Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_20981/Gau-21019.inp -scrdir=/var/condor/execute/dir_20981/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 21020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 25-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=660MB %NoSave %Chk=chk.chk %NoSave %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=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=6/2; 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=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ---------- Endo Opt 4 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 1 B5 2 A4 4 D3 0 H 4 B6 3 A5 1 D4 0 H 4 B7 3 A6 1 D5 0 C 2 B8 1 A7 4 D6 0 C 9 B9 2 A8 1 D7 0 H 3 B10 1 A9 2 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 2 D10 0 H 13 B13 3 A12 1 D11 0 C 2 B14 1 A13 4 D12 0 H 15 B15 2 A14 1 D13 0 C 10 B16 9 A15 2 D14 0 C 9 B17 2 A16 1 D15 0 O 17 B18 10 A17 9 D16 0 O 17 B19 10 A18 9 D17 0 O 18 B20 9 A19 2 D18 0 H 9 B21 2 A20 1 D19 0 H 10 B22 9 A21 2 D20 0 Variables: B1 1.55723 B2 2.55811 B3 1.55724 B4 1.08207 B5 1.0832 B6 1.08207 B7 1.08319 B8 2.2 B9 1.31601 B10 1.08007 B11 1.08007 B12 1.55721 B13 1.0832 B14 1.55719 B15 1.0832 B16 1.48397 B17 1.48396 B18 1.39826 B19 1.18829 B20 1.18826 B21 1.07 B22 1.07 A1 75.22405 A2 35.03845 A3 109.53994 A4 108.59432 A5 109.53911 A6 108.59563 A7 114.78132 A8 99.90868 A9 146.64983 A10 111.67693 A11 88.16966 A12 108.59605 A13 107.00658 A14 108.59637 A15 109.36569 A16 150.72839 A17 105.30381 A18 131.84691 A19 131.85194 A20 58.582 A21 109.49231 D1 179.9952 D2 121.46051 D3 -121.04946 D4 -121.45943 D5 121.04899 D6 -68.2392 D7 62.3038 D8 175.143 D9 -177.12744 D10 -56.26123 D11 -90.64391 D12 60.37292 D13 60.67587 D14 -180. D15 -117.68507 D16 0. D17 -179.99622 D18 -0.00535 D19 169.17587 D20 60.02685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5572 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5639 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0821 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0832 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5572 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.879 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.362 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5572 calculate D2E/DX2 analytically ! ! R13 R(3,23) 1.9669 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.316 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.484 calculate D2E/DX2 analytically ! ! R18 R(9,22) 1.07 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.484 calculate D2E/DX2 analytically ! ! R20 R(10,23) 1.07 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0832 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.5639 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0832 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.3983 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.1883 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3983 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.1883 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.0926 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5399 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.5943 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.305 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.4604 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.7975 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 114.7813 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 111.6769 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 107.0066 calculate D2E/DX2 analytically ! ! A10 