Eigenvalues --- 0.28149 0.29553 0.30446 0.31836 0.32240 Eigenvalues --- 0.33074 0.33255 0.35237 0.36585 0.37451 Eigenvalues --- 0.37980 0.40305 0.40608 0.41100 0.41197 Eigenvalues --- 0.42661 0.44967 0.48181 0.59527 0.64015 Eigenvalues --- 0.83383 1.18848 1.196011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54910 0.54725 0.14838 -0.14603 -0.14260 D18 D45 D12 D83 D73 1 0.14180 0.12831 0.12721 -0.12690 0.12389 RFO step: Lambda0=1.419275046D-06 Lambda=-1.95101345D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247560 RMS(Int)= 0.00021586 Iteration 2 RMS(Cart)= 0.00033992 RMS(Int)= 0.00006339 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66389 -0.00007 0.00000 -0.00142 -0.00139 2.66250 R2 2.81109 0.00029 0.00000 0.00359 0.00358 2.81467 R3 2.30644 0.00025 0.00000 0.00013 0.00013 2.30657 R4 2.66132 -0.00019 0.00000 0.00101 0.00104 2.66236 R5 2.81717 -0.00015 0.00000 -0.00282 -0.00283 2.81434 R6 2.30643 -0.00006 0.00000 -0.00001 -0.00001 2.30642 R7 2.66253 -0.00076 0.00000 -0.00123 -0.00136 2.66118 R8 2.06626 -0.00007 0.00000 -0.00073 -0.00073 2.06553 R9 4.06507 0.00060 0.00000 0.02359 0.02355 4.08862 R10 2.06356 0.00038 0.00000 0.00200 0.00200 2.06557 R11 4.11364 -0.00016 0.00000 -0.02551 -0.02553 4.08811 R12 2.63100 0.00056 0.00000 0.00167 0.00172 2.63271 R13 2.64207 -0.00070 0.00000 -0.00066 -0.00058 2.64149 R14 2.07993 -0.00003 0.00000 -0.00044 -0.00044 2.07948 R15 2.81766 -0.00008 0.00000 0.00034 0.00034 2.81800 R16 2.08420 -0.00015 0.00000 -0.00140 -0.00140 2.08281 R17 2.87759 -0.00008 0.00000 -0.00106 -0.00105 2.87654 R18 2.12124 0.00015 0.00000 -0.00003 -0.00003 2.12122 R19 2.12750 0.00008 0.00000 0.00003 0.00003 2.12753 R20 2.81610 -0.00011 0.00000 0.00112 0.00113 2.81723 R21 2.12097 -0.00008 0.00000 0.00007 0.00007 2.12104 R22 2.12803 0.00005 0.00000 -0.00032 -0.00032 2.12771 R23 2.63316 -0.00112 0.00000 -0.00285 -0.00281 2.63035 R24 2.08220 0.00010 0.00000 0.00073 0.00073 2.08293 R25 2.07950 0.00006 0.00000 0.00009 0.00009 2.07960 A1 1.90138 0.00011 0.00000 0.00204 0.00200 1.90338 A2 2.02777 -0.00005 0.00000 0.00043 0.00045 2.02821 A3 2.35402 -0.00006 0.00000 -0.00246 -0.00244 2.35158 A4 1.88472 -0.00024 0.00000 -0.00075 -0.00076 1.88396 A5 1.90375 0.00008 0.00000 -0.00107 -0.00112 1.90263 A6 2.02909 -0.00006 0.00000 -0.00062 -0.00059 2.02850 A7 2.35029 -0.00002 0.00000 0.00167 0.00170 2.35198 A8 1.86391 0.00023 0.00000 0.00419 0.00423 1.86815 A9 2.09962 -0.00014 0.00000 0.00025 0.00019 2.09982 A10 1.77842 -0.00038 0.00000 -0.02280 -0.02266 1.75576 A11 2.20161 0.00001 0.00000 -0.00038 -0.00038 2.20123 A12 1.86691 0.00011 0.00000 0.00962 0.00935 1.87625 A13 1.54203 0.00003 0.00000 0.00300 0.00310 1.54512 A14 1.87099 -0.00018 0.00000 -0.00435 -0.00435 1.86664 A15 2.10455 0.00017 0.00000 0.00077 0.00064 2.10519 A16 1.71965 0.00016 0.00000 0.02629 0.02645 1.74611 A17 2.20195 0.00000 0.00000 -0.00373 -0.00372 2.19823 A18 1.88744 -0.00012 0.00000 -0.00795 -0.00823 1.87921 A19 1.55025 0.00003 0.00000 -0.00072 -0.00067 1.54957 A20 2.06422 -0.00020 0.00000 -0.00062 -0.00064 2.06358 A21 2.10596 0.00027 0.00000 0.00165 0.00166 2.10762 A22 2.10114 -0.00010 0.00000 -0.00146 -0.00145 2.09968 A23 1.68554 -0.00018 0.00000 -0.00012 -0.00020 1.68534 A24 1.65907 0.00004 0.00000 -0.00654 -0.00658 1.65248 A25 1.71701 0.00006 0.00000 -0.00113 -0.00104 1.71597 A26 2.09800 -0.00010 0.00000 -0.00315 -0.00320 2.09480 A27 2.09254 0.00014 0.00000 0.00008 0.00009 2.09264 A28 2.02296 -0.00001 0.00000 0.00610 0.00611 2.02907 A29 1.98454 -0.00018 0.00000 -0.00118 -0.00129 1.98325 A30 1.92009 0.00000 0.00000 -0.00030 -0.00026 1.91982 A31 1.87698 0.00002 0.00000 -0.00048 -0.00046 1.87652 A32 1.91633 0.00010 0.00000 0.00112 0.00112 1.91745 A33 1.90488 0.00005 0.00000 -0.00024 -0.00019 1.90470 A34 1.85617 0.00002 0.00000 0.00122 0.00121 1.85738 A35 1.98036 -0.00003 0.00000 0.00152 0.00143 1.98179 A36 1.92013 -0.00007 0.00000 -0.00145 -0.00145 1.91868 A37 1.90342 0.00005 0.00000 0.00059 0.00063 1.90406 A38 1.92101 0.00014 0.00000 0.00004 0.00006 1.92107 A39 1.87414 0.00002 0.00000 0.00005 0.00008 1.87421 A40 1.86029 -0.00010 0.00000 -0.00083 -0.00085 1.85944 A41 1.64687 0.00022 0.00000 0.00814 0.00809 1.65496 A42 1.68727 0.00010 0.00000 0.00034 0.00027 1.68754 A43 1.71007 -0.00017 0.00000 -0.00077 -0.00070 1.70937 A44 2.09015 0.00012 0.00000 0.00309 0.00304 2.09319 A45 2.03380 -0.00004 0.00000 -0.00103 -0.00103 2.03277 A46 2.09609 -0.00013 0.00000 -0.00485 -0.00483 2.09126 A47 2.06317 0.00031 0.00000 0.00066 0.00063 2.06380 A48 2.10003 -0.00011 0.00000 0.00018 0.00019 2.10022 A49 2.10809 -0.00020 0.00000 -0.00044 -0.00043 2.10766 D1 0.00060 0.00014 0.00000 0.00688 0.00683 0.00743 D2 -3.13536 -0.00003 0.00000 0.00620 0.00612 -3.12924 D3 0.00440 -0.00028 0.00000 -0.00976 -0.00971 -0.00532 D4 -2.68716 -0.00024 0.00000 0.00586 0.00587 -2.68129 D5 1.96069 -0.00040 0.00000 -0.00926 -0.00946 1.95123 D6 3.13886 -0.00006 0.00000 -0.00888 -0.00880 3.13006 D7 0.44730 -0.00002 0.00000 0.00675 0.00679 0.45409 D8 -1.18804 -0.00018 0.00000 -0.00837 -0.00855 -1.19658 D9 -0.00516 0.00004 0.00000 -0.00161 -0.00156 -0.00672 D10 3.12662 -0.00007 0.00000 -0.00272 -0.00263 3.12399 D11 0.00792 -0.00022 0.00000 -0.00448 -0.00453 0.00339 D12 2.67587 -0.00002 0.00000 0.00299 0.00299 2.67886 D13 -1.94735 -0.00026 0.00000 -0.00718 -0.00696 -1.95432 D14 -3.12131 -0.00007 0.00000 -0.00307 -0.00315 -3.12445 D15 -0.45336 0.00013 0.00000 0.00441 0.00438 -0.44898 D16 1.20661 -0.00011 0.00000 -0.00576 -0.00558 1.20103 D17 -0.00728 0.00030 0.00000 0.00843 0.00842 0.00114 D18 2.65198 0.00031 0.00000 -0.00684 -0.00681 2.64517 D19 -1.84607 0.00024 0.00000 -0.01616 -0.01620 -1.86227 D20 -2.63944 0.00013 0.00000 0.00005 0.00001 -2.63944 D21 0.01981 0.00015 0.00000 -0.01522 -0.01522 0.00459 D22 1.80495 0.00008 0.00000 -0.02454 -0.02461 1.78034 D23 1.88628 0.00001 0.00000 -0.01145 -0.01142 1.87486 D24 -1.73765 0.00002 0.00000 -0.02672 -0.02665 -1.76429 D25 0.04749 -0.00004 0.00000 -0.03603 -0.03604 0.01145 D26 0.90554 0.00038 0.00000 0.03204 0.03201 0.93755 D27 3.02158 0.00025 0.00000 0.02756 0.02748 3.04907 D28 -1.21688 0.00026 0.00000 0.03224 0.03219 -1.18469 D29 -1.04747 0.00024 0.00000 0.03348 0.03356 -1.01391 D30 1.06857 0.00012 0.00000 0.02900 0.02904 1.09761 D31 3.11329 0.00013 0.00000 0.03369 0.03375 -3.13615 D32 3.01123 0.00020 0.00000 0.03090 0.03092 3.04215 D33 -1.15592 0.00008 0.00000 0.02642 0.02640 -1.12952 D34 0.88880 0.00009 0.00000 0.03110 0.03110 0.91991 D35 -3.08813 0.00016 0.00000 0.02559 0.02566 -3.06247 D36 -0.98207 0.00033 0.00000 0.03027 0.03030 -0.95177 D37 1.14288 0.00018 0.00000 0.02516 0.02521 1.16809 D38 -1.14500 -0.00001 0.00000 0.02933 0.02929 -1.11571 D39 0.96106 0.00017 0.00000 0.03401 0.03393 0.99499 D40 3.08601 0.00001 0.00000 0.02890 0.02885 3.11486 D41 1.08734 -0.00003 0.00000 0.02321 0.02320 1.11054 D42 -3.08978 0.00014 0.00000 0.02789 0.02784 -3.06195 D43 -0.96483 -0.00001 0.00000 0.02277 0.02275 -0.94208 D44 1.16525 -0.00023 0.00000 -0.01558 -0.01567 1.14958 D45 -0.57615 -0.00015 0.00000 -0.00712 -0.00712 -0.58328 D46 2.97369 -0.00024 0.00000 -0.01697 -0.01699 2.95670 D47 -1.81208 -0.00001 0.00000 -0.01247 -0.01252 -1.82461 D48 2.72970 0.00007 0.00000 -0.00401 -0.00398 2.72573 D49 -0.00364 -0.00002 0.00000 -0.01386 -0.01385 -0.01748 D50 0.00632 0.00009 0.00000 -0.00114 -0.00113 0.00518 D51 -2.97144 0.00012 0.00000 -0.00379 -0.00376 -2.97521 D52 2.98412 -0.00009 0.00000 -0.00394 -0.00396 2.98016 D53 0.00636 -0.00006 0.00000 -0.00660 -0.00659 -0.00023 D54 -1.23141 0.00020 0.00000 0.02637 0.02645 -1.20496 D55 0.92608 0.00020 0.00000 0.02674 0.02678 0.95286 D56 2.94067 0.00023 0.00000 0.02776 0.02782 2.96849 D57 0.52497 -0.00001 0.00000 0.02161 0.02161 0.54658 D58 2.68246 -0.00001 0.00000 0.02198 0.02194 2.70441 D59 -1.58613 0.00002 0.00000 0.02301 0.02298 -1.56315 D60 -3.00927 0.00011 0.00000 0.02984 0.02988 -2.97939 D61 -0.85178 0.00012 0.00000 0.03021 0.03021 -0.82157 D62 1.16281 0.00015 0.00000 0.03123 0.03125 1.19406 D63 0.04307 0.00000 0.00000 -0.02689 -0.02688 0.01620 D64 2.20369 0.00010 0.00000 -0.02685 -0.02686 2.17683 D65 -2.04498 -0.00004 0.00000 -0.02834 -0.02834 -2.07332 D66 -2.11646 0.00005 0.00000 -0.02649 -0.02646 -2.14291 D67 0.04416 0.00015 0.00000 -0.02645 -0.02644 0.01772 D68 2.07867 0.00001 0.00000 -0.02794 -0.02792 2.05076 D69 2.13848 -0.00006 0.00000 -0.02845 -0.02844 2.11004 D70 -1.98408 0.00004 0.00000 -0.02841 -0.02842 -2.01251 D71 0.05043 -0.00010 0.00000 -0.02990 -0.02990 0.02053 D72 1.15882 0.00014 0.00000 0.02596 0.02589 1.18471 D73 -0.59074 -0.00013 0.00000 0.02016 0.02016 -0.57058 D74 2.92451 0.00006 0.00000 0.02917 0.02915 2.95366 D75 -1.00132 0.00015 0.00000 0.02673 0.02669 -0.97462 D76 -2.75088 -0.00011 0.00000 0.02093 0.02097 -2.72992 D77 0.76437 0.00007 0.00000 0.02995 0.02995 0.79433 D78 -3.01969 0.00020 0.00000 0.02768 0.02762 -2.99207 D79 1.51393 -0.00007 0.00000 0.02188 0.02190 1.53583 D80 -1.25400 0.00011 0.00000 0.03089 0.03088 -1.22311 D81 -1.13632 -0.00027 0.00000 -0.01591 -0.01583 -1.15215 D82 1.84065 -0.00030 0.00000 -0.01318 -0.01313 1.82753 D83 0.59014 0.00007 0.00000 -0.00554 -0.00554 0.58460 D84 -2.71608 0.00004 0.00000 -0.00280 -0.00283 -2.71891 D85 -2.93854 -0.00010 0.00000 -0.01397 -0.01394 -2.95248 D86 0.03843 -0.00012 0.00000 -0.01124 -0.01123 0.02720 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.087060 0.001800 NO RMS Displacement 0.022472 0.001200 NO Predicted change in Energy=-1.009961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101099 1.128606 -1.527593 2 8 0 -1.166341 -0.011666 -2.352589 3 6 0 -1.094755 -1.150202 -1.525848 4 6 0 -0.968979 -0.712937 -0.107771 5 6 0 -0.971853 0.695293 -0.108432 6 1 0 -1.321176 -1.357614 0.701593 7 1 0 -1.323725 1.336653 0.703728 8 8 0 -1.157852 -2.230885 -2.089559 9 8 0 -1.164525 2.208011 -2.093887 10 6 0 1.660200 -0.708748 -0.739095 11 6 0 1.048793 -1.359276 0.330449 12 6 0 1.079244 -0.749194 1.690820 13 6 0 1.090080 0.772901 1.676844 14 6 0 1.045989 1.356273 0.305619 15 6 0 1.655598 0.688993 -0.752948 16 1 0 1.993916 -1.271686 -1.623769 17 1 0 0.880381 -2.447673 0.287830 18 1 0 0.209711 -1.118842 2.296857 19 1 0 0.237253 1.167278 2.290803 20 1 0 0.867259 2.441888 0.239094 21 1 0 1.985778 1.237011 -1.648326 22 1 0 2.008062 -1.120056 2.207807 23 1 0 2.034778 1.139034 2.167986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408934 0.000000 3 C 2.278817 1.408861 0.000000 4 C 2.329084 2.360072 1.489282 0.000000 5 C 1.489457 2.360902 2.330241 1.408234 0.000000 6 H 3.346490 3.341194 2.248506 1.093033 2.234412 7 H 2.252030 3.344220 3.347817 2.232755 1.093051 8 O 3.406641 2.234768 1.220503 2.503462 3.538641 9 O 1.220585 2.234703 3.406630 3.537632 2.503492 10 C 3.409159 3.328456 2.898902 2.703917 3.049060 11 C 3.776759 3.731161 2.843298 2.163606 2.914941 12 C 4.317199 4.683562 3.903079 2.726070 3.087207 13 C 3.898231 4.684369 4.327709 3.103593 2.728516 14 C 2.832399 3.719104 3.770872 2.917640 2.163336 15 C 2.897017 3.318601 3.397713 3.044678 2.705354 16 H 3.917878 3.479375 3.092609 3.374788 3.867950 17 H 4.473455 4.134612 2.978929 2.566309 3.669610 18 H 4.625544 4.973601 4.039268 2.708561 3.236138 19 H 4.046335 4.992102 4.659590 3.277707 2.727826 20 H 2.953019 4.107587 4.457311 3.666743 2.560019 21 H 3.091138 3.462808 3.899162 3.860854 3.378212 22 H 5.355051 5.665914 4.854746 3.793471 4.188120 23 H 4.846766 5.657462 5.355277 4.198979 3.797212 6 7 8 9 10 6 H 0.000000 7 H 2.694270 0.000000 8 O 2.929131 4.534015 0.000000 9 O 4.533535 2.934495 4.438903 0.000000 10 C 3.374197 3.894767 3.475927 4.280422 0.000000 11 C 2.398855 3.610570 3.389015 4.847857 1.393172 12 C 2.666600 3.331572 4.635868 5.301280 2.498727 13 C 3.362196 2.662936 5.316176 4.621818 2.890862 14 C 3.622906 2.403003 4.843707 3.371863 2.394367 15 C 3.894287 3.379014 4.269393 3.472553 1.397817 16 H 4.050250 4.819483 3.327261 4.722822 1.100416 17 H 2.491241 4.399112 3.139008 5.615124 2.164845 18 H 2.223846 3.304382 4.727316 5.677597 3.389557 19 H 3.365913 2.232521 5.716765 4.719493 3.837256 20 H 4.409009 2.497566 5.599866 3.102522 3.392950 21 H 4.815614 4.061391 4.701425 3.326526 2.172252 22 H 3.661822 4.404371 5.452001 6.296500 2.995733 23 H 4.432380 3.669149 6.298884 5.435239 3.464928 11 12 13 14 15 11 C 0.000000 12 C 1.491220 0.000000 13 C 2.522036 1.522198 0.000000 14 C 2.715664 2.520492 1.490814 0.000000 15 C 2.395280 2.893540 2.496146 1.391923 0.000000 16 H 2.172532 3.477949 3.986390 3.395184 2.171877 17 H 1.102174 2.211958 3.513607 3.807591 3.394533 18 H 2.151425 1.122500 2.176731 3.284902 3.828859 19 H 3.299251 2.177566 1.122404 2.151913 3.391884 20 H 3.806592 3.512186 2.214112 1.102238 2.162930 21 H 3.396203 3.989575 3.474828 2.171480 1.100474 22 H 2.121768 1.125841 2.169770 3.267432 3.487544 23 H 3.254268 2.169364 1.125935 2.119742 2.979626 16 17 18 19 20 16 H 0.000000 17 H 2.505417 0.000000 18 H 4.310227 2.500357 0.000000 19 H 4.935411 4.182510 2.286294 0.000000 20 H 4.304677 4.889821 4.164799 2.496207 0.000000 21 H 2.508830 4.306681 4.926350 4.310329 2.503031 22 H 3.834602 2.592401 1.800555 2.893881 4.226666 23 H 4.493401 4.210949 2.906111 1.801937 2.604065 21 22 23 21 H 0.000000 22 H 4.519516 0.000000 23 H 3.817884 2.259599 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 1.466065 1.142274 -0.244439 2 8 0 2.160379 0.005944 0.215755 3 6 0 1.473721 -1.136527 -0.240479 4 6 0 0.280482 -0.706062 -1.020762 5 6 0 0.274774 0.702158 -1.022647 6 1 0 -0.132677 -1.353121 -1.798796 7 1 0 -0.148093 1.341103 -1.802194 8 8 0 1.961332 -2.214446 0.059443 9 8 0 1.943623 2.224421 0.056766 10 6 0 -0.853755 -0.708254 1.433758 11 6 0 -1.310385 -1.361421 0.291046 12 6 0 -2.400240 -0.757550 -0.528279 13 6 0 -2.404644 0.764545 -0.511156 14 6 0 -1.304605 1.354205 0.304160 15 6 0 -0.847981 0.689542 1.438694 16 1 0 -0.363177 -1.268389 2.244002 17 1 0 -1.166366 -2.449020 0.185335 18 1 0 -2.334751 -1.126861 -1.586262 19 1 0 -2.360071 1.159153 -1.560960 20 1 0 -1.147793 2.440726 0.205109 21 1 0 -0.353129 1.240406 2.252767 22 1 0 -3.379525 -1.133975 -0.119840 23 1 0 -3.377682 1.125163 -0.074255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580971 0.8560345 0.6497047 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 468.4719704385 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) = -0.514855251974E-01 A.U. after 15 cycles Convg = 0.4169D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497443 0.000339097 0.000095743 2 8 0.000077433 0.000052653 0.000111083 3 6 -0.000015253 0.000020728 0.000011212 4 6 -0.000372063 -0.000409296 0.000242001 5 6 -0.000649260 -0.000236768 -0.000281109 6 1 0.000192567 -0.000029917 0.000115864 7 1 0.000274780 0.000219130 -0.000177495 8 8 0.000089618 -0.000060916 -0.000042055 9 8 -0.000170032 -0.000006713 0.000021566 10 6 -0.000154970 0.000228512 0.000518606 11 6 0.000383777 0.000694663 -0.000214896 12 6 -0.000213395 -0.000676168 -0.000408559 13 6 -0.000060380 0.000552947 -0.000543340 14 6 -0.000639551 0.000301024 0.000391700 15 6 0.000961562 -0.000975562 -0.000298039 16 1 -0.000071342 -0.000087298 -0.000099273 17 1 -0.000209241 -0.000042027 0.000082007 18 1 0.000014545 -0.000147811 0.000093112 19 1 0.000081897 0.000052423 0.000059467 20 1 -0.000008887 0.000134016 0.000413794 21 1 -0.000183002 -0.000007793 -0.000202877 22 1 0.000145522 -0.000008595 -0.000041888 23 1 0.000028233 0.000093670 0.000153377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975562 RMS 0.000316602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000879259 RMS 0.000135828 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 14 15 16 17 19 20 21 Eigenvalues --- -0.07516 0.00058 0.00700 0.00836 0.01071 Eigenvalues --- 0.01166 0.01302 0.01397 0.01839 0.01988 Eigenvalues --- 0.02134 0.02369 0.02659 0.02747 0.03040 Eigenvalues --- 0.03505 0.03541 0.03785 0.03942 0.04043 Eigenvalues --- 0.04081 0.04136 0.04351 0.04484 0.04734 Eigenvalues --- 0.05933 0.07549 0.08000 0.08777 0.09776 Eigenvalues --- 0.09930 0.09953 0.11307 0.11822 0.13999 Eigenvalues --- 0.16157 0.16665 0.17083 0.21371 0.23811 Eigenvalues --- 0.28209 0.29553 0.30519 0.31847 0.32254 Eigenvalues --- 0.33087 0.33257 0.35248 0.36646 0.37459 Eigenvalues --- 0.37992 0.40305 0.40611 0.41162 0.41419 Eigenvalues --- 0.42883 0.44969 0.48230 0.59950 0.64053 Eigenvalues --- 0.83428 1.18847 1.196031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54663 0.53991 0.15160 -0.14903 -0.14277 D18 D45 D83 D12 D73 1 0.13987 0.13166 -0.13003 0.12908 0.12589 RFO step: Lambda0=1.106894145D-07 Lambda=-8.29966440D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02909035 RMS(Int)= 0.00035304 Iteration 2 RMS(Cart)= 0.00047447 RMS(Int)= 0.00009207 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66250 0.00002 0.00000 -0.00061 -0.00059 2.66191 R2 2.81467 -0.00017 0.00000 0.00048 0.00046 2.81513 R3 2.30657 -0.00001 0.00000 -0.00019 -0.00019 2.30638 R4 2.66236 0.00011 0.00000 0.00092 0.00095 2.66331 R5 2.81434 -0.00002 0.00000 -0.00112 -0.00112 2.81321 R6 2.30642 0.00007 0.00000 0.00018 0.00018 2.30659 R7 2.66118 0.00022 0.00000 -0.00007 -0.00017 2.66101 R8 2.06553 0.00004 0.00000 -0.00094 -0.00094 2.06460 R9 4.08862 -0.00002 0.00000 -0.00447 -0.00448 4.08414 R10 2.06557 -0.00009 0.00000 -0.00030 -0.00030 2.06526 R11 4.08811 0.00004 0.00000 -0.01017 -0.01020 4.07791 R12 2.63271 -0.00042 0.00000 -0.00404 -0.00402 2.62869 R13 2.64149 -0.00040 0.00000 -0.00140 -0.00135 2.64015 R14 2.07948 0.00010 0.00000 0.00065 0.00065 2.08013 R15 2.81800 -0.00044 0.00000 -0.00193 -0.00195 2.81605 R16 2.08281 0.00007 0.00000 0.00058 0.00058 2.08338 R17 2.87654 0.00055 0.00000 0.00131 0.00133 2.87787 R18 2.12122 0.00009 0.00000 -0.00020 -0.00020 2.12102 R19 2.12753 0.00010 0.00000 0.00097 0.00097 2.12850 R20 2.81723 -0.00036 0.00000 0.00043 0.00046 2.81769 R21 2.12104 -0.00001 0.00000 0.00041 0.00041 2.12144 R22 2.12771 0.00012 0.00000 0.00044 0.00044 2.12815 R23 2.63035 0.00088 0.00000 0.00877 0.00881 2.63916 R24 2.08293 0.00011 0.00000 0.00050 0.00050 2.08342 R25 2.07960 0.00011 0.00000 -0.00006 -0.00006 2.07953 A1 1.90338 -0.00014 0.00000 -0.00160 -0.00165 1.90173 A2 2.02821 0.00008 0.00000 0.00084 0.00086 2.02907 A3 2.35158 0.00007 0.00000 0.00074 0.00076 2.35234 A4 1.88396 0.00016 0.00000 0.00081 0.00080 1.88476 A5 1.90263 -0.00008 0.00000 0.00016 0.00014 1.90277 A6 2.02850 0.00004 0.00000 -0.00058 -0.00057 2.02793 A7 2.35198 0.00004 0.00000 0.00048 0.00048 2.35247 A8 1.86815 -0.00009 0.00000 -0.00088 -0.00088 1.86727 A9 2.09982 0.00011 0.00000 0.00820 0.00817 2.10799 A10 1.75576 -0.00011 0.00000 -0.02258 -0.02242 1.73334 A11 2.20123 0.00003 0.00000 -0.00034 -0.00039 2.20084 A12 1.87625 0.00001 0.00000 0.00163 0.00121 1.87746 A13 1.54512 0.00001 0.00000 0.00563 0.00584 1.55096 A14 1.86664 0.00016 0.00000 0.00154 0.00157 1.86821 A15 2.10519 -0.00014 0.00000 -0.01173 -0.01174 2.09345 A16 1.74611 -0.00013 0.00000 0.00908 0.00926 1.75537 A17 2.19823 0.00008 0.00000 0.00836 0.00836 2.20659 A18 1.87921 -0.00006 0.00000 0.00033 -0.00005 1.87915 A19 1.54957 -0.00004 0.00000 -0.00580 -0.00564 1.54394 A20 2.06358 0.00020 0.00000 0.00122 0.00109 2.06467 A21 2.10762 -0.00015 0.00000 -0.00143 -0.00137 2.10625 A22 2.09968 -0.00005 0.00000 0.00010 0.00016 2.09984 A23 1.68534 0.00008 0.00000 0.00911 0.00907 1.69441 A24 1.65248 0.00002 0.00000 0.00041 0.00032 1.65280 A25 1.71597 -0.00009 0.00000 -0.01090 -0.01080 1.70517 A26 2.09480 0.00009 0.00000 -0.00358 -0.00368 2.09112 A27 2.09264 -0.00002 0.00000 0.00199 0.00204 2.09468 A28 2.02907 -0.00008 0.00000 0.00196 0.00203 2.03109 A29 1.98325 0.00000 0.00000 -0.00186 -0.00221 1.98104 A30 1.91982 0.00000 0.00000 0.00309 0.00319 1.92302 A31 1.87652 -0.00006 0.00000 -0.00292 -0.00281 1.87371 A32 1.91745 0.00004 0.00000 0.00294 0.00302 1.92047 A33 1.90470 0.00003 0.00000 -0.00198 -0.00187 1.90283 A34 1.85738 -0.00001 0.00000 0.00069 0.00065 1.85803 A35 1.98179 -0.00008 0.00000 0.00259 0.00229 1.98408 A36 1.91868 0.00005 0.00000 -0.00036 -0.00031 1.91837 A37 1.90406 0.00003 0.00000 -0.00037 -0.00025 1.90381 A38 1.92107 0.00003 0.00000 -0.00110 -0.00099 1.92008 A39 1.87421 0.00005 0.00000 0.00190 0.00197 1.87619 A40 1.85944 -0.00008 0.00000 -0.00296 -0.00301 1.85643 A41 1.65496 0.00009 0.00000 -0.00163 -0.00174 1.65322 A42 1.68754 -0.00004 0.00000 -0.00083 -0.00087 1.68666 A43 1.70937 0.00000 0.00000 0.00722 0.00732 1.71669 A44 2.09319 -0.00016 0.00000 -0.00198 -0.00204 2.09115 A45 2.03277 -0.00013 0.00000 -0.00843 -0.00836 2.02441 A46 2.09126 0.00026 0.00000 0.00850 0.00850 2.09976 A47 2.06380 -0.00011 0.00000 -0.00082 -0.00096 2.06284 A48 2.10022 0.00001 0.00000 -0.00001 0.00000 2.10021 A49 2.10766 0.00008 0.00000 -0.00138 -0.00136 2.10630 D1 0.00743 -0.00004 0.00000 -0.00538 -0.00545 0.00198 D2 -3.12924 0.00000 0.00000 -0.00124 -0.00135 -3.13059 D3 -0.00532 0.00005 0.00000 0.00880 0.00885 0.00354 D4 -2.68129 -0.00017 0.00000 0.00931 0.00928 -2.67201 D5 1.95123 -0.00002 0.00000 0.01329 0.01305 1.96428 D6 3.13006 0.00000 0.00000 0.00357 0.00367 3.13373 D7 0.45409 -0.00022 0.00000 0.00408 0.00409 0.45818 D8 -1.19658 -0.00006 0.00000 0.00806 0.00786 -1.18872 D9 -0.00672 0.00002 0.00000 0.00011 0.00019 -0.00653 D10 3.12399 0.00009 0.00000 0.00495 0.00506 3.12905 D11 0.00339 0.00001 0.00000 0.00543 0.00538 0.00877 D12 2.67886 0.00011 0.00000 0.01813 0.01818 2.69704 D13 -1.95432 0.00008 0.00000 0.01312 0.01331 -1.94100 D14 -3.12445 -0.00008 0.00000 -0.00068 -0.00077 -3.12522 D15 -0.44898 0.00002 0.00000 0.01202 0.01203 -0.43695 D16 1.20103 -0.00001 0.00000 0.00701 0.00717 1.20820 D17 0.00114 -0.00004 0.00000 -0.00841 -0.00842 -0.00728 D18 2.64517 0.00013 0.00000 -0.01602 -0.01599 2.62918 D19 -1.86227 0.00006 0.00000 -0.01945 -0.01953 -1.88180 D20 -2.63944 -0.00017 0.00000 -0.02500 -0.02503 -2.66447 D21 0.00459 0.00000 0.00000 -0.03261 -0.03260 -0.02801 D22 1.78034 -0.00006 0.00000 -0.03604 -0.03615 1.74419 D23 1.87486 -0.00020 0.00000 -0.03360 -0.03356 1.84130 D24 -1.76429 -0.00003 0.00000 -0.04122 -0.04114 -1.80543 D25 0.01145 -0.00010 0.00000 -0.04464 -0.04468 -0.03323 D26 0.93755 -0.00015 0.00000 0.02888 0.02891 0.96646 D27 3.04907 -0.00004 0.00000 0.02681 0.02673 3.07579 D28 -1.18469 -0.00013 0.00000 0.02707 0.02708 -1.15761 D29 -1.01391 0.00000 0.00000 0.03867 0.03866 -0.97525 D30 1.09761 0.00011 0.00000 0.03660 0.03648 1.13408 D31 -3.13615 0.00001 0.00000 0.03686 0.03683 -3.09932 D32 3.04215 -0.00004 0.00000 0.03657 0.03659 3.07874 D33 -1.12952 0.00007 0.00000 0.03449 0.03441 -1.09511 D34 0.91991 -0.00003 0.00000 0.03475 0.03476 0.95467 D35 -3.06247 -0.00006 0.00000 0.03113 0.03118 -3.03129 D36 -0.95177 -0.00021 0.00000 0.02866 0.02863 -0.92314 D37 1.16809 0.00006 0.00000 0.03887 0.03887 1.20697 D38 -1.11571 0.00005 0.00000 0.03667 0.03674 -1.07897 D39 0.99499 -0.00010 0.00000 0.03420 0.03418 1.02918 D40 3.11486 0.00016 0.00000 0.04441 0.04443 -3.12390 D41 1.11054 0.00010 0.00000 0.04346 0.04352 1.15406 D42 -3.06195 -0.00005 0.00000 0.04100 0.04097 -3.02098 D43 -0.94208 0.00021 0.00000 0.05121 0.05122 -0.89087 D44 1.14958 0.00005 0.00000 0.00284 0.00270 1.15228 D45 -0.58328 -0.00004 0.00000 -0.00238 -0.00235 -0.58562 D46 2.95670 -0.00001 0.00000 -0.00389 -0.00392 2.95278 D47 -1.82461 0.00008 0.00000 0.00357 0.00347 -1.82114 D48 2.72573 -0.00001 0.00000 -0.00165 -0.00158 2.72415 D49 -0.01748 0.00001 0.00000 -0.00316 -0.00315 -0.02063 D50 0.00518 -0.00008 0.00000 -0.02068 -0.02068 -0.01550 D51 -2.97521 0.00007 0.00000 -0.00520 -0.00516 -2.98037 D52 2.98016 -0.00012 0.00000 -0.02156 -0.02160 2.95856 D53 -0.00023 0.00004 0.00000 -0.00608 -0.00608 -0.00631 D54 -1.20496 -0.00004 0.00000 0.02719 0.02731 -1.17764 D55 0.95286 0.00001 0.00000 0.03207 0.03212 0.98499 D56 2.96849 -0.00003 0.00000 0.03290 0.03300 3.00149 D57 0.54658 0.00008 0.00000 0.03742 0.03741 0.58399 D58 2.70441 0.00013 0.00000 0.04230 0.04222 2.74662 D59 -1.56315 0.00009 0.00000 0.04312 0.04309 -1.52006 D60 -2.97939 0.00007 0.00000 0.03894 0.03899 -2.94041 D61 -0.82157 0.00012 0.00000 0.04382 0.04379 -0.77778 D62 1.19406 0.00008 0.00000 0.04464 0.04467 1.23873 D63 0.01620 0.00003 0.00000 -0.04561 -0.04563 -0.02943 D64 2.17683 0.00005 0.00000 -0.04544 -0.04550 2.13133 D65 -2.07332 0.00000 0.00000 -0.04943 -0.04945 -2.12277 D66 -2.14291 0.00000 0.00000 -0.05057 -0.05053 -2.19344 D67 0.01772 0.00002 0.00000 -0.05040 -0.05040 -0.03268 D68 2.05076 -0.00003 0.00000 -0.05439 -0.05435 1.99641 D69 2.11004 -0.00003 0.00000 -0.05193 -0.05194 2.05810 D70 -2.01251 -0.00001 0.00000 -0.05176 -0.05181 -2.06432 D71 0.02053 -0.00006 0.00000 -0.05575 -0.05576 -0.03523 D72 1.18471 -0.00001 0.00000 0.02618 0.02604 1.21075 D73 -0.57058 0.00001 0.00000 0.02851 0.02850 -0.54209 D74 2.95366 0.00002 0.00000 0.03193 0.03185 2.98551 D75 -0.97462 -0.00004 0.00000 0.02560 0.02554 -0.94908 D76 -2.72992 -0.00002 0.00000 0.02793 0.02800 -2.70192 D77 0.79433 -0.00001 0.00000 0.03136 0.03136 0.82568 D78 -2.99207 0.00001 0.00000 0.02864 0.02853 -2.96353 D79 1.53583 0.00003 0.00000 0.03097 0.03099 1.56682 D80 -1.22311 0.00004 0.00000 0.03439 0.03435 -1.18876 D81 -1.15215 0.00005 0.00000 0.00992 0.01006 -1.14209 D82 1.82753 -0.00011 0.00000 -0.00551 -0.00539 1.82214 D83 0.58460 0.00010 0.00000 0.00708 0.00705 0.59165 D84 -2.71891 -0.00007 0.00000 -0.00834 -0.00839 -2.72730 D85 -2.95248 0.00000 0.00000 -0.00026 -0.00026 -2.95274 D86 0.02720 -0.00016 0.00000 -0.01568 -0.01571 0.01149 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.095011 0.001800 NO RMS Displacement 0.029081 0.001200 NO Predicted change in Energy=-4.482942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079452 1.116361 -1.549382 2 8 0 -1.159204 -0.040665 -2.348847 3 6 0 -1.105375 -1.162537 -1.497489 4 6 0 -0.976456 -0.697211 -0.089284 5 6 0 -0.966791 0.710555 -0.120453 6 1 0 -1.321239 -1.320373 0.739228 7 1 0 -1.323968 1.379582 0.666462 8 8 0 -1.177269 -2.253936 -2.039281 9 8 0 -1.124958 2.184117 -2.138797 10 6 0 1.652477 -0.695855 -0.749617 11 6 0 1.042651 -1.354786 0.312891 12 6 0 1.093938 -0.762711 1.679451 13 6 0 1.071673 0.760027 1.682875 14 6 0 1.043155 1.361580 0.318844 15 6 0 1.662776 0.701202 -0.744368 16 1 0 1.973393 -1.250440 -1.644669 17 1 0 0.858541 -2.440297 0.256066 18 1 0 0.252055 -1.160998 2.305845 19 1 0 0.197697 1.128323 2.283539 20 1 0 0.872484 2.449875 0.274238 21 1 0 1.997346 1.257848 -1.632725 22 1 0 2.047208 -1.117054 2.163589 23 1 0 1.996057 1.140555 2.201497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408621 0.000000 3 C 2.279637 1.409363 0.000000 4 C 2.330567 2.360100 1.488688 0.000000 5 C 1.489702 2.359469 2.328929 1.408145 0.000000 6 H 3.351697 3.346657 2.252646 1.092537 2.233686 7 H 2.244781 3.337115 3.345571 2.237183 1.092890 8 O 3.407120 2.234888 1.220597 2.503239 3.537571 9 O 1.220485 2.234938 3.407602 3.539012 2.504020 10 C 3.374490 3.300357 2.895316 2.710595 3.038815 11 C 3.752059 3.695934 2.815751 2.161236 2.913980 12 C 4.322024 4.671742 3.884558 2.723829 3.107534 13 C 3.898948 4.676826 4.307030 3.075536 2.722090 14 C 2.838285 3.732727 3.779738 2.912733 2.157938 15 C 2.887944 3.329908 3.421020 3.057816 2.702587 16 H 3.864025 3.431120 3.083537 3.380368 3.848820 17 H 4.434555 4.076163 2.926533 2.554374 3.660802 18 H 4.671408 4.991287 4.038313 2.731479 3.297759 19 H 4.040116 4.966559 4.608928 3.215820 2.703653 20 H 2.985616 4.148628 4.483355 3.668089 2.562020 21 H 3.081176 3.487517 3.937440 3.879170 3.372329 22 H 5.343248 5.639305 4.831599 3.793975 4.200141 23 H 4.850611 5.661853 5.348422 4.178623 3.788775 6 7 8 9 10 6 H 0.000000 7 H 2.700937 0.000000 8 O 2.934686 4.532662 0.000000 9 O 4.539053 2.925126 4.439476 0.000000 10 C 3.383735 3.895118 3.478263 4.235352 0.000000 11 C 2.402274 3.633548 3.356967 4.820077 1.391043 12 C 2.651054 3.385533 4.605551 5.309078 2.493352 13 C 3.308257 2.675078 5.291140 4.632321 2.893776 14 C 3.599994 2.392579 4.854173 3.378947 2.397065 15 C 3.897713 3.372133 4.298313 3.451801 1.397105 16 H 4.067242 4.809463 3.330074 4.651894 1.100759 17 H 2.497823 4.418512 3.073740 5.572687 2.164442 18 H 2.225970 3.409688 4.702935 5.730689 3.393138 19 H 3.269278 2.234621 5.658355 4.735100 3.826754 20 H 4.386731 2.474625 5.628472 3.143746 3.398866 21 H 4.825598 4.041313 4.751431 3.295886 2.171583 22 H 3.662865 4.454145 5.417922 6.282586 2.969847 23 H 4.381649 3.665519 6.291007 5.446825 3.492781 11 12 13 14 15 11 C 0.000000 12 C 1.490191 0.000000 13 C 2.519947 1.522904 0.000000 14 C 2.716373 2.523180 1.491059 0.000000 15 C 2.393625 2.888168 2.498873 1.396584 0.000000 16 H 2.170072 3.472909 3.990943 3.397554 2.171620 17 H 1.102479 2.212630 3.510453 3.806874 3.393623 18 H 2.152780 1.122395 2.179496 3.307176 3.842098 19 H 3.280737 2.178114 1.122620 2.151566 3.390739 20 H 3.808661 3.513456 2.208964 1.102500 2.172551 21 H 3.394514 3.983631 3.478203 2.174825 1.100441 22 H 2.119135 1.126354 2.169374 3.248820 3.451094 23 H 3.271474 2.169970 1.126168 2.121616 2.997036 16 17 18 19 20 16 H 0.000000 17 H 2.504286 0.000000 18 H 4.310170 2.491189 0.000000 19 H 4.923660 4.157212 2.290075 0.000000 20 H 4.311211 4.890226 4.189364 2.497825 0.000000 21 H 2.508431 4.305890 4.940566 4.311918 2.514508 22 H 3.811309 2.608169 1.801317 2.911494 4.203880 23 H 4.528837 4.230975 2.889564 1.800272 2.586709 21 22 23 21 H 0.000000 22 H 4.478241 0.000000 23 H 3.836016 2.258507 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 1.464378 1.138542 -0.242519 2 8 0 2.155318 -0.000835 0.214246 3 6 0 1.466021 -1.141092 -0.245087 4 6 0 0.274333 -0.706487 -1.024311 5 6 0 0.276547 0.701650 -1.028263 6 1 0 -0.156301 -1.351673 -1.793680 7 1 0 -0.128700 1.349075 -1.809943 8 8 0 1.948861 -2.220615 0.057161 9 8 0 1.943319 2.218855 0.062643 10 6 0 -0.832417 -0.663789 1.449674 11 6 0 -1.282622 -1.352690 0.328188 12 6 0 -2.395046 -0.791211 -0.489077 13 6 0 -2.401603 0.730759 -0.542016 14 6 0 -1.319068 1.362714 0.265454 15 6 0 -0.859090 0.732825 1.423947 16 1 0 -0.321097 -1.194723 2.267190 17 1 0 -1.111551 -2.438430 0.242388 18 1 0 -2.362072 -1.212007 -1.529084 19 1 0 -2.337442 1.076571 -1.608118 20 1 0 -1.191082 2.449972 0.135086 21 1 0 -0.374342 1.312767 2.223734 22 1 0 -3.360848 -1.146831 -0.031439 23 1 0 -3.385151 1.108714 -0.144474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572685 0.8596992 0.6518626 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 468.7304591153 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) = -0.514372610549E-01 A.U. after 14 cycles Convg = 0.6534D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308974 -0.000520133 -0.000056640 2 8 0.000198470 -0.000220865 -0.000228383 3 6 -0.000064765 0.000030290 -0.000211621 4 6 0.000638668 -0.000268092 -0.000344277 5 6 0.000243301 0.002014207 0.000085555 6 1 -0.000370754 -0.000203385 -0.000094500 7 1 -0.000054823 -0.000333631 0.000654977 8 8 -0.000060426 -0.000009616 0.000024241 9 8 -0.000035131 0.000064411 -0.000055450 10 6 0.001473570 0.001668462 -0.001765909 11 6 -0.001941524 -0.001249242 0.001797489 12 6 0.000549100 0.000045941 0.000293625 13 6 0.000062192 0.000292705 0.000245514 14 6 0.001156529 -0.002608928 -0.001666052 15 6 -0.002163960 0.001489181 0.001871831 16 1 0.000202134 0.000097318 -0.000040601 17 1 0.000211936 -0.000068478 0.000138978 18 1 0.000035505 0.000142768 -0.000068041 19 1 -0.000004972 -0.000002341 -0.000034070 20 1 0.000194523 -0.000341360 -0.000675124 21 1 0.000112901 0.000113512 0.000090210 22 1 -0.000097411 -0.000034691 0.000118317 23 1 0.000023912 -0.000098033 -0.000080069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608928 RMS 0.000810770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002927677 RMS 0.000361226 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 12 13 14 15 16 20 21 22 Eigenvalues --- -0.07556 0.00048 0.00699 0.00844 0.01087 Eigenvalues --- 0.01189 0.01311 0.01404 0.01716 0.01977 Eigenvalues --- 0.02161 0.02456 0.02670 0.02801 0.03044 Eigenvalues --- 0.03503 0.03516 0.03789 0.03941 0.04046 Eigenvalues --- 0.04059 0.04142 0.04378 0.04478 0.04728 Eigenvalues --- 0.05920 0.07566 0.07953 0.08777 0.09773 Eigenvalues --- 0.09912 0.09948 0.11305 0.11824 0.14008 Eigenvalues --- 0.16168 0.16671 0.17090 0.21387 0.23909 Eigenvalues --- 0.28487 0.29554 0.30585 0.31887 0.32262 Eigenvalues --- 0.33092 0.33259 0.35274 0.36655 0.37462 Eigenvalues --- 0.38028 0.40306 0.40613 0.41166 0.41497 Eigenvalues --- 0.42961 0.44969 0.48239 0.60036 0.64125 Eigenvalues --- 0.83430 1.18847 1.196031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54689 0.53773 0.14998 -0.14581 -0.14146 D18 D45 D57 D83 D12 1 0.14031 0.13543 -0.13051 -0.13020 0.12712 RFO step: Lambda0=5.030996198D-06 Lambda=-1.35984310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01283526 RMS(Int)= 0.00006885 Iteration 2 RMS(Cart)= 0.00008909 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66191 0.00020 0.00000 0.00046 0.00046 2.66237 R2 2.81513 0.00021 0.00000 -0.00078 -0.00078 2.81435 R3 2.30638 0.00008 0.00000 0.00015 0.00015 2.30653 R4 2.66331 -0.00012 0.00000 -0.00092 -0.00091 2.66240 R5 2.81321 0.00020 0.00000 0.00089 0.00089 2.81410 R6 2.30659 0.00000 0.00000 0.00000 0.00000 2.30659 R7 2.66101 0.00054 0.00000 0.00178 0.00176 2.66277 R8 2.06460 0.00016 0.00000 0.00067 0.00067 2.06526 R9 4.08414 -0.00006 0.00000 0.00216 0.00215 4.08630 R10 2.06526 0.00029 0.00000 0.00014 0.00014 2.06540 R11 4.07791 -0.00026 0.00000 0.00719 0.00719 4.08510 R12 2.62869 0.00231 0.00000 0.00657 0.00657 2.63526 R13 2.64015 -0.00044 0.00000 0.00049 0.00049 2.64063 R14 2.08013 0.00004 0.00000 -0.00041 -0.00041 2.07973 R15 2.81605 0.00015 0.00000 0.00067 0.00067 2.81672 R16 2.08338 0.00002 0.00000 -0.00018 -0.00018 2.08320 R17 2.87787 -0.00013 0.00000 -0.00013 -0.00012 2.87776 R18 2.12102 -0.00012 0.00000 0.00005 0.00005 2.12107 R19 2.12850 -0.00002 0.00000 -0.00035 -0.00035 2.12815 R20 2.81769 0.00018 0.00000 -0.00133 -0.00131 2.81638 R21 2.12144 -0.00002 0.00000 -0.00023 -0.00023 2.12121 R22 2.12815 -0.00005 0.00000 -0.00008 -0.00008 2.12807 R23 2.63916 -0.00293 0.00000 -0.00916 -0.00916 2.63001 R24 2.08342 -0.00034 0.00000 -0.00028 -0.00028 2.08314 R25 2.07953 0.00002 0.00000 0.00047 0.00047 2.08001 A1 1.90173 0.00020 0.00000 0.00133 0.00133 1.90306 A2 2.02907 -0.00012 0.00000 -0.00089 -0.00089 2.02818 A3 2.35234 -0.00008 0.00000 -0.00042 -0.00042 2.35192 A4 1.88476 -0.00005 0.00000 -0.00042 -0.00042 1.88434 A5 1.90277 0.00010 0.00000 0.00015 0.00014 1.90291 A6 2.02793 -0.00002 0.00000 0.00042 0.00042 2.02835 A7 2.35247 -0.00007 0.00000 -0.00058 -0.00058 2.35189 A8 1.86727 0.00003 0.00000 0.00015 0.00015 1.86742 A9 2.10799 -0.00014 0.00000 -0.00423 -0.00423 2.10376 A10 1.73334 0.00024 0.00000 0.00784 0.00786 1.74120 A11 2.20084 0.00009 0.00000 0.00157 0.00156 2.20240 A12 1.87746 -0.00017 0.00000 0.00142 0.00134 1.87881 A13 1.55096 -0.00002 0.00000 -0.00362 -0.00357 1.54739 A14 1.86821 -0.00028 0.00000 -0.00119 -0.00119 1.86702 A15 2.09345 0.00039 0.00000 0.00900 0.00900 2.10246 A16 1.75537 0.00008 0.00000 -0.00403 -0.00400 1.75137 A17 2.20659 -0.00018 0.00000 -0.00589 -0.00589 2.20070 A18 1.87915 -0.00009 0.00000 -0.00292 -0.00300 1.87616 A19 1.54394 0.00020 0.00000 0.00346 0.00348 1.54741 A20 2.06467 -0.00051 0.00000 -0.00170 -0.00174 2.06294 A21 2.10625 0.00041 0.00000 0.00070 0.00072 2.10697 A22 2.09984 0.00010 0.00000 0.00034 0.00035 2.10019 A23 1.69441 -0.00037 0.00000 -0.00489 -0.00490 1.68952 A24 1.65280 0.00045 0.00000 0.00147 0.00145 1.65425 A25 1.70517 0.00004 0.00000 0.00549 0.00551 1.71068 A26 2.09112 -0.00038 0.00000 0.00067 0.00065 2.09176 A27 2.09468 0.00032 0.00000 0.00010 0.00011 2.09479 A28 2.03109 0.00002 0.00000 -0.00150 -0.00148 2.02961 A29 1.98104 -0.00036 0.00000 0.00072 0.00065 1.98169 A30 1.92302 0.00008 0.00000 -0.00109 -0.00107 1.92195 A31 1.87371 0.00023 0.00000 0.00108 0.00110 1.87481 A32 1.92047 0.00012 0.00000 -0.00146 -0.00145 1.91902 A33 1.90283 0.00003 0.00000 0.00073 0.00075 1.90358 A34 1.85803 -0.00008 0.00000 0.00009 0.00008 1.85811 A35 1.98408 0.00011 0.00000 -0.00152 -0.00157 1.98251 A36 1.91837 -0.00005 0.00000 0.00078 0.00078 1.91915 A37 1.90381 -0.00005 0.00000 -0.00043 -0.00040 1.90341 A38 1.92008 0.00000 0.00000 0.00033 0.00035 1.92043 A39 1.87619 -0.00008 0.00000 -0.00015 -0.00014 1.87605 A40 1.85643 0.00006 0.00000 0.00113 0.00113 1.85756 A41 1.65322 0.00015 0.00000 0.00218 0.00215 1.65537 A42 1.68666 0.00019 0.00000 -0.00125 -0.00126 1.68540 A43 1.71669 -0.00019 0.00000 -0.00651 -0.00650 1.71019 A44 2.09115 0.00052 0.00000 0.00479 0.00477 2.09591 A45 2.02441 0.00007 0.00000 0.00435 0.00437 2.02878 A46 2.09976 -0.00064 0.00000 -0.00684 -0.00687 2.09289 A47 2.06284 0.00056 0.00000 0.00077 0.00072 2.06356 A48 2.10021 -0.00016 0.00000 -0.00034 -0.00033 2.09988 A49 2.10630 -0.00036 0.00000 0.00083 0.00084 2.10714 D1 0.00198 0.00009 0.00000 0.00310 0.00309 0.00507 D2 -3.13059 0.00003 0.00000 0.00091 0.00089 -3.12970 D3 0.00354 -0.00010 0.00000 -0.00454 -0.00452 -0.00099 D4 -2.67201 0.00011 0.00000 -0.00600 -0.00602 -2.67804 D5 1.96428 -0.00026 0.00000 -0.00977 -0.00981 1.95447 D6 3.13373 -0.00003 0.00000 -0.00177 -0.00175 3.13198 D7 0.45818 0.00019 0.00000 -0.00324 -0.00325 0.45493 D8 -1.18872 -0.00019 0.00000 -0.00700 -0.00703 -1.19575 D9 -0.00653 -0.00004 0.00000 -0.00059 -0.00057 -0.00710 D10 3.12905 -0.00006 0.00000 -0.00255 -0.00253 3.12652 D11 0.00877 -0.00002 0.00000 -0.00226 -0.00227 0.00649 D12 2.69704 -0.00003 0.00000 -0.00656 -0.00655 2.69048 D13 -1.94100 0.00007 0.00000 -0.00694 -0.00690 -1.94790 D14 -3.12522 0.00000 0.00000 0.00021 0.00019 -3.12503 D15 -0.43695 -0.00002 0.00000 -0.00409 -0.00409 -0.44104 D16 1.20820 0.00008 0.00000 -0.00447 -0.00443 1.20376 D17 -0.00728 0.00007 0.00000 0.00403 0.00402 -0.00325 D18 2.62918 0.00003 0.00000 0.01091 0.01091 2.64009 D19 -1.88180 0.00014 0.00000 0.01032 0.01030 -1.87151 D20 -2.66447 0.00016 0.00000 0.01059 0.01059 -2.65388 D21 -0.02801 0.00012 0.00000 0.01748 0.01747 -0.01054 D22 1.74419 0.00023 0.00000 0.01689 0.01686 1.76105 D23 1.84130 0.00029 0.00000 0.01349 0.01350 1.85479 D24 -1.80543 0.00025 0.00000 0.02038 0.02038 -1.78505 D25 -0.03323 0.00035 0.00000 0.01979 0.01977 -0.01346 D26 0.96646 0.00030 0.00000 -0.01278 -0.01277 0.95369 D27 3.07579 -0.00007 0.00000 -0.01264 -0.01266 3.06313 D28 -1.15761 0.00005 0.00000 -0.01299 -0.01298 -1.17059 D29 -0.97525 0.00022 0.00000 -0.01653 -0.01654 -0.99179 D30 1.13408 -0.00015 0.00000 -0.01639 -0.01643 1.11766 D31 -3.09932 -0.00003 0.00000 -0.01674 -0.01675 -3.11607 D32 3.07874 0.00017 0.00000 -0.01713 -0.01713 3.06161 D33 -1.09511 -0.00020 0.00000 -0.01699 -0.01702 -1.11213 D34 0.95467 -0.00008 0.00000 -0.01734 -0.01734 0.93733 D35 -3.03129 0.00007 0.00000 -0.01297 -0.01297 -3.04425 D36 -0.92314 0.00065 0.00000 -0.00790 -0.00791 -0.93106 D37 1.20697 0.00000 0.00000 -0.01679 -0.01679 1.19018 D38 -1.07897 -0.00024 0.00000 -0.01692 -0.01690 -1.09587 D39 1.02918 0.00035 0.00000 -0.01184 -0.01185 1.01733 D40 -3.12390 -0.00031 0.00000 -0.02074 -0.02072 3.13856 D41 1.15406 -0.00037 0.00000 -0.02253 -0.02253 1.13154 D42 -3.02098 0.00021 0.00000 -0.01746 -0.01747 -3.03845 D43 -0.89087 -0.00044 0.00000 -0.02635 -0.02635 -0.91722 D44 1.15228 0.00000 0.00000 -0.00437 -0.00439 1.14788 D45 -0.58562 -0.00021 0.00000 -0.00330 -0.00329 -0.58891 D46 2.95278 -0.00010 0.00000 -0.00089 -0.00089 2.95189 D47 -1.82114 0.00008 0.00000 0.00000 -0.00002 -1.82115 D48 2.72415 -0.00014 0.00000 0.00108 0.00109 2.72524 D49 -0.02063 -0.00002 0.00000 0.00349 0.00349 -0.01714 D50 -0.01550 0.00026 0.00000 0.01567 0.01567 0.00017 D51 -2.98037 0.00001 0.00000 0.00760 0.00760 -2.97277 D52 2.95856 0.00022 0.00000 0.01135 0.01135 2.96991 D53 -0.00631 -0.00004 0.00000 0.00328 0.00328 -0.00303 D54 -1.17764 0.00008 0.00000 -0.01001 -0.00998 -1.18763 D55 0.98499 0.00004 0.00000 -0.01224 -0.01224 0.97275 D56 3.00149 0.00012 0.00000 -0.01211 -0.01209 2.98940 D57 0.58399 -0.00016 0.00000 -0.01472 -0.01472 0.56928 D58 2.74662 -0.00020 0.00000 -0.01695 -0.01697 2.72965 D59 -1.52006 -0.00013 0.00000 -0.01682 -0.01682 -1.53688 D60 -2.94041 -0.00020 0.00000 -0.01671 -0.01670 -2.95710 D61 -0.77778 -0.00024 0.00000 -0.01895 -0.01895 -0.79673 D62 1.23873 -0.00017 0.00000 -0.01881 -0.01880 1.21992 D63 -0.02943 -0.00012 0.00000 0.01789 0.01788 -0.01155 D64 2.13133 -0.00007 0.00000 0.01781 0.01779 2.14912 D65 -2.12277 -0.00006 0.00000 0.01937 0.01936 -2.10341 D66 -2.19344 -0.00005 0.00000 0.01992 0.01993 -2.17352 D67 -0.03268 0.00000 0.00000 0.01984 0.01984 -0.01285 D68 1.99641 0.00001 0.00000 0.02140 0.02140 2.01781 D69 2.05810 -0.00005 0.00000 0.02022 0.02022 2.07832 D70 -2.06432 0.00000 0.00000 0.02014 0.02013 -2.04419 D71 -0.03523 0.00001 0.00000 0.02170 0.02170 -0.01353 D72 1.21075 0.00017 0.00000 -0.00902 -0.00905 1.20170 D73 -0.54209 -0.00024 0.00000 -0.00978 -0.00978 -0.55187 D74 2.98551 0.00004 0.00000 -0.01444 -0.01447 2.97105 D75 -0.94908 0.00015 0.00000 -0.00919 -0.00920 -0.95828 D76 -2.70192 -0.00026 0.00000 -0.00994 -0.00993 -2.71185 D77 0.82568 0.00002 0.00000 -0.01460 -0.01462 0.81107 D78 -2.96353 0.00012 0.00000 -0.01062 -0.01064 -2.97417 D79 1.56682 -0.00029 0.00000 -0.01137 -0.01137 1.55545 D80 -1.18876 -0.00001 0.00000 -0.01604 -0.01606 -1.20482 D81 -1.14209 -0.00041 0.00000 -0.01134 -0.01132 -1.15341 D82 1.82214 -0.00013 0.00000 -0.00337 -0.00334 1.81880 D83 0.59165 -0.00001 0.00000 -0.00853 -0.00854 0.58311 D84 -2.72730 0.00026 0.00000 -0.00055 -0.00056 -2.72786 D85 -2.95274 -0.00013 0.00000 -0.00103 -0.00106 -2.95380 D86 0.01149 0.00014 0.00000 0.00695 0.00692 0.01841 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.041406 0.001800 NO RMS Displacement 0.012838 0.001200 NO Predicted change in Energy=-6.654442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088060 1.122545 -1.540970 2 8 0 -1.158437 -0.027703 -2.351450 3 6 0 -1.098100 -1.156319 -1.510303 4 6 0 -0.973870 -0.702724 -0.097361 5 6 0 -0.970502 0.706227 -0.115893 6 1 0 -1.322435 -1.336457 0.721965 7 1 0 -1.324977 1.361478 0.683831 8 8 0 -1.164162 -2.243522 -2.061192 9 8 0 -1.141152 2.194957 -2.121393 10 6 0 1.655757 -0.701115 -0.745368 11 6 0 1.043831 -1.357641 0.321965 12 6 0 1.088280 -0.757751 1.685739 13 6 0 1.080476 0.765064 1.680958 14 6 0 1.045710 1.357018 0.313636 15 6 0 1.655896 0.696244 -0.748433 16 1 0 1.980748 -1.258895 -1.636693 17 1 0 0.866125 -2.444470 0.272213 18 1 0 0.235226 -1.143191 2.305065 19 1 0 0.215609 1.145709 2.286855 20 1 0 0.871052 2.443993 0.257407 21 1 0 1.983809 1.249823 -1.641487 22 1 0 2.032128 -1.119250 2.182449 23 1 0 2.013783 1.139142 2.188071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408864 0.000000 3 C 2.279092 1.408880 0.000000 4 C 2.329947 2.360219 1.489157 0.000000 5 C 1.489291 2.360442 2.330180 1.409076 0.000000 6 H 3.350000 3.344490 2.250733 1.092891 2.235715 7 H 2.250102 3.342228 3.347387 2.234830 1.092961 8 O 3.406879 2.234756 1.220596 2.503379 3.538745 9 O 1.220564 2.234601 3.406807 3.538536 2.503491 10 C 3.389285 3.309482 2.894143 2.708293 3.045339 11 C 3.763882 3.710238 2.825881 2.162375 2.916986 12 C 4.322456 4.677564 3.892789 2.726708 3.102853 13 C 3.900149 4.679906 4.315328 3.088229 2.727388 14 C 2.836814 3.725371 3.773530 2.913787 2.161743 15 C 2.887758 3.318770 3.405427 3.049045 2.701514 16 H 3.885615 3.446911 3.083148 3.377668 3.858033 17 H 4.453097 4.101612 2.948708 2.560439 3.667522 18 H 4.655817 4.986957 4.041653 2.725358 3.276456 19 H 4.043802 4.977828 4.630721 3.242846 2.715364 20 H 2.969597 4.127255 4.468177 3.664890 2.559395 21 H 3.076147 3.465520 3.912146 3.865828 3.369108 22 H 5.350240 5.650435 4.841087 3.795662 4.198872 23 H 4.850511 5.659660 5.350788 4.188286 3.794947 6 7 8 9 10 6 H 0.000000 7 H 2.698206 0.000000 8 O 2.931516 4.533987 0.000000 9 O 4.537448 2.932194 4.438946 0.000000 10 C 3.380289 3.896367 3.473090 4.254806 0.000000 11 C 2.399930 3.624335 3.367410 4.833746 1.394518 12 C 2.659945 3.364337 4.617413 5.308776 2.497102 13 C 3.333172 2.671362 5.300347 4.630129 2.892695 14 C 3.609660 2.399420 4.846362 3.378442 2.393649 15 C 3.894150 3.373354 4.279987 3.457548 1.397363 16 H 4.059595 4.814458 3.322672 4.680842 1.100545 17 H 2.493946 4.410850 3.099553 5.593102 2.167551 18 H 2.229319 3.366898 4.715211 5.712370 3.393888 19 H 3.312945 2.233751 5.682972 4.730155 3.831339 20 H 4.395338 2.485199 5.611666 3.125648 3.393085 21 H 4.817261 4.045693 4.721158 3.299843 2.171821 22 H 3.665145 4.435089 5.430354 6.291003 2.981376 23 H 4.405498 3.668718 6.292693 5.444248 3.481349 11 12 13 14 15 11 C 0.000000 12 C 1.490545 0.000000 13 C 2.520731 1.522843 0.000000 14 C 2.714673 2.521255 1.490365 0.000000 15 C 2.395584 2.891623 2.497555 1.391739 0.000000 16 H 2.173455 3.476522 3.989199 3.394271 2.171889 17 H 1.102385 2.211884 3.511641 3.805953 3.395518 18 H 2.152328 1.122421 2.178393 3.297532 3.837404 19 H 3.288390 2.178544 1.122496 2.151119 3.389605 20 H 3.806106 3.512618 2.211143 1.102353 2.163867 21 H 3.396700 3.987827 3.477016 2.171180 1.100692 22 H 2.120133 1.126166 2.169741 3.255363 3.468088 23 H 3.264520 2.169585 1.126126 2.120883 2.991203 16 17 18 19 20 16 H 0.000000 17 H 2.508365 0.000000 18 H 4.312504 2.494764 0.000000 19 H 4.928699 4.167894 2.289057 0.000000 20 H 4.304697 4.888488 4.179122 2.496759 0.000000 21 H 2.508724 4.308047 4.935517 4.309204 2.504010 22 H 3.822040 2.600918 1.801239 2.905285 4.213144 23 H 4.514476 4.222548 2.895859 1.800898 2.595367 21 22 23 21 H 0.000000 22 H 4.498592 0.000000 23 H 3.831274 2.258474 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 -1.467567 -1.138083 -0.244065 2 8 0 -2.156395 0.001872 0.215193 3 6 0 -1.465885 1.141008 -0.243617 4 6 0 -0.275117 0.705198 -1.024469 5 6 0 -0.277575 -0.703874 -1.027242 6 1 0 0.149054 1.351267 -1.797181 7 1 0 0.136710 -1.346889 -1.807924 8 8 0 -1.947525 2.221277 0.057872 9 8 0 -1.949035 -2.217669 0.060008 10 6 0 0.840619 0.681978 1.443212 11 6 0 1.296834 1.355382 0.310483 12 6 0 2.400686 0.773052 -0.504458 13 6 0 2.402944 -0.749638 -0.525875 14 6 0 1.310772 -1.359131 0.284598 15 6 0 0.848243 -0.715286 1.428481 16 1 0 0.336796 1.226489 2.256150 17 1 0 1.140162 2.442350 0.214537 18 1 0 2.357616 1.170783 -1.553164 19 1 0 2.347470 -1.118033 -1.584745 20 1 0 1.166365 -2.445855 0.169018 21 1 0 0.352777 -1.282063 2.231475 22 1 0 3.371904 1.136238 -0.065048 23 1 0 3.381063 -1.121770 -0.109989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580014 0.8583531 0.6510519 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 468.6464416546 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) = -0.514929435223E-01 A.U. after 19 cycles Convg = 0.4373D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039125 0.000099336 -0.000006159 2 8 0.000114659 0.000016222 -0.000020422 3 6 -0.000058073 -0.000064643 0.000101545 4 6 0.000153328 0.000374432 -0.000263469 5 6 -0.000230023 -0.000648392 0.000185890 6 1 -0.000101623 0.000076798 -0.000031569 7 1 0.000143300 0.000043120 0.000038979 8 8 -0.000000659 -0.000014450 -0.000003881 9 8 -0.000097891 0.000038268 0.000001783 10 6 -0.000843965 -0.000723062 0.001044272 11 6 0.000498255 0.000922767 -0.001077632 12 6 0.000135642 -0.000082963 -0.000114950 13 6 0.000110565 0.000084711 0.000136881 14 6 -0.000918342 0.000811806 0.000763561 15 6 0.000785995 -0.001066471 -0.000863011 16 1 0.000088395 -0.000039251 0.000064873 17 1 0.000098134 0.000092245 -0.000070217 18 1 0.000031668 -0.000001013 -0.000024372 19 1 0.000007363 -0.000025626 0.000022722 20 1 0.000029989 0.000127665 0.000105913 21 1 0.000046589 -0.000018461 -0.000017158 22 1 -0.000030485 -0.000021455 0.000050855 23 1 -0.000001946 0.000018416 -0.000024433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077632 RMS 0.000383741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001419184 RMS 0.000175609 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 20 21 22 23 Eigenvalues --- -0.07266 -0.00373 0.00689 0.00870 0.01108 Eigenvalues --- 0.01183 0.01349 0.01444 0.01604 0.01973 Eigenvalues --- 0.02164 0.02494 0.02691 0.02862 0.03053 Eigenvalues --- 0.03474 0.03522 0.03785 0.03938 0.03992 Eigenvalues --- 0.04047 0.04140 0.04391 0.04446 0.04714 Eigenvalues --- 0.05933 0.07582 0.07906 0.08777 0.09775 Eigenvalues --- 0.09927 0.09964 0.11307 0.11866 0.14015 Eigenvalues --- 0.16167 0.16691 0.17088 0.21424 0.24090 Eigenvalues --- 0.29168 0.29558 0.30679 0.32004 0.32274 Eigenvalues --- 0.33095 0.33266 0.35336 0.36665 0.37469 Eigenvalues --- 0.38137 0.40306 0.40614 0.41166 0.41581 Eigenvalues --- 0.43056 0.44972 0.48248 0.60162 0.64142 Eigenvalues --- 0.83445 1.18848 1.196041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54131 0.53845 0.15427 -0.14584 -0.14446 D18 D45 D83 D57 D73 1 0.13784 0.13531 -0.13406 -0.13045 0.12755 RFO step: Lambda0=8.933256607D-09 Lambda=-3.75192358D-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)= 0.03150913 RMS(Int)= 0.00038929 Iteration 2 RMS(Cart)= 0.00055141 RMS(Int)= 0.00011037 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66237 0.00000 0.00000 0.00053 0.00057 2.66294 R2 2.81435 0.00005 0.00000 -0.00007 -0.00008 2.81427 R3 2.30653 0.00004 0.00000 0.00008 0.00008 2.30661 R4 2.66240 0.00001 0.00000 0.00027 0.00031 2.66271 R5 2.81410 -0.00006 0.00000 0.00034 0.00032 2.81442 R6 2.30659 0.00001 0.00000 -0.00024 -0.00024 2.30635 R7 2.66277 -0.00037 0.00000 -0.00574 -0.00586 2.65690 R8 2.06526 -0.00004 0.00000 0.00010 0.00010 2.06536 R9 4.08630 0.00008 0.00000 -0.00615 -0.00615 4.08015 R10 2.06540 0.00001 0.00000 -0.00071 -0.00071 2.06469 R11 4.08510 -0.00001 0.00000 0.00843 0.00839 4.09350 R12 2.63526 -0.00142 0.00000 -0.01782 -0.01775 2.61751 R13 2.64063 -0.00016 0.00000 -0.00031 -0.00022 2.64041 R14 2.07973 -0.00001 0.00000 0.00080 0.00080 2.08052 R15 2.81672 0.00003 0.00000 0.00116 0.00116 2.81788 R16 2.08320 -0.00010 0.00000 0.00009 0.00009 2.08330 R17 2.87776 0.00000 0.00000 0.00131 0.00129 2.87904 R18 2.12107 -0.00004 0.00000 0.00006 0.00006 2.12113 R19 2.12815 0.00000 0.00000 -0.00024 -0.00024 2.12790 R20 2.81638 -0.00006 0.00000 0.00022 0.00021 2.81659 R21 2.12121 0.00000 0.00000 -0.00048 -0.00048 2.12073 R22 2.12807 -0.00001 0.00000 0.00018 0.00018 2.12825 R23 2.63001 0.00128 0.00000 0.01713 0.01714 2.64715 R24 2.08314 0.00012 0.00000 -0.00007 -0.00007 2.08308 R25 2.08001 0.00002 0.00000 -0.00096 -0.00096 2.07904 A1 1.90306 -0.00001 0.00000 -0.00063 -0.00069 1.90237 A2 2.02818 0.00002 0.00000 0.00047 0.00050 2.02868 A3 2.35192 -0.00001 0.00000 0.00016 0.00019 2.35211 A4 1.88434 -0.00005 0.00000 -0.00028 -0.00028 1.88406 A5 1.90291 -0.00004 0.00000 -0.00127 -0.00132 1.90159 A6 2.02835 0.00002 0.00000 0.00035 0.00037 2.02872 A7 2.35189 0.00002 0.00000 0.00089 0.00092 2.35281 A8 1.86742 0.00012 0.00000 0.00155 0.00157 1.86899 A9 2.10376 -0.00002 0.00000 -0.00418 -0.00424 2.09952 A10 1.74120 -0.00011 0.00000 0.01218 0.01239 1.75359 A11 2.20240 -0.00012 0.00000 -0.00206 -0.00204 2.20036 A12 1.87881 0.00005 0.00000 -0.00375 -0.00420 1.87461 A13 1.54739 0.00008 0.00000 0.00147 0.00164 1.54904 A14 1.86702 -0.00001 0.00000 0.00065 0.00066 1.86769 A15 2.10246 -0.00004 0.00000 0.00393 0.00388 2.10633 A16 1.75137 0.00002 0.00000 -0.02334 -0.02310 1.72827 A17 2.20070 0.00007 0.00000 0.00126 0.00126 2.20196 A18 1.87616 0.00000 0.00000 0.00582 0.00532 1.88148 A19 1.54741 -0.00007 0.00000 0.00401 0.00419 1.55160 A20 2.06294 0.00024 0.00000 0.00206 0.00198 2.06491 A21 2.10697 -0.00015 0.00000 0.00016 0.00020 2.10717 A22 2.10019 -0.00008 0.00000 -0.00206 -0.00203 2.09816 A23 1.68952 0.00012 0.00000 -0.00073 -0.00077 1.68874 A24 1.65425 -0.00004 0.00000 -0.00067 -0.00081 1.65344 A25 1.71068 0.00002 0.00000 -0.00145 -0.00131 1.70937 A26 2.09176 0.00019 0.00000 0.00754 0.00748 2.09924 A27 2.09479 -0.00020 0.00000 -0.00329 -0.00327 2.09152 A28 2.02961 -0.00003 0.00000 -0.00309 -0.00304 2.02657 A29 1.98169 0.00013 0.00000 0.00192 0.00158 1.98327 A30 1.92195 0.00000 0.00000 -0.00325 -0.00313 1.91882 A31 1.87481 -0.00007 0.00000 0.00207 0.00216 1.87697 A32 1.91902 -0.00010 0.00000 0.00068 0.00074 1.91977 A33 1.90358 0.00003 0.00000 -0.00131 -0.00117 1.90241 A34 1.85811 0.00000 0.00000 -0.00021 -0.00026 1.85785 A35 1.98251 -0.00019 0.00000 -0.00194 -0.00230 1.98021 A36 1.91915 0.00006 0.00000 0.00003 0.00012 1.91927 A37 1.90341 0.00005 0.00000 -0.00023 -0.00011 1.90330 A38 1.92043 0.00004 0.00000 0.00373 0.00384 1.92427 A39 1.87605 0.00008 0.00000 -0.00264 -0.00253 1.87352 A40 1.85756 -0.00003 0.00000 0.00114 0.00109 1.85864 A41 1.65537 0.00014 0.00000 -0.00303 -0.00307 1.65230 A42 1.68540 -0.00014 0.00000 0.00987 0.00973 1.69513 A43 1.71019 0.00004 0.00000 -0.00492 -0.00476 1.70542 A44 2.09591 -0.00024 0.00000 -0.01199 -0.01205 2.08386 A45 2.02878 -0.00003 0.00000 0.00714 0.00717 2.03595 A46 2.09289 0.00025 0.00000 0.00391 0.00396 2.09685 A47 2.06356 -0.00021 0.00000 -0.00130 -0.00146 2.06210 A48 2.09988 0.00006 0.00000 0.00109 0.00114 2.10102 A49 2.10714 0.00014 0.00000 -0.00122 -0.00116 2.10598 D1 0.00507 0.00003 0.00000 0.00637 0.00627 0.01133 D2 -3.12970 0.00004 0.00000 0.00603 0.00589 -3.12382 D3 -0.00099 -0.00001 0.00000 -0.01140 -0.01134 -0.01233 D4 -2.67804 -0.00008 0.00000 -0.02271 -0.02273 -2.70077 D5 1.95447 -0.00001 0.00000 -0.01424 -0.01453 1.93994 D6 3.13198 -0.00002 0.00000 -0.01097 -0.01086 3.12112 D7 0.45493 -0.00009 0.00000 -0.02227 -0.02225 0.43268 D8 -1.19575 -0.00001 0.00000 -0.01380 -0.01405 -1.20980 D9 -0.00710 -0.00004 0.00000 0.00080 0.00089 -0.00621 D10 3.12652 -0.00004 0.00000 -0.00185 -0.00172 3.12480 D11 0.00649 0.00004 0.00000 -0.00798 -0.00803 -0.00154 D12 2.69048 -0.00003 0.00000 -0.01741 -0.01739 2.67310 D13 -1.94790 -0.00001 0.00000 -0.00923 -0.00893 -1.95683 D14 -3.12503 0.00003 0.00000 -0.00461 -0.00472 -3.12975 D15 -0.44104 -0.00004 0.00000 -0.01405 -0.01408 -0.45511 D16 1.20376 -0.00002 0.00000 -0.00586 -0.00562 1.19814 D17 -0.00325 -0.00001 0.00000 0.01145 0.01145 0.00820 D18 2.64009 0.00002 0.00000 0.02449 0.02454 2.66463 D19 -1.87151 -0.00004 0.00000 0.03509 0.03502 -1.83648 D20 -2.65388 0.00001 0.00000 0.02221 0.02216 -2.63172 D21 -0.01054 0.00005 0.00000 0.03525 0.03525 0.02471 D22 1.76105 -0.00001 0.00000 0.04585 0.04573 1.80678 D23 1.85479 -0.00007 0.00000 0.02429 0.02435 1.87914 D24 -1.78505 -0.00004 0.00000 0.03733 0.03744 -1.74761 D25 -0.01346 -0.00009 0.00000 0.04792 0.04792 0.03446 D26 0.95369 -0.00012 0.00000 -0.03983 -0.03984 0.91385 D27 3.06313 0.00009 0.00000 -0.03238 -0.03248 3.03065 D28 -1.17059 0.00005 0.00000 -0.03592 -0.03597 -1.20656 D29 -0.99179 -0.00022 0.00000 -0.04535 -0.04531 -1.03710 D30 1.11766 -0.00001 0.00000 -0.03790 -0.03796 1.07969 D31 -3.11607 -0.00005 0.00000 -0.04144 -0.04145 3.12567 D32 3.06161 -0.00013 0.00000 -0.04290 -0.04285 3.01876 D33 -1.11213 0.00008 0.00000 -0.03545 -0.03550 -1.14763 D34 0.93733 0.00004 0.00000 -0.03899 -0.03898 0.89834 D35 -3.04425 -0.00002 0.00000 -0.03242 -0.03231 -3.07657 D36 -0.93106 -0.00026 0.00000 -0.04356 -0.04356 -0.97462 D37 1.19018 -0.00003 0.00000 -0.03829 -0.03825 1.15193 D38 -1.09587 -0.00002 0.00000 -0.03944 -0.03939 -1.13526 D39 1.01733 -0.00026 0.00000 -0.05058 -0.05064 0.96669 D40 3.13856 -0.00002 0.00000 -0.04531 -0.04533 3.09323 D41 1.13154 0.00004 0.00000 -0.03533 -0.03526 1.09628 D42 -3.03845 -0.00021 0.00000 -0.04647 -0.04651 -3.08496 D43 -0.91722 0.00003 0.00000 -0.04119 -0.04120 -0.95841 D44 1.14788 0.00002 0.00000 0.00803 0.00782 1.15570 D45 -0.58891 -0.00005 0.00000 0.00762 0.00761 -0.58130 D46 2.95189 0.00006 0.00000 0.00501 0.00494 2.95684 D47 -1.82115 -0.00005 0.00000 0.00716 0.00701 -1.81414 D48 2.72524 -0.00012 0.00000 0.00674 0.00681 2.73204 D49 -0.01714 -0.00001 0.00000 0.00414 0.00414 -0.01300 D50 0.00017 -0.00007 0.00000 -0.00074 -0.00076 -0.00059 D51 -2.97277 -0.00003 0.00000 0.00886 0.00894 -2.96383 D52 2.96991 -0.00001 0.00000 0.00036 0.00026 2.97017 D53 -0.00303 0.00004 0.00000 0.00996 0.00997 0.00693 D54 -1.18763 0.00002 0.00000 -0.03107 -0.03092 -1.21854 D55 0.97275 -0.00001 0.00000 -0.03127 -0.03119 0.94156 D56 2.98940 -0.00005 0.00000 -0.03206 -0.03193 2.95746 D57 0.56928 0.00018 0.00000 -0.03087 -0.03086 0.53841 D58 2.72965 0.00015 0.00000 -0.03106 -0.03114 2.69852 D59 -1.53688 0.00011 0.00000 -0.03186 -0.03188 -1.56877 D60 -2.95710 0.00003 0.00000 -0.02851 -0.02846 -2.98556 D61 -0.79673 0.00000 0.00000 -0.02871 -0.02873 -0.82546 D62 1.21992 -0.00004 0.00000 -0.02950 -0.02948 1.19044 D63 -0.01155 0.00007 0.00000 0.04724 0.04725 0.03570 D64 2.14912 0.00002 0.00000 0.05075 0.05071 2.19983 D65 -2.10341 0.00005 0.00000 0.05201 0.05202 -2.05139 D66 -2.17352 0.00005 0.00000 0.04958 0.04963 -2.12388 D67 -0.01285 0.00000 0.00000 0.05309 0.05309 0.04024 D68 2.01781 0.00003 0.00000 0.05434 0.05440 2.07221 D69 2.07832 0.00008 0.00000 0.05020 0.05020 2.12852 D70 -2.04419 0.00004 0.00000 0.05371 0.05366 -1.99054 D71 -0.01353 0.00007 0.00000 0.05497 0.05497 0.04144 D72 1.20170 -0.00007 0.00000 -0.03062 -0.03078 1.17092 D73 -0.55187 0.00006 0.00000 -0.03802 -0.03798 -0.58986 D74 2.97105 0.00005 0.00000 -0.03642 -0.03646 2.93458 D75 -0.95828 -0.00004 0.00000 -0.03211 -0.03220 -0.99048 D76 -2.71185 0.00009 0.00000 -0.03952 -0.03941 -2.75126 D77 0.81107 0.00008 0.00000 -0.03792 -0.03789 0.77318 D78 -2.97417 -0.00007 0.00000 -0.03395 -0.03409 -3.00826 D79 1.55545 0.00006 0.00000 -0.04136 -0.04130 1.51415 D80 -1.20482 0.00005 0.00000 -0.03976 -0.03978 -1.24460 D81 -1.15341 0.00007 0.00000 0.01565 0.01590 -1.13751 D82 1.81880 0.00002 0.00000 0.00624 0.00640 1.82520 D83 0.58311 0.00010 0.00000 0.01551 0.01551 0.59862 D84 -2.72786 0.00005 0.00000 0.00610 0.00601 -2.72185 D85 -2.95380 0.00004 0.00000 0.01437 0.01446 -2.93934 D86 0.01841 -0.00001 0.00000 0.00496 0.00496 0.02337 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.113386 0.001800 NO RMS Displacement 0.031497 0.001200 NO Predicted change in Energy=-2.685324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105724 1.135669 -1.509304 2 8 0 -1.151755 0.005275 -2.349447 3 6 0 -1.076224 -1.143213 -1.536627 4 6 0 -0.968745 -0.721555 -0.112284 5 6 0 -0.979739 0.684278 -0.095717 6 1 0 -1.326898 -1.377333 0.685341 7 1 0 -1.327444 1.316673 0.724603 8 8 0 -1.122226 -2.217204 -2.114530 9 8 0 -1.180772 2.221691 -2.061392 10 6 0 1.657815 -0.720688 -0.733081 11 6 0 1.045850 -1.357048 0.334213 12 6 0 1.071244 -0.740881 1.691876 13 6 0 1.096061 0.782297 1.670929 14 6 0 1.041270 1.357750 0.297113 15 6 0 1.659824 0.676315 -0.758967 16 1 0 1.986813 -1.291673 -1.615047 17 1 0 0.873690 -2.445367 0.298398 18 1 0 0.194694 -1.102227 2.292705 19 1 0 0.256685 1.187857 2.295743 20 1 0 0.853355 2.441334 0.222045 21 1 0 1.983454 1.215610 -1.661642 22 1 0 1.994058 -1.115373 2.217356 23 1 0 2.051448 1.140978 2.147327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409167 0.000000 3 C 2.279237 1.409045 0.000000 4 C 2.328027 2.359379 1.489328 0.000000 5 C 1.489246 2.360071 2.329217 1.405973 0.000000 6 H 3.343735 3.339494 2.248285 1.092943 2.231773 7 H 2.252169 3.346703 3.350718 2.232357 1.092588 8 O 3.407100 2.235055 1.220469 2.503899 3.537585 9 O 1.220605 2.235245 3.407182 3.536477 2.503583 10 C 3.418440 3.321648 2.880830 2.698927 3.055627 11 C 3.773787 3.726583 2.837070 2.159122 2.907725 12 C 4.302113 4.672340 3.898297 2.723402 3.071334 13 C 3.884149 4.671174 4.326063 3.115260 2.727561 14 C 2.814613 3.693620 3.755156 2.920835 2.166185 15 C 2.902114 3.299227 3.376595 3.046573 2.721627 16 H 3.932805 3.474481 3.067635 3.364320 3.874684 17 H 4.473219 4.137531 2.977430 2.556317 3.658580 18 H 4.599406 4.958736 4.034934 2.698606 3.205535 19 H 4.041939 4.995998 4.679487 3.308494 2.738872 20 H 2.922383 4.070310 4.434544 3.665472 2.558994 21 H 3.093964 3.430382 3.865398 3.855982 3.393368 22 H 5.344515 5.657534 4.849722 3.789528 4.175227 23 H 4.831015 5.636604 5.345220 4.206713 3.798409 6 7 8 9 10 6 H 0.000000 7 H 2.694292 0.000000 8 O 2.930281 4.537739 0.000000 9 O 4.529775 2.932974 4.439599 0.000000 10 C 3.369215 3.897109 3.446243 4.298789 0.000000 11 C 2.398674 3.596348 3.381829 4.848107 1.385125 12 C 2.677549 3.304973 4.634605 5.285397 2.494973 13 C 3.392066 2.656024 