A(1,2,22) 143.1008 calculate D2E/DX2 analytically ! ! A11 A(9,2,12) 96.7942 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 114.7846 calculate D2E/DX2 analytically ! ! A13 A(12,2,15) 111.6804 calculate D2E/DX2 analytically ! ! A14 A(12,2,22) 87.9012 calculate D2E/DX2 analytically ! ! A15 A(15,2,22) 92.9835 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 107.9874 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 111.6811 calculate D2E/DX2 analytically ! ! A18 A(4,3,13) 107.0137 calculate D2E/DX2 analytically ! ! A19 A(4,3,23) 131.755 calculate D2E/DX2 analytically ! ! A20 A(10,3,11) 110.3142 calculate D2E/DX2 analytically ! ! A21 A(10,3,13) 107.9876 calculate D2E/DX2 analytically ! ! A22 A(11,3,13) 111.682 calculate D2E/DX2 analytically ! ! A23 A(11,3,23) 104.4513 calculate D2E/DX2 analytically ! ! A24 A(13,3,23) 87.2319 calculate D2E/DX2 analytically ! ! A25 A(1,4,3) 110.093 calculate D2E/DX2 analytically ! ! A26 A(1,4,7) 110.3044 calculate D2E/DX2 analytically ! ! A27 A(1,4,8) 110.4591 calculate D2E/DX2 analytically ! ! A28 A(3,4,7) 109.5391 calculate D2E/DX2 analytically ! ! A29 A(3,4,8) 108.5956 calculate D2E/DX2 analytically ! ! A30 A(7,4,8) 107.7986 calculate D2E/DX2 analytically ! ! A31 A(2,9,10) 99.9087 calculate D2E/DX2 analytically ! ! A32 A(2,9,18) 150.7284 calculate D2E/DX2 analytically ! ! A33 A(10,9,18) 109.3629 calculate D2E/DX2 analytically ! ! A34 A(10,9,22) 109.4929 calculate D2E/DX2 analytically ! ! A35 A(18,9,22) 109.4929 calculate D2E/DX2 analytically ! ! A36 A(3,10,9) 113.4311 calculate D2E/DX2 analytically ! ! A37 A(3,10,17) 137.2033 calculate D2E/DX2 analytically ! ! A38 A(9,10,17) 109.3657 calculate D2E/DX2 analytically ! ! A39 A(9,10,23) 109.4923 calculate D2E/DX2 analytically ! ! A40 A(17,10,23) 109.4915 calculate D2E/DX2 analytically ! ! A41 A(3,13,14) 108.596 calculate D2E/DX2 analytically ! ! A42 A(3,13,15) 110.0945 calculate D2E/DX2 analytically ! ! A43 A(14,13,15) 110.4581 calculate D2E/DX2 analytically ! ! A44 A(2,15,13) 110.0917 calculate D2E/DX2 analytically ! ! A45 A(2,15,16) 108.5964 calculate D2E/DX2 analytically ! ! A46 A(13,15,16) 110.4627 calculate D2E/DX2 analytically ! ! A47 A(10,17,19) 105.3038 calculate D2E/DX2 analytically ! ! A48 A(10,17,20) 131.8469 calculate D2E/DX2 analytically ! ! A49 A(19,17,20) 122.8493 calculate D2E/DX2 analytically ! ! A50 A(9,18,19) 105.3039 calculate D2E/DX2 analytically ! ! A51 A(9,18,21) 131.8519 calculate D2E/DX2 analytically ! ! A52 A(19,18,21) 122.8442 calculate D2E/DX2 analytically ! ! A53 A(17,19,18) 110.6637 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.2392 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -177.1274 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 60.3729 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,22) -59.4965 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 53.2213 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -55.6669 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,15) -178.1666 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,22) 61.964 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) 170.7113 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,12) 61.8231 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,15) -60.6765 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,22) 179.454 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) -0.0049 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 120.9971 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -119.9313 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -121.0082 