5.314838 4.602830 2.890294 14 C 3.638629 2.407331 4.824628 3.353567 2.400278 15 C 3.901794 3.396293 4.236721 3.486185 1.397244 16 H 4.034823 4.823042 3.282105 4.751478 1.100966 17 H 2.476491 4.379451 3.139739 5.618795 2.157155 18 H 2.230369 3.259896 4.732987 5.647875 3.382554 19 H 3.417796 2.234847 5.739891 4.703161 3.844410 20 H 4.421579 2.504659 5.573552 3.065942 3.399677 21 H 4.815611 4.082454 4.651298 3.344297 2.171985 22 H 3.666667 4.378988 5.448899 6.286750 2.995650 23 H 4.460102 3.670412 6.285938 5.415579 3.452173 11 12 13 14 15 11 C 0.000000 12 C 1.491159 0.000000 13 C 2.523119 1.523524 0.000000 14 C 2.715055 2.520022 1.490476 0.000000 15 C 2.388843 2.891625 2.496689 1.400809 0.000000 16 H 2.165479 3.475252 3.986532 3.401448 2.170892 17 H 1.102434 2.210448 3.514414 3.806808 3.388351 18 H 2.150602 1.122455 2.179564 3.278805 3.823939 19 H 3.308614 2.179034 1.122240 2.153825 3.400254 20 H 3.804910 3.512031 2.215981 1.102316 2.174412 21 H 3.388378 3.988241 3.475810 2.178218 1.100181 22 H 2.122201 1.126038 2.169363 3.272839 3.490037 23 H 3.246343 2.170168 1.126220 2.119136 2.969145 16 17 18 19 20 16 H 0.000000 17 H 2.496262 0.000000 18 H 4.303267 2.498463 0.000000 19 H 4.943247 4.191706 2.290925 0.000000 20 H 4.312189 4.887340 4.156716 2.495485 0.000000 21 H 2.507718 4.298382 4.920253 4.317800 2.515511 22 H 3.836464 2.589693 1.800989 2.886084 4.234694 23 H 4.480784 4.203275 2.915585 1.801499 2.614012 21 22 23 21 H 0.000000 22 H 4.525508 0.000000 23 H 3.810307 2.258167 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 1.460288 1.145863 -0.244011 2 8 0 2.151660 0.009065 0.220150 3 6 0 1.468842 -1.133357 -0.242492 4 6 0 0.282006 -0.701058 -1.031565 5 6 0 0.272500 0.704875 -1.026663 6 1 0 -0.121853 -1.344582 -1.817249 7 1 0 -0.158664 1.349378 -1.796378 8 8 0 1.953971 -2.211498 0.060505 9 8 0 1.938043 2.228071 0.056743 10 6 0 -0.854240 -0.744262 1.416145 11 6 0 -1.313133 -1.362303 0.264618 12 6 0 -2.397263 -0.734888 -0.544437 13 6 0 -2.399704 0.787521 -0.486217 14 6 0 -1.287486 1.351847 0.329886 15 6 0 -0.838402 0.652284 1.457362 16 1 0 -0.363204 -1.327621 2.210313 17 1 0 -1.175990 -2.448234 0.133073 18 1 0 -2.326598 -1.078079 -1.610801 19 1 0 -2.372667 1.210783 -1.525226 20 1 0 -1.114824 2.437395 0.246975 21 1 0 -0.330364 1.178945 2.278901 22 1 0 -3.379985 -1.118395 -0.150557 23 1 0 -3.365705 1.136176 -0.023991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568912 0.8598502 0.6521975 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 468.7488011630 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) = -0.513074091170E-01 A.U. after 18 cycles Convg = 0.6779D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186177 0.000166688 -0.000020668 2 8 0.000044462 -0.000000616 -0.000046403 3 6 -0.000453511 0.000234936 -0.000414992 4 6 -0.000707882 -0.002163431 0.000564743 5 6 0.000206647 0.002212464 -0.000972448 6 1 0.000307476 -0.000255820 0.000291407 7 1 0.000005295 0.000210309 0.000020175 8 8 0.000067496 -0.000022888 -0.000013755 9 8 -0.000024877 -0.000072181 0.000010726 10 6 0.003658205 0.004611260 -0.006084425 11 6 -0.003222937 -0.004592799 0.006996035 12 6 0.000136250 0.000111468 0.000197772 13 6 0.000054760 -0.000111420 -0.000492903 14 6 0.003533413 -0.005054303 -0.005846756 15 6 -0.004432237 0.005260661 0.005462860 16 1 0.000244734 0.000089292 -0.000200079 17 1 -0.000192058 -0.000411571 0.000335968 18 1 0.000028502 0.000108700 0.000121011 19 1 -0.000010957 -0.000007441 -0.000115208 20 1 0.000507915 -0.000475110 -0.000017896 21 1 0.000151631 0.000169430 0.000169776 22 1 -0.000023114 -0.000037431 -0.000080419 23 1 -0.000065391 0.000029804 0.000135480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996035 RMS 0.002136797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007752566 RMS 0.000977665 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 12 13 14 15 16 17 19 20 21 22 23 24 Eigenvalues --- -0.07292 -0.00896 0.00272 0.00677 0.00841 Eigenvalues --- 0.01061 0.01206 0.01424 0.01483 0.01962 Eigenvalues --- 0.02162 0.02504 0.02702 0.02996 0.03067 Eigenvalues --- 0.03453 0.03554 0.03771 0.03866 0.03943 Eigenvalues --- 0.04052 0.04145 0.04378 0.04494 0.04769 Eigenvalues --- 0.05896 0.07607 0.07935 0.08778 0.09774 Eigenvalues --- 0.09924 0.10045 0.11309 0.12089 0.14062 Eigenvalues --- 0.16174 0.16705 0.17098 0.21527 0.24202 Eigenvalues --- 0.29549 0.30220 0.31380 0.32276 0.33079 Eigenvalues --- 0.33256 0.34315 0.36118 0.36671 0.37468 Eigenvalues --- 0.39837 0.40306 0.40624 0.41166 0.41800 Eigenvalues --- 0.43388 0.44983 0.48262 0.60229 0.64173 Eigenvalues --- 0.83447 1.18848 1.196051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D20 1 0.54522 0.53224 0.14998 -0.14657 -0.14566 D83 D73 D45 D57 D15 1 -0.14411 0.13741 0.13728 -0.13176 0.12887 RFO step: Lambda0=1.046128703D-06 Lambda=-9.10488331D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02574634 RMS(Int)= 0.00047207 Iteration 2 RMS(Cart)= 0.00060343 RMS(Int)= 0.00014450 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66294 0.00015 0.00000 -0.00182 -0.00196 2.66098 R2 2.81427 -0.00011 0.00000 -0.00032 -0.00025 2.81402 R3 2.30661 -0.00007 0.00000 0.00022 0.00022 2.30683 R4 2.66271 0.00026 0.00000 0.00212 0.00196 2.66467 R5 2.81442 0.00042 0.00000 -0.00131 -0.00128 2.81314 R6 2.30635 0.00002 0.00000 0.00040 0.00040 2.30676 R7 2.65690 0.00186 0.00000 0.00714 0.00733 2.66423 R8 2.06536 0.00027 0.00000 -0.00334 -0.00334 2.06202 R9 4.08015 0.00022 0.00000 0.03194 0.03184 4.11199 R10 2.06469 0.00014 0.00000 -0.00061 -0.00061 2.06408 R11 4.09350 0.00011 0.00000 -0.03392 -0.03381 4.05968 R12 2.61751 0.00775 0.00000 0.03519 0.03531 2.65281 R13 2.64041 0.00022 0.00000 -0.00246 -0.00232 2.63808 R14 2.08052 0.00019 0.00000 -0.00049 -0.00049 2.08004 R15 2.81788 -0.00058 0.00000 -0.00858 -0.00853 2.80936 R16 2.08330 0.00043 0.00000 -0.00316 -0.00316 2.08014 R17 2.87904 0.00000 0.00000 0.00656 0.00641 2.88546 R18 2.12113 0.00001 0.00000 -0.00108 -0.00108 2.12005 R19 2.12790 -0.00004 0.00000 0.00213 0.00213 2.13003 R20 2.81659 0.00045 0.00000 0.00523 0.00505 2.82164 R21 2.12073 -0.00006 0.00000 -0.00171 -0.00171 2.11901 R22 2.12825 0.00001 0.00000 0.00244 0.00244 2.13068 R23 2.64715 -0.00760 0.00000 -0.02749 -0.02747 2.61967 R24 2.08308 -0.00055 0.00000 0.00120 0.00120 2.08428 R25 2.07904 -0.00001 0.00000 0.00156 0.00156 2.08060 A1 1.90237 -0.00013 0.00000 -0.00206 -0.00198 1.90039 A2 2.02868 0.00004 0.00000 0.00214 0.00210 2.03078 A3 2.35211 0.00010 0.00000 -0.00010 -0.00015 2.35196 A4 1.88406 0.00036 0.00000 0.00160 0.00141 1.88547 A5 1.90159 0.00016 0.00000 0.00205 0.00207 1.90366 A6 2.02872 -0.00007 0.00000 -0.00318 -0.00321 2.02552 A7 2.35281 -0.00008 0.00000 0.00122 0.00120 2.35400 A8 1.86899 -0.00065 0.00000 -0.00463 -0.00489 1.86411 A9 2.09952 0.00019 0.00000 0.00763 0.00756 2.10707 A10 1.75359 0.00096 0.00000 -0.03340 -0.03356 1.72003 A11 2.20036 0.00051 0.00000 0.00919 0.00920 2.20955 A12 1.87461 -0.00054 0.00000 -0.00469 -0.00498 1.86963 A13 1.54904 -0.00036 0.00000 0.01126 0.01143 1.56047 A14 1.86769 0.00026 0.00000 0.00307 0.00292 1.87060 A15 2.10633 0.00001 0.00000 0.00090 0.00047 2.10680 A16 1.72827 -0.00027 0.00000 -0.03731 -0.03736 1.69091 A17 2.20196 -0.00030 0.00000 0.01177 0.01175 2.21371 A18 1.88148 0.00010 0.00000 0.00237 0.00232 1.88380 A19 1.55160 0.00017 0.00000 -0.00048 -0.00051 1.55109 A20 2.06491 -0.00122 0.00000 -0.00083 -0.00100 2.06391 A21 2.10717 0.00084 0.00000 -0.00458 -0.00470 2.10247 A22 2.09816 0.00037 0.00000 0.00054 0.00038 2.09854 A23 1.68874 -0.00086 0.00000 0.00775 0.00753 1.69627 A24 1.65344 0.00074 0.00000 -0.00686 -0.00662 1.64682 A25 1.70937 -0.00006 0.00000 -0.04475 -0.04447 1.66490 A26 2.09924 -0.00120 0.00000 -0.01059 -0.01067 2.08857 A27 2.09152 0.00108 0.00000 0.00454 0.00427 2.09579 A28 2.02657 0.00019 0.00000 0.02254 0.02192 2.04849 A29 1.98327 -0.00087 0.00000 -0.00631 -0.00628 1.97699 A30 1.91882 0.00012 0.00000 0.00402 0.00398 1.92280 A31 1.87697 0.00047 0.00000 -0.00173 -0.00188 1.87510 A32 1.91977 0.00046 0.00000 0.01331 0.01326 1.93303 A33 1.90241 0.00000 0.00000 -0.01289 -0.01291 1.88949 A34 1.85785 -0.00014 0.00000 0.00363 0.00370 1.86154 A35 1.98021 0.00103 0.00000 0.00353 0.00327 1.98348 A36 1.91927 -0.00046 0.00000 0.00808 0.00798 1.92725 A37 1.90330 -0.00013 0.00000 -0.01150 -0.01139 1.89192 A38 1.92427 -0.00012 0.00000 0.00925 0.00923 1.93350 A39 1.87352 -0.00051 0.00000 -0.00748 -0.00745 1.86607 A40 1.85864 0.00014 0.00000 -0.00304 -0.00301 1.85563 A41 1.65230 -0.00046 0.00000 0.00216 0.00237 1.65467 A42 1.69513 0.00086 0.00000 0.04158 0.04170 1.73683 A43 1.70542 -0.00008 0.00000 -0.03780 -0.03803 1.66740 A44 2.08386 0.00109 0.00000 -0.01293 -0.01331 2.07055 A45 2.03595 -0.00014 0.00000 -0.00307 -0.00324 2.03272 A46 2.09685 -0.00108 0.00000 0.01312 0.01361 2.11047 A47 2.06210 0.00125 0.00000 0.00006 -0.00019 2.06191 A48 2.10102 -0.00039 0.00000 -0.00272 -0.00276 2.09826 A49 2.10598 -0.00078 0.00000 -0.00221 -0.00232 2.10366 D1 0.01133 -0.00002 0.00000 -0.01483 -0.01479 -0.00346 D2 -3.12382 0.00004 0.00000 -0.01173 -0.01168 -3.13550 D3 -0.01233 0.00000 0.00000 -0.00432 -0.00435 -0.01667 D4 -2.70077 0.00012 0.00000 -0.03853 -0.03851 -2.73928 D5 1.93994 0.00008 0.00000 -0.01552 -0.01546 1.92448 D6 3.12112 -0.00007 0.00000 -0.00823 -0.00826 3.11286 D7 0.43268 0.00005 0.00000 -0.04244 -0.04242 0.39026 D8 -1.20980 0.00001 0.00000 -0.01943 -0.01937 -1.22917 D9 -0.00621 0.00004 0.00000 0.02763 0.02768 0.02147 D10 3.12480 0.00017 0.00000 0.03507 0.03512 -3.12327 D11 -0.00154 -0.00004 0.00000 -0.03044 -0.03038 -0.03192 D12 2.67310 0.00018 0.00000 -0.00523 -0.00514 2.66796 D13 -1.95683 0.00037 0.00000 -0.01023 -0.01030 -1.96713 D14 -3.12975 -0.00020 0.00000 -0.03981 -0.03977 3.11366 D15 -0.45511 0.00001 0.00000 -0.01461 -0.01453 -0.46965 D16 1.19814 0.00021 0.00000 -0.01961 -0.01970 1.17845 D17 0.00820 0.00003 0.00000 0.02057 0.02055 0.02875 D18 2.66463 0.00001 0.00000 0.05335 0.05342 2.71805 D19 -1.83648 0.00018 0.00000 0.06035 0.06044 -1.77604 D20 -2.63172 -0.00007 0.00000 -0.00563 -0.00569 -2.63740 D21 0.02471 -0.00008 0.00000 0.02715 0.02718 0.05189 D22 1.80678 0.00009 0.00000 0.03416 0.03420 1.84098 D23 1.87914 0.00061 0.00000 -0.02105 -0.02117 1.85798 D24 -1.74761 0.00059 0.00000 0.01173 0.01170 -1.73591 D25 0.03446 0.00076 0.00000 0.01874 0.01872 0.05318 D26 0.91385 0.00063 0.00000 -0.01725 -0.01702 0.89684 D27 3.03065 -0.00060 0.00000 -0.02805 -0.02792 3.00273 D28 -1.20656 -0.00027 0.00000 -0.01374 -0.01346 -1.22002 D29 -1.03710 0.00113 0.00000 0.00310 0.00317 -1.03393 D30 1.07969 -0.00010 0.00000 -0.00771 -0.00773 1.07196 D31 3.12567 0.00022 0.00000 0.00661 0.00673 3.13240 D32 3.01876 0.00083 0.00000 -0.00999 -0.00993 3.00883 D33 -1.14763 -0.00040 0.00000 -0.02080 -0.02084 -1.16847 D34 0.89834 -0.00007 0.00000 -0.00648 -0.00638 0.89197 D35 -3.07657 -0.00016 0.00000 -0.00143 -0.00156 -3.07813 D36 -0.97462 0.00101 0.00000 -0.00723 -0.00715 -0.98177 D37 1.15193 0.00008 0.00000 0.00747 0.00718 1.15910 D38 -1.13526 0.00005 0.00000 -0.01253 -0.01265 -1.14791 D39 0.96669 0.00122 0.00000 -0.01834 -0.01824 0.94845 D40 3.09323 0.00029 0.00000 -0.00364 -0.00392 3.08932 D41 1.09628 -0.00018 0.00000 0.00046 0.00032 1.09660 D42 -3.08496 0.00099 0.00000 -0.00535 -0.00527 -3.09023 D43 -0.95841 0.00006 0.00000 0.00935 0.00905 -0.94936 D44 1.15570 0.00009 0.00000 -0.01204 -0.01196 1.14374 D45 -0.58130 0.00001 0.00000 -0.00638 -0.00640 -0.58771 D46 2.95684 -0.00023 0.00000 -0.05894 -0.05876 2.89808 D47 -1.81414 0.00012 0.00000 0.01999 0.01993 -1.79422 D48 2.73204 0.00004 0.00000 0.02564 0.02549 2.75753 D49 -0.01300 -0.00020 0.00000 -0.02692 -0.02687 -0.03988 D50 -0.00059 0.00025 0.00000 -0.01552 -0.01559 -0.01617 D51 -2.96383 -0.00016 0.00000 0.01519 0.01502 -2.94880 D52 2.97017 0.00027 0.00000 -0.04790 -0.04792 2.92225 D53 0.00693 -0.00014 0.00000 -0.01718 -0.01731 -0.01038 D54 -1.21854 0.00004 0.00000 -0.00781 -0.00777 -1.22631 D55 0.94156 0.00011 0.00000 0.00815 0.00812 0.94968 D56 2.95746 0.00026 0.00000 0.01359 0.01356 2.97102 D57 0.53841 -0.00075 0.00000 -0.00496 -0.00497 0.53344 D58 2.69852 -0.00069 0.00000 0.01100 0.01092 2.70944 D59 -1.56877 -0.00053 0.00000 0.01645 0.01635 -1.55242 D60 -2.98556 -0.00030 0.00000 0.04213 0.04238 -2.94318 D61 -0.82546 -0.00024 0.00000 0.05809 0.05827 -0.76719 D62 1.19044 -0.00009 0.00000 0.06354 0.06370 1.25415 D63 0.03570 -0.00040 0.00000 0.02471 0.02466 0.06037 D64 2.19983 -0.00016 0.00000 0.04563 0.04556 2.24539 D65 -2.05139 -0.00033 0.00000 0.03990 0.03983 -2.01156 D66 -2.12388 -0.00028 0.00000 0.01380 0.01380 -2.11008 D67 0.04024 -0.00003 0.00000 0.03472 0.03470 0.07494 D68 2.07221 -0.00020 0.00000 0.02899 0.02897 2.10118 D69 2.12852 -0.00037 0.00000 0.00935 0.00943 2.13795 D70 -1.99054 -0.00013 0.00000 0.03027 0.03032 -1.96021 D71 0.04144 -0.00030 0.00000 0.02454 0.02459 0.06603 D72 1.17092 0.00030 0.00000 -0.00322 -0.00332 1.16760 D73 -0.58986 -0.00063 0.00000 -0.05040 -0.05043 -0.64028 D74 2.93458 -0.00005 0.00000 -0.04548 -0.04564 2.88894 D75 -0.99048 0.00024 0.00000 -0.02355 -0.02360 -1.01408 D76 -2.75126 -0.00069 0.00000 -0.07073 -0.07071 -2.82196 D77 0.77318 -0.00011 0.00000 -0.06582 -0.06592 0.70726 D78 -3.00826 0.00042 0.00000 -0.02060 -0.02063 -3.02890 D79 1.51415 -0.00051 0.00000 -0.06778 -0.06774 1.44640 D80 -1.24460 0.00007 0.00000 -0.06286 -0.06296 -1.30755 D81 -1.13751 -0.00041 0.00000 0.01750 0.01749 -1.12002 D82 1.82520 0.00005 0.00000 -0.01336 -0.01326 1.81194 D83 0.59862 -0.00019 0.00000 0.04179 0.04157 0.64019 D84 -2.72185 0.00026 0.00000 0.01093 0.01081 -2.71104 D85 -2.93934 -0.00056 0.00000 0.03284 0.03247 -2.90686 D86 0.02337 -0.00011 0.00000 0.00199 0.00172 0.02509 Item Value Threshold Converged? Maximum Force 0.007753 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.156320 0.001800 NO RMS Displacement 0.025828 0.001200 NO Predicted change in Energy=-8.747530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093176 1.142889 -1.490582 2 8 0 -1.122916 0.017217 -2.336048 3 6 0 -1.045091 -1.136681 -1.529329 4 6 0 -0.991864 -0.727522 -0.099000 5 6 0 -0.996395 0.682163 -0.077846 6 1 0 -1.360613 -1.391101 0.684804 7 1 0 -1.326982 1.323718 0.742009 8 8 0 -1.039505 -2.204705 -2.120398 9 8 0 -1.159388 2.232662 -2.036632 10 6 0 1.667323 -0.721088 -0.730484 11 6 0 1.039551 -1.368359 0.345445 12 6 0 1.062342 -0.743966 1.694420 13 6 0 1.096061 0.782003 1.652413 14 6 0 1.016973 1.344970 0.271722 15 6 0 1.660703 0.674660 -0.756890 16 1 0 1.980151 -1.290821 -1.618798 17 1 0 0.822443 -2.446087 0.290249 18 1 0 0.192001 -1.105783 2.302875 19 1 0 0.288972 1.209287 2.303124 20 1 0 0.789967 2.421364 0.192029 21 1 0 1.977726 1.213302 -1.663298 22 1 0 1.993891 -1.103551 2.217315 23 1 0 2.074563 1.128592 2.092511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408132 0.000000 3 C 2.280406 1.410083 0.000000 4 C 2.333495 2.361397 1.488652 0.000000 5 C 1.489113 2.357464 2.327524 1.409851 0.000000 6 H 3.350363 3.341468 2.250926 1.091175 2.238910 7 H 2.252072 3.350078 3.360358 2.242138 1.092265 8 O 3.406748 2.233920 1.220683 2.504074 3.536649 9 O 1.220722 2.235885 3.409237 3.541917 2.503489 10 C 3.416506 3.302781 2.857982 2.733147 3.080657 11 C 3.771722 3.713016 2.813216 2.175972 2.920427 12 C 4.283774 4.647518 3.871441 2.726975 3.068089 13 C 3.847261 4.627805 4.288282 3.115372 2.717009 14 C 2.756679 3.625261 3.695198 2.909997 2.148292 15 C 2.888147 3.267186 3.346482 3.071652 2.742504 16 H 3.922336 3.443027 3.030487 3.385257 3.889348 17 H 4.440913 4.092643 2.917720 2.529168 3.637254 18 H 4.593313 4.950731 4.027050 2.704371 3.205755 19 H 4.038186 4.993633 4.687322 3.340953 2.756637 20 H 2.830531 3.978721 4.357774 3.629752 2.507736 21 H 3.076561 3.390751 3.831160 3.877150 3.411915 22 H 5.322121 5.630605 4.824297 3.797558 4.171133 23 H 4.782607 5.574151 5.289747 4.201292 3.786889 6 7 8 9 10 6 H 0.000000 7 H 2.715630 0.000000 8 O 2.938404 4.552558 0.000000 9 O 4.536339 2.928330 4.439777 0.000000 10 C 3.408865 3.913481 3.385247 4.291965 0.000000 11 C 2.424144 3.606248 3.332016 4.845305 1.403809 12 C 2.703484 3.300193 4.593948 5.264708 2.499337 13 C 3.419634 2.644509 5.264519 4.560759 2.874686 14 C 3.648238 2.390763 4.748845 3.294396 2.386623 15 C 3.933727 3.405031 4.176245 3.466702 1.396014 16 H 4.059230 4.831806 3.194544 4.737744 1.100708 17 H 2.456502 4.362974 3.055541 5.588625 2.175164 18 H 2.260568 3.262834 4.721183 5.639396 3.394971 19 H 3.478809 2.249773 5.743495 4.688126 3.850841 20 H 4.404851 2.447198 5.485872 2.966905 3.390544 21 H 4.841592 4.088862 4.582073 3.319632 2.169875 22 H 3.699185 4.369938 5.406457 6.258558 2.990391 23 H 4.486750 3.665029 6.209419 5.359779 3.399479 11 12 13 14 15 11 C 0.000000 12 C 1.486648 0.000000 13 C 2.517025 1.526919 0.000000 14 C 2.714425 2.527802 1.493150 0.000000 15 C 2.403103 2.894729 2.476911 1.386271 0.000000 16 H 2.179218 3.481212 3.972284 3.383663 2.169804 17 H 1.100763 2.219564 3.514388 3.796090 3.396800 18 H 2.149144 1.121884 2.191839 3.288214 3.832653 19 H 3.322670 2.187194 1.121333 2.162172 3.395756 20 H 3.801030 3.514353 2.216736 1.102953 2.170162 21 H 3.402969 3.992881 3.457932 2.164414 1.101006 22 H 2.117731 1.127166 2.163452 3.276424 3.481228 23 H 3.218424 2.165534 1.127509 2.116740 2.914862 16 17 18 19 20 16 H 0.000000 17 H 2.513840 0.000000 18 H 4.314075 2.498906 0.000000 19 H 4.948949 4.206901 2.317101 0.000000 20 H 4.298366 4.868550 4.153793 2.485325 0.000000 21 H 2.504519 4.306060 4.929249 4.310964 2.512454 22 H 3.840706 2.624552 1.803922 2.874601 4.239839 23 H 4.431285 4.194554 2.929288 1.799779 2.633111 21 22 23 21 H 0.000000 22 H 4.519649 0.000000 23 H 3.758012 2.237084 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 -1.462661 -1.131625 -0.246729 2 8 0 -2.133364 0.016967 0.215579 3 6 0 -1.432642 1.148582 -0.250009 4 6 0 -0.275755 0.699940 -1.072455 5 6 0 -0.281083 -0.709702 -1.048797 6 1 0 0.126391 1.335809 -1.862780 7 1 0 0.155104 -1.378794 -1.793847 8 8 0 -1.881523 2.232861 0.086014 9 8 0 -1.949478 -2.206352 0.066529 10 6 0 0.855567 0.749001 1.415073 11 6 0 1.329450 1.356644 0.241666 12 6 0 2.400475 0.694745 -0.548851 13 6 0 2.367114 -0.828795 -0.452976 14 6 0 1.220300 -1.353565 0.346355 15 6 0 0.811579 -0.645397 1.465816 16 1 0 0.353434 1.347991 2.190078 17 1 0 1.167475 2.432320 0.073250 18 1 0 2.352481 1.026861 -1.619375 19 1 0 2.380495 -1.285687 -1.476918 20 1 0 1.003474 -2.430379 0.246548 21 1 0 0.282581 -1.153655 2.286821 22 1 0 3.389525 1.052552 -0.143565 23 1 0 3.309898 -1.173805 0.060253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519071 0.8726865 0.6609453 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 469.6019789592 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) = -0.504307762430E-01 A.U. after 18 cycles Convg = 0.6600D-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 -0.001764886 -0.000975548 0.000279698 2 8 0.001037697 -0.000426151 -0.000403884 3 6 -0.002163363 0.000068250 -0.000770832 4 6 0.002334832 0.004216723 -0.001972598 5 6 0.001100155 -0.002217492 -0.001188280 6 1 0.000551616 -0.000200308 0.000871282 7 1 -0.001548577 -0.000798749 0.000296348 8 8 -0.000359586 -0.000141494 0.000172854 9 8 0.000144689 -0.000079475 0.000005226 10 6 -0.006210215 -0.007264019 0.007486030 11 6 0.001982580 0.006586261 -0.010833425 12 6 0.002185030 0.002019959 0.000621500 13 6 0.001056890 -0.000497322 0.001235815 14 6 -0.002654512 0.003876363 0.011696505 15 6 -0.000068088 -0.003069393 -0.008608284 16 1 0.001145234 -0.000243092 0.000818954 17 1 0.002137362 -0.000821231 0.000764036 18 1 -0.000053029 0.001027638 0.000020903 19 1 -0.000650207 -0.000680835 -0.000790944 20 1 0.002096617 0.000117481 -0.000065000 21 1 0.001022536 -0.000196742 -0.000197997 22 1 -0.000750386 -0.000605126 0.000367095 23 1 -0.000572389 0.000304301 0.000194996 ------------------------------------------------------------------- Cartesian Forces: Max 0.011696505 RMS 0.003031306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010427444 RMS 0.001314125 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 12 13 15 16 17 18 19 20 21 23 24 25 Eigenvalues --- -0.07243 -0.00101 0.00577 0.00837 0.00997 Eigenvalues --- 0.01047 0.01217 0.01409 0.01604 0.01964 Eigenvalues --- 0.02209 0.02518 0.02692 0.03009 0.03063 Eigenvalues --- 0.03496 0.03640 0.03777 0.03850 0.03945 Eigenvalues --- 0.04048 0.04144 0.04370 0.04487 0.04781 Eigenvalues --- 0.05954 0.07602 0.08015 0.08778 0.09758 Eigenvalues --- 0.09899 0.09937 0.11308 0.12087 0.14082 Eigenvalues --- 0.16138 0.16695 0.17126 0.21542 0.24201 Eigenvalues --- 0.29550 0.30284 0.31426 0.32271 0.33090 Eigenvalues --- 0.33267 0.34785 0.36459 0.36677 0.37455 Eigenvalues --- 0.40306 0.40571 0.40767 0.41167 0.42207 Eigenvalues --- 0.44196 0.45002 0.48284 0.60249 0.64285 Eigenvalues --- 0.83439 1.18849 1.196011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54056 0.53504 0.15402 -0.14745 -0.14641 D83 D45 D18 D57 D73 1 -0.13879 0.13655 0.13501 -0.13231 0.13083 RFO step: Lambda0=8.199486820D-06 Lambda=-2.20185506D-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)= 0.02655812 RMS(Int)= 0.00042741 Iteration 2 RMS(Cart)= 0.00050796 RMS(Int)= 0.00008726 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66098 0.00022 0.00000 0.00035 0.00032 2.66130 R2 2.81402 0.00021 0.00000 -0.00062 -0.00060 2.81342 R3 2.30683 -0.00008 0.00000 -0.00030 -0.00030 2.30653 R4 2.66467 -0.00075 0.00000 -0.00077 -0.00081 2.66386 R5 2.81314 0.00057 0.00000 0.00087 0.00087 2.81402 R6 2.30676 0.00004 0.00000 -0.00014 -0.00014 2.30662 R7 2.66423 -0.00302 0.00000 0.00177 0.00176 2.66599 R8 2.06202 0.00056 0.00000 0.00085 0.00085 2.06287 R9 4.11199 -0.00023 0.00000 -0.01059 -0.01061 4.10138 R10 2.06408 0.00022 0.00000 0.00027 0.00027 2.06435 R11 4.05968 0.00159 0.00000 0.01983 0.01982 4.07951 R12 2.65281 -0.01043 0.00000 -0.00041 -0.00027 2.65255 R13 2.63808 0.00112 0.00000 0.00201 0.00215 2.64023 R14 2.08004 -0.00021 0.00000 -0.00058 -0.00058 2.07946 R15 2.80936 0.00261 0.00000 0.00127 0.00129 2.81065 R16 2.08014 0.00034 0.00000 0.00074 0.00074 2.08088 R17 2.88546 -0.00210 0.00000 -0.00332 -0.00341 2.88205 R18 2.12005 -0.00028 0.00000 0.00074 0.00074 2.12079 R19 2.13003 -0.00026 0.00000 -0.00107 -0.00107 2.12897 R20 2.82164 -0.00134 0.00000 0.00097 0.00087 2.82252 R21 2.11901 -0.00025 0.00000 0.00149 0.00149 2.12050 R22 2.13068 -0.00033 0.00000 -0.00167 -0.00167 2.12901 R23 2.61967 0.00796 0.00000 -0.00482 -0.00484 2.61483 R24 2.08428 -0.00031 0.00000 -0.00004 -0.00004 2.08424 R25 2.08060 0.00036 0.00000 -0.00010 -0.00010 2.08050 A1 1.90039 0.00062 0.00000 0.00006 0.00010 1.90049 A2 2.03078 -0.00034 0.00000 -0.00076 -0.00078 2.03000 A3 2.35196 -0.00028 0.00000 0.00070 0.00069 2.35265 A4 1.88547 -0.00082 0.00000 0.00025 0.00021 1.88568 A5 1.90366 -0.00018 0.00000 0.00051 0.00052 1.90418 A6 2.02552 0.00032 0.00000 0.00041 0.00041 2.02592 A7 2.35400 -0.00014 0.00000 -0.00093 -0.00093 2.35307 A8 1.86411 0.00094 0.00000 -0.00085 -0.00086 1.86324 A9 2.10707 -0.00025 0.00000 0.00012 0.00006 2.10713 A10 1.72003 -0.00001 0.00000 0.01056 0.01057 1.73060 A11 2.20955 -0.00097 0.00000 -0.00525 -0.00524 2.20431 A12 1.86963 0.00080 0.00000 0.00567 0.00549 1.87512 A13 1.56047 -0.00022 0.00000 -0.00245 -0.00234 1.55813 A14 1.87060 -0.00053 0.00000 0.00034 0.00029 1.87089 A15 2.10680 0.00035 0.00000 -0.00468 -0.00484 2.10196 A16 1.69091 0.00183 0.00000 0.03241 0.03250 1.72341 A17 2.21371 -0.00012 0.00000 -0.00551 -0.00555 2.20816 A18 1.88380 -0.00057 0.00000 -0.00366 -0.00395 1.87985 A19 1.55109 -0.00033 0.00000 -0.00420 -0.00411 1.54699 A20 2.06391 0.00099 0.00000 -0.00057 -0.00064 2.06327 A21 2.10247 -0.00075 0.00000 0.00284 0.00280 2.10527 A22 2.09854 -0.00007 0.00000 0.00125 0.00120 2.09975 A23 1.69627 0.00049 0.00000 -0.00391 -0.00393 1.69235 A24 1.64682 -0.00031 0.00000 0.00530 0.00528 1.65211 A25 1.66490 0.00061 0.00000 0.02638 0.02645 1.69136 A26 2.08857 0.00141 0.00000 -0.00143 -0.00154 2.08703 A27 2.09579 -0.00102 0.00000 -0.00309 -0.00318 2.09260 A28 2.04849 -0.00066 0.00000 -0.00475 -0.00497 2.04352 A29 1.97699 0.00128 0.00000 0.00205 0.00173 1.97872 A30 1.92280 0.00014 0.00000 -0.00111 -0.00102 1.92178 A31 1.87510 -0.00050 0.00000 -0.00040 -0.00035 1.87475 A32 1.93303 -0.00118 0.00000 -0.00760 -0.00753 1.92549 A33 1.88949 0.00015 0.00000 0.00798 0.00809 1.89758 A34 1.86154 0.00005 0.00000 -0.00061 -0.00064 1.86090 A35 1.98348 -0.00141 0.00000 0.00338 0.00290 1.98638 A36 1.92725 0.00065 0.00000 -0.00794 -0.00782 1.91943 A37 1.89192 0.00015 0.00000 0.00819 0.00827 1.90019 A38 1.93350 0.00000 0.00000 -0.00764 -0.00752 1.92597 A39 1.86607 0.00076 0.00000 0.00596 0.00603 1.87210 A40 1.85563 -0.00006 0.00000 -0.00129 -0.00132 1.85431 A41 1.65467 0.00154 0.00000 -0.00865 -0.00851 1.64616 A42 1.73683 -0.00237 0.00000 -0.02243 -0.02236 1.71448 A43 1.66740 0.00080 0.00000 0.02879 0.02878 1.69618 A44 2.07055 -0.00008 0.00000 0.01358 0.01325 2.08380 A45 2.03272 -0.00016 0.00000 -0.00567 -0.00559 2.02713 A46 2.11047 0.00029 0.00000 -0.00691 -0.00665 2.10381 A47 2.06191 -0.00176 0.00000 0.00408 0.00386 2.06577 A48 2.09826 0.00037 0.00000 -0.00144 -0.00138 2.09688 A49 2.10366 0.00157 0.00000 0.00039 0.00044 2.10410 D1 -0.00346 0.00048 0.00000 -0.00090 -0.00093 -0.00439 D2 -3.13550 0.00047 0.00000 -0.00170 -0.00173 -3.13723 D3 -0.01667 -0.00003 0.00000 0.00632 0.00633 -0.01034 D4 -2.73928 0.00068 0.00000 0.02856 0.02852 -2.71076 D5 1.92448 -0.00009 0.00000 0.01473 0.01469 1.93917 D6 3.11286 -0.00002 0.00000 0.00731 0.00734 3.12020 D7 0.39026 0.00070 0.00000 0.02956 0.02953 0.41979 D8 -1.22917 -0.00007 0.00000 0.01572 0.01570 -1.21347 D9 0.02147 -0.00076 0.00000 -0.00461 -0.00458 0.01689 D10 -3.12327 -0.00072 0.00000 -0.00518 -0.00513 -3.12840 D11 -0.03192 0.00070 0.00000 0.00859 0.00857 -0.02335 D12 2.66796 -0.00010 0.00000 -0.00487 -0.00487 2.66309 D13 -1.96713 -0.00042 0.00000 -0.00132 -0.00119 -1.96832 D14 3.11366 0.00065 0.00000 0.00931 0.00926 3.12293 D15 -0.46965 -0.00015 0.00000 -0.00415 -0.00417 -0.47382 D16 1.17845 -0.00047 0.00000 -0.00060 -0.00049 1.17796 D17 0.02875 -0.00041 0.00000 -0.00883 -0.00882 0.01993 D18 2.71805 -0.00104 0.00000 -0.03245 -0.03240 2.68565 D19 -1.77604 -0.00202 0.00000 -0.04391 -0.04390 -1.81995 D20 -2.63740 0.00018 0.00000 0.00378 0.00373 -2.63367 D21 0.05189 -0.00046 0.00000 -0.01983 -0.01985 0.03205 D22 1.84098 -0.00144 0.00000 -0.03130 -0.03135 1.80963 D23 1.85798 0.00027 0.00000 0.00486 0.00485 1.86282 D24 -1.73591 -0.00036 0.00000 -0.01875 -0.01873 -1.75465 D25 0.05318 -0.00135 0.00000 -0.03022 -0.03024 0.02294 D26 0.89684 -0.00063 0.00000 0.02692 0.02701 0.92385 D27 3.00273 0.00084 0.00000 0.02584 0.02580 3.02853 D28 -1.22002 0.00020 0.00000 0.02541 0.02549 -1.19453 D29 -1.03393 -0.00186 0.00000 0.02220 0.02225 -1.01169 D30 1.07196 -0.00040 0.00000 0.02112 0.02103 1.09300 D31 3.13240 -0.00103 0.00000 0.02069 0.02073 -3.13006 D32 3.00883 -0.00092 0.00000 0.02746 0.02751 3.03633 D33 -1.16847 0.00054 0.00000 0.02637 0.02630 -1.14217 D34 0.89197 -0.00009 0.00000 0.02595 0.02599 0.91796 D35 -3.07813 0.00005 0.00000 0.01173 0.01170 -3.06643 D36 -0.98177 -0.00012 0.00000 0.01929 0.01928 -0.96249 D37 1.15910 -0.00014 0.00000 0.01464 0.01457 1.17367 D38 -1.14791 0.00005 0.00000 0.02386 0.02384 -1.12407 D39 0.94845 -0.00012 0.00000 0.03142 0.03142 0.97987 D40 3.08932 -0.00014 0.00000 0.02677 0.02671 3.11603 D41 1.09660 -0.00035 0.00000 0.01540 0.01537 1.11197 D42 -3.09023 -0.00052 0.00000 0.02296 0.02295 -3.06728 D43 -0.94936 -0.00053 0.00000 0.01831 0.01824 -0.93112 D44 1.14374 0.00040 0.00000 0.00334 0.00334 1.14708 D45 -0.58771 0.00016 0.00000 -0.00022 -0.00016 -0.58787 D46 2.89808 0.00119 0.00000 0.03133 0.03137 2.92945 D47 -1.79422 -0.00049 0.00000 -0.01621 -0.01625 -1.81046 D48 2.75753 -0.00074 0.00000 -0.01976 -0.01975 2.73778 D49 -0.03988 0.00029 0.00000 0.01179 0.01178 -0.02809 D50 -0.01617 0.00057 0.00000 0.00486 0.00484 -0.01134 D51 -2.94880 -0.00056 0.00000 -0.01139 -0.01142 -2.96023 D52 2.92225 0.00138 0.00000 0.02456 0.02456 2.94681 D53 -0.01038 0.00025 0.00000 0.00831 0.00829 -0.00208 D54 -1.22631 0.00010 0.00000 0.02704 0.02710 -1.19921 D55 0.94968 -0.00039 0.00000 0.01767 0.01768 0.96736 D56 2.97102 -0.00053 0.00000 0.01613 0.01619 2.98721 D57 0.53344 0.00075 0.00000 0.02537 0.02537 0.55881 D58 2.70944 0.00026 0.00000 0.01600 0.01595 2.72538 D59 -1.55242 0.00012 0.00000 0.01446 0.01446 -1.53796 D60 -2.94318 -0.00033 0.00000 -0.00504 -0.00497 -2.94816 D61 -0.76719 -0.00082 0.00000 -0.01441 -0.01439 -0.78158 D62 1.25415 -0.00096 0.00000 -0.01595 -0.01588 1.23826 D63 0.06037 0.00032 0.00000 -0.05035 -0.05033 0.01003 D64 2.24539 -0.00024 0.00000 -0.06429 -0.06432 2.18107 D65 -2.01156 0.00014 0.00000 -0.06550 -0.06549 -2.07705 D66 -2.11008 0.00009 0.00000 -0.04449 -0.04444 -2.15452 D67 0.07494 -0.00048 0.00000 -0.05842 -0.05843 0.01652 D68 2.10118 -0.00009 0.00000 -0.05964 -0.05960 2.04158 D69 2.13795 0.00059 0.00000 -0.04420 -0.04418 2.09377 D70 -1.96021 0.00003 0.00000 -0.05814 -0.05817 -2.01838 D71 0.06603 0.00042 0.00000 -0.05935 -0.05934 0.00669 D72 1.16760 -0.00062 0.00000 0.02784 0.02774 1.19535 D73 -0.64028 0.00125 0.00000 0.05593 0.05597 -0.58431 D74 2.88894 0.00106 0.00000 0.05495 0.05490 2.94385 D75 -1.01408 -0.00040 0.00000 0.04195 0.04191 -0.97217 D76 -2.82196 0.00147 0.00000 0.07004 0.07014 -2.75182 D77 0.70726 0.00127 0.00000 0.06906 0.06907 0.77633 D78 -3.02890 -0.00076 0.00000 0.04407 0.04399 -2.98490 D79 1.44640 0.00111 0.00000 0.07216 0.07222 1.51863 D80 -1.30755 0.00091 0.00000 0.07119 0.07115 -1.23640 D81 -1.12002 -0.00093 0.00000 -0.01243 -0.01237 -1.13239 D82 1.81194 0.00005 0.00000 0.00364 0.00374 1.81568 D83 0.64019 -0.00054 0.00000 -0.03202 -0.03215 0.60804 D84 -2.71104 0.00044 0.00000 -0.01594 -0.01604 -2.72708 D85 -2.90686 -0.00044 0.00000 -0.03043 -0.03051 -2.93738 D86 0.02509 0.00054 0.00000 -0.01435 -0.01441 0.01069 Item Value Threshold Converged? Maximum Force 0.010427 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.107500 0.001800 NO RMS Displacement 0.026571 0.001200 NO Predicted change in Energy=-7.962925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098189 1.135593 -1.514156 2 8 0 -1.152755 -0.002526 -2.341814 3 6 0 -1.071835 -1.144619 -1.519502 4 6 0 -0.983907 -0.715192 -0.096365 5 6 0 -0.982855 0.695590 -0.096549 6 1 0 -1.348356 -1.361036 0.704702 7 1 0 -1.319770 1.346016 0.713878 8 8 0 -1.091794 -2.221618 -2.093576 9 8 0 -1.161843 2.217022 -2.076508 10 6 0 1.663247 -0.713496 -0.738286 11 6 0 1.040480 -1.366991 0.336603 12 6 0 1.078182 -0.752707 1.690630 13 6 0 1.084511 0.772149 1.663257 14 6 0 1.038027 1.350745 0.287051 15 6 0 1.663119 0.683590 -0.751612 16 1 0 1.983928 -1.277263 -1.627226 17 1 0 0.845561 -2.449399 0.282358 18 1 0 0.219777 -1.127889 2.308597 19 1 0 0.237755 1.170183 2.282719 20 1 0 0.846255 2.434918 0.221864 21 1 0 1.986261 1.227892 -1.652394 22 1 0 2.019548 -1.109234 2.196543 23 1 0 2.031388 1.141433 2.149398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408300 0.000000 3 C 2.280371 1.409652 0.000000 4 C 2.334223 2.361873 1.489114 0.000000 5 C 1.488797 2.357424 2.327892 1.410782 0.000000 6 H 3.349488 3.341416 2.251751 1.091625 2.237253 7 H 2.248891 3.344205 3.354507 2.240061 1.092409 8 O 3.406851 2.233765 1.220609 2.503959 3.536960 9 O 1.220565 2.235367 3.408664 3.542670 2.503404 10 C 3.412717 3.317627 2.876950 2.723874 3.065813 11 C 3.776525 3.721016 2.820718 2.170356 2.921599 12 C 4.309631 4.669095 3.883441 2.728913 3.088599 13 C 3.871979 4.652533 4.295787 3.096256 2.716022 14 C 2.802509 3.679918 3.733898 2.916045 2.158782 15 C 2.900104 3.305850 3.378162 3.064749 2.725882 16 H 3.915878 3.460400 3.060537 3.386370 3.877747 17 H 4.456209 4.106913 2.936931 2.549089 3.657544 18 H 4.633986 4.977610 4.040159 2.720848 3.249019 19 H 4.025197 4.969413 4.640067 3.272176 2.715887 20 H 2.912538 4.063203 4.418655 3.657042 2.544070 21 H 3.088926 3.441315 3.872780 3.875397 3.394061 22 H 5.341238 5.646679 4.833932 3.799136 4.186894 23 H 4.818290 5.623023 5.321359 4.193150 3.785329 6 7 8 9 10 6 H 0.000000 7 H 2.707218 0.000000 8 O 2.938840 4.545523 0.000000 9 O 4.535682 2.927430 4.439225 0.000000 10 C 3.401657 3.904966 3.420745 4.284847 0.000000 11 C 2.417037 3.615732 3.344062 4.849585 1.403667 12 C 2.688903 3.332995 4.602902 5.294178 2.498694 13 C 3.374632 2.647869 5.273778 4.595607 2.882618 14 C 3.636346 2.396124 4.792213 3.343093 2.388161 15 C 3.920500 3.388819 4.222635 3.476661 1.397150 16 H 4.068048 4.824601 3.251054 4.723109 1.100401 17 H 2.485192 4.390904 3.074133 5.600840 2.173404 18 H 2.255189 3.321677 4.721820 5.685635 3.396884 19 H 3.378307 2.217671 5.694205 4.696553 3.834938 20 H 4.411203 2.473752 5.549831 3.059812 3.391442 21 H 4.835092 4.067313 4.644156 3.326982 2.170004 22 H 3.692122 4.401999 5.415068 6.280461 2.982747 23 H 4.446590 3.651415 6.250376 5.404803 3.451813 11 12 13 14 15 11 C 0.000000 12 C 1.487331 0.000000 13 C 2.517512 1.525115 0.000000 14 C 2.718189 2.529062 1.493612 0.000000 15 C 2.403492 2.893034 2.484798 1.383711 0.000000 16 H 2.180544 3.479038 3.979487 3.386091 2.171305 17 H 1.101156 2.217229 3.513168 3.805018 3.398988 18 H 2.149298 1.122276 2.185033 3.301486 3.837912 19 H 3.296814 2.180456 1.122123 2.157714 3.387566 20 H 3.808595 3.517387 2.213408 1.102930 2.163809 21 H 3.403532 3.990387 3.466179 2.162334 1.100951 22 H 2.117637 1.126601 2.167555 3.265125 3.468844 23 H 3.249663 2.169525 1.126624 2.121064 2.959915 16 17 18 19 20 16 H 0.000000 17 H 2.513224 0.000000 18 H 4.315697 2.498727 0.000000 19 H 4.932219 4.179981 2.298288 0.000000 20 H 4.300433 4.884691 4.176184 2.493381 0.000000 21 H 2.505283 4.308936 4.935546 4.306474 2.503871 22 H 3.827625 2.615031 1.803352 2.894469 4.223386 23 H 4.485001 4.217357 2.908110 1.798811 2.606344 21 22 23 21 H 0.000000 22 H 4.503064 0.000000 23 H 3.803042 2.251193 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 -1.474386 -1.130504 -0.244482 2 8 0 -2.149741 0.018742 0.209875 3 6 0 -1.443325 1.149653 -0.247438 4 6 0 -0.272978 0.700910 -1.051414 5 6 0 -0.284230 -0.709717 -1.033775 6 1 0 0.137700 1.334062 -1.840152 7 1 0 0.140004 -1.372714 -1.791281 8 8 0 -1.898321 2.234414 0.078380 9 8 0 -1.965117 -2.204289 0.065272 10 6 0 0.855838 0.719151 1.427483 11 6 0 1.322573 1.355080 0.266434 12 6 0 2.406005 0.722248 -0.532223 13 6 0 2.375668 -0.802042 -0.492302 14 6 0 1.259426 -1.361694 0.327252 15 6 0 0.833632 -0.677605 1.452142 16 1 0 0.359091 1.296519 2.221695 17 1 0 1.168609 2.437314 0.133738 18 1 0 2.365497 1.085245 -1.593399 19 1 0 2.337084 -1.212152 -1.536083 20 1 0 1.080741 -2.445649 0.229430 21 1 0 0.319854 -1.208015 2.268714 22 1 0 3.388028 1.075651 -0.107998 23 1 0 3.339490 -1.174078 -0.042947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537461 0.8644311 0.6553785 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 468.9763886039 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) = -0.510256582841E-01 A.U. after 14 cycles Convg = 0.6912D-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 -0.000610109 -0.001037342 0.000431482 2 8 0.000868491 -0.000415898 -0.000414480 3 6 -0.001269605 -0.000047443 -0.000379913 4 6 0.001545764 0.004610100 -0.001978128 5 6 0.000059844 -0.002479549 -0.000274282 6 1 0.000612658 -0.000329207 0.000594433 7 1 -0.000777721 -0.000431904 0.000333879 8 8 -0.000334107 -0.000188909 0.000115781 9 8 -0.000000194 0.000039191 -0.000036897 10 6 -0.005453353 -0.006250742 0.007989946 11 6 0.003635388 0.006388114 -0.010826723 12 6 0.000994689 0.001519695 0.000238755 13 6 0.000220482 0.000322221 0.000754051 14 6 -0.003485314 0.003965678 0.011928116 15 6 0.001943562 -0.004861476 -0.008869592 16 1 0.000409350 -0.000234376 0.000537506 17 1 0.000873760 -0.000355969 0.000438511 18 1 0.000077936 0.000554351 0.000073183 19 1 -0.000234399 -0.000134009 -0.000404116 20 1 0.000594217 -0.000141752 -0.000076811 21 1 0.000826896 -0.000150539 -0.000335689 22 1 -0.000375044 -0.000261155 0.000308091 23 1 -0.000123192 -0.000079080 -0.000147104 ------------------------------------------------------------------- Cartesian Forces: Max 0.011928116 RMS 0.003017043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010557182 RMS 0.001323855 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 17 19 20 21 22 23 24 25 26 Eigenvalues --- -0.07159 -0.00883 0.00545 0.00732 0.00866 Eigenvalues --- 0.01073 0.01227 0.01406 0.01610 0.01963 Eigenvalues --- 0.02214 0.02519 0.02699 0.03027 0.03095 Eigenvalues --- 0.03495 0.03659 0.03778 0.03817 0.03944 Eigenvalues --- 0.04062 0.04150 0.04376 0.04458 0.04735 Eigenvalues --- 0.05966 0.07609 0.08019 0.08778 0.09772 Eigenvalues --- 0.09915 0.10009 0.11307 0.12104 0.14076 Eigenvalues --- 0.16181 0.16705 0.17123 0.21553 0.24266 Eigenvalues --- 0.29551 0.30326 0.31442 0.32290 0.33093 Eigenvalues --- 0.33274 0.34956 0.36628 0.36705 0.37475 Eigenvalues --- 0.40306 0.40606 0.41153 0.41214 0.42488 Eigenvalues --- 0.44883 0.45289 0.48317 0.60298 0.64275 Eigenvalues --- 0.83489 1.18849 1.196041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54022 0.53958 0.15158 -0.14639 -0.14369 D83 D45 D18 D57 D73 1 -0.13675 0.13467 0.13405 -0.12990 0.12977 RFO step: Lambda0=4.318200747D-06 Lambda=-8.83979949D-03. 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)= 0.02991483 RMS(Int)= 0.00045130 Iteration 2 RMS(Cart)= 0.00059426 RMS(Int)= 0.00010119 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66130 0.00021 0.00000 0.00080 0.00080 2.66210 R2 2.81342 0.00010 0.00000 0.00176 0.00173 2.81515 R3 2.30653 0.00005 0.00000 0.00028 0.00028 2.30681 R4 2.66386 -0.00073 0.00000 0.00036 0.00039 2.66425 R5 2.81402 0.00029 0.00000 -0.00113 -0.00111 2.81291 R6 2.30662 0.00012 0.00000 0.00035 0.00035 2.30696 R7 2.66599 -0.00324 0.00000 -0.00916 -0.00930 2.65669 R8 2.06287 0.00043 0.00000 0.00104 0.00104 2.06392 R9 4.10138 -0.00029 0.00000 0.00863 0.00860 4.10998 R10 2.06435 0.00023 0.00000 0.00116 0.00116 2.06552 R11 4.07951 0.00065 0.00000 -0.01622 -0.01627 4.06324 R12 2.65255 -0.01056 0.00000 -0.02096 -0.02095 2.63160 R13 2.64023 -0.00005 0.00000 -0.00275 -0.00266 2.63757 R14 2.07946 -0.00019 0.00000 0.00104 0.00104 2.08050 R15 2.81065 0.00225 0.00000 0.00413 0.00412 2.81477 R16 2.08088 0.00017 0.00000 0.00088 0.00088 2.08176 R17 2.88205 -0.00147 0.00000 0.00291 0.00293 2.88498 R18 2.12079 -0.00020 0.00000 -0.00171 -0.00171 2.11909 R19 2.12897 -0.00009 0.00000 0.00130 0.00130 2.13027 R20 2.82252 -0.00194 0.00000 -0.00799 -0.00796 2.81456 R21 2.12050 -0.00009 0.00000 -0.00039 -0.00039 2.12012 R22 2.12901 -0.00019 0.00000 0.00072 0.00072 2.12973 R23 2.61483 0.00930 0.00000 0.02494 0.02501 2.63985 R24 2.08424 -0.00024 0.00000 -0.00154 -0.00154 2.08270 R25 2.08050 0.00044 0.00000 0.00015 0.00015 2.08065 A1 1.90049 0.00063 0.00000 0.00188 0.00176 1.90226 A2 2.03000 -0.00033 0.00000 -0.00048 -0.00042 2.02958 A3 2.35265 -0.00029 0.00000 -0.00139 -0.00133 2.35131 A4 1.88568 -0.00087 0.00000 -0.00163 -0.00171 1.88397 A5 1.90418 -0.00024 0.00000 -0.00319 -0.00327 1.90091 A6 2.02592 0.00031 0.00000 0.00188 0.00186 2.02778 A7 2.35307 -0.00007 0.00000 0.00138 0.00136 2.35443 A8 1.86324 0.00109 0.00000 0.00651 0.00650 1.86974 A9 2.10713 -0.00034 0.00000 0.00265 0.00261 2.10974 A10 1.73060 -0.00064 0.00000 -0.03697 -0.03672 1.69388 A11 2.20431 -0.00088 0.00000 -0.00222 -0.00225 2.20206 A12 1.87512 0.00075 0.00000 0.00928 0.00889 1.88401 A13 1.55813 0.00002 0.00000 0.00965 0.00978 1.56790 A14 1.87089 -0.00059 0.00000 -0.00372 -0.00370 1.86719 A15 2.10196 0.00034 0.00000 0.00413 0.00411 2.10607 A16 1.72341 0.00125 0.00000 0.00814 0.00826 1.73167 A17 2.20816 0.00016 0.00000 0.00191 0.00192 2.21008 A18 1.87985 -0.00050 0.00000 -0.00987 -0.01022 1.86963 A19 1.54699 -0.00037 0.00000 -0.00172 -0.00156 1.54543 A20 2.06327 0.00121 0.00000 -0.00097 -0.00112 2.06214 A21 2.10527 -0.00095 0.00000 -0.00082 -0.00077 2.10450 A22 2.09975 -0.00019 0.00000 0.00044 0.00052 2.10026 A23 1.69235 0.00065 0.00000 0.01113 0.01111 1.70346 A24 1.65211 -0.00051 0.00000 0.00034 0.00029 1.65240 A25 1.69136 0.00029 0.00000 -0.02711 -0.02703 1.66433 A26 2.08703 0.00147 0.00000 -0.00181 -0.00200 2.08504 A27 2.09260 -0.00107 0.00000 0.00684 0.00696 2.09956 A28 2.04352 -0.00056 0.00000 0.00052 0.00048 2.04400 A29 1.97872 0.00125 0.00000 -0.00029 -0.00062 1.97810 A30 1.92178 0.00014 0.00000 0.00533 0.00548 1.92726 A31 1.87475 -0.00056 0.00000 -0.00641 -0.00642 1.86832 A32 1.92549 -0.00106 0.00000 0.00532 0.00529 1.93078 A33 1.89758 0.00010 0.00000 -0.00695 -0.00679 1.89080 A34 1.86090 0.00008 0.00000 0.00265 0.00263 1.86353 A35 1.98638 -0.00159 0.00000 -0.00638 -0.00662 1.97976 A36 1.91943 0.00082 0.00000 0.00757 0.00763 1.92706 A37 1.90019 0.00015 0.00000 -0.00547 -0.00538 1.89480 A38 1.92597 0.00003 0.00000 0.00247 0.00249 1.92846 A39 1.87210 0.00078 0.00000 0.00213 0.00222 1.87432 A40 1.85431 -0.00010 0.00000 -0.00025 -0.00028 1.85403 A41 1.64616 0.00156 0.00000 0.01003 0.00989 1.65605 A42 1.71448 -0.00206 0.00000 0.00406 0.00399 1.71847 A43 1.69618 0.00032 0.00000 -0.02101 -0.02092 1.67526 A44 2.08380 -0.00029 0.00000 0.00200 0.00192 2.08573 A45 2.02713 -0.00020 0.00000 0.00536 0.00546 2.03259 A46 2.10381 0.00059 0.00000 -0.00455 -0.00457 2.09924 A47 2.06577 -0.00186 0.00000 -0.00575 -0.00582 2.05995 A48 2.09688 0.00042 0.00000 0.00414 0.00417 2.10104 A49 2.10410 0.00152 0.00000 0.00140 0.00145 2.10555 D1 -0.00439 0.00029 0.00000 -0.02214 -0.02224 -0.02663 D2 -3.13723 0.00029 0.00000 -0.02274 -0.02288 3.12307 D3 -0.01034 0.00009 0.00000 0.01658 0.01664 0.00630 D4 -2.71076 0.00025 0.00000 0.01164 0.01165 -2.69910 D5 1.93917 -0.00012 0.00000 0.00800 0.00771 1.94687 D6 3.12020 0.00010 0.00000 0.01736 0.01746 3.13766 D7 0.41979 0.00026 0.00000 0.01242 0.01247 0.43226 D8 -1.21347 -0.00012 0.00000 0.00878 0.00852 -1.20495 D9 0.01689 -0.00056 0.00000 0.01930 0.01936 0.03625 D10 -3.12840 -0.00050 0.00000 0.03306 0.03316 -3.09524 D11 -0.02335 0.00059 0.00000 -0.00898 -0.00905 -0.03240 D12 2.66309 0.00014 0.00000 0.00392 0.00396 2.66706 D13 -1.96832 -0.00029 0.00000 -0.00664 -0.00637 -1.97469 D14 3.12293 0.00050 0.00000 -0.02641 -0.02653 3.09639 D15 -0.47382 0.00005 0.00000 -0.01350 -0.01352 -0.48733 D16 1.17796 -0.00038 0.00000 -0.02407 -0.02385 1.15411 D17 0.01993 -0.00041 0.00000 -0.00449 -0.00447 0.01546 D18 2.68565 -0.00054 0.00000 0.00143 0.00148 2.68713 D19 -1.81995 -0.00137 0.00000 -0.00807 -0.00808 -1.82803 D20 -2.63367 -0.00016 0.00000 -0.02019 -0.02022 -2.65389 D21 0.03205 -0.00029 0.00000 -0.01427 -0.01427 0.01778 D22 1.80963 -0.00111 0.00000 -0.02377 -0.02383 1.78580 D23 1.86282 -0.00038 0.00000 -0.03959 -0.03949 1.82333 D24 -1.75465 -0.00051 0.00000 -0.03367 -0.03354 -1.78818 D25 0.02294 -0.00134 0.00000 -0.04317 -0.04310 -0.02016 D26 0.92385 -0.00066 0.00000 0.02652 0.02657 0.95042 D27 3.02853 0.00085 0.00000 0.02660 0.02648 3.05501 D28 -1.19453 0.00024 0.00000 0.02294 0.02298 -1.17155 D29 -1.01169 -0.00181 0.00000 0.03143 0.03160 -0.98009 D30 1.09300 -0.00030 0.00000 0.03151 0.03151 1.12450 D31 -3.13006 -0.00092 0.00000 0.02785 0.02800 -3.10206 D32 3.03633 -0.00105 0.00000 0.02792 0.02797 3.06431 D33 -1.14217 0.00046 0.00000 0.02800 0.02788 -1.11429 D34 0.91796 -0.00015 0.00000 0.02434 0.02438 0.94234 D35 -3.06643 0.00010 0.00000 0.03157 0.03161 -3.03482 D36 -0.96249 -0.00022 0.00000 0.03645 0.03647 -0.92602 D37 1.17367 -0.00002 0.00000 0.02743 0.02750 1.20117 D38 -1.12407 -0.00018 0.00000 0.02793 0.02789 -1.09618 D39 0.97987 -0.00050 0.00000 0.03282 0.03275 1.01262 D40 3.11603 -0.00030 0.00000 0.02380 0.02378 3.13981 D41 1.11197 -0.00026 0.00000 0.02714 0.02716 1.13913 D42 -3.06728 -0.00059 0.00000 0.03203 0.03202 -3.03526 D43 -0.93112 -0.00039 0.00000 0.02301 0.02305 -0.90807 D44 1.14708 0.00024 0.00000 -0.00660 -0.00658 1.14050 D45 -0.58787 0.00013 0.00000 -0.01323 -0.01309 -0.60096 D46 2.92945 0.00072 0.00000 -0.03005 -0.02995 2.89950 D47 -1.81046 -0.00024 0.00000 0.00163 0.00161 -1.80885 D48 2.73778 -0.00035 0.00000 -0.00500 -0.00491 2.73287 D49 -0.02809 0.00025 0.00000 -0.02182 -0.02176 -0.04986 D50 -0.01134 0.00033 0.00000 -0.01437 -0.01434 -0.02567 D51 -2.96023 -0.00028 0.00000 -0.01330 -0.01329 -2.97352 D52 2.94681 0.00072 0.00000 -0.02271 -0.02264 2.92417 D53 -0.00208 0.00011 0.00000 -0.02164 -0.02159 -0.02368 D54 -1.19921 0.00014 0.00000 0.03381 0.03402 -1.16519 D55 0.96736 -0.00022 0.00000 0.04469 0.04479 1.01215 D56 2.98721 -0.00037 0.00000 0.04706 0.04718 3.03439 D57 0.55881 0.00088 0.00000 0.04664 0.04675 0.60556 D58 2.72538 0.00052 0.00000 0.05752 0.05753 2.78291 D59 -1.53796 0.00037 0.00000 0.05989 0.05992 -1.47804 D60 -2.94816 0.00018 0.00000 0.06435 0.06448 -2.88367 D61 -0.78158 -0.00019 0.00000 0.07523 0.07525 -0.70633 D62 1.23826 -0.00033 0.00000 0.07760 0.07764 1.31591 D63 0.01003 0.00044 0.00000 -0.04346 -0.04333 -0.03330 D64 2.18107 -0.00005 0.00000 -0.03901 -0.03901 2.14206 D65 -2.07705 0.00037 0.00000 -0.03822 -0.03819 -2.11525 D66 -2.15452 0.00015 0.00000 -0.05436 -0.05422 -2.20874 D67 0.01652 -0.00034 0.00000 -0.04991 -0.04990 -0.03338 D68 2.04158 0.00008 0.00000 -0.04912 -0.04908 1.99250 D69 2.09377 0.00060 0.00000 -0.05650 -0.05639 2.03738 D70 -2.01838 0.00010 0.00000 -0.05205 -0.05207 -2.07044 D71 0.00669 0.00053 0.00000 -0.05126 -0.05125 -0.04457 D72 1.19535 -0.00055 0.00000 0.03240 0.03228 1.22763 D73 -0.58431 0.00099 0.00000 0.02135 0.02134 -0.56296 D74 2.94385 0.00058 0.00000 0.01477 0.01469 2.95853 D75 -0.97217 -0.00047 0.00000 0.02522 0.02519 -0.94698 D76 -2.75182 0.00106 0.00000 0.01416 0.01425 -2.73757 D77 0.77633 0.00065 0.00000 0.00758 0.00759 0.78393 D78 -2.98490 -0.00081 0.00000 0.02305 0.02298 -2.96192 D79 1.51863 0.00073 0.00000 0.01200 0.01205 1.53067 D80 -1.23640 0.00032 0.00000 0.00542 0.00539 -1.23102 D81 -1.13239 -0.00066 0.00000 -0.00120 -0.00111 -1.13349 D82 1.81568 -0.00017 0.00000 -0.00197 -0.00185 1.81383 D83 0.60804 -0.00013 0.00000 0.01347 0.01339 0.62143 D84 -2.72708 0.00035 0.00000 0.01271 0.01264 -2.71444 D85 -2.93738 0.00011 0.00000 0.02264 0.02262 -2.91475 D86 0.01069 0.00060 0.00000 0.02188 0.02188 0.03257 Item Value Threshold Converged? Maximum Force 0.010557 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.103652 0.001800 NO RMS Displacement 0.029901 0.001200 NO Predicted change in Energy=-7.572949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080421 1.127595 -1.534209 2 8 0 -1.149567 -0.026737 -2.338722 3 6 0 -1.070362 -1.151460 -1.492299 4 6 0 -0.995881 -0.688003 -0.079724 5 6 0 -0.988451 0.717610 -0.104979 6 1 0 -1.360000 -1.316095 0.736222 7 1 0 -1.329581 1.385929 0.689804 8 8 0 -1.065914 -2.240909 -2.043132 9 8 0 -1.115706 2.197866 -2.120221 10 6 0 1.654743 -0.709501 -0.746418 11 6 0 1.033831 -1.361879 0.315731 12 6 0 1.096310 -0.765427 1.679178 13 6 0 1.066298 0.760935 1.673521 14 6 0 1.026098 1.347458 0.305061 15 6 0 1.666131 0.686197 -0.745917 16 1 0 1.961158 -1.267757 -1.644500 17 1 0 0.800533 -2.436380 0.248003 18 1 0 0.274402 -1.174291 2.323206 19 1 0 0.206358 1.137682 2.287740 20 1 0 0.823868 2.428910 0.240065 21 1 0 2.002668 1.240632 -1.635644 22 1 0 2.068631 -1.099272 2.141693 23 1 0 2.001590 1.140058 2.175152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408724 0.000000 3 C 2.279462 1.409861 0.000000 4 C 2.327889 2.358805 1.488526 0.000000 5 C 1.489713 2.360003 2.329117 1.405859 0.000000 6 H 3.347333 3.340959 2.253287 1.092177 2.231955 7 H 2.252788 3.346640 3.356652 2.237124 1.093024 8 O 3.406762 2.235381 1.220793 2.504275 3.537692 9 O 1.220711 2.235564 3.407980 3.536414 2.503708 10 C 3.387721 3.296324 2.859697 2.733267 3.071573 11 C 3.753641 3.687269 2.782244 2.174908 2.931023 12 C 4.318280 4.661882 3.860279 2.734409 3.119109 13 C 3.877160 4.650653 4.271416 3.070158 2.717891 14 C 2.805116 3.689379 3.724277 2.894747 2.150174 15 C 2.891329 3.312621 3.379714 3.068965 2.731043 16 H 3.873123 3.420334 3.037566 3.395397 3.874532 17 H 4.406380 4.037377 2.860056 2.528108 3.643173 18 H 4.691894 5.007808 4.045614 2.761190 3.327186 19 H 4.032766 4.959693 4.599879 3.222327 2.707238 20 H 2.909946 4.071214 4.405479 3.623382 2.516367 21 H 3.086828 3.469457 3.896944 3.889964 3.400483 22 H 5.328012 5.619719 4.802281 3.807239 4.206464 23 H 4.822687 5.627278 5.304540 4.172661 3.783888 6 7 8 9 10 6 H 0.000000 7 H 2.702594 0.000000 8 O 2.943905 4.548892 0.000000 9 O 4.535071 2.932784 4.439723 0.000000 10 C 3.413920 3.919152 3.380629 4.244467 0.000000 11 C 2.430913 3.643638 3.278087 4.819352 1.392584 12 C 2.688096 3.390006 4.550587 5.301844 2.489676 13 C 3.328589 2.664311 5.231721 4.606342 2.892153 14 C 3.601927 2.387202 4.771467 3.345521 2.394135 15 C 3.919615 3.394881 4.208893 3.451445 1.395744 16 H 4.086596 4.829078 3.204543 4.658750 1.100951 17 H 2.482197 4.398025 2.961609 5.545872 2.168100 18 H 2.282520 3.434456 4.690312 5.748729 3.397640 19 H 3.298743 2.230277 5.638262 4.722496 3.836146 20 H 4.363543 2.434629 5.530955 3.063703 3.393099 21 H 4.844599 4.066044 4.658688 3.297783 2.171357 22 H 3.711855 4.453319 5.351772 6.258996 2.943536 23 H 4.404940 3.655600 6.215660 5.411721 3.475160 11 12 13 14 15 11 C 0.000000 12 C 1.489512 0.000000 13 C 2.520116 1.526667 0.000000 14 C 2.709369 2.521390 1.489398 0.000000 15 C 2.391969 2.883226 2.493805 1.396948 0.000000 16 H 2.170553 3.470898 3.990693 3.393299 2.170813 17 H 1.101620 2.219872 3.510777 3.790985 3.389340 18 H 2.154501 1.121372 2.189587 3.316199 3.849395 19 H 3.289580 2.187278 1.121919 2.155690 3.396742 20 H 3.797353 3.514122 2.212624 1.102116 2.172238 21 H 3.394050 3.979171 3.472387 2.175187 1.101031 22 H 2.115162 1.127289 2.164307 3.232117 3.418800 23 H 3.263999 2.167116 1.127004 2.119396 2.975091 16 17 18 19 20 16 H 0.000000 17 H 2.508844 0.000000 18 H 4.312374 2.485186 0.000000 19 H 4.932340 4.157823 2.313246 0.000000 20 H 4.302367 4.865352 4.198147 2.498312 0.000000 21 H 2.508749 4.302752 4.948863 4.316280 2.513933 22 H 3.791463 2.642346 1.804946 2.914336 4.196866 23 H 4.515412 4.236431 2.891592 1.798761 2.606287 21 22 23 21 H 0.000000 22 H 4.443847 0.000000 23 H 3.812123 2.240583 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 -1.485961 -1.117909 -0.239231 2 8 0 -2.149739 0.045709 0.196538 3 6 0 -1.418768 1.160443 -0.262546 4 6 0 -0.262914 0.680818 -1.068568 5 6 0 -0.295529 -0.724443 -1.043781 6 1 0 0.166122 1.301774 -1.857993 7 1 0 0.115000 -1.399690 -1.798903 8 8 0 -1.837827 2.255938 0.076001 9 8 0 -1.983628 -2.181351 0.094769 10 6 0 0.835634 0.694974 1.434179 11 6 0 1.302032 1.338895 0.290882 12 6 0 2.410089 0.726902 -0.494178 13 6 0 2.368523 -0.799110 -0.510690 14 6 0 1.255670 -1.370068 0.297934 15 6 0 0.825913 -0.700683 1.446280 16 1 0 0.320874 1.261515 2.225473 17 1 0 1.118672 2.415372 0.145466 18 1 0 2.419988 1.133123 -1.539339 19 1 0 2.321934 -1.177893 -1.565704 20 1 0 1.067102 -2.449580 0.180655 21 1 0 0.322587 -1.247010 2.258967 22 1 0 3.375619 1.050126 -0.010380 23 1 0 3.333517 -1.189028 -0.078386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539846 0.8704305 0.6596070 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 469.4721112041 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) = -0.508659738434E-01 A.U. after 15 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 -0.001599895 0.000328247 -0.000447193 2 8 0.001551797 0.000001616 -0.000073061 3 6 -0.001102490 0.000199921 -0.000505552 4 6 0.000472041 -0.001428277 -0.000881762 5 6 0.001531083 0.000986668 -0.000696744 6 1 0.000974592 -0.000343463 0.000300242 7 1 -0.001058504 -0.000452604 -0.000141115 8 8 -0.001108229 0.000140677 0.000200821 9 8 -0.000145821 -0.000308000 0.000126808 10 6 -0.001090853 -0.001341089 -0.000993582 11 6 -0.002780116 0.000360189 0.001024814 12 6 0.001731464 0.001369432 -0.000122385 13 6 0.001063224 -0.001818984 0.001514482 14 6 0.001916441 -0.000460878 -0.001399312 15 6 -0.003382396 0.003371195 0.000949691 16 1 0.000883442 0.000054939 0.000240606 17 1 0.001964100 -0.000749198 0.000731434 18 1 -0.000225623 0.000818430 -0.000260480 19 1 -0.000396336 -0.000631243 -0.000460566 20 1 0.001734593 0.000465378 -0.000006967 21 1 0.000187761 -0.000099489 0.000394498 22 1 -0.000812921 -0.000632744 0.000580871 23 1 -0.000307353 0.000169277 -0.000075548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382396 RMS 0.001102834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003025272 RMS 0.000520235 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 12 13 14 15 20 21 22 23 24 25 26 27 Eigenvalues --- -0.07222 -0.00090 0.00567 0.00777 0.01026 Eigenvalues --- 0.01150 0.01264 0.01406 0.01711 0.01979 Eigenvalues --- 0.02211 0.02524 0.02693 0.03029 0.03112 Eigenvalues --- 0.03499 0.03638 0.03768 0.03849 0.03951 Eigenvalues --- 0.04052 0.04148 0.04378 0.04446 0.04736 Eigenvalues --- 0.05954 0.07603 0.08019 0.08779 0.09769 Eigenvalues --- 0.09911 0.09988 0.11306 0.12103 0.14079 Eigenvalues --- 0.16162 0.16702 0.17129 0.21557 0.24272 Eigenvalues --- 0.29551 0.30338 0.31445 0.32291 0.33095 Eigenvalues --- 0.33275 0.35031 0.36660 0.36761 0.37465 Eigenvalues --- 0.40306 0.40610 0.41163 0.41403 0.42680 Eigenvalues --- 0.44953 0.46053 0.48338 0.60324 0.64309 Eigenvalues --- 0.83490 1.18849 1.196021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D20 D84 1 0.54228 0.54002 0.14873 -0.14484 -0.13998 D83 D18 D45 D57 D73 1 -0.13684 0.13455 0.13450 -0.13282 0.12650 RFO step: Lambda0=6.855898664D-07 Lambda=-1.35930702D-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)= 0.02752822 RMS(Int)= 0.00040524 Iteration 2 RMS(Cart)= 0.00051715 RMS(Int)= 0.00008086 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66210 0.00001 0.00000 0.00055 0.00057 2.66268 R2 2.81515 0.00034 0.00000 -0.00087 -0.00089 2.81426 R3 2.30681 -0.00033 0.00000 0.00009 0.00009 2.30690 R4 2.66425 0.00006 0.00000 -0.00083 -0.00080 2.66345 R5 2.81291 0.00032 0.00000 0.00042 0.00042 2.81332 R6 2.30696 -0.00022 0.00000 -0.00023 -0.00023 2.30674 R7 2.65669 0.00102 0.00000 0.00045 0.00036 2.65705 R8 2.06392 0.00010 0.00000 0.00112 0.00112 2.06504 R9 4.10998 -0.00026 0.00000 -0.00765 -0.00765 4.10233 R10 2.06552 -0.00005 0.00000 -0.00005 -0.00005 2.06546 R11 4.06324 0.00116 0.00000 0.00751 0.00749 4.07073 R12 2.63160 0.00060 0.00000 -0.00356 -0.00357 2.62803 R13 2.63757 0.00182 0.00000 -0.00037 -0.00031 2.63727 R14 2.08050 0.00002 0.00000 0.00002 0.00002 2.08052 R15 2.81477 0.00026 0.00000 0.00284 0.00282 2.81759 R16 2.08176 0.00027 0.00000 0.00073 0.00073 2.08249 R17 2.88498 -0.00136 0.00000 -0.00305 -0.00306 2.88192 R18 2.11909 -0.00028 0.00000 0.00115 0.00115 2.12023 R19 2.13027 -0.00028 0.00000 -0.00124 -0.00124 2.12902 R20 2.81456 0.00131 0.00000 -0.00196 -0.00196 2.81260 R21 2.12012 -0.00016 0.00000 0.00016 0.00016 2.12028 R22 2.12973 -0.00023 0.00000 -0.00040 -0.00040 2.12933 R23 2.63985 -0.00303 0.00000 0.00392 0.00399 2.64384 R24 2.08270 0.00014 0.00000 -0.00046 -0.00046 2.08224 R25 2.08065 -0.00031 0.00000 -0.00027 -0.00027 2.08038 A1 1.90226 -0.00007 0.00000 0.00065 0.00061 1.90286 A2 2.02958 -0.00002 0.00000 -0.00076 -0.00074 2.02884 A3 2.35131 0.00009 0.00000 0.00015 0.00016 2.35148 A4 1.88397 0.00023 0.00000 -0.00003 -0.00003 1.88393 A5 1.90091 0.00016 0.00000 -0.00012 -0.00015 1.90077 A6 2.02778 -0.00003 0.00000 0.00069 0.00069 2.02847 A7 2.35443 -0.00012 0.00000 -0.00050 -0.00049 2.35394 A8 1.86974 -0.00033 0.00000 0.00045 0.00044 1.87018 A9 2.10974 0.00005 0.00000 -0.00516 -0.00517 2.10457 A10 1.69388 0.00136 0.00000 0.03220 0.03235 1.72623 A11 2.20206 0.00008 0.00000 -0.00192 -0.00201 2.20005 A12 1.88401 -0.00013 0.00000 -0.00605 -0.00636 1.87765 A13 1.56790 -0.00064 0.00000 -0.00917 -0.00908 1.55882 A14 1.86719 0.00004 0.00000 -0.00062 -0.00057 1.86661 A15 2.10607 0.00001 0.00000 0.00342 0.00341 2.10948 A16 1.73167 0.00077 0.00000 -0.00484 -0.00477 1.72690 A17 2.21008 -0.00037 0.00000 -0.00564 -0.00568 2.20440 A18 1.86963 -0.00007 0.00000 0.00732 0.00714 1.87676 A19 1.54543 0.00004 0.00000 0.00326 0.00337 1.54880 A20 2.06214 -0.00030 0.00000 0.00200 0.00182 2.06396 A21 2.10450 0.00034 0.00000 -0.00010 -0.00006 2.10444 A22 2.10026 0.00005 0.00000 0.00057 0.00061 2.10087 A23 1.70346 -0.00058 0.00000 -0.00722 -0.00721 1.69625 A24 1.65240 0.00063 0.00000 -0.00374 -0.00375 1.64865 A25 1.66433 0.00044 0.00000 0.02351 0.02357 1.68790 A26 2.08504 -0.00023 0.00000 0.00759 0.00742 2.09245 A27 2.09956 0.00021 0.00000 -0.00222 -0.00218 2.09738 A28 2.04400 -0.00014 0.00000 -0.00977 -0.00970 2.03430 A29 1.97810 0.00008 0.00000 0.00350 0.00304 1.98114 A30 1.92726 -0.00001 0.00000 -0.00438 -0.00424 1.92302 A31 1.86832 0.00023 0.00000 0.00461 0.00469 1.87301 A32 1.93078 -0.00017 0.00000 -0.00659 -0.00645 1.92433 A33 1.89080 -0.00001 0.00000 0.00628 0.00637 1.89716 A34 1.86353 -0.00013 0.00000 -0.00315 -0.00319 1.86034 A35 1.97976 0.00039 0.00000 -0.00034 -0.00076 1.97900 A36 1.92706 -0.00031 0.00000 -0.00258 -0.00246 1.92461 A37 1.89480 -0.00004 0.00000 0.00323 0.00335 1.89815 A38 1.92846 -0.00012 0.00000 -0.00102 -0.00089 1.92757 A39 1.87432 -0.00014 0.00000 -0.00105 -0.00093 1.87339 A40 1.85403 0.00023 0.00000 0.00209 0.00203 1.85606 A41 1.65605 0.00002 0.00000 0.00342 0.00331 1.65936 A42 1.71847 -0.00049 0.00000 -0.00892 -0.00890 1.70956 A43 1.67526 0.00064 0.00000 0.00914 0.00918 1.68444 A44 2.08573 0.00022 0.00000 -0.00069 -0.00077 2.08495 A45 2.03259 0.00010 0.00000 0.00303 0.00308 2.03567 A46 2.09924 -0.00038 0.00000 -0.00354 -0.00350 2.09574 A47 2.05995 0.00022 0.00000 -0.00035 -0.00047 2.05948 A48 2.10104 -0.00001 0.00000 0.00170 0.00167 2.10272 A49 2.10555 -0.00008 0.00000 0.00188 0.00186 2.10741 D1 -0.02663 0.00058 0.00000 0.00577 0.00574 -0.02089 D2 3.12307 0.00060 0.00000 0.00139 0.00135 3.12442 D3 0.00630 -0.00022 0.00000 -0.00083 -0.00081 0.00549 D4 -2.69910 0.00053 0.00000 0.00665 0.00667 -2.69243 D5 1.94687 0.00002 0.00000 0.00505 0.00491 1.95178 D6 3.13766 -0.00025 0.00000 0.00469 0.00473 -3.14079 D7 0.43226 0.00050 0.00000 0.01217 0.01221 0.44447 D8 -1.20495 -0.00002 0.00000 0.01057 0.01045 -1.19450 D9 0.03625 -0.00070 0.00000 -0.00839 -0.00836 0.02789 D10 -3.09524 -0.00075 0.00000 -0.01461 -0.01458 -3.10982 D11 -0.03240 0.00057 0.00000 0.00788 0.00787 -0.02453 D12 2.66706 0.00019 0.00000 -0.00586 -0.00584 2.66122 D13 -1.97469 0.00027 0.00000 0.00208 0.00213 -1.97256 D14 3.09639 0.00064 0.00000 0.01577 0.01575 3.11214 D15 -0.48733 0.00026 0.00000 0.00203 0.00204 -0.48530 D16 1.15411 0.00034 0.00000 0.00997 0.01000 1.16411 D17 0.01546 -0.00021 0.00000 -0.00418 -0.00419 0.01128 D18 2.68713 -0.00089 0.00000 -0.00918 -0.00912 2.67801 D19 -1.82803 -0.00106 0.00000 -0.00145 -0.00148 -1.82951 D20 -2.65389 0.00022 0.00000 0.01150 0.01147 -2.64242 D21 0.01778 -0.00046 0.00000 0.00651 0.00653 0.02431 D22 1.78580 -0.00064 0.00000 0.01423 0.01418 1.79998 D23 1.82333 0.00114 0.00000 0.02978 0.02981 1.85314 D24 -1.78818 0.00046 0.00000 0.02478 0.02487 -1.76331 D25 -0.02016 0.00029 0.00000 0.03250 0.03252 0.01236 D26 0.95042 0.00001 0.00000 -0.02015 -0.02011 0.93031 D27 3.05501 -0.00020 0.00000 -0.01440 -0.01450 3.04051 D28 -1.17155 -0.00019 0.00000 -0.02153 -0.02153 -1.19308 D29 -0.98009 -0.00014 0.00000 -0.03174 -0.03169 -1.01178 D30 1.12450 -0.00035 0.00000 -0.02599 -0.02608 1.09843 D31 -3.10206 -0.00033 0.00000 -0.03311 -0.03311 -3.13517 D32 3.06431 0.00007 0.00000 -0.02438 -0.02435 3.03996 D33 -1.11429 -0.00014 0.00000 -0.01862 -0.01873 -1.13302 D34 0.94234 -0.00013 0.00000 -0.02575 -0.02576 0.91657 D35 -3.03482 0.00005 0.00000 -0.02371 -0.02360 -3.05842 D36 -0.92602 0.00019 0.00000 -0.02534 -0.02533 -0.95135 D37 1.20117 -0.00016 0.00000 -0.02872 -0.02871 1.17245 D38 -1.09618 0.00037 0.00000 -0.02415 -0.02403 -1.12021 D39 1.01262 0.00051 0.00000 -0.02577 -0.02576 0.98686 D40 3.13981 0.00017 0.00000 -0.02916 -0.02915 3.11066 D41 1.13913 -0.00002 0.00000 -0.02743 -0.02731 1.11182 D42 -3.03526 0.00012 0.00000 -0.02905 -0.02905 -3.06430 D43 -0.90807 -0.00022 0.00000 -0.03243 -0.03243 -0.94050 D44 1.14050 0.00047 0.00000 0.00236 0.00229 1.14279 D45 -0.60096 0.00013 0.00000 0.00928 0.00932 -0.59164 D46 2.89950 0.00068 0.00000 0.02517 0.02518 2.92468 D47 -1.80885 -0.00011 0.00000 -0.01211 -0.01217 -1.82102 D48 2.73287 -0.00046 0.00000 -0.00519 -0.00513 2.72774 D49 -0.04986 0.00010 0.00000 0.01070 0.01072 -0.03914 D50 -0.02567 0.00033 0.00000 0.01871 0.01873 -0.00695 D51 -2.97352 -0.00044 0.00000 -0.00005 -0.00003 -2.97355 D52 2.92417 0.00094 0.00000 0.03307 0.03308 2.95724 D53 -0.02368 0.00017 0.00000 0.01430 0.01432 -0.00936 D54 -1.16519 -0.00005 0.00000 -0.03722 -0.03718 -1.20237 D55 1.01215 -0.00021 0.00000 -0.04674 -0.04674 0.96541 D56 3.03439 -0.00024 0.00000 -0.05017 -0.05012 2.98427 D57 0.60556 -0.00039 0.00000 -0.04636 -0.04640 0.55917 D58 2.78291 -0.00056 0.00000 -0.05588 -0.05596 2.72695 D59 -1.47804 -0.00058 0.00000 -0.05931 -0.05934 -1.53738 D60 -2.88367 -0.00086 0.00000 -0.06036 -0.06033 -2.94400 D61 -0.70633 -0.00102 0.00000 -0.06988 -0.06989 -0.77622 D62 1.31591 -0.00105 0.00000 -0.07331 -0.07327 1.24264 D63 -0.03330 -0.00012 0.00000 0.05339 0.05338 0.02008 D64 2.14206 -0.00023 0.00000 0.04976 0.04972 2.19178 D65 -2.11525 -0.00016 0.00000 0.05271 0.05273 -2.06252 D66 -2.20874 -0.00005 0.00000 0.06172 0.06175 -2.14700 D67 -0.03338 -0.00016 0.00000 0.05809 0.05809 0.02471 D68 1.99250 -0.00008 0.00000 0.06104 0.06110 2.05359 D69 2.03738 0.00021 0.00000 0.06552 0.06550 2.10288 D70 -2.07044 0.00010 0.00000 0.06189 0.06183 -2.00861 D71 -0.04457 0.00017 0.00000 0.06484 0.06485 0.02028 D72 1.22763 -0.00027 0.00000 -0.03815 -0.03819 1.18944 D73 -0.56296 0.00024 0.00000 -0.02963 -0.02960 -0.59257 D74 2.95853 0.00048 0.00000 -0.02554 -0.02555 2.93298 D75 -0.94698 -0.00006 0.00000 -0.03367 -0.03367 -0.98065 D76 -2.73757 0.00045 0.00000 -0.02515 -0.02509 -2.76266 D77 0.78393 0.00069 0.00000 -0.02107 -0.02103 0.76289 D78 -2.96192 -0.00018 0.00000 -0.03503 -0.03510 -2.99702 D79 1.53067 0.00033 0.00000 -0.02652 -0.02651 1.50416 D80 -1.23102 0.00057 0.00000 -0.02243 -0.02246 -1.25348 D81 -1.13349 -0.00048 0.00000 -0.00704 -0.00695 -1.14044 D82 1.81383 0.00030 0.00000 0.01176 0.01184 1.82567 D83 0.62143 -0.00070 0.00000 -0.00857 -0.00861 0.61282 D84 -2.71444 0.00008 0.00000 0.01023 0.01018 -2.70425 D85 -2.91475 -0.00084 0.00000 -0.01134 -0.01133 -2.92608 D86 0.03257 -0.00006 0.00000 0.00746 0.00746 0.04003 Item Value Threshold Converged? Maximum Force 0.003025 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.101980 0.001800 NO RMS Displacement 0.027526 0.001200 NO Predicted change in Energy=-4.812460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095204 1.132600 -1.517556 2 8 0 -1.163514 -0.007501 -2.342699 3 6 0 -1.075342 -1.146653 -1.517425 4 6 0 -0.984002 -0.707898 -0.097735 5 6 0 -0.986290 0.698150 -0.097261 6 1 0 -1.345728 -1.351901 0.707599 7 1 0 -1.329407 1.344427 0.714672 8 8 0 -1.084909 -2.226726 -2.086100 9 8 0 -1.139488 2.212773 -2.084580 10 6 0 1.659912 -0.714092 -0.739473 11 6 0 1.042630 -1.360481 0.325975 12 6 0 1.078640 -0.751154 1.686315 13 6 0 1.085945 0.773788 1.669885 14 6 0 1.028227 1.350153 0.298866 15 6 0 1.658984 0.681394 -0.755778 16 1 0 1.987005 -1.280903 -1.624829 17 1 0 0.842388 -2.442995 0.276146 18 1 0 0.220437 -1.128875 2.302471 19 1 0 0.246910 1.173353 2.298587 20 1 0 0.826482 2.430908 0.225443 21 1 0 1.993282 1.229566 -1.650044 22 1 0 2.019620 -1.111459 2.190332 23 1 0 2.040157 1.136688 2.146800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409027 0.000000 3 C 2.279340 1.409439 0.000000 4 C 2.327163 2.358526 1.488747 0.000000 5 C 1.489244 2.360370 2.329828 1.406050 0.000000 6 H 3.344671 3.338402 2.250771 1.092771 2.231525 7 H 2.254455 3.347051 3.354443 2.234133 1.092995 8 O 3.407113 2.235392 1.220672 2.504119 3.538376 9 O 1.220758 2.235357 3.407568 3.535823 2.503396 10 C 3.406809 3.322851 2.876445 2.720689 3.067450 11 C 3.766218 3.717452 2.815964 2.170860 2.921233 12 C 4.305684 4.670463 3.880723 2.727490 3.089589 13 C 3.878909 4.665974 4.303278 3.099122 2.724460 14 C 2.802798 3.691181 3.736035 2.905500 2.154135 15 C 2.892999 3.310497 3.376152 3.057536 2.726059 16 H 3.916186 3.473134 3.067169 3.389282 3.884661 17 H 4.444830 4.100442 2.928326 2.546773 3.653805 18 H 4.630096 4.974978 4.033729 2.718251 3.248526 19 H 4.045477 4.992520 4.657546 3.285820 2.736181 20 H 2.901126 4.062177 4.410609 3.637912 2.528385 21 H 3.092847 3.460559 3.883357 3.876552 3.401674 22 H 5.337262 5.647959 4.829855 3.797350 4.188468 23 H 4.822656 5.632786 5.324146 4.193564 3.793086 6 7 8 9 10 6 H 0.000000 7 H 2.696387 0.000000 8 O 2.939065 4.545024 0.000000 9 O 4.532736 2.936989 4.439834 0.000000 10 C 3.396276 3.909996 3.411087 4.267610 0.000000 11 C 2.418669 3.618587 3.330902 4.831207 1.390696 12 C 2.682600 3.336801 4.592317 5.284373 2.494734 13 C 3.370100 2.659320 5.274762 4.595567 2.889330 14 C 3.619919 2.394027 4.790351 3.335253 2.395470 15 C 3.912039 3.395926 4.213771 3.455760 1.395582 16 H 4.068460 4.833654 3.247154 4.710849 1.100963 17 H 2.482839 4.387889 3.056380 5.583640 2.165395 18 H 2.246381 3.322702 4.708372 5.679985 3.390805 19 H 3.382993 2.241167 5.706116 4.713242 3.845625 20 H 4.388692 2.463259 5.539874 3.041189 3.393626 21 H 4.834401 4.079870 4.648802 3.312064 2.172115 22 H 3.685360 4.407373 5.400907 6.269399 2.978430 23 H 4.441688 3.667166 6.244681 5.401174 3.449716 11 12 13 14 15 11 C 0.000000 12 C 1.491006 0.000000 13 C 2.522513 1.525048 0.000000 14 C 2.710807 2.518540 1.488362 0.000000 15 C 2.391513 2.890123 2.494143 1.399059 0.000000 16 H 2.168828 3.474109 3.986077 3.397398 2.171050 17 H 1.102006 2.215111 3.514189 3.797765 3.390207 18 H 2.153179 1.121978 2.183895 3.288242 3.833977 19 H 3.308274 2.184119 1.122006 2.154205 3.400753 20 H 3.798876 3.510449 2.213545 1.101873 2.171785 21 H 3.393632 3.986366 3.471732 2.178100 1.100890 22 H 2.119516 1.126631 2.167204 3.258840 3.467556 23 H 3.247509 2.168066 1.126794 2.117647 2.962692 16 17 18 19 20 16 H 0.000000 17 H 2.504857 0.000000 18 H 4.309009 2.493938 0.000000 19 H 4.944137 4.186028 2.302383 0.000000 20 H 4.306723 4.874193 4.165741 2.493046 0.000000 21 H 2.510604 4.303774 4.932302 4.317946 2.514378 22 H 3.819061 2.612081 1.802759 2.893888 4.222882 23 H 4.480263 4.212853 2.910050 1.800032 2.615267 21 22 23 21 H 0.000000 22 H 4.497731 0.000000 23 H 3.798269 2.248663 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 -1.470102 -1.133886 -0.243704 2 8 0 -2.157428 0.014205 0.197688 3 6 0 -1.448129 1.145324 -0.253954 4 6 0 -0.275247 0.692546 -1.051268 5 6 0 -0.282227 -0.713419 -1.037436 6 1 0 0.139172 1.325914 -1.839461 7 1 0 0.143394 -1.370187 -1.800418 8 8 0 -1.897476 2.231119 0.076464 9 8 0 -1.948664 -2.208416 0.082815 10 6 0 0.847504 0.722063 1.426777 11 6 0 1.309470 1.353522 0.277046 12 6 0 2.400795 0.730445 -0.525378 13 6 0 2.385902 -0.794170 -0.492233 14 6 0 1.267779 -1.356726 0.313096 15 6 0 0.828186 -0.673159 1.451893 16 1 0 0.353831 1.300025 2.223249 17 1 0 1.151467 2.435205 0.137714 18 1 0 2.359281 1.096364 -1.585196 19 1 0 2.362790 -1.205488 -1.535871 20 1 0 1.081116 -2.437921 0.211612 21 1 0 0.327217 -1.209961 2.272158 22 1 0 3.378924 1.091476 -0.098507 23 1 0 3.347769 -1.155929 -0.030056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550482 0.8654774 0.6562295 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 469.1036269141 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) = -0.512165231710E-01 A.U. after 15 cycles Convg = 0.3054D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950780 0.000601154 -0.000573128 2 8 0.001237993 0.000118948 -0.000030824 3 6 -0.000632818 0.000175855 -0.000354053 4 6 0.000354211 -0.002517693 0.000263674 5 6 0.001444787 0.001529468 -0.000622031 6 1 0.000763854 -0.000276990 0.000136145 7 1 -0.000680521 -0.000103340 -0.000302658 8 8 -0.000787430 0.000175770 0.000148873 9 8 -0.000320786 -0.000287841 0.000131414 10 6 0.000614783 0.000008742 -0.002259791 11 6 -0.003157843 -0.000659989 0.003147442 12 6 0.000933399 0.000369238 -0.000230133 13 6 0.000789398 -0.001491444 0.001238316 14 6 0.002005966 -0.001641233 -0.004631386 15 6 -0.002948154 0.004055071 0.003268757 16 1 0.000363744 0.000145000 -0.000020959 17 1 0.000985255 -0.000367741 0.000372623 18 1 -0.000043514 0.000342139 -0.000106404 19 1 -0.000306894 -0.000439338 -0.000318444 20 1 0.001245948 0.000463287 0.000104876 21 1 -0.000268317 -0.000090268 0.000370240 22 1 -0.000428058 -0.000269583 0.000183039 23 1 -0.000214223 0.000160788 0.000084411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631386 RMS 0.001300359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004959143 RMS 0.000593292 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 14 15 16 17 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.07241 0.00130 0.00241 0.00549 0.01003 Eigenvalues --- 0.01089 0.01275 0.01390 0.01803 0.01985 Eigenvalues --- 0.02201 0.02522 0.02698 0.03034 0.03146 Eigenvalues --- 0.03496 0.03634 0.03766 0.03852 0.03949 Eigenvalues --- 0.04053 0.04152 0.04381 0.04445 0.04727 Eigenvalues --- 0.05951 0.07613 0.08027 0.08778 0.09779 Eigenvalues --- 0.09925 0.10047 0.11306 0.12117 0.14076 Eigenvalues --- 0.16208 0.16706 0.17123 0.21572 0.24349 Eigenvalues --- 0.29554 0.30366 0.31453 0.32322 0.33097 Eigenvalues --- 0.33285 0.35237 0.36677 0.36916 0.37479 Eigenvalues --- 0.40307 0.40612 0.41168 0.41559 0.43014 Eigenvalues --- 0.44983 0.48175 0.49459 0.60427 0.64339 Eigenvalues --- 0.83555 1.18849 1.196051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D20 1 0.54312 0.53647 0.15282 -0.14817 -0.14057 D18 D83 D15 D45 D73 1 0.13824 -0.13511 0.13463 0.13427 0.12915 RFO step: Lambda0=1.975894518D-06 Lambda=-5.95694118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01746194 RMS(Int)= 0.00030777 Iteration 2 RMS(Cart)= 0.00037420 RMS(Int)= 0.00007960 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66268 -0.00004 0.00000 -0.00009 -0.00012 2.66256 R2 2.81426 0.00035 0.00000 -0.00069 -0.00067 2.81359 R3 2.30690 -0.00030 0.00000 -0.00030 -0.00030 2.30660 R4 2.66345 0.00027 0.00000 -0.00098 -0.00101 2.66244 R5 2.81332 0.00028 0.00000 0.00146 0.00147 2.81479 R6 2.30674 -0.00022 0.00000 -0.00016 -0.00016 2.30658 R7 2.65705 0.00172 0.00000 0.00479 0.00481 2.66186 R8 2.06504 0.00001 0.00000 0.00039 0.00039 2.06543 R9 4.10233 -0.00072 0.00000 -0.01926 -0.01927 4.08306 R10 2.06546 -0.00007 0.00000 -0.00025 -0.00025 2.06521 R11 4.07073 0.00043 0.00000 0.00898 0.00898 4.07970 R12 2.62803 0.00253 0.00000 0.00448 0.00450 2.63253 R13 2.63727 0.00148 0.00000 0.00220 0.00221 2.63948 R14 2.08052 0.00005 0.00000 -0.00055 -0.00055 2.07997 R15 2.81759 -0.00053 0.00000 -0.00005 -0.00002 2.81757 R16 2.08249 0.00017 0.00000 0.00081 0.00081 2.08330 R17 2.88192 -0.00056 0.00000 -0.00452 -0.00451 2.87741 R18 2.12023 -0.00014 0.00000 0.00095 0.00095 2.12119 R19 2.12902 -0.00019 0.00000 -0.00116 -0.00116 2.12787 R20 2.81260 0.00174 0.00000 0.00314 0.00312 2.81572 R21 2.12028 -0.00011 0.00000 0.00098 0.00098 2.12126 R22 2.12933 -0.00009 0.00000 -0.00144 -0.00144 2.12789 R23 2.64384 -0.00496 0.00000 -0.00665 -0.00665 2.63719 R24 2.08224 0.00022 0.00000 0.00052 0.00052 2.08276 R25 2.08038 -0.00043 0.00000 -0.00016 -0.00016 2.08022 A1 1.90286 -0.00023 0.00000 0.00064 0.00027 1.90314 A2 2.02884 0.00007 0.00000 -0.00054 -0.00041 2.02843 A3 2.35148 0.00016 0.00000 -0.00016 -0.00002 2.35145 A4 1.88393 0.00040 0.00000 0.00034 -0.00024 1.88370 A5 1.90077 0.00025 0.00000 0.00256 0.00216 1.90292 A6 2.02847 -0.00014 0.00000 -0.00024 -0.00012 2.02835 A7 2.35394 -0.00011 0.00000 -0.00225 -0.00213 2.35180 A8 1.87018 -0.00063 0.00000 -0.00293 -0.00311 1.86707 A9 2.10457 0.00016 0.00000 -0.00194 -0.00185 2.10272 A10 1.72623 0.00116 0.00000 0.01679 0.01687 1.74311 A11 2.20005 0.00037 0.00000 0.00145 0.00150 2.20155 A12 1.87765 -0.00019 0.00000 -0.00004 -0.00006 1.87759 A13 1.55882 -0.00056 0.00000 -0.00784 -0.00785 1.55097 A14 1.86661 0.00023 0.00000 0.00095 0.00077 1.86739 A15 2.10948 -0.00014 0.00000 -0.00654 -0.00650 2.10298 A16 1.72690 0.00033 0.00000 0.01360 0.01366 1.74056 A17 2.20440 -0.00031 0.00000 -0.00033 -0.00029 2.20410 A18 1.87676 -0.00005 0.00000 0.00114 0.00111 1.87787 A19 1.54880 0.00018 0.00000 -0.00178 -0.00176 1.54704 A20 2.06396 -0.00050 0.00000 -0.00110 -0.00112 2.06285 A21 2.10444 0.00048 0.00000 0.00155 0.00156 2.10599 A22 2.10087 0.00005 0.00000 0.00021 0.00022 2.10109 A23 1.69625 -0.00067 0.00000 -0.00986 -0.00985 1.68639 A24 1.64865 0.00077 0.00000 0.00761 0.00763 1.65627 A25 1.68790 0.00014 0.00000 0.02509 0.02513 1.71303 A26 2.09245 -0.00046 0.00000 0.00183 0.00178 2.09424 A27 2.09738 0.00039 0.00000 -0.00404 -0.00405 2.09334 A28 2.03430 -0.00001 0.00000 -0.00589 -0.00612 2.02818 A29 1.98114 -0.00026 0.00000 0.00121 0.00118 1.98232 A30 1.92302 -0.00004 0.00000 -0.00303 -0.00302 1.92001 A31 1.87301 0.00029 0.00000 0.00246 0.00242 1.87544 A32 1.92433 0.00017 0.00000 -0.00581 -0.00581 1.91851 A33 1.89716 -0.00004 0.00000 0.00640 0.00640 1.90357 A34 1.86034 -0.00011 0.00000 -0.00094 -0.00092 1.85941 A35 1.97900 0.00056 0.00000 0.00246 0.00237 1.98137 A36 1.92461 -0.00039 0.00000 -0.00661 -0.00659 1.91802 A37 1.89815 -0.00004 0.00000 0.00673 0.00671 1.90486 A38 1.92757 -0.00008 0.00000 -0.00608 -0.00609 1.92149 A39 1.87339 -0.00025 0.00000 0.00376 0.00376 1.87715 A40 1.85606 0.00018 0.00000 0.00019 0.00021 1.85626 A41 1.65936 -0.00024 0.00000 -0.00519 -0.00514 1.65422 A42 1.70956 0.00003 0.00000 -0.01776 -0.01770 1.69186 A43 1.68444 0.00042 0.00000 0.03030 0.03032 1.71476 A44 2.08495 0.00020 0.00000 0.00762 0.00749 2.09245 A45 2.03567 0.00012 0.00000 -0.00836 -0.00837 2.02730 A46 2.09574 -0.00040 0.00000 -0.00194 -0.00182 2.09391 A47 2.05948 0.00066 0.00000 0.00309 0.00304 2.06253 A48 2.10272 -0.00012 0.00000 -0.00310 -0.00309 2.09963 A49 2.10741 -0.00048 0.00000 -0.00062 -0.00060 2.10681 D1 -0.02089 0.00044 0.00000 0.05349 0.05345 0.03256 D2 3.12442 0.00047 0.00000 0.06629 0.06627 -3.09249 D3 0.00549 -0.00024 0.00000 -0.03144 -0.03142 -0.02593 D4 -2.69243 0.00029 0.00000 -0.01974 -0.01975 -2.71218 D5 1.95178 -0.00010 0.00000 -0.02462 -0.02460 1.92718 D6 -3.14079 -0.00028 0.00000 -0.04761 -0.04761 3.09478 D7 0.44447 0.00025 0.00000 -0.03591 -0.03594 0.40853 D8 -1.19450 -0.00014 0.00000 -0.04080 -0.04079 -1.23529 D9 0.02789 -0.00046 0.00000 -0.05478 -0.05480 -0.02691 D10 -3.10982 -0.00049 0.00000 -0.07201 -0.07206 3.10131 D11 -0.02453 0.00033 0.00000 0.03520 0.03519 0.01066 D12 2.66122 0.00020 0.00000 0.02895 0.02895 2.69017 D13 -1.97256 0.00027 0.00000 0.02948 0.02950 -1.94306 D14 3.11214 0.00036 0.00000 0.05702 0.05699 -3.11405 D15 -0.48530 0.00024 0.00000 0.05077 0.05076 -0.43454 D16 1.16411 0.00030 0.00000 0.05130 0.05130 1.21541 D17 0.01128 -0.00005 0.00000 -0.00227 -0.00225 0.00903 D18 2.67801 -0.00056 0.00000 -0.01680 -0.01681 2.66119 D19 -1.82951 -0.00050 0.00000 -0.01840 -0.01839 -1.84790 D20 -2.64242 0.00018 0.00000 0.00566 0.00569 -2.63674 D21 0.02431 -0.00032 0.00000 -0.00887 -0.00888 0.01543 D22 1.79998 -0.00027 0.00000 -0.01047 -0.01046 1.78952 D23 1.85314 0.00091 0.00000 0.01541 0.01543 1.86857 D24 -1.76331 0.00041 0.00000 0.00087 0.00087 -1.76244 D25 0.01236 0.00046 0.00000 -0.00073 -0.00071 0.01165 D26 0.93031 0.00009 0.00000 -0.00022 -0.00027 0.93004 D27 3.04051 -0.00034 0.00000 0.00147 0.00135 3.04186 D28 -1.19308 -0.00020 0.00000 0.00053 0.00056 -1.19252 D29 -1.01178 0.00037 0.00000 -0.00375 -0.00368 -1.01546 D30 1.09843 -0.00005 0.00000 -0.00206 -0.00207 1.09636 D31 -3.13517 0.00008 0.00000 -0.00300 -0.00285 -3.13802 D32 3.03996 0.00024 0.00000 -0.00223 -0.00223 3.03773 D33 -1.13302 -0.00018 0.00000 -0.00053 -0.00062 -1.13363 D34 0.91657 -0.00005 0.00000 -0.00147 -0.00140 0.91517 D35 -3.05842 0.00006 0.00000 -0.00382 -0.00376 -3.06218 D36 -0.95135 0.00022 0.00000 -0.00042 -0.00029 -0.95165 D37 1.17245 -0.00009 0.00000 0.00077 0.00078 1.17323 D38 -1.12021 0.00042 0.00000 0.00298 0.00292 -1.11729 D39 0.98686 0.00058 0.00000 0.00638 0.00639 0.99325 D40 3.11066 0.00027 0.00000 0.00757 0.00747 3.11813 D41 1.11182 0.00015 0.00000 0.00219 0.00217 1.11399 D42 -3.06430 0.00031 0.00000 0.00559 0.00564 -3.05866 D43 -0.94050 0.00000 0.00000 0.00677 0.00672 -0.93378 D44 1.14279 0.00040 0.00000 0.00881 0.00882 1.15161 D45 -0.59164 0.00001 0.00000 0.00542 0.00542 -0.58621 D46 2.92468 0.00025 0.00000 0.03138 0.03141 2.95608 D47 -1.82102 0.00016 0.00000 0.00462 0.00461 -1.81641 D48 2.72774 -0.00023 0.00000 0.00122 0.00122 2.72895 D49 -0.03914 0.00001 0.00000 0.02718 0.02720 -0.01194 D50 -0.00695 0.00012 0.00000 0.00549 0.00550 -0.00145 D51 -2.97355 -0.00020 0.00000 0.00961 0.00960 -2.96394 D52 2.95724 0.00040 0.00000 0.00983 0.00983 2.96708 D53 -0.00936 0.00008 0.00000 0.01394 0.01394 0.00458 D54 -1.20237 -0.00003 0.00000 0.00694 0.00692 -1.19545 D55 0.96541 -0.00003 0.00000 -0.00216 -0.00218 0.96323 D56 2.98427 -0.00002 0.00000 -0.00349 -0.00351 2.98076 D57 0.55917 -0.00044 0.00000 0.00033 0.00033 0.55950 D58 2.72695 -0.00044 0.00000 -0.00877 -0.00878 2.71817 D59 -1.53738 -0.00043 0.00000 -0.01010 -0.01010 -1.54748 D60 -2.94400 -0.00059 0.00000 -0.02441 -0.02436 -2.96837 D61 -0.77622 -0.00058 0.00000 -0.03351 -0.03347 -0.80969 D62 1.24264 -0.00057 0.00000 -0.03484 -0.03480 1.20784 D63 0.02008 -0.00023 0.00000 -0.01557 -0.01554 0.00454 D64 2.19178 -0.00021 0.00000 -0.02690 -0.02688 2.16490 D65 -2.06252 -0.00024 0.00000 -0.02648 -0.02648 -2.08899 D66 -2.14700 -0.00012 0.00000 -0.00797 -0.00796 -2.15495 D67 0.02471 -0.00010 0.00000 -0.01930 -0.01930 0.00541 D68 2.05359 -0.00013 0.00000 -0.01888 -0.01889 2.03470 D69 2.10288 -0.00005 0.00000 -0.00730 -0.00727 2.09561 D70 -2.00861 -0.00004 0.00000 -0.01863 -0.01861 -2.02722 D71 0.02028 -0.00007 0.00000 -0.01821 -0.01820 0.00208 D72 1.18944 -0.00011 0.00000 0.00360 0.00361 1.19305 D73 -0.59257 -0.00004 0.00000 0.02582 0.02585 -0.56671 D74 2.93298 0.00026 0.00000 0.03372 0.03371 2.96669 D75 -0.98065 0.00004 0.00000 0.01522 0.01523 -0.96542 D76 -2.76266 0.00011 0.00000 0.03744 0.03747 -2.72519 D77 0.76289 0.00041 0.00000 0.04534 0.04533 0.80822 D78 -2.99702 0.00001 0.00000 0.01607 0.01608 -2.98095 D79 1.50416 0.00008 0.00000 0.03829 0.03832 1.54248 D80 -1.25348 0.00038 0.00000 0.04619 0.04618 -1.20730 D81 -1.14044 -0.00024 0.00000 -0.00700 -0.00696 -1.14740 D82 1.82567 0.00012 0.00000 -0.01138 -0.01134 1.81432 D83 0.61282 -0.00046 0.00000 -0.02188 -0.02190 0.59092 D84 -2.70425 -0.00010 0.00000 -0.02626 -0.02628 -2.73053 D85 -2.92608 -0.00065 0.00000 -0.03137 -0.03139 -2.95747 D86 0.04003 -0.00029 0.00000 -0.03575 -0.03577 0.00425 Item Value Threshold Converged? Maximum Force 0.004959 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.113302 0.001800 NO RMS Displacement 0.017460 0.001200 NO Predicted change in Energy=-3.148626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095159 1.131487 -1.524950 2 8 0 -1.129795 -0.008308 -2.352504 3 6 0 -1.079211 -1.147117 -1.524515 4 6 0 -0.971211 -0.710700 -0.104458 5 6 0 -0.973186 0.697892 -0.105828 6 1 0 -1.329835 -1.355011 0.702296 7 1 0 -1.320456 1.344966 0.703524 8 8 0 -1.144866 -2.227423 -2.088844 9 8 0 -1.185541 2.210272 -2.088797 10 6 0 1.655291 -0.713187 -0.740806 11 6 0 1.043172 -1.359982 0.330468 12 6 0 1.082660 -0.750082 1.690441 13 6 0 1.085726 0.772501 1.675285 14 6 0 1.042449 1.353686 0.303973 15 6 0 1.656325 0.683492 -0.755048 16 1 0 1.979032 -1.279203 -1.627540 17 1 0 0.868981 -2.447803 0.289636 18 1 0 0.220991 -1.124743 2.304546 19 1 0 0.228726 1.162311 2.286558 20 1 0 0.870738 2.440618 0.242160 21 1 0 1.977108 1.229488 -1.655468 22 1 0 2.019806 -1.114774 2.197071 23 1 0 2.024992 1.144783 2.172413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408964 0.000000 3 C 2.278660 1.408904 0.000000 4 C 2.329552 2.360554 1.489525 0.000000 5 C 1.488889 2.360254 2.329801 1.408594 0.000000 6 H 3.346396 3.344462 2.250493 1.092977 2.234876 7 H 2.249984 3.347687 3.351542 2.236195 1.092864 8 O 3.406277 2.234773 1.220589 2.503676 3.538261 9 O 1.220602 2.234893 3.406139 3.537741 2.502909 10 C 3.403334 3.294106 2.877498 2.702491 3.050120 11 C 3.771266 3.707715 2.826797 2.160663 2.913915 12 C 4.315314 4.668040 3.894517 2.727930 3.090261 13 C 3.889297 4.662755 4.314001 3.098122 2.723426 14 C 2.822003 3.691957 3.754840 2.912616 2.158886 15 C 2.892078 3.285258 3.380291 3.044829 2.708509 16 H 3.908017 3.435921 3.062827 3.368518 3.865243 17 H 4.467872 4.114261 2.962832 2.561082 3.666792 18 H 4.635500 4.975859 4.043852 2.719574 3.249302 19 H 4.034999 4.973614 4.644184 3.265728 2.717313 20 H 2.949788 4.090434 4.449189 3.666568 2.560907 21 H 3.076599 3.416262 3.873820 3.855197 3.374643 22 H 5.348096 5.642950 4.843052 3.795589 4.188926 23 H 4.837976 5.635351 5.343796 4.195735 3.791987 6 7 8 9 10 6 H 0.000000 7 H 2.699993 0.000000 8 O 2.930150 4.537633 0.000000 9 O 4.530150 2.926433 4.437881 0.000000 10 C 3.377197 3.895787 3.457022 4.293486 0.000000 11 C 2.401966 3.611461 3.375357 4.854556 1.393076 12 C 2.676285 3.337394 4.628974 5.309527 2.498045 13 C 3.362729 2.657395 5.305068 4.625381 2.892951 14 C 3.622627 2.396464 4.830555 3.379797 2.395642 15 C 3.898268 3.380267 4.254305 3.490866 1.396752 16 H 4.047528 4.817338 3.297069 4.733256 1.100673 17 H 2.489834 4.398867 3.124310 5.619222 2.165406 18 H 2.241716 3.322468 4.731104 5.692286 3.391277 19 H 3.357963 2.222460 5.702736 4.716154 3.836341 20 H 4.411467 2.492918 5.593464 3.116841 3.395325 21 H 4.813996 4.056120 4.678116 3.339470 2.171212 22 H 3.675889 4.408895 5.442628 6.300702 2.987518 23 H 4.434532 3.659198 6.291112 5.440652 3.474993 11 12 13 14 15 11 C 0.000000 12 C 1.490994 0.000000 13 C 2.521473 1.522662 0.000000 14 C 2.713797 2.519871 1.490015 0.000000 15 C 2.393760 2.892169 2.498004 1.395539 0.000000 16 H 2.171672 3.477421 3.989504 3.397062 2.171993 17 H 1.102436 2.211373 3.512458 3.805471 3.393565 18 H 2.151349 1.122483 2.177905 3.289330 3.832885 19 H 3.294173 2.177569 1.122522 2.151607 3.393917 20 H 3.805534 3.510413 2.209679 1.102147 2.167732 21 H 3.394339 3.989216 3.478120 2.174494 1.100805 22 H 2.120884 1.126018 2.169464 3.260727 3.475756 23 H 3.260457 2.170438 1.126033 2.121343 2.986424 16 17 18 19 20 16 H 0.000000 17 H 2.504677 0.000000 18 H 4.309973 2.496045 0.000000 19 H 4.934038 4.174991 2.287138 0.000000 20 H 4.308266 4.888652 4.169821 2.495158 0.000000 21 H 2.508847 4.305095 4.930321 4.312879 2.508363 22 H 3.828362 2.596088 1.802050 2.898464 4.216971 23 H 4.507490 4.217569 2.902176 1.799974 2.595644 21 22 23 21 H 0.000000 22 H 4.509928 0.000000 23 H 3.829118 2.259698 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 -1.468705 -1.137104 -0.238951 2 8 0 -2.140277 0.006706 0.236304 3 6 0 -1.456929 1.141520 -0.243530 4 6 0 -0.273489 0.698433 -1.032091 5 6 0 -0.276767 -0.710123 -1.022379 6 1 0 0.140157 1.336667 -1.817046 7 1 0 0.145033 -1.363191 -1.790454 8 8 0 -1.940633 2.224329 0.045250 9 8 0 -1.968800 -2.213463 0.046053 10 6 0 0.847599 0.718330 1.426816 11 6 0 1.312813 1.356328 0.279125 12 6 0 2.406568 0.739702 -0.524949 13 6 0 2.395478 -0.782746 -0.501917 14 6 0 1.289635 -1.357133 0.314989 15 6 0 0.836061 -0.678232 1.446754 16 1 0 0.350343 1.290610 2.224759 17 1 0 1.173902 2.443389 0.159267 18 1 0 2.357892 1.106567 -1.584670 19 1 0 2.346925 -1.180290 -1.550561 20 1 0 1.134235 -2.444644 0.226122 21 1 0 0.325439 -1.217879 2.259046 22 1 0 3.383967 1.106842 -0.103268 23 1 0 3.366198 -1.152499 -0.067249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579533 0.8595418 0.6519755 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 468.7742760713 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) = -0.514545483939E-01 A.U. after 15 cycles Convg = 0.3210D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347409 0.000163617 -0.000177815 2 8 -0.000578138 -0.000009655 0.000066752 3 6 -0.000522208 -0.000078139 0.000118939 4 6 0.000600043 -0.000763072 0.000026355 5 6 0.000705654 0.000743583 -0.000079813 6 1 0.000152078 0.000021663 0.000045649 7 1 -0.000486299 -0.000181522 0.000010913 8 8 0.000374783 -0.000024400 -0.000022034 9 8 0.000588458 0.000039075 -0.000069825 10 6 0.000075624 0.000548917 -0.000272071 11 6 -0.000723878 -0.000095698 0.000713544 12 6 0.000100136 -0.000330588 -0.000315650 13 6 0.000025430 -0.000111403 0.000375297 14 6 0.000964568 -0.000947071 -0.001640109 15 6 -0.001442426 0.000891450 0.001041350 16 1 0.000234377 0.000063296 0.000034512 17 1 -0.000055912 0.000024820 0.000001146 18 1 0.000097407 -0.000045050 0.000039204 19 1 -0.000017713 0.000065063 0.000007438 20 1 -0.000134802 0.000098979 -0.000254059 21 1 0.000313411 0.000046325 0.000361358 22 1 -0.000045635 -0.000067047 0.000073826 23 1 0.000122453 -0.000053145 -0.000084910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640109 RMS 0.000455495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001964601 RMS 0.000210313 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 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.07283 0.00109 0.00451 0.00801 0.01007 Eigenvalues --- 0.01110 0.01296 0.01383 0.01764 0.01973 Eigenvalues --- 0.02213 0.02545 0.02702 0.03039 0.03175 Eigenvalues --- 0.03482 0.03629 0.03781 0.03940 0.03980 Eigenvalues --- 0.04069 0.04162 0.04398 0.04512 0.04778 Eigenvalues --- 0.05946 0.07617 0.08028 0.08780 0.09780 Eigenvalues --- 0.09923 0.10051 0.11307 0.12113 0.14068 Eigenvalues --- 0.16221 0.16707 0.17109 0.21611 0.24414 Eigenvalues --- 0.29550 0.30375 0.31460 0.32329 0.33101 Eigenvalues --- 0.33298 0.35257 0.36681 0.36929 0.37489 Eigenvalues --- 0.40307 0.40612 0.41159 0.41571 0.43108 Eigenvalues --- 0.44987 0.48231 0.49978 0.60560 0.64346 Eigenvalues --- 0.83570 1.18848 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D45 1 0.54896 0.54171 0.14824 -0.14342 0.13592 D83 D18 D20 D57 D73 1 -0.13586 0.13548 -0.13546 -0.12978 0.12968 RFO step: Lambda0=2.342865426D-06 Lambda=-1.04181201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01099085 RMS(Int)= 0.00009209 Iteration 2 RMS(Cart)= 0.00011445 RMS(Int)= 0.00001660 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00006 0.00000 -0.00003 -0.00003 2.66253 R2 2.81359 0.00017 0.00000 0.00082 0.00080 2.81439 R3 2.30660 0.00002 0.00000 -0.00008 -0.00008 2.30653 R4 2.66244 0.00012 0.00000 0.00010 0.00012 2.66256 R5 2.81479 -0.00004 0.00000 -0.00070 -0.00069 2.81410 R6 2.30658 0.00001 0.00000 -0.00004 -0.00004 2.30654 R7 2.66186 0.00059 0.00000 -0.00026 -0.00028 2.66158 R8 2.06543 -0.00003 0.00000 -0.00020 -0.00020 2.06523 R9 4.08306 -0.00039 0.00000 0.00386 0.00386 4.08692 R10 2.06521 0.00006 0.00000 0.00009 0.00009 2.06530 R11 4.07970 -0.00010 0.00000 0.00673 0.00673 4.08644 R12 2.63253 0.00050 0.00000 -0.00024 -0.00025 2.63229 R13 2.63948 -0.00006 0.00000 0.00109 0.00109 2.64057 R14 2.07997 0.00001 0.00000 -0.00008 -0.00008 2.07989 R15 2.81757 -0.00042 0.00000 -0.00103 -0.00102 2.81655 R16 2.08330 -0.00002 0.00000 -0.00017 -0.00017 2.08313 R17 2.87741 0.00009 0.00000 0.00053 0.00054 2.87795 R18 2.12119 -0.00004 0.00000 -0.00016 -0.00016 2.12102 R19 2.12787 0.00002 0.00000 0.00025 0.00025 2.12811 R20 2.81572 0.00045 0.00000 0.00128 0.00128 2.81700 R21 2.12126 0.00004 0.00000 -0.00014 -0.00014 2.12112 R22 2.12789 0.00005 0.00000 0.00013 0.00013 2.12802 R23 2.63719 -0.00196 0.00000 -0.00540 -0.00539 2.63179 R24 2.08276 0.00013 0.00000 0.00057 0.00057 2.08332 R25 2.08022 -0.00018 0.00000 -0.00035 -0.00035 2.07987 A1 1.90314 -0.00014 0.00000 -0.00032 -0.00042 1.90271 A2 2.02843 0.00005 0.00000 -0.00007 -0.00004 2.02839 A3 2.35145 0.00009 0.00000 0.00056 0.00058 2.35204 A4 1.88370 0.00017 0.00000 0.00069 0.00062 1.88431 A5 1.90292 0.00005 0.00000 -0.00015 -0.00019 1.90273 A6 2.02835 -0.00001 0.00000 0.00003 0.00005 2.02840 A7 2.35180 -0.00004 0.00000 0.00020 0.00021 2.35202 A8 1.86707 -0.00013 0.00000 0.00051 0.00049 1.86756 A9 2.10272 -0.00003 0.00000 0.00050 0.00051 2.10323 A10 1.74311 0.00025 0.00000 0.00125 0.00129 1.74440 A11 2.20155 0.00016 0.00000 0.00051 0.00052 2.20208 A12 1.87759 -0.00007 0.00000 0.00055 0.00051 1.87810 A13 1.55097 -0.00013 0.00000 -0.00439 -0.00438 1.54659 A14 1.86739 0.00005 0.00000 0.00005 0.00002 1.86740 A15 2.10298 0.00002 0.00000 0.00013 0.00014 2.10312 A16 1.74056 -0.00004 0.00000 0.00522 0.00525 1.74581 A17 2.20410 -0.00008 0.00000 -0.00221 -0.00220 2.20191 A18 1.87787 -0.00010 0.00000 -0.00080 -0.00083 1.87704 A19 1.54704 0.00015 0.00000 0.00014 0.00015 1.54719 A20 2.06285 -0.00003 0.00000 0.00043 0.00043 2.06328 A21 2.10599 0.00014 0.00000 0.00139 0.00139 2.10738 A22 2.10109 -0.00010 0.00000 -0.00127 -0.00127 2.09982 A23 1.68639 -0.00016 0.00000 0.00274 0.00274 1.68913 A24 1.65627 0.00030 0.00000 -0.00151 -0.00153 1.65475 A25 1.71303 -0.00008 0.00000 -0.00293 -0.00291 1.71012 A26 2.09424 -0.00020 0.00000 -0.00155 -0.00155 2.09269 A27 2.09334 0.00022 0.00000 0.00087 0.00087 2.09421 A28 2.02818 -0.00005 0.00000 0.00127 0.00127 2.02945 A29 1.98232 -0.00019 0.00000 -0.00033 -0.00034 1.98198 A30 1.92001 0.00003 0.00000 0.00155 0.00155 1.92156 A31 1.87544 0.00009 0.00000 -0.00020 -0.00019 1.87524 A32 1.91851 0.00013 0.00000 0.00060 0.00060 1.91912 A33 1.90357 0.00002 0.00000 -0.00005 -0.00004 1.90352 A34 1.85941 -0.00009 0.00000 -0.00172 -0.00172 1.85769 A35 1.98137 0.00007 0.00000 0.00069 0.00067 1.98204 A36 1.91802 -0.00001 0.00000 0.00104 0.00104 1.91906 A37 1.90486 -0.00001 0.00000 -0.00129 -0.00128 1.90357 A38 1.92149 0.00000 0.00000 -0.00047 -0.00047 1.92102 A39 1.87715 -0.00009 0.00000 -0.00156 -0.00156 1.87559 A40 1.85626 0.00005 0.00000 0.00160 0.00160 1.85786 A41 1.65422 -0.00001 0.00000 -0.00014 -0.00016 1.65406 A42 1.69186 0.00011 0.00000 -0.00302 -0.00302 1.68884 A43 1.71476 -0.00006 0.00000 -0.00443 -0.00441 1.71035 A44 2.09245 0.00003 0.00000 0.00115 0.00114 2.09359 A45 2.02730 0.00010 0.00000 0.00165 0.00165 2.02895 A46 2.09391 -0.00015 0.00000 0.00022 0.00019 2.09411 A47 2.06253 0.00027 0.00000 0.00089 0.00089 2.06341 A48 2.09963 -0.00001 0.00000 0.00058 0.00056 2.10019 A49 2.10681 -0.00022 0.00000 0.00021 0.00018 2.10699 D1 0.03256 -0.00020 0.00000 -0.02297 -0.02298 0.00959 D2 -3.09249 -0.00026 0.00000 -0.03134 -0.03135 -3.12384 D3 -0.02593 0.00020 0.00000 0.02083 0.02083 -0.00510 D4 -2.71218 0.00025 0.00000 0.02540 0.02541 -2.68677 D5 1.92718 0.00009 0.00000 0.02206 0.02203 1.94921 D6 3.09478 0.00027 0.00000 0.03139 0.03139 3.12618 D7 0.40853 0.00033 0.00000 0.03596 0.03597 0.44450 D8 -1.23529 0.00017 0.00000 0.03262 0.03259 -1.20270 D9 -0.02691 0.00013 0.00000 0.01655 0.01656 -0.01035 D10 3.10131 0.00025 0.00000 0.02188 0.02189 3.12321 D11 0.01066 -0.00001 0.00000 -0.00349 -0.00349 0.00717 D12 2.69017 0.00003 0.00000 -0.00043 -0.00044 2.68973 D13 -1.94306 0.00001 0.00000 -0.00475 -0.00472 -1.94778 D14 -3.11405 -0.00016 0.00000 -0.01022 -0.01023 -3.12428 D15 -0.43454 -0.00012 0.00000 -0.00716 -0.00717 -0.44171 D16 1.21541 -0.00014 0.00000 -0.01148 -0.01145 1.20396 D17 0.00903 -0.00011 0.00000 -0.01025 -0.01025 -0.00122 D18 2.66119 -0.00013 0.00000 -0.01432 -0.01432 2.64688 D19 -1.84790 -0.00005 0.00000 -0.01583 -0.01583 -1.86373 D20 -2.63674 -0.00008 0.00000 -0.01353 -0.01353 -2.65026 D21 0.01543 -0.00010 0.00000 -0.01760 -0.01760 -0.00217 D22 1.78952 -0.00002 0.00000 -0.01910 -0.01911 1.77041 D23 1.86857 0.00009 0.00000 -0.00839 -0.00838 1.86020 D24 -1.76244 0.00006 0.00000 -0.01246 -0.01245 -1.77489 D25 0.01165 0.00014 0.00000 -0.01397 -0.01396 -0.00231 D26 0.93004 0.00022 0.00000 0.01502 0.01501 0.94505 D27 3.04186 0.00004 0.00000 0.01363 0.01361 3.05547 D28 -1.19252 0.00004 0.00000 0.01412 0.01411 -1.17841 D29 -1.01546 0.00028 0.00000 0.01378 0.01379 -1.00167 D30 1.09636 0.00011 0.00000 0.01238 0.01239 1.10875 D31 -3.13802 0.00011 0.00000 0.01288 0.01289 -3.12513 D32 3.03773 0.00018 0.00000 0.01480 0.01480 3.05253 D33 -1.13363 0.00001 0.00000 0.01340 0.01340 -1.12024 D34 0.91517 0.00001 0.00000 0.01390 0.01390 0.92907 D35 -3.06218 0.00004 0.00000 0.01004 0.01007 -3.05211 D36 -0.95165 0.00009 0.00000 0.01067 0.01070 -0.94095 D37 1.17323 -0.00005 0.00000 0.00913 0.00915 1.18239 D38 -1.11729 0.00005 0.00000 0.01198 0.01198 -1.10531 D39 0.99325 0.00010 0.00000 0.01261 0.01260 1.00585 D40 3.11813 -0.00004 0.00000 0.01107 0.01106 3.12919 D41 1.11399 0.00000 0.00000 0.00950 0.00950 1.12350 D42 -3.05866 0.00005 0.00000 0.01013 0.01013 -3.04853 D43 -0.93378 -0.00009 0.00000 0.00859 0.00859 -0.92519 D44 1.15161 0.00006 0.00000 -0.00224 -0.00227 1.14934 D45 -0.58621 -0.00015 0.00000 -0.00179 -0.00179 -0.58801 D46 2.95608 -0.00007 0.00000 -0.00378 -0.00378 2.95230 D47 -1.81641 0.00000 0.00000 -0.00575 -0.00577 -1.82218 D48 2.72895 -0.00021 0.00000 -0.00530 -0.00530 2.72366 D49 -0.01194 -0.00013 0.00000 -0.00729 -0.00729 -0.01923 D50 -0.00145 0.00005 0.00000 0.00086 0.00087 -0.00058 D51 -2.96394 -0.00016 0.00000 -0.00966 -0.00965 -2.97359 D52 2.96708 0.00013 0.00000 0.00464 0.00463 2.97170 D53 0.00458 -0.00007 0.00000 -0.00588 -0.00589 -0.00131 D54 -1.19545 -0.00004 0.00000 0.00339 0.00341 -1.19204 D55 0.96323 0.00003 0.00000 0.00514 0.00515 0.96837 D56 2.98076 -0.00001 0.00000 0.00380 0.00381 2.98457 D57 0.55950 -0.00008 0.00000 0.00539 0.00539 0.56489 D58 2.71817 -0.00002 0.00000 0.00714 0.00713 2.72530 D59 -1.54748 -0.00006 0.00000 0.00580 0.00579 -1.54168 D60 -2.96837 -0.00010 0.00000 0.00725 0.00725 -2.96111 D61 -0.80969 -0.00003 0.00000 0.00899 0.00899 -0.80070 D62 1.20784 -0.00007 0.00000 0.00765 0.00765 1.21550 D63 0.00454 -0.00007 0.00000 -0.00864 -0.00864 -0.00410 D64 2.16490 -0.00003 0.00000 -0.00796 -0.00797 2.15693 D65 -2.08899 0.00002 0.00000 -0.00619 -0.00619 -2.09519 D66 -2.15495 -0.00007 0.00000 -0.01090 -0.01089 -2.16584 D67 0.00541 -0.00003 0.00000 -0.01022 -0.01022 -0.00481 D68 2.03470 0.00001 0.00000 -0.00845 -0.00845 2.02626 D69 2.09561 -0.00006 0.00000 -0.00914 -0.00914 2.08647 D70 -2.02722 -0.00002 0.00000 -0.00846 -0.00846 -2.03568 D71 0.00208 0.00003 0.00000 -0.00669 -0.00669 -0.00461 D72 1.19305 0.00003 0.00000 0.00463 0.00461 1.19766 D73 -0.56671 -0.00010 0.00000 0.00802 0.00802 -0.55870 D74 2.96669 -0.00002 0.00000 -0.00014 -0.00015 2.96654 D75 -0.96542 0.00000 0.00000 0.00313 0.00312 -0.96230 D76 -2.72519 -0.00013 0.00000 0.00652 0.00653 -2.71866 D77 0.80822 -0.00005 0.00000 -0.00164 -0.00164 0.80658 D78 -2.98095 0.00000 0.00000 0.00234 0.00233 -2.97861 D79 1.54248 -0.00014 0.00000 0.00574 0.00574 1.54822 D80 -1.20730 -0.00005 0.00000 -0.00242 -0.00243 -1.20973 D81 -1.14740 -0.00008 0.00000 -0.00246 -0.00244 -1.14984 D82 1.81432 0.00015 0.00000 0.00815 0.00816 1.82249 D83 0.59092 -0.00001 0.00000 -0.00420 -0.00420 0.58672 D84 -2.73053 0.00022 0.00000 0.00641 0.00640 -2.72413 D85 -2.95747 -0.00004 0.00000 0.00460 0.00461 -2.95286 D86 0.00425 0.00019 0.00000 0.01521 0.01521 0.01946 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.061567 0.001800 NO RMS Displacement 0.010998 0.001200 NO Predicted change in Energy=-5.164751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092284 1.126050 -1.534195 2 8 0 -1.155108 -0.019931 -2.351457 3 6 0 -1.094498 -1.153087 -1.516311 4 6 0 -0.973464 -0.706746 -0.100780 5 6 0 -0.973157 0.701657 -0.111609 6 1 0 -1.323271 -1.345412 0.714148 7 1 0 -1.324491 1.352802 0.692770 8 8 0 -1.157964 -2.237378 -2.073157 9 8 0 -1.152961 2.201591 -2.108039 10 6 0 1.656551 -0.705721 -0.742582 11 6 0 1.044366 -1.358133 0.325073 12 6 0 1.085757 -0.754397 1.687144 13 6 0 1.082646 0.768519 1.678299 14 6 0 1.044419 1.356404 0.308957 15 6 0 1.656816 0.691586 -0.750552 16 1 0 1.984711 -1.266335 -1.631069 17 1 0 0.867417 -2.445175 0.278221 18 1 0 0.229217 -1.135666 2.304191 19 1 0 0.221534 1.153351 2.286805 20 1 0 0.868498 2.443104 0.249597 21 1 0 1.986276 1.242256 -1.644745 22 1 0 2.026354 -1.117394 2.188860 23 1 0 2.019371 1.141216 2.180042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408948 0.000000 3 C 2.279207 1.408966 0.000000 4 C 2.329794 2.360139 1.489160 0.000000 5 C 1.489312 2.360236 2.329804 1.408445 0.000000 6 H 3.349108 3.344116 2.250394 1.092870 2.234938 7 H 2.250491 3.343711 3.348494 2.234878 1.092910 8 O 3.406969 2.234845 1.220571 2.503426 3.538326 9 O 1.220561 2.234819 3.406967 3.538324 2.503570 10 C 3.396782 3.311225 2.892588 2.707193 3.048640 11 C 3.767401 3.713796 2.829748 2.162705 2.916132 12 C 4.319372 4.676667 3.895458 2.727515 3.097537 13 C 3.895929 4.676337 4.317182 3.093400 2.726641 14 C 2.831214 3.716183 3.768835 2.914846 2.162449 15 C 2.891437 3.313015 3.399843 3.048920 2.706494 16 H 3.898818 3.454119 3.083427 3.377236 3.864031 17 H 4.458579 4.109455 2.956171 2.560199 3.666365 18 H 4.647035 4.983601 4.043360 2.722921 3.264590 19 H 4.040657 4.978474 4.638458 3.254004 2.717298 20 H 2.959935 4.114244 4.461432 3.665671 2.560235 21 H 3.082735 3.458446 3.904527 3.865553 3.376536 22 H 5.349774 5.651601 4.844511 3.796050 4.195018 23 H 4.845429 5.653323 5.350050 4.192156 3.794747 6 7 8 9 10 6 H 0.000000 7 H 2.698299 0.000000 8 O 2.931210 4.535138 0.000000 9 O 4.535965 2.931620 4.439109 0.000000 10 C 3.377959 3.896713 3.469567 4.267353 0.000000 11 C 2.399426 3.618820 3.372659 4.839413 1.392946 12 C 2.664477 3.352367 4.623135 5.305953 2.496347 13 C 3.344657 2.665889 5.303694 4.624715 2.891957 14 C 3.615238 2.399805 4.841511 3.374121 2.394327 15 C 3.895591 3.377659 4.272131 3.466661 1.397330 16 H 4.055741 4.817772 3.318851 4.700957 1.100630 17 H 2.489704 4.404650 3.110358 5.600768 2.165749 18 H 2.232140 3.347112 4.722204 5.702234 3.391897 19 H 3.332190 2.229557 5.692919 4.722573 3.833094 20 H 4.401422 2.488848 5.604342 3.114975 3.394193 21 H 4.818039 4.054303 4.709314 3.315083 2.171919 22 H 3.666982 4.423610 5.436821 6.291824 2.983216 23 H 4.416494 3.665810 6.292857 5.438356 3.476284 11 12 13 14 15 11 C 0.000000 12 C 1.490453 0.000000 13 C 2.520980 1.522945 0.000000 14 C 2.714586 2.521228 1.490693 0.000000 15 C 2.394454 2.891252 2.496979 1.392685 0.000000 16 H 2.172364 3.475736 3.988267 3.395087 2.171700 17 H 1.102345 2.211666 3.512032 3.805822 3.394229 18 H 2.151946 1.122397 2.178533 3.294834 3.835146 19 H 3.291352 2.178526 1.122448 2.151803 3.390988 20 H 3.806052 3.512514 2.211624 1.102446 2.165539 21 H 3.395497 3.987360 3.476146 2.171883 1.100619 22 H 2.120368 1.126148 2.169776 3.258513 3.471182 23 H 3.261640 2.169777 1.126100 2.120801 2.986970 16 17 18 19 20 16 H 0.000000 17 H 2.506670 0.000000 18 H 4.311045 2.495329 0.000000 19 H 4.930863 4.171446 2.289096 0.000000 20 H 4.306132 4.888363 4.175839 2.496447 0.000000 21 H 2.508629 4.306598 4.933139 4.310372 2.505991 22 H 3.823058 2.599361 1.800927 2.902284 4.216458 23 H 4.508001 4.219730 2.899010 1.801045 2.597314 21 22 23 21 H 0.000000 22 H 4.501786 0.000000 23 H 3.826264 2.258639 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 -1.466911 -1.139194 -0.243114 2 8 0 -2.154061 0.000642 0.219198 3 6 0 -1.466317 1.140013 -0.243432 4 6 0 -0.276750 0.704257 -1.026148 5 6 0 -0.277599 -0.704188 -1.026922 6 1 0 0.143913 1.349419 -1.801502 7 1 0 0.140672 -1.348877 -1.804018 8 8 0 -1.948897 2.220131 0.056992 9 8 0 -1.949667 -2.218978 0.058186 10 6 0 0.845416 0.695692 1.437501 11 6 0 1.302337 1.356778 0.299745 12 6 0 2.401477 0.763308 -0.513358 13 6 0 2.400680 -0.759628 -0.518672 14 6 0 1.304106 -1.357803 0.294888 15 6 0 0.846729 -0.701635 1.434985 16 1 0 0.347200 1.249241 2.247902 17 1 0 1.150323 2.443615 0.195620 18 1 0 2.354623 1.150104 -1.565958 19 1 0 2.348352 -1.138970 -1.573780 20 1 0 1.154428 -2.444739 0.187401 21 1 0 0.350728 -1.259382 2.243851 22 1 0 3.375507 1.129123 -0.082484 23 1 0 3.376240 -1.129482 -0.094888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576475 0.8583483 0.6511402 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 468.6412119551 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) = -0.515040820567E-01 A.U. after 14 cycles Convg = 0.5847D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026128 -0.000010486 0.000022678 2 8 -0.000034016 0.000003170 -0.000005260 3 6 0.000047574 -0.000005114 -0.000042118 4 6 -0.000138943 0.000109572 -0.000060472 5 6 -0.000087720 -0.000139992 -0.000104695 6 1 -0.000018762 0.000005137 0.000038518 7 1 0.000038887 0.000009205 0.000017491 8 8 0.000007209 -0.000004722 -0.000002864 9 8 0.000005788 0.000007500 0.000001980 10 6 -0.000032317 -0.000042946 -0.000051379 11 6 0.000036117 -0.000008765 -0.000013639 12 6 0.000047310 -0.000004971 0.000053740 13 6 0.000036717 0.000069910 -0.000089561 14 6 -0.000130183 0.000167686 0.000350207 15 6 0.000142103 -0.000070712 -0.000138242 16 1 0.000008992 -0.000018417 0.000009100 17 1 0.000050193 -0.000014791 0.000013126 18 1 -0.000015878 0.000012947 -0.000003792 19 1 0.000027167 -0.000009808 0.000018357 20 1 0.000052579 -0.000038217 0.000017181 21 1 -0.000003000 -0.000015030 -0.000038852 22 1 -0.000006563 -0.000017252 0.000009961 23 1 -0.000007126 0.000016094 -0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350207 RMS 0.000069604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249217 RMS 0.000031127 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 --- -0.06903 0.00125 0.00416 0.00812 0.01010 Eigenvalues --- 0.01097 0.01314 0.01393 0.01775 0.01969 Eigenvalues --- 0.02222 0.02535 0.02701 0.03032 0.03223 Eigenvalues --- 0.03518 0.03623 0.03822 0.03958 0.03991 Eigenvalues --- 0.04081 0.04169 0.04358 0.04516 0.04779 Eigenvalues --- 0.05944 0.07612 0.08043 0.08779 0.09786 Eigenvalues --- 0.09932 0.10076 0.11308 0.12116 0.14066 Eigenvalues --- 0.16224 0.16710 0.17108 0.21630 0.24433 Eigenvalues --- 0.29555 0.30411 0.31464 0.32356 0.33105 Eigenvalues --- 0.33303 0.35276 0.36692 0.36938 0.37499 Eigenvalues --- 0.40307 0.40613 0.41169 0.41610 0.43189 Eigenvalues --- 0.44991 0.48257 0.50332 0.60630 0.64372 Eigenvalues --- 0.83605 1.18849 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D20 1 0.54681 0.54359 0.14811 -0.14355 -0.14000 D83 D18 D45 D73 D15 1 -0.13647 0.13281 0.13182 0.13073 0.12624 RFO step: Lambda0=1.615642485D-07 Lambda=-1.37800745D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177010 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66253 0.00001 0.00000 0.00000 0.00000 2.66252 R2 2.81439 -0.00001 0.00000 -0.00013 -0.00013 2.81426 R3 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R4 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R5 2.81410 0.00004 0.00000 0.00010 0.00010 2.81421 R6 2.30654 0.00001 0.00000 -0.00001 -0.00001 2.30654 R7 2.66158 -0.00007 0.00000 0.00010 0.00010 2.66168 R8 2.06523 0.00003 0.00000 0.00010 0.00010 2.06533 R9 4.08692 0.00013 0.00000 -0.00037 -0.00037 4.08655 R10 2.06530 0.00001 0.00000 0.00004 0.00004 2.06534 R11 4.08644 0.00012 0.00000 -0.00015 -0.00015 4.08629 R12 2.63229 -0.00001 0.00000 0.00026 0.00026 2.63255 R13 2.64057 0.00001 0.00000 -0.00015 -0.00015 2.64042 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.81655 0.00007 0.00000 0.00012 0.00012 2.81667 R16 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R17 2.87795 0.00004 0.00000 -0.00010 -0.00010 2.87785 R18 2.12102 0.00001 0.00000 0.00005 0.00005 2.12108 R19 2.12811 0.00000 0.00000 -0.00006 -0.00006 2.12805 R20 2.81700 -0.00008 0.00000 -0.00032 -0.00032 2.81668 R21 2.12112 -0.00001 0.00000 -0.00001 -0.00001 2.12111 R22 2.12802 0.00000 0.00000 0.00002 0.00002 2.12804 R23 2.63179 0.00025 0.00000 0.00076 0.00076 2.63255 R24 2.08332 -0.00005 0.00000 -0.00013 -0.00013 2.08319 R25 2.07987 0.00002 0.00000 0.00001 0.00001 2.07987 A1 1.90271 0.00001 0.00000 0.00001 0.00001 1.90272 A2 2.02839 0.00000 0.00000 0.00001 0.00001 2.02841 A3 2.35204 -0.00001 0.00000 -0.00002 -0.00002 2.35202 A4 1.88431 -0.00001 0.00000 0.00002 0.00002 1.88433 A5 1.90273 -0.00002 0.00000 0.00001 0.00001 1.90274 A6 2.02840 0.00001 0.00000 -0.00002 -0.00002 2.02838 A7 2.35202 0.00001 0.00000 0.00001 0.00001 2.35203 A8 1.86756 0.00002 0.00000 -0.00010 -0.00010 1.86746 A9 2.10323 0.00002 0.00000 0.00025 0.00025 2.10348 A10 1.74440 -0.00001 0.00000 0.00129 0.00129 1.74568 A11 2.20208 -0.00003 0.00000 -0.00060 -0.00060 2.20148 A12 1.87810 0.00000 0.00000 -0.00059 -0.00059 1.87751 A13 1.54659 0.00001 0.00000 0.00031 0.00031 1.54690 A14 1.86740 0.00000 0.00000 0.00007 0.00007 1.86747 A15 2.10312 0.00000 0.00000 0.00007 0.00007 2.10318 A16 1.74581 0.00002 0.00000 0.00000 0.00001 1.74582 A17 2.20191 0.00000 0.00000 -0.00023 -0.00023 2.20168 A18 1.87704 0.00001 0.00000 0.00054 0.00054 1.87758 A19 1.54719 -0.00003 0.00000 -0.00034 -0.00034 1.54685 A20 2.06328 -0.00001 0.00000 -0.00002 -0.00002 2.06326 A21 2.10738 -0.00002 0.00000 -0.00023 -0.00023 2.10715 A22 2.09982 0.00002 0.00000 0.00037 0.00037 2.10019 A23 1.68913 -0.00001 0.00000 -0.00051 -0.00051 1.68862 A24 1.65475 0.00002 0.00000 0.00014 0.00014 1.65489 A25 1.71012 0.00001 0.00000 0.00073 0.00073 1.71085 A26 2.09269 0.00001 0.00000 0.00053 0.00053 2.09322 A27 2.09421 -0.00002 0.00000 -0.00037 -0.00037 2.09384 A28 2.02945 0.00000 0.00000 -0.00029 -0.00029 2.02917 A29 1.98198 0.00001 0.00000 0.00000 0.00000 1.98198 A30 1.92156 0.00001 0.00000 -0.00027 -0.00027 1.92129 A31 1.87524 -0.00001 0.00000 0.00025 0.00025 1.87550 A32 1.91912 -0.00002 0.00000 -0.00019 -0.00019 1.91892 A33 1.90352 0.00002 0.00000 0.00023 0.00023 1.90375 A34 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A35 1.98204 0.00000 0.00000 -0.00002 -0.00002 1.98202 A36 1.91906 -0.00002 0.00000 -0.00014 -0.00014 1.91892 A37 1.90357 0.00002 0.00000 0.00017 0.00017 1.90374 A38 1.92102 0.00001 0.00000 0.00017 0.00018 1.92120 A39 1.87559 0.00000 0.00000 -0.00011 -0.00011 1.87548 A40 1.85786 -0.00001 0.00000 -0.00008 -0.00008 1.85779 A41 1.65406 0.00006 0.00000 0.00056 0.00056 1.65463 A42 1.68884 -0.00005 0.00000 -0.00018 -0.00018 1.68866 A43 1.71035 0.00002 0.00000 0.00058 0.00058 1.71093 A44 2.09359 -0.00001 0.00000 -0.00019 -0.00019 2.09340 A45 2.02895 -0.00001 0.00000 0.00005 0.00005 2.02900 A46 2.09411 0.00001 0.00000 -0.00023 -0.00023 2.09388 A47 2.06341 -0.00002 0.00000 -0.00023 -0.00023 2.06319 A48 2.10019 -0.00002 0.00000 -0.00003 -0.00003 2.10016 A49 2.10699 0.00004 0.00000 0.00024 0.00024 2.10723 D1 0.00959 0.00000 0.00000 -0.00034 -0.00034 0.00925 D2 -3.12384 0.00000 0.00000 -0.00042 -0.00042 -3.12426 D3 -0.00510 -0.00001 0.00000 -0.00056 -0.00056 -0.00566 D4 -2.68677 -0.00001 0.00000 -0.00033 -0.00033 -2.68710 D5 1.94921 0.00001 0.00000 0.00006 0.00006 1.94926 D6 3.12618 -0.00001 0.00000 -0.00045 -0.00045 3.12572 D7 0.44450 -0.00001 0.00000 -0.00022 -0.00022 0.44428 D8 -1.20270 0.00002 0.00000 0.00016 0.00016 -1.20254 D9 -0.01035 0.00001 0.00000 0.00107 0.00107 -0.00928 D10 3.12321 0.00000 0.00000 0.00111 0.00111 3.12431 D11 0.00717 -0.00002 0.00000 -0.00143 -0.00143 0.00574 D12 2.68973 -0.00002 0.00000 -0.00247 -0.00247 2.68727 D13 -1.94778 -0.00002 0.00000 -0.00127 -0.00127 -1.94905 D14 -3.12428 0.00000 0.00000 -0.00147 -0.00147 -3.12575 D15 -0.44171 -0.00001 0.00000 -0.00251 -0.00251 -0.44422 D16 1.20396 0.00000 0.00000 -0.00131 -0.00131 1.20265 D17 -0.00122 0.00002 0.00000 0.00118 0.00118 -0.00005 D18 2.64688 0.00002 0.00000 0.00103 0.00103 2.64791 D19 -1.86373 -0.00002 0.00000 0.00091 0.00091 -1.86282 D20 -2.65026 0.00001 0.00000 0.00199 0.00199 -2.64827 D21 -0.00217 0.00001 0.00000 0.00185 0.00185 -0.00032 D22 1.77041 -0.00003 0.00000 0.00173 0.00173 1.77214 D23 1.86020 0.00001 0.00000 0.00234 0.00234 1.86254 D24 -1.77489 0.00001 0.00000 0.00220 0.00220 -1.77269 D25 -0.00231 -0.00002 0.00000 0.00208 0.00208 -0.00023 D26 0.94505 -0.00003 0.00000 -0.00195 -0.00195 0.94310 D27 3.05547 -0.00001 0.00000 -0.00147 -0.00147 3.05401 D28 -1.17841 -0.00001 0.00000 -0.00161 -0.00161 -1.18002 D29 -1.00167 -0.00004 0.00000 -0.00218 -0.00218 -1.00386 D30 1.10875 -0.00003 0.00000 -0.00170 -0.00170 1.10705 D31 -3.12513 -0.00002 0.00000 -0.00185 -0.00184 -3.12698 D32 3.05253 -0.00001 0.00000 -0.00153 -0.00153 3.05099 D33 -1.12024 0.00000 0.00000 -0.00105 -0.00105 -1.12129 D34 0.92907 0.00001 0.00000 -0.00120 -0.00120 0.92787 D35 -3.05211 0.00000 0.00000 -0.00171 -0.00171 -3.05382 D36 -0.94095 -0.00001 0.00000 -0.00183 -0.00183 -0.94278 D37 1.18239 -0.00001 0.00000 -0.00198 -0.00198 1.18041 D38 -1.10531 0.00002 0.00000 -0.00146 -0.00146 -1.10677 D39 1.00585 0.00001 0.00000 -0.00158 -0.00158 1.00427 D40 3.12919 0.00001 0.00000 -0.00173 -0.00173 3.12746 D41 1.12350 0.00000 0.00000 -0.00172 -0.00172 1.12178 D42 -3.04853 0.00000 0.00000 -0.00184 -0.00184 -3.05037 D43 -0.92519 0.00000 0.00000 -0.00198 -0.00198 -0.92718 D44 1.14934 0.00002 0.00000 0.00063 0.00063 1.14997 D45 -0.58801 0.00000 0.00000 0.00065 0.00065 -0.58736 D46 2.95230 0.00003 0.00000 0.00108 0.00108 2.95337 D47 -1.82218 0.00001 0.00000 -0.00020 -0.00020 -1.82238 D48 2.72366 -0.00002 0.00000 -0.00017 -0.00017 2.72348 D49 -0.01923 0.00001 0.00000 0.00025 0.00025 -0.01898 D50 -0.00058 0.00000 0.00000 0.00036 0.00036 -0.00022 D51 -2.97359 0.00000 0.00000 0.00043 0.00043 -2.97316 D52 2.97170 0.00001 0.00000 0.00112 0.00112 2.97283 D53 -0.00131 0.00001 0.00000 0.00119 0.00119 -0.00012 D54 -1.19204 0.00002 0.00000 -0.00212 -0.00212 -1.19416 D55 0.96837 0.00000 0.00000 -0.00258 -0.00258 0.96580 D56 2.98457 0.00000 0.00000 -0.00258 -0.00258 2.98199 D57 0.56489 0.00002 0.00000 -0.00253 -0.00253 0.56237 D58 2.72530 0.00001 0.00000 -0.00298 -0.00298 2.72232 D59 -1.54168 0.00001 0.00000 -0.00299 -0.00299 -1.54467 D60 -2.96111 -0.00001 0.00000 -0.00296 -0.00296 -2.96407 D61 -0.80070 -0.00002 0.00000 -0.00342 -0.00342 -0.80412 D62 1.21550 -0.00002 0.00000 -0.00342 -0.00342 1.21207 D63 -0.00410 0.00001 0.00000 0.00329 0.00329 -0.00081 D64 2.15693 0.00001 0.00000 0.00340 0.00340 2.16033 D65 -2.09519 0.00000 0.00000 0.00333 0.00333 -2.09186 D66 -2.16584 0.00001 0.00000 0.00379 0.00379 -2.16205 D67 -0.00481 0.00001 0.00000 0.00390 0.00390 -0.00091 D68 2.02626 0.00000 0.00000 0.00383 0.00383 2.03008 D69 2.08647 0.00001 0.00000 0.00377 0.00377 2.09024 D70 -2.03568 0.00001 0.00000 0.00388 0.00388 -2.03180 D71 -0.00461 0.00000 0.00000 0.00381 0.00381 -0.00081 D72 1.19766 -0.00004 0.00000 -0.00241 -0.00241 1.19525 D73 -0.55870 -0.00001 0.00000 -0.00250 -0.00250 -0.56120 D74 2.96654 0.00001 0.00000 -0.00145 -0.00145 2.96509 D75 -0.96230 -0.00003 0.00000 -0.00235 -0.00235 -0.96465 D76 -2.71866 0.00000 0.00000 -0.00244 -0.00244 -2.72110 D77 0.80658 0.00002 0.00000 -0.00139 -0.00139 0.80519 D78 -2.97861 -0.00002 0.00000 -0.00229 -0.00229 -2.98090 D79 1.54822 0.00001 0.00000 -0.00238 -0.00238 1.54584 D80 -1.20973 0.00003 0.00000 -0.00133 -0.00133 -1.21106 D81 -1.14984 -0.00001 0.00000 0.00004 0.00004 -1.14980 D82 1.82249 -0.00002 0.00000 -0.00006 -0.00006 1.82243 D83 0.58672 0.00002 0.00000 0.00055 0.00055 0.58727 D84 -2.72413 0.00001 0.00000 0.00045 0.00045 -2.72368 D85 -2.95286 0.00000 0.00000 -0.00049 -0.00049 -2.95335 D86 0.01946 -0.00001 0.00000 -0.00058 -0.00058 0.01889 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005968 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-6.082204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093695 1.126528 -1.533067 2 8 0 -1.156350 -0.018491 -2.351686 3 6 0 -1.093755 -1.152643 -1.518042 4 6 0 -0.973070 -0.707966 -0.101899 5 6 0 -0.973074 0.700502 -0.111168 6 1 0 -1.323716 -1.347116 0.712362 7 1 0 -1.323929 1.350494 0.694381 8 8 0 -1.155619 -2.236290 -2.076315 9 8 0 -1.155556 2.202746 -2.105532 10 6 0 1.656633 -0.706248 -0.742246 11 6 0 1.044528 -1.358089 0.325983 12 6 0 1.084705 -0.753562 1.687810 13 6 0 1.083925 0.769299 1.678039 14 6 0 1.044249 1.356313 0.308552 15 6 0 1.656622 0.690975 -0.751172 16 1 0 1.985495 -1.267753 -1.629912 17 1 0 0.868868 -2.445395 0.279953 18 1 0 0.226231 -1.132964 2.303371 19 1 0 0.224486 1.155681 2.287915 20 1 0 0.868500 2.442944 0.248695 21 1 0 1.985580 1.241073 -1.645906 22 1 0 2.023621 -1.117915 2.191617 23 1 0 2.022056 1.141039 2.177878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408947 0.000000 3 C 2.279221 1.408964 0.000000 4 C 2.329842 2.360192 1.489215 0.000000 5 C 1.489244 2.360183 2.329808 1.408499 0.000000 6 H 3.348698 3.343897 2.250645 1.092926 2.234702 7 H 2.250488 3.343760 3.348655 2.234821 1.092931 8 O 3.406977 2.234829 1.220568 2.503480 3.538343 9 O 1.220568 2.234834 3.406992 3.538374 2.503502 10 C 3.398348 3.313032 2.892363 2.706545 3.048371 11 C 3.768474 3.715952 2.831059 2.162509 2.915410 12 C 4.319053 4.677626 3.896465 2.727559 3.095978 13 C 3.896261 4.677406 4.318690 3.095436 2.727130 14 C 2.831107 3.716125 3.768602 2.915355 2.162369 15 C 2.892285 3.313277 3.398763 3.048585 2.706472 16 H 3.901714 3.457283 3.083431 3.376580 3.864420 17 H 4.460642 4.113015 2.959034 2.560704 3.666387 18 H 4.643896 4.982282 4.043013 2.721080 3.260357 19 H 4.042073 4.981093 4.642351 3.258609 2.719730 20 H 2.959364 4.113473 4.460947 3.666406 2.560664 21 H 3.083470 3.457796 3.902374 3.864753 3.376576 22 H 5.350557 5.653544 4.845701 3.795845 4.194001 23 H 4.845537 5.653647 5.350615 4.193685 3.795340 6 7 8 9 10 6 H 0.000000 7 H 2.697670 0.000000 8 O 2.931826 4.535427 0.000000 9 O 4.535452 2.931586 4.439131 0.000000 10 C 3.377733 3.895874 3.468361 4.269566 0.000000 11 C 2.399581 3.616867 3.373858 4.840680 1.393085 12 C 2.665389 3.348951 4.624518 5.305466 2.496901 13 C 3.347907 2.665170 5.305119 4.624441 2.891887 14 C 3.616469 2.399409 4.840846 3.373928 2.394441 15 C 3.895916 3.377613 4.270080 3.468153 1.397251 16 H 4.055049 4.817660 3.317218 4.704974 1.100631 17 H 2.490104 4.403281 3.113562 5.603039 2.165664 18 H 2.231481 3.340570 4.723186 5.698660 3.391743 19 H 3.338156 2.230446 5.697074 4.722630 3.834019 20 H 4.402880 2.489745 5.603388 3.113982 3.394190 21 H 4.817840 4.054845 4.705787 3.317048 2.171834 22 H 3.666797 4.420504 5.438159 6.292810 2.985248 23 H 4.419598 3.666095 6.293022 5.438018 3.474641 11 12 13 14 15 11 C 0.000000 12 C 1.490517 0.000000 13 C 2.520989 1.522893 0.000000 14 C 2.714458 2.521024 1.490522 0.000000 15 C 2.394491 2.891783 2.497034 1.393086 0.000000 16 H 2.172350 3.476074 3.988101 3.395483 2.171856 17 H 1.102365 2.211548 3.512143 3.805858 3.394200 18 H 2.151826 1.122425 2.178366 3.293168 3.834449 19 H 3.292520 2.178374 1.122442 2.151777 3.391609 20 H 3.805892 3.512186 2.211453 1.102378 2.165701 21 H 3.395522 3.987957 3.476228 2.172392 1.100622 22 H 2.120589 1.126116 2.169877 3.259895 3.473727 23 H 3.260479 2.169864 1.126108 2.120573 2.985872 16 17 18 19 20 16 H 0.000000 17 H 2.506249 0.000000 18 H 4.310904 2.495932 0.000000 19 H 4.931891 4.173114 2.288697 0.000000 20 H 4.306520 4.888439 4.173886 2.496041 0.000000 21 H 2.508877 4.306509 4.932357 4.310880 2.506366 22 H 3.824656 2.598099 1.800924 2.900931 4.217698 23 H 4.505872 4.218350 2.900315 1.800995 2.597575 21 22 23 21 H 0.000000 22 H 4.504759 0.000000 23 H 3.825266 2.258997 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 -1.466930 -1.139562 -0.243228 2 8 0 -2.154847 0.000071 0.218440 3 6 0 -1.466894 1.139658 -0.243342 4 6 0 -0.277159 0.704266 -1.026110 5 6 0 -0.277192 -0.704233 -1.026081 6 1 0 0.142540 1.348733 -1.802641 7 1 0 0.142167 -1.348937 -1.802607 8 8 0 -1.949425 2.219625 0.057690 9 8 0 -1.949492 -2.219506 0.057842 10 6 0 0.846021 0.698363 1.436373 11 6 0 1.303522 1.357184 0.297368 12 6 0 2.401609 0.761589 -0.515720 13 6 0 2.401289 -0.761304 -0.516454 14 6 0 1.303626 -1.357274 0.296942 15 6 0 0.846194 -0.698889 1.436228 16 1 0 0.348988 1.254044 2.246042 17 1 0 1.153115 2.444164 0.192198 18 1 0 2.352436 1.145010 -1.569479 19 1 0 2.350994 -1.143686 -1.570555 20 1 0 1.153492 -2.444275 0.191456 21 1 0 0.349389 -1.254833 2.245845 22 1 0 3.376305 1.129236 -0.088003 23 1 0 3.376170 -1.129760 -0.089879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577308 0.8581266 0.6509974 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 468.6242337282 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) = -0.515046959092E-01 A.U. after 12 cycles Convg = 0.7349D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000631 0.000003486 0.000009443 2 8 -0.000002439 -0.000005354 -0.000002879 3 6 0.000008974 -0.000012113 0.000001886 4 6 -0.000017514 0.000046200 -0.000004379 5 6 -0.000032983 -0.000010123 -0.000034993 6 1 0.000009222 -0.000018732 -0.000011334 7 1 0.000005299 0.000002475 0.000001126 8 8 -0.000001335 -0.000002869 -0.000001216 9 8 0.000001840 0.000000129 -0.000001042 10 6 0.000003177 -0.000018517 0.000068368 11 6 -0.000026656 0.000009142 -0.000063277 12 6 0.000023503 -0.000042862 -0.000009290 13 6 0.000038966 0.000040041 -0.000012062 14 6 -0.000032724 0.000005068 -0.000058538 15 6 -0.000013251 0.000002393 0.000082615 16 1 -0.000008169 0.000003648 -0.000000411 17 1 0.000015423 -0.000003199 0.000011108 18 1 -0.000002209 -0.000002778 0.000005223 19 1 0.000013572 0.000002096 0.000011634 20 1 0.000019280 -0.000001740 0.000001173 21 1 -0.000007907 0.000003951 0.000000219 22 1 0.000003599 -0.000007265 -0.000001000 23 1 0.000001701 0.000006922 0.000007626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082615 RMS 0.000022332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070502 RMS 0.000012670 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 17 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.06726 0.00057 0.00391 0.00807 0.00984 Eigenvalues --- 0.01091 0.01303 0.01381 0.01776 0.01985 Eigenvalues --- 0.02226 0.02537 0.02694 0.03030 0.03250 Eigenvalues --- 0.03502 0.03616 0.03831 0.03961 0.04017 Eigenvalues --- 0.04097 0.04186 0.04341 0.04528 0.04753 Eigenvalues --- 0.05941 0.07612 0.08034 0.08779 0.09786 Eigenvalues --- 0.09932 0.10080 0.11305 0.12117 0.14066 Eigenvalues --- 0.16226 0.16712 0.17110 0.21658 0.24432 Eigenvalues --- 0.29556 0.30423 0.31468 0.32386 0.33107 Eigenvalues --- 0.33312 0.35294 0.36695 0.36946 0.37504 Eigenvalues --- 0.40307 0.40613 0.41171 0.41625 0.43244 Eigenvalues --- 0.44994 0.48274 0.50664 0.60675 0.64431 Eigenvalues --- 0.83626 1.18849 1.196121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D20 1 0.54717 0.54497 0.14785 -0.14307 -0.13815 D83 D45 D18 D73 D57 1 -0.13764 0.13254 0.13147 0.12974 -0.12856 RFO step: Lambda0=5.035146501D-09 Lambda=-2.89559648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164649 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.00001 0.00000 0.00006 0.00006 2.66258 R2 2.81426 0.00000 0.00000 -0.00006 -0.00006 2.81420 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66256 0.00000 0.00000 -0.00004 -0.00004 2.66252 R5 2.81421 0.00000 0.00000 0.00009 0.00009 2.81430 R6 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R7 2.66168 0.00000 0.00000 -0.00009 -0.00009 2.66159 R8 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R9 4.08655 0.00002 0.00000 -0.00082 -0.00082 4.08573 R10 2.06534 0.00000 0.00000 -0.00004 -0.00004 2.06530 R11 4.08629 0.00003 0.00000 0.00008 0.00008 4.08637 R12 2.63255 -0.00007 0.00000 -0.00035 -0.00035 2.63220 R13 2.64042 0.00000 0.00000 -0.00002 -0.00002 2.64041 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.81667 0.00000 0.00000 0.00020 0.00020 2.81687 R16 2.08317 0.00000 0.00000 0.00004 0.00004 2.08321 R17 2.87785 0.00005 0.00000 0.00016 0.00016 2.87801 R18 2.12108 0.00001 0.00000 0.00005 0.00005 2.12112 R19 2.12805 0.00000 0.00000 -0.00002 -0.00002 2.12803 R20 2.81668 0.00001 0.00000 0.00007 0.00007 2.81675 R21 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12107 R22 2.12804 0.00001 0.00000 0.00004 0.00004 2.12808 R23 2.63255 -0.00007 0.00000 -0.00035 -0.00035 2.63220 R24 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08319 R25 2.07987 0.00000 0.00000 0.00002 0.00002 2.07990 A1 1.90272 0.00000 0.00000 0.00002 0.00002 1.90274 A2 2.02841 0.00000 0.00000 -0.00004 -0.00004 2.02837 A3 2.35202 0.00000 0.00000 0.00003 0.00003 2.35204 A4 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A5 1.90274 0.00000 0.00000 -0.00006 -0.00006 1.90268 A6 2.02838 0.00000 0.00000 0.00004 0.00004 2.02842 A7 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A8 1.86746 0.00000 0.00000 0.00005 0.00005 1.86751 A9 2.10348 -0.00001 0.00000 -0.00077 -0.00077 2.10272 A10 1.74568 -0.00001 0.00000 0.00053 0.00053 1.74621 A11 2.20148 0.00001 0.00000 0.00067 0.00067 2.20215 A12 1.87751 0.00001 0.00000 -0.00001 -0.00001 1.87751 A13 1.54690 -0.00001 0.00000 -0.00043 -0.00043 1.54647 A14 1.86747 0.00000 0.00000 -0.00001 -0.00001 1.86746 A15 2.10318 