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) -0.0062 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 119.0654 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 119.9204 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -119.0776 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) -0.006 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 62.3038 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) -117.6851 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,10) 179.9957 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,18) 0.0068 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,10) -62.3071 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,18) 117.704 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -60.3772 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 60.6759 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,13) 68.233 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,16) -170.7139 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 177.1253 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,16) -61.8216 calculate D2E/DX2 analytically ! ! D34 D(22,2,15,13) 88.1993 calculate D2E/DX2 analytically ! ! D35 D(22,2,15,16) -150.7476 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 55.6734 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,7) -65.786 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,8) 176.7224 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,1) 177.1316 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,7) 55.6722 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,8) -61.8194 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,1) -60.3595 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,7) 178.181 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,8) 60.6895 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,1) 41.4966 calculate D2E/DX2 analytically ! ! D46 D(23,3,4,7) -79.9628 calculate D2E/DX2 analytically ! ! D47 D(23,3,4,8) 162.5456 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,9) -57.7006 calculate D2E/DX2 analytically ! ! D49 D(4,3,10,17) 122.3027 calculate D2E/DX2 analytically ! ! D50 D(11,3,10,9) 179.9976 calculate D2E/DX2 analytically ! ! D51 D(11,3,10,17) 0.0009 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,9) 57.6946 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,17) -122.302 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,14) -60.6933 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,15) 60.3556 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,14) -176.7261 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,15) -55.6772 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) 61.815 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) -177.1361 calculate D2E/DX2 analytically ! ! D60 D(23,3,13,14) 166.2717 calculate D2E/DX2 analytically ! ! D61 D(23,3,13,15) -72.6794 calculate D2E/DX2 analytically ! ! D62 D(2,9,10,3) 0.0024 calculate D2E/DX2 analytically ! ! D63 D(2,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D64 D(2,9,10,23) 60.0269 calculate D2E/DX2 analytically ! ! D65 D(18,9,10,3) 179.9966 calculate D2E/DX2 analytically ! ! D66 D(18,9,10,17) -0.0058 calculate D2E/DX2 analytically ! ! D67 D(18,9,10,23) -119.9789 calculate D2E/DX2 analytically ! ! D68 D(22,9,10,3) -60.0299 calculate D2E/DX2 analytically ! ! D69 D(22,9,10,17) 119.9677 calculate D2E/DX2 analytically ! ! D70 D(22,9,10,23) -0.0055 calculate D2E/DX2 analytically ! ! D71 D(2,9,18,19) 179.9978 calculate D2E/DX2 analytically ! ! D72 D(2,9,18,21) -0.0054 calculate D2E/DX2 analytically ! ! D73 