0.00000 0.00000 0.00027 0.00027 2.10345 A16 1.74582 0.00000 0.00000 -0.00107 -0.00107 1.74475 A17 2.20168 0.00000 0.00000 0.00007 0.00007 2.20176 A18 1.87758 -0.00001 0.00000 0.00015 0.00015 1.87773 A19 1.54685 0.00000 0.00000 0.00018 0.00018 1.54703 A20 2.06326 0.00001 0.00000 0.00010 0.00010 2.06336 A21 2.10715 0.00000 0.00000 0.00003 0.00003 2.10718 A22 2.10019 -0.00001 0.00000 -0.00022 -0.00022 2.09996 A23 1.68862 -0.00002 0.00000 0.00001 0.00001 1.68863 A24 1.65489 0.00003 0.00000 -0.00020 -0.00020 1.65469 A25 1.71085 0.00000 0.00000 0.00064 0.00064 1.71149 A26 2.09322 -0.00002 0.00000 -0.00002 -0.00002 2.09320 A27 2.09384 0.00001 0.00000 0.00034 0.00034 2.09418 A28 2.02917 0.00000 0.00000 -0.00050 -0.00050 2.02867 A29 1.98198 0.00000 0.00000 0.00010 0.00010 1.98208 A30 1.92129 0.00001 0.00000 -0.00015 -0.00014 1.92114 A31 1.87550 -0.00001 0.00000 0.00007 0.00007 1.87556 A32 1.91892 0.00000 0.00000 -0.00009 -0.00008 1.91884 A33 1.90375 0.00001 0.00000 0.00006 0.00006 1.90382 A34 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A35 1.98202 -0.00001 0.00000 -0.00011 -0.00011 1.98191 A36 1.91892 0.00000 0.00000 0.00003 0.00003 1.91895 A37 1.90374 0.00001 0.00000 0.00004 0.00004 1.90378 A38 1.92120 0.00001 0.00000 0.00020 0.00020 1.92140 A39 1.87548 0.00000 0.00000 -0.00007 -0.00007 1.87540 A40 1.85779 -0.00001 0.00000 -0.00009 -0.00009 1.85769 A41 1.65463 0.00004 0.00000 0.00031 0.00031 1.65494 A42 1.68866 -0.00002 0.00000 0.00031 0.00031 1.68897 A43 1.71093 0.00000 0.00000 -0.00006 -0.00006 1.71087 A44 2.09340 -0.00002 0.00000 -0.00060 -0.00060 2.09280 A45 2.02900 0.00000 0.00000 0.00024 0.00024 2.02924 A46 2.09388 0.00001 0.00000 0.00014 0.00014 2.09402 A47 2.06319 0.00003 0.00000 0.00016 0.00016 2.06335 A48 2.10016 -0.00001 0.00000 -0.00008 -0.00008 2.10008 A49 2.10723 -0.00002 0.00000 -0.00010 -0.00010 2.10713 D1 0.00925 0.00000 0.00000 0.00001 0.00001 0.00926 D2 -3.12426 0.00000 0.00000 -0.00012 -0.00012 -3.12438 D3 -0.00566 0.00000 0.00000 -0.00024 -0.00024 -0.00590 D4 -2.68710 0.00000 0.00000 -0.00089 -0.00089 -2.68798 D5 1.94926 0.00000 0.00000 -0.00051 -0.00051 1.94875 D6 3.12572 0.00000 0.00000 -0.00009 -0.00009 3.12563 D7 0.44428 0.00000 0.00000 -0.00073 -0.00073 0.44355 D8 -1.20254 0.00000 0.00000 -0.00036 -0.00036 -1.20290 D9 -0.00928 0.00000 0.00000 0.00022 0.00022 -0.00906 D10 3.12431 0.00000 0.00000 0.00006 0.00006 3.12437 D11 0.00574 0.00000 0.00000 -0.00038 -0.00038 0.00536 D12 2.68727 0.00001 0.00000 -0.00024 -0.00024 2.68702 D13 -1.94905 -0.00001 0.00000 -0.00060 -0.00060 -1.94965 D14 -3.12575 0.00000 0.00000 -0.00017 -0.00017 -3.12592 D15 -0.44422 0.00001 0.00000 -0.00003 -0.00003 -0.44425 D16 1.20265 0.00000 0.00000 -0.00039 -0.00039 1.20226 D17 -0.00005 0.00000 0.00000 0.00037 0.00037 0.00032 D18 2.64791 0.00000 0.00000 0.00112 0.00112 2.64903 D19 -1.86282 0.00000 0.00000 0.00151 0.00151 -1.86130 D20 -2.64827 0.00000 0.00000 0.00073 0.00073 -2.64755 D21 -0.00032 0.00000 0.00000 0.00148 0.00148 0.00116 D22 1.77214 0.00000 0.00000 0.00187 0.00187 1.77401 D23 1.86254 0.00000 0.00000 0.00098 0.00099 1.86352 D24 -1.77269 0.00000 0.00000 0.00174 0.00174 -1.77096 D25 -0.00023 0.00000 0.00000 0.00213 0.00213 0.00190 D26 0.94310 0.00001 0.00000 -0.00134 -0.00134 0.94176 D27 3.05401 0.00000 0.00000 -0.00140 -0.00140 3.05261 D28 -1.18002 0.00000 0.00000 -0.00184 -0.00184 -1.18185 D29 -1.00386 0.00001 0.00000 -0.00161 -0.00161 -1.00547 D30 1.10705 0.00000 0.00000 -0.00167 -0.00167 1.10538 D31 -3.12698 0.00000 0.00000 -0.00211 -0.00211 -3.12909 D32 3.05099 0.00000 0.00000 -0.00217 -0.00217 3.04883 D33 -1.12129 -0.00001 0.00000 -0.00222 -0.00222 -1.12351 D34 0.92787 -0.00001 0.00000 -0.00266 -0.00266 0.92521 D35 -3.05382 0.00001 0.00000 -0.00119 -0.00119 -3.05501 D36 -0.94278 -0.00001 0.00000 -0.00169 -0.00169 -0.94447 D37 1.18041 0.00000 0.00000 -0.00149 -0.00149 1.17892 D38 -1.10677 0.00001 0.00000 -0.00159 -0.00159 -1.10836 D39 1.00427 -0.00001 0.00000 -0.00209 -0.00209 1.00217 D40 3.12746 0.00000 0.00000 -0.00189 -0.00189 3.12557 D41 1.12178 0.00001 0.00000 -0.00141 -0.00141 1.12037 D42 -3.05037 -0.00001 0.00000 -0.00191 -0.00191 -3.05228 D43 -0.92718 0.00000 0.00000 -0.00171 -0.00171 -0.92889 D44 1.14997 0.00000 0.00000 -0.00032 -0.00032 1.14965 D45 -0.58736 -0.00002 0.00000 -0.00008 -0.00008 -0.58744 D46 2.95337 0.00000 0.00000 0.00053 0.00053 2.95390 D47 -1.82238 0.00001 0.00000 0.00033 0.00033 -1.82204 D48 2.72348 -0.00001 0.00000 0.00057 0.00057 2.72405 D49 -0.01898 0.00001 0.00000 0.00118 0.00118 -0.01779 D50 -0.00022 0.00000 0.00000 0.00084 0.00084 0.00062 D51 -2.97316 0.00001 0.00000 0.00101 0.00101 -2.97216 D52 2.97283 -0.00001 0.00000 0.00022 0.00022 2.97305 D53 -0.00012 0.00000 0.00000 0.00038 0.00038 0.00027 D54 -1.19416 0.00001 0.00000 -0.00204 -0.00204 -1.19620 D55 0.96580 0.00001 0.00000 -0.00219 -0.00219 0.96361 D56 2.98199 0.00001 0.00000 -0.00223 -0.00223 2.97976 D57 0.56237 0.00001 0.00000 -0.00216 -0.00216 0.56021 D58 2.72232 0.00001 0.00000 -0.00230 -0.00231 2.72002 D59 -1.54467 0.00000 0.00000 -0.00235 -0.00235 -1.54702 D60 -2.96407 -0.00001 0.00000 -0.00257 -0.00257 -2.96664 D61 -0.80412 -0.00001 0.00000 -0.00272 -0.00272 -0.80684 D62 1.21207 -0.00001 0.00000 -0.00276 -0.00276 1.20931 D63 -0.00081 0.00000 0.00000 0.00330 0.00330 0.00248 D64 2.16033 0.00001 0.00000 0.00350 0.00350 2.16383 D65 -2.09186 0.00000 0.00000 0.00343 0.00343 -2.08843 D66 -2.16205 0.00000 0.00000 0.00348 0.00348 -2.15858 D67 -0.00091 0.00000 0.00000 0.00369 0.00369 0.00277 D68 2.03008 0.00000 0.00000 0.00361 0.00361 2.03370 D69 2.09024 0.00000 0.00000 0.00349 0.00349 2.09373 D70 -2.03180 0.00000 0.00000 0.00370 0.00370 -2.02810 D71 -0.00081 0.00000 0.00000 0.00363 0.00363 0.00282 D72 1.19525 -0.00002 0.00000 -0.00226 -0.00226 1.19299 D73 -0.56120 -0.00001 0.00000 -0.00269 -0.00269 -0.56389 D74 2.96509 0.00001 0.00000 -0.00212 -0.00212 2.96297 D75 -0.96465 -0.00001 0.00000 -0.00237 -0.00237 -0.96703 D76 -2.72110 -0.00001 0.00000 -0.00281 -0.00281 -2.72391 D77 0.80519 0.00001 0.00000 -0.00224 -0.00224 0.80295 D78 -2.98090 -0.00001 0.00000 -0.00233 -0.00233 -2.98323 D79 1.54584 0.00000 0.00000 -0.00276 -0.00276 1.54308 D80 -1.21106 0.00001 0.00000 -0.00219 -0.00219 -1.21325 D81 -1.14980 -0.00001 0.00000 0.00016 0.00016 -1.14965 D82 1.82243 -0.00001 0.00000 -0.00001 -0.00001 1.82242 D83 0.58727 0.00002 0.00000 0.00058 0.00058 0.58785 D84 -2.72368 0.00002 0.00000 0.00041 0.00041 -2.72327 D85 -2.95335 0.00000 0.00000 0.00000 0.00000 -2.95335 D86 0.01889 -0.00001 0.00000 -0.00016 -0.00016 0.01872 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005819 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-1.422345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094401 1.127007 -1.531749 2 8 0 -1.156122 -0.017193 -2.351638 3 6 0 -1.092701 -1.152191 -1.519243 4 6 0 -0.972759 -0.708873 -0.102563 5 6 0 -0.973530 0.699557 -0.110331 6 1 0 -1.323462 -1.349680 0.710377 7 1 0 -1.324094 1.348554 0.696120 8 8 0 -1.153624 -2.235296 -2.078662 9 8 0 -1.156937 2.203779 -2.103100 10 6 0 1.656779 -0.706771 -0.741571 11 6 0 1.044381 -1.358197 0.326503 12 6 0 1.083506 -0.752850 1.688110 13 6 0 1.085123 0.770089 1.677553 14 6 0 1.043868 1.356330 0.307738 15 6 0 1.656177 0.690436 -0.751429 16 1 0 1.985938 -1.268520 -1.628975 17 1 0 0.869564 -2.445707 0.281542 18 1 0 0.223381 -1.130509 2.302481 19 1 0 0.227565 1.158176 2.288960 20 1 0 0.867672 2.442847 0.247179 21 1 0 1.984597 1.240002 -1.646703 22 1 0 2.020984 -1.118472 2.193653 23 1 0 2.024827 1.140646 2.175359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408978 0.000000 3 C 2.279232 1.408944 0.000000 4 C 2.329769 2.360165 1.489261 0.000000 5 C 1.489212 2.360197 2.329851 1.408452 0.000000 6 H 3.348668 3.343569 2.250213 1.092931 2.235036 7 H 2.250610 3.343996 3.348895 2.234801 1.092911 8 O 3.407008 2.234838 1.220565 2.503527 3.538379 9 O 1.220570 2.234835 3.406985 3.538306 2.503488 10 C 3.399428 3.313645 2.891853 2.706068 3.048729 11 C 3.768783 3.716577 2.831314 2.162076 2.914986 12 C 4.317943 4.677252 3.896469 2.727026 3.094393 13 C 3.895810 4.677325 4.319443 3.096937 2.727554 14 C 2.829929 3.714674 3.767687 2.915509 2.162412 15 C 2.892261 3.312165 3.397226 3.048015 2.706742 16 H 3.903394 3.458410 3.082790 3.375948 3.864978 17 H 4.462002 4.115181 2.960826 2.560914 3.666502 18 H 4.640501 4.980293 4.042044 2.718964 3.256286 19 H 4.043066 4.983094 4.645784 3.262825 2.722050 20 H 2.957322 4.111130 4.459552 3.666448 2.560644 21 H 3.083214 3.455661 3.899820 3.863733 3.376838 22 H 5.350366 5.653891 4.845799 3.795112 4.192932 23 H 4.844834 5.652675 5.350343 4.194660 3.795930 6 7 8 9 10 6 H 0.000000 7 H 2.698272 0.000000 8 O 2.931194 4.535687 0.000000 9 O 4.535466 2.931721 4.439143 0.000000 10 C 3.376881 3.895757 3.467357 4.271072 0.000000 11 C 2.398773 3.615631 3.374218 4.841120 1.392900 12 C 2.665645 3.346114 4.625038 5.304198 2.496822 13 C 3.351139 2.664987 5.305985 4.623379 2.891379 14 C 3.617853 2.399613 4.839799 3.372515 2.394389 15 C 3.895793 3.377948 4.268072 3.468549 1.397242 16 H 4.053552 4.817826 3.315678 4.707368 1.100633 17 H 2.488882 4.402320 3.115786 5.604546 2.165725 18 H 2.230596 3.334790 4.723464 5.694901 3.391230 19 H 3.344690 2.231821 5.700829 4.722322 3.834684 20 H 4.404416 2.490555 5.601803 3.111272 3.394173 21 H 4.817212 4.055618 4.702416 3.317589 2.171786 22 H 3.665909 4.417959 5.438576 6.292743 2.986249 23 H 4.422549 3.666967 6.292554 5.436827 3.472304 11 12 13 14 15 11 C 0.000000 12 C 1.490621 0.000000 13 C 2.521230 1.522977 0.000000 14 C 2.714592 2.521039 1.490561 0.000000 15 C 2.394396 2.891778 2.496478 1.392901 0.000000 16 H 2.172203 3.476112 3.987546 3.395319 2.171713 17 H 1.102388 2.211328 3.512358 3.806120 3.394287 18 H 2.151830 1.122449 2.178396 3.291894 3.833421 19 H 3.294019 2.178457 1.122423 2.151942 3.391707 20 H 3.805976 3.512170 2.211644 1.102375 2.165618 21 H 3.395318 3.988032 3.475709 2.172175 1.100635 22 H 2.120724 1.126108 2.169991 3.261299 3.475448 23 H 3.259412 2.169982 1.126129 2.120568 2.984072 16 17 18 19 20 16 H 0.000000 17 H 2.506419 0.000000 18 H 4.310684 2.496296 0.000000 19 H 4.932640 4.174908 2.288729 0.000000 20 H 4.306357 4.888674 4.172319 2.495793 0.000000 21 H 2.508585 4.306492 4.931253 4.310835 2.506221 22 H 3.825733 2.596823 1.800934 2.899752 4.219227 23 H 4.503172 4.217002 2.901640 1.800934 2.598579 21 22 23 21 H 0.000000 22 H 4.506890 0.000000 23 H 3.823565 2.259196 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 1.466466 1.139934 -0.243449 2 8 0 2.154712 0.000550 0.218441 3 6 0 1.467089 -1.139299 -0.243125 4 6 0 0.277393 -0.704287 -1.026251 5 6 0 0.276866 0.704164 -1.026207 6 1 0 -0.141337 -1.349509 -1.802686 7 1 0 -0.143361 1.348762 -1.802324 8 8 0 1.949845 -2.219098 0.058139 9 8 0 1.948696 2.220045 0.057555 10 6 0 -0.846584 -0.700598 1.435348 11 6 0 -1.303922 -1.357705 0.295514 12 6 0 -2.401180 -0.760282 -0.517544 13 6 0 -2.401569 0.762691 -0.514237 14 6 0 -1.302558 1.356885 0.298708 15 6 0 -0.845516 0.696643 1.436850 16 1 0 -0.349945 -1.257463 2.244448 17 1 0 -1.154993 -2.444795 0.189143 18 1 0 -2.350165 -1.140801 -1.572293 19 1 0 -2.353676 1.147919 -1.567394 20 1 0 -1.151491 2.443876 0.194489 21 1 0 -0.347844 1.251120 2.246958 22 1 0 -3.376355 -1.129578 -0.092370 23 1 0 -3.375756 1.129605 -0.084700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577554 0.8582610 0.6510536 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 468.6350280306 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) = -0.515045438859E-01 A.U. after 18 cycles Convg = 0.5616D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004534 0.000002534 -0.000012000 2 8 0.000002821 0.000007790 -0.000007313 3 6 -0.000015462 0.000021652 -0.000012780 4 6 -0.000034345 -0.000065162 -0.000019879 5 6 -0.000016692 -0.000008360 -0.000041017 6 1 -0.000011819 0.000028227 0.000031408 7 1 -0.000003713 0.000004501 0.000000687 8 8 0.000002330 -0.000000608 -0.000000018 9 8 -0.000001302 0.000000652 0.000001963 10 6 0.000043443 0.000023124 -0.000127651 11 6 -0.000028927 -0.000046063 0.000197696 12 6 0.000011653 -0.000008790 -0.000008010 13 6 0.000013198 0.000000997 -0.000004674 14 6 -0.000059326 0.000058911 0.000151571 15 6 0.000067898 -0.000012898 -0.000116427 16 1 0.000010814 -0.000010572 -0.000002310 17 1 -0.000001393 0.000012449 -0.000027774 18 1 0.000013008 -0.000000888 0.000006637 19 1 -0.000000225 -0.000006238 -0.000003776 20 1 0.000010535 -0.000004146 0.000010779 21 1 0.000005685 -0.000002882 -0.000008266 22 1 0.000001223 0.000006836 -0.000006601 23 1 -0.000004873 -0.000001068 -0.000002245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197696 RMS 0.000042121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139779 RMS 0.000018788 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 --- -0.06602 0.00039 0.00378 0.00794 0.00991 Eigenvalues --- 0.01085 0.01297 0.01373 0.01771 0.01995 Eigenvalues --- 0.02232 0.02535 0.02685 0.03026 0.03260 Eigenvalues --- 0.03469 0.03609 0.03839 0.03959 0.04024 Eigenvalues --- 0.04108 0.04200 0.04329 0.04532 0.04744 Eigenvalues --- 0.05965 0.07610 0.07981 0.08779 0.09787 Eigenvalues --- 0.09934 0.10081 0.11303 0.12115 0.14066 Eigenvalues --- 0.16228 0.16710 0.17109 0.21662 0.24376 Eigenvalues --- 0.29557 0.30417 0.31471 0.32423 0.33107 Eigenvalues --- 0.33319 0.35302 0.36696 0.36953 0.37509 Eigenvalues --- 0.40307 0.40611 0.41172 0.41650 0.43319 Eigenvalues --- 0.44995 0.48296 0.50967 0.60721 0.64426 Eigenvalues --- 0.83652 1.18849 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D20 1 0.54637 0.54406 0.14815 -0.14264 -0.13842 D83 D45 D18 D57 D73 1 -0.13831 0.13212 0.13025 -0.12972 0.12902 RFO step: Lambda0=1.796386095D-10 Lambda=-4.42105083D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098097 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 0.00000 0.00000 -0.00004 -0.00004 2.66254 R2 2.81420 0.00001 0.00000 0.00003 0.00003 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R5 2.81430 0.00001 0.00000 -0.00006 -0.00006 2.81423 R6 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R7 2.66159 0.00001 0.00000 0.00009 0.00009 2.66168 R8 2.06534 0.00001 0.00000 0.00000 0.00000 2.06534 R9 4.08573 0.00005 0.00000 0.00066 0.00066 4.08640 R10 2.06530 0.00000 0.00000 0.00003 0.00003 2.06534 R11 4.08637 0.00004 0.00000 -0.00019 -0.00019 4.08618 R12 2.63220 0.00014 0.00000 0.00032 0.00032 2.63252 R13 2.64041 0.00001 0.00000 -0.00002 -0.00002 2.64038 R14 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R15 2.81687 -0.00001 0.00000 -0.00020 -0.00020 2.81666 R16 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R17 2.87801 0.00000 0.00000 -0.00007 -0.00007 2.87794 R18 2.12112 -0.00001 0.00000 -0.00002 -0.00002 2.12110 R19 2.12803 0.00000 0.00000 0.00001 0.00001 2.12805 R20 2.81675 0.00000 0.00000 -0.00006 -0.00006 2.81669 R21 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R22 2.12808 -0.00001 0.00000 -0.00002 -0.00002 2.12806 R23 2.63220 0.00014 0.00000 0.00035 0.00035 2.63255 R24 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R25 2.07990 0.00001 0.00000 -0.00001 -0.00001 2.07989 A1 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90273 A2 2.02837 0.00000 0.00000 0.00003 0.00003 2.02840 A3 2.35204 0.00000 0.00000 -0.00002 -0.00002 2.35202 A4 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A5 1.90268 0.00000 0.00000 0.00005 0.00005 1.90273 A6 2.02842 0.00000 0.00000 -0.00004 -0.00004 2.02838 A7 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A8 1.86751 -0.00001 0.00000 -0.00005 -0.00005 1.86747 A9 2.10272 0.00003 0.00000 0.00056 0.00056 2.10327 A10 1.74621 0.00001 0.00000 -0.00026 -0.00026 1.74596 A11 2.20215 -0.00002 0.00000 -0.00048 -0.00048 2.20167 A12 1.87751 0.00000 0.00000 -0.00006 -0.00006 1.87745 A13 1.54647 0.00000 0.00000 0.00026 0.00026 1.54673 A14 1.86746 0.00001 0.00000 0.00001 0.00001 1.86747 A15 2.10345 0.00000 0.00000 -0.00014 -0.00014 2.10331 A16 1.74475 0.00000 0.00000 0.00074 0.00074 1.74549 A17 2.20176 -0.00001 0.00000 -0.00010 -0.00010 2.20165 A18 1.87773 0.00001 0.00000 -0.00005 -0.00005 1.87768 A19 1.54703 -0.00001 0.00000 -0.00015 -0.00015 1.54688 A20 2.06336 -0.00001 0.00000 -0.00008 -0.00008 2.06327 A21 2.10718 0.00000 0.00000 -0.00004 -0.00004 2.10714 A22 2.09996 0.00001 0.00000 0.00018 0.00018 2.10015 A23 1.68863 -0.00001 0.00000 -0.00008 -0.00008 1.68854 A24 1.65469 0.00002 0.00000 0.00021 0.00021 1.65490 A25 1.71149 0.00000 0.00000 -0.00042 -0.00042 1.71107 A26 2.09320 0.00001 0.00000 0.00007 0.00007 2.09327 A27 2.09418 -0.00002 0.00000 -0.00039 -0.00039 2.09379 A28 2.02867 0.00001 0.00000 0.00044 0.00044 2.02911 A29 1.98208 0.00001 0.00000 -0.00009 -0.00009 1.98199 A30 1.92114 0.00000 0.00000 0.00009 0.00009 1.92124 A31 1.87556 0.00000 0.00000 -0.00002 -0.00002 1.87554 A32 1.91884 -0.00001 0.00000 0.00005 0.00005 1.91889 A33 1.90382 0.00000 0.00000 -0.00003 -0.00003 1.90379 A34 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A35 1.98191 0.00001 0.00000 0.00008 0.00008 1.98199 A36 1.91895 -0.00001 0.00000 -0.00003 -0.00003 1.91892 A37 1.90378 0.00000 0.00000 -0.00002 -0.00002 1.90376 A38 1.92140 0.00000 0.00000 -0.00010 -0.00010 1.92130 A39 1.87540 -0.00001 0.00000 0.00002 0.00002 1.87543 A40 1.85769 0.00000 0.00000 0.00005 0.00005 1.85774 A41 1.65494 0.00001 0.00000 0.00011 0.00011 1.65505 A42 1.68897 -0.00001 0.00000 -0.00028 -0.00028 1.68869 A43 1.71087 0.00000 0.00000 0.00014 0.00014 1.71101 A44 2.09280 0.00000 0.00000 0.00029 0.00029 2.09309 A45 2.02924 0.00000 0.00000 -0.00017 -0.00017 2.02907 A46 2.09402 -0.00001 0.00000 -0.00010 -0.00010 2.09392 A47 2.06335 -0.00002 0.00000 -0.00013 -0.00013 2.06321 A48 2.10008 0.00001 0.00000 0.00009 0.00009 2.10017 A49 2.10713 0.00002 0.00000 0.00005 0.00005 2.10718 D1 0.00926 0.00000 0.00000 -0.00004 -0.00004 0.00921 D2 -3.12438 0.00001 0.00000 0.00000 0.00000 -3.12438 D3 -0.00590 0.00000 0.00000 0.00018 0.00018 -0.00572 D4 -2.68798 0.00000 0.00000 0.00066 0.00066 -2.68733 D5 1.94875 0.00001 0.00000 0.00042 0.00042 1.94918 D6 3.12563 -0.00001 0.00000 0.00013 0.00013 3.12576 D7 0.44355 0.00000 0.00000 0.00060 0.00060 0.44416 D8 -1.20290 0.00001 0.00000 0.00037 0.00037 -1.20253 D9 -0.00906 0.00000 0.00000 -0.00010 -0.00010 -0.00916 D10 3.12437 0.00000 0.00000 0.00001 0.00001 3.12438 D11 0.00536 0.00000 0.00000 0.00022 0.00022 0.00558 D12 2.68702 -0.00001 0.00000 0.00012 0.00012 2.68715 D13 -1.94965 0.00001 0.00000 0.00040 0.00040 -1.94925 D14 -3.12592 0.00000 0.00000 0.00007 0.00007 -3.12584 D15 -0.44425 -0.00001 0.00000 -0.00002 -0.00002 -0.44427 D16 1.20226 0.00000 0.00000 0.00026 0.00026 1.20251 D17 0.00032 0.00000 0.00000 -0.00024 -0.00024 0.00008 D18 2.64903 0.00000 0.00000 -0.00076 -0.00076 2.64827 D19 -1.86130 -0.00001 0.00000 -0.00105 -0.00105 -1.86236 D20 -2.64755 0.00000 0.00000 -0.00050 -0.00050 -2.64804 D21 0.00116 0.00000 0.00000 -0.00102 -0.00102 0.00014 D22 1.77401 -0.00001 0.00000 -0.00131 -0.00131 1.77270 D23 1.86352 0.00001 0.00000 -0.00057 -0.00057 1.86295 D24 -1.77096 0.00001 0.00000 -0.00109 -0.00109 -1.77205 D25 0.00190 0.00000 0.00000 -0.00139 -0.00139 0.00051 D26 0.94176 -0.00003 0.00000 0.00081 0.00082 0.94258 D27 3.05261 -0.00002 0.00000 0.00091 0.00091 3.05352 D28 -1.18185 0.00000 0.00000 0.00133 0.00133 -1.18052 D29 -1.00547 -0.00002 0.00000 0.00099 0.00099 -1.00448 D30 1.10538 -0.00001 0.00000 0.00109 0.00109 1.10646 D31 -3.12909 0.00000 0.00000 0.00151 0.00151 -3.12758 D32 3.04883 0.00000 0.00000 0.00141 0.00141 3.05024 D33 -1.12351 0.00001 0.00000 0.00151 0.00151 -1.12200 D34 0.92521 0.00002 0.00000 0.00193 0.00193 0.92714 D35 -3.05501 0.00001 0.00000 0.00087 0.00087 -3.05415 D36 -0.94447 0.00001 0.00000 0.00114 0.00114 -0.94334 D37 1.17892 0.00000 0.00000 0.00099 0.00099 1.17992 D38 -1.10836 0.00002 0.00000 0.00116 0.00116 -1.10720 D39 1.00217 0.00003 0.00000 0.00143 0.00143 1.00361 D40 3.12557 0.00002 0.00000 0.00129 0.00129 3.12686 D41 1.12037 0.00001 0.00000 0.00098 0.00098 1.12135 D42 -3.05228 0.00001 0.00000 0.00125 0.00125 -3.05103 D43 -0.92889 0.00000 0.00000 0.00111 0.00111 -0.92777 D44 1.14965 0.00001 0.00000 0.00023 0.00023 1.14988 D45 -0.58744 0.00000 0.00000 0.00002 0.00002 -0.58742 D46 2.95390 0.00000 0.00000 -0.00042 -0.00042 2.95349 D47 -1.82204 0.00001 0.00000 -0.00017 -0.00017 -1.82221 D48 2.72405 -0.00001 0.00000 -0.00037 -0.00037 2.72367 D49 -0.01779 -0.00001 0.00000 -0.00081 -0.00081 -0.01861 D50 0.00062 0.00000 0.00000 -0.00049 -0.00049 0.00013 D51 -2.97216 -0.00001 0.00000 -0.00052 -0.00052 -2.97268 D52 2.97305 0.00000 0.00000 -0.00012 -0.00012 2.97292 D53 0.00027 0.00000 0.00000 -0.00015 -0.00015 0.00012 D54 -1.19620 0.00001 0.00000 0.00111 0.00111 -1.19509 D55 0.96361 0.00001 0.00000 0.00118 0.00118 0.96478 D56 2.97976 0.00001 0.00000 0.00121 0.00121 2.98097 D57 0.56021 0.00001 0.00000 0.00115 0.00115 0.56136 D58 2.72002 0.00001 0.00000 0.00122 0.00122 2.72123 D59 -1.54702 0.00001 0.00000 0.00125 0.00125 -1.54577 D60 -2.96664 0.00001 0.00000 0.00139 0.00139 -2.96525 D61 -0.80684 0.00000 0.00000 0.00146 0.00146 -0.80538 D62 1.20931 0.00000 0.00000 0.00149 0.00149 1.21081 D63 0.00248 0.00000 0.00000 -0.00167 -0.00167 0.00082 D64 2.16383 0.00000 0.00000 -0.00176 -0.00176 2.16207 D65 -2.08843 0.00000 0.00000 -0.00173 -0.00173 -2.09016 D66 -2.15858 0.00000 0.00000 -0.00176 -0.00176 -2.16034 D67 0.00277 0.00000 0.00000 -0.00186 -0.00186 0.00092 D68 2.03370 -0.00001 0.00000 -0.00183 -0.00183 2.03187 D69 2.09373 0.00000 0.00000 -0.00177 -0.00177 2.09197 D70 -2.02810 0.00000 0.00000 -0.00187 -0.00187 -2.02997 D71 0.00282 0.00000 0.00000 -0.00184 -0.00184 0.00099 D72 1.19299 -0.00001 0.00000 0.00108 0.00108 1.19407 D73 -0.56389 -0.00001 0.00000 0.00129 0.00129 -0.56260 D74 2.96297 0.00000 0.00000 0.00127 0.00127 2.96424 D75 -0.96703 0.00000 0.00000 0.00114 0.00114 -0.96588 D76 -2.72391 0.00000 0.00000 0.00135 0.00135 -2.72256 D77 0.80295 0.00001 0.00000 0.00133 0.00133 0.80428 D78 -2.98323 0.00000 0.00000 0.00112 0.00112 -2.98211 D79 1.54308 0.00000 0.00000 0.00133 0.00133 1.54441 D80 -1.21325 0.00001 0.00000 0.00131 0.00131 -1.21194 D81 -1.14965 -0.00001 0.00000 -0.00023 -0.00023 -1.14988 D82 1.82242 -0.00001 0.00000 -0.00020 -0.00020 1.82222 D83 0.58785 0.00000 0.00000 -0.00021 -0.00021 0.58764 D84 -2.72327 0.00000 0.00000 -0.00018 -0.00018 -2.72344 D85 -2.95335 0.00000 0.00000 -0.00019 -0.00019 -2.95354 D86 0.01872 0.00000 0.00000 -0.00016 -0.00016 0.01856 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003174 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-2.209676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093941 1.126657 -1.532707 2 8 0 -1.156279 -0.018069 -2.351777 3 6 0 -1.093389 -1.152526 -1.518574 4 6 0 -0.973008 -0.708347 -0.102235 5 6 0 -0.973275 0.700127 -0.110977 6 1 0 -1.323691 -1.348045 0.711587 7 1 0 -1.324093 1.349725 0.694904 8 8 0 -1.154878 -2.235976 -2.077270 9 8 0 -1.155959 2.203075 -2.104780 10 6 0 1.656677 -0.706368 -0.741956 11 6 0 1.044492 -1.358085 0.326281 12 6 0 1.084235 -0.753308 1.688007 13 6 0 1.084552 0.769598 1.677940 14 6 0 1.043939 1.356336 0.308353 15 6 0 1.656336 0.690830 -0.751249 16 1 0 1.985661 -1.267993 -1.629503 17 1 0 0.869228 -2.445465 0.280476 18 1 0 0.225023 -1.131940 2.303036 19 1 0 0.226077 1.156721 2.288683 20 1 0 0.868091 2.442933 0.248315 21 1 0 1.984937 1.240777 -1.646214 22 1 0 2.022509 -1.118274 2.192562 23 1 0 2.023488 1.140779 2.176710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408957 0.000000 3 C 2.279227 1.408962 0.000000 4 C 2.329832 2.360193 1.489229 0.000000 5 C 1.489230 2.360187 2.329825 1.408502 0.000000 6 H 3.348700 3.343810 2.250531 1.092931 2.234818 7 H 2.250551 3.343843 3.348726 2.234805 1.092929 8 O 3.406988 2.234831 1.220568 2.503495 3.538360 9 O 1.220569 2.234836 3.406994 3.538367 2.503493 10 C 3.398701 3.313307 2.892241 2.706380 3.048445 11 C 3.768644 3.716320 2.831304 2.162427 2.915273 12 C 4.318764 4.677642 3.896612 2.727497 3.095507 13 C 3.896354 4.677645 4.319223 3.096272 2.727581 14 C 2.830686 3.715674 3.768317 2.915402 2.162313 15 C 2.892170 3.312859 3.398196 3.048339 2.706454 16 H 3.902264 3.457713 3.083210 3.376310 3.864546 17 H 4.461134 4.113840 2.959753 2.560835 3.666443 18 H 4.642613 4.981565 4.042690 2.720301 3.258811 19 H 4.043065 4.982460 4.644224 3.260793 2.721266 20 H 2.958749 4.112796 4.460564 3.666483 2.560682 21 H 3.083082 3.456842 3.901318 3.864246 3.376429 22 H 5.350664 5.653862 4.845877 3.795689 4.193756 23 H 4.845445 5.653410 5.350635 4.194263 3.795823 6 7 8 9 10 6 H 0.000000 7 H 2.697821 0.000000 8 O 2.931662 4.535508 0.000000 9 O 4.535473 2.931673 4.439137 0.000000 10 C 3.377445 3.895777 3.468084 4.270020 0.000000 11 C 2.399344 3.616395 3.374163 4.840858 1.393068 12 C 2.665561 3.347991 4.624851 5.305083 2.496921 13 C 3.349311 2.665422 5.305669 4.624253 2.891661 14 C 3.616897 2.399383 4.840526 3.373385 2.394441 15 C 3.895827 3.377641 4.269362 3.468131 1.397230 16 H 4.054494 4.817653 3.316696 4.705739 1.100632 17 H 2.489796 4.402939 3.114459 5.603548 2.165618 18 H 2.231127 3.338339 4.723357 5.697217 3.391567 19 H 3.341087 2.231683 5.699032 4.723071 3.834383 20 H 4.403413 2.490024 5.602941 3.113096 3.394202 21 H 4.817494 4.054921 4.704473 3.316855 2.171823 22 H 3.666488 4.419699 5.438429 6.292945 2.985782 23 H 4.420909 3.666838 6.292919 5.437693 3.473488 11 12 13 14 15 11 C 0.000000 12 C 1.490514 0.000000 13 C 2.521036 1.522939 0.000000 14 C 2.714480 2.521044 1.490530 0.000000 15 C 2.394469 2.891852 2.496818 1.393085 0.000000 16 H 2.172328 3.476110 3.987850 3.395471 2.171813 17 H 1.102366 2.211509 3.512250 3.805915 3.394163 18 H 2.151797 1.122438 2.178390 3.292552 3.834033 19 H 3.293185 2.178406 1.122430 2.151848 3.391737 20 H 3.805908 3.512177 2.211500 1.102371 2.165716 21 H 3.395477 3.988066 3.476018 2.172364 1.100628 22 H 2.120620 1.126114 2.169944 3.260603 3.474617 23 H 3.259883 2.169928 1.126120 2.120552 2.984996 16 17 18 19 20 16 H 0.000000 17 H 2.506169 0.000000 18 H 4.310825 2.496217 0.000000 19 H 4.932296 4.174001 2.288706 0.000000 20 H 4.306522 4.888504 4.173144 2.495921 0.000000 21 H 2.508826 4.306428 4.931903 4.310924 2.506345 22 H 3.825173 2.597608 1.800929 2.900346 4.218408 23 H 4.504538 4.217721 2.900980 1.800965 2.597932 21 22 23 21 H 0.000000 22 H 4.505856 0.000000 23 H 3.824426 2.259108 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 1.466767 1.139719 -0.243333 2 8 0 2.154877 0.000216 0.218401 3 6 0 1.467069 -1.139508 -0.243251 4 6 0 0.277318 -0.704335 -1.026143 5 6 0 0.277091 0.704166 -1.026130 6 1 0 -0.142054 -1.349065 -1.802641 7 1 0 -0.142602 1.348756 -1.802568 8 8 0 1.949725 -2.219384 0.057910 9 8 0 1.949129 2.219753 0.057736 10 6 0 -0.846191 -0.699087 1.436009 11 6 0 -1.303716 -1.357368 0.296723 12 6 0 -2.401511 -0.761230 -0.516357 13 6 0 -2.401646 0.761709 -0.515487 14 6 0 -1.303277 1.357112 0.297385 15 6 0 -0.845880 0.698143 1.436346 16 1 0 -0.349272 -1.255181 2.245466 17 1 0 -1.153730 -2.444384 0.191318 18 1 0 -2.351530 -1.143492 -1.570514 19 1 0 -2.352701 1.145213 -1.569232 20 1 0 -1.152954 2.444120 0.192322 21 1 0 -0.348624 1.253644 2.245999 22 1 0 -3.376364 -1.129658 -0.089680 23 1 0 -3.376158 1.129449 -0.087421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577692 0.8581341 0.6509869 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 468.6250517367 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) = -0.515047661700E-01 A.U. after 11 cycles Convg = 0.8010D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000440 0.000002655 0.000001250 2 8 0.000000892 -0.000001327 0.000000439 3 6 -0.000000125 -0.000003423 0.000000496 4 6 -0.000002535 0.000009320 -0.000004090 5 6 -0.000008823 -0.000005121 -0.000015055 6 1 0.000001154 -0.000002609 -0.000003400 7 1 0.000000935 0.000002701 -0.000001001 8 8 0.000000020 -0.000000149 0.000000175 9 8 -0.000001087 0.000000141 -0.000000340 10 6 0.000001405 -0.000007921 0.000029005 11 6 -0.000024217 -0.000002179 -0.000039946 12 6 0.000015628 -0.000014712 0.000002871 13 6 0.000020948 0.000015860 -0.000005573 14 6 -0.000016418 -0.000004434 -0.000025282 15 6 -0.000008019 0.000015501 0.000040130 16 1 -0.000000891 0.000000137 0.000000931 17 1 0.000004137 -0.000003637 0.000010009 18 1 0.000004796 -0.000001725 0.000005514 19 1 0.000003405 -0.000000790 0.000002090 20 1 0.000008398 -0.000001227 -0.000000052 21 1 -0.000000572 0.000000558 0.000001196 22 1 0.000002393 0.000000158 -0.000002720 23 1 -0.000001865 0.000002221 0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040130 RMS 0.000010723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037531 RMS 0.000005997 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 --- -0.06515 -0.00080 0.00386 0.00800 0.00992 Eigenvalues --- 0.01080 0.01286 0.01367 0.01771 0.02063 Eigenvalues --- 0.02242 0.02534 0.02703 0.03021 0.03268 Eigenvalues --- 0.03448 0.03608 0.03839 0.03958 0.04026 Eigenvalues --- 0.04121 0.04208 0.04324 0.04531 0.04807 Eigenvalues --- 0.05949 0.07611 0.07983 0.08778 0.09788 Eigenvalues --- 0.09935 0.10082 0.11296 0.12113 0.14065 Eigenvalues --- 0.16236 0.16717 0.17107 0.21649 0.24309 Eigenvalues --- 0.29558 0.30433 0.31474 0.32460 0.33106 Eigenvalues --- 0.33323 0.35311 0.36700 0.36959 0.37512 Eigenvalues --- 0.40307 0.40610 0.41174 0.41663 0.43339 Eigenvalues --- 0.44997 0.48307 0.51216 0.60725 0.64438 Eigenvalues --- 0.83674 1.18849 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D83 1 0.54929 0.54310 0.14723 -0.14220 -0.13889 D20 D45 D57 D18 D73 1 -0.13742 0.13199 -0.13027 0.12966 0.12863 RFO step: Lambda0=2.341615096D-11 Lambda=-8.00417936D-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)= 0.02654104 RMS(Int)= 0.00039848 Iteration 2 RMS(Cart)= 0.00050148 RMS(Int)= 0.00010414 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00000 0.00000 0.00039 0.00044 2.66299 R2 2.81424 0.00000 0.00000 0.00025 0.00023 2.81447 R3 2.30654 0.00000 0.00000 -0.00015 -0.00015 2.30639 R4 2.66255 0.00000 0.00000 -0.00052 -0.00047 2.66208 R5 2.81423 0.00000 0.00000 0.00007 0.00005 2.81429 R6 2.30654 0.00000 0.00000 -0.00007 -0.00007 2.30647 R7 2.66168 0.00000 0.00000 -0.00194 -0.00205 2.65964 R8 2.06534 0.00000 0.00000 -0.00060 -0.00060 2.06474 R9 4.08640 0.00001 0.00000 -0.01116 -0.01117 4.07523 R10 2.06534 0.00000 0.00000 -0.00041 -0.00041 2.06493 R11 4.08618 0.00001 0.00000 0.00622 0.00620 4.09238 R12 2.63252 -0.00003 0.00000 -0.00527 -0.00524 2.62728 R13 2.64038 0.00001 0.00000 0.00165 0.00172 2.64210 R14 2.07989 0.00000 0.00000 -0.00021 -0.00021 2.07969 R15 2.81666 0.00001 0.00000 0.00498 0.00496 2.82162 R16 2.08317 0.00000 0.00000 0.00099 0.00099 2.08416 R17 2.87794 0.00002 0.00000 0.00042 0.00039 2.87833 R18 2.12110 0.00000 0.00000 -0.00076 -0.00076 2.12034 R19 2.12805 0.00000 0.00000 0.00026 0.00026 2.12831 R20 2.81669 0.00000 0.00000 0.00035 0.00035 2.81704 R21 2.12109 0.00000 0.00000 0.00060 0.00060 2.12169 R22 2.12806 0.00000 0.00000 -0.00051 -0.00051 2.12755 R23 2.63255 -0.00004 0.00000 -0.00777 -0.00773 2.62481 R24 2.08318 0.00000 0.00000 0.00018 0.00018 2.08336 R25 2.07989 0.00000 0.00000 0.00019 0.00019 2.08008 A1 1.90273 0.00000 0.00000 0.00028 0.00023 1.90296 A2 2.02840 0.00000 0.00000 -0.00053 -0.00050 2.02789 A3 2.35202 0.00000 0.00000 0.00023 0.00026 2.35228 A4 1.88433 0.00000 0.00000 0.00026 0.00027 1.88460 A5 1.90273 0.00000 0.00000 -0.00131 -0.00137 1.90136 A6 2.02838 0.00000 0.00000 0.00093 0.00096 2.02934 A7 2.35203 0.00000 0.00000 0.00039 0.00042 2.35245 A8 1.86747 0.00000 0.00000 0.00194 0.00199 1.86946 A9 2.10327 0.00000 0.00000 -0.00362 -0.00368 2.09960 A10 1.74596 0.00000 0.00000 -0.01894 -0.01881 1.72715 A11 2.20167 0.00000 0.00000 0.00512 0.00510 2.20678 A12 1.87745 0.00000 0.00000 0.00941 0.00917 1.88662 A13 1.54673 0.00000 0.00000 0.00058 0.00059 1.54732 A14 1.86747 0.00000 0.00000 -0.00114 -0.00112 1.86636 A15 2.10331 0.00000 0.00000 -0.00262 -0.00261 2.10070 A16 1.74549 0.00000 0.00000 0.01337 0.01351 1.75900 A17 2.20165 0.00000 0.00000 0.00353 0.00351 2.20517 A18 1.87768 0.00000 0.00000 -0.00749 -0.00771 1.86996 A19 1.54688 0.00000 0.00000 -0.00424 -0.00414 1.54274 A20 2.06327 0.00000 0.00000 -0.00026 -0.00039 2.06288 A21 2.10714 0.00000 0.00000 0.00173 0.00180 2.10894 A22 2.10015 0.00000 0.00000 -0.00144 -0.00137 2.09878 A23 1.68854 -0.00001 0.00000 0.00801 0.00802 1.69656 A24 1.65490 0.00002 0.00000 0.00254 0.00248 1.65738 A25 1.71107 0.00000 0.00000 0.00169 0.00171 1.71278 A26 2.09327 -0.00001 0.00000 -0.01036 -0.01052 2.08275 A27 2.09379 0.00001 0.00000 0.01256 0.01252 2.10631 A28 2.02911 0.00000 0.00000 -0.00718 -0.00708 2.02203 A29 1.98199 0.00000 0.00000 0.00090 0.00031 1.98231 A30 1.92124 0.00000 0.00000 0.00198 0.00216 1.92340 A31 1.87554 0.00000 0.00000 -0.00404 -0.00387 1.87167 A32 1.91889 0.00000 0.00000 0.00052 0.00066 1.91955 A33 1.90379 0.00000 0.00000 -0.00084 -0.00064 1.90315 A34 1.85769 0.00000 0.00000 0.00139 0.00131 1.85899 A35 1.98199 0.00000 0.00000 -0.00030 -0.00087 1.98112 A36 1.91892 0.00000 0.00000 -0.00060 -0.00048 1.91844 A37 1.90376 0.00000 0.00000 0.00095 0.00115 1.90491 A38 1.92130 0.00000 0.00000 -0.00227 -0.00209 1.91921 A39 1.87543 0.00000 0.00000 0.00376 0.00392 1.87935 A40 1.85774 0.00000 0.00000 -0.00148 -0.00156 1.85618 A41 1.65505 0.00002 0.00000 -0.01102 -0.01111 1.64394 A42 1.68869 -0.00001 0.00000 -0.00146 -0.00142 1.68727 A43 1.71101 0.00000 0.00000 0.00129 0.00135 1.71237 A44 2.09309 -0.00001 0.00000 0.00555 0.00537 2.09846 A45 2.02907 0.00000 0.00000 0.00012 0.00021 2.02928 A46 2.09392 0.00000 0.00000 -0.00135 -0.00132 2.09259 A47 2.06321 0.00001 0.00000 0.00395 0.00382 2.06703 A48 2.10017 0.00000 0.00000 -0.00283 -0.00276 2.09741 A49 2.10718 -0.00001 0.00000 -0.00095 -0.00088 2.10630 D1 0.00921 0.00000 0.00000 -0.00372 -0.00376 0.00545 D2 -3.12438 0.00000 0.00000 -0.00239 -0.00246 -3.12684 D3 -0.00572 0.00000 0.00000 0.00516 0.00518 -0.00054 D4 -2.68733 0.00000 0.00000 0.00449 0.00449 -2.68284 D5 1.94918 0.00000 0.00000 0.00199 0.00183 1.95100 D6 3.12576 0.00000 0.00000 0.00348 0.00353 3.12929 D7 0.44416 0.00000 0.00000 0.00281 0.00284 0.44699 D8 -1.20253 0.00000 0.00000 0.00031 0.00018 -1.20235 D9 -0.00916 0.00000 0.00000 0.00098 0.00102 -0.00814 D10 3.12438 0.00000 0.00000 0.00232 0.00238 3.12677 D11 0.00558 0.00000 0.00000 0.00227 0.00225 0.00782 D12 2.68715 0.00000 0.00000 0.01055 0.01051 2.69766 D13 -1.94925 0.00000 0.00000 -0.00102 -0.00085 -1.95010 D14 -3.12584 0.00000 0.00000 0.00057 0.00053 -3.12532 D15 -0.44427 0.00000 0.00000 0.00885 0.00879 -0.43548 D16 1.20251 0.00000 0.00000 -0.00272 -0.00257 1.19995 D17 0.00008 0.00000 0.00000 -0.00439 -0.00439 -0.00431 D18 2.64827 0.00000 0.00000 -0.00588 -0.00585 2.64242 D19 -1.86236 0.00000 0.00000 -0.01589 -0.01595 -1.87830 D20 -2.64804 0.00000 0.00000 -0.01022 -0.01025 -2.65829 D21 0.00014 0.00000 0.00000 -0.01171 -0.01170 -0.01156 D22 1.77270 0.00000 0.00000 -0.02172 -0.02180 1.75090 D23 1.86295 0.00000 0.00000 -0.02103 -0.02099 1.84196 D24 -1.77205 0.00000 0.00000 -0.02252 -0.02245 -1.79450 D25 0.00051 0.00000 0.00000 -0.03253 -0.03254 -0.03203 D26 0.94258 0.00001 0.00000 0.02888 0.02886 0.97144 D27 3.05352 0.00000 0.00000 0.02014 0.01997 3.07349 D28 -1.18052 0.00000 0.00000 0.01358 0.01352 -1.16700 D29 -1.00448 0.00001 0.00000 0.03155 0.03162 -0.97286 D30 1.10646 0.00000 0.00000 0.02281 0.02273 1.12919 D31 -3.12758 0.00000 0.00000 0.01626 0.01627 -3.11130 D32 3.05024 0.00000 0.00000 0.02383 0.02389 3.07413 D33 -1.12200 -0.00001 0.00000 0.01509 0.01500 -1.10700 D34 0.92714 0.00000 0.00000 0.00854 0.00855 0.93569 D35 -3.05415 0.00001 0.00000 0.01867 0.01880 -3.03534 D36 -0.94334 0.00000 0.00000 0.02201 0.02199 -0.92134 D37 1.17992 0.00000 0.00000 0.02056 0.02059 1.20051 D38 -1.10720 0.00001 0.00000 0.02054 0.02063 -1.08657 D39 1.00361 0.00000 0.00000 0.02389 0.02382 1.02743 D40 3.12686 0.00000 0.00000 0.02244 0.02242 -3.13391 D41 1.12135 0.00001 0.00000 0.02111 0.02122 1.14257 D42 -3.05103 0.00000 0.00000 0.02445 0.02441 -3.02662 D43 -0.92777 0.00000 0.00000 0.02300 0.02301 -0.90477 D44 1.14988 0.00000 0.00000 -0.00388 -0.00399 1.14589 D45 -0.58742 -0.00001 0.00000 -0.00945 -0.00936 -0.59678 D46 2.95349 0.00000 0.00000 0.00634 0.00646 2.95995 D47 -1.82221 0.00000 0.00000 -0.00398 -0.00411 -1.82632 D48 2.72367 -0.00001 0.00000 -0.00956 -0.00948 2.71419 D49 -0.01861 0.00000 0.00000 0.00624 0.00634 -0.01226 D50 0.00013 0.00000 0.00000 -0.00821 -0.00820 -0.00807 D51 -2.97268 0.00000 0.00000 -0.00927 -0.00928 -2.98195 D52 2.97292 0.00000 0.00000 -0.00779 -0.00776 2.96516 D53 0.00012 0.00000 0.00000 -0.00885 -0.00884 -0.00872 D54 -1.19509 0.00001 0.00000 0.03828 0.03838 -1.15671 D55 0.96478 0.00001 0.00000 0.04114 0.04115 1.00593 D56 2.98097 0.00001 0.00000 0.04158 0.04167 3.02264 D57 0.56136 0.00001 0.00000 0.04718 0.04715 0.60851 D58 2.72123 0.00001 0.00000 0.05003 0.04992 2.77115 D59 -1.54577 0.00000 0.00000 0.05048 0.05044 -1.49532 D60 -2.96525 0.00000 0.00000 0.03638 0.03649 -2.92876 D61 -0.80538 0.00000 0.00000 0.03924 0.03926 -0.76612 D62 1.21081 0.00000 0.00000 0.03968 0.03979 1.25059 D63 0.00082 0.00000 0.00000 -0.06239 -0.06239 -0.06157 D64 2.16207 0.00000 0.00000 -0.06605 -0.06612 2.09595 D65 -2.09016 0.00000 0.00000 -0.06763 -0.06761 -2.15777 D66 -2.16034 0.00000 0.00000 -0.06604 -0.06597 -2.22630 D67 0.00092 0.00000 0.00000 -0.06970 -0.06970 -0.06878 D68 2.03187 0.00000 0.00000 -0.07128 -0.07119 1.96068 D69 2.09197 0.00000 0.00000 -0.06752 -0.06754 2.02442 D70 -2.02997 0.00000 0.00000 -0.07118 -0.07128 -2.10124 D71 0.00099 0.00000 0.00000 -0.07276 -0.07277 -0.07178 D72 1.19407 -0.00001 0.00000 0.04025 0.04012 1.23419 D73 -0.56260 -0.00001 0.00000 0.04750 0.04748 -0.51512 D74 2.96424 0.00000 0.00000 0.03600 0.03592 3.00016 D75 -0.96588 -0.00001 0.00000 0.04301 0.04298 -0.92291 D76 -2.72256 0.00000 0.00000 0.05026 0.05034 -2.67222 D77 0.80428 0.00001 0.00000 0.03876 0.03878 0.84306 D78 -2.98211 0.00000 0.00000 0.04387 0.04375 -2.93835 D79 1.54441 0.00000 0.00000 0.05112 0.05111 1.59552 D80 -1.21194 0.00001 0.00000 0.03962 0.03956 -1.17238 D81 -1.14988 0.00000 0.00000 0.00397 0.00402 -1.14585 D82 1.82222 -0.00001 0.00000 0.00484 0.00492 1.82714 D83 0.58764 0.00001 0.00000 -0.00865 -0.00875 0.57889 D84 -2.72344 0.00001 0.00000 -0.00778 -0.00785 -2.73129 D85 -2.95354 0.00000 0.00000 0.00369 0.00364 -2.94990 D86 0.01856 0.00000 0.00000 0.00456 0.00454 0.02310 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.098546 0.001800 NO RMS Displacement 0.026532 0.001200 NO Predicted change in Energy=-3.814059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086030 1.120680 -1.549119 2 8 0 -1.159105 -0.037687 -2.348287 3 6 0 -1.101961 -1.158094 -1.496293 4 6 0 -0.975589 -0.688911 -0.088535 5 6 0 -0.969452 0.718145 -0.119942 6 1 0 -1.320759 -1.318159 0.735300 7 1 0 -1.318754 1.385131 0.671978 8 8 0 -1.170288 -2.250914 -2.035528 9 8 0 -1.139339 2.187146 -2.140225 10 6 0 1.650959 -0.701024 -0.749401 11 6 0 1.035243 -1.358780 0.309455 12 6 0 1.101032 -0.764167 1.677508 13 6 0 1.063689 0.758512 1.682437 14 6 0 1.052860 1.357508 0.317404 15 6 0 1.663423 0.697036 -0.741032 16 1 0 1.974319 -1.253015 -1.644887 17 1 0 0.849438 -2.445021 0.265593 18 1 0 0.272987 -1.170089 2.316676 19 1 0 0.173929 1.117424 2.265595 20 1 0 0.886930 2.446082 0.263535 21 1 0 2.004757 1.252567 -1.627872 22 1 0 2.065421 -1.109602 2.145563 23 1 0 1.973027 1.148394 2.219685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409193 0.000000 3 C 2.279442 1.408713 0.000000 4 C 2.328116 2.358866 1.489257 0.000000 5 C 1.489353 2.360672 2.330702 1.407420 0.000000 6 H 3.349867 3.342790 2.247999 1.092611 2.236379 7 H 2.248860 3.342439 3.349088 2.235574 1.092712 8 O 3.407542 2.235244 1.220532 2.503706 3.539084 9 O 1.220491 2.234629 3.406858 3.536658 2.503671 10 C 3.383676 3.300441 2.888828 2.708439 3.045786 11 C 3.755239 3.691076 2.805109 2.156517 2.918356 12 C 4.329782 4.673651 3.883473 2.727073 3.116886 13 C 3.898129 4.671347 4.297411 3.064315 2.717326 14 C 2.848657 3.734337 3.776375 2.909849 2.165596 15 C 2.896889 3.330127 3.414567 3.051390 2.705222 16 H 3.874188 3.433677 3.081328 3.382662 3.857034 17 H 4.444484 4.081895 2.927179 2.557352 3.669144 18 H 4.694563 5.009501 4.053314 2.752365 3.323581 19 H 4.017406 4.939551 4.577956 3.182163 2.675356 20 H 2.989143 4.144512 4.476915 3.663483 2.564951 21 H 3.094601 3.491959 3.934500 3.875739 3.377185 22 H 5.343826 5.633938 4.826776 3.796830 4.205190 23 H 4.854120 5.664222 5.346394 4.171080 3.783801 6 7 8 9 10 6 H 0.000000 7 H 2.704032 0.000000 8 O 2.927484 4.535797 0.000000 9 O 4.537480 2.929830 4.439403 0.000000 10 C 3.378801 3.897635 3.466369 4.249904 0.000000 11 C 2.394523 3.633424 3.340541 4.827352 1.390296 12 C 2.657016 3.389091 4.599559 5.320207 2.489235 13 C 3.300791 2.662651 5.279258 4.637572 2.896371 14 C 3.601097 2.398132 4.847617 3.396171 2.394442 15 C 3.891774 3.370972 4.289061 3.468954 1.398141 16 H 4.065350 4.813731 3.322191 4.666362 1.100523 17 H 2.490019 4.419985 3.067919 5.585711 2.171214 18 H 2.250044 3.430425 4.710934 5.755837 3.394061 19 H 3.241598 2.199860 5.626036 4.720194 3.818189 20 H 4.389301 2.481428 5.619574 3.154501 3.393237 21 H 4.822061 4.043836 4.745679 3.319832 2.171037 22 H 3.674038 4.455085 5.408690 6.285460 2.952885 23 H 4.374507 3.645169 6.288288 5.456615 3.512769 11 12 13 14 15 11 C 0.000000 12 C 1.493138 0.000000 13 C 2.523651 1.523145 0.000000 14 C 2.716357 2.520656 1.490714 0.000000 15 C 2.392595 2.881099 2.497331 1.388992 0.000000 16 H 2.170829 3.469857 3.993316 3.393302 2.171706 17 H 1.102890 2.209541 3.509412 3.808319 3.398291 18 H 2.155360 1.122037 2.178755 3.315726 3.843051 19 H 3.271075 2.178475 1.122748 2.150723 3.381586 20 H 3.808028 3.514379 2.211881 1.102464 2.161309 21 H 3.392981 3.976112 3.476757 2.168229 1.100731 22 H 2.120059 1.126253 2.169747 3.233276 3.428990 23 H 3.288517 2.170765 1.125850 2.123466 3.010885 16 17 18 19 20 16 H 0.000000 17 H 2.517175 0.000000 18 H 4.312237 2.482879 0.000000 19 H 4.914494 4.140934 2.290226 0.000000 20 H 4.302070 4.891247 4.203451 2.506381 0.000000 21 H 2.505824 4.311858 4.942443 4.304565 2.500287 22 H 3.794256 2.606961 1.801599 2.924345 4.192106 23 H 4.549911 4.241882 2.876614 1.799950 2.586527 21 22 23 21 H 0.000000 22 H 4.452227 0.000000 23 H 3.849098 2.261101 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 -1.476386 -1.132416 -0.239867 2 8 0 -2.154119 0.015411 0.217293 3 6 0 -1.454604 1.146913 -0.246229 4 6 0 -0.268992 0.696079 -1.026587 5 6 0 -0.283782 -0.711263 -1.026314 6 1 0 0.161393 1.340417 -1.796910 7 1 0 0.124577 -1.363360 -1.802221 8 8 0 -1.925022 2.232777 0.052611 9 8 0 -1.968917 -2.206389 0.066063 10 6 0 0.838591 0.670829 1.444904 11 6 0 1.285845 1.349846 0.317153 12 6 0 2.403306 0.773698 -0.488326 13 6 0 2.390619 -0.748278 -0.546657 14 6 0 1.314713 -1.366100 0.279751 15 6 0 0.858910 -0.727032 1.425672 16 1 0 0.333345 1.206781 2.262603 17 1 0 1.131657 2.437298 0.216951 18 1 0 2.390632 1.197343 -1.527234 19 1 0 2.299049 -1.089467 -1.612381 20 1 0 1.174358 -2.453478 0.164270 21 1 0 0.376362 -1.298501 2.233247 22 1 0 3.366530 1.115271 -0.015069 23 1 0 3.377253 -1.140352 -0.171997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573421 0.8597681 0.6519080 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 468.7562347258 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) = -0.513923582125E-01 A.U. after 18 cycles Convg = 0.8300D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050188 0.000044844 -0.000218590 2 8 0.000067035 0.000146764 -0.000277802 3 6 -0.000087663 0.000508195 -0.000198873 4 6 -0.000686083 -0.001037020 -0.000355299 5 6 -0.000652479 -0.000228239 -0.000465420 6 1 -0.000239681 0.000276729 0.000528397 7 1 -0.000032399 0.000027786 0.000147615 8 8 -0.000078782 -0.000039195 -0.000026294 9 8 0.000003642 0.000025623 0.000016067 10 6 0.000828062 0.000506743 -0.002274399 11 6 0.000193310 -0.000593709 0.004913617 12 6 -0.000052235 -0.000189830 -0.000647474 13 6 -0.000047763 -0.000204679 0.000167346 14 6 -0.001080937 0.001669476 0.002638986 15 6 0.001699294 -0.001370420 -0.002860828 16 1 0.000014635 -0.000049579 -0.000172966 17 1 0.000178755 0.000484312 -0.000931642 18 1 -0.000111518 0.000085212 -0.000142288 19 1 0.000165018 0.000016847 0.000195183 20 1 -0.000029636 0.000070747 0.000275665 21 1 -0.000014048 0.000007352 -0.000211145 22 1 -0.000122730 -0.000049814 0.000086148 23 1 0.000136389 -0.000108146 -0.000186003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913617 RMS 0.000931043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003405257 RMS 0.000402822 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 12 13 14 15 16 20 21 22 23 24 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.06482 0.00081 0.00415 0.00769 0.00962 Eigenvalues --- 0.01074 0.01278 0.01380 0.01763 0.02093 Eigenvalues --- 0.02284 0.02529 0.02736 0.03022 0.03274 Eigenvalues --- 0.03445 0.03643 0.03836 0.03954 0.04025 Eigenvalues --- 0.04146 0.04215 0.04317 0.04534 0.04825 Eigenvalues --- 0.05996 0.07614 0.07983 0.08779 0.09791 Eigenvalues --- 0.09944 0.10085 0.11299 0.12110 0.14065 Eigenvalues --- 0.16238 0.16724 0.17109 0.21828 0.24340 Eigenvalues --- 0.29559 0.30486 0.31470 0.32565 0.33114 Eigenvalues --- 0.33331 0.35327 0.36704 0.36962 0.37516 Eigenvalues --- 0.40307 0.40611 0.41177 0.41665 0.43441 Eigenvalues --- 0.44997 0.48373 0.51349 0.60736 0.64454 Eigenvalues --- 0.83671 1.18849 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D83 1 0.54475 0.54121 0.14632 -0.14342 -0.14009 D20 D18 D73 D45 D57 1 -0.13643 0.13337 0.13129 0.13050 -0.12791 RFO step: Lambda0=7.722347627D-07 Lambda=-2.11737611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02096450 RMS(Int)= 0.00024933 Iteration 2 RMS(Cart)= 0.00031199 RMS(Int)= 0.00006782 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66299 0.00001 0.00000 -0.00051 -0.00048 2.66251 R2 2.81447 0.00022 0.00000 -0.00019 -0.00020 2.81427 R3 2.30639 0.00001 0.00000 0.00014 0.00014 2.30654 R4 2.66208 0.00029 0.00000 0.00041 0.00044 2.66252 R5 2.81429 0.00028 0.00000 -0.00005 -0.00006 2.81423 R6 2.30647 0.00005 0.00000 0.00010 0.00010 2.30657 R7 2.65964 0.00018 0.00000 0.00230 0.00223 2.66187 R8 2.06474 0.00031 0.00000 0.00066 0.00066 2.06539 R9 4.07523 0.00112 0.00000 0.01065 0.01064 4.08587 R10 2.06493 0.00013 0.00000 0.00045 0.00045 2.06538 R11 4.09238 0.00079 0.00000 -0.00562 -0.00563 4.08676 R12 2.62728 0.00252 0.00000 0.00586 0.00589 2.63316 R13 2.64210 -0.00027 0.00000 -0.00190 -0.00185 2.64025 R14 2.07969 0.00017 0.00000 0.00017 0.00017 2.07986 R15 2.82162 -0.00071 0.00000 -0.00541 -0.00542 2.81620 R16 2.08416 -0.00047 0.00000 -0.00110 -0.00110 2.08306 R17 2.87833 0.00003 0.00000 -0.00039 -0.00041 2.87792 R18 2.12034 -0.00003 0.00000 0.00065 0.00065 2.12100 R19 2.12831 -0.00005 0.00000 -0.00016 -0.00016 2.12815 R20 2.81704 0.00031 0.00000 -0.00029 -0.00029 2.81675 R21 2.12169 -0.00002 0.00000 -0.00045 -0.00045 2.12123 R22 2.12755 -0.00002 0.00000 0.00041 0.00041 2.12795 R23 2.62481 0.00341 0.00000 0.00828 0.00831 2.63312 R24 2.08336 0.00006 0.00000 -0.00016 -0.00016 2.08319 R25 2.08008 0.00017 0.00000 -0.00017 -0.00017 2.07991 A1 1.90296 -0.00003 0.00000 -0.00015 -0.00018 1.90278 A2 2.02789 0.00004 0.00000 0.00045 0.00046 2.02836 A3 2.35228 -0.00002 0.00000 -0.00029 -0.00027 2.35201 A4 1.88460 -0.00006 0.00000 -0.00032 -0.00031 1.88429 A5 1.90136 0.00015 0.00000 0.00150 0.00147 1.90283 A6 2.02934 -0.00009 0.00000 -0.00099 -0.00097 2.02837 A7 2.35245 -0.00006 0.00000 -0.00052 -0.00051 2.35195 A8 1.86946 -0.00026 0.00000 -0.00211 -0.00208 1.86738 A9 2.09960 0.00044 0.00000 0.00438 0.00433 2.10392 A10 1.72715 0.00032 0.00000 0.01598 0.01606 1.74321 A11 2.20678 -0.00026 0.00000 -0.00542 -0.00543 2.20135 A12 1.88662 -0.00007 0.00000 -0.00782 -0.00797 1.87865 A13 1.54732 0.00003 0.00000 0.00027 0.00026 1.54758 A14 1.86636 0.00020 0.00000 0.00107 0.00109 1.86745 A15 2.10070 0.00003 0.00000 0.00224 0.00225 2.10295 A16 1.75900 -0.00007 0.00000 -0.01096 -0.01087 1.74812 A17 2.20517 -0.00023 0.00000 -0.00350 -0.00351 2.20165 A18 1.86996 0.00008 0.00000 0.00653 0.00639 1.87635 A19 1.54274 -0.00001 0.00000 0.00375 0.00381 1.54655 A20 2.06288 -0.00017 0.00000 0.00005 -0.00003 2.06285 A21 2.10894 0.00013 0.00000 -0.00161 -0.00158 2.10736 A22 2.09878 0.00005 0.00000 0.00148 0.00153 2.10031 A23 1.69656 -0.00009 0.00000 -0.00757 -0.00758 1.68898 A24 1.65738 0.00012 0.00000 -0.00073 -0.00076 1.65662 A25 1.71278 -0.00009 0.00000 -0.00260 -0.00261 1.71017 A26 2.08275 0.00044 0.00000 0.00966 0.00956 2.09231 A27 2.10631 -0.00076 0.00000 -0.01315 -0.01320 2.09311 A28 2.02203 0.00035 0.00000 0.00816 0.00823 2.03026 A29 1.98231 0.00018 0.00000 -0.00018 -0.00056 1.98175 A30 1.92340 -0.00001 0.00000 -0.00169 -0.00158 1.92183 A31 1.87167 -0.00011 0.00000 0.00300 0.00311 1.87478 A32 1.91955 -0.00012 0.00000 -0.00058 -0.00050 1.91905 A33 1.90315 0.00001 0.00000 0.00040 0.00054 1.90368 A34 1.85899 0.00004 0.00000 -0.00087 -0.00093 1.85806 A35 1.98112 0.00017 0.00000 0.00140 0.00105 1.98217 A36 1.91844 -0.00013 0.00000 0.00011 0.00019 1.91863 A37 1.90491 -0.00003 0.00000 -0.00111 -0.00098 1.90394 A38 1.91921 0.00000 0.00000 0.00131 0.00142 1.92063 A39 1.87935 -0.00005 0.00000 -0.00309 -0.00299 1.87636 A40 1.85618 0.00003 0.00000 0.00129 0.00124 1.85742 A41 1.64394 0.00001 0.00000 0.00983 0.00977 1.65371 A42 1.68727 -0.00003 0.00000 0.00039 0.00041 1.68768 A43 1.71237 0.00003 0.00000 -0.00057 -0.00053 1.71184 A44 2.09846 0.00002 0.00000 -0.00378 -0.00389 2.09457 A45 2.02928 -0.00002 0.00000 -0.00081 -0.00076 2.02852 A46 2.09259 0.00000 0.00000 0.00098 0.00099 2.09359 A47 2.06703 -0.00060 0.00000 -0.00362 -0.00370 2.06333 A48 2.09741 0.00024 0.00000 0.00288 0.00292 2.10033 A49 2.10630 0.00036 0.00000 0.00050 0.00055 2.10684 D1 0.00545 0.00005 0.00000 0.00367 0.00364 0.00909 D2 -3.12684 0.00009 0.00000 0.00252 0.00248 -3.12436 D3 -0.00054 0.00000 0.00000 -0.00417 -0.00415 -0.00469 D4 -2.68284 0.00008 0.00000 -0.00273 -0.00273 -2.68557 D5 1.95100 0.00012 0.00000 -0.00109 -0.00120 1.94980 D6 3.12929 -0.00004 0.00000 -0.00272 -0.00268 3.12661 D7 0.44699 0.00003 0.00000 -0.00128 -0.00126 0.44573 D8 -1.20235 0.00008 0.00000 0.00035 0.00027 -1.20208 D9 -0.00814 -0.00009 0.00000 -0.00184 -0.00181 -0.00995 D10 3.12677 -0.00009 0.00000 -0.00329 -0.00325 3.12351 D11 0.00782 0.00009 0.00000 -0.00079 -0.00081 0.00702 D12 2.69766 -0.00018 0.00000 -0.00871 -0.00874 2.68892 D13 -1.95010 0.00013 0.00000 0.00199 0.00211 -1.94799 D14 -3.12532 0.00010 0.00000 0.00104 0.00101 -3.12431 D15 -0.43548 -0.00018 0.00000 -0.00688 -0.00692 -0.44240 D16 1.19995 0.00013 0.00000 0.00382 0.00393 1.20387 D17 -0.00431 -0.00006 0.00000 0.00293 0.00293 -0.00138 D18 2.64242 -0.00004 0.00000 0.00347 0.00349 2.64591 D19 -1.87830 -0.00009 0.00000 0.01211 0.01208 -1.86622 D20 -2.65829 0.00000 0.00000 0.00811 0.00809 -2.65020 D21 -0.01156 0.00002 0.00000 0.00864 0.00865 -0.00291 D22 1.75090 -0.00003 0.00000 0.01729 0.01723 1.76814 D23 1.84196 0.00016 0.00000 0.01687 0.01689 1.85885 D24 -1.79450 0.00018 0.00000 0.01740 0.01745 -1.77705 D25 -0.03203 0.00013 0.00000 0.02605 0.02604 -0.00600 D26 0.97144 -0.00079 0.00000 -0.02450 -0.02450 0.94694 D27 3.07349 -0.00033 0.00000 -0.01608 -0.01619 3.05730 D28 -1.16700 0.00004 0.00000 -0.00832 -0.00836 -1.17536 D29 -0.97286 -0.00061 0.00000 -0.02646 -0.02641 -0.99927 D30 1.12919 -0.00015 0.00000 -0.01805 -0.01809 1.11110 D31 -3.11130 0.00022 0.00000 -0.01028 -0.01027 -3.12157 D32 3.07413 -0.00032 0.00000 -0.01896 -0.01891 3.05522 D33 -1.10700 0.00014 0.00000 -0.01055 -0.01060 -1.11760 D34 0.93569 0.00051 0.00000 -0.00278 -0.00277 0.93291 D35 -3.03534 0.00007 0.00000 -0.01477 -0.01468 -3.05003 D36 -0.92134 0.00009 0.00000 -0.01678 -0.01679 -0.93813 D37 1.20051 0.00008 0.00000 -0.01580 -0.01578 1.18473 D38 -1.08657 0.00028 0.00000 -0.01592 -0.01588 -1.10245 D39 1.02743 0.00030 0.00000 -0.01793 -0.01798 1.00944 D40 -3.13391 0.00030 0.00000 -0.01695 -0.01697 3.13230 D41 1.14257 0.00005 0.00000 -0.01695 -0.01688 1.12569 D42 -3.02662 0.00007 0.00000 -0.01896 -0.01898 -3.04560 D43 -0.90477 0.00006 0.00000 -0.01798 -0.01797 -0.92274 D44 1.14589 0.00024 0.00000 0.00452 0.00444 1.15032 D45 -0.59678 0.00005 0.00000 0.00767 0.00773 -0.58905 D46 2.95995 -0.00014 0.00000 -0.00711 -0.00699 2.95296 D47 -1.82632 0.00020 0.00000 0.00493 0.00483 -1.82149 D48 2.71419 0.00001 0.00000 0.00808 0.00812 2.72231 D49 -0.01226 -0.00018 0.00000 -0.00670 -0.00660 -0.01886 D50 -0.00807 -0.00007 0.00000 0.00605 0.00606 -0.00201 D51 -2.98195 -0.00010 0.00000 0.00758 0.00758 -2.97438 D52 2.96516 -0.00002 0.00000 0.00533 0.00536 2.97052 D53 -0.00872 -0.00005 0.00000 0.00687 0.00688 -0.00184 D54 -1.15671 0.00001 0.00000 -0.03011 -0.03003 -1.18674 D55 1.00593 -0.00002 0.00000 -0.03232 -0.03231 0.97362 D56 3.02264 -0.00004 0.00000 -0.03257 -0.03251 2.99014 D57 0.60851 0.00006 0.00000 -0.03743 -0.03744 0.57107 D58 2.77115 0.00003 0.00000 -0.03964 -0.03972 2.73143 D59 -1.49532 0.00001 0.00000 -0.03989 -0.03992 -1.53524 D60 -2.92876 -0.00001 0.00000 -0.02833 -0.02823 -2.95699 D61 -0.76612 -0.00005 0.00000 -0.03054 -0.03051 -0.79663 D62 1.25059 -0.00007 0.00000 -0.03079 -0.03071 1.21988 D63 -0.06157 0.00012 0.00000 0.04947 0.04946 -0.01211 D64 2.09595 0.00014 0.00000 0.05228 0.05223 2.14818 D65 -2.15777 0.00009 0.00000 0.05327 0.05327 -2.10451 D66 -2.22630 0.00010 0.00000 0.05228 0.05232 -2.17398 D67 -0.06878 0.00012 0.00000 0.05509 0.05509 -0.01369 D68 1.96068 0.00007 0.00000 0.05607 0.05613 2.01681 D69 2.02442 0.00011 0.00000 0.05343 0.05342 2.07784 D70 -2.10124 0.00013 0.00000 0.05624 0.05618 -2.04506 D71 -0.07178 0.00008 0.00000 0.05722 0.05722 -0.01456 D72 1.23419 -0.00014 0.00000 -0.03175 -0.03184 1.20235 D73 -0.51512 -0.00012 0.00000 -0.03748 -0.03750 -0.55262 D74 3.00016 -0.00011 0.00000 -0.02745 -0.02750 2.97266 D75 -0.92291 -0.00010 0.00000 -0.03391 -0.03393 -0.95684 D76 -2.67222 -0.00007 0.00000 -0.03964 -0.03959 -2.71181 D77 0.84306 -0.00006 0.00000 -0.02961 -0.02960 0.81347 D78 -2.93835 -0.00011 0.00000 -0.03442 -0.03449 -2.97285 D79 1.59552 -0.00009 0.00000 -0.04015 -0.04015 1.55537 D80 -1.17238 -0.00007 0.00000 -0.03012 -0.03016 -1.20254 D81 -1.14585 -0.00013 0.00000 -0.00422 -0.00419 -1.15004 D82 1.82714 -0.00012 0.00000 -0.00553 -0.00547 1.82167 D83 0.57889 -0.00013 0.00000 0.00679 0.00672 0.58562 D84 -2.73129 -0.00011 0.00000 0.00548 0.00544 -2.72586 D85 -2.94990 -0.00015 0.00000 -0.00404 -0.00407 -2.95397 D86 0.02310 -0.00013 0.00000 -0.00534 -0.00536 0.01774 Item Value Threshold Converged? Maximum Force 0.003405 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.077921 0.001800 NO RMS Displacement 0.020967 0.001200 NO Predicted change in Energy=-1.114433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091264 1.125398 -1.536745 2 8 0 -1.155468 -0.022045 -2.351827 3 6 0 -1.095372 -1.153657 -1.514585 4 6 0 -0.973789 -0.704864 -0.099808 5 6 0 -0.972457 0.703672 -0.113407 6 1 0 -1.324329 -1.341078 0.716839 7 1 0 -1.324058 1.356448 0.689587 8 8 0 -1.159698 -2.238947 -2.069417 9 8 0 -1.150779 2.199905 -2.112658 10 6 0 1.655338 -0.705225 -0.743737 11 6 0 1.043262 -1.357858 0.324451 12 6 0 1.088597 -0.755633 1.686864 13 6 0 1.080404 0.767254 1.679456 14 6 0 1.045189 1.356451 0.310743 15 6 0 1.657343 0.691921 -0.750009 16 1 0 1.981856 -1.265624 -1.632944 17 1 0 0.865736 -2.444698 0.276060 18 1 0 0.236096 -1.140232 2.307402 19 1 0 0.215163 1.148170 2.284672 20 1 0 0.871789 2.443556 0.252657 21 1 0 1.987105 1.243407 -1.643615 22 1 0 2.032852 -1.116147 2.183523 23 1 0 2.013221 1.142987 2.186108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408939 0.000000 3 C 2.279167 1.408946 0.000000 4 C 2.329903 2.360262 1.489225 0.000000 5 C 1.489248 2.360229 2.329823 1.408602 0.000000 6 H 3.349099 3.344409 2.250956 1.092959 2.234754 7 H 2.250362 3.343480 3.348327 2.234914 1.092949 8 O 3.406940 2.234821 1.220587 2.503464 3.538367 9 O 1.220567 2.234790 3.406925 3.538442 2.503501 10 C 3.394681 3.309579 2.891660 2.706834 3.047558 11 C 3.766538 3.712313 2.827986 2.162149 2.916290 12 C 4.322237 4.678141 3.895821 2.729142 3.101370 13 C 3.897223 4.676896 4.315761 3.090731 2.726286 14 C 2.833906 3.719196 3.770207 2.914420 2.162619 15 C 2.891659 3.314736 3.401201 3.049037 2.705780 16 H 3.894908 3.450519 3.081537 3.376506 3.862005 17 H 4.456647 4.106130 2.952819 2.559717 3.666452 18 H 4.655366 4.989510 4.047292 2.729107 3.274278 19 H 4.038625 4.974450 4.631443 3.245472 2.712711 20 H 2.965312 4.119745 4.464617 3.666462 2.561727 21 H 3.082483 3.461026 3.906946 3.866005 3.375183 22 H 5.350235 5.650827 4.843882 3.797716 4.197560 23 H 4.847450 5.656036 5.350986 4.190728 3.794080 6 7 8 9 10 6 H 0.000000 7 H 2.697665 0.000000 8 O 2.931978 4.534973 0.000000 9 O 4.535938 2.931556 4.439071 0.000000 10 C 3.378758 3.896371 3.469028 4.264741 0.000000 11 C 2.399945 3.620081 3.370453 4.838491 1.393411 12 C 2.665691 3.358029 4.622197 5.309085 2.496309 13 C 3.339826 2.666163 5.301825 4.627180 2.893200 14 C 3.613336 2.399344 4.842889 3.377360 2.394727 15 C 3.895523 3.376800 4.273938 3.466464 1.397161 16 H 4.056850 4.816479 3.317714 4.696107 1.100613 17 H 2.491716 4.406236 3.105798 5.598629 2.165462 18 H 2.237221 3.359289 4.723554 5.711118 3.393071 19 H 3.320315 2.226405 5.685147 4.723183 3.831506 20 H 4.400211 2.488866 5.607567 3.121676 3.394344 21 H 4.818392 4.052210 4.712798 3.313790 2.171869 22 H 3.670480 4.428817 5.435122 6.291970 2.979971 23 H 4.412321 3.663683 6.293997 5.441265 3.482522 11 12 13 14 15 11 C 0.000000 12 C 1.490268 0.000000 13 C 2.520619 1.522928 0.000000 14 C 2.714344 2.521209 1.490560 0.000000 15 C 2.394401 2.890889 2.498166 1.393387 0.000000 16 H 2.172754 3.475504 3.989636 3.395665 2.171835 17 H 1.102306 2.212007 3.511728 3.805541 3.393794 18 H 2.151970 1.122383 2.178457 3.297682 3.837251 19 H 3.287612 2.178240 1.122508 2.151446 3.390772 20 H 3.805957 3.512659 2.211168 1.102379 2.165793 21 H 3.395689 3.986925 3.477302 2.172441 1.100641 22 H 2.119873 1.126169 2.169895 3.255231 3.466372 23 H 3.265091 2.170008 1.126065 2.121238 2.991805 16 17 18 19 20 16 H 0.000000 17 H 2.506040 0.000000 18 H 4.311581 2.494880 0.000000 19 H 4.929028 4.167309 2.288611 0.000000 20 H 4.306479 4.888314 4.179668 2.497653 0.000000 21 H 2.509059 4.306361 4.935414 4.310486 2.506020 22 H 3.819733 2.601081 1.801183 2.905401 4.212814 23 H 4.515258 4.223327 2.895855 1.800765 2.594722 21 22 23 21 H 0.000000 22 H 4.496285 0.000000 23 H 3.831129 2.259221 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 -1.468295 -1.138359 -0.242803 2 8 0 -2.154556 0.002364 0.218613 3 6 0 -1.465236 1.140805 -0.243901 4 6 0 -0.275791 0.703597 -1.026117 5 6 0 -0.278352 -0.705003 -1.026446 6 1 0 0.146028 1.347412 -1.802086 7 1 0 0.138765 -1.350242 -1.803761 8 8 0 -1.946706 2.221555 0.056093 9 8 0 -1.952160 -2.217512 0.059004 10 6 0 0.843607 0.692643 1.438387 11 6 0 1.301342 1.355572 0.301463 12 6 0 2.403287 0.764671 -0.509373 13 6 0 2.400295 -0.758202 -0.521811 14 6 0 1.305835 -1.358754 0.292599 15 6 0 0.847162 -0.704507 1.434136 16 1 0 0.343702 1.244843 2.248646 17 1 0 1.147916 2.442366 0.199399 18 1 0 2.361933 1.156371 -1.560375 19 1 0 2.342993 -1.132089 -1.578670 20 1 0 1.158612 -2.445914 0.184672 21 1 0 0.351570 -1.264195 2.241942 22 1 0 3.375567 1.127201 -0.071766 23 1 0 3.377177 -1.131783 -0.104485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577956 0.8581661 0.6510192 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 468.6282277195 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) = -0.515019791746E-01 A.U. after 13 cycles Convg = 0.8569D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008541 0.000025839 0.000016924 2 8 -0.000005123 -0.000005239 0.000014304 3 6 -0.000021023 -0.000049357 0.000029716 4 6 0.000038779 0.000034589 -0.000035917 5 6 0.000070950 -0.000029253 0.000040053 6 1 0.000010973 0.000007780 -0.000038975 7 1 0.000005439 0.000004980 -0.000013692 8 8 0.000018394 0.000004114 0.000003570 