D(10,9,18,19) 0.0094 calculate D2E/DX2 analytically ! ! D74 D(10,9,18,21) -179.9937 calculate D2E/DX2 analytically ! ! D75 D(22,9,18,19) -119.9641 calculate D2E/DX2 analytically ! ! D76 D(22,9,18,21) 60.0328 calculate D2E/DX2 analytically ! ! D77 D(3,10,17,19) 179.9967 calculate D2E/DX2 analytically ! ! D78 D(3,10,17,20) 0.0005 calculate D2E/DX2 analytically ! ! D79 D(9,10,17,19) 0.0 calculate D2E/DX2 analytically ! ! D80 D(9,10,17,20) -179.9962 calculate D2E/DX2 analytically ! ! D81 D(23,10,17,19) 119.9736 calculate D2E/DX2 analytically ! ! D82 D(23,10,17,20) -60.0226 calculate D2E/DX2 analytically ! ! D83 D(3,13,15,2) 0.0128 calculate D2E/DX2 analytically ! ! D84 D(3,13,15,16) -119.9159 calculate D2E/DX2 analytically ! ! D85 D(14,13,15,2) 119.94 calculate D2E/DX2 analytically ! ! D86 D(14,13,15,16) 0.0113 calculate D2E/DX2 analytically ! ! D87 D(10,17,19,18) 0.0062 calculate D2E/DX2 analytically ! ! D88 D(20,17,19,18) -179.9972 calculate D2E/DX2 analytically ! ! D89 D(9,18,19,17) -0.0094 calculate D2E/DX2 analytically ! ! D90 D(21,18,19,17) 179.9934 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.557231 3 6 0 2.473517 0.000000 0.652421 4 6 0 1.468682 -0.000075 -0.537247 5 1 0 -0.532264 -0.869822 -0.361914 6 1 0 -0.529481 0.879585 -0.345394 7 1 0 1.641727 -0.869995 -1.157068 8 1 0 1.650340 0.879422 -1.142876 9 6 0 0.740411 -1.855113 2.479374 10 6 0 1.976319 -1.855143 2.027243 11 1 0 3.496785 -0.050274 0.310444 12 1 0 -1.002433 -0.050248 1.956180 13 6 0 2.204956 1.294280 1.475593 14 1 0 2.374204 2.151857 0.835881 15 6 0 0.736204 1.294375 2.012680 16 1 0 0.194173 2.151871 1.632899 17 6 0 2.687083 -3.053563 2.537915 18 6 0 0.526948 -3.053588 3.328030 19 8 0 1.748343 -3.734389 3.319185 20 8 0 3.798944 -3.442504 2.381346 21 8 0 -0.423446 -3.442703 3.925788 22 1 0 0.572605 -0.972070 3.059871 23 1 0 2.479105 -0.972067 2.362330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557231 0.000000 3 C 2.558112 2.633812 0.000000 4 C 1.563861 2.558098 1.557242 0.000000 5 H 1.082071 2.173249 3.289405 2.188833 0.000000 6 H 1.083197 2.161944 3.284402 2.191635 1.749487 7 H 2.188827 3.289312 2.173250 1.082074 2.314845 8 H 2.191614 3.284446 2.161966 1.083191 2.904053 9 C 3.183857 2.200000 3.127756 3.615460 3.265489 10 C 3.384835 2.751055 2.361969 3.205555 3.601655 11 H 3.510899 3.712750 1.080071 2.198705 4.166169 12 H 2.198645 1.080073 3.712754 3.510856 2.503262 13 C 2.952011 2.558058 1.557208 2.503793 3.943621 14 H 3.311500 3.284460 2.161945 2.708553 4.360369 15 C 2.503654 1.557189 2.558118 2.951991 3.454194 16 H 2.708248 2.161938 3.284401 3.311310 3.692914 17 C 4.794337 4.184065 3.595128 4.501656 4.852002 18 C 4.547291 3.569005 4.502489 5.015094 4.416610 19 O 5.293331 4.484066 4.645769 5.375442 5.192052 20 O 5.652753 5.192492 4.073914 5.079234 5.736160 21 O 5.238637 4.200187 5.564128 5.945630 5.001594 22 H 3.261228 1.879022 3.217794 3.832360 3.597194 23 H 3.559702 2.781917 1.966910 3.220756 4.062057 6 7 8 9 10 6 H 0.000000 7 H 2.904132 0.000000 8 H 2.321120 1.749496 0.000000 9 C 4.131647 3.873828 4.628861 0.000000 10 C 4.403087 3.349971 4.199258 1.316014 0.000000 11 H 4.183967 2.503353 2.527021 3.944528 2.918350 12 H 2.526958 4.166039 4.183975 2.562961 3.483627 13 C 3.311361 3.454304 2.708521 3.615405 3.205536 14 H 3.383116 3.693231 2.461412 4.628840 4.199250 15 C 2.708232 3.943573 3.311399 3.183881 3.384902 16 H 2.460900 4.360160 3.382969 4.131684 4.403148 17 C 5.842037 4.417424 5.485565 2.286753 1.483974 18 C 5.484517 5.111449 6.059668 1.483955 2.286699 19 O 6.317149 5.315352 6.419256 2.291918 2.291866 20 O 6.697075 4.877680 5.976260 3.447324 2.442757 21 O 6.077533 6.059636 6.976583 2.442768 3.447273 22 H 4.029770 4.351553 4.717269 1.070000 1.953600 23 H 4.451064 3.619086 4.049857 1.953593 1.070000 11 12 13 14 15 11 H 0.000000 12 H 4.790763 0.000000 13 C 2.198686 3.510850 0.000000 14 H 2.526985 4.184019 1.083196 0.000000 15 C 3.510911 2.198650 1.563872 2.191615 0.000000 16 H 4.183967 2.526995 2.191679 2.321158 1.083204 17 C 3.825831 4.792790 4.501635 5.485545 4.794409 18 C 5.190919 3.638821 5.015096 6.059687 4.547385 19 O 5.067768 4.795565 5.375392 6.419220 5.293378 20 O 3.985869 5.894182 5.079204 5.976221 5.652814 21 O 6.320403 3.965265 5.945668 6.976637 5.238767 22 H 4.118238 2.132753 3.211052 4.236839 2.502029 23 H 2.468929 3.624336 2.449039 3.478499 2.880403 16 17 18 19 20 16 H 0.000000 17 C 5.842105 0.000000 18 C 5.484615 2.300101 0.000000 19 O 6.317203 1.398263 1.398347 0.000000 20 O 6.697132 1.188286 3.428327 2.273698 0.000000 21 O 6.077668 3.428266 1.188265 2.273701 4.495984 22 H 3.455208 3.012651 2.099216 3.013305 4.119794 23 H 3.938524 2.099216 3.012676 3.013304 2.800963 21 22 23 21 O 0.000000 22 H 2.801063 0.000000 23 H 4.119859 2.030100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259282 -0.854406 1.176657 2 6 0 1.427646 -1.313777 -0.057169 3 6 0 1.685036 1.307418 -0.064591 4 6 0 2.412050 0.701970 1.172294 5 1 0 1.770061 -1.181143 2.084832 6 1 0 3.231379 -1.330404 1.134582 7 1 0 1.996090 1.122632 2.078331 8 1 0 3.458127 0.979606 1.128212 9 6 0 -0.691661 -0.725160 -0.011694 10 6 0 -0.563061 0.584550 -0.015356 11 1 0 1.731991 2.386466 -0.066372 12 1 0 1.263872 -2.381352 -0.052827 13 6 0 2.357797 0.700190 -1.330911 14 1 0 3.404783 0.977910 -1.332621 15 6 0 2.205137 -0.856207 -1.326411 16 1 0 3.178178 -1.332150 -1.325742 17 6 0 -1.907958 1.211135 0.013332 18 6 0 -2.132726 -1.077948 0.019875 19 8 0 -2.811732 0.144401 0.033610 20 8 0 -2.252760 2.348276 0.019973 21 8 0 -2.692246 -2.126158 0.032832 22 1 0 -0.244148 -1.130338 -0.895131 23 1 0 -0.045681 0.890029 -0.900739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054560 0.5663795 0.4613858 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 763.8891576649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 46882792. Restarting incremental Fock formation. SCF Done: E(RHF) = -605.231874228 A.U. after 20 cycles Convg = 0.4361D-08 -V/T = 2.0030 S**2 = 0.0000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 45485866. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 34 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 384 with in-core refinement. Isotropic polarizability for W= 0.000000 121.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52850 -20.46680 -20.46496 -11.35622 -11.35160 Alpha occ. eigenvalues -- -11.28656 -11.26518 -11.25771 -11.25449 -11.22287 Alpha occ. eigenvalues -- -11.21883 -11.21830 -11.21434 -1.50338 -1.43560 Alpha occ. eigenvalues -- -1.38686 -1.17213 -1.14046 -1.04063 -1.03144 Alpha occ. eigenvalues -- -0.93958 -0.86853 -0.85893 -0.82808 -0.80141 Alpha occ. eigenvalues -- -0.73607 -0.70770 -0.69975 -0.67595 -0.66392 Alpha occ. eigenvalues -- -0.64667 -0.63692 -0.61085 -0.59999 -0.57790 Alpha occ. eigenvalues -- -0.57160 -0.55318 -0.55149 -0.54402 -0.51430 Alpha occ. eigenvalues -- -0.50568 -0.47229 -0.46097 -0.43113 -0.42801 Alpha occ. eigenvalues -- -0.36016 -0.27007 Alpha virt. eigenvalues -- 0.01264 0.01585 0.08824 0.19432 0.21028 Alpha virt. eigenvalues -- 0.21981 0.26613 0.27646 0.29321 0.29498 Alpha virt. eigenvalues -- 0.30430 0.31895 0.33418 0.33739 0.35049 Alpha virt. eigenvalues -- 0.38094 0.38332 0.38768 0.40839 0.42899 Alpha