9 8 0.000000325 0.000003125 -0.000001454 10 6 -0.000136693 -0.000012475 0.000229455 11 6 0.000035830 0.000047418 -0.000456726 12 6 0.000036003 0.000023896 0.000053830 13 6 0.000024817 0.000044654 -0.000017343 14 6 0.000013986 -0.000176846 -0.000266783 15 6 -0.000128017 0.000146318 0.000316507 16 1 0.000013157 -0.000006706 0.000022308 17 1 0.000006724 -0.000049298 0.000083916 18 1 -0.000015522 0.000009749 -0.000022828 19 1 0.000031995 0.000020918 0.000034765 20 1 -0.000006433 -0.000011973 -0.000017091 21 1 0.000010518 -0.000006094 0.000020660 22 1 -0.000024517 -0.000012868 0.000048695 23 1 0.000027980 -0.000013274 -0.000043896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456726 RMS 0.000091017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352877 RMS 0.000040961 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.06457 0.00043 0.00393 0.00786 0.00987 Eigenvalues --- 0.01075 0.01260 0.01375 0.01771 0.02089 Eigenvalues --- 0.02291 0.02520 0.02775 0.03020 0.03275 Eigenvalues --- 0.03456 0.03675 0.03830 0.03952 0.04032 Eigenvalues --- 0.04155 0.04231 0.04335 0.04514 0.04827 Eigenvalues --- 0.05986 0.07622 0.08006 0.08779 0.09790 Eigenvalues --- 0.09943 0.10081 0.11296 0.12112 0.14065 Eigenvalues --- 0.16256 0.16734 0.17108 0.21906 0.24328 Eigenvalues --- 0.29559 0.30515 0.31481 0.32641 0.33122 Eigenvalues --- 0.33344 0.35347 0.36711 0.36966 0.37524 Eigenvalues --- 0.40307 0.40611 0.41179 0.41675 0.43490 Eigenvalues --- 0.45002 0.48406 0.51563 0.60742 0.64455 Eigenvalues --- 0.83681 1.18849 1.196121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D84 D83 1 0.54835 0.54258 0.14441 -0.14155 -0.14106 D20 D18 D73 D45 R7 1 -0.13480 0.13329 0.13275 0.13039 -0.12715 RFO step: Lambda0=6.892624596D-09 Lambda=-1.98923888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01861308 RMS(Int)= 0.00017604 Iteration 2 RMS(Cart)= 0.00022874 RMS(Int)= 0.00004142 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 0.00001 0.00000 0.00034 0.00036 2.66287 R2 2.81427 -0.00001 0.00000 -0.00041 -0.00042 2.81385 R3 2.30654 0.00000 0.00000 0.00001 0.00001 2.30655 R4 2.66252 0.00000 0.00000 -0.00009 -0.00007 2.66246 R5 2.81423 -0.00003 0.00000 0.00025 0.00024 2.81447 R6 2.30657 -0.00001 0.00000 -0.00014 -0.00014 2.30643 R7 2.66187 -0.00001 0.00000 -0.00119 -0.00125 2.66063 R8 2.06539 -0.00004 0.00000 -0.00025 -0.00025 2.06514 R9 4.08587 -0.00006 0.00000 -0.00203 -0.00203 4.08384 R10 2.06538 -0.00001 0.00000 -0.00030 -0.00030 2.06507 R11 4.08676 -0.00005 0.00000 0.00248 0.00247 4.08922 R12 2.63316 -0.00027 0.00000 -0.00338 -0.00336 2.62981 R13 2.64025 0.00001 0.00000 0.00082 0.00085 2.64110 R14 2.07986 -0.00001 0.00000 0.00012 0.00012 2.07998 R15 2.81620 0.00008 0.00000 0.00269 0.00269 2.81889 R16 2.08306 0.00004 0.00000 0.00069 0.00069 2.08375 R17 2.87792 0.00000 0.00000 0.00053 0.00054 2.87845 R18 2.12100 0.00000 0.00000 0.00023 0.00023 2.12123 R19 2.12815 0.00001 0.00000 -0.00032 -0.00032 2.12783 R20 2.81675 -0.00004 0.00000 -0.00063 -0.00063 2.81612 R21 2.12123 0.00000 0.00000 -0.00046 -0.00046 2.12077 R22 2.12795 0.00000 0.00000 0.00034 0.00034 2.12830 R23 2.63312 -0.00035 0.00000 -0.00387 -0.00386 2.62926 R24 2.08319 -0.00001 0.00000 -0.00010 -0.00010 2.08310 R25 2.07991 -0.00002 0.00000 -0.00002 -0.00002 2.07989 A1 1.90278 -0.00001 0.00000 -0.00028 -0.00030 1.90248 A2 2.02836 0.00000 0.00000 0.00001 0.00002 2.02838 A3 2.35201 0.00000 0.00000 0.00026 0.00027 2.35228 A4 1.88429 0.00001 0.00000 0.00015 0.00016 1.88445 A5 1.90283 -0.00002 0.00000 -0.00050 -0.00052 1.90231 A6 2.02837 0.00001 0.00000 0.00027 0.00029 2.02865 A7 2.35195 0.00001 0.00000 0.00023 0.00024 2.35218 A8 1.86738 0.00002 0.00000 0.00036 0.00038 1.86775 A9 2.10392 -0.00003 0.00000 -0.00229 -0.00229 2.10164 A10 1.74321 -0.00001 0.00000 0.00792 0.00798 1.75119 A11 2.20135 0.00001 0.00000 0.00128 0.00126 2.20261 A12 1.87865 -0.00001 0.00000 -0.00308 -0.00320 1.87545 A13 1.54758 0.00000 0.00000 -0.00290 -0.00286 1.54472 A14 1.86745 -0.00001 0.00000 0.00026 0.00028 1.86772 A15 2.10295 -0.00001 0.00000 0.00154 0.00153 2.10448 A16 1.74812 0.00001 0.00000 -0.01007 -0.01000 1.73812 A17 2.20165 0.00002 0.00000 0.00098 0.00097 2.20263 A18 1.87635 0.00000 0.00000 0.00369 0.00357 1.87992 A19 1.54655 0.00000 0.00000 0.00008 0.00012 1.54667 A20 2.06285 0.00003 0.00000 0.00129 0.00124 2.06409 A21 2.10736 -0.00003 0.00000 -0.00062 -0.00059 2.10677 A22 2.10031 0.00000 0.00000 -0.00066 -0.00064 2.09967 A23 1.68898 -0.00001 0.00000 -0.00068 -0.00067 1.68831 A24 1.65662 0.00003 0.00000 -0.00385 -0.00389 1.65273 A25 1.71017 0.00000 0.00000 0.00333 0.00334 1.71350 A26 2.09231 -0.00006 0.00000 0.00170 0.00164 2.09396 A27 2.09311 0.00008 0.00000 0.00495 0.00497 2.09808 A28 2.03026 -0.00003 0.00000 -0.00625 -0.00619 2.02407 A29 1.98175 -0.00003 0.00000 0.00111 0.00090 1.98265 A30 1.92183 0.00001 0.00000 -0.00185 -0.00178 1.92005 A31 1.87478 0.00002 0.00000 0.00206 0.00212 1.87690 A32 1.91905 0.00001 0.00000 -0.00043 -0.00037 1.91868 A33 1.90368 0.00000 0.00000 0.00011 0.00017 1.90386 A34 1.85806 -0.00001 0.00000 -0.00107 -0.00110 1.85696 A35 1.98217 -0.00001 0.00000 -0.00106 -0.00128 1.98089 A36 1.91863 0.00001 0.00000 0.00107 0.00113 1.91976 A37 1.90394 0.00001 0.00000 -0.00050 -0.00045 1.90349 A38 1.92063 0.00001 0.00000 0.00238 0.00245 1.92308 A39 1.87636 -0.00001 0.00000 -0.00279 -0.00273 1.87363 A40 1.85742 0.00000 0.00000 0.00092 0.00089 1.85831 A41 1.65371 0.00004 0.00000 0.00276 0.00273 1.65644 A42 1.68768 -0.00001 0.00000 0.00366 0.00367 1.69134 A43 1.71184 0.00000 0.00000 -0.00303 -0.00301 1.70883 A44 2.09457 -0.00002 0.00000 -0.00442 -0.00449 2.09008 A45 2.02852 0.00000 0.00000 0.00266 0.00271 2.03123 A46 2.09359 0.00001 0.00000 0.00040 0.00042 2.09401 A47 2.06333 0.00006 0.00000 0.00023 0.00017 2.06351 A48 2.10033 -0.00003 0.00000 -0.00139 -0.00136 2.09897 A49 2.10684 -0.00003 0.00000 0.00118 0.00121 2.10805 D1 0.00909 0.00000 0.00000 0.00201 0.00198 0.01107 D2 -3.12436 0.00000 0.00000 0.00241 0.00238 -3.12198 D3 -0.00469 0.00000 0.00000 -0.00486 -0.00485 -0.00954 D4 -2.68557 -0.00001 0.00000 -0.01044 -0.01044 -2.69601 D5 1.94980 0.00000 0.00000 -0.00480 -0.00487 1.94493 D6 3.12661 0.00000 0.00000 -0.00538 -0.00535 3.12126 D7 0.44573 0.00000 0.00000 -0.01095 -0.01094 0.43479 D8 -1.20208 0.00000 0.00000 -0.00531 -0.00537 -1.20746 D9 -0.00995 0.00001 0.00000 0.00147 0.00149 -0.00846 D10 3.12351 0.00001 0.00000 0.00177 0.00180 3.12531 D11 0.00702 -0.00001 0.00000 -0.00454 -0.00455 0.00247 D12 2.68892 0.00001 0.00000 -0.00531 -0.00532 2.68361 D13 -1.94799 0.00000 0.00000 -0.00445 -0.00438 -1.95237 D14 -3.12431 -0.00001 0.00000 -0.00491 -0.00493 -3.12924 D15 -0.44240 0.00000 0.00000 -0.00569 -0.00570 -0.44810 D16 1.20387 -0.00001 0.00000 -0.00483 -0.00477 1.19910 D17 -0.00138 0.00001 0.00000 0.00556 0.00556 0.00418 D18 2.64591 0.00000 0.00000 0.01171 0.01172 2.65763 D19 -1.86622 0.00000 0.00000 0.01527 0.01525 -1.85098 D20 -2.65020 0.00000 0.00000 0.00763 0.00761 -2.64258 D21 -0.00291 0.00000 0.00000 0.01378 0.01378 0.01087 D22 1.76814 0.00000 0.00000 0.01734 0.01730 1.78544 D23 1.85885 0.00000 0.00000 0.01337 0.01340 1.87225 D24 -1.77705 -0.00001 0.00000 0.01952 0.01956 -1.75749 D25 -0.00600 0.00000 0.00000 0.02308 0.02308 0.01709 D26 0.94694 0.00007 0.00000 -0.01562 -0.01561 0.93133 D27 3.05730 0.00001 0.00000 -0.01472 -0.01478 3.04252 D28 -1.17536 -0.00001 0.00000 -0.02133 -0.02135 -1.19671 D29 -0.99927 0.00005 0.00000 -0.01830 -0.01829 -1.01756 D30 1.11110 -0.00001 0.00000 -0.01741 -0.01746 1.09364 D31 -3.12157 -0.00003 0.00000 -0.02402 -0.02403 3.13759 D32 3.05522 0.00004 0.00000 -0.01789 -0.01788 3.03734 D33 -1.11760 -0.00001 0.00000 -0.01700 -0.01705 -1.13465 D34 0.93291 -0.00003 0.00000 -0.02361 -0.02362 0.90930 D35 -3.05003 -0.00001 0.00000 -0.01537 -0.01530 -3.06533 D36 -0.93813 -0.00003 0.00000 -0.01875 -0.01874 -0.95687 D37 1.18473 -0.00002 0.00000 -0.01814 -0.01812 1.16661 D38 -1.10245 -0.00002 0.00000 -0.01804 -0.01798 -1.12043 D39 1.00944 -0.00003 0.00000 -0.02142 -0.02142 0.98802 D40 3.13230 -0.00002 0.00000 -0.02081 -0.02080 3.11151 D41 1.12569 0.00000 0.00000 -0.01617 -0.01612 1.10957 D42 -3.04560 -0.00001 0.00000 -0.01955 -0.01957 -3.06517 D43 -0.92274 0.00000 0.00000 -0.01894 -0.01894 -0.94168 D44 1.15032 -0.00001 0.00000 -0.00062 -0.00066 1.14967 D45 -0.58905 -0.00002 0.00000 0.00394 0.00396 -0.58509 D46 2.95296 0.00001 0.00000 0.00417 0.00417 2.95713 D47 -1.82149 -0.00001 0.00000 -0.00063 -0.00066 -1.82216 D48 2.72231 -0.00002 0.00000 0.00393 0.00396 2.72627 D49 -0.01886 0.00001 0.00000 0.00416 0.00417 -0.01469 D50 -0.00201 0.00001 0.00000 0.00677 0.00676 0.00476 D51 -2.97438 0.00001 0.00000 0.00651 0.00651 -2.96786 D52 2.97052 0.00001 0.00000 0.00678 0.00677 2.97730 D53 -0.00184 0.00001 0.00000 0.00652 0.00652 0.00468 D54 -1.18674 0.00000 0.00000 -0.02527 -0.02525 -1.21199 D55 0.97362 0.00000 0.00000 -0.02644 -0.02644 0.94718 D56 2.99014 0.00000 0.00000 -0.02754 -0.02750 2.96263 D57 0.57107 -0.00001 0.00000 -0.02805 -0.02805 0.54302 D58 2.73143 -0.00001 0.00000 -0.02922 -0.02925 2.70218 D59 -1.53524 -0.00001 0.00000 -0.03031 -0.03031 -1.56555 D60 -2.95699 -0.00002 0.00000 -0.02586 -0.02585 -2.98285 D61 -0.79663 -0.00002 0.00000 -0.02703 -0.02705 -0.82368 D62 1.21988 -0.00002 0.00000 -0.02812 -0.02811 1.19178 D63 -0.01211 0.00001 0.00000 0.03818 0.03818 0.02607 D64 2.14818 0.00002 0.00000 0.04135 0.04133 2.18951 D65 -2.10451 0.00002 0.00000 0.04276 0.04278 -2.06173 D66 -2.17398 0.00001 0.00000 0.04012 0.04014 -2.13384 D67 -0.01369 0.00002 0.00000 0.04329 0.04329 0.02960 D68 2.01681 0.00002 0.00000 0.04471 0.04474 2.06155 D69 2.07784 0.00002 0.00000 0.04159 0.04158 2.11941 D70 -2.04506 0.00002 0.00000 0.04476 0.04473 -2.00033 D71 -0.01456 0.00003 0.00000 0.04618 0.04618 0.03162 D72 1.20235 -0.00001 0.00000 -0.02516 -0.02519 1.17716 D73 -0.55262 -0.00002 0.00000 -0.03026 -0.03024 -0.58286 D74 2.97266 0.00000 0.00000 -0.02666 -0.02667 2.94599 D75 -0.95684 -0.00002 0.00000 -0.02761 -0.02762 -0.98447 D76 -2.71181 -0.00003 0.00000 -0.03272 -0.03268 -2.74449 D77 0.81347 0.00000 0.00000 -0.02912 -0.02910 0.78436 D78 -2.97285 -0.00002 0.00000 -0.02840 -0.02844 -3.00128 D79 1.55537 -0.00003 0.00000 -0.03350 -0.03349 1.52188 D80 -1.20254 0.00000 0.00000 -0.02990 -0.02992 -1.23245 D81 -1.15004 0.00000 0.00000 0.00238 0.00242 -1.14762 D82 1.82167 0.00000 0.00000 0.00238 0.00241 1.82408 D83 0.58562 0.00004 0.00000 0.00688 0.00686 0.59247 D84 -2.72586 0.00004 0.00000 0.00688 0.00685 -2.71901 D85 -2.95397 0.00001 0.00000 0.00359 0.00360 -2.95038 D86 0.01774 0.00001 0.00000 0.00359 0.00359 0.02133 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.064615 0.001800 NO RMS Displacement 0.018612 0.001200 NO Predicted change in Energy=-1.033470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100729 1.130242 -1.522131 2 8 0 -1.155610 -0.007580 -2.351584 3 6 0 -1.086870 -1.149127 -1.528676 4 6 0 -0.971395 -0.716496 -0.108228 5 6 0 -0.976305 0.691434 -0.104679 6 1 0 -1.322747 -1.365195 0.698001 7 1 0 -1.323346 1.333607 0.708566 8 8 0 -1.140466 -2.227909 -2.097012 9 8 0 -1.171130 2.211313 -2.084382 10 6 0 1.658465 -0.710179 -0.737439 11 6 0 1.044936 -1.358814 0.330036 12 6 0 1.074872 -0.747419 1.690348 13 6 0 1.093480 0.775592 1.674060 14 6 0 1.042491 1.355772 0.302360 15 6 0 1.654639 0.687335 -0.753245 16 1 0 1.991972 -1.274661 -1.621534 17 1 0 0.874102 -2.447563 0.293628 18 1 0 0.202715 -1.113021 2.295076 19 1 0 0.249356 1.176332 2.295623 20 1 0 0.861302 2.441081 0.236016 21 1 0 1.981060 1.232771 -1.651765 22 1 0 2.001092 -1.121355 2.210122 23 1 0 2.044854 1.137001 2.156451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409129 0.000000 3 C 2.279421 1.408911 0.000000 4 C 2.329440 2.359903 1.489354 0.000000 5 C 1.489027 2.359947 2.329733 1.407943 0.000000 6 H 3.347460 3.342308 2.249536 1.092824 2.234736 7 H 2.250983 3.345360 3.350394 2.234713 1.092790 8 O 3.407234 2.234926 1.220512 2.503641 3.538206 9 O 1.220573 2.234978 3.407120 3.537958 2.503440 10 C 3.408232 3.319356 2.890604 2.704091 3.050724 11 C 3.772241 3.722811 2.836084 2.161073 2.911686 12 C 4.310322 4.675428 3.898283 2.724526 3.082167 13 C 3.893066 4.677346 4.326197 3.109113 2.730385 14 C 2.823654 3.705913 3.763162 2.918666 2.163923 15 C 2.894720 3.306825 3.389654 3.046776 2.709709 16 H 3.918959 3.470697 3.082798 3.373898 3.870019 17 H 4.471871 4.131633 2.975254 2.562019 3.665509 18 H 4.615438 4.965732 4.035519 2.704004 3.225674 19 H 4.049704 4.997210 4.671030 3.294166 2.738398 20 H 2.942608 4.093843 4.449618 3.667093 2.560105 21 H 3.086218 3.444839 3.885972 3.859940 3.381202 22 H 5.349831 5.658128 4.849215 3.791350 4.184424 23 H 4.840114 5.645832 5.349228 4.202616 3.799822 6 7 8 9 10 6 H 0.000000 7 H 2.698823 0.000000 8 O 2.930802 4.537522 0.000000 9 O 4.533879 2.931569 4.439346 0.000000 10 C 3.373004 3.893480 3.462074 4.284388 0.000000 11 C 2.396114 3.605715 3.379625 4.846254 1.391635 12 C 2.667392 3.323555 4.630731 5.295962 2.497222 13 C 3.372509 2.661693 5.313428 4.616886 2.888261 14 C 3.626920 2.400558 4.833741 3.365800 2.393483 15 C 3.896643 3.379786 4.256403 3.475544 1.397609 16 H 4.046703 4.819104 3.308614 4.729847 1.100678 17 H 2.482173 4.392972 3.133990 5.616318 2.167216 18 H 2.222898 3.291181 4.726261 5.667301 3.387866 19 H 3.388696 2.239839 5.728499 4.719472 3.839788 20 H 4.412623 2.494492 5.590131 3.093190 3.393158 21 H 4.815182 4.062072 4.681717 3.328814 2.171432 22 H 3.659764 4.396976 5.444745 6.293841 2.995759 23 H 4.441712 3.671485 6.289740 5.429675 3.454847 11 12 13 14 15 11 C 0.000000 12 C 1.491694 0.000000 13 C 2.522786 1.523213 0.000000 14 C 2.714728 2.520114 1.490224 0.000000 15 C 2.394152 2.892369 2.492889 1.391343 0.000000 16 H 2.170849 3.476726 3.983938 3.394416 2.171900 17 H 1.102671 2.209440 3.513182 3.807070 3.395993 18 H 2.152007 1.122505 2.178528 3.281932 3.826438 19 H 3.305064 2.179140 1.122265 2.152757 3.392571 20 H 3.805491 3.511015 2.212629 1.102328 2.164173 21 H 3.394139 3.988991 3.472452 2.171323 1.100631 22 H 2.122580 1.126000 2.170146 3.270264 3.488973 23 H 3.250342 2.170060 1.126247 2.119020 2.969983 16 17 18 19 20 16 H 0.000000 17 H 2.508621 0.000000 18 H 4.308991 2.497510 0.000000 19 H 4.938441 4.186992 2.289828 0.000000 20 H 4.305304 4.889000 4.159940 2.493201 0.000000 21 H 2.507638 4.307524 4.923699 4.310900 2.505512 22 H 3.834732 2.588799 1.800401 2.890546 4.229322 23 H 4.482419 4.205933 2.911236 1.801314 2.605665 21 22 23 21 H 0.000000 22 H 4.522884 0.000000 23 H 3.809954 2.259418 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 1.463353 1.142949 -0.244264 2 8 0 2.154135 0.005716 0.219597 3 6 0 1.470246 -1.136460 -0.241664 4 6 0 0.280846 -0.704953 -1.027352 5 6 0 0.274719 0.702976 -1.025785 6 1 0 -0.132289 -1.351327 -1.805674 7 1 0 -0.152443 1.347410 -1.798072 8 8 0 1.954814 -2.214718 0.061986 9 8 0 1.943753 2.224607 0.054111 10 6 0 -0.851735 -0.717058 1.428094 11 6 0 -1.307934 -1.361573 0.282176 12 6 0 -2.397981 -0.750690 -0.532546 13 6 0 -2.403593 0.772156 -0.499606 14 6 0 -1.296974 1.352969 0.312070 15 6 0 -0.843280 0.680452 1.442432 16 1 0 -0.360888 -1.283693 2.234001 17 1 0 -1.168716 -2.449081 0.164590 18 1 0 -2.331900 -1.110257 -1.593849 19 1 0 -2.371553 1.178710 -1.545152 20 1 0 -1.137677 2.439543 0.216636 21 1 0 -0.341743 1.223760 2.257702 22 1 0 -3.377644 -1.131260 -0.128439 23 1 0 -3.372778 1.126743 -0.048629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577399 0.8584205 0.6511119 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 468.6520291570 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) = -0.514839013043E-01 A.U. after 19 cycles Convg = 0.3921D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017877 -0.000062338 -0.000086652 2 8 -0.000037192 0.000028287 -0.000072089 3 6 0.000029369 0.000138731 -0.000106933 4 6 -0.000330794 -0.000046816 0.000082805 5 6 -0.000318368 0.000050137 -0.000241083 6 1 -0.000029243 -0.000051165 0.000153683 7 1 -0.000031268 -0.000005310 0.000035638 8 8 -0.000045463 -0.000011672 -0.000015284 9 8 0.000049247 -0.000017639 0.000008180 10 6 0.000480439 -0.000025570 -0.000912461 11 6 0.000043184 -0.000371426 0.002045126 12 6 -0.000094856 -0.000025475 -0.000254984 13 6 -0.000045905 -0.000298562 0.000160869 14 6 -0.000161293 0.000953815 0.001031647 15 6 0.000535199 -0.000584273 -0.001371558 16 1 -0.000006425 0.000027391 -0.000075389 17 1 0.000030562 0.000221176 -0.000406078 18 1 0.000026007 0.000003371 0.000035404 19 1 -0.000050257 -0.000070598 -0.000060554 20 1 -0.000003047 0.000073422 0.000149783 21 1 0.000004540 0.000028648 -0.000066619 22 1 0.000040966 0.000030191 -0.000133716 23 1 -0.000067526 0.000015676 0.000100267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045126 RMS 0.000394817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001527202 RMS 0.000175975 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 --- -0.06409 0.00082 0.00195 0.00814 0.01028 Eigenvalues --- 0.01078 0.01224 0.01375 0.01770 0.02085 Eigenvalues --- 0.02331 0.02501 0.02675 0.03017 0.03257 Eigenvalues --- 0.03477 0.03675 0.03837 0.03946 0.04027 Eigenvalues --- 0.04221 0.04249 0.04302 0.04536 0.04861 Eigenvalues --- 0.05980 0.07626 0.07990 0.08777 0.09792 Eigenvalues --- 0.09959 0.10090 0.11300 0.12108 0.14069 Eigenvalues --- 0.16258 0.16737 0.17107 0.22139 0.24276 Eigenvalues --- 0.29560 0.30516 0.31491 0.32723 0.33122 Eigenvalues --- 0.33364 0.35397 0.36712 0.36971 0.37531 Eigenvalues --- 0.40306 0.40609 0.41180 0.41686 0.43629 Eigenvalues --- 0.45007 0.48492 0.51905 0.60767 0.64425 Eigenvalues --- 0.83692 1.18850 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 1 0.54940 0.53700 -0.14293 0.14131 -0.13895 D84 D18 D57 D15 R7 1 -0.13641 0.13217 -0.12989 0.12938 -0.12867 RFO step: Lambda0=6.554608776D-07 Lambda=-4.28148679D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01264494 RMS(Int)= 0.00006741 Iteration 2 RMS(Cart)= 0.00009339 RMS(Int)= 0.00001662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66287 0.00000 0.00000 -0.00044 -0.00044 2.66243 R2 2.81385 0.00006 0.00000 0.00055 0.00055 2.81440 R3 2.30655 -0.00002 0.00000 0.00001 0.00001 2.30655 R4 2.66246 0.00005 0.00000 0.00014 0.00015 2.66261 R5 2.81447 0.00014 0.00000 -0.00037 -0.00037 2.81410 R6 2.30643 0.00002 0.00000 0.00012 0.00012 2.30655 R7 2.66063 0.00008 0.00000 0.00136 0.00133 2.66196 R8 2.06514 0.00015 0.00000 0.00017 0.00017 2.06531 R9 4.08384 0.00046 0.00000 0.00395 0.00395 4.08779 R10 2.06507 0.00003 0.00000 0.00031 0.00031 2.06539 R11 4.08922 0.00034 0.00000 -0.00554 -0.00555 4.08367 R12 2.62981 0.00108 0.00000 0.00326 0.00327 2.63307 R13 2.64110 0.00005 0.00000 -0.00100 -0.00099 2.64011 R14 2.07998 0.00004 0.00000 -0.00008 -0.00008 2.07990 R15 2.81889 -0.00032 0.00000 -0.00269 -0.00269 2.81620 R16 2.08375 -0.00021 0.00000 -0.00070 -0.00070 2.08304 R17 2.87845 -0.00004 0.00000 -0.00050 -0.00050 2.87796 R18 2.12123 0.00000 0.00000 -0.00002 -0.00002 2.12121 R19 2.12783 -0.00004 0.00000 0.00022 0.00022 2.12805 R20 2.81612 0.00029 0.00000 0.00074 0.00074 2.81686 R21 2.12077 -0.00002 0.00000 0.00026 0.00026 2.12103 R22 2.12830 -0.00001 0.00000 -0.00017 -0.00017 2.12813 R23 2.62926 0.00153 0.00000 0.00442 0.00442 2.63367 R24 2.08310 0.00006 0.00000 0.00011 0.00011 2.08320 R25 2.07989 0.00007 0.00000 -0.00002 -0.00002 2.07987 A1 1.90248 0.00001 0.00000 0.00037 0.00036 1.90284 A2 2.02838 0.00000 0.00000 0.00001 0.00002 2.02840 A3 2.35228 -0.00001 0.00000 -0.00038 -0.00037 2.35191 A4 1.88445 -0.00002 0.00000 -0.00012 -0.00012 1.88432 A5 1.90231 0.00005 0.00000 0.00046 0.00045 1.90276 A6 2.02865 -0.00004 0.00000 -0.00036 -0.00035 2.02830 A7 2.35218 -0.00001 0.00000 -0.00011 -0.00010 2.35208 A8 1.86775 -0.00010 0.00000 -0.00022 -0.00021 1.86754 A9 2.10164 0.00009 0.00000 0.00119 0.00119 2.10283 A10 1.75119 0.00008 0.00000 -0.00538 -0.00535 1.74584 A11 2.20261 -0.00002 0.00000 0.00007 0.00007 2.20268 A12 1.87545 0.00003 0.00000 0.00158 0.00152 1.87696 A13 1.54472 -0.00004 0.00000 0.00129 0.00132 1.54604 A14 1.86772 0.00005 0.00000 -0.00045 -0.00045 1.86727 A15 2.10448 0.00004 0.00000 -0.00112 -0.00113 2.10335 A16 1.73812 0.00000 0.00000 0.00723 0.00726 1.74538 A17 2.20263 -0.00009 0.00000 -0.00112 -0.00112 2.20151 A18 1.87992 0.00001 0.00000 -0.00159 -0.00166 1.87826 A19 1.54667 -0.00001 0.00000 0.00031 0.00033 1.54701 A20 2.06409 -0.00010 0.00000 -0.00055 -0.00056 2.06353 A21 2.10677 0.00011 0.00000 0.00014 0.00015 2.10691 A22 2.09967 -0.00001 0.00000 0.00029 0.00030 2.09996 A23 1.68831 0.00002 0.00000 0.00037 0.00037 1.68869 A24 1.65273 -0.00007 0.00000 0.00123 0.00121 1.65393 A25 1.71350 0.00000 0.00000 -0.00140 -0.00139 1.71212 A26 2.09396 0.00021 0.00000 -0.00038 -0.00040 2.09356 A27 2.09808 -0.00033 0.00000 -0.00532 -0.00532 2.09276 A28 2.02407 0.00015 0.00000 0.00569 0.00570 2.02977 A29 1.98265 0.00015 0.00000 -0.00068 -0.00074 1.98190 A30 1.92005 -0.00003 0.00000 0.00123 0.00125 1.92129 A31 1.87690 -0.00009 0.00000 -0.00104 -0.00102 1.87589 A32 1.91868 -0.00007 0.00000 -0.00008 -0.00007 1.91862 A33 1.90386 -0.00001 0.00000 0.00027 0.00029 1.90415 A34 1.85696 0.00005 0.00000 0.00034 0.00033 1.85729 A35 1.98089 0.00007 0.00000 0.00141 0.00134 1.98224 A36 1.91976 -0.00005 0.00000 -0.00077 -0.00075 1.91901 A37 1.90349 -0.00003 0.00000 0.00016 0.00018 1.90368 A38 1.92308 -0.00002 0.00000 -0.00180 -0.00178 1.92130 A39 1.87363 0.00002 0.00000 0.00147 0.00149 1.87511 A40 1.85831 0.00001 0.00000 -0.00052 -0.00053 1.85778 A41 1.65644 -0.00012 0.00000 0.00097 0.00096 1.65740 A42 1.69134 0.00003 0.00000 -0.00309 -0.00310 1.68825 A43 1.70883 0.00001 0.00000 0.00251 0.00253 1.71136 A44 2.09008 -0.00001 0.00000 0.00198 0.00196 2.09204 A45 2.03123 0.00002 0.00000 -0.00279 -0.00278 2.02845 A46 2.09401 0.00001 0.00000 0.00069 0.00070 2.09471 A47 2.06351 -0.00025 0.00000 -0.00062 -0.00064 2.06287 A48 2.09897 0.00013 0.00000 0.00154 0.00155 2.10051 A49 2.10805 0.00012 0.00000 -0.00094 -0.00093 2.10712 D1 0.01107 0.00000 0.00000 -0.00250 -0.00251 0.00856 D2 -3.12198 0.00001 0.00000 -0.00344 -0.00346 -3.12543 D3 -0.00954 0.00002 0.00000 0.00484 0.00485 -0.00469 D4 -2.69601 0.00005 0.00000 0.01035 0.01034 -2.68567 D5 1.94493 0.00005 0.00000 0.00585 0.00580 1.95073 D6 3.12126 0.00001 0.00000 0.00604 0.00605 3.12731 D7 0.43479 0.00004 0.00000 0.01154 0.01155 0.44633 D8 -1.20746 0.00004 0.00000 0.00704 0.00700 -1.20045 D9 -0.00846 -0.00001 0.00000 -0.00067 -0.00065 -0.00911 D10 3.12531 -0.00003 0.00000 -0.00162 -0.00160 3.12371 D11 0.00247 0.00003 0.00000 0.00371 0.00371 0.00618 D12 2.68361 -0.00003 0.00000 0.00567 0.00568 2.68928 D13 -1.95237 -0.00001 0.00000 0.00423 0.00427 -1.94810 D14 -3.12924 0.00005 0.00000 0.00492 0.00491 -3.12433 D15 -0.44810 -0.00001 0.00000 0.00688 0.00687 -0.44123 D16 1.19910 0.00001 0.00000 0.00544 0.00547 1.20457 D17 0.00418 -0.00003 0.00000 -0.00506 -0.00506 -0.00088 D18 2.65763 -0.00001 0.00000 -0.01095 -0.01094 2.64669 D19 -1.85098 -0.00005 0.00000 -0.01237 -0.01238 -1.86336 D20 -2.64258 0.00000 0.00000 -0.00754 -0.00755 -2.65013 D21 0.01087 0.00001 0.00000 -0.01343 -0.01343 -0.00257 D22 1.78544 -0.00003 0.00000 -0.01485 -0.01487 1.77057 D23 1.87225 0.00004 0.00000 -0.01057 -0.01056 1.86169 D24 -1.75749 0.00005 0.00000 -0.01646 -0.01644 -1.77393 D25 0.01709 0.00001 0.00000 -0.01787 -0.01787 -0.00079 D26 0.93133 -0.00027 0.00000 0.01242 0.01242 0.94374 D27 3.04252 -0.00007 0.00000 0.01232 0.01230 3.05482 D28 -1.19671 0.00007 0.00000 0.01816 0.01815 -1.17856 D29 -1.01756 -0.00021 0.00000 0.01436 0.01436 -1.00320 D30 1.09364 -0.00001 0.00000 0.01426 0.01425 1.10788 D31 3.13759 0.00013 0.00000 0.02010 0.02010 -3.12550 D32 3.03734 -0.00018 0.00000 0.01347 0.01347 3.05081 D33 -1.13465 0.00002 0.00000 0.01337 0.01336 -1.12130 D34 0.90930 0.00016 0.00000 0.01921 0.01921 0.92851 D35 -3.06533 0.00009 0.00000 0.01342 0.01344 -3.05188 D36 -0.95687 0.00007 0.00000 0.01510 0.01510 -0.94177 D37 1.16661 0.00009 0.00000 0.01566 0.01566 1.18227 D38 -1.12043 0.00015 0.00000 0.01540 0.01541 -1.10502 D39 0.98802 0.00013 0.00000 0.01707 0.01707 1.00509 D40 3.11151 0.00015 0.00000 0.01763 0.01763 3.12914 D41 1.10957 0.00005 0.00000 0.01397 0.01399 1.12355 D42 -3.06517 0.00003 0.00000 0.01565 0.01564 -3.04952 D43 -0.94168 0.00005 0.00000 0.01621 0.01620 -0.92548 D44 1.14967 0.00002 0.00000 -0.00117 -0.00120 1.14847 D45 -0.58509 0.00005 0.00000 -0.00276 -0.00275 -0.58784 D46 2.95713 -0.00006 0.00000 -0.00399 -0.00399 2.95314 D47 -1.82216 0.00002 0.00000 -0.00042 -0.00044 -1.82260 D48 2.72627 0.00005 0.00000 -0.00201 -0.00200 2.72427 D49 -0.01469 -0.00006 0.00000 -0.00324 -0.00324 -0.01793 D50 0.00476 -0.00002 0.00000 -0.00324 -0.00324 0.00152 D51 -2.96786 -0.00005 0.00000 -0.00302 -0.00301 -2.97087 D52 2.97730 -0.00001 0.00000 -0.00400 -0.00400 2.97329 D53 0.00468 -0.00004 0.00000 -0.00378 -0.00378 0.00090 D54 -1.21199 0.00002 0.00000 0.01406 0.01407 -1.19792 D55 0.94718 0.00002 0.00000 0.01439 0.01440 0.96158 D56 2.96263 0.00001 0.00000 0.01486 0.01488 2.97751 D57 0.54302 0.00004 0.00000 0.01516 0.01516 0.55818 D58 2.70218 0.00003 0.00000 0.01550 0.01549 2.71767 D59 -1.56555 0.00003 0.00000 0.01597 0.01596 -1.54958 D60 -2.98285 0.00004 0.00000 0.01396 0.01397 -2.96888 D61 -0.82368 0.00003 0.00000 0.01430 0.01429 -0.80939 D62 1.19178 0.00002 0.00000 0.01477 0.01477 1.20655 D63 0.02607 0.00000 0.00000 -0.02003 -0.02003 0.00604 D64 2.18951 -0.00001 0.00000 -0.02195 -0.02196 2.16755 D65 -2.06173 -0.00005 0.00000 -0.02291 -0.02291 -2.08464 D66 -2.13384 -0.00001 0.00000 -0.02108 -0.02107 -2.15491 D67 0.02960 -0.00003 0.00000 -0.02300 -0.02300 0.00660 D68 2.06155 -0.00006 0.00000 -0.02396 -0.02395 2.03760 D69 2.11941 -0.00002 0.00000 -0.02160 -0.02160 2.09782 D70 -2.00033 -0.00004 0.00000 -0.02352 -0.02353 -2.02386 D71 0.03162 -0.00007 0.00000 -0.02448 -0.02448 0.00714 D72 1.17716 0.00001 0.00000 0.01325 0.01323 1.19039 D73 -0.58286 0.00005 0.00000 0.01589 0.01589 -0.56697 D74 2.94599 -0.00003 0.00000 0.01608 0.01607 2.96206 D75 -0.98447 0.00004 0.00000 0.01461 0.01460 -0.96987 D76 -2.74449 0.00008 0.00000 0.01725 0.01726 -2.72723 D77 0.78436 0.00000 0.00000 0.01744 0.01744 0.80180 D78 -3.00128 0.00003 0.00000 0.01534 0.01533 -2.98596 D79 1.52188 0.00007 0.00000 0.01798 0.01799 1.53986 D80 -1.23245 -0.00001 0.00000 0.01817 0.01816 -1.21429 D81 -1.14762 -0.00003 0.00000 -0.00380 -0.00377 -1.15139 D82 1.82408 0.00000 0.00000 -0.00377 -0.00375 1.82034 D83 0.59247 -0.00015 0.00000 -0.00407 -0.00408 0.58840 D84 -2.71901 -0.00012 0.00000 -0.00404 -0.00405 -2.72306 D85 -2.95038 -0.00006 0.00000 -0.00503 -0.00502 -2.95539 D86 0.02133 -0.00003 0.00000 -0.00500 -0.00500 0.01633 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.041886 0.001800 NO RMS Displacement 0.012646 0.001200 NO Predicted change in Energy=-2.141836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092633 1.125779 -1.533689 2 8 0 -1.155902 -0.019364 -2.352005 3 6 0 -1.094021 -1.153364 -1.518056 4 6 0 -0.973407 -0.708440 -0.102044 5 6 0 -0.973307 0.700177 -0.111475 6 1 0 -1.323009 -1.348530 0.711912 7 1 0 -1.325209 1.350147 0.693670 8 8 0 -1.157145 -2.237069 -2.076088 9 8 0 -1.152547 2.201906 -2.106547 10 6 0 1.657270 -0.705007 -0.741791 11 6 0 1.045082 -1.357725 0.326218 12 6 0 1.083125 -0.753551 1.687991 13 6 0 1.086070 0.769364 1.678276 14 6 0 1.042081 1.356869 0.309028 15 6 0 1.655078 0.692043 -0.751438 16 1 0 1.986813 -1.266251 -1.629378 17 1 0 0.871628 -2.445272 0.279142 18 1 0 0.221783 -1.130583 2.301123 19 1 0 0.230448 1.157925 2.292051 20 1 0 0.865794 2.443500 0.250676 21 1 0 1.981961 1.242519 -1.646694 22 1 0 2.019324 -1.120616 2.194871 23 1 0 2.027460 1.138704 2.173857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408899 0.000000 3 C 2.279197 1.408991 0.000000 4 C 2.329846 2.360182 1.489159 0.000000 5 C 1.489319 2.360309 2.329948 1.408649 0.000000 6 H 3.349329 3.343980 2.250174 1.092914 2.235499 7 H 2.250681 3.343705 3.348544 2.234885 1.092957 8 O 3.406919 2.234803 1.220574 2.503460 3.538490 9 O 1.220576 2.234793 3.406990 3.538395 2.503524 10 C 3.397182 3.313130 2.893651 2.707351 3.048241 11 C 3.767874 3.715968 2.831762 2.163164 2.915550 12 C 4.317989 4.676948 3.895966 2.726827 3.095209 13 C 3.897499 4.678856 4.320442 3.097562 2.729291 14 C 2.829490 3.715675 3.768612 2.914905 2.160985 15 C 2.889629 3.312027 3.398643 3.048278 2.705185 16 H 3.900506 3.457394 3.084910 3.377396 3.864347 17 H 4.460614 4.113252 2.960190 2.562428 3.667453 18 H 4.639466 4.978396 4.039553 2.716965 3.255849 19 H 4.048193 4.987508 4.648999 3.265620 2.726810 20 H 2.959017 4.114232 4.461695 3.666306 2.559809 21 H 3.078884 3.454851 3.901086 3.863469 3.374114 22 H 5.350955 5.654104 4.845598 3.795016 4.194086 23 H 4.845725 5.653171 5.350462 4.194862 3.797322 6 7 8 9 10 6 H 0.000000 7 H 2.698740 0.000000 8 O 2.930863 4.535187 0.000000 9 O 4.536338 2.931983 4.439081 0.000000 10 C 3.377786 3.896073 3.471094 4.267057 0.000000 11 C 2.399313 3.617440 3.375519 4.839307 1.393363 12 C 2.663871 3.348775 4.624708 5.303912 2.497167 13 C 3.350074 2.668524 5.307156 4.624767 2.890807 14 C 3.615957 2.398344 4.841669 3.371273 2.394579 15 C 3.895424 3.376913 4.271181 3.463924 1.397084 16 H 4.055038 4.817839 3.320619 4.702274 1.100638 17 H 2.491297 4.404898 3.115506 5.602237 2.165193 18 H 2.226988 3.336332 4.720777 5.694017 3.391322 19 H 3.345501 2.238713 5.703686 4.727604 3.835431 20 H 4.402623 2.488404 5.604805 3.112647 3.394778 21 H 4.816574 4.052933 4.705943 3.310141 2.171895 22 H 3.663646 4.420879 5.438521 6.293021 2.987942 23 H 4.421454 3.670974 6.292820 5.437344 3.469483 11 12 13 14 15 11 C 0.000000 12 C 1.490268 0.000000 13 C 2.520763 1.522949 0.000000 14 C 2.714649 2.521328 1.490616 0.000000 15 C 2.394782 2.892695 2.496649 1.393681 0.000000 16 H 2.172460 3.476270 3.986934 3.395687 2.171576 17 H 1.102298 2.211675 3.512470 3.806076 3.393911 18 H 2.151666 1.122494 2.178240 3.290706 3.833331 19 H 3.294939 2.178460 1.122403 2.151908 3.392556 20 H 3.806200 3.512014 2.211175 1.102384 2.166749 21 H 3.395791 3.989026 3.475906 2.172856 1.100619 22 H 2.120667 1.126114 2.170220 3.263332 3.478382 23 H 3.257451 2.169899 1.126156 2.120414 2.982536 16 17 18 19 20 16 H 0.000000 17 H 2.505230 0.000000 18 H 4.310751 2.497821 0.000000 19 H 4.933462 4.176834 2.288542 0.000000 20 H 4.307382 4.888858 4.170510 2.494710 0.000000 21 H 2.508834 4.305983 4.931035 4.311458 2.507628 22 H 3.827159 2.596524 1.800706 2.898494 4.220598 23 H 4.500006 4.215539 2.902814 1.800998 2.598189 21 22 23 21 H 0.000000 22 H 4.510369 0.000000 23 H 3.822232 2.259431 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 1.465550 1.140114 -0.243808 2 8 0 2.154871 0.001535 0.218219 3 6 0 1.468086 -1.139081 -0.242845 4 6 0 0.277820 -0.705462 -1.025684 5 6 0 0.276540 0.703186 -1.027018 6 1 0 -0.141896 -1.352127 -1.800360 7 1 0 -0.142734 1.346609 -1.804688 8 8 0 1.952360 -2.218305 0.058077 9 8 0 1.946258 2.220772 0.057696 10 6 0 -0.845662 -0.696247 1.437536 11 6 0 -1.302653 -1.357638 0.299476 12 6 0 -2.400217 -0.764361 -0.515554 13 6 0 -2.403733 0.758583 -0.515064 14 6 0 -1.303920 1.357005 0.293786 15 6 0 -0.845285 0.700834 1.434593 16 1 0 -0.348311 -1.250294 2.248140 17 1 0 -1.151757 -2.444818 0.197831 18 1 0 -2.347338 -1.146501 -1.569673 19 1 0 -2.359587 1.142008 -1.569021 20 1 0 -1.155733 2.444024 0.185707 21 1 0 -0.347075 1.258533 2.242132 22 1 0 -3.375135 -1.135230 -0.091144 23 1 0 -3.377492 1.124187 -0.083375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578417 0.8581737 0.6509815 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 468.6257874363 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) = -0.515029445650E-01 A.U. after 14 cycles Convg = 0.3285D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034803 0.000019874 0.000012398 2 8 0.000028728 0.000004299 0.000005054 3 6 -0.000073623 0.000015113 0.000015381 4 6 0.000221782 -0.000100126 -0.000039741 5 6 0.000143602 -0.000006700 0.000078245 6 1 -0.000079883 0.000071240 0.000002652 7 1 -0.000007945 -0.000017027 0.000007662 8 8 0.000040925 -0.000003477 -0.000000286 9 8 -0.000024323 0.000008234 0.000000275 10 6 -0.000161933 -0.000014912 0.000097456 11 6 0.000027321 0.000146683 -0.000403401 12 6 -0.000008435 0.000032042 0.000143720 13 6 0.000012061 0.000041316 -0.000024130 14 6 0.000140339 -0.000306359 -0.000272271 15 6 -0.000214455 0.000207173 0.000386714 16 1 0.000025484 -0.000015443 0.000020222 17 1 -0.000070370 -0.000040938 0.000071697 18 1 0.000017082 -0.000019519 0.000006974 19 1 -0.000028393 -0.000019726 -0.000024420 20 1 0.000013215 -0.000041734 -0.000103981 21 1 0.000027896 -0.000001293 0.000031266 22 1 0.000022772 0.000038865 -0.000018603 23 1 -0.000017044 0.000002415 0.000007117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403401 RMS 0.000108639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456326 RMS 0.000048290 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 37 Eigenvalues --- -0.06382 0.00098 0.00406 0.00806 0.01035 Eigenvalues --- 0.01100 0.01213 0.01368 0.01777 0.02100 Eigenvalues --- 0.02323 0.02509 0.02679 0.03014 0.03256 Eigenvalues --- 0.03493 0.03688 0.03865 0.03953 0.04035 Eigenvalues --- 0.04222 0.04263 0.04320 0.04545 0.04909 Eigenvalues --- 0.05978 0.07625 0.07974 0.08777 0.09793 Eigenvalues --- 0.09961 0.10089 0.11299 0.12107 0.14068 Eigenvalues --- 0.16262 0.16742 0.17102 0.22177 0.24282 Eigenvalues --- 0.29561 0.30538 0.31495 0.32794 0.33135 Eigenvalues --- 0.33396 0.35414 0.36715 0.36973 0.37546 Eigenvalues --- 0.40306 0.40609 0.41181 0.41692 0.43747 Eigenvalues --- 0.45010 0.48557 0.52028 0.60760 0.64439 Eigenvalues --- 0.83691 1.18850 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 D48 D84 1 0.54729 0.54505 -0.13990 0.13952 -0.13688 D18 D20 D45 D57 D73 1 0.13565 -0.13476 0.12877 -0.12850 0.12829 RFO step: Lambda0=1.403622644D-07 Lambda=-4.39393071D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267645 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66243 -0.00001 0.00000 0.00012 0.00012 2.66255 R2 2.81440 0.00000 0.00000 -0.00009 -0.00009 2.81432 R3 2.30655 0.00001 0.00000 -0.00002 -0.00002 2.30653 R4 2.66261 -0.00001 0.00000 -0.00001 0.00000 2.66260 R5 2.81410 -0.00002 0.00000 0.00005 0.00005 2.81415 R6 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R7 2.66196 -0.00004 0.00000 -0.00052 -0.00052 2.66144 R8 2.06531 -0.00001 0.00000 0.00001 0.00001 2.06531 R9 4.08779 -0.00014 0.00000 -0.00096 -0.00096 4.08683 R10 2.06539 0.00000 0.00000 -0.00002 -0.00002 2.06537 R11 4.08367 -0.00011 0.00000 0.00276 0.00276 4.08643 R12 2.63307 -0.00021 0.00000 -0.00106 -0.00106 2.63201 R13 2.64011 0.00000 0.00000 0.00042 0.00042 2.64052 R14 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R15 2.81620 0.00010 0.00000 0.00064 0.00064 2.81684 R16 2.08304 0.00005 0.00000 0.00017 0.00017 2.08321 R17 2.87796 -0.00006 0.00000 0.00009 0.00009 2.87805 R18 2.12121 0.00000 0.00000 -0.00015 -0.00015 2.12105 R19 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R20 2.81686 -0.00005 0.00000 -0.00015 -0.00016 2.81670 R21 2.12103 0.00000 0.00000 0.00005 0.00005 2.12109 R22 2.12813 -0.00001 0.00000 -0.00009 -0.00009 2.12804 R23 2.63367 -0.00046 0.00000 -0.00178 -0.00178 2.63190 R24 2.08320 -0.00004 0.00000 -0.00004 -0.00004 2.08317 R25 2.07987 -0.00002 0.00000 0.00003 0.00003 2.07990 A1 1.90284 0.00000 0.00000 -0.00017 -0.00017 1.90267 A2 2.02840 0.00000 0.00000 0.00003 0.00003 2.02843 A3 2.35191 0.00000 0.00000 0.00014 0.00014 2.35205 A4 1.88432 -0.00001 0.00000 0.00001 0.00001 1.88433 A5 1.90276 0.00000 0.00000 -0.00008 -0.00008 1.90268 A6 2.02830 0.00000 0.00000 0.00010 0.00010 2.02840 A7 2.35208 0.00000 0.00000 -0.00002 -0.00002 2.35206 A8 1.86754 0.00001 0.00000 0.00002 0.00002 1.86756 A9 2.10283 0.00001 0.00000 0.00103 0.00103 2.10385 A10 1.74584 0.00000 0.00000 -0.00086 -0.00086 1.74498 A11 2.20268 -0.00003 0.00000 -0.00142 -0.00142 2.20126 A12 1.87696 -0.00002 0.00000 0.00061 0.00061 1.87757 A13 1.54604 0.00004 0.00000 0.00095 0.00095 1.54699 A14 1.86727 0.00000 0.00000 0.00021 0.00021 1.86748 A15 2.10335 -0.00002 0.00000 -0.00030 -0.00030 2.10305 A16 1.74538 0.00000 0.00000 0.00107 0.00107 1.74645 A17 2.20151 0.00001 0.00000 0.00025 0.00024 2.20176 A18 1.87826 0.00000 0.00000 -0.00076 -0.00076 1.87750 A19 1.54701 0.00001 0.00000 -0.00054 -0.00054 1.54647 A20 2.06353 -0.00001 0.00000 -0.00029 -0.00029 2.06324 A21 2.10691 -0.00001 0.00000 0.00033 0.00033 2.10724 A22 2.09996 0.00002 0.00000 0.00015 0.00015 2.10011 A23 1.68869 -0.00001 0.00000 0.00017 0.00017 1.68885 A24 1.65393 0.00002 0.00000 0.00110 0.00109 1.65503 A25 1.71212 -0.00002 0.00000 -0.00148 -0.00148 1.71063 A26 2.09356 -0.00003 0.00000 -0.00055 -0.00055 2.09301 A27 2.09276 0.00007 0.00000 0.00132 0.00132 2.09408 A28 2.02977 -0.00004 0.00000 -0.00070 -0.00070 2.02908 A29 1.98190 -0.00005 0.00000 -0.00003 -0.00004 1.98187 A30 1.92129 0.00000 0.00000 0.00006 0.00006 1.92136 A31 1.87589 0.00004 0.00000 -0.00046 -0.00045 1.87543 A32 1.91862 0.00004 0.00000 0.00037 0.00037 1.91899 A33 1.90415 -0.00001 0.00000 -0.00043 -0.00043 1.90372 A34 1.85729 0.00000 0.00000 0.00049 0.00049 1.85778 A35 1.98224 -0.00001 0.00000 -0.00027 -0.00028 1.98196 A36 1.91901 0.00000 0.00000 -0.00011 -0.00010 1.91890 A37 1.90368 0.00000 0.00000 0.00008 0.00009 1.90376 A38 1.92130 0.00001 0.00000 -0.00001 -0.00001 1.92130 A39 1.87511 0.00000 0.00000 0.00035 0.00035 1.87546 A40 1.85778 0.00001 0.00000 -0.00002 -0.00002 1.85776 A41 1.65740 0.00000 0.00000 -0.00222 -0.00222 1.65518 A42 1.68825 0.00001 0.00000 0.00009 0.00009 1.68834 A43 1.71136 -0.00001 0.00000 -0.00041 -0.00041 1.71095 A44 2.09204 0.00004 0.00000 0.00130 0.00130 2.09334 A45 2.02845 0.00001 0.00000 0.00070 0.00070 2.02915 A46 2.09471 -0.00004 0.00000 -0.00101 -0.00101 2.09370 A47 2.06287 0.00006 0.00000 0.00046 0.00045 2.06332 A48 2.10051 -0.00003 0.00000 -0.00054 -0.00054 2.09997 A49 2.10712 -0.00003 0.00000 0.00014 0.00014 2.10726 D1 0.00856 0.00002 0.00000 0.00058 0.00058 0.00914 D2 -3.12543 0.00001 0.00000 0.00100 0.00100 -3.12443 D3 -0.00469 -0.00002 0.00000 -0.00066 -0.00066 -0.00535 D4 -2.68567 -0.00001 0.00000 -0.00105 -0.00105 -2.68672 D5 1.95073 -0.00002 0.00000 -0.00099 -0.00099 1.94974 D6 3.12731 -0.00001 0.00000 -0.00119 -0.00119 3.12612 D7 0.44633 0.00000 0.00000 -0.00158 -0.00158 0.44475 D8 -1.20045 -0.00002 0.00000 -0.00152 -0.00152 -1.20197 D9 -0.00911 -0.00001 0.00000 -0.00029 -0.00029 -0.00941 D10 3.12371 0.00000 0.00000 0.00063 0.00063 3.12434 D11 0.00618 0.00000 0.00000 -0.00012 -0.00012 0.00606 D12 2.68928 -0.00003 0.00000 -0.00128 -0.00128 2.68800 D13 -1.94810 0.00002 0.00000 -0.00045 -0.00045 -1.94855 D14 -3.12433 -0.00002 0.00000 -0.00129 -0.00129 -3.12562 D15 -0.44123 -0.00004 0.00000 -0.00245 -0.00245 -0.44368 D16 1.20457 0.00000 0.00000 -0.00161 -0.00161 1.20296 D17 -0.00088 0.00001 0.00000 0.00046 0.00046 -0.00042 D18 2.64669 -0.00001 0.00000 0.00070 0.00070 2.64738 D19 -1.86336 0.00001 0.00000 -0.00052 -0.00052 -1.86388 D20 -2.65013 0.00003 0.00000 0.00084 0.00084 -2.64930 D21 -0.00257 0.00001 0.00000 0.00107 0.00107 -0.00149 D22 1.77057 0.00003 0.00000 -0.00014 -0.00014 1.77043 D23 1.86169 0.00001 0.00000 -0.00025 -0.00025 1.86145 D24 -1.77393 -0.00001 0.00000 -0.00001 -0.00001 -1.77394 D25 -0.00079 0.00001 0.00000 -0.00123 -0.00123 -0.00202 D26 0.94374 0.00004 0.00000 0.00079 0.00079 0.94454 D27 3.05482 0.00001 0.00000 0.00046 0.00046 3.05529 D28 -1.17856 -0.00003 0.00000 -0.00028 -0.00028 -1.17884 D29 -1.00320 0.00003 0.00000 0.00093 0.00093 -1.00227 D30 1.10788 0.00001 0.00000 0.00060 0.00060 1.10848 D31 -3.12550 -0.00003 0.00000 -0.00014 -0.00014 -3.12564 D32 3.05081 0.00005 0.00000 0.00196 0.00196 3.05277 D33 -1.12130 0.00003 0.00000 0.00163 0.00163 -1.11967 D34 0.92851 -0.00001 0.00000 0.00089 0.00089 0.92939 D35 -3.05188 -0.00005 0.00000 -0.00068 -0.00067 -3.05255 D36 -0.94177 -0.00001 0.00000 0.00025 0.00025 -0.94152 D37 1.18227 -0.00005 0.00000 -0.00087 -0.00087 1.18141 D38 -1.10502 -0.00005 0.00000 -0.00024 -0.00024 -1.10526 D39 1.00509 -0.00001 0.00000 0.00068 0.00068 1.00577 D40 3.12914 -0.00005 0.00000 -0.00043 -0.00043 3.12871 D41 1.12355 -0.00003 0.00000 -0.00035 -0.00035 1.12321 D42 -3.04952 0.00001 0.00000 0.00058 0.00058 -3.04895 D43 -0.92548 -0.00004 0.00000 -0.00054 -0.00054 -0.92601 D44 1.14847 0.00002 0.00000 0.00144 0.00144 1.14991 D45 -0.58784 0.00001 0.00000 0.00017 0.00017 -0.58767 D46 2.95314 0.00001 0.00000 0.00013 0.00013 2.95327 D47 -1.82260 0.00000 0.00000 0.00018 0.00018 -1.82242 D48 2.72427 -0.00002 0.00000 -0.00109 -0.00109 2.72319 D49 -0.01793 -0.00001 0.00000 -0.00113 -0.00113 -0.01906 D50 0.00152 -0.00001 0.00000 -0.00206 -0.00206 -0.00054 D51 -2.97087 -0.00001 0.00000 -0.00239 -0.00240 -2.97327 D52 2.97329 0.00001 0.00000 -0.00079 -0.00079 2.97250 D53 0.00090 0.00001 0.00000 -0.00112 -0.00112 -0.00022 D54 -1.19792 -0.00001 0.00000 0.00436 0.00436 -1.19356 D55 0.96158 0.00000 0.00000 0.00487 0.00487 0.96645 D56 2.97751 0.00002 0.00000 0.00523 0.00523 2.98275 D57 0.55818 -0.00001 0.00000 0.00510 0.00510 0.56328 D58 2.71767 0.00000 0.00000 0.00562 0.00562 2.72329 D59 -1.54958 0.00001 0.00000 0.00598 0.00598 -1.54360 D60 -2.96888 0.00001 0.00000 0.00559 0.00559 -2.96329 D61 -0.80939 0.00002 0.00000 0.00611 0.00611 -0.80328 D62 1.20655 0.00003 0.00000 0.00647 0.00647 1.21302 D63 0.00604 -0.00002 0.00000 -0.00775 -0.00775 -0.00171 D64 2.16755 -0.00002 0.00000 -0.00804 -0.00804 2.15951 D65 -2.08464 -0.00001 0.00000 -0.00808 -0.00808 -2.09272 D66 -2.15491 -0.00001 0.00000 -0.00810 -0.00810 -2.16301 D67 0.00660 -0.00001 0.00000 -0.00839 -0.00839 -0.00179 D68 2.03760 0.00000 0.00000 -0.00842 -0.00842 2.02917 D69 2.09782 -0.00002 0.00000 -0.00865 -0.00865 2.08916 D70 -2.02386 -0.00002 0.00000 -0.00894 -0.00894 -2.03280 D71 0.00714 -0.00001 0.00000 -0.00898 -0.00898 -0.00184 D72 1.19039 0.00002 0.00000 0.00517 0.00517 1.19557 D73 -0.56697 0.00000 0.00000 0.00614 0.00615 -0.56082 D74 2.96206 0.00001 0.00000 0.00369 0.00369 2.96575 D75 -0.96987 0.00002 0.00000 0.00552 0.00552 -0.96435 D76 -2.72723 0.00001 0.00000 0.00649 0.00649 -2.72074 D77 0.80180 0.00001 0.00000 0.00403 0.00403 0.80584 D78 -2.98596 0.00001 0.00000 0.00535 0.00535 -2.98061 D79 1.53986 0.00000 0.00000 0.00632 0.00632 1.54619 D80 -1.21429 0.00001 0.00000 0.00387 0.00387 -1.21042 D81 -1.15139 0.00001 0.00000 0.00149 0.00149 -1.14990 D82 1.82034 0.00001 0.00000 0.00175 0.00175 1.82209 D83 0.58840 0.00003 0.00000 -0.00078 -0.00078 0.58762 D84 -2.72306 0.00003 0.00000 -0.00051 -0.00051 -2.72357 D85 -2.95539 0.00003 0.00000 0.00218 0.00218 -2.95322 D86 0.01633 0.00003 0.00000 0.00244 0.00244 0.01877 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000048 0.000300 YES Maximum Displacement 0.011972 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-2.126895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093128 1.125943 -1.534270 2 8 0 -1.156262 -0.019766 -2.351911 3 6 0 -1.094372 -1.153245 -1.517258 4 6 0 -0.973487 -0.707327 -0.101557 5 6 0 -0.973078 0.701010 -0.111964 6 1 0 -1.323799 -1.345518 0.713589 7 1 0 -1.324110 1.351828 0.692864 8 8 0 -1.156688 -2.237357 -2.074575 9 8 0 -1.154156 2.201705 -2.107673 10 6 0 1.656330 -0.705570 -0.742341 11 6 0 1.044348 -1.357871 0.325310 12 6 0 1.085225 -0.754121 1.687560 13 6 0 1.083789 0.768851 1.678541 14 6 0 1.044130 1.356442 0.309287 15 6 0 1.656488 0.691712 -0.750370 16 1 0 1.985067 -1.266478 -1.630437 17 1 0 0.868339 -2.445121 0.278807 18 1 0 0.227408 -1.134255 2.303561 19 1 0 0.224112 1.154542 2.288498 20 1 0 0.868573 2.443107 0.249728 21 1 0 1.985577 1.242168 -1.644852 22 1 0 2.024750 -1.118287 2.190368 23 1 0 2.021678 1.140772 2.178706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408961 0.000000 3 C 2.279251 1.408989 0.000000 4 C 2.329776 2.360136 1.489183 0.000000 5 C 1.489273 2.360177 2.329769 1.408375 0.000000 6 H 3.348760 3.344096 2.250841 1.092918 2.234461 7 H 2.250445 3.343666 3.348553 2.234762 1.092948 8 O 3.407016 2.234866 1.220568 2.503469 3.538299 9 O 1.220565 2.234858 3.407029 3.538305 2.503543 10 C 3.397221 3.312358 2.892624 2.706759 3.047890 11 C 3.767780 3.714932 2.830380 2.162655 2.915511 12 C 4.319728 4.677699 3.896256 2.727898 3.097145 13 C 3.897260 4.678065 4.318793 3.095195 2.727859 14 C 2.831908 3.717210 3.769349 2.915255 2.162446 15 C 2.891962 3.314015 3.399885 3.048776 2.705970 16 H 3.899770 3.455830 3.083598 3.376857 3.863598 17 H 4.459494 4.111208 2.957537 2.560649 3.666286 18 H 4.645563 4.982976 4.043034 2.721949 3.262534 19 H 4.043450 4.981749 4.641988 3.257784 2.720509 20 H 2.960716 4.115121 4.461966 3.666308 2.560743 21 H 3.082882 3.458838 3.903892 3.865016 3.375832 22 H 5.350762 5.653130 4.845270 3.796213 4.194943 23 H 4.846486 5.654435 5.350928 4.193576 3.795935 6 7 8 9 10 6 H 0.000000 7 H 2.697425 0.000000 8 O 2.932092 4.535306 0.000000 9 O 4.535535 2.931584 4.439186 0.000000 10 C 3.377933 3.895603 3.469047 4.267928 0.000000 11 C 2.399798 3.617617 3.373055 4.839773 1.392801 12 C 2.664915 3.351020 4.623833 5.306178 2.496585 13 C 3.346367 2.666345 5.304989 4.625676 2.891779 14 C 3.615403 2.399107 4.841673 3.374704 2.394286 15 C 3.895587 3.376780 4.271642 3.467286 1.397305 16 H 4.055773 4.817043 3.318205 4.702209 1.100637 17 H 2.490709 4.403986 3.111640 5.601674 2.165573 18 H 2.231342 3.343973 4.722355 5.700555 3.391623 19 H 3.335666 2.232030 5.696314 4.724668 3.833698 20 H 4.401743 2.488999 5.604535 3.115613 3.393954 21 H 4.817711 4.053514 4.708035 3.315545 2.171777 22 H 3.666782 4.422538 5.437243 6.292928 2.984434 23 H 4.418192 3.666956 6.293184 5.439167 3.474906 11 12 13 14 15 11 C 0.000000 12 C 1.490608 0.000000 13 C 2.521058 1.522999 0.000000 14 C 2.714360 2.521072 1.490534 0.000000 15 C 2.394284 2.891415 2.496707 1.392739 0.000000 16 H 2.172153 3.475821 3.988007 3.395232 2.171864 17 H 1.102385 2.211585 3.512163 3.805747 3.394128 18 H 2.151946 1.122413 2.178498 3.293590 3.834439 19 H 3.292280 2.178447 1.122430 2.151852 3.391258 20 H 3.805790 3.512344 2.211551 1.102364 2.165269 21 H 3.395240 3.987578 3.475945 2.172105 1.100636 22 H 2.120621 1.126117 2.169945 3.259504 3.472702 23 H 3.260899 2.169973 1.126111 2.120576 2.985717 16 17 18 19 20 16 H 0.000000 17 H 2.506290 0.000000 18 H 4.310822 2.495755 0.000000 19 H 4.931566 4.172703 2.288849 0.000000 20 H 4.306112 4.888314 4.174547 2.496460 0.000000 21 H 2.508688 4.306365 4.932394 4.310647 2.505870 22 H 3.823884 2.598431 1.800974 2.901323 4.217387 23 H 4.506191 4.218819 2.900128 1.800968 2.597438 21 22 23 21 H 0.000000 22 H 4.503576 0.000000 23 H 3.825072 2.259091 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 -1.467081 -1.139477 -0.243205 2 8 0 -2.154949 0.000180 0.218521 3 6 0 -1.467005 1.139774 -0.243331 4 6 0 -0.277291 0.704286 -1.026018 5 6 0 -0.277479 -0.704089 -1.026289 6 1 0 0.143133 1.348678 -1.802209 7 1 0 0.141475 -1.348747 -1.803095 8 8 0 -1.949456 2.219764 0.057748 9 8 0 -1.949510 -2.219422 0.058056 10 6 0 0.845483 0.696410 1.436878 11 6 0 1.302436 1.356917 0.298977 12 6 0 2.401535 0.763247 -0.514319 13 6 0 2.401927 -0.759749 -0.517468 14 6 0 1.304624 -1.357440 0.295171 15 6 0 0.846947 -0.700894 1.434997 16 1 0 0.347800 1.250556 2.247208 17 1 0 1.151073 2.443884 0.194842 18 1 0 2.353035 1.148380 -1.567471 19 1 0 2.351735 -1.140464 -1.572166 20 1 0 1.155224 -2.444424 0.188619 21 1 0 0.350571 -1.258129 2.244007 22 1 0 3.375672 1.130634 -0.085107 23 1 0 3.377020 -1.128447 -0.091580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578253 0.8580802 0.6509436 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 468.6235011141 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) = -0.515045447136E-01 A.U. after 18 cycles Convg = 0.6299D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019687 -0.000006332 -0.000004193 2 8 -0.000010823 -0.000003393 0.000004021 3 6 0.000030067 -0.000008254 -0.000013553 4 6 -0.000086776 0.000046645 0.000007979 5 6 -0.000121189 0.000031749 -0.000015523 6 1 0.000014117 -0.000044844 -0.000025885 7 1 0.000028390 -0.000001117 0.000007957 8 8 -0.000007281 0.000005821 0.000000961 9 8 -0.000005492 -0.000008913 0.000003226 10 6 0.000103133 0.000002697 -0.000113999 11 6 -0.000022745 -0.000132340 0.000211702 12 6 -0.000001633 0.000011691 -0.000054053 13 6 -0.000011383 -0.000021747 -0.000000593 14 6 -0.000033073 0.000176724 0.000177475 15 6 0.000112586 -0.000083247 -0.000202994 16 1 -0.000009982 0.000006822 -0.000010221 17 1 0.000015070 0.000006330 0.000006903 18 1 0.000000994 0.000005257 0.000002156 19 1 0.000003170 0.000001409 0.000000595 20 1 -0.000002720 0.000018611 0.000030831 21 1 -0.000006355 0.000004192 -0.000011928 22 1 -0.000005762 -0.000007761 -0.000002487 23 1 -0.000001998 0.000000001 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211702 RMS 0.000060002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251152 RMS 0.000028262 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 37 38 Eigenvalues --- -0.06319 -0.00025 0.00467 0.00787 0.01038 Eigenvalues --- 0.01113 0.01215 0.01389 0.01783 0.02160 Eigenvalues --- 0.02321 0.02514 0.02594 0.03031 0.03274 Eigenvalues --- 0.03499 0.03681 0.03870 0.03952 0.04052 Eigenvalues --- 0.04221 0.04305 0.04365 0.04554 0.04928 Eigenvalues --- 0.05967 0.07623 0.07963 0.08775 0.09796 Eigenvalues --- 0.09978 0.10103 0.11297 0.12107 0.14067 Eigenvalues --- 0.16265 0.16752 0.17088 0.22152 0.24058 Eigenvalues --- 0.29561 0.30567 0.31497 0.32835 0.33147 Eigenvalues --- 0.33419 0.35450 0.36718 0.36975 0.37570 Eigenvalues --- 0.40305 0.40607 0.41181 0.41675 0.43853 Eigenvalues --- 0.45014 0.48651 0.52133 0.60746 0.64470 Eigenvalues --- 0.83714 1.18850 1.196111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 D48 1 0.54932 0.54818 -0.13922 -0.13660 0.13389 D84 D18 D73 R7 D45 1 -0.13354 0.13308 0.12994 -0.12913 0.12715 RFO step: Lambda0=5.361855587D-08 Lambda=-2.54279739D-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)= 0.02973236 RMS(Int)= 0.00039632 Iteration 2 RMS(Cart)= 0.00054010 RMS(Int)= 0.00010583 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00001 0.00000 0.00025 0.00030 2.66285 R2 2.81432 -0.00001 0.00000 -0.00079 -0.00081 2.81351 R3 2.30653 -0.00001 0.00000 0.00011 0.00011 2.30664 R4 2.66260 0.00000 0.00000 -0.00003 0.00002 2.66262 R5 2.81415 0.00001 0.00000 0.00099 0.00097 2.81512 R6 2.30654 -0.00001 0.00000 -0.00004 -0.00004 2.30650 R7 2.66144 0.00004 0.00000 -0.00272 -0.00286 2.65859 R8 2.06531 0.00000 0.00000 0.00079 0.00079 2.06610 R9 4.08683 0.00008 0.00000 0.00116 0.00114 4.08797 R10 2.06537 0.00000 0.00000 0.00004 0.00004 2.06541 R11 4.08643 0.00008 0.00000 0.00466 0.00463 4.09106 R12 2.63201 0.00017 0.00000 -0.00634 -0.00630 2.62571 R13 2.64052 0.00004 0.00000 0.00121 0.00130 2.64182 R14 2.07990 0.00000 0.00000 0.00031 0.00031 2.08022 R15 2.81684 -0.00003 0.00000 0.00104 0.00100 2.81784 R16 2.08321 -0.00001 0.00000 0.00028 0.00028 2.08349 R17 2.87805 0.00003 0.00000 -0.00016 -0.00017 2.87788 R18 2.12105 0.00000 0.00000 0.00035 0.00035 2.12140 R19 2.12805 0.00000 0.00000 -0.00044 -0.00044 2.12761 R20 2.81670 0.00001 0.00000 0.00043 0.00046 2.81716 R21 2.12109 0.00000 0.00000 -0.00059 -0.00059 2.12050 R22 2.12804 0.00000 0.00000 0.00031 0.00031 2.12835 R23 2.63190 0.00025 0.00000 -0.00767 -0.00762 2.62428 R24 2.08317 0.00002 0.00000 -0.00027 -0.00027 2.08290 R25 2.07990 0.00001 0.00000 0.00001 0.00001 2.07991 A1 1.90267 0.00000 0.00000 -0.00081 -0.00087 1.90180 A2 2.02843 0.00000 0.00000 0.00049 0.00052 2.02895 A3 2.35205 0.00000 0.00000 0.00031 0.00034 2.35238 A4 1.88433 0.00001 0.00000 -0.00050 -0.00051 1.88382 A5 1.90268 -0.00001 0.00000 0.00047 0.00040 1.90308 A6 2.02840 0.00000 0.00000 0.00002 0.00006 2.02846 A7 2.35206 0.00001 0.00000 -0.00049 -0.00045 2.35161 A8 1.86756 0.00000 0.00000 -0.00120 -0.00115 1.86641 A9 2.10385 -0.00001 0.00000 0.00202 0.00194 2.10580 A10 1.74498 0.00000 0.00000 0.01755 0.01772 1.76270 A11 2.20126 0.00001 0.00000 -0.00479 -0.00479 2.19647 A12 1.87757 0.00001 0.00000 -0.00772 -0.00809 1.86948 A13 1.54699 -0.00002 0.00000 -0.00014 -0.00003 1.54696 A14 1.86748 -0.00001 0.00000 0.00197 0.00198 1.86946 A15 2.10305 0.00001 0.00000 0.00243 0.00241 2.10546 A16 1.74645 0.00000 0.00000 -0.01917 -0.01894 1.72751 A17 2.20176 -0.00001 0.00000 -0.00096 -0.00095 2.20080 A18 1.87750 0.00000 0.00000 0.00622 0.00583 1.88334 A19 1.54647 -0.00001 0.00000 0.00429 0.00441 1.55087 A20 2.06324 -0.00001 0.00000 0.00045 0.00032 2.06356 A21 2.10724 0.00001 0.00000 0.00019 0.00025 2.10749 A22 2.10011 -0.00001 0.00000 -0.00007 -0.00001 2.10010 A23 1.68885 0.00001 0.00000 -0.00718 -0.00720 1.68165 A24 1.65503 -0.00002 0.00000 -0.00233 -0.00244 1.65259 A25 1.71063 0.00001 0.00000 -0.00300 -0.00291 1.70772 A26 2.09301 0.00000 0.00000 0.00928 0.00916 2.10216 A27 2.09408 -0.00002 0.00000 -0.00364 -0.00366 2.09042 A28 2.02908 0.00001 0.00000 -0.00067 -0.00060 2.02847 A29 1.98187 0.00003 0.00000 -0.00060 -0.00107 1.98080 A30 1.92136 0.00000 0.00000 -0.00257 -0.00246 1.91890 A31 1.87543 -0.00002 0.00000 0.00330 0.00347 1.87890 A32 1.91899 -0.00002 0.00000 -0.00002 0.00010 1.91909 A33 1.90372 0.00000 0.00000 0.00023 0.00038 1.90410 A34 1.85778 0.00000 0.00000 -0.00021 -0.00027 1.85751 A35 1.98196 0.00002 0.00000 -0.00226 -0.00267 1.97929 A36 1.91890 -0.00001 0.00000 0.00128 0.00135 1.92025 A37 1.90376 0.00000 0.00000 -0.00031 -0.00014 1.90363 A38 1.92130 -0.00001 0.00000 0.00272 0.00289 1.92419 A39 1.87546 0.00000 0.00000 -0.00296 -0.00288 1.87258 A40 1.85776 0.00000 0.00000 0.00164 0.00158 1.85933 A41 1.65518 -0.00002 0.00000 0.00114 0.00105 1.65624 A42 1.68834 0.00001 0.00000 0.00342 0.00338 1.69172 A43 1.71095 0.00001 0.00000 -0.00656 -0.00645 1.70450 A44 2.09334 -0.00002 0.00000 -0.00150 -0.00162 2.09172 A45 2.02915 0.00000 0.00000 0.00275 0.00282 2.03197 A46 2.09370 0.00001 0.00000 -0.00051 -0.00047 2.09323 A47 2.06332 -0.00003 0.00000 -0.00117 -0.00127 2.06205 A48 2.09997 0.00002 0.00000 -0.00153 -0.00148 2.09849 A49 2.10726 0.00001 0.00000 0.00284 0.00290 2.11016 D1 0.00914 0.00000 0.00000 0.01042 0.01033 0.01948 D2 -3.12443 0.00000 0.00000 0.01154 0.01141 -3.11302 D3 -0.00535 0.00000 0.00000 -0.01209 -0.01204 -0.01739 D4 -2.68672 0.00000 0.00000 -0.01835 -0.01837 -2.70509 D5 1.94974 0.00000 0.00000 -0.01237 -0.01264 1.93711 D6 3.12612 0.00000 0.00000 -0.01350 -0.01341 3.11271 D7 0.44475 -0.00001 0.00000 -0.01976 -0.01974 0.42501 D8 -1.20197 0.00000 0.00000 -0.01379 -0.01400 -1.21598 D9 -0.00941 0.00000 0.00000 -0.00500 -0.00492 -0.01433 D10 3.12434 0.00000 0.00000 -0.00472 -0.00461 3.11973 D11 0.00606 0.00000 0.00000 -0.00260 -0.00264 0.00342 D12 2.68800 0.00001 0.00000 -0.01174 -0.01176 2.67624 D13 -1.94855 -0.00002 0.00000 -0.00084 -0.00056 -1.94911 D14 -3.12562 0.00001 0.00000 -0.00296 -0.00304 -3.12866 D15 -0.44368 0.00001 0.00000 -0.01210 -0.01216 -0.45584 D16 1.20296 -0.00001 0.00000 -0.00119 -0.00096 1.20200 D17 -0.00042 0.00000 0.00000 0.00869 0.00869 0.00827 D18 2.64738 0.00001 0.00000 0.01663 0.01668 2.66406 D19 -1.86388 0.00000 0.00000 0.02690 0.02681 -1.83707 D20 -2.64930 0.00000 0.00000 0.01609 0.01604 -2.63325 D21 -0.00149 0.00001 0.00000 0.02403 0.02403 0.02254 D22 1.77043 0.00000 0.00000 0.03430 0.03417 1.80460 D23 1.86145 0.00001 0.00000 0.02478 0.02481 1.88625 D24 -1.77394 0.00002 0.00000 0.03273 0.03280 -1.74114 D25 -0.00202 0.00000 0.00000 0.04299 0.04293 0.04092 D26 0.94454 -0.00002 0.00000 -0.03545 -0.03546 0.90907 D27 3.05529 -0.00002 0.00000 -0.02763 -0.02777 3.02752 D28 -1.17884 -0.00001 0.00000 -0.02929 -0.02935 -1.20819 D29 -1.00227 -0.00002 0.00000 -0.03890 -0.03884 -1.04111 D30 1.10848 -0.00002 0.00000 -0.03108 -0.03115 1.07734 D31 -3.12564 -0.00001 0.00000 -0.03274 -0.03273 3.12481 D32 3.05277 -0.00003 0.00000 -0.03207 -0.03201 3.02075 D33 -1.11967 -0.00003 0.00000 -0.02425 -0.02432 -1.14399 D34 0.92939 -0.00002 0.00000 -0.02591 -0.02591 0.90349 D35 -3.05255 0.00002 0.00000 -0.03137 -0.03125 -3.08381 D36 -0.94152 0.00001 0.00000 -0.03211 -0.03213 -0.97365 D37 1.18141 0.00002 0.00000 -0.03330 -0.03327 1.14814 D38 -1.10526 0.00002 0.00000 -0.03512 -0.03507 -1.14033 D39 1.00577 0.00000 0.00000 -0.03586 -0.03594 0.96983 D40 3.12871 0.00002 0.00000 -0.03705 -0.03708 3.09162 D41 1.12321 0.00001 0.00000 -0.03318 -0.03310 1.09011 D42 -3.04895 -0.00001 0.00000 -0.03392 -0.03398 -3.08292 D43 -0.92601 0.00001 0.00000 -0.03512 -0.03512 -0.96113 D44 1.14991 -0.00001 0.00000 0.00647 0.00630 1.15621 D45 -0.58767 0.00001 0.00000 0.01152 0.01160 -0.57607 D46 2.95327 0.00000 0.00000 -0.00248 -0.00250 2.95077 D47 -1.82242 -0.00001 0.00000 0.00267 0.00253 -1.81989 D48 2.72319 0.00001 0.00000 0.00772 0.00783 2.73102 D49 -0.01906 0.00001 0.00000 -0.00629 -0.00626 -0.02532 D50 -0.00054 0.00000 0.00000 0.00794 0.00797 0.00742 D51 -2.97327 0.00000 0.00000 0.00666 0.00670 -2.96657 D52 2.97250 0.00000 0.00000 0.01175 0.01174 2.98424 D53 -0.00022 0.00000 0.00000 0.01047 0.01048 0.01025 D54 -1.19356 0.00001 0.00000 -0.03680 -0.03666 -1.23022 D55 0.96645 0.00000 0.00000 -0.03924 -0.03919 0.92726 D56 2.98275 0.00000 0.00000 -0.03900 -0.03888 2.94387 D57 0.56328 0.00001 0.00000 -0.04480 -0.04483 0.51845 D58 2.72329 0.00000 0.00000 -0.04724 -0.04736 2.67593 D59 -1.54360 0.00000 0.00000 -0.04699 -0.04705 -1.59065 D60 -2.96329 0.00000 0.00000 -0.03206 -0.03200 -2.99528 D61 -0.80328 0.00000 0.00000 -0.03450 -0.03453 -0.83781 D62 1.21302 -0.00001 0.00000 -0.03426 -0.03422 1.17880 D63 -0.00171 0.00000 0.00000 0.05410 0.05403 0.05232 D64 2.15951 0.00000 0.00000 0.05701 0.05691 2.21642 D65 -2.09272 0.00000 0.00000 0.05954 0.05950 -2.03322 D66 -2.16301 0.00000 0.00000 0.05793 0.05795 -2.10505 D67 -0.00179 0.00000 0.00000 0.06084 0.06083 0.05904 D68 2.02917 -0.00001 0.00000 0.06336 0.06342 2.09260 D69 2.08916 0.00001 0.00000 0.05805 0.05801 2.14717 D70 -2.03280 0.00000 0.00000 0.06096 0.06089 -1.97192 D71 -0.00184 0.00000 0.00000 0.06349 0.06348 0.06164 D72 1.19557 0.00000 0.00000 -0.03363 -0.03379 1.16177 D73 -0.56082 0.00000 0.00000 -0.03803 -0.03807 -0.59889 D74 2.96575 -0.00001 0.00000 -0.03994 -0.04002 2.92573 D75 -0.96435 0.00000 0.00000 -0.03576 -0.03583 -1.00018 D76 -2.72074 0.00000 0.00000 -0.04016 -0.04011 -2.76084 D77 0.80584 -0.00001 0.00000 -0.04207 -0.04205 0.76378 D78 -2.98061 0.00000 0.00000 -0.03748 -0.03761 -3.01822 D79 1.54619 0.00001 0.00000 -0.04188 -0.04188 1.50430 D80 -1.21042 0.00000 0.00000 -0.04379 -0.04383 -1.25426 D81 -1.14990 0.00001 0.00000 0.00188 0.00200 -1.14791 D82 1.82209 0.00001 0.00000 0.00272 0.00283 1.82492 D83 0.58762 -0.00002 0.00000 0.00496 0.00492 0.59254 D84 -2.72357 -0.00002 0.00000 0.00580 0.00575 -2.71783 D85 -2.95322 -0.00001 0.00000 0.00765 0.00765 -2.94557 D86 0.01877 -0.00001 0.00000 0.00849 0.00847 0.02725 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.098589 0.001800 NO RMS Displacement 0.029735 0.001200 NO Predicted change in Energy=-1.175628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105500 1.135584 -1.508118 2 8 0 -1.147982 0.008257 -2.352483 3 6 0 -1.078755 -1.142962 -1.543049 4 6 0 -0.967741 -0.728089 -0.116601 5 6 0 -0.977121 0.678607 -0.096965 6 1 0 -1.324874 -1.382021 0.683530 7 1 0 -1.323296 1.308809 0.726193 8 8 0 -1.128236 -2.214907 -2.124614 9 8 0 -1.187614 2.223494 -2.055501 10 6 0 1.658238 -0.716932 -0.732610 11 6 0 1.050820 -1.357649 0.340302 12 6 0 1.067062 -0.739467 1.697166 13 6 0 1.102748 0.782787 1.670327 14 6 0 1.042789 1.352351 0.293948 15 6 0 1.650108 0.680787 -0.758990 16 1 0 1.994444 -1.287514 -1.611910 17 1 0 0.880991 -2.446384 0.302977 18 1 0 0.180505 -1.091548 2.289014 19 1 0 0.270962 1.197733 2.298896 20 1 0 0.853414 2.435607 0.219211 21 1 0 1.970974 1.219915 -1.663313 22 1 0 1.980216 -1.119908 2.234779 23 1 0 2.064583 1.136610 2.137425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409122 0.000000 3 C 2.278971 1.409000 0.000000 4 C 2.329930 2.360903 1.489697 0.000000 5 C 1.488846 2.359221 2.328004 1.406864 0.000000 6 H 3.345113 3.343881 2.252859 1.093334 2.230760 7 H 2.251574 3.346702 3.349692 