virt. eigenvalues -- 0.44626 0.47382 0.50470 0.51174 0.57069 Alpha virt. eigenvalues -- 0.59411 0.68501 0.70659 0.84871 0.88066 Alpha virt. eigenvalues -- 0.89033 0.93623 0.95860 0.96829 0.97821 Alpha virt. eigenvalues -- 0.98587 0.98849 0.99883 1.00732 1.00816 Alpha virt. eigenvalues -- 1.03065 1.03867 1.04703 1.08057 1.10211 Alpha virt. eigenvalues -- 1.10885 1.13414 1.14303 1.15093 1.17757 Alpha virt. eigenvalues -- 1.19551 1.20102 1.22743 1.23795 1.26251 Alpha virt. eigenvalues -- 1.27333 1.28863 1.30334 1.35401 1.35615 Alpha virt. eigenvalues -- 1.37650 1.39057 1.40490 1.42014 1.48636 Alpha virt. eigenvalues -- 1.54244 1.54488 1.61316 1.65099 1.75007 Alpha virt. eigenvalues -- 1.80771 1.83055 1.89543 1.91055 1.92510 Alpha virt. eigenvalues -- 1.94196 1.98906 2.03711 2.05537 2.11659 Alpha virt. eigenvalues -- 2.12619 2.19343 2.25843 2.39383 2.65732 Alpha virt. eigenvalues -- 2.71026 2.99737 3.51516 3.72531 3.90728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.489798 0.249630 -0.063401 0.219857 0.381972 0.383127 2 C 0.249630 5.589585 -0.075207 -0.065142 -0.036139 -0.047267 3 C -0.063401 -0.075207 5.600203 0.260377 0.002287 0.003245 4 C 0.219857 -0.065142 0.260377 5.471522 -0.033899 -0.042861 5 H 0.381972 -0.036139 0.002287 -0.033899 0.440359 -0.022827 6 H 0.383127 -0.047267 0.003245 -0.042861 -0.022827 0.491350 7 H -0.034310 0.002340 -0.035429 0.384750 -0.001347 0.001805 8 H -0.046126 0.003507 -0.052915 0.381609 0.001922 -0.005704 9 C -0.007785 0.135853 0.005398 -0.002087 -0.000773 0.000816 10 C -0.005368 -0.008429 0.131662 -0.008672 0.000675 -0.000011 11 H 0.002620 0.000148 0.381247 -0.042213 -0.000023 -0.000038 12 H -0.040790 0.375838 0.000385 0.002650 -0.000335 -0.001279 13 C -0.009222 -0.083268 0.275747 -0.105889 0.000552 0.000296 14 H -0.000564 0.004766 -0.052412 0.006297 0.000008 -0.000113 15 C -0.107137 0.268441 -0.083342 -0.010268 0.003561 -0.002354 16 H 0.006659 -0.050893 0.004635 -0.000484 -0.000149 0.001369 17 C -0.000015 0.000676 0.001222 -0.000114 0.000001 0.000000 18 C -0.000123 0.003723 0.000009 -0.000011 -0.000008 0.000003 19 O 0.000000 0.000063 0.000045 0.000000 0.000000 0.000000 20 O 0.000000 -0.000002 -0.000093 0.000001 0.000000 0.000000 21 O 0.000001 -0.000167 0.000000 0.000000 0.000000 0.000000 22 H 0.001669 -0.039728 0.006753 -0.000106 -0.000006 -0.000038 23 H -0.000019 0.011730 -0.034879 0.000842 -0.000028 0.000024 7 8 9 10 11 12 1 C -0.034310 -0.046126 -0.007785 -0.005368 0.002620 -0.040790 2 C 0.002340 0.003507 0.135853 -0.008429 0.000148 0.375838 3 C -0.035429 -0.052915 0.005398 0.131662 0.381247 0.000385 4 C 0.384750 0.381609 -0.002087 -0.008672 -0.042213 0.002650 5 H -0.001347 0.001922 -0.000773 0.000675 -0.000023 -0.000335 6 H 0.001805 -0.005704 0.000816 -0.000011 -0.000038 -0.001279 7 H 0.443467 -0.024978 0.000333 -0.000983 -0.000703 -0.000031 8 H -0.024978 0.514396 -0.000044 0.000760 -0.000869 -0.000026 9 C 0.000333 -0.000044 6.404554 -0.159811 -0.000074 -0.015930 10 C -0.000983 0.000760 -0.159811 6.261527 -0.003744 0.000887 11 H -0.000703 -0.000869 -0.000074 -0.003744 0.446634 0.000004 12 H -0.000031 -0.000026 -0.015930 0.000887 0.000004 0.444466 13 C 0.003487 -0.003574 0.002268 -0.012974 -0.042484 0.003207 14 H -0.000162 0.002307 -0.000031 0.000383 -0.001016 -0.000058 15 C 0.000559 0.000510 -0.015454 0.003191 0.003202 -0.040505 16 H 0.000007 -0.000132 0.000461 -0.000025 -0.000066 -0.001579 17 C 0.000003 0.000002 -0.056049 0.098437 0.000052 -0.000016 18 C 0.000002 0.000000 0.050743 -0.042293 -0.000001 -0.000161 19 O 0.000000 0.000000 -0.111860 -0.111089 0.000000 -0.000001 20 O 0.000000 0.000000 0.004101 -0.085952 0.000004 0.000000 21 O 0.000000 0.000000 -0.090538 0.003861 0.000000 0.000023 22 H -0.000012 0.000016 0.398699 -0.093385 -0.000052 -0.004258 23 H -0.000023 -0.000036 -0.086760 0.389222 -0.001022 -0.000210 13 14 15 16 17 18 1 C -0.009222 -0.000564 -0.107137 0.006659 -0.000015 -0.000123 2 C -0.083268 0.004766 0.268441 -0.050893 0.000676 0.003723 3 C 0.275747 -0.052412 -0.083342 0.004635 0.001222 0.000009 4 C -0.105889 0.006297 -0.010268 -0.000484 -0.000114 -0.000011 5 H 0.000552 0.000008 0.003561 -0.000149 0.000001 -0.000008 6 H 0.000296 -0.000113 -0.002354 0.001369 0.000000 0.000003 7 H 0.003487 -0.000162 0.000559 0.000007 0.000003 0.000002 8 H -0.003574 0.002307 0.000510 -0.000132 0.000002 0.000000 9 C 0.002268 -0.000031 -0.015454 0.000461 -0.056049 0.050743 10 C -0.012974 0.000383 0.003191 -0.000025 0.098437 -0.042293 11 H -0.042484 -0.001016 0.003202 -0.000066 0.000052 -0.000001 12 H 0.003207 -0.000058 -0.040505 -0.001579 -0.000016 -0.000161 13 C 5.460327 0.368558 0.439671 -0.046061 0.000064 -0.000033 14 H 0.368558 0.451776 -0.045496 -0.001020 0.000000 0.000000 15 C 0.439671 -0.045496 5.480105 0.371836 -0.000045 0.000090 16 H -0.046061 -0.001020 0.371836 0.448778 0.000000 0.000001 17 C 0.000064 0.000000 -0.000045 0.000000 4.427101 -0.094411 18 C -0.000033 0.000000 0.000090 0.000001 -0.094411 4.433650 19 O -0.000001 0.000000 -0.000001 0.000000 0.194662 0.206215 20 O 0.000001 0.000000 0.000000 0.000000 0.573668 -0.000963 21 O 0.000000 0.000000 0.000000 0.000000 -0.001032 0.579995 22 H 0.000414 0.000023 -0.008567 0.000279 0.007268 -0.037774 23 H -0.009393 0.000354 0.001271 0.000066 -0.034794 0.008024 19 20 21 22 23 1 C 0.000000 0.000000 0.000001 0.001669 -0.000019 2 C 0.000063 -0.000002 -0.000167 -0.039728 0.011730 3 C 0.000045 -0.000093 0.000000 0.006753 -0.034879 4 C 0.000000 0.000001 0.000000 -0.000106 0.000842 5 H 0.000000 0.000000 0.000000 -0.000006 -0.000028 6 H 0.000000 0.000000 0.000000 -0.000038 0.000024 7 H 0.000000 0.000000 0.000000 -0.000012 -0.000023 8 H 0.000000 0.000000 0.000000 0.000016 -0.000036 9 C -0.111860 0.004101 -0.090538 0.398699 -0.086760 10 C -0.111089 -0.085952 0.003861 -0.093385 0.389222 11 H 0.000000 0.000004 0.000000 -0.000052 -0.001022 12 H -0.000001 0.000000 0.000023 -0.004258 -0.000210 13 C -0.000001 0.000001 0.000000 0.000414 -0.009393 14 H 0.000000 0.000000 0.000000 0.000023 0.000354 15 C -0.000001 0.000000 0.000000 -0.008567 0.001271 16 H 0.000000 0.000000 0.000000 0.000279 0.000066 17 C 0.194662 0.573668 -0.001032 0.007268 -0.034794 18 C 0.206215 -0.000963 0.579995 -0.037774 0.008024 19 O 8.605788 -0.043553 -0.043355 0.001034 0.001205 20 O -0.043553 8.126070 -0.000001 -0.000019 -0.000125 21 O -0.043355 -0.000001 8.122306 0.000056 -0.000025 22 H 0.001034 -0.000019 0.000056 0.441347 -0.011301 23 H 0.001205 -0.000125 -0.000025 -0.011301 0.433789 Mulliken atomic charges: 1 1 C -0.420473 2 C -0.240059 3 C -0.275538 4 C -0.416159 5 H 0.264195 6 H 0.240456 7 H 0.261228 8 H 0.229375 9 C -0.456030 10 C -0.357869 11 H 0.258393 12 H 0.277719 13 C -0.241691 14 H 0.266399 15 C -0.259269 16 H 0.266316 17 C 0.883318 18 C 0.893322 19 O -0.699153 20 O -0.573134 21 O -0.571122 22 H 0.337688 23 H 0.332087 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084178 2 C 0.037660 3 C -0.017145 4 C 0.074444 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.118342 10 C -0.025782 11 H 0.000000 12 H 0.000000 13 C 0.024708 14 H 0.000000 15 C 0.007048 16 H 0.000000 17 C 0.883318 18 C 0.893322 19 O -0.699153 20 O -0.573134 21 O -0.571122 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.020652 