2.232862 1.092968 8 O 3.406813 2.234899 1.220547 2.503698 3.536470 9 O 1.220623 2.235407 3.406976 3.538294 2.503368 10 C 3.416354 3.320355 2.886078 2.697287 3.049047 11 C 3.779230 3.735173 2.850998 2.163260 2.906903 12 C 4.302289 4.676021 3.907216 2.725858 3.067332 13 C 3.886301 4.674257 4.335118 3.124545 2.731305 14 C 2.812397 3.689128 3.755276 2.922159 2.164898 15 C 2.891610 3.289502 3.374538 3.041501 2.709357 16 H 3.935966 3.478837 3.077367 3.365032 3.871807 17 H 4.478472 4.146500 2.991208 2.558592 3.657609 18 H 4.586081 4.951560 4.033991 2.690270 3.188486 19 H 4.048687 5.006354 4.696928 3.328333 2.750882 20 H 2.917374 4.063400 4.432267 3.665835 2.556927 21 H 3.081540 3.416278 3.859858 3.850076 3.381971 22 H 5.349595 5.665806 4.861052 3.791169 4.173431 23 H 4.831088 5.634982 5.350038 4.213398 3.801871 6 7 8 9 10 6 H 0.000000 7 H 2.691168 0.000000 8 O 2.935650 4.536708 0.000000 9 O 4.529997 2.931362 4.439337 0.000000 10 C 3.368493 3.888608 3.456304 4.300584 0.000000 11 C 2.400483 3.591007 3.399851 4.855414 1.389465 12 C 2.676133 3.294243 4.647823 5.286324 2.500761 13 C 3.399045 2.655895 5.325884 4.604692 2.886491 14 C 3.637910 2.405637 4.825777 3.354624 2.390508 15 C 3.896993 3.382501 4.239006 3.480453 1.397992 16 H 4.036811 4.818196 3.297582 4.759143 1.100803 17 H 2.478615 4.374868 3.159711 5.625772 2.160453 18 H 2.219937 3.235049 4.738655 5.633478 3.384411 19 H 3.436747 2.242184 5.759454 4.705359 3.844542 20 H 4.419820 2.502953 5.572049 3.063512 3.390015 21 H 4.810442 4.070609 4.649291 3.337314 2.171495 22 H 3.660423 4.368946 5.464962 6.294442 3.011886 23 H 4.466064 3.674092 6.292196 5.416524 3.440615 11 12 13 14 15 11 C 0.000000 12 C 1.491138 0.000000 13 C 2.520541 1.522909 0.000000 14 C 2.710408 2.518991 1.490777 0.000000 15 C 2.392240 2.896510 2.492306 1.388709 0.000000 16 H 2.169442 3.479997 3.981752 3.392172 2.172613 17 H 1.102534 2.211776 3.513740 3.802190 3.390946 18 H 2.150752 1.122599 2.178633 3.270546 3.819848 19 H 3.312740 2.179128 1.122118 2.153937 3.394105 20 H 3.800318 3.508716 2.213530 1.102221 2.161247 21 H 3.391901 3.993627 3.472471 2.170239 1.100643 22 H 2.123521 1.125884 2.169978 3.279887 3.509150 23 H 3.237081 2.169917 1.126276 2.118730 2.961213 16 17 18 19 20 16 H 0.000000 17 H 2.499910 0.000000 18 H 4.306505 2.504118 0.000000 19 H 4.943809 4.199455 2.291089 0.000000 20 H 4.303089 4.882787 4.144600 2.489311 0.000000 21 H 2.508066 4.300710 4.916252 4.311570 2.504145 22 H 3.850366 2.588377 1.800751 2.880473 4.239561 23 H 4.465290 4.195705 2.921886 1.801912 2.614166 21 22 23 21 H 0.000000 22 H 4.546425 0.000000 23 H 3.802803 2.260192 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 1.457001 1.147117 -0.245464 2 8 0 2.150858 0.014181 0.224260 3 6 0 1.475622 -1.131773 -0.240636 4 6 0 0.284209 -0.707805 -1.028026 5 6 0 0.269822 0.698981 -1.024209 6 1 0 -0.121891 -1.350166 -1.814050 7 1 0 -0.165486 1.340579 -1.794559 8 8 0 1.967018 -2.207234 0.062099 9 8 0 1.934404 2.231955 0.046308 10 6 0 -0.854474 -0.741034 1.416898 11 6 0 -1.320383 -1.364326 0.265790 12 6 0 -2.399207 -0.736173 -0.549719 13 6 0 -2.405299 0.785120 -0.479843 14 6 0 -1.288124 1.345056 0.333058 15 6 0 -0.833428 0.656408 1.449986 16 1 0 -0.369069 -1.323296 2.215096 17 1 0 -1.182407 -2.450621 0.137317 18 1 0 -2.315386 -1.070304 -1.618157 19 1 0 -2.386785 1.217358 -1.515206 20 1 0 -1.115987 2.430452 0.248355 21 1 0 -0.322616 1.183739 2.269991 22 1 0 -3.384921 -1.126284 -0.170515 23 1 0 -3.368141 1.127896 -0.006623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587484 0.8584572 0.6512637 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 468.7276915827 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) = -0.514098718073E-01 A.U. after 18 cycles Convg = 0.6178D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180281 0.000045360 -0.000124066 2 8 -0.000372441 -0.000105998 0.000130197 3 6 0.000412347 -0.000509079 -0.000099313 4 6 -0.001612331 0.000487485 0.000293297 5 6 -0.001505474 0.000676213 -0.000303993 6 1 0.000531610 -0.000432663 -0.000364310 7 1 0.000235807 0.000088717 -0.000073520 8 8 -0.000047662 0.000129049 0.000044544 9 8 0.000135993 -0.000139809 0.000022378 10 6 0.001851519 0.000313782 -0.001607010 11 6 -0.000650611 -0.002389012 0.002062748 12 6 -0.000056001 -0.000105476 -0.000466499 13 6 0.000003748 -0.000064963 -0.000293952 14 6 -0.000692620 0.002755848 0.003046177 15 6 0.001685517 -0.001070461 -0.002804686 16 1 -0.000192218 0.000101741 -0.000118856 17 1 0.000101522 -0.000152565 0.000419548 18 1 0.000099150 -0.000022453 0.000130357 19 1 -0.000043397 -0.000058643 -0.000098849 20 1 0.000104718 0.000329896 0.000375332 21 1 -0.000085772 0.000068383 -0.000119448 22 1 0.000041290 -0.000015702 -0.000190221 23 1 -0.000124976 0.000070350 0.000140145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046177 RMS 0.000883249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003635229 RMS 0.000432373 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.06241 -0.00066 0.00192 0.00791 0.00979 Eigenvalues --- 0.01132 0.01242 0.01392 0.01682 0.02171 Eigenvalues --- 0.02344 0.02519 0.02735 0.03055 0.03257 Eigenvalues --- 0.03478 0.03696 0.03866 0.03942 0.04061 Eigenvalues --- 0.04234 0.04298 0.04327 0.04573 0.04997 Eigenvalues --- 0.05971 0.07625 0.08039 0.08773 0.09804 Eigenvalues --- 0.10029 0.10117 0.11284 0.12104 0.14062 Eigenvalues --- 0.16259 0.16751 0.17076 0.21917 0.24103 Eigenvalues --- 0.29561 0.30812 0.31495 0.32937 0.33256 Eigenvalues --- 0.33772 0.35453 0.36716 0.36978 0.37665 Eigenvalues --- 0.40305 0.40612 0.41178 0.41644 0.44067 Eigenvalues --- 0.45012 0.48814 0.52399 0.60768 0.64494 Eigenvalues --- 0.83783 1.18849 1.196121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 1 0.54646 0.53753 -0.14063 0.13820 -0.13767 D18 D84 D57 D45 R7 1 0.13600 -0.13577 -0.13251 0.13187 -0.12887 RFO step: Lambda0=1.043685328D-05 Lambda=-6.89010618D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02384194 RMS(Int)= 0.00030592 Iteration 2 RMS(Cart)= 0.00040120 RMS(Int)= 0.00010252 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66285 0.00024 0.00000 -0.00148 -0.00147 2.66139 R2 2.81351 -0.00002 0.00000 0.00316 0.00317 2.81668 R3 2.30664 -0.00014 0.00000 -0.00013 -0.00013 2.30652 R4 2.66262 0.00008 0.00000 0.00167 0.00167 2.66430 R5 2.81512 -0.00004 0.00000 -0.00452 -0.00453 2.81058 R6 2.30650 -0.00013 0.00000 -0.00011 -0.00011 2.30638 R7 2.65859 0.00094 0.00000 0.00681 0.00675 2.66534 R8 2.06610 -0.00018 0.00000 -0.00289 -0.00289 2.06321 R9 4.08797 0.00117 0.00000 0.02701 0.02703 4.11500 R10 2.06541 -0.00008 0.00000 0.00043 0.00043 2.06584 R11 4.09106 0.00123 0.00000 -0.04192 -0.04197 4.04909 R12 2.62571 0.00271 0.00000 0.01314 0.01320 2.63891 R13 2.64182 0.00074 0.00000 -0.00391 -0.00388 2.63795 R14 2.08022 -0.00002 0.00000 -0.00047 -0.00047 2.07974 R15 2.81784 -0.00015 0.00000 -0.00057 -0.00058 2.81727 R16 2.08349 0.00012 0.00000 -0.00050 -0.00050 2.08299 R17 2.87788 0.00073 0.00000 -0.00091 -0.00089 2.87699 R18 2.12140 0.00000 0.00000 0.00127 0.00127 2.12267 R19 2.12761 -0.00005 0.00000 -0.00043 -0.00043 2.12718 R20 2.81716 -0.00002 0.00000 -0.00242 -0.00240 2.81476 R21 2.12050 -0.00004 0.00000 -0.00033 -0.00033 2.12016 R22 2.12835 -0.00003 0.00000 0.00057 0.00057 2.12893 R23 2.62428 0.00364 0.00000 0.01919 0.01916 2.64344 R24 2.08290 0.00028 0.00000 0.00035 0.00035 2.08325 R25 2.07991 0.00011 0.00000 -0.00081 -0.00081 2.07911 A1 1.90180 -0.00008 0.00000 0.00120 0.00119 1.90298 A2 2.02895 0.00000 0.00000 0.00050 0.00050 2.02946 A3 2.35238 0.00008 0.00000 -0.00176 -0.00176 2.35062 A4 1.88382 0.00032 0.00000 0.00151 0.00149 1.88532 A5 1.90308 -0.00017 0.00000 -0.00141 -0.00144 1.90164 A6 2.02846 0.00005 0.00000 -0.00111 -0.00110 2.02736 A7 2.35161 0.00011 0.00000 0.00251 0.00252 2.35413 A8 1.86641 0.00008 0.00000 0.00347 0.00350 1.86991 A9 2.10580 -0.00016 0.00000 0.00032 0.00010 2.10590 A10 1.76270 -0.00010 0.00000 -0.01236 -0.01228 1.75042 A11 2.19647 0.00015 0.00000 0.00821 0.00809 2.20456 A12 1.86948 0.00026 0.00000 -0.00130 -0.00152 1.86796 A13 1.54696 -0.00030 0.00000 -0.01040 -0.01026 1.53670 A14 1.86946 -0.00014 0.00000 -0.00492 -0.00493 1.86453 A15 2.10546 0.00019 0.00000 -0.00245 -0.00250 2.10296 A16 1.72751 0.00018 0.00000 0.01634 0.01650 1.74401 A17 2.20080 -0.00002 0.00000 0.00015 0.00010 2.20091 A18 1.88334 0.00005 0.00000 0.00501 0.00472 1.88805 A19 1.55087 -0.00023 0.00000 -0.00486 -0.00476 1.54612 A20 2.06356 -0.00012 0.00000 0.00265 0.00261 2.06617 A21 2.10749 0.00014 0.00000 -0.00354 -0.00352 2.10397 A22 2.10010 -0.00004 0.00000 0.00173 0.00174 2.10184 A23 1.68165 0.00030 0.00000 0.00709 0.00708 1.68873 A24 1.65259 -0.00046 0.00000 -0.02473 -0.02483 1.62777 A25 1.70772 0.00022 0.00000 0.01125 0.01125 1.71897 A26 2.10216 -0.00019 0.00000 -0.00139 -0.00153 2.10064 A27 2.09042 0.00009 0.00000 0.00518 0.00511 2.09553 A28 2.02847 0.00008 0.00000 -0.00159 -0.00141 2.02707 A29 1.98080 0.00055 0.00000 0.00176 0.00131 1.98211 A30 1.91890 -0.00011 0.00000 -0.00344 -0.00326 1.91564 A31 1.87890 -0.00027 0.00000 0.00565 0.00572 1.88462 A32 1.91909 -0.00026 0.00000 -0.00286 -0.00277 1.91632 A33 1.90410 -0.00003 0.00000 0.00315 0.00330 1.90740 A34 1.85751 0.00008 0.00000 -0.00442 -0.00447 1.85303 A35 1.97929 0.00030 0.00000 0.00250 0.00210 1.98138 A36 1.92025 -0.00012 0.00000 -0.00159 -0.00147 1.91878 A37 1.90363 -0.00005 0.00000 0.00109 0.00122 1.90484 A38 1.92419 -0.00011 0.00000 0.00177 0.00186 1.92605 A39 1.87258 -0.00006 0.00000 -0.00493 -0.00477 1.86781 A40 1.85933 0.00002 0.00000 0.00099 0.00093 1.86027 A41 1.65624 -0.00033 0.00000 0.02544 0.02532 1.68156 A42 1.69172 0.00017 0.00000 0.00077 0.00091 1.69263 A43 1.70450 0.00015 0.00000 0.00468 0.00468 1.70918 A44 2.09172 -0.00030 0.00000 -0.01271 -0.01292 2.07880 A45 2.03197 0.00019 0.00000 0.00473 0.00451 2.03648 A46 2.09323 0.00011 0.00000 -0.00377 -0.00386 2.08937 A47 2.06205 -0.00026 0.00000 -0.00214 -0.00228 2.05977 A48 2.09849 0.00017 0.00000 0.00481 0.00487 2.10337 A49 2.11016 0.00009 0.00000 -0.00214 -0.00209 2.10807 D1 0.01948 -0.00011 0.00000 0.00775 0.00769 0.02717 D2 -3.11302 -0.00008 0.00000 0.01293 0.01285 -3.10017 D3 -0.01739 0.00008 0.00000 -0.00458 -0.00453 -0.02192 D4 -2.70509 0.00004 0.00000 0.00954 0.00950 -2.69559 D5 1.93711 0.00016 0.00000 0.00589 0.00567 1.94278 D6 3.11271 0.00004 0.00000 -0.01111 -0.01101 3.10170 D7 0.42501 0.00000 0.00000 0.00301 0.00301 0.42803 D8 -1.21598 0.00012 0.00000 -0.00065 -0.00081 -1.21679 D9 -0.01433 0.00011 0.00000 -0.00787 -0.00781 -0.02214 D10 3.11973 0.00001 0.00000 -0.00952 -0.00946 3.11027 D11 0.00342 -0.00006 0.00000 0.00497 0.00494 0.00836 D12 2.67624 0.00012 0.00000 0.03011 0.03006 2.70630 D13 -1.94911 -0.00033 0.00000 0.01027 0.01044 -1.93868 D14 -3.12866 0.00006 0.00000 0.00709 0.00705 -3.12161 D15 -0.45584 0.00025 0.00000 0.03223 0.03217 -0.42367 D16 1.20200 -0.00021 0.00000 0.01239 0.01255 1.21454 D17 0.00827 -0.00001 0.00000 -0.00024 -0.00026 0.00801 D18 2.66406 0.00010 0.00000 -0.01635 -0.01630 2.64776 D19 -1.83707 -0.00017 0.00000 -0.01866 -0.01873 -1.85580 D20 -2.63325 -0.00009 0.00000 -0.02423 -0.02433 -2.65759 D21 0.02254 0.00001 0.00000 -0.04033 -0.04037 -0.01783 D22 1.80460 -0.00026 0.00000 -0.04264 -0.04281 1.76179 D23 1.88625 0.00002 0.00000 -0.01325 -0.01325 1.87300 D24 -1.74114 0.00013 0.00000 -0.02935 -0.02929 -1.77043 D25 0.04092 -0.00014 0.00000 -0.03167 -0.03173 0.00919 D26 0.90907 0.00010 0.00000 0.03153 0.03156 0.94063 D27 3.02752 -0.00012 0.00000 0.02682 0.02669 3.05421 D28 -1.20819 -0.00010 0.00000 0.02215 0.02207 -1.18612 D29 -1.04111 -0.00003 0.00000 0.03321 0.03319 -1.00791 D30 1.07734 -0.00025 0.00000 0.02849 0.02832 1.10566 D31 3.12481 -0.00023 0.00000 0.02382 0.02370 -3.13467 D32 3.02075 -0.00013 0.00000 0.02855 0.02862 3.04938 D33 -1.14399 -0.00036 0.00000 0.02384 0.02375 -1.12024 D34 0.90349 -0.00034 0.00000 0.01917 0.01913 0.92262 D35 -3.08381 0.00049 0.00000 0.03354 0.03357 -3.05024 D36 -0.97365 0.00015 0.00000 0.02559 0.02557 -0.94808 D37 1.14814 0.00033 0.00000 0.02292 0.02285 1.17099 D38 -1.14033 0.00043 0.00000 0.03632 0.03647 -1.10386 D39 0.96983 0.00008 0.00000 0.02838 0.02847 0.99830 D40 3.09162 0.00027 0.00000 0.02571 0.02575 3.11737 D41 1.09011 0.00033 0.00000 0.03570 0.03576 1.12587 D42 -3.08292 -0.00001 0.00000 0.02775 0.02776 -3.05516 D43 -0.96113 0.00017 0.00000 0.02509 0.02504 -0.93609 D44 1.15621 -0.00033 0.00000 -0.02574 -0.02585 1.13035 D45 -0.57607 0.00007 0.00000 -0.00066 -0.00064 -0.57671 D46 2.95077 0.00013 0.00000 -0.00688 -0.00687 2.94390 D47 -1.81989 -0.00019 0.00000 -0.03165 -0.03177 -1.85165 D48 2.73102 0.00021 0.00000 -0.00657 -0.00655 2.72447 D49 -0.02532 0.00027 0.00000 -0.01279 -0.01279 -0.03811 D50 0.00742 0.00003 0.00000 0.01253 0.01244 0.01987 D51 -2.96657 0.00008 0.00000 0.00928 0.00924 -2.95733 D52 2.98424 -0.00009 0.00000 0.01790 0.01783 3.00208 D53 0.01025 -0.00004 0.00000 0.01465 0.01463 0.02488 D54 -1.23022 0.00012 0.00000 -0.02760 -0.02751 -1.25773 D55 0.92726 0.00011 0.00000 -0.03269 -0.03267 0.89459 D56 2.94387 0.00000 0.00000 -0.03661 -0.03653 2.90733 D57 0.51845 0.00016 0.00000 -0.03465 -0.03457 0.48388 D58 2.67593 0.00014 0.00000 -0.03974 -0.03973 2.63620 D59 -1.59065 0.00003 0.00000 -0.04366 -0.04359 -1.63424 D60 -2.99528 0.00010 0.00000 -0.02720 -0.02717 -3.02246 D61 -0.83781 0.00009 0.00000 -0.03229 -0.03233 -0.87014 D62 1.17880 -0.00002 0.00000 -0.03621 -0.03620 1.14260 D63 0.05232 0.00000 0.00000 0.05456 0.05463 0.10695 D64 2.21642 -0.00001 0.00000 0.05749 0.05748 2.27390 D65 -2.03322 -0.00008 0.00000 0.05842 0.05848 -1.97474 D66 -2.10505 -0.00006 0.00000 0.05996 0.06006 -2.04500 D67 0.05904 -0.00007 0.00000 0.06290 0.06291 0.12195 D68 2.09260 -0.00015 0.00000 0.06383 0.06390 2.15650 D69 2.14717 0.00000 0.00000 0.06508 0.06512 2.21229 D70 -1.97192 -0.00001 0.00000 0.06802 0.06797 -1.90395 D71 0.06164 -0.00008 0.00000 0.06895 0.06896 0.13060 D72 1.16177 -0.00003 0.00000 -0.03218 -0.03236 1.12941 D73 -0.59889 0.00002 0.00000 -0.04585 -0.04576 -0.64465 D74 2.92573 -0.00001 0.00000 -0.01270 -0.01270 2.91303 D75 -1.00018 -0.00002 0.00000 -0.03329 -0.03341 -1.03359 D76 -2.76084 0.00004 0.00000 -0.04697 -0.04681 -2.80765 D77 0.76378 0.00001 0.00000 -0.01382 -0.01375 0.75003 D78 -3.01822 0.00005 0.00000 -0.03264 -0.03282 -3.05104 D79 1.50430 0.00010 0.00000 -0.04632 -0.04622 1.45809 D80 -1.25426 0.00008 0.00000 -0.01317 -0.01316 -1.26742 D81 -1.14791 0.00019 0.00000 -0.01795 -0.01781 -1.16572 D82 1.82492 0.00015 0.00000 -0.01398 -0.01390 1.81101 D83 0.59254 -0.00016 0.00000 0.00956 0.00943 0.60197 D84 -2.71783 -0.00020 0.00000 0.01353 0.01334 -2.70449 D85 -2.94557 -0.00012 0.00000 -0.02299 -0.02290 -2.96847 D86 0.02725 -0.00015 0.00000 -0.01902 -0.01898 0.00826 Item Value Threshold Converged? Maximum Force 0.003635 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.077751 0.001800 NO RMS Displacement 0.023839 0.001200 NO Predicted change in Energy=-1.243774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100432 1.125535 -1.524796 2 8 0 -1.147074 -0.014032 -2.351020 3 6 0 -1.090924 -1.154740 -1.524335 4 6 0 -0.973404 -0.719050 -0.107149 5 6 0 -0.971966 0.691386 -0.104699 6 1 0 -1.311415 -1.366660 0.704261 7 1 0 -1.324486 1.334488 0.705994 8 8 0 -1.156053 -2.233705 -2.091063 9 8 0 -1.185345 2.205113 -2.087873 10 6 0 1.674153 -0.698813 -0.737622 11 6 0 1.061572 -1.359503 0.329293 12 6 0 1.053115 -0.748351 1.689074 13 6 0 1.113227 0.772815 1.673115 14 6 0 1.022861 1.357069 0.305959 15 6 0 1.645020 0.696665 -0.758730 16 1 0 2.033999 -1.262065 -1.611965 17 1 0 0.902088 -2.449300 0.285639 18 1 0 0.142064 -1.087197 2.252018 19 1 0 0.308655 1.194427 2.331643 20 1 0 0.837255 2.441885 0.242505 21 1 0 1.959117 1.248449 -1.657258 22 1 0 1.939072 -1.149517 2.255865 23 1 0 2.095635 1.108263 2.110757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408345 0.000000 3 C 2.280295 1.409885 0.000000 4 C 2.329883 2.358425 1.487297 0.000000 5 C 1.490525 2.360982 2.331887 1.410438 0.000000 6 H 3.350261 3.345348 2.249482 1.091805 2.237229 7 H 2.251730 3.345940 3.350399 2.236398 1.093195 8 O 3.407087 2.234861 1.220486 2.502689 3.540576 9 O 1.220555 2.235021 3.408094 3.538208 2.503973 10 C 3.412655 3.321340 2.910746 2.721666 3.055354 11 C 3.779857 3.724578 2.848000 2.177564 2.920576 12 C 4.298625 4.658585 3.884335 2.708146 3.064542 13 C 3.905296 4.682067 4.335602 3.122344 2.741402 14 C 2.813120 3.694330 3.758624 2.909639 2.142687 15 C 2.882411 3.291849 3.391053 3.047121 2.697480 16 H 3.941179 3.496143 3.127994 3.406436 3.888913 17 H 4.479644 4.132986 2.987305 2.581767 3.678091 18 H 4.550198 4.899134 3.973118 2.635426 3.155714 19 H 4.106385 5.050431 4.727153 3.354515 2.798000 20 H 2.934410 4.086009 4.446945 3.659543 2.541275 21 H 3.064881 3.423973 3.885324 3.856627 3.363333 22 H 5.357970 5.660125 4.844669 3.775136 4.175563 23 H 4.840702 5.628691 5.337532 4.204424 3.806863 6 7 8 9 10 6 H 0.000000 7 H 2.701180 0.000000 8 O 2.930826 4.536947 0.000000 9 O 4.535358 2.929683 4.438916 0.000000 10 C 3.382110 3.900022 3.492529 4.293331 0.000000 11 C 2.402440 3.618392 3.397088 4.857758 1.396451 12 C 2.634989 3.310235 4.623433 5.291407 2.505393 13 C 3.375636 2.682023 5.325206 4.634646 2.879579 14 C 3.609181 2.381297 4.836014 3.365380 2.395807 15 C 3.890779 3.371973 4.267105 3.471744 1.395941 16 H 4.070337 4.836780 3.368983 4.755207 1.100553 17 H 2.499391 4.410372 3.151371 5.626234 2.169644 18 H 2.141553 3.225758 4.675675 5.606779 3.381728 19 H 3.439791 2.308571 5.784270 4.773431 3.856076 20 H 4.397160 2.472706 5.592849 3.094776 3.394854 21 H 4.807489 4.046531 4.692320 3.314857 2.172272 22 H 3.608364 4.384426 5.445277 6.315345 3.038796 23 H 4.439760 3.704290 6.276744 5.440258 3.399476 11 12 13 14 15 11 C 0.000000 12 C 1.490832 0.000000 13 C 2.520973 1.522437 0.000000 14 C 2.716948 2.519270 1.489509 0.000000 15 C 2.398339 2.903475 2.490476 1.398849 0.000000 16 H 2.173382 3.481794 3.972443 3.400102 2.171621 17 H 1.102270 2.210354 3.514498 3.808339 3.397021 18 H 2.148608 1.123271 2.176678 3.246134 3.808627 19 H 3.331492 2.177499 1.121941 2.154052 3.403534 20 H 3.808989 3.509525 2.215537 1.102407 2.168121 21 H 3.399027 4.000749 3.468882 2.177750 1.100216 22 H 2.127388 1.125658 2.171860 3.305231 3.547201 23 H 3.214463 2.170641 1.126580 2.114249 2.933671 16 17 18 19 20 16 H 0.000000 17 H 2.508316 0.000000 18 H 4.305852 2.509902 0.000000 19 H 4.956128 4.220787 2.289082 0.000000 20 H 4.311670 4.891806 4.120176 2.489993 0.000000 21 H 2.512039 4.308772 4.902995 4.317207 2.508379 22 H 3.870631 2.578093 1.798093 2.856234 4.262134 23 H 4.413719 4.172753 2.942183 1.802640 2.617716 21 22 23 21 H 0.000000 22 H 4.589463 0.000000 23 H 3.773093 2.267849 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 1.463181 1.140762 -0.241631 2 8 0 2.147109 0.004014 0.231108 3 6 0 1.470515 -1.139521 -0.240402 4 6 0 0.283194 -0.708851 -1.025797 5 6 0 0.271974 0.701539 -1.022511 6 1 0 -0.139963 -1.356989 -1.795791 7 1 0 -0.149317 1.344171 -1.800079 8 8 0 1.961955 -2.216354 0.057090 9 8 0 1.951160 2.222528 0.043702 10 6 0 -0.863859 -0.701883 1.442337 11 6 0 -1.317153 -1.362307 0.298467 12 6 0 -2.382373 -0.755281 -0.549712 13 6 0 -2.416190 0.765557 -0.488691 14 6 0 -1.291035 1.354501 0.289646 15 6 0 -0.837552 0.693797 1.436206 16 1 0 -0.397650 -1.264514 2.265327 17 1 0 -1.177524 -2.451033 0.197570 18 1 0 -2.257131 -1.090611 -1.614421 19 1 0 -2.436492 1.189764 -1.527145 20 1 0 -1.132636 2.440554 0.186200 21 1 0 -0.330649 1.246515 2.241207 22 1 0 -3.373982 -1.163258 -0.207117 23 1 0 -3.370668 1.094019 0.011575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566358 0.8573027 0.6506933 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 468.5361677791 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) = -0.511994230789E-01 A.U. after 14 cycles Convg = 0.8345D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453185 -0.000503552 0.000340805 2 8 -0.000496035 0.000045593 -0.000161423 3 6 -0.000016773 0.000776314 -0.000068454 4 6 0.002510075 0.000246347 0.000100366 5 6 0.001002279 -0.000323116 0.000020589 6 1 -0.001084021 -0.000270782 -0.000037596 7 1 -0.000550520 -0.000314893 0.000138127 8 8 0.000155826 -0.000141211 -0.000082744 9 8 0.000468753 0.000088754 -0.000072749 10 6 -0.001033932 -0.001455671 0.002640609 11 6 -0.000447473 0.003056953 -0.002157493 12 6 0.000086326 -0.000467134 0.000126643 13 6 0.000038916 0.000197341 0.000563513 14 6 0.001225409 -0.001681537 -0.004628795 15 6 -0.001421070 0.000470393 0.003029403 16 1 -0.000457282 0.000042481 -0.000178896 17 1 0.000073912 0.000255755 -0.000278658 18 1 0.000410656 -0.000113649 0.000585989 19 1 -0.000283564 -0.000041260 -0.000265434 20 1 -0.000029586 -0.000085321 0.000349319 21 1 0.000069257 0.000045981 0.000058933 22 1 0.000406840 0.000300944 -0.000493277 23 1 -0.000174807 -0.000128728 0.000471219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628795 RMS 0.001042601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003495466 RMS 0.000465775 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 33 35 36 37 38 39 40 Eigenvalues --- -0.06301 0.00061 0.00274 0.00803 0.01001 Eigenvalues --- 0.01133 0.01246 0.01387 0.01722 0.02174 Eigenvalues --- 0.02345 0.02522 0.02757 0.03056 0.03256 Eigenvalues --- 0.03489 0.03701 0.03869 0.03942 0.04050 Eigenvalues --- 0.04238 0.04296 0.04329 0.04593 0.05030 Eigenvalues --- 0.05978 0.07628 0.08049 0.08774 0.09805 Eigenvalues --- 0.10045 0.10130 0.11284 0.12102 0.14061 Eigenvalues --- 0.16253 0.16752 0.17077 0.21999 0.24113 Eigenvalues --- 0.29559 0.30865 0.31484 0.32949 0.33274 Eigenvalues --- 0.33914 0.35447 0.36716 0.36979 0.37707 Eigenvalues --- 0.40305 0.40613 0.41175 0.41646 0.44138 Eigenvalues --- 0.45007 0.48882 0.52410 0.60781 0.64536 Eigenvalues --- 0.83821 1.18849 1.196131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D18 D48 D83 1 0.54433 0.54022 0.14184 0.13975 -0.13938 D84 D20 D73 D45 R7 1 -0.13749 -0.13381 0.13339 0.13151 -0.12858 RFO step: Lambda0=6.582251666D-06 Lambda=-5.78469917D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.02124494 RMS(Int)= 0.00038129 Iteration 2 RMS(Cart)= 0.00044115 RMS(Int)= 0.00010172 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66139 -0.00030 0.00000 0.00081 0.00085 2.66224 R2 2.81668 -0.00017 0.00000 -0.00173 -0.00175 2.81494 R3 2.30652 0.00008 0.00000 -0.00005 -0.00005 2.30647 R4 2.66430 -0.00024 0.00000 -0.00123 -0.00119 2.66311 R5 2.81058 0.00017 0.00000 0.00220 0.00219 2.81278 R6 2.30638 0.00015 0.00000 0.00004 0.00004 2.30642 R7 2.66534 -0.00089 0.00000 -0.00020 -0.00026 2.66509 R8 2.06321 0.00047 0.00000 0.00082 0.00082 2.06404 R9 4.11500 -0.00110 0.00000 -0.02018 -0.02018 4.09482 R10 2.06584 0.00009 0.00000 -0.00061 -0.00061 2.06523 R11 4.04909 -0.00064 0.00000 0.02257 0.02256 4.07165 R12 2.63891 -0.00341 0.00000 0.00031 0.00032 2.63922 R13 2.63795 -0.00054 0.00000 0.00074 0.00074 2.63869 R14 2.07974 -0.00003 0.00000 -0.00012 -0.00012 2.07963 R15 2.81727 -0.00015 0.00000 -0.00014 -0.00013 2.81713 R16 2.08299 -0.00025 0.00000 0.00008 0.00008 2.08307 R17 2.87699 -0.00043 0.00000 0.00017 0.00018 2.87717 R18 2.12267 -0.00001 0.00000 -0.00089 -0.00089 2.12179 R19 2.12718 -0.00004 0.00000 0.00049 0.00049 2.12768 R20 2.81476 0.00058 0.00000 0.00016 0.00017 2.81493 R21 2.12016 0.00003 0.00000 0.00070 0.00070 2.12086 R22 2.12893 -0.00001 0.00000 -0.00061 -0.00061 2.12831 R23 2.64344 -0.00350 0.00000 -0.00236 -0.00237 2.64107 R24 2.08325 -0.00010 0.00000 -0.00009 -0.00009 2.08316 R25 2.07911 -0.00001 0.00000 0.00027 0.00027 2.07938 A1 1.90298 0.00027 0.00000 -0.00015 -0.00020 1.90279 A2 2.02946 -0.00013 0.00000 -0.00076 -0.00074 2.02872 A3 2.35062 -0.00014 0.00000 0.00094 0.00096 2.35158 A4 1.88532 -0.00044 0.00000 -0.00012 -0.00011 1.88521 A5 1.90164 0.00026 0.00000 0.00062 0.00057 1.90222 A6 2.02736 -0.00013 0.00000 0.00061 0.00063 2.02799 A7 2.35413 -0.00013 0.00000 -0.00120 -0.00118 2.35295 A8 1.86991 -0.00018 0.00000 -0.00169 -0.00166 1.86825 A9 2.10590 -0.00007 0.00000 -0.00255 -0.00254 2.10336 A10 1.75042 0.00012 0.00000 -0.00083 -0.00078 1.74964 A11 2.20456 0.00012 0.00000 -0.00103 -0.00114 2.20342 A12 1.86796 -0.00015 0.00000 0.00751 0.00746 1.87542 A13 1.53670 0.00028 0.00000 0.00383 0.00384 1.54053 A14 1.86453 0.00009 0.00000 0.00151 0.00154 1.86608 A15 2.10296 -0.00007 0.00000 0.00078 0.00080 2.10376 A16 1.74401 -0.00024 0.00000 0.00192 0.00196 1.74597 A17 2.20091 -0.00007 0.00000 0.00137 0.00129 2.20220 A18 1.88805 -0.00011 0.00000 -0.00739 -0.00744 1.88061 A19 1.54612 0.00038 0.00000 -0.00153 -0.00151 1.54460 A20 2.06617 0.00034 0.00000 -0.00208 -0.00219 2.06398 A21 2.10397 -0.00017 0.00000 0.00149 0.00154 2.10551 A22 2.10184 -0.00018 0.00000 0.00007 0.00013 2.10196 A23 1.68873 -0.00039 0.00000 -0.00026 -0.00012 1.68862 A24 1.62777 0.00082 0.00000 0.01721 0.01711 1.64487 A25 1.71897 -0.00018 0.00000 -0.00256 -0.00256 1.71641 A26 2.10064 0.00017 0.00000 -0.00596 -0.00617 2.09447 A27 2.09553 -0.00021 0.00000 0.00129 0.00127 2.09679 A28 2.02707 -0.00004 0.00000 -0.00058 -0.00046 2.02661 A29 1.98211 -0.00049 0.00000 0.00246 0.00183 1.98394 A30 1.91564 0.00028 0.00000 0.00193 0.00212 1.91776 A31 1.88462 0.00016 0.00000 -0.00593 -0.00575 1.87887 A32 1.91632 0.00013 0.00000 0.00096 0.00113 1.91745 A33 1.90740 0.00002 0.00000 -0.00240 -0.00222 1.90518 A34 1.85303 -0.00006 0.00000 0.00289 0.00281 1.85584 A35 1.98138 -0.00033 0.00000 0.00141 0.00077 1.98215 A36 1.91878 0.00011 0.00000 -0.00119 -0.00100 1.91778 A37 1.90484 -0.00006 0.00000 0.00016 0.00033 1.90518 A38 1.92605 0.00016 0.00000 -0.00318 -0.00298 1.92308 A39 1.86781 0.00019 0.00000 0.00462 0.00480 1.87261 A40 1.86027 -0.00005 0.00000 -0.00183 -0.00192 1.85834 A41 1.68156 0.00041 0.00000 -0.01802 -0.01810 1.66345 A42 1.69263 -0.00031 0.00000 -0.00043 -0.00028 1.69235 A43 1.70918 -0.00004 0.00000 0.00270 0.00268 1.71186 A44 2.07880 -0.00004 0.00000 0.00850 0.00827 2.08707 A45 2.03648 -0.00036 0.00000 -0.00158 -0.00147 2.03501 A46 2.08937 0.00038 0.00000 -0.00041 -0.00043 2.08895 A47 2.05977 0.00025 0.00000 0.00273 0.00262 2.06239 A48 2.10337 -0.00007 0.00000 -0.00127 -0.00121 2.10216 A49 2.10807 -0.00019 0.00000 -0.00160 -0.00155 2.10652 D1 0.02717 -0.00015 0.00000 -0.00596 -0.00596 0.02121 D2 -3.10017 -0.00024 0.00000 -0.00741 -0.00741 -3.10758 D3 -0.02192 0.00012 0.00000 0.00400 0.00400 -0.01792 D4 -2.69559 0.00022 0.00000 -0.00329 -0.00327 -2.69886 D5 1.94278 -0.00007 0.00000 -0.00282 -0.00284 1.93993 D6 3.10170 0.00023 0.00000 0.00581 0.00581 3.10751 D7 0.42803 0.00033 0.00000 -0.00148 -0.00146 0.42657 D8 -1.21679 0.00004 0.00000 -0.00101 -0.00103 -1.21782 D9 -0.02214 0.00012 0.00000 0.00562 0.00562 -0.01652 D10 3.11027 0.00012 0.00000 0.00737 0.00738 3.11765 D11 0.00836 -0.00004 0.00000 -0.00310 -0.00310 0.00526 D12 2.70630 -0.00026 0.00000 -0.01390 -0.01391 2.69239 D13 -1.93868 0.00013 0.00000 -0.01044 -0.01041 -1.94909 D14 -3.12161 -0.00004 0.00000 -0.00534 -0.00534 -3.12695 D15 -0.42367 -0.00026 0.00000 -0.01614 -0.01615 -0.43982 D16 1.21454 0.00013 0.00000 -0.01268 -0.01265 1.20189 D17 0.00801 -0.00005 0.00000 -0.00052 -0.00052 0.00749 D18 2.64776 -0.00015 0.00000 0.00710 0.00711 2.65488 D19 -1.85580 0.00023 0.00000 -0.00028 -0.00032 -1.85612 D20 -2.65759 0.00026 0.00000 0.01158 0.01156 -2.64603 D21 -0.01783 0.00016 0.00000 0.01920 0.01920 0.00136 D22 1.76179 0.00054 0.00000 0.01182 0.01176 1.77355 D23 1.87300 -0.00005 0.00000 0.00096 0.00100 1.87400 D24 -1.77043 -0.00015 0.00000 0.00858 0.00864 -1.76179 D25 0.00919 0.00023 0.00000 0.00120 0.00120 0.01039 D26 0.94063 -0.00027 0.00000 -0.00289 -0.00290 0.93774 D27 3.05421 0.00000 0.00000 -0.00600 -0.00616 3.04805 D28 -1.18612 0.00009 0.00000 -0.00356 -0.00359 -1.18971 D29 -1.00791 -0.00008 0.00000 -0.00309 -0.00314 -1.01105 D30 1.10566 0.00019 0.00000 -0.00620 -0.00639 1.09927 D31 -3.13467 0.00028 0.00000 -0.00376 -0.00383 -3.13850 D32 3.04938 -0.00028 0.00000 -0.00481 -0.00480 3.04457 D33 -1.12024 -0.00002 0.00000 -0.00792 -0.00806 -1.12830 D34 0.92262 0.00007 0.00000 -0.00549 -0.00550 0.91712 D35 -3.05024 -0.00027 0.00000 -0.00831 -0.00815 -3.05838 D36 -0.94808 -0.00029 0.00000 -0.00340 -0.00338 -0.95146 D37 1.17099 0.00002 0.00000 -0.00331 -0.00328 1.16771 D38 -1.10386 -0.00030 0.00000 -0.00818 -0.00799 -1.11185 D39 0.99830 -0.00032 0.00000 -0.00327 -0.00322 0.99507 D40 3.11737 -0.00001 0.00000 -0.00318 -0.00312 3.11425 D41 1.12587 -0.00025 0.00000 -0.00896 -0.00882 1.11705 D42 -3.05516 -0.00027 0.00000 -0.00405 -0.00405 -3.05922 D43 -0.93609 0.00004 0.00000 -0.00396 -0.00395 -0.94004 D44 1.13035 0.00047 0.00000 0.01061 0.01059 1.14094 D45 -0.57671 -0.00029 0.00000 -0.00829 -0.00817 -0.58488 D46 2.94390 -0.00005 0.00000 0.00775 0.00781 2.95171 D47 -1.85165 0.00058 0.00000 0.01430 0.01424 -1.83741 D48 2.72447 -0.00018 0.00000 -0.00460 -0.00452 2.71995 D49 -0.03811 0.00006 0.00000 0.01144 0.01147 -0.02664 D50 0.01987 -0.00013 0.00000 -0.01052 -0.01053 0.00934 D51 -2.95733 -0.00005 0.00000 -0.00938 -0.00942 -2.96675 D52 3.00208 -0.00024 0.00000 -0.01407 -0.01404 2.98804 D53 0.02488 -0.00015 0.00000 -0.01293 -0.01293 0.01195 D54 -1.25773 0.00012 0.00000 0.03967 0.03970 -1.21803 D55 0.89459 0.00014 0.00000 0.04415 0.04412 0.93871 D56 2.90733 0.00030 0.00000 0.04534 0.04539 2.95272 D57 0.48388 0.00018 0.00000 0.04883 0.04882 0.53270 D58 2.63620 0.00020 0.00000 0.05331 0.05324 2.68944 D59 -1.63424 0.00036 0.00000 0.05449 0.05451 -1.57973 D60 -3.02246 -0.00009 0.00000 0.03384 0.03388 -2.98858 D61 -0.87014 -0.00006 0.00000 0.03832 0.03830 -0.83184 D62 1.14260 0.00010 0.00000 0.03951 0.03957 1.18217 D63 0.10695 -0.00024 0.00000 -0.06532 -0.06533 0.04162 D64 2.27390 -0.00020 0.00000 -0.06939 -0.06945 2.20445 D65 -1.97474 -0.00023 0.00000 -0.07219 -0.07214 -2.04688 D66 -2.04500 -0.00035 0.00000 -0.07033 -0.07029 -2.11529 D67 0.12195 -0.00030 0.00000 -0.07440 -0.07441 0.04755 D68 2.15650 -0.00034 0.00000 -0.07720 -0.07710 2.07940 D69 2.21229 -0.00036 0.00000 -0.07299 -0.07304 2.13925 D70 -1.90395 -0.00031 0.00000 -0.07706 -0.07715 -1.98110 D71 0.13060 -0.00034 0.00000 -0.07985 -0.07985 0.05075 D72 1.12941 0.00001 0.00000 0.04077 0.04072 1.17013 D73 -0.64465 0.00014 0.00000 0.04998 0.05000 -0.59465 D74 2.91303 0.00011 0.00000 0.03380 0.03378 2.94682 D75 -1.03359 -0.00001 0.00000 0.04376 0.04377 -0.98982 D76 -2.80765 0.00012 0.00000 0.05297 0.05305 -2.75461 D77 0.75003 0.00009 0.00000 0.03679 0.03683 0.78686 D78 -3.05104 -0.00014 0.00000 0.04499 0.04492 -3.00612 D79 1.45809 -0.00001 0.00000 0.05421 0.05420 1.51228 D80 -1.26742 -0.00004 0.00000 0.03803 0.03798 -1.22944 D81 -1.16572 -0.00007 0.00000 0.01042 0.01044 -1.15528 D82 1.81101 -0.00015 0.00000 0.00932 0.00937 1.82038 D83 0.60197 0.00021 0.00000 -0.00888 -0.00900 0.59297 D84 -2.70449 0.00014 0.00000 -0.00999 -0.01007 -2.71456 D85 -2.96847 0.00006 0.00000 0.00761 0.00756 -2.96091 D86 0.00826 -0.00001 0.00000 0.00650 0.00649 0.01475 Item Value Threshold Converged? Maximum Force 0.003495 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.098721 0.001800 NO RMS Displacement 0.021231 0.001200 NO Predicted change in Energy=-2.651230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103037 1.129912 -1.525608 2 8 0 -1.153140 -0.010647 -2.351027 3 6 0 -1.089812 -1.150111 -1.524218 4 6 0 -0.971659 -0.713559 -0.106132 5 6 0 -0.973160 0.696743 -0.106309 6 1 0 -1.317752 -1.359623 0.703689 7 1 0 -1.320031 1.341577 0.705014 8 8 0 -1.148699 -2.230078 -2.089758 9 8 0 -1.185345 2.208755 -2.090423 10 6 0 1.665688 -0.707485 -0.740001 11 6 0 1.049758 -1.361284 0.329446 12 6 0 1.070971 -0.749954 1.688931 13 6 0 1.095371 0.772312 1.674334 14 6 0 1.036510 1.355847 0.305057 15 6 0 1.654260 0.688705 -0.756346 16 1 0 2.010354 -1.272456 -1.619259 17 1 0 0.881005 -2.449871 0.289511 18 1 0 0.190210 -1.111672 2.283996 19 1 0 0.256415 1.173510 2.302641 20 1 0 0.860071 2.441962 0.238591 21 1 0 1.979116 1.238489 -1.652448 22 1 0 1.988788 -1.129157 2.219504 23 1 0 2.050855 1.131246 2.150427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408794 0.000000 3 C 2.280061 1.409256 0.000000 4 C 2.330355 2.359359 1.488457 0.000000 5 C 1.489601 2.360413 2.331296 1.410303 0.000000 6 H 3.348679 3.343369 2.249315 1.092240 2.236846 7 H 2.251124 3.346004 3.351265 2.236717 1.092874 8 O 3.407328 2.234760 1.220505 2.503187 3.539938 9 O 1.220530 2.234882 3.407593 3.538784 2.503579 10 C 3.414534 3.320659 2.898912 2.712457 3.055641 11 C 3.779128 3.723159 2.838736 2.166888 2.918485 12 C 4.312014 4.670600 3.892741 2.719543 3.081281 13 C 3.898782 4.676789 4.324519 3.106522 2.730425 14 C 2.824897 3.703600 3.761291 2.912775 2.154627 15 C 2.896397 3.303573 3.391283 3.047060 2.706649 16 H 3.933617 3.483582 3.104034 3.390327 3.881767 17 H 4.477267 4.130375 2.977097 2.569762 3.673661 18 H 4.605460 4.949776 4.017763 2.687219 3.215175 19 H 4.062696 5.004567 4.675081 3.297177 2.746307 20 H 2.947485 4.095660 4.451126 3.664885 2.554503 21 H 3.086672 3.443745 3.891037 3.861173 3.376384 22 H 5.356178 5.657962 4.847027 3.787552 4.185267 23 H 4.843581 5.642038 5.345221 4.198923 3.798200 6 7 8 9 10 6 H 0.000000 7 H 2.701201 0.000000 8 O 2.930804 4.538371 0.000000 9 O 4.534083 2.929950 4.438984 0.000000 10 C 3.377934 3.898876 3.472881 4.296101 0.000000 11 C 2.396907 3.614195 3.382390 4.857636 1.396618 12 C 2.654882 3.325580 4.625601 5.303624 2.501040 13 C 3.363103 2.664171 5.312116 4.630165 2.888611 14 C 3.615970 2.390284 4.834163 3.376746 2.396946 15 C 3.893611 3.377606 4.260734 3.486211 1.396332 16 H 4.059554 4.829790 3.334370 4.749033 1.100491 17 H 2.488919 4.403666 3.135112 5.624649 2.170606 18 H 2.198363 3.285185 4.708846 5.661530 3.388946 19 H 3.383993 2.250742 5.731659 4.738081 3.844719 20 H 4.405823 2.486211 5.593239 3.108443 3.394949 21 H 4.813617 4.056183 4.690993 3.338719 2.172006 22 H 3.644725 4.398464 5.442940 6.308110 3.006805 23 H 4.432268 3.673736 6.286081 5.442318 3.447298 11 12 13 14 15 11 C 0.000000 12 C 1.490763 0.000000 13 C 2.522506 1.522531 0.000000 14 C 2.717273 2.520058 1.489596 0.000000 15 C 2.397253 2.896436 2.495506 1.397594 0.000000 16 H 2.174416 3.478443 3.983217 3.399902 2.171997 17 H 1.102313 2.210019 3.513709 3.808926 3.397411 18 H 2.149742 1.122801 2.177245 3.274305 3.824719 19 H 3.308787 2.177120 1.122309 2.152241 3.398001 20 H 3.809058 3.512306 2.214600 1.102359 2.166691 21 H 3.398593 3.992924 3.473587 2.175799 1.100360 22 H 2.123201 1.125918 2.170481 3.278290 3.503172 23 H 3.245131 2.170729 1.126255 2.117719 2.966895 16 17 18 19 20 16 H 0.000000 17 H 2.511003 0.000000 18 H 4.309776 2.499189 0.000000 19 H 4.943718 4.191860 2.286216 0.000000 20 H 4.309485 4.892143 4.154601 2.496733 0.000000 21 H 2.511358 4.310575 4.921283 4.314470 2.505322 22 H 3.841497 2.587730 1.799819 2.882760 4.236852 23 H 4.471013 4.201899 2.917279 1.801381 2.605967 21 22 23 21 H 0.000000 22 H 4.538486 0.000000 23 H 3.805064 2.262309 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 -1.470781 -1.138159 -0.240562 2 8 0 -2.150906 0.004062 0.225766 3 6 0 -1.464273 1.141891 -0.243149 4 6 0 -0.277780 0.702618 -1.027227 5 6 0 -0.277129 -0.707670 -1.020809 6 1 0 0.142314 1.345079 -1.804243 7 1 0 0.145235 -1.356094 -1.792513 8 8 0 -1.945852 2.222872 0.055503 9 8 0 -1.963678 -2.216073 0.050724 10 6 0 0.859814 0.711003 1.435137 11 6 0 1.316339 1.359265 0.285405 12 6 0 2.396968 0.744876 -0.537480 13 6 0 2.402497 -0.777213 -0.501205 14 6 0 1.292303 -1.357834 0.304554 15 6 0 0.841608 -0.685184 1.443714 16 1 0 0.382875 1.279713 2.247650 17 1 0 1.179061 2.447099 0.171972 18 1 0 2.317444 1.100865 -1.599378 19 1 0 2.375903 -1.184000 -1.546860 20 1 0 1.132096 -2.444646 0.213080 21 1 0 0.340530 -1.231270 2.257042 22 1 0 3.381803 1.127352 -0.148246 23 1 0 3.368835 -1.132550 -0.044724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565258 0.8571018 0.6505063 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 468.5003060985 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) = -0.514279194337E-01 A.U. after 18 cycles Convg = 0.6224D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248012 -0.000477223 0.000304570 2 8 -0.000317671 0.000058538 -0.000158334 3 6 0.000039290 0.000574243 0.000035916 4 6 0.001669372 0.000328716 0.000137882 5 6 0.001238571 -0.000512630 -0.000082503 6 1 -0.000630536 -0.000076311 0.000187476 7 1 -0.000562785 -0.000186724 0.000035085 8 8 0.000019062 -0.000137347 -0.000070923 9 8 0.000353951 0.000111035 -0.000065891 10 6 -0.001229698 -0.000917188 0.002489963 11 6 0.000127762 0.002733719 -0.002115131 12 6 0.000068025 -0.000475833 0.000072140 13 6 0.000046437 0.000224782 0.000320387 14 6 0.000772595 -0.001878070 -0.003929732 15 6 -0.001303687 0.000443707 0.002712966 16 1 -0.000265254 0.000021089 -0.000071809 17 1 0.000087532 0.000221078 -0.000407371 18 1 0.000138659 -0.000045888 0.000257967 19 1 -0.000087075 0.000071788 -0.000070956 20 1 -0.000117317 -0.000092753 0.000364578 21 1 0.000036636 0.000012067 0.000037591 22 1 0.000176795 0.000120227 -0.000187375 23 1 -0.000012652 -0.000121023 0.000203507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929732 RMS 0.000908496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003230027 RMS 0.000423880 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.06383 -0.00349 0.00265 0.00804 0.01023 Eigenvalues --- 0.01135 0.01248 0.01386 0.01775 0.02181 Eigenvalues --- 0.02348 0.02517 0.02790 0.03058 0.03264 Eigenvalues --- 0.03474 0.03739 0.03870 0.03943 0.04055 Eigenvalues --- 0.04248 0.04282 0.04355 0.04617 0.05069 Eigenvalues --- 0.05981 0.07628 0.08074 0.08774 0.09806 Eigenvalues --- 0.10056 0.10125 0.11285 0.12101 0.14066 Eigenvalues --- 0.16271 0.16752 0.17092 0.22167 0.24093 Eigenvalues --- 0.29561 0.30935 0.31500 0.32967 0.33289 Eigenvalues --- 0.34104 0.35464 0.36717 0.36981 0.37759 Eigenvalues --- 0.40305 0.40613 0.41178 0.41654 0.44284 Eigenvalues --- 0.45014 0.49060 0.52528 0.60815 0.64592 Eigenvalues --- 0.83899 1.18850 1.196141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D18 D48 D83 1 0.54939 0.53909 0.14306 0.14066 -0.13845 D84 D45 D20 D73 D57 1 -0.13528 0.13184 -0.12978 0.12912 -0.12892 RFO step: Lambda0=5.743800284D-06 Lambda=-3.52554981D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03408854 RMS(Int)= 0.00043221 Iteration 2 RMS(Cart)= 0.00062289 RMS(Int)= 0.00014031 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66224 -0.00028 0.00000 -0.00137 -0.00136 2.66087 R2 2.81494 -0.00016 0.00000 0.00220 0.00217 2.81710 R3 2.30647 0.00010 0.00000 0.00010 0.00010 2.30657 R4 2.66311 -0.00020 0.00000 0.00110 0.00114 2.66424 R5 2.81278 0.00011 0.00000 -0.00113 -0.00112 2.81166 R6 2.30642 0.00015 0.00000 0.00025 0.00025 2.30667 R7 2.66509 -0.00099 0.00000 -0.00789 -0.00800 2.65708 R8 2.06404 0.00038 0.00000 0.00099 0.00099 2.06502 R9 4.09482 -0.00100 0.00000 0.02328 0.02323 4.11806 R10 2.06523 0.00009 0.00000 0.00172 0.00172 2.06695 R11 4.07165 -0.00080 0.00000 -0.01282 -0.01283 4.05883 R12 2.63922 -0.00321 0.00000 -0.01728 -0.01728 2.62195 R13 2.63869 -0.00068 0.00000 0.00250 0.00255 2.64123 R14 2.07963 -0.00004 0.00000 0.00067 0.00067 2.08030 R15 2.81713 -0.00023 0.00000 -0.00138 -0.00132 2.81582 R16 2.08307 -0.00022 0.00000 -0.00016 -0.00016 2.08291 R17 2.87717 -0.00035 0.00000 0.00121 0.00124 2.87841 R18 2.12179 0.00004 0.00000 -0.00002 -0.00002 2.12177 R19 2.12768 0.00002 0.00000 0.00031 0.00031 2.12798 R20 2.81493 0.00027 0.00000 0.00449 0.00446 2.81939 R21 2.12086 0.00005 0.00000 0.00014 0.00014 2.12100 R22 2.12831 0.00004 0.00000 0.00014 0.00014 2.12846 R23 2.64107 -0.00323 0.00000 -0.01590 -0.01586 2.62521 R24 2.08316 -0.00009 0.00000 0.00089 0.00089 2.08405 R25 2.07938 -0.00001 0.00000 0.00081 0.00081 2.08019 A1 1.90279 0.00023 0.00000 0.00077 0.00069 1.90348 A2 2.02872 -0.00010 0.00000 0.00064 0.00068 2.02940 A3 2.35158 -0.00013 0.00000 -0.00144 -0.00141 2.35018 A4 1.88521 -0.00043 0.00000 -0.00217 -0.00218 1.88303 A5 1.90222 0.00022 0.00000 -0.00001 -0.00002 1.90219 A6 2.02799 -0.00011 0.00000 -0.00049 -0.00049 2.02750 A7 2.35295 -0.00011 0.00000 0.00047 0.00047 2.35342 A8 1.86825 -0.00012 0.00000 0.00198 0.00190 1.87015 A9 2.10336 -0.00003 0.00000 0.00506 0.00499 2.10835 A10 1.74964 0.00004 0.00000 -0.02778 -0.02743 1.72221 A11 2.20342 0.00007 0.00000 0.00150 0.00151 2.20493 A12 1.87542 -0.00015 0.00000 -0.00013 -0.00083 1.87460 A13 1.54053 0.00025 0.00000 0.00803 0.00828 1.54881 A14 1.86608 0.00010 0.00000 -0.00044 -0.00037 1.86571 A15 2.10376 -0.00009 0.00000 -0.00545 -0.00556 2.09820 A16 1.74597 -0.00022 0.00000 0.01297 0.01319 1.75916 A17 2.20220 -0.00004 0.00000 -0.00070 -0.00072 2.20148 A18 1.88061 -0.00008 0.00000 -0.00096 -0.00157 1.87905 A19 1.54460 0.00031 0.00000 0.00168 0.00198 1.54659 A20 2.06398 0.00033 0.00000 0.00264 0.00256 2.06655 A21 2.10551 -0.00018 0.00000 0.00130 0.00134 2.10685 A22 2.10196 -0.00015 0.00000 -0.00466 -0.00464 2.09732 A23 1.68862 -0.00030 0.00000 0.00557 0.00542 1.69404 A24 1.64487 0.00060 0.00000 -0.00843 -0.00854 1.63633 A25 1.71641 -0.00016 0.00000 -0.00738 -0.00711 1.70931 A26 2.09447 0.00017 0.00000 0.00277 0.00278 2.09725 A27 2.09679 -0.00016 0.00000 -0.00848 -0.00848 2.08831 A28 2.02661 -0.00005 0.00000 0.00961 0.00957 2.03617 A29 1.98394 -0.00048 0.00000 -0.00628 -0.00636 1.97758 A30 1.91776 0.00021 0.00000 0.00498 0.00505 1.92280 A31 1.87887 0.00015 0.00000 -0.00015 -0.00016 1.87871 A32 1.91745 0.00015 0.00000 0.00064 0.00056 1.91801 A33 1.90518 0.00006 0.00000 0.00148 0.00161 1.90680 A34 1.85584 -0.00007 0.00000 -0.00035 -0.00037 1.85547 A35 1.98215 -0.00034 0.00000 0.00176 0.00157 1.98372 A36 1.91778 0.00015 0.00000 0.00196 0.00196 1.91975 A37 1.90518 -0.00002 0.00000 -0.00182 -0.00170 1.90348 A38 1.92308 0.00011 0.00000 -0.00254 -0.00251 1.92057 A39 1.87261 0.00017 0.00000 0.00096 0.00105 1.87366 A40 1.85834 -0.00006 0.00000 -0.00051 -0.00054 1.85780 A41 1.66345 0.00038 0.00000 0.00826 0.00808 1.67153 A42 1.69235 -0.00025 0.00000 -0.00760 -0.00771 1.68464 A43 1.71186 -0.00006 0.00000 0.00328 0.00357 1.71542 A44 2.08707 0.00001 0.00000 0.00418 0.00421 2.09128 A45 2.03501 -0.00035 0.00000 -0.01651 -0.01649 2.01852 A46 2.08895 0.00032 0.00000 0.01078 0.01076 2.09970 A47 2.06239 0.00022 0.00000 -0.00151 -0.00156 2.06083 A48 2.10216 -0.00009 0.00000 -0.00317 -0.00318 2.09898 A49 2.10652 -0.00014 0.00000 0.00333 0.00334 2.10986 D1 0.02121 -0.00012 0.00000 -0.00427 -0.00440 0.01681 D2 -3.10758 -0.00018 0.00000 -0.00205 -0.00224 -3.10982 D3 -0.01792 0.00011 0.00000 0.01094 0.01102 -0.00690 D4 -2.69886 0.00017 0.00000 0.02357 0.02352 -2.67534 D5 1.93993 -0.00004 0.00000 0.01495 0.01451 1.95445 D6 3.10751 0.00018 0.00000 0.00817 0.00833 3.11584 D7 0.42657 0.00024 0.00000 0.02079 0.02083 0.44740 D8 -1.21782 0.00003 0.00000 0.01217 0.01182 -1.20600 D9 -0.01652 0.00008 0.00000 -0.00374 -0.00359 -0.02011 D10 3.11765 0.00009 0.00000 -0.00763 -0.00742 3.11024 D11 0.00526 -0.00001 0.00000 0.01067 0.01058 0.01584 D12 2.69239 -0.00013 0.00000 0.02754 0.02760 2.71999 D13 -1.94909 0.00018 0.00000 0.02139 0.02180 -1.92729 D14 -3.12695 -0.00001 0.00000 0.01559 0.01543 -3.11152 D15 -0.43982 -0.00014 0.00000 0.03247 0.03245 -0.40737 D16 1.20189 0.00018 0.00000 0.02631 0.02665 1.22854 D17 0.00749 -0.00006 0.00000 -0.01280 -0.01278 -0.00530 D18 2.65488 -0.00014 0.00000 -0.02796 -0.02788 2.62700 D19 -1.85612 0.00018 0.00000 -0.02685 -0.02687 -1.88299 D20 -2.64603 0.00011 0.00000 -0.03213 -0.03220 -2.67823 D21 0.00136 0.00003 0.00000 -0.04729 -0.04730 -0.04594 D22 1.77355 0.00035 0.00000 -0.04619 -0.04628 1.72727 D23 1.87400 -0.00013 0.00000 -0.04335 -0.04321 1.83079 D24 -1.76179 -0.00021 0.00000 -0.05851 -0.05831 -1.82010 D25 0.01039 0.00011 0.00000 -0.05741 -0.05729 -0.04690 D26 0.93774 -0.00011 0.00000 0.04239 0.04245 0.98019 D27 3.04805 0.00013 0.00000 0.04456 0.04456 3.09261 D28 -1.18971 0.00017 0.00000 0.05151 0.05156 -1.13815 D29 -1.01105 0.00005 0.00000 0.05166 0.05167 -0.95938 D30 1.09927 0.00029 0.00000 0.05383 0.05377 1.15304 D31 -3.13850 0.00033 0.00000 0.06078 0.06078 -3.07772 D32 3.04457 -0.00009 0.00000 0.04708 0.04711 3.09168 D33 -1.12830 0.00015 0.00000 0.04925 0.04921 -1.07908 D34 0.91712 0.00019 0.00000 0.05620 0.05622 0.97334 D35 -3.05838 -0.00026 0.00000 0.04305 0.04314 -3.01525 D36 -0.95146 -0.00022 0.00000 0.04758 0.04761 -0.90386 D37 1.16771 0.00003 0.00000 0.05767 0.05769 1.22541 D38 -1.11185 -0.00027 0.00000 0.04763 0.04771 -1.06413 D39 0.99507 -0.00023 0.00000 0.05216 0.05218 1.04726 D40 3.11425 0.00003 0.00000 0.06225 0.06227 -3.10666 D41 1.11705 -0.00021 0.00000 0.04731 0.04736 1.16441 D42 -3.05922 -0.00017 0.00000 0.05184 0.05183 -3.00739 D43 -0.94004 0.00008 0.00000 0.06193 0.06192 -0.87812 D44 1.14094 0.00033 0.00000 -0.00798 -0.00825 1.13269 D45 -0.58488 -0.00023 0.00000 -0.00203 -0.00209 -0.58697 D46 2.95171 -0.00010 0.00000 -0.01548 -0.01553 2.93618 D47 -1.83741 0.00040 0.00000 -0.00261 -0.00278 -1.84019 D48 2.71995 -0.00016 0.00000 0.00334 0.00338 2.72333 D49 -0.02664 -0.00003 0.00000 -0.01011 -0.01006 -0.03670 D50 0.00934 -0.00009 0.00000 -0.00644 -0.00644 0.00290 D51 -2.96675 -0.00003 0.00000 0.00235 0.00244 -2.96431 D52 2.98804 -0.00016 0.00000 -0.01122 -0.01130 2.97674 D53 0.01195 -0.00010 0.00000 -0.00243 -0.00243 0.00952 D54 -1.21803 0.00001 0.00000 0.01545 0.01575 -1.20228 D55 0.93871 0.00003 0.00000 0.01555 0.01572 0.95442 D56 2.95272 0.00014 0.00000 0.01766 0.01785 2.97057 D57 0.53270 0.00005 0.00000 0.01740 0.01744 0.55014 D58 2.68944 0.00007 0.00000 0.01750 0.01741 2.70685 D59 -1.57973 0.00018 0.00000 0.01961 0.01954 -1.56019 D60 -2.98858 -0.00011 0.00000 0.02642 0.02659 -2.96199 D61 -0.83184 -0.00009 0.00000 0.02653 0.02656 -0.80528 D62 1.18217 0.00002 0.00000 0.02864 0.02869 1.21086 D63 0.04162 -0.00008 0.00000 -0.02629 -0.02623 0.01539 D64 2.20445 -0.00007 0.00000 -0.02683 -0.02686 2.17759 D65 -2.04688 -0.00006 0.00000 -0.02738 -0.02738 -2.07427 D66 -2.11529 -0.00013 0.00000 -0.02876 -0.02866 -2.14394 D67 0.04755 -0.00012 0.00000 -0.02930 -0.02930 0.01825 D68 2.07940 -0.00011 0.00000 -0.02985 -0.02981 2.04958 D69 2.13925 -0.00017 0.00000 -0.02955 -0.02946 2.10979 D70 -1.98110 -0.00016 0.00000 -0.03009 -0.03010 -2.01120 D71 0.05075 -0.00015 0.00000 -0.03064 -0.03062 0.02013 D72 1.17013 -0.00001 0.00000 0.01874 0.01852 1.18865 D73 -0.59465 0.00006 0.00000 0.02183 0.02182 -0.57283 D74 2.94682 0.00005 0.00000 0.02355 0.02343 2.97025 D75 -0.98982 -0.00004 0.00000 0.01683 0.01673 -0.97310 D76 -2.75461 0.00002 0.00000 0.01992 0.02002 -2.73458 D77 0.78686 0.00002 0.00000 0.02164 0.02163 0.80849 D78 -3.00612 -0.00012 0.00000 0.01822 0.01809 -2.98803 D79 1.51228 -0.00006 0.00000 0.02131 0.02139 1.53367 D80 -1.22944 -0.00007 0.00000 0.02303 0.02300 -1.20644 D81 -1.15528 -0.00010 0.00000 -0.01098 -0.01066 -1.16594 D82 1.82038 -0.00015 0.00000 -0.02044 -0.02024 1.80014 D83 0.59297 0.00020 0.00000 -0.00491 -0.00488 0.58808 D84 -2.71456 0.00014 0.00000 -0.01437 -0.01446 -2.72902 D85 -2.96091 0.00005 0.00000 -0.01300 -0.01289 -2.97379 D86 0.01475 -0.00001 0.00000 -0.02245 -0.02246 -0.00772 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.127376 0.001800 NO RMS Displacement 0.034084 0.001200 NO Predicted change in Energy=-3.032456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073305 1.110231 -1.558807 2 8 0 -1.141186 -0.051496 -2.351557 3 6 0 -1.105468 -1.166652 -1.489669 4 6 0 -0.982211 -0.689656 -0.085736 5 6 0 -0.966766 0.715774 -0.125147 6 1 0 -1.320119 -1.310298 0.747781 7 1 0 -1.328864 1.387029 0.658861 8 8 0 -1.190532 -2.261626 -2.022353 9 8 0 -1.128096 2.174477 -2.153952 10 6 0 1.659845 -0.685911 -0.746665 11 6 0 1.055595 -1.353170 0.309145 12 6 0 1.084836 -0.768399 1.679359 13 6 0 1.084234 0.754780 1.684692 14 6 0 1.033545 1.358243 0.321168 15 6 0 1.648248 0.711718 -0.743738 16 1 0 1.995590 -1.234487 -1.640086 17 1 0 0.878578 -2.438784 0.238332 18 1 0 0.219659 -1.152922 2.282909 19 1 0 0.230788 1.136025 2.306000 20 1 0 0.862090 2.447129 0.287055 21 1 0 1.965965 1.271003 -1.637045 22 1 0 2.016898 -1.141104 2.189664 23 1 0 2.027410 1.121257 2.179400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408073 0.000000 3 C 2.278159 1.409857 0.000000 4 C 2.327624 2.359336 1.487866 0.000000 5 C 1.490747 2.361361 2.329096 1.406068 0.000000 6 H 3.352645 3.349999 2.252308 1.092762 2.234241 7 H 2.249440 3.341735 3.344753 2.233207 1.093785 8 O 3.405589 2.235058 1.220638 2.502992 3.537566 9 O 1.220582 2.234765 3.406600 3.535826 2.503975 10 C 3.369838 3.289975 2.903467 2.723472 3.041396 11 C 3.753639 3.687755 2.817928 2.179183 2.925592 12 C 4.321174 4.660194 3.872826 2.719273 3.109355 13 C 3.911727 4.679090 4.308511 3.080748 2.735625 14 C 2.834543 3.722939 3.772214 2.902195 2.147838 15 C 2.868798 3.308855 3.415793 3.052234 2.687186 16 H 3.862955 3.427101 3.105444 3.402961 3.856697 17 H 4.431147 4.060309 2.922455 2.574297 3.672690 18 H 4.642456 4.954120 3.998561 2.696217 3.270835 19 H 4.078977 4.998535 4.636270 3.244207 2.742484 20 H 2.990026 4.149520 4.481901 3.657847 2.551904 21 H 3.044525 3.451654 3.923975 3.865551 3.345897 22 H 5.354334 5.637679 4.825693 3.791557 4.208158 23 H 4.856825 5.651984 5.339618 4.179482 3.800059 6 7 8 9 10 6 H 0.000000 7 H 2.698807 0.000000 8 O 2.931801 4.529981 0.000000 9 O 4.538787 2.927849 4.438494 0.000000 10 C 3.391668 3.899354 3.497843 4.234961 0.000000 11 C 2.416249 3.649197 3.362479 4.824899 1.387475 12 C 2.635395 3.393116 4.594530 5.315249 2.494601 13 C 3.305037 2.697241 5.292962 4.652434 2.884166 14 C 3.583692 2.386596 4.852016 3.386023 2.389787 15 C 3.889008 3.359542 4.305149 3.440415 1.397681 16 H 4.086757 4.817623 3.369349 4.652151 1.100845 17 H 2.523348 4.436946 3.069739 5.570632 2.157118 18 H 2.179978 3.389219 4.664026 5.707343 3.386820 19 H 3.289051 2.282232 5.683205 4.776622 3.831503 20 H 4.369504 2.462180 5.631962 3.161281 3.394249 21 H 4.811326 4.017530 4.753041 3.264456 2.171635 22 H 3.639140 4.464184 5.411494 6.304845 2.992777 23 H 4.378122 3.694218 6.281224 5.463006 3.458731 11 12 13 14 15 11 C 0.000000 12 C 1.490067 0.000000 13 C 2.517221 1.523188 0.000000 14 C 2.711529 2.523870 1.491957 0.000000 15 C 2.392397 2.894750 2.493439 1.389200 0.000000 16 H 2.167297 3.473532 3.980188 3.390323 2.170669 17 H 1.102229 2.215692 3.511852 3.801090 3.388586 18 H 2.152819 1.122792 2.178228 3.288888 3.831232 19 H 3.296032 2.179199 1.122383 2.152524 3.389709 20 H 3.805286 3.511089 2.206079 1.102830 2.166155 21 H 3.391565 3.991752 3.475324 2.170626 1.100791 22 H 2.122598 1.126081 2.172379 3.271848 3.489083 23 H 3.250395 2.170089 1.126331 2.120603 2.975940 16 17 18 19 20 16 H 0.000000 17 H 2.495295 0.000000 18 H 4.307026 2.503580 0.000000 19 H 4.930055 4.180209 2.289090 0.000000 20 H 4.307318 4.886183 4.166115 2.488709 0.000000 21 H 2.505667 4.296739 4.928593 4.310065 2.510771 22 H 3.830947 2.605272 1.799695 2.896384 4.222430 23 H 4.487652 4.214434 2.906986 1.801138 2.587833 21 22 23 21 H 0.000000 22 H 4.523776 0.000000 23 H 3.819876 2.262409 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 -1.469170 -1.131285 -0.239381 2 8 0 -2.146576 0.010721 0.229246 3 6 0 -1.458722 1.146845 -0.243805 4 6 0 -0.273856 0.704023 -1.027225 5 6 0 -0.280463 -0.702027 -1.029975 6 1 0 0.166019 1.350893 -1.790243 7 1 0 0.119177 -1.347370 -1.817494 8 8 0 -1.941598 2.229038 0.048850 9 8 0 -1.959657 -2.209415 0.055373 10 6 0 0.839355 0.642640 1.457588 11 6 0 1.288895 1.345892 0.349239 12 6 0 2.390290 0.795931 -0.490266 13 6 0 2.410184 -0.726423 -0.536548 14 6 0 1.313331 -1.363665 0.248800 15 6 0 0.849239 -0.754113 1.407654 16 1 0 0.338714 1.162971 2.288536 17 1 0 1.112377 2.431945 0.284129 18 1 0 2.326032 1.209046 -1.532316 19 1 0 2.375215 -1.078463 -1.601719 20 1 0 1.192048 -2.450293 0.104702 21 1 0 0.349235 -1.340868 2.193438 22 1 0 3.363516 1.167127 -0.062360 23 1 0 3.385817 -1.094650 -0.110907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585697 0.8597256 0.6520219 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 468.8206321640 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) = -0.513230224353E-01 A.U. after 14 cycles Convg = 0.8835D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449083 0.000690688 -0.000347850 2 8 -0.000221730 -0.000099035 0.000197433 3 6 -0.000142984 -0.000328720 -0.000283578 4 6 -0.000543295 -0.001049767 -0.000666730 5 6 -0.002070881 0.000765493 0.000491154 6 1 -0.000025295 -0.000046286 -0.000436759 7 1 0.000497254 -0.000165133 0.000152342 8 8 0.000258733 0.000096915 0.000071995 9 8 0.000305951 -0.000089389 0.000014241 10 6 0.001961208 0.000360958 -0.003724518 11 6 -0.000890940 -0.002722859 0.003290009 12 6 -0.000334639 0.000309236 0.000190268 13 6 -0.000210129 -0.000003034 0.000119450 14 6 0.000755865 0.002938371 0.004242633 15 6 0.001339200 -0.000255348 -0.002809112 16 1 -0.000145341 0.000017421 -0.000259918 17 1 -0.000189189 -0.000278407 0.000889798 18 1 0.000274599 -0.000082482 0.000052763 19 1 -0.000132170 -0.000172342 -0.000197317 20 1 -0.000210030 -0.000099478 -0.000747666 21 1 0.000234979 0.000056798 0.000088721 22 1 0.000072704 0.000201702 -0.000256862 23 1 -0.000134788 -0.000045302 -0.000070498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242633 RMS 0.001108976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004399071 RMS 0.000540815 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.06277 0.00055 0.00385 0.00799 0.01034 Eigenvalues --- 0.01130 0.01240 0.01381 0.01768 0.02190 Eigenvalues --- 0.02339 0.02511 0.02791 0.03060 0.03270 Eigenvalues --- 0.03463 0.03776 0.03863 0.03943 0.04052 Eigenvalues --- 0.04236 0.04268 0.04384 0.04621 0.05075 Eigenvalues --- 0.05983 0.07625 0.08074 0.08774 0.09805 Eigenvalues --- 0.10059 0.10101 0.11285 0.12097 0.14064 Eigenvalues --- 0.16268 0.16756 0.17088 0.22240 0.24089 Eigenvalues --- 0.29562 0.31012 0.31503 0.32984 0.33302 Eigenvalues --- 0.34360 0.35467 0.36718 0.36980 0.37823 Eigenvalues --- 0.40305 0.40616 0.41178 0.41674 0.44454 Eigenvalues --- 0.45015 0.49258 0.52552 0.60830 0.64650 Eigenvalues --- 0.83998 1.18850 1.196141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D18 D84 1 0.54315 0.54244 0.14089 0.13854 -0.13820 D83 D20 R7 D73 D45 1 -0.13807 -0.13531 -0.13114 0.12975 0.12954 RFO step: Lambda0=9.062086066D-06 Lambda=-3.53110054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02417362 RMS(Int)= 0.00023773 Iteration 2 RMS(Cart)= 0.00033918 RMS(Int)= 0.00009309 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66087 0.00042 0.00000 0.00156 0.00154 2.66241 R2 2.81710 0.00028 0.00000 -0.00268 -0.00269 2.81442 R3 2.30657 -0.00010 0.00000 -0.00001 -0.00001 2.30655 R4 2.66424 0.00029 0.00000 -0.00164 -0.00164 2.66261 R5 2.81166 0.00001 0.00000 0.00238 0.00240 2.81406 R6 2.30667 -0.00014 0.00000 -0.00012 -0.00012 2.30655 R7 2.65708 0.00137 0.00000 0.00455 0.00454 2.66162 R8 2.06502 -0.00030 0.00000 0.00033 0.00033 2.06535 R9 4.11806 0.00113 0.00000 -0.03015 -0.03016 4.08789 R10 2.06695 -0.00016 0.00000 -0.00153 -0.00153 2.06542 R11 4.05883 0.00164 0.00000 0.02541 0.02542 4.08424 R12 2.62195 0.00440 0.00000 0.01037 0.01035 2.63230 R13 2.64123 0.00118 0.00000 -0.00097 -0.00097 2.64027 R14 2.08030 0.00016 0.00000 -0.00040 -0.00040 2.07990 R15 2.81582 0.00036 0.00000 0.00070 0.00073 2.81655 R16 2.08291 0.00025 0.00000 0.00028 0.00028 2.08319 R17 2.87841 0.00049 0.00000 -0.00051 -0.00049 2.87792 R18 2.12177 -0.00015 0.00000 -0.00059 -0.00059 2.12118 R19 2.12798 -0.00012 0.00000 0.00005 0.00005 2.12803 R20 2.81939 0.00013 0.00000 -0.00254 -0.00255 2.81684 R21 2.12100 -0.00007 0.00000 0.00011 0.00011 2.12111 R22 2.12846 -0.00016 0.00000 -0.00038 -0.00038 2.12808 R23 2.62521 0.00360 0.00000 0.00718 0.00721 2.63242 R24 2.08405 -0.00004 0.00000 -0.00078 -0.00078 2.08327 R25 2.08019 0.00002 0.00000 -0.00029 -0.00029 2.07991 A1 1.90348 -0.00030 0.00000 -0.00056 -0.00060 1.90288 A2 2.02940 0.00013 0.00000 -0.00099 -0.00098 2.02841 A3 2.35018 0.00016 0.00000 0.00167 0.00167 2.35185 A4 1.88303 0.00056 0.00000 0.00125 0.00123 1.88426 A5 1.90219 -0.00026 0.00000 0.00047 0.00048 1.90267 A6 2.02750 0.00017 0.00000 0.00085 0.00084 2.02834 A7 2.35342 0.00009 0.00000 -0.00127 -0.00128 2.35213 A8 1.87015 0.00010 0.00000 -0.00238 -0.00245 1.86771 A9 2.10835 0.00007 0.00000 -0.00471 -0.00485 2.10350 A10 1.72221 0.00015 0.00000 0.02192 0.02213 1.74434 A11 2.20493 -0.00019 0.00000 -0.00301 -0.00304 2.20188 A12 1.87460 0.00014 0.00000 0.00311 0.00268 1.87728 A13 1.54881 -0.00020 0.00000 -0.00198 -0.00180 1.54701 A14 1.86571 -0.00010 0.00000 0.00144 0.00149 1.86720 A15 2.09820 0.00017 0.00000 0.00526 0.00518 2.10337 A16 1.75916 0.00009 0.00000 -0.01284 -0.01271 1.74645 A17 2.20148 -0.00004 0.00000 -0.00005 -0.00009 2.20139 A18 1.87905 0.00011 0.00000 -0.00089 -0.00127 1.87778 A19 1.54659 -0.00022 0.00000 0.00009 0.00029 1.54687 A20 2.06655 -0.00059 0.00000 -0.00318 -0.00322 2.06332 A21 2.10685 0.00037 0.00000 0.00034 0.00036 2.10722 A22 2.09732 0.00022 0.00000 0.00273 0.00274 2.10007 A23 1.69404 0.00016 0.00000 -0.00475 -0.00483 1.68921 A24 1.63633 -0.00029 0.00000 0.01695 0.01686 1.65320 A25 1.70931 0.00008 0.00000 0.00176 0.00198 1.71128 A26 2.09725 -0.00010 0.00000 -0.00349 -0.00347 2.09378 A27 2.08831 0.00015 0.00000 0.00544 0.00540 2.09371 A28 2.03617 -0.00003 0.00000 -0.00712 -0.00719 2.02898 A29 1.97758 0.00048 0.00000 0.00418 0.00416 1.98173 A30 1.92280 -0.00018 0.00000 -0.00167 -0.00166 1.92115 A31 1.87871 -0.00013 0.00000 -0.00292 -0.00291 1.87580 A32 1.91801 -0.00013 0.00000 0.00091 0.00084 1.91885 A33 1.90680 -0.00016 0.00000 -0.00287 -0.00277 1.90402 A34 1.85547 0.00009 0.00000 0.00214 0.00214 1.85761 A35 1.98372 0.00047 0.00000 -0.00157 -0.00164 1.98208 A36 1.91975 -0.00027 0.00000 -0.00075 -0.00081 1.91894 A37 1.90348 -0.00006 0.00000 0.00021 0.00031 1.90379 A38 1.92057 -0.00008 0.00000 0.00054 0.00056 1.92113 A39 1.87366 -0.00022 0.00000 0.00168 0.00170 1.87536 A40 1.85780 0.00015 0.00000 0.00004 0.00003 1.85784 A41 1.67153 -0.00047 0.00000 -0.01560 -0.01571 1.65582 A42 1.68464 0.00016 0.00000 0.00397 0.00391 1.68855 A43 1.71542 0.00004 0.00000 -0.00429 -0.00408 1.71135 A44 2.09128 0.00006 0.00000 0.00180 0.00181 2.09309 A45 2.01852 0.00045 0.00000 0.00972 0.00966 2.02818 A46 2.09970 -0.00040 0.00000 -0.00520 -0.00527 2.09444 A47 2.06083 -0.00020 0.00000 0.00227 0.00227 2.06310 A48 2.09898 0.00012 0.00000 0.00127 0.00125 2.10023 A49 2.10986 0.00009 0.00000 -0.00261 -0.00262 2.10724 D1 0.01681 -0.00001 0.00000 -0.00716 -0.00725 0.00956 D2 -3.10982 -0.00009 0.00000 -0.01400 -0.01413 -3.12395 D3 -0.00690 0.00002 0.00000 0.00136 0.00140 -0.00550 D4 -2.67534 -0.00003 0.00000 -0.01071 -0.01076 -2.68610 D5 1.95445 0.00014 0.00000 -0.00436 -0.00464 1.94981 D6 3.11584 0.00012 0.00000 0.00994 0.01005 3.12589 D7 0.44740 0.00007 0.00000 -0.00213 -0.00212 0.44528 D8 -1.20600 0.00024 0.00000 0.00422 0.00401 -1.20200 D9 -0.02011 0.00001 0.00000 0.01007 0.01018 -0.00993 D10 3.11024 0.00002 0.00000 0.01298 0.01313 3.12337 D11 0.01584 0.00000 0.00000 -0.00929 -0.00935 0.00649 D12 2.71999 -0.00011 0.00000 -0.03062 -0.03057 2.68942 D13 -1.92729 -0.00024 0.00000 -0.02055 -0.02029 -1.94758 D14 -3.11152 -0.00002 0.00000 -0.01299 -0.01310 -3.12462 D15 -0.40737 -0.00012 0.00000 -0.03433 -0.03432 -0.44169 D16 1.22854 -0.00025 0.00000 -0.02426 -0.02405 1.20450 D17 -0.00530 -0.00001 0.00000 0.00470 0.00471 -0.00059 D18 2.62700 0.00012 0.00000 0.01960 0.01964 2.64664 D19 -1.88299 -0.00011 0.00000 0.01897 0.01895 -1.86403 D20 -2.67823 0.00001 0.00000 0.02810 0.02805 -2.65018 D21 -0.04594 0.00013 0.00000 0.04299 0.04298 -0.00295 D22 1.72727 -0.00009 0.00000 0.04237 0.04229 1.76956 D23 1.83079 0.00025 0.00000 0.02962 0.02969 1.86049 D24 -1.82010 0.00038 0.00000 0.04451 0.04463 -1.77547 D25 -0.04690 0.00015 0.00000 0.04389 0.04394 -0.00296 D26 0.98019 -0.00024 0.00000 -0.03486 -0.03482 0.94536 D27 3.09261 -0.00038 0.00000 -0.03602 -0.03600 3.05661 D28 -1.13815 -0.00046 0.00000 -0.03977 -0.03972 -1.17786 D29 -0.95938 -0.00044 0.00000 -0.04182 -0.04186 -1.00124 D30 1.15304 -0.00058 0.00000 -0.04298 -0.04303 1.11001 D31 -3.07772 -0.00066 0.00000 -0.04673 -0.04675 -3.12447 D32 3.09168 -0.00019 0.00000 -0.03851 -0.03849 3.05319 D33 -1.07908 -0.00033 0.00000 -0.03967 -0.03966 -1.11875 D34 0.97334 -0.00040 0.00000 -0.04342 -0.04338 0.92996 D35 -3.01525 0.00023 0.00000 -0.03606 -0.03603 -3.05128 D36 -0.90386 0.00024 0.00000 -0.03651 -0.03650 -0.94036 D37 1.22541 -0.00013 0.00000 -0.04189 -0.04193 1.18348 D38 -1.06413 0.00020 0.00000 -0.04015 -0.04008 -1.10421 D39 1.04726 0.00020 0.00000 -0.04060 -0.04055 1.00671 D40 -3.10666 -0.00016 0.00000 -0.04599 -0.04598 3.13054 D41 1.16441 0.00010 0.00000 -0.04037 -0.04034 1.12407 D42 -3.00739 0.00010 0.00000 -0.04081 -0.04080 -3.04819 D43 -0.87812 -0.00026 0.00000 -0.04620 -0.04624 -0.92435 D44 1.13269 0.00003 0.00000 0.01630 0.01612 1.14881 D45 -0.58697 0.00030 0.00000 -0.00001 -0.00003 -0.58700 D46 2.93618 0.00026 0.00000 0.01690 0.01688 2.95306 D47 -1.84019 -0.00002 0.00000 0.01676 0.01663 -1.82356 D48 2.72333 0.00025 0.00000 0.00045 0.00048 2.72382 D49 -0.03670 0.00022 0.00000 0.01735 0.01740 -0.01931 D50 0.00290 -0.00005 0.00000 -0.00279 -0.00278 0.00012 D51 -2.96431 -0.00009 0.00000 -0.00847 -0.00841 -2.97273 D52 2.97674 0.00002 0.00000 -0.00348 -0.00352 2.97321 D53 0.00952 -0.00003 0.00000 -0.00916 -0.00916 0.00036 D54 -1.20228 0.00008 0.00000 0.00605 0.00627 -1.19602 D55 0.95442 0.00013 0.00000 0.00901 0.00912 0.96355 D56 2.97057 0.00007 0.00000 0.00905 0.00917 2.97974 D57 0.55014 0.00007 0.00000 0.01011 0.01014 0.56029 D58 2.70685 0.00012 0.00000 0.01307 0.01300 2.71985 D59 -1.56019 0.00006 0.00000 0.01311 0.01304 -1.54715 D60 -2.96199 0.00015 0.00000 -0.00367 -0.00352 -2.96551 D61 -0.80528 0.00019 0.00000 -0.00070 -0.00066 -0.80594 D62 1.21086 0.00013 0.00000 -0.00067 -0.00062 1.21025 D63 0.01539 -0.00013 0.00000 -0.01345 -0.01345 0.00194 D64 2.17759 -0.00010 0.00000 -0.01447 -0.01453 2.16306 D65 -2.07427 -0.00010 0.00000 -0.01472 -0.01477 -2.08903 D66 -2.14394 -0.00014 0.00000 -0.01499 -0.01493 -2.15888 D67 0.01825 -0.00011 0.00000 -0.01601 -0.01601 0.00224 D68 2.04958 -0.00012 0.00000 -0.01626 -0.01625 2.03334 D69 2.10979 -0.00009 0.00000 -0.01643 -0.01638 2.09340 D70 -2.01120 -0.00005 0.00000 -0.01746 -0.01746 -2.02866 D71 0.02013 -0.00006 0.00000 -0.01770 -0.01770 0.00243 D72 1.18865 -0.00004 0.00000 0.00526 0.00507 1.19373 D73 -0.57283 0.00004 0.00000 0.00963 0.00959 -0.56324 D74 2.97025 -0.00016 0.00000 -0.00558 -0.00574 2.96450 D75 -0.97310 0.00003 0.00000 0.00698 0.00690 -0.96620 D76 -2.73458 0.00011 0.00000 0.01135 0.01142 -2.72317 D77 0.80849 -0.00008 0.00000 -0.00386 -0.00392 0.80458 D78 -2.98803 0.00002 0.00000 0.00572 0.00562 -2.98241 D79 1.53367 0.00010 0.00000 0.01009 0.01014 1.54381 D80 -1.20644 -0.00009 0.00000 -0.00512 -0.00519 -1.21163 D81 -1.16594 0.00022 0.00000 0.01504 0.01524 -1.15070 D82 1.80014 0.00027 0.00000 0.02116 0.02130 1.82144 D83 0.58808 -0.00022 0.00000 -0.00048 -0.00045 0.58763 D84 -2.72902 -0.00017 0.00000 0.00564 0.00561 -2.72341 D85 -2.97379 0.00018 0.00000 0.01899 0.01898 -2.95481 D86 -0.00772 0.00023 0.00000 0.02511 0.02505 0.01733 Item Value Threshold Converged? Maximum Force 0.004399 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.095553 0.001800 NO RMS Displacement 0.024171 0.001200 NO Predicted change in Energy=-1.815180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092485 1.125361 -1.534348 2 8 0 -1.155661 -0.020642 -2.351447 3 6 0 -1.094582 -1.153706 -1.516166 4 6 0 -0.973463 -0.707094 -0.100756 5 6 0 -0.972663 0.701332 -0.111698 6 1 0 -1.323156 -1.345438 0.714563 7 1 0 -1.324153 1.352245 0.692887 8 8 0 -1.158104 -2.238047 -2.072918 9 8 0 -1.153376 2.200877 -2.108249 10 6 0 1.657025 -0.704742 -0.742885 11 6 0 1.045274 -1.357614 0.324744 12 6 0 1.083978 -0.754341 1.687099 13 6 0 1.084435 0.768561 1.678286 14 6 0 1.043438 1.356587 0.309180 15 6 0 1.656065 0.692403 -0.751026 16 1 0 1.986469 -1.265415 -1.630867 17 1 0 0.870185 -2.444985 0.277767 18 1 0 0.223989 -1.133382 2.300867 19 1 0 0.226107 1.155288 2.289506 20 1 0 0.867882 2.443392 0.251179 21 1 0 1.984391 1.243299 -1.645523 22 1 0 2.021574 -1.120048 2.192361 23 1 0 2.023566 1.139272 2.177056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408888 0.000000 3 C 2.279141 1.408992 0.000000 4 C 2.329645 2.360090 1.489134 0.000000 5 C 1.489325 2.360341 2.329927 1.408469 0.000000 6 H 3.348978 3.344182 2.250591 1.092938 2.234909 7 H 2.250716 3.343827 3.348494 2.234665 1.092974 8 O 3.406887 2.234831 1.220574 2.503464 3.538463 9 O 1.220575 2.234793 3.406941 3.538176 2.503499 10 C 3.396395 3.311596 2.893246 2.707730 3.048065 11 C 3.767147 3.713974 2.830108 2.163221 2.915786 12 C 4.318332 4.675912 3.894422 2.726118 3.095873 13 C 3.897089 4.677565 4.318304 3.094752 2.727676 14 C 2.830941 3.716414 3.768898 2.914570 2.161287 15 C 2.890600 3.312941 3.399943 3.048911 2.705370 16 H 3.899369 3.455673 3.085208 3.378484 3.864250 17 H 4.459059 4.110262 2.957348 2.561754 3.667026 18 H 4.641540 4.978519 4.038414 2.717242 3.258622 19 H 4.044928 4.983025 4.643148 3.258955 2.721931 20 H 2.961140 4.115805 4.462498 3.666056 2.560089 21 H 3.081142 3.457716 3.904156 3.865131 3.374984 22 H 5.350475 5.652407 4.844041 3.794623 4.194231 23 H 4.846079 5.653338 5.349812 4.192812 3.795731 6 7 8 9 10 6 H 0.000000 7 H 2.697770 0.000000 8 O 2.931559 4.535134 0.000000 9 O 4.535795 2.931843 4.439067 0.000000 10 C 3.378775 3.896160 3.470585 4.266755 0.000000 11 C 2.400326 3.618432 3.373250 4.839047 1.392951 12 C 2.662615 3.350412 4.622341 5.305067 2.497131 13 C 3.345780 2.667020 5.304733 4.625707 2.891461 14 C 3.614698 2.398487 4.841752 3.373837 2.394244 15 C 3.895703 3.376681 4.272526 3.465617 1.397169 16 H 4.057223 4.817904 3.321108 4.701244 1.100636 17 H 2.492095 4.405270 3.111671 5.601063 2.165477 18 H 2.225980 3.340761 4.718099 5.696904 3.391423 19 H 3.336809 2.234120 5.697500 4.726148 3.834402 20 H 4.401205 2.488117 5.605525 3.116279 3.394357 21 H 4.817824 4.052962 4.709321 3.313103 2.171817 22 H 3.663592 4.422052 5.436255 6.293179 2.986812 23 H 4.417377 3.668152 6.292184 5.439099 3.472866 11 12 13 14 15 11 C 0.000000 12 C 1.490452 0.000000 13 C 2.520760 1.522928 0.000000 14 C 2.714246 2.521175 1.490606 0.000000 15 C 2.394351 2.892198 2.496822 1.393014 0.000000 16 H 2.172271 3.476289 3.987633 3.395288 2.171713 17 H 1.102379 2.211380 3.512013 3.805648 3.393998 18 H 2.151709 1.122481 2.178384 3.292151 3.833847 19 H 3.293328 2.178422 1.122442 2.151801 3.391737 20 H 3.805854 3.511988 2.211015 1.102419 2.166012 21 H 3.395385 3.988443 3.476061 2.172346 1.100640 22 H 2.120753 1.126107 2.170103 3.261418 3.475933 23 H 3.259226 2.169943 1.126129 2.120575 2.984697 16 17 18 19 20 16 H 0.000000 17 H 2.506064 0.000000 18 H 4.310719 2.496158 0.000000 19 H 4.932343 4.174195 2.288699 0.000000 20 H 4.306806 4.888449 4.172424 2.495168 0.000000 21 H 2.508757 4.306267 4.931695 4.310889 2.506850 22 H 3.826152 2.597465 1.800906 2.900051 4.218684 23 H 4.503796 4.217166 2.901510 1.801044 2.597178 21 22 23 21 H 0.000000 22 H 4.507344 0.000000 23 H 3.824195 2.259373 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 -1.466439 -1.139385 -0.243364 2 8 0 -2.154296 -0.000018 0.218870 3 6 0 -1.466804 1.139755 -0.243220 4 6 0 -0.277061 0.704577 -1.025941 5 6 0 -0.276912 -0.703891 -1.026601 6 1 0 0.143597 1.349843 -1.801307 7 1 0 0.141756 -1.347925 -1.804116 8 8 0 -1.949934 2.219582 0.057381 9 8 0 -1.948762 -2.219485 0.057557 10 6 0 0.845234 0.694707 1.438234 11 6 0 1.301996 1.356782 0.300985 12 6 0 2.399996 0.764589 -0.514583 13 6 0 2.402277 -0.758335 -0.517485 14 6 0 1.304535 -1.357453 0.293643 15 6 0 0.846429 -0.702457 1.434523 16 1 0 0.347928 1.247844 2.249484 17 1 0 1.150424 2.443887 0.198669 18 1 0 2.348197 1.149362 -1.567783 19 1 0 2.353991 -1.139325 -1.572184 20 1 0 1.156752 -2.444540 0.185342 21 1 0 0.349827 -1.260903 2.242565 22 1 0 3.374752 1.133581 -0.088189 23 1 0 3.377197 -1.125790 -0.090082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577155 0.8583167 0.6511343 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 468.6410552107 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) = -0.515038895056E-01 A.U. after 14 cycles Convg = 0.9827D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018334 0.000091759 -0.000005918 2 8 -0.000014371 0.000001135 0.000004435 3 6 -0.000022767 -0.000014860 0.000002365 4 6 0.000034598 -0.000082494 -0.000043838 5 6 -0.000057995 -0.000023601 0.000001168 6 1 -0.000020922 0.000010183 -0.000041606 7 1 0.000012981 0.000009113 -0.000014703 8 8 0.000021790 0.000003587 0.000005200 9 8 0.000001215 -0.000002887 -0.000000240 10 6 0.000044016 -0.000057913 -0.000012943 11 6 -0.000098484 -0.000111672 0.000021363 12 6 0.000038037 0.000023687 0.000029128 13 6 0.000021072 0.000014210 0.000003282 14 6 -0.000021760 0.000111468 0.000141636 15 6 0.000039151 0.000062291 -0.000039933 16 1 -0.000011291 -0.000007782 -0.000000221 17 1 -0.000003395 -0.000003975 0.000006360 18 1 0.000039237 -0.000001376 0.000024680 19 1 0.000008308 -0.000011612 -0.000001121 20 1 0.000013130 -0.000024402 -0.000074156 21 1 0.000000772 -0.000000069 0.000006019 22 1 0.000007160 0.000015758 -0.000012832 23 1 -0.000012145 -0.000000544 0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141636 RMS 0.000039557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081975 RMS 0.000020604 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 37 38 39 40 41 42 43 Eigenvalues --- -0.06350 0.00036 0.00402 0.00821 0.01029 Eigenvalues --- 0.01129 0.01202 0.01391 0.01778 0.02189 Eigenvalues --- 0.02344 0.02507 0.02743 0.03055 0.03290 Eigenvalues --- 0.03472 0.03802 0.03870 0.03944 0.04064 Eigenvalues --- 0.04247 0.04277 0.04406 0.04642 0.04999 Eigenvalues --- 0.05974 0.07628 0.08084 0.08774 0.09804 Eigenvalues --- 0.10058 0.10115 0.11251 0.12102 0.14063 Eigenvalues --- 0.16283 0.16751 0.17086 0.21085 0.23942 Eigenvalues --- 0.29564 0.30999 0.31503 0.32986 0.33297 Eigenvalues --- 0.34233 0.35478 0.36718 0.36980 0.37827 Eigenvalues --- 0.40305 0.40606 0.41183 0.41608 0.44502 Eigenvalues --- 0.45017 0.49362 0.52588 0.60856 0.64595 Eigenvalues --- 0.84018 1.18850 1.196131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 D18 D84 1 0.55072 0.54947 -0.13732 0.13481 -0.13452 D48 D20 D73 R7 D45 1 0.13438 -0.13365 0.12943 -0.12913 0.12725 RFO step: Lambda0=1.074802823D-09 Lambda=-1.70288635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222774 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 0.00003 0.00000 0.00015 0.00015 2.66257 R2 2.81442 0.00001 0.00000 -0.00023 -0.00023 2.81419 R3 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R4 2.66261 0.00003 0.00000 -0.00008 -0.00008 2.66253 R5 2.81406 -0.00001 0.00000 0.00026 0.00026 2.81431 R6 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R7 2.66162 0.00007 0.00000 0.00000 -0.00001 2.66161 R8 2.06535 -0.00003 0.00000 0.00000 0.00000 2.06535 R9 4.08789 0.00003 0.00000 -0.00206 -0.00206 4.08584 R10 2.06542 -0.00001 0.00000 -0.00009 -0.00009 2.06534 R11 4.08424 0.00006 0.00000 0.00219 0.00219 4.08643 R12 2.63230 0.00004 0.00000 0.00001 0.00001 2.63231 R13 2.64027 0.00008 0.00000 0.00009 0.00009 2.64035 R14 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R15 2.81655 0.00007 0.00000 0.00023 0.00023 2.81677 R16 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08319 R17 2.87792 0.00003 0.00000 0.00014 0.00014 2.87806 R18 2.12118 -0.00002 0.00000 -0.00007 -0.00007 2.12111 R19 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R20 2.81684 0.00002 0.00000 -0.00015 -0.00015 2.81669 R21 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12109 R22 2.12808 -0.00001 0.00000 -0.00002 -0.00002 2.12806 R23 2.63242 0.00005 0.00000 -0.00008 -0.00008 2.63234 R24 2.08327 -0.00002 0.00000 -0.00010 -0.00010 2.08317 R25 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 A1 1.90288 -0.00003 0.00000 -0.00021 -0.00021 1.90268 A2 2.02841 0.00001 0.00000 -0.00002 -0.00002 2.02839 A3 2.35185 0.00002 0.00000 0.00023 0.00023 2.35208 A4 1.88426 0.00003 0.00000 0.00007 0.00007 1.88433 A5 1.90267 -0.00001 0.00000 0.00008 0.00008 1.90276 A6 2.02834 0.00001 0.00000 0.00006 0.00006 2.02840 A7 2.35213 0.00000 0.00000 -0.00014 -0.00014 2.35200 A8 1.86771 0.00000 0.00000 -0.00032 -0.00032 1.86738 A9 2.10350 0.00000 0.00000 -0.00038 -0.00038 2.10312 A10 1.74434 0.00001 0.00000 0.00178 0.00178 1.74612 A11 2.20188 -0.00001 0.00000 -0.00004 -0.00004 2.20184 A12 1.87728 0.00001 0.00000 0.00019 0.00019 1.87746 A13 1.54701 0.00000 0.00000 -0.00032 -0.00032 1.54669 A14 1.86720 0.00001 0.00000 0.00039 0.00039 1.86758 A15 2.10337 -0.00002 0.00000 -0.00014 -0.00015 2.10323 A16 1.74645 0.00000 0.00000 -0.00125 -0.00125 1.74519 A17 2.20139 0.00001 0.00000 0.00046 0.00046 2.20185 A18 1.87778 0.00000 0.00000 -0.00009 -0.00009 1.87769 A19 1.54687 -0.00001 0.00000 -0.00019 -0.00019 1.54668 A20 2.06332 0.00001 0.00000 0.00001 0.00001 2.06334 A21 2.10722 -0.00002 0.00000 -0.00012 -0.00012 2.10710 A22 2.10007 0.00000 0.00000 0.00004 0.00004 2.10010 A23 1.68921 -0.00003 0.00000 -0.00047 -0.00047 1.68874 A24 1.65320 0.00005 0.00000 0.00153 0.00152 1.65472 A25 1.71128 0.00000 0.00000 -0.00016 -0.00015 1.71113 A26 2.09378 -0.00004 0.00000 -0.00049 -0.00049 2.09329 A27 2.09371 0.00001 0.00000 0.00000 0.00000 2.09371 A28 2.02898 0.00002 0.00000 0.00016 0.00016 2.02914 A29 1.98173 0.00001 0.00000 0.00024 0.00023 1.98197 A30 1.92115 0.00001 0.00000 0.00008 0.00008 1.92123 A31 1.87580 0.00000 0.00000 -0.00027 -0.00027 1.87553 A32 1.91885 -0.00002 0.00000 0.00001 0.00001 1.91886 A33 1.90402 0.00000 0.00000 -0.00023 -0.00022 1.90380 A34 1.85761 0.00000 0.00000 0.00015 0.00015 1.85776 A35 1.98208 0.00002 0.00000 -0.00015 -0.00015 1.98194 A36 1.91894 -0.00002 0.00000 0.00000 0.00000 1.91894 A37 1.90379 0.00001 0.00000 -0.00003 -0.00003 1.90376 A38 1.92113 0.00001 0.00000 0.00013 0.00013 1.92126 A39 1.87536 -0.00001 0.00000 0.00014 0.00014 1.87550 A40 1.85784 0.00000 0.00000 -0.00010 -0.00010 1.85774 A41 1.65582 0.00004 0.00000 -0.00111 -0.00111 1.65471 A42 1.68855 -0.00003 0.00000 0.00024 0.00024 1.68879 A43 1.71135 0.00000 0.00000 -0.00038 -0.00038 1.71097 A44 2.09309 -0.00002 0.00000 0.00009 0.00009 2.09317 A45 2.02818 0.00004 0.00000 0.00101 0.00101 2.02919 A46 2.09444 -0.00002 0.00000 -0.00061 -0.00061 2.09382 A47 2.06310 0.00000 0.00000 0.00013 0.00013 2.06323 A48 2.10023 0.00000 0.00000 -0.00011 -0.00011 2.10013 A49 2.10724 0.00000 0.00000 -0.00004 -0.00004 2.10720 D1 0.00956 0.00000 0.00000 -0.00047 -0.00047 0.00909 D2 -3.12395 0.00000 0.00000 -0.00053 -0.00053 -3.12448 D3 -0.00550 0.00000 0.00000 -0.00016 -0.00016 -0.00566 D4 -2.68610 0.00000 0.00000 -0.00165 -0.00165 -2.68775 D5 1.94981 0.00001 0.00000 -0.00063 -0.00064 1.94917 D6 3.12589 0.00000 0.00000 -0.00009 -0.00009 3.12580 D7 0.44528 0.00000 0.00000 -0.00158 -0.00158 0.44370 D8 -1.20200 0.00001 0.00000 -0.00056 -0.00057 -1.20256 D9 -0.00993 0.00000 0.00000 0.00090 0.00090 -0.00903 D10 3.12337 0.00000 0.00000 0.00115 0.00116 3.12452 D11 0.00649 0.00000 0.00000 -0.00101 -0.00101 0.00549 D12 2.68942 -0.00002 0.00000 -0.00244 -0.00244 2.68698 D13 -1.94758 -0.00001 0.00000 -0.00182 -0.00182 -1.94940 D14 -3.12462 0.00000 0.00000 -0.00133 -0.00133 -3.12594 D15 -0.44169 -0.00002 0.00000 -0.00276 -0.00276 -0.44445 D16 1.20450 -0.00001 0.00000 -0.00214 -0.00214 1.20236 D17 -0.00059 0.00000 0.00000 0.00069 0.00069 0.00010 D18 2.64664 -0.00001 0.00000 0.00208 0.00208 2.64872 D19 -1.86403 -0.00001 0.00000 0.00198 0.00198 -1.86206 D20 -2.65018 0.00001 0.00000 0.00235 0.00235 -2.64783 D21 -0.00295 0.00001 0.00000 0.00374 0.00374 0.00079 D22 1.76956 0.00000 0.00000 0.00364 0.00364 1.77320 D23 1.86049 0.00002 0.00000 0.00264 0.00264 1.86312 D24 -1.77547 0.00001 0.00000 0.00403 0.00403 -1.77144 D25 -0.00296 0.00001 0.00000 0.00392 0.00392 0.00097 D26 0.94536 -0.00001 0.00000 -0.00307 -0.00307 0.94229 D27 3.05661 -0.00005 0.00000 -0.00336 -0.00336 3.05325 D28 -1.17786 -0.00001 0.00000 -0.00292 -0.00292 -1.18079 D29 -1.00124 -0.00001 0.00000 -0.00350 -0.00350 -1.00474 D30 1.11001 -0.00005 0.00000 -0.00380 -0.00380 1.10622 D31 -3.12447 -0.00001 0.00000 -0.00335 -0.00335 -3.12782 D32 3.05319 -0.00001 0.00000 -0.00338 -0.00338 3.04981 D33 -1.11875 -0.00004 0.00000 -0.00367 -0.00367 -1.12242 D34 0.92996 -0.00001 0.00000 -0.00323 -0.00323 0.92673 D35 -3.05128 0.00000 0.00000 -0.00340 -0.00340 -3.05468 D36 -0.94036 -0.00002 0.00000 -0.00348 -0.00348 -0.94383 D37 1.18348 -0.00004 0.00000 -0.00414 -0.00414 1.17934 D38 -1.10421 0.00002 0.00000 -0.00352 -0.00351 -1.10773 D39 1.00671 0.00000 0.00000 -0.00360 -0.00360 1.00312 D40 3.13054 -0.00003 0.00000 -0.00426 -0.00426 3.12629 D41 1.12407 0.00002 0.00000 -0.00312 -0.00312 1.12096 D42 -3.04819 0.00001 0.00000 -0.00320 -0.00320 -3.05138 D43 -0.92435 -0.00002 0.00000 -0.00386 -0.00386 -0.92821 D44 1.14881 0.00001 0.00000 0.00090 0.00090 1.14971 D45 -0.58700 -0.00002 0.00000 -0.00050 -0.00050 -0.58750 D46 2.95306 0.00000 0.00000 0.00043 0.00042 2.95349 D47 -1.82356 0.00002 0.00000 0.00135 0.00135 -1.82221 D48 2.72382 -0.00001 0.00000 -0.00006 -0.00005 2.72376 D49 -0.01931 0.00000 0.00000 0.00087 0.00087 -0.01843 D50 0.00012 0.00000 0.00000 0.00036 0.00036 0.00048 D51 -2.97273 0.00001 0.00000 0.00044 0.00044 -2.97229 D52 2.97321 -0.00001 0.00000 -0.00011 -0.00011 2.97310 D53 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D54 -1.19602 0.00004 0.00000 0.00051 0.00051 -1.19551 D55 0.96355 0.00003 0.00000 0.00076 0.00076 0.96431 D56 2.97974 0.00003 0.00000 0.00083 0.00083 2.98057 D57 0.56029 0.00003 0.00000 0.00079 0.00079 0.56107 D58 2.71985 0.00002 0.00000 0.00104 0.00104 2.72089 D59 -1.54715 0.00002 0.00000 0.00111 0.00111 -1.54604 D60 -2.96551 0.00001 0.00000 -0.00014 -0.00014 -2.96565 D61 -0.80594 0.00000 0.00000 0.00011 0.00011 -0.80583 D62 1.21025 0.00000 0.00000 0.00018 0.00018 1.21043 D63 0.00194 -0.00001 0.00000 -0.00080 -0.00080 0.00114 D64 2.16306 0.00000 0.00000 -0.00073 -0.00073 2.16233 D65 -2.08903 -0.00001 0.00000 -0.00087 -0.00087 -2.08990 D66 -2.15888 -0.00002 0.00000 -0.00109 -0.00109 -2.15997 D67 0.00224 -0.00001 0.00000 -0.00102 -0.00102 0.00122 D68 2.03334 -0.00002 0.00000 -0.00115 -0.00115 2.03218 D69 2.09340 -0.00001 0.00000 -0.00115 -0.00115 2.09226 D70 -2.02866 0.00000 0.00000 -0.00108 -0.00108 -2.02974 D71 0.00243 0.00000 0.00000 -0.00121 -0.00121 0.00122 D72 1.19373 -0.00003 0.00000 0.00018 0.00018 1.19390 D73 -0.56324 -0.00001 0.00000 0.00055 0.00055 -0.56269 D74 2.96450 0.00000 0.00000 -0.00064 -0.00064 2.96386 D75 -0.96620 -0.00002 0.00000 0.00018 0.00018 -0.96603 D76 -2.72317 -0.00001 0.00000 0.00055 0.00055 -2.72262 D77 0.80458 0.00001 0.00000 -0.00064 -0.00064 0.80394 D78 -2.98241 -0.00002 0.00000 0.00014 0.00014 -2.98226 D79 1.54381 0.00000 0.00000 0.00051 0.00051 1.54433 D80 -1.21163 0.00001 0.00000 -0.00067 -0.00067 -1.21230 D81 -1.15070 -0.00001 0.00000 0.00092 0.00092 -1.14979 D82 1.82144 -0.00001 0.00000 0.00082 0.00083 1.82226 D83 0.58763 0.00002 0.00000 -0.00022 -0.00022 0.58741 D84 -2.72341 0.00001 0.00000 -0.00031 -0.00031 -2.72373 D85 -2.95481 0.00002 0.00000 0.00137 0.00137 -2.95344 D86 0.01733 0.00001 0.00000 0.00128 0.00128 0.01862 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008932 0.001800 NO RMS Displacement 0.002228 0.001200 NO Predicted change in Energy=-8.508492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094127 1.126837 -1.532185 2 8 0 -1.156525 -0.017691 -2.351548 3 6 0 -1.093305 -1.152352 -1.518671 4 6 0 -0.972825 -0.708561 -0.102177 5 6 0 -0.973252 0.699880 -0.110628 6 1 0 -1.323472 -1.348619 0.711385 7 1 0 -1.323647 1.349442 0.695464 8 8 0 -1.154647 -2.235669 -2.077644 9 8 0 -1.156297 2.203396 -2.103974 10 6 0 1.656771 -0.706548 -0.741851 11 6 0 1.044439 -1.358102 0.326257 12 6 0 1.083933 -0.753181 1.687990 13 6 0 1.084653 0.769786 1.677737 14 6 0 1.044170 1.356294 0.308052 15 6 0 1.656392 0.690635 -0.751410 16 1 0 1.985820 -1.268290 -1.629296 17 1 0 0.869285 -2.445512 0.280485 18 1 0 0.224394 -1.131489 2.302770 19 1 0 0.226258 1.157239 2.288388 20 1 0 0.868250 2.442854 0.247684 21 1 0 1.984834 1.240381 -1.646561 22 1 0 2.021966 -1.118341 2.192844 23 1 0 2.023669 1.140772 2.176502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408969 0.000000 3 C 2.279229 1.408949 0.000000 4 C 2.329876 2.360237 1.489269 0.000000 5 C 1.489203 2.360131 2.329756 1.408466 0.000000 6 H 3.348744 3.343771 2.250478 1.092937 2.234884 7 H 2.250478 3.343840 3.348795 2.234879 1.092928 8 O 3.406998 2.234827 1.220569 2.503515 3.538290 9 O 1.220569 2.234842 3.406992 3.538410 2.503497 10 C 3.399024 3.313651 2.892250 2.706281 3.048524 11 C 3.768580 3.716394 2.831262 2.162132 2.915002 12 C 4.318326 4.677442 3.896457 2.727075 3.094903 13 C 3.895917 4.677407 4.319160 3.096259 2.727290 14 C 2.830448 3.715423 3.768159 2.915507 2.162445 15 C 2.892272 3.312804 3.397959 3.048284 2.706606 16 H 3.902837 3.458320 3.083292 3.376236 3.864732 17 H 4.461214 4.114100 2.959896 2.560625 3.666252 18 H 4.641703 4.980980 4.042299 2.719554 3.257723 19 H 4.042414 4.982123 4.644261 3.260952 2.720897 20 H 2.958169 4.112178 4.460182 3.666522 2.560758 21 H 3.083176 3.456571 3.900829 3.864096 3.376611 22 H 5.350392 5.653825 4.845762 3.795235 4.193237 23 H 4.845122 5.653221 5.350538 4.194209 3.795640 6 7 8 9 10 6 H 0.000000 7 H 2.698108 0.000000 8 O 2.931560 4.535605 0.000000 9 O 4.535527 2.931569 4.439143 0.000000 10 C 3.377276 3.895621 3.467942 4.270422 0.000000 11 C 2.399045 3.615930 3.374143 4.840819 1.392956 12 C 2.665314 3.347025 4.624825 5.304618 2.496886 13 C 3.349708 2.664728 5.305668 4.623682 2.891589 14 C 3.617314 2.399312 4.840303 3.373056 2.394345 15 C 3.895884 3.377589 4.268968 3.468298 1.397215 16 H 4.054214 4.817635 3.316530 4.706466 1.100630 17 H 2.489384 4.402594 3.114660 5.603657 2.165479 18 H 2.230592 3.336897 4.723240 5.696240 3.391458 19 H 3.341844 2.230820 5.699206 4.722155 3.834372 20 H 4.403854 2.490075 5.602486 3.112303 3.394065 21 H 4.817438 4.054999 4.703732 3.317126 2.171787 22 H 3.666020 4.418736 5.438414 6.292689 2.985862 23 H 4.421197 3.666271 6.292837 5.437263 3.473325 11 12 13 14 15 11 C 0.000000 12 C 1.490573 0.000000 13 C 2.521116 1.523002 0.000000 14 C 2.714457 2.521050 1.490526 0.000000 15 C 2.394405 2.891883 2.496779 1.392974 0.000000 16 H 2.172199 3.476078 3.987771 3.395358 2.171772 17 H 1.102376 2.211589 3.512383 3.805925 3.394077 18 H 2.151844 1.122442 2.178430 3.292414 3.833897 19 H 3.293375 2.178483 1.122433 2.151821 3.391662 20 H 3.805849 3.512213 2.211569 1.102364 2.165555 21 H 3.395359 3.988125 3.476024 2.172278 1.100631 22 H 2.120658 1.126110 2.170003 3.260727 3.474862 23 H 3.259858 2.169979 1.126120 2.120607 2.984993 16 17 18 19 20 16 H 0.000000 17 H 2.505945 0.000000 18 H 4.310739 2.496433 0.000000 19 H 4.932291 4.174322 2.288773 0.000000 20 H 4.306345 4.888476 4.172991 2.495883 0.000000 21 H 2.508730 4.306246 4.931746 4.310837 2.506165 22 H 3.825250 2.597531 1.800977 2.900337 4.218627 23 H 4.504343 4.217690 2.901121 1.800965 2.598220 21 22 23 21 H 0.000000 22 H 4.506215 0.000000 23 H 3.824557 2.259173 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 1.466563 1.139842 -0.243396 2 8 0 2.154871 0.000420 0.218279 3 6 0 1.467118 -1.139387 -0.243210 4 6 0 0.277258 -0.704399 -1.026115 5 6 0 0.276944 0.704067 -1.026105 6 1 0 -0.141890 -1.349308 -1.802593 7 1 0 -0.143099 1.348799 -1.802234 8 8 0 1.949845 -2.219206 0.058043 9 8 0 1.948803 2.219937 0.057648 10 6 0 -0.846421 -0.699614 1.435852 11 6 0 -1.303686 -1.357473 0.296354 12 6 0 -2.401253 -0.760985 -0.516883 13 6 0 -2.401448 0.762017 -0.515253 14 6 0 -1.303127 1.356983 0.297995 15 6 0 -0.845836 0.697601 1.436625 16 1 0 -0.349700 -1.256016 2.245216 17 1 0 -1.153819 -2.444501 0.190792 18 1 0 -2.350808 -1.142694 -1.571222 19 1 0 -2.352390 1.146077 -1.568794 20 1 0 -1.152459 2.443974 0.193325 21 1 0 -0.348381 1.252714 2.246426 22 1 0 -3.376236 -1.129672 -0.090733 23 1 0 -3.376027 1.129498 -0.087117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577414 0.8582028 0.6510326 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 468.6310704880 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) = -0.515046649058E-01 A.U. after 18 cycles Convg = 0.6720D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009259 -0.000016773 -0.000009852 2 8 0.000006320 -0.000001052 -0.000005470 3 6 -0.000003232 -0.000012492 -0.000001856 4 6 -0.000038345 0.000004407 -0.000045212 5 6 -0.000018509 0.000030901 -0.000005837 6 1 -0.000004570 0.000007450 0.000002593 7 1 -0.000011816 -0.000009377 0.000001226 8 8 -0.000001460 0.000003209 0.000002020 9 8 -0.000000175 -0.000000370 0.000002490 10 6 0.000038527 -0.000003385 -0.000073922 11 6 -0.000039556 -0.000051891 0.000090901 12 6 0.000020769 0.000006836 -0.000016335 13 6 0.000029782 -0.000021232 -0.000000577 14 6 -0.000041643 0.000049288 0.000045854 15 6 0.000035895 0.000011698 -0.000025473 16 1 0.000004842 -0.000001974 -0.000007873 17 1 0.000002090 -0.000002424 0.000022389 18 1 0.000014880 -0.000000929 0.000006080 19 1 0.000009062 -0.000007010 0.000007173 20 1 0.000006263 0.000008220 0.000014959 21 1 0.000006233 0.000002270 0.000000427 22 1 -0.000002517 0.000003956 -0.000001732 23 1 -0.000003581 0.000000674 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090901 RMS 0.000023241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085018 RMS 0.000013396 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 37 38 39 40 41 42 43 44 Eigenvalues --- -0.06246 0.00083 0.00416 0.00806 0.01021 Eigenvalues --- 0.01136 0.01175 0.01414 0.01794 0.02205 Eigenvalues --- 0.02309 0.02531 0.02734 0.03068 0.03299 Eigenvalues --- 0.03489 0.03833 0.03931 0.03961 0.04084 Eigenvalues --- 0.04238 0.04271 0.04466 0.04669 0.05008 Eigenvalues --- 0.05983 0.07631 0.08076 0.08775 0.09794 Eigenvalues --- 0.10060 0.10116 0.11207 0.12136 0.14061 Eigenvalues --- 0.16289 0.16738 0.17081 0.19572 0.23931 Eigenvalues --- 0.29565 0.31026 0.31501 0.32996 0.33299 Eigenvalues --- 0.34378 0.35496 0.36720 0.36981 0.37864 Eigenvalues --- 0.40305 0.40603 0.41184 0.41559 0.44634 Eigenvalues --- 0.45019 0.49535 0.52648 0.60883 0.64551 Eigenvalues --- 0.84046 1.18850 1.196121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D48 D83 D18 1 0.55035 0.54945 0.13609 -0.13601 0.13456 D20 D45 D84 D73 R7 1 -0.13262 0.13211 -0.13113 0.13094 -0.12904 RFO step: Lambda0=2.404216565D-09 Lambda=-2.67427370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110291 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 0.00001 0.00000 0.00000 0.00000 2.66256 R2 2.81419 0.00000 0.00000 0.00006 0.00006 2.81425 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66253 0.00001 0.00000 0.00002 0.00002 2.66255 R5 2.81431 0.00000 0.00000 -0.00009 -0.00009 2.81422 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66161 0.00001 0.00000 0.00011 0.00011 2.66172 R8 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06532 R9 4.08584 0.00005 0.00000 0.00025 0.00025 4.08609 R10 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R11 4.08643 0.00005 0.00000 0.00004 0.00004 4.08647 R12 2.63231 0.00009 0.00000 0.00032 0.00032 2.63263 R13 2.64035 0.00003 0.00000 0.00002 0.00002 2.64038 R14 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R15 2.81677 -0.00001 0.00000 -0.00009 -0.00009 2.81668 R16 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08318 R17 2.87806 0.00000 0.00000 -0.00006 -0.00006 2.87800 R18 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R19 2.12804 0.00000 0.00000 0.00001 0.00001 2.12806 R20 2.81669 0.00001 0.00000 -0.00002 -0.00002 2.81667 R21 2.12109 -0.00001 0.00000 0.00001 0.00001 2.12110 R22 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R23 2.63234 0.00005 0.00000 0.00024 0.00024 2.63258 R24 2.08317 0.00001 0.00000 0.00000 0.00000 2.08317 R25 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07988 A1 1.90268 0.00000 0.00000 0.00004 0.00004 1.90272 A2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A3 2.35208 0.00000 0.00000 -0.00004 -0.00004 2.35204 A4 1.88433 0.00000 0.00000 0.00002 0.00002 1.88436 A5 1.90276 -0.00001 0.00000 -0.00004 -0.00004 1.90271 A6 2.02840 0.00000 0.00000 0.00001 0.00001 2.02840 A7 2.35200 0.00000 0.00000 0.00004 0.00004 2.35203 A8 1.86738 0.00001 0.00000 0.00010 0.00010 1.86749 A9 2.10312 0.00000 0.00000 0.00024 0.00024 2.10336 A10 1.74612 0.00000 0.00000 -0.00066 -0.00066 1.74546 A11 2.20184 -0.00002 0.00000 -0.00022 -0.00022 2.20162 A12 1.87746 0.00000 0.00000 0.00026 0.00026 1.87772 A13 1.54669 0.00000 0.00000 0.00010 0.00010 1.54680 A14 1.86758 -0.00001 0.00000 -0.00012 -0.00012 1.86746 A15 2.10323 0.00001 0.00000 -0.00001 -0.00001 2.10322 A16 1.74519 0.00001 0.00000 0.00085 0.00085 1.74605 A17 2.20185 -0.00001 0.00000 -0.00007 -0.00007 2.20177 A18 1.87769 0.00000 0.00000 -0.00029 -0.00029 1.87740 A19 1.54668 0.00000 0.00000 -0.00007 -0.00007 1.54661 A20 2.06334 -0.00002 0.00000 -0.00014 -0.00014 2.06320 A21 2.10710 0.00001 0.00000 0.00008 0.00008 2.10718 A22 2.10010 0.00000 0.00000 0.00009 0.00009 2.10020 A23 1.68874 -0.00002 0.00000 0.00002 0.00002 1.68876 A24 1.65472 0.00003 0.00000 0.00036 0.00036 1.65508 A25 1.71113 0.00000 0.00000 -0.00008 -0.00008 1.71105 A26 2.09329 -0.00001 0.00000 -0.00024 -0.00024 2.09304 A27 2.09371 0.00001 0.00000 0.00026 0.00026 2.09397 A28 2.02914 0.00000 0.00000 -0.00013 -0.00013 2.02901 A29 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A30 1.92123 0.00000 0.00000 0.00005 0.00005 1.92128 A31 1.87553 -0.00001 0.00000 -0.00008 -0.00008 1.87545 A32 1.91886 -0.00001 0.00000 0.00008 0.00008 1.91894 A33 1.90380 0.00000 0.00000 -0.00006 -0.00006 1.90374 A34 1.85776 0.00000 0.00000 -0.00002 -0.00002 1.85774 A35 1.98194 0.00001 0.00000 0.00005 0.00005 1.98199 A36 1.91894 -0.00002 0.00000 -0.00007 -0.00007 1.91888 A37 1.90376 0.00001 0.00000 0.00003 0.00003 1.90379 A38 1.92126 0.00001 0.00000 -0.00001 -0.00001 1.92126 A39 1.87550 -0.00001 0.00000 0.00000 0.00000 1.87550 A40 1.85774 0.00000 0.00000 0.00000 0.00000 1.85773 A41 1.65471 0.00002 0.00000 0.00015 0.00014 1.65485 A42 1.68879 -0.00001 0.00000 -0.00017 -0.00017 1.68862 A43 1.71097 0.00000 0.00000 0.00023 0.00023 1.71120 A44 2.09317 -0.00002 0.00000 0.00008 0.00008 2.09325 A45 2.02919 0.00001 0.00000 -0.00009 -0.00009 2.02910 A46 2.09382 0.00000 0.00000 -0.00007 -0.00007 2.09375 A47 2.06323 0.00000 0.00000 0.00005 0.00005 2.06328 A48 2.10013 0.00000 0.00000 0.00003 0.00003 2.10015 A49 2.10720 0.00000 0.00000 -0.00008 -0.00008 2.10712 D1 0.00909 0.00001 0.00000 0.00005 0.00005 0.00914 D2 -3.12448 0.00001 0.00000 0.00011 0.00011 -3.12436 D3 -0.00566 -0.00001 0.00000 0.00004 0.00004 -0.00562 D4 -2.68775 0.00001 0.00000 0.00045 0.00045 -2.68730 D5 1.94917 0.00000 0.00000 0.00003 0.00002 1.94920 D6 3.12580 0.00000 0.00000 -0.00004 -0.00004 3.12576 D7 0.44370 0.00001 0.00000 0.00037 0.00037 0.44407 D8 -1.20256 0.00000 0.00000 -0.00005 -0.00005 -1.20261 D9 -0.00903 0.00000 0.00000 -0.00012 -0.00012 -0.00915 D10 3.12452 -0.00001 0.00000 0.00008 0.00008 3.12460 D11 0.00549 0.00000 0.00000 0.00014 0.00014 0.00563 D12 2.68698 -0.00001 0.00000 0.00031 0.00031 2.68729 D13 -1.94940 0.00000 0.00000 0.00009 0.00009 -1.94931 D14 -3.12594 0.00000 0.00000 -0.00011 -0.00011 -3.12605 D15 -0.44445 0.00000 0.00000 0.00006 0.00006 -0.44439 D16 1.20236 0.00000 0.00000 -0.00016 -0.00016 1.20219 D17 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D18 2.64872 0.00000 0.00000 -0.00053 -0.00053 2.64819 D19 -1.86206 0.00000 0.00000 -0.00090 -0.00090 -1.86295 D20 -2.64783 0.00000 0.00000 -0.00045 -0.00045 -2.64828 D21 0.00079 0.00000 0.00000 -0.00087 -0.00087 -0.00008 D22 1.77320 0.00000 0.00000 -0.00124 -0.00124 1.77196 D23 1.86312 0.00001 0.00000 -0.00069 -0.00069 1.86243 D24 -1.77144 0.00000 0.00000 -0.00112 -0.00112 -1.77256 D25 0.00097 0.00000 0.00000 -0.00148 -0.00148 -0.00052 D26 0.94229 0.00000 0.00000 0.00108 0.00108 0.94338 D27 3.05325 -0.00001 0.00000 0.00091 0.00091 3.05416 D28 -1.18079 -0.00001 0.00000 0.00083 0.00083 -1.17995 D29 -1.00474 -0.00001 0.00000 0.00116 0.00116 -1.00358 D30 1.10622 -0.00002 0.00000 0.00098 0.00098 1.10720 D31 -3.12782 -0.00002 0.00000 0.00091 0.00091 -3.12691 D32 3.04981 0.00000 0.00000 0.00130 0.00130 3.05111 D33 -1.12242 -0.00001 0.00000 0.00112 0.00112 -1.12130 D34 0.92673 0.00000 0.00000 0.00105 0.00105 0.92778 D35 -3.05468 0.00003 0.00000 0.00113 0.00113 -3.05355 D36 -0.94383 0.00002 0.00000 0.00121 0.00121 -0.94262 D37 1.17934 0.00002 0.00000 0.00115 0.00115 1.18049 D38 -1.10773 0.00003 0.00000 0.00125 0.00125 -1.10648 D39 1.00312 0.00001 0.00000 0.00134 0.00134 1.00445 D40 3.12629 0.00001 0.00000 0.00127 0.00127 3.12756 D41 1.12096 0.00001 0.00000 0.00108 0.00108 1.12204 D42 -3.05138 0.00000 0.00000 0.00117 0.00117 -3.05022 D43 -0.92821 0.00000 0.00000 0.00110 0.00110 -0.92711 D44 1.14971 0.00001 0.00000 0.00016 0.00016 1.14987 D45 -0.58750 -0.00001 0.00000 -0.00023 -0.00023 -0.58773 D46 2.95349 0.00001 0.00000 0.00014 0.00014 2.95363 D47 -1.82221 0.00001 0.00000 -0.00010 -0.00010 -1.82231 D48 2.72376 -0.00001 0.00000 -0.00049 -0.00049 2.72328 D49 -0.01843 0.00000 0.00000 -0.00012 -0.00012 -0.01855 D50 0.00048 -0.00001 0.00000 -0.00065 -0.00065 -0.00018 D51 -2.97229 -0.00001 0.00000 -0.00065 -0.00065 -2.97294 D52 2.97310 0.00000 0.00000 -0.00040 -0.00040 2.97271 D53 0.00034 0.00000 0.00000 -0.00039 -0.00039 -0.00005 D54 -1.19551 0.00002 0.00000 0.00154 0.00154 -1.19397 D55 0.96431 0.00002 0.00000 0.00170 0.00170 0.96601 D56 2.98057 0.00001 0.00000 0.00166 0.00166 2.98222 D57 0.56107 0.00002 0.00000 0.00173 0.00173 0.56280 D58 2.72089 0.00001 0.00000 0.00189 0.00189 2.72277 D59 -1.54604 0.00001 0.00000 0.00185 0.00185 -1.54419 D60 -2.96565 0.00000 0.00000 0.00147 0.00147 -2.96418 D61 -0.80583 0.00000 0.00000 0.00162 0.00162 -0.80421 D62 1.21043 0.00000 0.00000 0.00158 0.00158 1.21201 D63 0.00114 0.00000 0.00000 -0.00213 -0.00213 -0.00099 D64 2.16233 0.00000 0.00000 -0.00216 -0.00216 2.16017 D65 -2.08990 0.00000 0.00000 -0.00218 -0.00218 -2.09208 D66 -2.15997 0.00000 0.00000 -0.00227 -0.00227 -2.16224 D67 0.00122 0.00000 0.00000 -0.00229 -0.00229 -0.00107 D68 2.03218 -0.00001 0.00000 -0.00232 -0.00232 2.02986 D69 2.09226 0.00000 0.00000 -0.00226 -0.00226 2.09000 D70 -2.02974 0.00001 0.00000 -0.00228 -0.00228 -2.03202 D71 0.00122 0.00000 0.00000 -0.00231 -0.00231 -0.00109 D72 1.19390 -0.00002 0.00000 0.00130 0.00130 1.19520 D73 -0.56269 -0.00002 0.00000 0.00140 0.00140 -0.56130 D74 2.96386 0.00000 0.00000 0.00162 0.00162 2.96549 D75 -0.96603 -0.00001 0.00000 0.00136 0.00136 -0.96466 D76 -2.72262 -0.00001 0.00000 0.00145 0.00145 -2.72117 D77 0.80394 0.00001 0.00000 0.00168 0.00168 0.80562 D78 -2.98226 -0.00001 0.00000 0.00137 0.00137 -2.98089 D79 1.54433 -0.00001 0.00000 0.00146 0.00146 1.54579 D80 -1.21230 0.00001 0.00000 0.00169 0.00169 -1.21061 D81 -1.14979 0.00000 0.00000 -0.00001 -0.00001 -1.14980 D82 1.82226 -0.00001 0.00000 0.00000 0.00000 1.82226 D83 0.58741 0.00001 0.00000 0.00008 0.00008 0.58749 D84 -2.72373 0.00001 0.00000 0.00009 0.00009 -2.72364 D85 -2.95344 0.00000 0.00000 -0.00016 -0.00016 -2.95360 D86 0.01862 0.00000 0.00000 -0.00015 -0.00015 0.01846 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003930 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-1.325174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093846 1.126520 -1.533279 2 8 0 -1.156517 -0.018660 -2.351707 3 6 0 -1.093767 -1.152683 -1.517905 4 6 0 -0.973151 -0.707749 -0.101829 5 6 0 -0.973202 0.700742 -0.111316 6 1 0 -1.323727 -1.346910 0.712447 7 1 0 -1.323855 1.350922 0.694160 8 8 0 -1.155307 -2.236433 -2.076016 9 8 0 -1.155722 2.202624 -2.105953 10 6 0 1.656499 -0.706227 -0.742273 11 6 0 1.044155 -1.358098 0.325854 12 6 0 1.084771 -0.753711 1.687739 13 6 0 1.084049 0.769230 1.678134 14 6 0 1.044227 1.356347 0.308701 15 6 0 1.656613 0.690974 -0.751014 16 1 0 1.985280 -1.267651 -1.630017 17 1 0 0.868529 -2.445421 0.279944 18 1 0 0.226474 -1.133161 2.303519 19 1 0 0.224704 1.155535 2.288182 20 1 0 0.868905 2.443035 0.248855 21 1 0 1.985540 1.241154 -1.645714 22 1 0 2.023861 -1.118145 2.191168 23 1 0 2.022224 1.140929 2.177929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408968 0.000000 3 C 2.279255 1.408961 0.000000 4 C 2.329841 2.360173 1.489223 0.000000 5 C 1.489235 2.360190 2.329853 1.408523 0.000000 6 H 3.348729 3.343837 2.250573 1.092921 2.234800 7 H 2.250499 3.343810 3.348763 2.234887 1.092924 8 O 3.407021 2.234843 1.220568 2.503491 3.538390 9 O 1.220566 2.234837 3.407011 3.538377 2.503505 10 C 3.398389 3.313017 2.892212 2.706516 3.048441 11 C 3.768389 3.715695 2.830610 2.162265 2.915419 12 C 4.319329 4.677692 3.896327 2.727584 3.096334 13 C 3.896673 4.677663 4.318716 3.095450 2.727472 14 C 2.831443 3.716408 3.768653 2.915278 2.162465 15 C 2.892519 3.313533 3.398792 3.048528 2.706517 16 H 3.901593 3.457123 3.083231 3.376561 3.864407 17 H 4.460657 4.112854 2.958723 2.560672 3.666524 18 H 4.644398 4.982561 4.043106 2.721356 3.260959 19 H 4.042645 4.981473 4.642471 3.258656 2.720185 20 H 2.960001 4.114025 4.461246 3.666550 2.560990 21 H 3.083569 3.458046 3.902426 3.864668 3.376474 22 H 5.350713 5.653440 4.845413 3.795832 4.194302 23 H 4.845943 5.653905 5.350631 4.193707 3.795653 6 7 8 9 10 6 H 0.000000 7 H 2.697895 0.000000 8 O 2.931747 4.535570 0.000000 9 O 4.535504 2.931603 4.439157 0.000000 10 C 3.377637 3.895858 3.467946 4.269615 0.000000 11 C 2.399258 3.616893 3.373141 4.840649 1.393126 12 C 2.665322 3.349352 4.624096 5.305829 2.496816 13 C 3.347833 2.665441 5.304938 4.624987 2.891893 14 C 3.616327 2.399254 4.840753 3.374390 2.394501 15 C 3.895781 3.377462 4.269922 3.468454 1.397228 16 H 4.054990 4.817582 3.316736 4.704808 1.100629 17 H 2.489933 4.403447 3.112898 5.603072 2.165785 18 H 2.231664 3.341292 4.723013 5.699243 3.391769 19 H 3.338085 2.230945 5.697025 4.723387 3.834039 20 H 4.402980 2.489820 5.603559 3.114808 3.394185 21 H 4.817701 4.054523 4.705708 3.317193 2.171812 22 H 3.666782 4.420919 5.437512 6.293051 2.984914 23 H 4.419544 3.666322 6.292799 5.438582 3.474669 11 12 13 14 15 11 C 0.000000 12 C 1.490525 0.000000 13 C 2.521067 1.522972 0.000000 14 C 2.714500 2.521059 1.490517 0.000000 15 C 2.394461 2.891649 2.496941 1.393102 0.000000 16 H 2.172402 3.475997 3.988103 3.395523 2.171838 17 H 1.102371 2.211454 3.512174 3.805935 3.394248 18 H 2.151826 1.122426 2.178448 3.293277 3.834441 19 H 3.292504 2.178410 1.122436 2.151811 3.391591 20 H 3.805951 3.512289 2.211504 1.102366 2.165627 21 H 3.395498 3.987830 3.476114 2.172344 1.100628 22 H 2.120566 1.126118 2.169939 3.259828 3.473358 23 H 3.260665 2.169969 1.126111 2.120589 2.985772 16 17 18 19 20 16 H 0.000000 17 H 2.506437 0.000000 18 H 4.310939 2.495820 0.000000 19 H 4.931911 4.173058 2.288749 0.000000 20 H 4.306466 4.888555 4.174152 2.496298 0.000000 21 H 2.508855 4.306589 4.932356 4.310848 2.506150 22 H 3.824304 2.597928 1.800957 2.901034 4.217643 23 H 4.505894 4.218443 2.900341 1.800957 2.597490 21 22 23 21 H 0.000000 22 H 4.504379 0.000000 23 H 3.825133 2.259113 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 -1.467261 -1.139439 -0.243208 2 8 0 -2.154935 0.000412 0.218347 3 6 0 -1.466659 1.139816 -0.243395 4 6 0 -0.277056 0.704069 -1.026182 5 6 0 -0.277418 -0.704453 -1.026077 6 1 0 0.142756 1.348522 -1.802658 7 1 0 0.141952 -1.349373 -1.802409 8 8 0 -1.948765 2.219926 0.057808 9 8 0 -1.950094 -2.219231 0.057964 10 6 0 0.846012 0.698224 1.436320 11 6 0 1.303345 1.357050 0.297200 12 6 0 2.401694 0.761508 -0.515586 13 6 0 2.401403 -0.761464 -0.516400 14 6 0 1.303640 -1.357450 0.296839 15 6 0 0.846281 -0.699004 1.436139 16 1 0 0.348917 1.253857 2.245981 17 1 0 1.153152 2.444063 0.192000 18 1 0 2.352838 1.144999 -1.569336 19 1 0 2.351267 -1.143748 -1.570538 20 1 0 1.153680 -2.444492 0.191664 21 1 0 0.349432 -1.254998 2.245702 22 1 0 3.376233 1.129139 -0.087493 23 1 0 3.376244 -1.129973 -0.089768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577387 0.8581141 0.6509762 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 468.6220202999 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) = -0.515047528047E-01 A.U. after 18 cycles Convg = 0.6368D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001660 -0.000013425 0.000008182 2 8 0.000000217 0.000001339 -0.000001999 3 6 0.000010627 0.000010545 -0.000000085 4 6 0.000005096 0.000022359 -0.000006473 5 6 0.000017484 -0.000013189 -0.000017435 6 1 -0.000007884 -0.000006384 0.000000318 7 1 -0.000007795 -0.000002954 0.000001118 8 8 -0.000009116 -0.000000408 -0.000000952 9 8 0.000002129 -0.000000004 -0.000000320 10 6 -0.000022217 -0.000019043 0.000067252 11 6 -0.000000367 0.000023353 -0.000048111 12 6 0.000019795 0.000009698 -0.000002267 13 6 0.000016837 -0.000007136 -0.000004036 14 6 -0.000011771 -0.000019487 -0.000061399 15 6 -0.000021794 0.000006864 0.000049055 16 1 -0.000004159 0.000000819 0.000002418 17 1 0.000008108 0.000003043 -0.000009154 18 1 0.000001375 0.000004358 0.000004640 19 1 0.000007507 0.000002515 0.000006036 20 1 -0.000003481 0.000001159 0.000008556 21 1 0.000001191 0.000000657 0.000000368 22 1 -0.000001125 -0.000003090 0.000001968 23 1 0.000001005 -0.000001590 0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067252 RMS 0.000016519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074001 RMS 0.000009351 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.06209 0.00110 0.00396 0.00843 0.01081 Eigenvalues --- 0.01135 0.01213 0.01391 0.01763 0.02179 Eigenvalues --- 0.02240 0.02526 0.02679 0.03061 0.03307 Eigenvalues --- 0.03482 0.03884 0.03935 0.03977 0.04078 Eigenvalues --- 0.04251 0.04287 0.04465 0.04704 0.05047 Eigenvalues --- 0.06067 0.07632 0.08071 0.08773 0.09789 Eigenvalues --- 0.10056 0.10123 0.11160 0.12147 0.14053 Eigenvalues --- 0.16297 0.16742 0.17047 0.18643 0.23914 Eigenvalues --- 0.29566 0.31048 0.31497 0.33004 0.33305 Eigenvalues --- 0.34463 0.35510 0.36724 0.36981 0.37912 Eigenvalues --- 0.40304 0.40599 0.41185 0.41539 0.44721 Eigenvalues --- 0.45021 0.49690 0.52711 0.60845 0.64491 Eigenvalues --- 0.84053 1.18850 1.196121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 D48 D18 1 0.55180 0.54316 -0.13688 0.13620 0.13591 D20 D45 D84 D73 R7 1 -0.13522 0.13311 -0.13290 0.12997 -0.12828 RFO step: Lambda0=5.475448567D-10 Lambda=-6.26289290D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031240 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R2 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81422 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R5 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66172 -0.00002 0.00000 -0.00008 -0.00008 2.66164 R8 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R9 4.08609 0.00000 0.00000 0.00013 0.00013 4.08622 R10 2.06533 0.00000 0.00000 0.00001 0.00001 2.06533 R11 4.08647 -0.00001 0.00000 -0.00005 -0.00005 4.08641 R12 2.63263 -0.00007 0.00000 -0.00016 -0.00016 2.63247 R13 2.64038 -0.00001 0.00000 0.00003 0.00003 2.64041 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R16 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R17 2.87800 -0.00001 0.00000 0.00000 0.00000 2.87800 R18 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R19 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R20 2.81667 0.00000 0.00000 0.00003 0.00003 2.81670 R21 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R22 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.63258 -0.00006 0.00000 -0.00013 -0.00013 2.63246 R24 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R25 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 A1 1.90272 0.00001 0.00000 0.00001 0.00001 1.90272 A2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A3 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A4 1.88436 -0.00001 0.00000 -0.00003 -0.00003 1.88433 A5 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A6 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02840 A7 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A8 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A9 2.10336 0.00000 0.00000 -0.00009 -0.00009 2.10327 A10 1.74546 0.00000 0.00000 0.00018 0.00018 1.74564 A11 2.20162 0.00000 0.00000 0.00009 0.00009 2.20171 A12 1.87772 0.00000 0.00000 -0.00009 -0.00009 1.87763 A13 1.54680 0.00000 0.00000 -0.00006 -0.00006 1.54674 A14 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A15 2.10322 0.00000 0.00000 0.00011 0.00011 2.10333 A16 1.74605 0.00000 0.00000 -0.00026 -0.00026 1.74579 A17 2.20177 0.00000 0.00000 -0.00006 -0.00006 2.20172 A18 1.87740 0.00000 0.00000 0.00010 0.00010 1.87750 A19 1.54661 0.00000 0.00000 0.00001 0.00001 1.54662 A20 2.06320 0.00001 0.00000 0.00004 0.00004 2.06324 A21 2.10718 -0.00001 0.00000 0.00000 0.00000 2.10718 A22 2.10020 -0.00001 0.00000 -0.00006 -0.00006 2.10014 A23 1.68876 -0.00001 0.00000 -0.00010 -0.00010 1.68866 A24 1.65508 0.00002 0.00000 0.00001 0.00001 1.65509 A25 1.71105 0.00000 0.00000 0.00009 0.00009 1.71113 A26 2.09304 -0.00001 0.00000 0.00005 0.00005 2.09309 A27 2.09397 0.00000 0.00000 -0.00004 -0.00004 2.09393 A28 2.02901 0.00001 0.00000 -0.00001 -0.00001 2.02899 A29 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A30 1.92128 0.00001 0.00000 0.00002 0.00002 1.92130 A31 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A32 1.91894 -0.00001 0.00000 -0.00001 -0.00001 1.91893 A33 1.90374 0.00001 0.00000 0.00000 0.00000 1.90374 A34 1.85774 0.00000 0.00000 0.00000 0.00000 1.85774 A35 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A36 1.91888 0.00000 0.00000 0.00004 0.00004 1.91891 A37 1.90379 0.00000 0.00000 -0.00003 -0.00003 1.90376 A38 1.92126 0.00000 0.00000 0.00004 0.00004 1.92129 A39 1.87550 0.00000 0.00000 -0.00001 -0.00001 1.87549 A40 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A41 1.65485 0.00002 0.00000 0.00013 0.00013 1.65498 A42 1.68862 -0.00001 0.00000 0.00002 0.00002 1.68864 A43 1.71120 0.00000 0.00000 -0.00004 -0.00004 1.71117 A44 2.09325 -0.00001 0.00000 -0.00010 -0.00010 2.09315 A45 2.02910 0.00000 0.00000 -0.00008 -0.00008 2.02902 A46 2.09375 0.00001 0.00000 0.00014 0.00014 2.09389 A47 2.06328 0.00001 0.00000 -0.00001 -0.00001 2.06327 A48 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A49 2.10712 0.00000 0.00000 0.00003 0.00003 2.10716 D1 0.00914 0.00000 0.00000 -0.00002 -0.00002 0.00913 D2 -3.12436 0.00000 0.00000 -0.00008 -0.00008 -3.12444 D3 -0.00562 0.00000 0.00000 0.00001 0.00001 -0.00561 D4 -2.68730 0.00000 0.00000 -0.00010 -0.00010 -2.68741 D5 1.94920 0.00000 0.00000 0.00002 0.00002 1.94921 D6 3.12576 0.00000 0.00000 0.00009 0.00009 3.12585 D7 0.44407 0.00000 0.00000 -0.00002 -0.00002 0.44405 D8 -1.20261 0.00000 0.00000 0.00010 0.00010 -1.20251 D9 -0.00915 0.00000 0.00000 0.00001 0.00001 -0.00913 D10 3.12460 0.00000 0.00000 -0.00009 -0.00009 3.12451 D11 0.00563 0.00000 0.00000 -0.00001 -0.00001 0.00562 D12 2.68729 0.00000 0.00000 0.00001 0.00001 2.68730 D13 -1.94931 0.00000 0.00000 0.00002 0.00002 -1.94929 D14 -3.12605 0.00000 0.00000 0.00013 0.00013 -3.12593 D15 -0.44439 0.00000 0.00000 0.00014 0.00014 -0.44425 D16 1.20219 0.00001 0.00000 0.00016 0.00016 1.20235 D17 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 2.64819 0.00000 0.00000 0.00018 0.00018 2.64837 D19 -1.86295 0.00000 0.00000 0.00024 0.00024 -1.86271 D20 -2.64828 0.00000 0.00000 0.00005 0.00005 -2.64823 D21 -0.00008 0.00000 0.00000 0.00023 0.00023 0.00014 D22 1.77196 0.00000 0.00000 0.00029 0.00029 1.77225 D23 1.86243 0.00000 0.00000 0.00016 0.00016 1.86259 D24 -1.77256 0.00000 0.00000 0.00034 0.00034 -1.77222 D25 -0.00052 0.00000 0.00000 0.00040 0.00040 -0.00011 D26 0.94338 0.00000 0.00000 -0.00031 -0.00031 0.94307 D27 3.05416 -0.00001 0.00000 -0.00027 -0.00027 3.05389 D28 -1.17995 0.00000 0.00000 -0.00027 -0.00027 -1.18022 D29 -1.00358 0.00000 0.00000 -0.00034 -0.00034 -1.00393 D30 1.10720 -0.00001 0.00000 -0.00031 -0.00031 1.10689 D31 -3.12691 0.00001 0.00000 -0.00030 -0.00030 -3.12722 D32 3.05111 0.00000 0.00000 -0.00040 -0.00040 3.05071 D33 -1.12130 -0.00001 0.00000 -0.00036 -0.00036 -1.12166 D34 0.92778 0.00000 0.00000 -0.00036 -0.00036 0.92742 D35 -3.05355 0.00000 0.00000 -0.00022 -0.00022 -3.05377 D36 -0.94262 -0.00001 0.00000 -0.00029 -0.00029 -0.94291 D37 1.18049 0.00000 0.00000 -0.00015 -0.00015 1.18034 D38 -1.10648 0.00000 0.00000 -0.00027 -0.00027 -1.10675 D39 1.00445 -0.00001 0.00000 -0.00035 -0.00035 1.00411 D40 3.12756 0.00000 0.00000 -0.00021 -0.00021 3.12735 D41 1.12204 0.00000 0.00000 -0.00031 -0.00031 1.12173 D42 -3.05022 -0.00001 0.00000 -0.00038 -0.00038 -3.05060 D43 -0.92711 0.00000 0.00000 -0.00025 -0.00025 -0.92735 D44 1.14987 0.00000 0.00000 0.00002 0.00002 1.14988 D45 -0.58773 -0.00001 0.00000 0.00005 0.00005 -0.58768 D46 2.95363 0.00000 0.00000 0.00005 0.00005 2.95368 D47 -1.82231 0.00001 0.00000 0.00018 0.00018 -1.82214 D48 2.72328 -0.00001 0.00000 0.00021 0.00021 2.72349 D49 -0.01855 0.00000 0.00000 0.00021 0.00021 -0.01834 D50 -0.00018 0.00000 0.00000 0.00010 0.00010 -0.00008 D51 -2.97294 0.00000 0.00000 0.00011 0.00011 -2.97283 D52 2.97271 0.00000 0.00000 -0.00005 -0.00005 2.97266 D53 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D54 -1.19397 0.00001 0.00000 -0.00038 -0.00038 -1.19434 D55 0.96601 0.00000 0.00000 -0.00038 -0.00038 0.96562 D56 2.98222 0.00001 0.00000 -0.00037 -0.00037 2.98185 D57 0.56280 0.00001 0.00000 -0.00047 -0.00047 0.56233 D58 2.72277 0.00000 0.00000 -0.00048 -0.00048 2.72230 D59 -1.54419 0.00000 0.00000 -0.00047 -0.00047 -1.54466 D60 -2.96418 0.00000 0.00000 -0.00048 -0.00048 -2.96466 D61 -0.80421 -0.00001 0.00000 -0.00048 -0.00048 -0.80469 D62 1.21201 -0.00001 0.00000 -0.00047 -0.00047 1.21154 D63 -0.00099 0.00000 0.00000 0.00066 0.00066 -0.00033 D64 2.16017 0.00000 0.00000 0.00073 0.00073 2.16090 D65 -2.09208 0.00000 0.00000 0.00071 0.00071 -2.09137 D66 -2.16224 0.00000 0.00000 0.00065 0.00065 -2.16158 D67 -0.00107 0.00000 0.00000 0.00072 0.00072 -0.00035 D68 2.02986 0.00000 0.00000 0.00070 0.00070 2.03056 D69 2.09000 0.00000 0.00000 0.00066 0.00066 2.09066 D70 -2.03202 0.00000 0.00000 0.00073 0.00073 -2.03129 D71 -0.00109 0.00000 0.00000 0.00070 0.00070 -0.00038 D72 1.19520 -0.00001 0.00000 -0.00045 -0.00045 1.19476 D73 -0.56130 -0.00001 0.00000 -0.00054 -0.00054 -0.56184 D74 2.96549 0.00000 0.00000 -0.00044 -0.00044 2.96505 D75 -0.96466 -0.00001 0.00000 -0.00052 -0.00052 -0.96518 D76 -2.72117 0.00000 0.00000 -0.00061 -0.00061 -2.72178 D77 0.80562 0.00000 0.00000 -0.00051 -0.00051 0.80511 D78 -2.98089 -0.00001 0.00000 -0.00050 -0.00050 -2.98140 D79 1.54579 0.00000 0.00000 -0.00059 -0.00059 1.54520 D80 -1.21061 0.00000 0.00000 -0.00049 -0.00049 -1.21110 D81 -1.14980 -0.00001 0.00000 -0.00001 -0.00001 -1.14981 D82 1.82226 -0.00001 0.00000 -0.00003 -0.00003 1.82224 D83 0.58749 0.00001 0.00000 0.00013 0.00013 0.58762 D84 -2.72364 0.00001 0.00000 0.00012 0.00012 -2.72352 D85 -2.95360 0.00000 0.00000 -0.00002 -0.00002 -2.95362 D86 0.01846 0.00000 0.00000 -0.00003 -0.00003 0.01843 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-3.104085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1623 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,14) 2.1625 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3931 -DE/DX = -0.0001 ! ! R13 R(10,15) 1.3972 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1006 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4905 -DE/DX = 0.0 ! ! R16 R(11,17) 1.1024 -DE/DX = 0.0 ! ! R17 R(12,13) 1.523 -DE/DX = 0.0 ! ! R18 R(12,18) 1.1224 -DE/DX = 0.0 ! ! R19 R(12,22) 1.1261 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4905 -DE/DX = 0.0 ! ! R21 R(13,19) 1.1224 -DE/DX = 0.0 ! ! R22 R(13,23) 1.1261 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3931 -DE/DX = -0.0001 ! ! R24 R(14,20) 1.1024 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0176 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2181 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9656 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0174 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.2189 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7615 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.999 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5137 -DE/DX = 0.0 ! ! A10 A(3,4,11) 100.0077 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.1437 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.5857 -DE/DX = 0.0 ! ! A13 A(6,4,11) 88.6249 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9976 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.5057 -DE/DX = 0.0 ! ! A16 A(1,5,14) 100.0411 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.1523 -DE/DX = 0.0 ! ! A18 A(4,5,14) 107.5673 -DE/DX = 0.0 ! ! A19 A(7,5,14) 88.6142 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.2125 -DE/DX = 0.0 ! ! A21 A(11,10,16) 120.7326 -DE/DX = 0.0 ! ! A22 A(15,10,16) 120.3323 -DE/DX = 0.0 ! ! A23 A(4,11,10) 96.7588 -DE/DX = 0.0 ! ! A24 A(4,11,12) 94.8293 -DE/DX = 0.0 ! ! A25 A(4,11,17) 98.0359 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.9226 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.9754 -DE/DX = 0.0 ! ! A28 A(12,11,17) 116.2536 -DE/DX = 0.0 ! ! A29 A(11,12,13) 113.5596 -DE/DX = 0.0 ! ! A30 A(11,12,18) 110.0811 -DE/DX = 0.0 ! ! A31 A(11,12,22) 107.4556 -DE/DX = 0.0 ! ! A32 A(13,12,18) 109.9471 -DE/DX = 0.0 ! ! A33 A(13,12,22) 109.0763 -DE/DX = 0.0 ! ! A34 A(18,12,22) 106.4405 -DE/DX = 0.0 ! ! A35 A(12,13,14) 113.5595 -DE/DX = 0.0 ! ! A36 A(12,13,19) 109.9436 -DE/DX = 0.0 ! ! A37 A(12,13,23) 109.079 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.0798 -DE/DX = 0.0 ! ! A39 A(14,13,23) 107.4583 -DE/DX = 0.0 ! ! A40 A(19,13,23) 106.4402 -DE/DX = 0.0 ! ! A41 A(5,14,13) 94.816 -DE/DX = 0.0 ! ! A42 A(5,14,15) 96.7507 -DE/DX = 0.0 ! ! A43 A(5,14,20) 98.0446 -DE/DX = 0.0 ! ! A44 A(13,14,15) 119.9347 -DE/DX = 0.0 ! ! A45 A(13,14,20) 116.2589 -DE/DX = 0.0 ! ! A46 A(15,14,20) 119.9632 -DE/DX = 0.0 ! ! A47 A(10,15,14) 118.2173 -DE/DX = 0.0 ! ! A48 A(10,15,21) 120.3299 -DE/DX = 0.0 ! ! A49 A(14,15,21) 120.7293 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.5239 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.0128 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.322 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -153.9711 -DE/DX = 0.0 ! ! D5 D(2,1,5,14) 111.6807 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.0926 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) 25.4435 -DE/DX = 0.0 ! ! D8 D(9,1,5,14) -68.9047 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.524 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.0265 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.3223 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 153.9703 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -111.6873 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.1097 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -25.4618 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 68.8806 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 151.7302 -DE/DX = 0.0 ! ! D19 D(3,4,5,14) -106.7394 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) -151.7352 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.0049 -DE/DX = 0.0 ! ! D22 D(6,4,5,14) 101.5256 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) 106.7094 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) -101.5602 -DE/DX = 0.0 ! ! D25 D(11,4,5,14) -0.0297 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) 54.0516 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) 174.9905 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -67.6063 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) -57.501 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 63.4378 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -179.1589 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) 174.8156 -DE/DX = 0.0 ! ! D33 D(6,4,11,12) -64.2456 -DE/DX = 0.0 ! ! D34 D(6,4,11,17) 53.1577 -DE/DX = 0.0 ! ! D35 D(1,5,14,13) -174.9555 -DE/DX = 0.0 ! ! D36 D(1,5,14,15) -54.0082 -DE/DX = 0.0 ! ! D37 D(1,5,14,20) 67.637 -DE/DX = 0.0 ! ! D38 D(4,5,14,13) -63.3965 -DE/DX = 0.0 ! ! D39 D(4,5,14,15) 57.5508 -DE/DX = 0.0 ! ! D40 D(4,5,14,20) 179.1961 -DE/DX = 0.0 ! ! D41 D(7,5,14,13) 64.2882 -DE/DX = 0.0 ! ! D42 D(7,5,14,15) -174.7645 -DE/DX = 0.0 ! ! D43 D(7,5,14,20) -53.1193 -DE/DX = 0.0 ! ! D44 D(15,10,11,4) 65.8825 -DE/DX = 0.0 ! ! D45 D(15,10,11,12) -33.6744 -DE/DX = 0.0 ! ! D46 D(15,10,11,17) 169.2305 -DE/DX = 0.0 ! ! D47 D(16,10,11,4) -104.411 -DE/DX = 0.0 ! ! D48 D(16,10,11,12) 156.0322 -DE/DX = 0.0 ! ! D49 D(16,10,11,17) -1.0629 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) -0.0101 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) -170.3367 -DE/DX = 0.0 ! ! D52 D(16,10,15,14) 170.3236 -DE/DX = 0.0 ! ! D53 D(16,10,15,21) -0.003 -DE/DX = 0.0 ! ! D54 D(4,11,12,13) -68.4092 -DE/DX = 0.0 ! ! D55 D(4,11,12,18) 55.348 -DE/DX = 0.0 ! ! D56 D(4,11,12,22) 170.8688 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) 32.2463 -DE/DX = 0.0 ! ! D58 D(10,11,12,18) 156.0034 -DE/DX = 0.0 ! ! D59 D(10,11,12,22) -88.4758 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) -169.835 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -46.0778 -DE/DX = 0.0 ! ! D62 D(17,11,12,22) 69.443 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -0.057 -DE/DX = 0.0 ! ! D64 D(11,12,13,19) 123.7686 -DE/DX = 0.0 ! ! D65 D(11,12,13,23) -119.8675 -DE/DX = 0.0 ! ! D66 D(18,12,13,14) -123.8871 -DE/DX = 0.0 ! ! D67 D(18,12,13,19) -0.0615 -DE/DX = 0.0 ! ! D68 D(18,12,13,23) 116.3024 -DE/DX = 0.0 ! ! D69 D(22,12,13,14) 119.7482 -DE/DX = 0.0 ! ! D70 D(22,12,13,19) -116.4262 -DE/DX = 0.0 ! ! D71 D(22,12,13,23) -0.0623 -DE/DX = 0.0 ! ! D72 D(12,13,14,5) 68.4802 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -32.1601 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 169.9099 -DE/DX = 0.0 ! ! D75 D(19,13,14,5) -55.2712 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -155.9115 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 46.1585 -DE/DX = 0.0 ! ! D78 D(23,13,14,5) -170.7925 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 88.5672 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -69.3628 -DE/DX = 0.0 ! ! D81 D(5,14,15,10) -65.8785 -DE/DX = 0.0 ! ! D82 D(5,14,15,21) 104.408 -DE/DX = 0.0 ! ! D83 D(13,14,15,10) 33.6605 -DE/DX = 0.0 ! ! D84 D(13,14,15,21) -156.0531 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -169.2286 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) 1.0578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093846 1.126520 -1.533279 2 8 0 -1.156517 -0.018660 -2.351707 3 6 0 -1.093767 -1.152683 -1.517905 4 6 0 -0.973151 -0.707749 -0.101829 5 6 0 -0.973202 0.700742 -0.111316 6 1 0 -1.323727 -1.346910 0.712447 7 1 0 -1.323855 1.350922 0.694160 8 8 0 -1.155307 -2.236433 -2.076016 9 8 0 -1.155722 2.202624 -2.105953 10 6 0 1.656499 -0.706227 -0.742273 11 6 0 1.044155 -1.358098 0.325854 12 6 0 1.084771 -0.753711 1.687739 13 6 0 1.084049 0.769230 1.678134 14 6 0 1.044227 1.356347 0.308701 15 6 0 1.656613 0.690974 -0.751014 16 1 0 1.985280 -1.267651 -1.630017 17 1 0 0.868529 -2.445421 0.279944 18 1 0 0.226474 -1.133161 2.303519 19 1 0 0.224704 1.155535 2.288182 20 1 0 0.868905 2.443035 0.248855 21 1 0 1.985540 1.241154 -1.645714 22 1 0 2.023861 -1.118145 2.191168 23 1 0 2.022224 1.140929 2.177929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408968 0.000000 3 C 2.279255 1.408961 0.000000 4 C 2.329841 2.360173 1.489223 0.000000 5 C 1.489235 2.360190 2.329853 1.408523 0.000000 6 H 3.348729 3.343837 2.250573 1.092921 2.234800 7 H 2.250499 3.343810 3.348763 2.234887 1.092924 8 O 3.407021 2.234843 1.220568 2.503491 3.538390 9 O 1.220566 2.234837 3.407011 3.538377 2.503505 10 C 3.398389 3.313017 2.892212 2.706516 3.048441 11 C 3.768389 3.715695 2.830610 2.162265 2.915419 12 C 4.319329 4.677692 3.896327 2.727584 3.096334 13 C 3.896673 4.677663 4.318716 3.095450 2.727472 14 C 2.831443 3.716408 3.768653 2.915278 2.162465 15 C 2.892519 3.313533 3.398792 3.048528 2.706517 16 H 3.901593 3.457123 3.083231 3.376561 3.864407 17 H 4.460657 4.112854 2.958723 2.560672 3.666524 18 H 4.644398 4.982561 4.043106 2.721356 3.260959 19 H 4.042645 4.981473 4.642471 3.258656 2.720185 20 H 2.960001 4.114025 4.461246 3.666550 2.560990 21 H 3.083569 3.458046 3.902426 3.864668 3.376474 22 H 5.350713 5.653440 4.845413 3.795832 4.194302 23 H 4.845943 5.653905 5.350631 4.193707 3.795653 6 7 8 9 10 6 H 0.000000 7 H 2.697895 0.000000 8 O 2.931747 4.535570 0.000000 9 O 4.535504 2.931603 4.439157 0.000000 10 C 3.377637 3.895858 3.467946 4.269615 0.000000 11 C 2.399258 3.616893 3.373141 4.840649 1.393126 12 C 2.665322 3.349352 4.624096 5.305829 2.496816 13 C 3.347833 2.665441 5.304938 4.624987 2.891893 14 C 3.616327 2.399254 4.840753 3.374390 2.394501 15 C 3.895781 3.377462 4.269922 3.468454 1.397228 16 H 4.054990 4.817582 3.316736 4.704808 1.100629 17 H 2.489933 4.403447 3.112898 5.603072 2.165785 18 H 2.231664 3.341292 4.723013 5.699243 3.391769 19 H 3.338085 2.230945 5.697025 4.723387 3.834039 20 H 4.402980 2.489820 5.603559 3.114808 3.394185 21 H 4.817701 4.054523 4.705708 3.317193 2.171812 22 H 3.666782 4.420919 5.437512 6.293051 2.984914 23 H 4.419544 3.666322 6.292799 5.438582 3.474669 11 12 13 14 15 11 C 0.000000 12 C 1.490525 0.000000 13 C 2.521067 1.522972 0.000000 14 C 2.714500 2.521059 1.490517 0.000000 15 C 2.394461 2.891649 2.496941 1.393102 0.000000 16 H 2.172402 3.475997 3.988103 3.395523 2.171838 17 H 1.102371 2.211454 3.512174 3.805935 3.394248 18 H 2.151826 1.122426 2.178448 3.293277 3.834441 19 H 3.292504 2.178410 1.122436 2.151811 3.391591 20 H 3.805951 3.512289 2.211504 1.102366 2.165627 21 H 3.395498 3.987830 3.476114 2.172344 1.100628 22 H 2.120566 1.126118 2.169939 3.259828 3.473358 23 H 3.260665 2.169969 1.126111 2.120589 2.985772 16 17 18 19 20 16 H 0.000000 17 H 2.506437 0.000000 18 H 4.310939 2.495820 0.000000 19 H 4.931911 4.173058 2.288749 0.000000 20 H 4.306466 4.888555 4.174152 2.496298 0.000000 21 H 2.508855 4.306589 4.932356 4.310848 2.506150 22 H 3.824304 2.597928 1.800957 2.901034 4.217643 23 H 4.505894 4.218443 2.900341 1.800957 2.597490 21 22 23 21 H 0.000000 22 H 4.504379 0.000000 23 H 3.825133 2.259113 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 -1.467261 -1.139439 -0.243208 2 8 0 -2.154935 0.000412 0.218347 3 6 0 -1.466659 1.139816 -0.243395 4 6 0 -0.277056 0.704069 -1.026182 5 6 0 -0.277418 -0.704453 -1.026077 6 1 0 0.142756 1.348522 -1.802658 7 1 0 0.141952 -1.349373 -1.802409 8 8 0 -1.948765 2.219926 0.057808 9 8 0 -1.950094 -2.219231 0.057964 10 6 0 0.846012 0.698224 1.436320 11 6 0 1.303345 1.357050 0.297200 12 6 0 2.401694 0.761508 -0.515586 13 6 0 2.401403 -0.761464 -0.516400 14 6 0 1.303640 -1.357450 0.296839 15 6 0 0.846281 -0.699004 1.436139 16 1 0 0.348917 1.253857 2.245981 17 1 0 1.153152 2.444063 0.192000 18 1 0 2.352838 1.144999 -1.569336 19 1 0 2.351267 -1.143748 -1.570538 20 1 0 1.153680 -2.444492 0.191664 21 1 0 0.349432 -1.254998 2.245702 22 1 0 3.376233 1.129139 -0.087493 23 1 0 3.376244 -1.129973 -0.089768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577387 0.8581141 0.6509762 ********************************************************************** 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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19321 -1.18301 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678874 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206878 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826740 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 0.826735 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265277 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265257 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150335 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083441 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140041 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 4.140028 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083391 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861268 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909889 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 0.909898 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861293 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847288 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900630 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C 0.321116 2 O -0.258673 3 C 0.321126 4 C -0.206878 5 C -0.206937 6 H 0.173260 7 H 0.173265 8 O -0.265277 9 O -0.265257 10 C -0.150335 11 C -0.083441 12 C -0.140041 13 C -0.140028 14 C -0.083391 15 C -0.150351 16 H 0.152730 17 H 0.138732 18 H 0.090111 19 H 0.090102 20 H 0.138707 21 H 0.152712 22 H 0.099370 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 O -0.258673 3 C 0.321126 4 C -0.033618 5 C -0.033672 8 O -0.265277 9 O -0.265257 10 C 0.002395 11 C 0.055291 12 C 0.049440 13 C 0.049452 14 C 0.055316 15 C 0.002361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= -0.0015 Z= -1.9276 Tot= 6.1663 N-N= 4.686220202999D+02 E-N=-7.403593571017D+02 KE=-1.462053275533D+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,-1.0938459327,1.1265201124,-1.5332791261|O,-1.1565171439,-0.0186 60009,-2.3517070582|C,-1.093767262,-1.1526833651,-1.5179052792|C,-0.97 31513174,-0.7077490453,-0.1018290598|C,-0.97320212,0.7007416637,-0.111 3157209|H,-1.3237266192,-1.3469102276,0.7124471089|H,-1.3238550756,1.3 509222964,0.6941601476|O,-1.1553069029,-2.2364326722,-2.0760158324|O,- 1.155721719,2.2026237629,-2.105952507|C,1.6564986542,-0.7062266679,-0. 7422734225|C,1.0441545064,-1.3580983717,0.3258543872|C,1.0847709382,-0 .7537113181,1.6877393857|C,1.0840492444,0.7692301637,1.6781342149|C,1. 0442271774,1.3563473171,0.308700925|C,1.656612838,0.6909735877,-0.7510 135434|H,1.9852795559,-1.267651437,-1.6300169023|H,0.8685288534,-2.445 4210371,0.2799443155|H,0.2264742674,-1.1331612751,2.3035194627|H,0.224 7042239,1.1555351501,2.2881819774|H,0.8689046431,2.443035389,0.2488550 49|H,1.9855397166,1.2411542206,-1.6457144852|H,2.0238608976,-1.1181446 351,2.191168448|H,2.0222241362,1.1409289678,2.1779290851||Version=IA32 W-G09RevA.02|State=1-A|HF=-0.0515048|RMSD=6.368e-009|RMSF=1.652e-005|D ipole=0.8292438,0.0153315,2.2798444|PG=C01 [X(C10H10O3)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 17:33:22 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_endo_ts.chk Charge = 0 Multiplicity = 1 C,0,-1.0938459327,1.1265201124,-1.5332791261 O,0,-1.1565171439,-0.018660009,-2.3517070582 C,0,-1.093767262,-1.1526833651,-1.5179052792 C,0,-0.9731513174,-0.7077490453,-0.1018290598 C,0,-0.97320212,0.7007416637,-0.1113157209 H,0,-1.3237266192,-1.3469102276,0.7124471089 H,0,-1.3238550756,1.3509222964,0.6941601476 O,0,-1.1553069029,-2.2364326722,-2.0760158324 O,0,-1.155721719,2.2026237629,-2.105952507 C,0,1.6564986542,-0.7062266679,-0.7422734225 C,0,1.0441545064,-1.3580983717,0.3258543872 C,0,1.0847709382,-0.7537113181,1.6877393857 C,0,1.0840492444,0.7692301637,1.6781342149 C,0,1.0442271774,1.3563473171,0.308700925 C,0,1.656612838,0.6909735877,-0.7510135434 H,0,1.9852795559,-1.267651437,-1.6300169023 H,0,0.8685288534,-2.4454210371,0.2799443155 H,0,0.2264742674,-1.1331612751,2.3035194627 H,0,0.2247042239,1.1555351501,2.2881819774 H,0,0.8689046431,2.443035389,0.248855049 H,0,1.9855397166,1.2411542206,-1.6457144852 H,0,2.0238608976,-1.1181446351,2.191168448 H,0,2.0222241362,1.1409289678,2.1779290851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.1625 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4905 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.523 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4905 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(13,23) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3931 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.1024 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0176 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2181 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9656 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0174 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.2189 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.7615 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.999 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.5137 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 100.0077 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.1437 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.5857 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 88.6249 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9976 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.5057 calculate D2E/DX2 analytically ! ! A16 A(1,5,14) 100.0411 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.1523 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 107.5673 calculate D2E/DX2 analytically ! ! A19 A(7,5,14) 88.6142 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.2125 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 120.7326 calculate D2E/DX2 analytically ! ! A22 A(15,10,16) 120.3323 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 96.7588 calculate D2E/DX2 analytically ! ! A24 A(4,11,12) 94.8293 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 98.0359 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 119.9226 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.9754 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 116.2536 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 113.5596 calculate D2E/DX2 analytically ! ! A30 A(11,12,18) 110.0811 calculate D2E/DX2 analytically ! ! A31 A(11,12,22) 107.4556 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 109.9471 calculate D2E/DX2 analytically ! ! A33 A(13,12,22) 109.0763 calculate D2E/DX2 analytically ! ! A34 A(18,12,22) 106.4405 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 113.5595 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 109.9436 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 109.079 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.0798 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 107.4583 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 106.4402 calculate D2E/DX2 analytically ! ! A41 A(5,14,13) 94.816 calculate D2E/DX2 analytically ! ! A42 A(5,14,15) 96.7507 calculate D2E/DX2 analytically ! ! A43 A(5,14,20) 98.0446 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 119.9347 calculate D2E/DX2 analytically ! ! A45 A(13,14,20) 116.2589 calculate D2E/DX2 analytically ! ! A46 A(15,14,20) 119.9632 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 118.2173 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 120.3299 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 120.7293 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.5239 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -179.0128 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -0.322 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -153.9711 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,14) 111.6807 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 179.0926 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) 25.4435 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,14) -68.9047 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.524 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 179.0265 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.3223 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 153.9703 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -111.6873 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -179.1097 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -25.4618 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 68.8806 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 151.7302 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,14) -106.7394 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) -151.7352 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) -0.0049 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,14) 101.5256 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) 106.7094 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) -101.5602 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,14) -0.0297 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) 54.0516 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) 174.9905 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -67.6063 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) -57.501 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 63.4378 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -179.1589 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) 174.8156 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,12) -64.2456 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,17) 53.1577 calculate D2E/DX2 analytically ! ! D35 D(1,5,14,13) -174.9555 calculate D2E/DX2 analytically ! ! D36 D(1,5,14,15) -54.0082 calculate D2E/DX2 analytically ! ! D37 D(1,5,14,20) 67.637 calculate D2E/DX2 analytically ! ! D38 D(4,5,14,13) -63.3965 calculate D2E/DX2 analytically ! ! D39 D(4,5,14,15) 57.5508 calculate D2E/DX2 analytically ! ! D40 D(4,5,14,20) 179.1961 calculate D2E/DX2 analytically ! ! D41 D(7,5,14,13) 64.2882 calculate D2E/DX2 analytically ! ! D42 D(7,5,14,15) -174.7645 calculate D2E/DX2 analytically ! ! D43 D(7,5,14,20) -53.1193 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,4) 65.8825 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,12) -33.6744 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,17) 169.2305 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,4) -104.411 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,12) 156.0322 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,17) -1.0629 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) -0.0101 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) -170.3367 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,14) 170.3236 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,21) -0.003 calculate D2E/DX2 analytically ! ! D54 D(4,11,12,13) -68.4092 calculate D2E/DX2 analytically ! ! D55 D(4,11,12,18) 55.348 calculate D2E/DX2 analytically ! ! D56 D(4,11,12,22) 170.8688 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,13) 32.2463 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,18) 156.0034 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,22) -88.4758 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) -169.835 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) -46.0778 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,22) 69.443 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -0.057 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,19) 123.7686 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,23) -119.8675 calculate D2E/DX2 analytically ! ! D66 D(18,12,13,14) -123.8871 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,19) -0.0615 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,23) 116.3024 calculate D2E/DX2 analytically ! ! D69 D(22,12,13,14) 119.7482 calculate D2E/DX2 analytically ! ! D70 D(22,12,13,19) -116.4262 calculate D2E/DX2 analytically ! ! D71 D(22,12,13,23) -0.0623 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,5) 68.4802 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -32.1601 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 169.9099 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,5) -55.2712 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -155.9115 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 46.1585 calculate D2E/DX2 analytically ! ! D78 D(23,13,14,5) -170.7925 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 88.5672 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -69.3628 calculate D2E/DX2 analytically ! ! D81 D(5,14,15,10) -65.8785 calculate D2E/DX2 analytically ! ! D82 D(5,14,15,21) 104.408 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,10) 33.6605 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,21) -156.0531 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -169.2286 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) 1.0578 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 -1.093846 1.126520 -1.533279 2 8 0 -1.156517 -0.018660 -2.351707 3 6 0 -1.093767 -1.152683 -1.517905 4 6 0 -0.973151 -0.707749 -0.101829 5 6 0 -0.973202 0.700742 -0.111316 6 1 0 -1.323727 -1.346910 0.712447 7 1 0 -1.323855 1.350922 0.694160 8 8 0 -1.155307 -2.236433 -2.076016 9 8 0 -1.155722 2.202624 -2.105953 10 6 0 1.656499 -0.706227 -0.742273 11 6 0 1.044155 -1.358098 0.325854 12 6 0 1.084771 -0.753711 1.687739 13 6 0 1.084049 0.769230 1.678134 14 6 0 1.044227 1.356347 0.308701 15 6 0 1.656613 0.690974 -0.751014 16 1 0 1.985280 -1.267651 -1.630017 17 1 0 0.868529 -2.445421 0.279944 18 1 0 0.226474 -1.133161 2.303519 19 1 0 0.224704 1.155535 2.288182 20 1 0 0.868905 2.443035 0.248855 21 1 0 1.985540 1.241154 -1.645714 22 1 0 2.023861 -1.118145 2.191168 23 1 0 2.022224 1.140929 2.177929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408968 0.000000 3 C 2.279255 1.408961 0.000000 4 C 2.329841 2.360173 1.489223 0.000000 5 C 1.489235 2.360190 2.329853 1.408523 0.000000 6 H 3.348729 3.343837 2.250573 1.092921 2.234800 7 H 2.250499 3.343810 3.348763 2.234887 1.092924 8 O 3.407021 2.234843 1.220568 2.503491 3.538390 9 O 1.220566 2.234837 3.407011 3.538377 2.503505 10 C 3.398389 3.313017 2.892212 2.706516 3.048441 11 C 3.768389 3.715695 2.830610 2.162265 2.915419 12 C 4.319329 4.677692 3.896327 2.727584 3.096334 13 C 3.896673 4.677663 4.318716 3.095450 2.727472 14 C 2.831443 3.716408 3.768653 2.915278 2.162465 15 C 2.892519 3.313533 3.398792 3.048528 2.706517 16 H 3.901593 3.457123 3.083231 3.376561 3.864407 17 H 4.460657 4.112854 2.958723 2.560672 3.666524 18 H 4.644398 4.982561 4.043106 2.721356 3.260959 19 H 4.042645 4.981473 4.642471 3.258656 2.720185 20 H 2.960001 4.114025 4.461246 3.666550 2.560990 21 H 3.083569 3.458046 3.902426 3.864668 3.376474 22 H 5.350713 5.653440 4.845413 3.795832 4.194302 23 H 4.845943 5.653905 5.350631 4.193707 3.795653 6 7 8 9 10 6 H 0.000000 7 H 2.697895 0.000000 8 O 2.931747 4.535570 0.000000 9 O 4.535504 2.931603 4.439157 0.000000 10 C 3.377637 3.895858 3.467946 4.269615 0.000000 11 C 2.399258 3.616893 3.373141 4.840649 1.393126 12 C 2.665322 3.349352 4.624096 5.305829 2.496816 13 C 3.347833 2.665441 5.304938 4.624987 2.891893 14 C 3.616327 2.399254 4.840753 3.374390 2.394501 15 C 3.895781 3.377462 4.269922 3.468454 1.397228 16 H 4.054990 4.817582 3.316736 4.704808 1.100629 17 H 2.489933 4.403447 3.112898 5.603072 2.165785 18 H 2.231664 3.341292 4.723013 5.699243 3.391769 19 H 3.338085 2.230945 5.697025 4.723387 3.834039 20 H 4.402980 2.489820 5.603559 3.114808 3.394185 21 H 4.817701 4.054523 4.705708 3.317193 2.171812 22 H 3.666782 4.420919 5.437512 6.293051 2.984914 23 H 4.419544 3.666322 6.292799 5.438582 3.474669 11 12 13 14 15 11 C 0.000000 12 C 1.490525 0.000000 13 C 2.521067 1.522972 0.000000 14 C 2.714500 2.521059 1.490517 0.000000 15 C 2.394461 2.891649 2.496941 1.393102 0.000000 16 H 2.172402 3.475997 3.988103 3.395523 2.171838 17 H 1.102371 2.211454 3.512174 3.805935 3.394248 18 H 2.151826 1.122426 2.178448 3.293277 3.834441 19 H 3.292504 2.178410 1.122436 2.151811 3.391591 20 H 3.805951 3.512289 2.211504 1.102366 2.165627 21 H 3.395498 3.987830 3.476114 2.172344 1.100628 22 H 2.120566 1.126118 2.169939 3.259828 3.473358 23 H 3.260665 2.169969 1.126111 2.120589 2.985772 16 17 18 19 20 16 H 0.000000 17 H 2.506437 0.000000 18 H 4.310939 2.495820 0.000000 19 H 4.931911 4.173058 2.288749 0.000000 20 H 4.306466 4.888555 4.174152 2.496298 0.000000 21 H 2.508855 4.306589 4.932356 4.310848 2.506150 22 H 3.824304 2.597928 1.800957 2.901034 4.217643 23 H 4.505894 4.218443 2.900341 1.800957 2.597490 21 22 23 21 H 0.000000 22 H 4.504379 0.000000 23 H 3.825133 2.259113 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 -1.467261 -1.139439 -0.243208 2 8 0 -2.154935 0.000412 0.218347 3 6 0 -1.466659 1.139816 -0.243395 4 6 0 -0.277056 0.704069 -1.026182 5 6 0 -0.277418 -0.704453 -1.026077 6 1 0 0.142756 1.348522 -1.802658 7 1 0 0.141952 -1.349373 -1.802409 8 8 0 -1.948765 2.219926 0.057808 9 8 0 -1.950094 -2.219231 0.057964 10 6 0 0.846012 0.698224 1.436320 11 6 0 1.303345 1.357050 0.297200 12 6 0 2.401694 0.761508 -0.515586 13 6 0 2.401403 -0.761464 -0.516400 14 6 0 1.303640 -1.357450 0.296839 15 6 0 0.846281 -0.699004 1.436139 16 1 0 0.348917 1.253857 2.245981 17 1 0 1.153152 2.444063 0.192000 18 1 0 2.352838 1.144999 -1.569336 19 1 0 2.351267 -1.143748 -1.570538 20 1 0 1.153680 -2.444492 0.191664 21 1 0 0.349432 -1.254998 2.245702 22 1 0 3.376233 1.129139 -0.087493 23 1 0 3.376244 -1.129973 -0.089768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577387 0.8581141 0.6509762 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 468.6220202999 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_en do_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) = -0.515047528044E-01 A.U. after 2 cycles Convg = 0.9759D-09 -V/T = 0.9996 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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.93D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19321 -1.18301 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678874 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206878 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826740 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 0.826735 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265277 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265257 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150335 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083441 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140041 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 4.140028 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083391 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861268 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909889 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 0.909898 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861293 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847288 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900630 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C 0.321116 2 O -0.258673 3 C 0.321126 4 C -0.206878 5 C -0.206937 6 H 0.173260 7 H 0.173265 8 O -0.265277 9 O -0.265257 10 C -0.150335 11 C -0.083441 12 C -0.140041 13 C -0.140028 14 C -0.083391 15 C -0.150351 16 H 0.152730 17 H 0.138732 18 H 0.090111 19 H 0.090102 20 H 0.138707 21 H 0.152712 22 H 0.099370 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 O -0.258673 3 C 0.321126 4 C -0.033618 5 C -0.033672 8 O -0.265277 9 O -0.265257 10 C 0.002395 11 C 0.055291 12 C 0.049440 13 C 0.049452 14 C 0.055316 15 C 0.002361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.115053 2 O -0.809766 3 C 1.114982 4 C -0.150654 5 C -0.150794 6 H 0.116778 7 H 0.116781 8 O -0.711008 9 O -0.711047 10 C -0.188874 11 C -0.066631 12 C -0.041858 13 C -0.041924 14 C -0.066409 15 C -0.189032 16 H 0.147469 17 H 0.098185 18 H 0.036097 19 H 0.036074 20 H 0.098142 21 H 0.147443 22 H 0.050484 23 H 0.050510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.115053 2 O -0.809766 3 C 1.114982 4 C -0.033877 5 C -0.034013 6 H 0.000000 7 H 0.000000 8 O -0.711008 9 O -0.711047 10 C -0.041405 11 C 0.031553 12 C 0.044723 13 C 0.044660 14 C 0.031733 15 C -0.041589 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= -0.0015 Z= -1.9276 Tot= 6.1663 N-N= 4.686220202999D+02 E-N=-7.403593570953D+02 KE=-1.462053275785D+02 Exact polarizability: 98.592 0.005 121.595 0.854 0.003 82.631 Approx polarizability: 66.329 0.008 116.031 0.820 0.004 72.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.5042 -0.6232 -0.4500 -0.0104 0.8546 1.4053 Low frequencies --- 3.3160 62.4902 111.7653 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5135801 23.5534828 8.9832318 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.5042 62.4901 111.7653 Red. masses -- 6.7028 4.3319 6.8033 Frc consts -- 2.5688 0.0100 0.0501 IR Inten -- 71.5719 1.5333 3.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 2 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 3 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 4 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 5 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 6 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 7 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.18 8 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 0.20 0.01 0.15 9 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 0.21 -0.01 0.15 10 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 11 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 12 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 13 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 14 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 15 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 16 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.37 0.00 -0.17 17 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 18 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 19 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 20 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 21 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 22 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 23 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.6087 166.3824 188.1758 Red. masses -- 7.1839 15.5211 2.2281 Frc consts -- 0.0546 0.2532 0.0465 IR Inten -- 0.2327 0.9927 0.4168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 2 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 3 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 4 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 5 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 6 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 7 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 8 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 9 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 10 6 -0.08 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 11 6 -0.12 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.03 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 14 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 15 6 0.07 0.08 0.03 -0.05 0.00 -0.01 0.02 -0.08 0.00 16 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 17 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 18 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 20 1 0.23 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 21 1 0.14 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 23 1 0.07 0.16 -0.11 -0.01 0.00 0.04 0.11 0.24 0.37 7 8 9 A A A Frequencies -- 221.9010 241.4462 340.4013 Red. masses -- 4.0736 3.2165 3.0432 Frc consts -- 0.1182 0.1105 0.2078 IR Inten -- 4.6958 0.6189 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 2 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 3 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 4 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 5 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 6 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 7 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 8 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 9 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 10 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 11 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 12 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 13 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 14 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 15 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 16 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 17 1 0.13 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 20 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 21 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 22 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 23 1 0.15 -0.01 0.21 0.08 -0.13 -0.35 0.03 0.00 -0.34 10 11 12 A A A Frequencies -- 392.3042 447.5473 492.4333 Red. masses -- 10.8383 7.7060 2.1133 Frc consts -- 0.9828 0.9094 0.3019 IR Inten -- 18.4928 0.2192 0.3102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 2 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 3 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 4 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 5 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 6 1 -0.20 0.01 0.11 0.08 0.18 0.37 -0.03 -0.05 -0.07 7 1 -0.20 -0.01 0.11 -0.08 0.18 -0.37 0.03 -0.05 0.07 8 8 0.32 0.28 -0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 9 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 10 6 0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 0.08 11 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 12 6 0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 13 6 0.05 0.00 0.05 0.00 0.04 0.03 0.01 0.01 -0.01 14 6 -0.03 0.01 -0.06 0.06 0.00 0.07 0.09 -0.03 0.06 15 6 0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 16 1 0.07 0.00 -0.01 0.10 0.06 0.02 0.53 0.06 0.26 17 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 18 1 0.17 0.01 0.05 0.03 0.01 -0.04 0.14 0.04 0.02 19 1 0.17 -0.01 0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 20 1 -0.10 0.02 -0.12 0.02 0.02 0.02 0.13 -0.03 0.06 21 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 22 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 23 1 -0.01 0.00 0.18 0.02 0.08 0.01 0.09 0.01 -0.19 13 14 15 A A A Frequencies -- 549.6699 583.2228 600.5748 Red. masses -- 6.4136 5.5397 5.4343 Frc consts -- 1.1417 1.1102 1.1549 IR Inten -- 11.8611 0.8299 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 2 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 3 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 4 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 5 6 -0.19 -0.13 0.01 0.06 0.05 0.02 0.04 0.01 0.05 6 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 7 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.00 0.06 8 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 9 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 10 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 11 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 12 6 0.06 0.09 -0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 13 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 14 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 15 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 16 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 0.15 -0.19 -0.01 17 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 18 1 0.05 0.05 -0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 19 1 -0.05 0.05 0.07 -0.28 0.17 0.12 0.11 0.03 0.08 20 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 21 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 0.00 22 1 0.08 0.10 -0.12 0.19 0.14 -0.09 -0.16 -0.13 0.28 23 1 -0.08 0.10 0.12 -0.19 0.14 0.08 -0.16 0.13 0.28 16 17 18 A A A Frequencies -- 677.8672 698.3330 732.3252 Red. masses -- 7.2718 12.1321 5.9024 Frc consts -- 1.9687 3.4859 1.8650 IR Inten -- 6.6316 1.3961 5.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 2 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 3 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 4 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 5 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 6 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 7 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 8 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 9 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 10 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 12 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 13 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 14 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 15 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 16 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 17 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 18 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 19 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 20 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 21 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 22 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 23 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 19 20 21 A A A Frequencies -- 773.3613 800.3513 801.8314 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2923 0.9442 62.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 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 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 5 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 6 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.07 -0.01 0.06 7 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.07 0.01 0.06 8 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 11 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 13 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 14 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 15 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 16 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 17 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 19 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 20 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 21 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 22 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 23 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 22 23 24 A A A Frequencies -- 879.6873 895.8606 974.0066 Red. masses -- 1.5249 1.1396 1.5967 Frc consts -- 0.6953 0.5389 0.8925 IR Inten -- 1.6585 15.7302 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 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 0.02 0.00 3 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 4 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 5 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 6 1 -0.01 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 7 1 0.02 0.06 0.01 0.35 -0.09 0.31 -0.30 0.15 -0.31 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 11 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 12 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 13 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 14 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 15 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 16 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 17 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 18 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 19 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 20 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 21 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 22 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 23 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 0.12 -0.03 -0.14 25 26 27 A A A Frequencies -- 980.7667 982.9097 995.1614 Red. masses -- 1.3120 1.4264 1.8985 Frc consts -- 0.7436 0.8119 1.1078 IR Inten -- 1.7842 6.1646 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 4 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 6 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.34 -0.15 -0.31 7 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 8 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 11 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 12 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 13 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 14 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 15 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 16 1 -0.19 -0.01 -0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 17 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 18 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 19 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 20 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 21 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 23 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 28 29 30 A A A Frequencies -- 1058.7396 1060.4154 1071.4169 Red. masses -- 2.1782 1.6528 1.9827 Frc consts -- 1.4385 1.0950 1.3410 IR Inten -- 1.7671 2.3377 7.1283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 2 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.16 0.00 3 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 4 6 0.03 0.02 -0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 5 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 6 1 0.04 0.19 0.11 -0.05 -0.19 -0.22 -0.56 0.30 0.08 7 1 0.05 -0.20 0.11 0.05 -0.19 0.22 0.56 0.30 -0.08 8 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 9 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 10 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 11 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 12 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.02 0.00 0.04 14 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 15 6 -0.01 0.02 0.02 0.05 -0.01 -0.04 0.02 0.00 0.00 16 1 -0.09 -0.16 0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 17 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 18 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 1 0.07 -0.18 -0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 20 1 -0.25 -0.09 0.45 0.22 -0.01 0.07 0.04 -0.03 0.04 21 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 1 0.07 0.16 -0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 23 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 31 32 33 A A A Frequencies -- 1094.0558 1099.5520 1099.6770 Red. masses -- 1.5979 2.3340 1.7804 Frc consts -- 1.1269 1.6626 1.2685 IR Inten -- 5.1851 7.7854 13.9661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.02 0.00 2 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 3 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 4 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 5 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 0.00 6 1 -0.27 0.55 0.16 -0.42 0.43 0.29 -0.02 -0.11 -0.13 7 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.00 -0.13 0.15 8 8 -0.02 0.05 0.02 0.04 -0.07 -0.02 0.00 0.01 0.00 9 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 11 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 0.03 12 6 -0.03 -0.03 0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 13 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 14 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 16 1 0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 0.34 -0.19 17 1 -0.03 -0.03 -0.16 -0.03 0.01 0.06 -0.05 -0.11 -0.16 18 1 -0.06 0.05 0.05 0.00 0.03 0.00 -0.08 0.25 0.10 19 1 -0.06 -0.05 0.05 -0.01 -0.04 0.01 0.08 0.25 -0.10 20 1 -0.03 0.03 -0.16 -0.04 0.00 0.05 0.05 -0.11 0.16 21 1 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.14 0.34 0.19 22 1 0.05 -0.19 -0.01 0.00 0.02 0.03 -0.23 0.18 0.23 23 1 0.05 0.19 -0.01 -0.02 -0.03 0.04 0.23 0.18 -0.22 34 35 36 A A A Frequencies -- 1165.4763 1170.7384 1182.0057 Red. masses -- 1.2130 1.1503 1.2224 Frc consts -- 0.9708 0.9289 1.0062 IR Inten -- 1.6723 1.5586 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 1 -0.12 0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 7 1 -0.12 -0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 11 6 0.01 0.04 0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 12 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 13 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 14 6 0.01 -0.04 0.02 0.02 0.00 0.00 0.05 0.04 0.01 15 6 -0.02 -0.03 0.04 0.00 0.01 0.00 0.01 0.02 -0.04 16 1 -0.03 0.01 0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 17 1 0.05 0.03 -0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 18 1 0.26 -0.35 -0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 19 1 0.26 0.35 -0.19 0.05 0.41 -0.09 0.00 0.11 -0.03 20 1 0.05 -0.03 -0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 21 1 -0.03 -0.01 0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 22 1 -0.22 0.36 0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 23 1 -0.22 -0.36 0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 37 38 39 A A A Frequencies -- 1201.5077 1204.1169 1208.9186 Red. masses -- 1.4134 1.1512 3.0553 Frc consts -- 1.2021 0.9834 2.6309 IR Inten -- 1.1267 33.5884 233.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 2 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 3 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 4 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 5 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 6 1 0.07 0.00 0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 7 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 10 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 11 6 -0.03 0.08 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 12 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 14 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 15 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 16 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 17 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 18 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 19 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 20 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 21 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 22 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 23 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4209 1306.5435 1335.6825 Red. masses -- 1.1164 2.8473 1.3215 Frc consts -- 1.0121 2.8637 1.3891 IR Inten -- 2.6958 10.9672 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.04 -0.05 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 5 6 0.02 0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 6 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 7 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 8 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 10 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 11 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 12 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 13 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 14 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 15 6 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.06 0.04 16 1 0.02 0.04 -0.04 -0.01 -0.08 0.05 -0.07 -0.39 0.22 17 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 18 1 -0.25 0.39 0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 19 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 20 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 21 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 0.07 -0.39 -0.22 22 1 -0.19 0.35 0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 23 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4567 1391.4759 1403.8807 Red. masses -- 1.1682 6.0000 1.4345 Frc consts -- 1.3326 6.8447 1.6658 IR Inten -- 13.8639 196.4173 10.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.29 -0.18 -0.20 -0.02 0.01 0.01 2 8 -0.02 0.00 0.02 -0.23 0.00 0.16 0.01 0.00 -0.01 3 6 0.03 0.02 -0.02 0.29 0.18 -0.20 -0.02 -0.01 0.01 4 6 -0.01 0.00 0.01 -0.10 0.02 0.07 0.00 0.00 -0.01 5 6 -0.01 0.00 0.01 -0.10 -0.02 0.07 0.00 0.00 -0.01 6 1 -0.05 0.04 0.01 -0.17 0.20 0.15 0.04 -0.02 0.00 7 1 0.01 0.00 0.02 -0.21 -0.21 0.15 0.04 0.02 0.00 8 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 11 6 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.02 0.04 0.00 12 6 -0.03 -0.05 0.02 0.03 0.03 -0.02 0.08 -0.08 -0.05 13 6 0.03 -0.05 -0.02 0.00 0.03 0.00 0.08 0.08 -0.06 14 6 0.01 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 16 1 0.01 0.04 -0.02 0.00 -0.01 0.02 -0.01 0.04 0.00 17 1 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.10 0.04 0.10 18 1 0.42 0.23 0.08 -0.37 -0.18 -0.06 -0.48 -0.12 -0.03 19 1 -0.45 0.24 -0.09 0.11 -0.08 0.03 -0.48 0.12 -0.03 20 1 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.10 -0.04 0.10 21 1 -0.01 0.04 0.03 0.01 -0.03 0.00 -0.01 -0.04 0.00 22 1 0.07 0.24 -0.40 -0.06 -0.21 0.34 -0.11 -0.17 0.41 23 1 -0.07 0.26 0.42 0.02 -0.07 -0.11 -0.11 0.17 0.42 46 47 48 A A A Frequencies -- 1408.2403 1441.4105 1479.9259 Red. masses -- 2.0990 2.3164 5.6564 Frc consts -- 2.4525 2.8356 7.2991 IR Inten -- 1.5345 3.1205 98.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 6 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 7 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 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 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 11 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 12 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 13 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 14 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 15 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 16 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 17 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 18 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 19 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 20 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 21 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 22 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 23 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 49 50 51 A A A Frequencies -- 1544.9707 1672.3830 1695.2019 Red. masses -- 4.5397 9.5405 8.4340 Frc consts -- 6.3843 15.7215 14.2800 IR Inten -- 2.7957 13.5421 18.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 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 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 0.01 0.33 0.03 -0.02 0.00 0.00 5 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 6 1 0.01 0.01 -0.04 0.04 0.05 -0.21 0.05 0.01 0.04 7 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 11 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 12 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 13 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 14 6 -0.15 0.01 0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 15 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 16 1 0.13 0.15 -0.32 0.02 0.02 0.06 -0.04 0.30 0.00 17 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 18 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 19 1 0.10 0.13 -0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 20 1 0.19 0.05 -0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 21 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 0.04 0.30 0.00 22 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 23 1 0.05 0.09 -0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3519 2175.7770 2985.5610 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9181 5.7043 IR Inten -- 616.7887 199.8271 0.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.49 -0.17 0.24 0.53 -0.15 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 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 8 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 20 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 55 56 57 A A A Frequencies -- 3008.0803 3078.3716 3079.2640 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8567 5.8770 IR Inten -- 11.2866 6.3362 2.0307 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 0.04 0.00 0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 13 6 0.04 0.00 0.05 0.02 -0.02 -0.03 -0.02 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 0.01 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 0.00 0.14 -0.36 0.04 -0.19 0.54 0.04 -0.19 0.55 19 1 0.00 -0.14 -0.36 0.04 0.20 0.56 -0.04 -0.18 -0.52 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 0.01 0.00 0.00 0.00 22 1 -0.51 -0.20 -0.21 -0.33 -0.11 -0.16 -0.37 -0.13 -0.18 23 1 -0.51 0.20 -0.21 -0.35 0.12 -0.17 0.35 -0.12 0.17 58 59 60 A A A Frequencies -- 3164.4404 3165.4098 3179.5292 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3608 6.4201 IR Inten -- 49.7355 10.4881 45.9748 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 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 11 6 0.01 -0.06 0.01 0.01 -0.05 0.01 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 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 15 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 16 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 17 1 -0.10 0.69 -0.07 -0.09 0.66 -0.07 -0.02 0.16 -0.02 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.09 0.66 0.07 -0.10 -0.68 -0.07 0.02 0.16 0.02 21 1 -0.07 -0.08 0.11 0.08 0.10 -0.14 0.31 0.35 -0.51 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 -- 3189.8977 3220.2130 3227.0216 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6020 6.6720 IR Inten -- 73.9044 52.7935 86.2381 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 -0.27 -0.41 0.50 -0.27 -0.42 0.50 7 1 0.01 -0.02 -0.02 0.28 -0.42 -0.50 -0.27 0.41 0.50 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 0.02 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 -0.02 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 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 21 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 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 -- 1434.909552103.148212772.36143 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 0.00001 Z 0.01764 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25774 0.85811 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.8 (Joules/Mol) 116.08911 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.91 160.81 163.46 239.39 270.74 (Kelvin) 319.27 347.39 489.76 564.44 643.92 708.50 790.85 839.13 864.09 975.30 1004.74 1053.65 1112.69 1151.53 1153.66 1265.67 1288.94 1401.38 1411.10 1414.19 1431.81 1523.29 1525.70 1541.53 1574.10 1582.01 1582.19 1676.86 1684.43 1700.64 1728.70 1732.45 1739.36 1784.69 1879.82 1921.75 2001.99 2002.02 2019.87 2026.14 2073.87 2129.28 2222.87 2406.18 2439.01 3020.50 3130.45 4295.55 4327.95 4429.08 4430.37 4552.92 4554.31 4574.63 4589.55 4633.16 4642.96 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148858 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.444 99.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.556 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339121D-68 -68.469645 -157.657184 Total V=0 0.420885D+17 16.624163 38.278550 Vib (Bot) 0.350688D-82 -82.455079 -189.859837 Vib (Bot) 1 0.330359D+01 0.518987 1.195011 Vib (Bot) 2 0.183182D+01 0.262884 0.605313 Vib (Bot) 3 0.180138D+01 0.255605 0.588552 Vib (Bot) 4 0.121264D+01 0.083731 0.192798 Vib (Bot) 5 0.106428D+01 0.027058 0.062302 Vib (Bot) 6 0.890693D+00 -0.050272 -0.115756 Vib (Bot) 7 0.811573D+00 -0.090672 -0.208781 Vib (Bot) 8 0.545350D+00 -0.263325 -0.606327 Vib (Bot) 9 0.456876D+00 -0.340201 -0.783342 Vib (Bot) 10 0.383933D+00 -0.415745 -0.957287 Vib (Bot) 11 0.335992D+00 -0.473671 -1.090669 Vib (Bot) 12 0.285594D+00 -0.544251 -1.253185 Vib (Bot) 13 0.260432D+00 -0.584305 -1.345412 Vib (Bot) 14 0.248481D+00 -0.604707 -1.392388 Vib (V=0) 0.435240D+03 2.638729 6.075897 Vib (V=0) 1 0.384122D+01 0.584469 1.345789 Vib (V=0) 2 0.239884D+01 0.380001 0.874984 Vib (V=0) 3 0.236948D+01 0.374654 0.862672 Vib (V=0) 4 0.181167D+01 0.258080 0.594252 Vib (V=0) 5 0.167588D+01 0.224244 0.516340 Vib (V=0) 6 0.152144D+01 0.182254 0.419655 Vib (V=0) 7 0.145323D+01 0.162335 0.373790 Vib (V=0) 8 0.123987D+01 0.093376 0.215006 Vib (V=0) 9 0.117730D+01 0.070887 0.163224 Vib (V=0) 10 0.113040D+01 0.053232 0.122572 Vib (V=0) 11 0.110240D+01 0.042341 0.097493 Vib (V=0) 12 0.107582D+01 0.031738 0.073079 Vib (V=0) 13 0.106376D+01 0.026844 0.061809 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015119 13.850322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001665 -0.000013426 0.000008181 2 8 0.000000226 0.000001338 -0.000001999 3 6 0.000010622 0.000010547 -0.000000082 4 6 0.000005093 0.000022360 -0.000006474 5 6 0.000017483 -0.000013191 -0.000017434 6 1 -0.000007884 -0.000006384 0.000000318 7 1 -0.000007795 -0.000002954 0.000001117 8 8 -0.000009115 -0.000000409 -0.000000953 9 8 0.000002130 -0.000000003 -0.000000321 10 6 -0.000022215 -0.000019043 0.000067252 11 6 -0.000000367 0.000023353 -0.000048113 12 6 0.000019794 0.000009698 -0.000002266 13 6 0.000016836 -0.000007135 -0.000004036 14 6 -0.000011772 -0.000019488 -0.000061400 15 6 -0.000021796 0.000006865 0.000049055 16 1 -0.000004158 0.000000819 0.000002419 17 1 0.000008108 0.000003043 -0.000009154 18 1 0.000001375 0.000004358 0.000004640 19 1 0.000007507 0.000002515 0.000006036 20 1 -0.000003480 0.000001160 0.000008556 21 1 0.000001193 0.000000657 0.000000369 22 1 -0.000001125 -0.000003090 0.000001969 23 1 0.000001005 -0.000001590 0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067252 RMS 0.000016519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074000 RMS 0.000009351 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 --- -0.06637 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05168 Eigenvalues --- 0.05807 0.07206 0.07236 0.07875 0.07963 Eigenvalues --- 0.08726 0.10414 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14512 0.16723 0.17271 0.25170 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35262 0.35500 0.36199 Eigenvalues --- 0.37232 0.37825 0.38936 0.39521 0.40343 Eigenvalues --- 0.40587 0.44246 0.49741 0.53856 0.60792 Eigenvalues --- 0.67280 1.17462 1.183561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D18 D20 1 0.57043 0.57036 -0.14527 0.13517 -0.13509 R13 R12 R23 D45 D83 1 0.12685 -0.12600 -0.12597 0.11277 -0.11273 Angle between quadratic step and forces= 80.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045276 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R2 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R5 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66172 -0.00002 0.00000 -0.00006 -0.00006 2.66166 R8 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R9 4.08609 0.00000 0.00000 0.00023 0.00023 4.08632 R10 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R11 4.08647 -0.00001 0.00000 -0.00015 -0.00015 4.08632 R12 2.63263 -0.00007 0.00000 -0.00014 -0.00014 2.63249 R13 2.64038 -0.00001 0.00000 0.00003 0.00003 2.64040 R14 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R15 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R16 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R17 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R18 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R19 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R20 2.81667 0.00000 0.00000 0.00003 0.00003 2.81670 R21 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R22 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.63258 -0.00006 0.00000 -0.00009 -0.00009 2.63249 R24 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R25 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 A1 1.90272 0.00001 0.00000 0.00001 0.00001 1.90272 A2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A3 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A4 1.88436 -0.00001 0.00000 -0.00002 -0.00002 1.88433 A5 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A6 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A7 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A8 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A9 2.10336 0.00000 0.00000 -0.00007 -0.00007 2.10329 A10 1.74546 0.00000 0.00000 0.00025 0.00025 1.74572 A11 2.20162 0.00000 0.00000 0.00008 0.00008 2.20170 A12 1.87772 0.00000 0.00000 -0.00015 -0.00015 1.87757 A13 1.54680 0.00000 0.00000 -0.00008 -0.00008 1.54671 A14 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A15 2.10322 0.00000 0.00000 0.00007 0.00007 2.10329 A16 1.74605 0.00000 0.00000 -0.00033 -0.00033 1.74572 A17 2.20177 0.00000 0.00000 -0.00007 -0.00007 2.20170 A18 1.87740 0.00000 0.00000 0.00017 0.00017 1.87757 A19 1.54661 0.00000 0.00000 0.00010 0.00010 1.54671 A20 2.06320 0.00001 0.00000 0.00007 0.00007 2.06326 A21 2.10718 -0.00001 0.00000 -0.00002 -0.00002 2.10716 A22 2.10020 -0.00001 0.00000 -0.00007 -0.00007 2.10013 A23 1.68876 -0.00001 0.00000 -0.00015 -0.00015 1.68861 A24 1.65508 0.00002 0.00000 0.00012 0.00012 1.65520 A25 1.71105 0.00000 0.00000 0.00005 0.00005 1.71110 A26 2.09304 -0.00001 0.00000 -0.00002 -0.00002 2.09303 A27 2.09397 0.00000 0.00000 -0.00005 -0.00005 2.09392 A28 2.02901 0.00001 0.00000 0.00006 0.00006 2.02907 A29 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A30 1.92128 0.00001 0.00000 0.00003 0.00003 1.92130 A31 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A32 1.91894 -0.00001 0.00000 -0.00004 -0.00004 1.91890 A33 1.90374 0.00001 0.00000 0.00003 0.00003 1.90377 A34 1.85774 0.00000 0.00000 -0.00003 -0.00003 1.85771 A35 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A36 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A37 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A38 1.92126 0.00000 0.00000 0.00005 0.00005 1.92130 A39 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A40 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85771 A41 1.65485 0.00002 0.00000 0.00035 0.00035 1.65520 A42 1.68862 -0.00001 0.00000 -0.00001 -0.00001 1.68861 A43 1.71120 0.00000 0.00000 -0.00011 -0.00011 1.71110 A44 2.09325 -0.00001 0.00000 -0.00023 -0.00023 2.09303 A45 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02907 A46 2.09375 0.00001 0.00000 0.00017 0.00017 2.09392 A47 2.06328 0.00001 0.00000 -0.00002 -0.00002 2.06326 A48 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10013 A49 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 D1 0.00914 0.00000 0.00000 0.00006 0.00006 0.00921 D2 -3.12436 0.00000 0.00000 0.00002 0.00002 -3.12435 D3 -0.00562 0.00000 0.00000 -0.00004 -0.00004 -0.00566 D4 -2.68730 0.00000 0.00000 -0.00005 -0.00005 -2.68735 D5 1.94920 0.00000 0.00000 0.00002 0.00002 1.94921 D6 3.12576 0.00000 0.00000 0.00002 0.00002 3.12578 D7 0.44407 0.00000 0.00000 0.00001 0.00001 0.44409 D8 -1.20261 0.00000 0.00000 0.00008 0.00008 -1.20254 D9 -0.00915 0.00000 0.00000 -0.00006 -0.00006 -0.00921 D10 3.12460 0.00000 0.00000 -0.00025 -0.00025 3.12435 D11 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D12 2.68729 0.00000 0.00000 0.00006 0.00006 2.68735 D13 -1.94931 0.00000 0.00000 0.00010 0.00010 -1.94921 D14 -3.12605 0.00000 0.00000 0.00028 0.00028 -3.12578 D15 -0.44439 0.00000 0.00000 0.00031 0.00031 -0.44409 D16 1.20219 0.00001 0.00000 0.00034 0.00034 1.20254 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D19 -1.86295 0.00000 0.00000 0.00030 0.00030 -1.86265 D20 -2.64828 0.00000 0.00000 0.00003 0.00003 -2.64825 D21 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D22 1.77196 0.00000 0.00000 0.00033 0.00033 1.77228 D23 1.86243 0.00000 0.00000 0.00022 0.00022 1.86266 D24 -1.77256 0.00000 0.00000 0.00028 0.00028 -1.77228 D25 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D26 0.94338 0.00000 0.00000 -0.00039 -0.00039 0.94299 D27 3.05416 -0.00001 0.00000 -0.00042 -0.00042 3.05374 D28 -1.17995 0.00000 0.00000 -0.00032 -0.00032 -1.18027 D29 -1.00358 0.00000 0.00000 -0.00044 -0.00044 -1.00402 D30 1.10720 -0.00001 0.00000 -0.00046 -0.00046 1.10674 D31 -3.12691 0.00001 0.00000 -0.00037 -0.00037 -3.12728 D32 3.05111 0.00000 0.00000 -0.00046 -0.00046 3.05064 D33 -1.12130 -0.00001 0.00000 -0.00049 -0.00049 -1.12178 D34 0.92778 0.00000 0.00000 -0.00039 -0.00039 0.92739 D35 -3.05355 0.00000 0.00000 -0.00020 -0.00020 -3.05374 D36 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 17:33:26 2010.