2 C 0.131932 3 C 0.098256 4 C -0.016024 5 H 0.025393 6 H 0.003661 7 H 0.020878 8 H -0.023567 9 C -0.422932 10 C -0.139789 11 H -0.091734 12 H -0.026623 13 C -0.175364 14 H 0.125561 15 C -0.196181 16 H 0.133506 17 C 1.559310 18 C 1.633061 19 O -1.035502 20 O -0.853492 21 O -0.897644 22 H 0.075439 23 H 0.092507 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008402 2 C 0.105309 3 C 0.006522 4 C -0.018713 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.347493 10 C -0.047281 11 H 0.000000 12 H 0.000000 13 C -0.049802 14 H 0.000000 15 C -0.062675 16 H 0.000000 17 C 1.559310 18 C 1.633061 19 O -1.035502 20 O -0.853492 21 O -0.897644 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2475.0136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.8161 Y= -0.8497 Z= 0.4484 Tot= 9.8630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.4882 YY= -87.9257 ZZ= -76.8356 XY= -0.7428 XZ= 2.7175 YZ= -0.0701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7384 YY= -5.1758 ZZ= 5.9142 XY= -0.7428 XZ= 2.7175 YZ= -0.0701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 80.9104 YYY= -6.3408 ZZZ= 17.3589 XYY= 41.7387 XXY= 3.8951 XXZ= 1.2441 XZZ= -15.7198 YZZ= 1.0874 YYZ= 0.8663 XYZ= -0.6320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2127.1063 YYYY= -866.7011 ZZZZ= -358.5163 XXXY= -25.7334 XXXZ= -4.2054 YYYX= 4.7818 YYYZ= 0.3772 ZZZX= 32.3639 ZZZY= -1.8878 XXYY= -561.2854 XXZZ= -394.8784 YYZZ= -185.9623 XXYZ= 0.1769 YYXZ= 6.1415 ZZXY= 0.1466 N-N= 7.638891576649D+02 E-N=-2.943021693043D+03 KE= 6.034436225810D+02 Exact polarizability: 173.215 6.793 121.041 -9.440 0.682 68.734 Approx polarizability: 147.081 9.594 132.204 -15.686 0.305 70.050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016197793 -0.021632089 0.006811116 2 6 -0.045840468 0.010526833 0.007504178 3 6 0.014554588 0.008317012 -0.003472061 4 6 -0.004856800 -0.012886985 0.014272112 5 1 0.000022495 0.000470915 0.001750590 6 1 -0.000380755 0.001190101 0.004718851 7 1 0.001337042 0.000528049 0.001856728 8 1 0.000952423 0.001446555 0.000583138 9 6 -0.114220739 0.080210106 0.034900789 10 6 0.148661035 0.070293632 -0.026893731 11 1 -0.000935871 -0.011377818 0.005532515 12 1 0.002550684 -0.002117271 -0.001542072 13 6 -0.162946944 -0.046990541 -0.007195743 14 1 0.026245965 0.011194706 0.025666459 15 6 0.128836505 -0.046184834 -0.096281017 16 1 -0.004900946 0.007912204 0.034165401 17 6 0.004923802 -0.011191308 -0.034301581 18 6 -0.029062570 -0.018876309 -0.029751226 19 8 -0.001733824 0.009382066 0.000029578 20 8 0.003779864 -0.001395884 0.006620536 21 8 0.002277665 0.000517366 0.008987942 22 1 -0.000773803 -0.015229735 0.031149244 23 1 0.015312859 -0.014106769 0.014888256 ------------------------------------------------------------------- Cartesian Forces: Max 0.162946944 RMS 0.041257827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111554983 RMS 0.016032186 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 --- -0.07928 -0.02808 -0.00139 -0.00112 0.00165 Eigenvalues --- 0.00330 0.00914 0.01037 0.01188 0.01467 Eigenvalues --- 0.01654 0.01911 0.02333 0.02371 0.02633 Eigenvalues --- 0.02932 0.03336 0.03392 0.03964 0.04253 Eigenvalues --- 0.04324 0.04481 0.04644 0.05052 0.05313 Eigenvalues --- 0.05773 0.06996 0.07326 0.07403 0.08359 Eigenvalues --- 0.09103 0.09729 0.10070 0.11720 0.12898 Eigenvalues --- 0.14533 0.16002 0.18150 0.18832 0.19268 Eigenvalues --- 0.19917 0.21669 0.23499 0.25296 0.26324 Eigenvalues --- 0.27181 0.28773 0.33590 0.34053 0.35670 Eigenvalues --- 0.36131 0.36396 0.36594 0.36995 0.37759 Eigenvalues --- 0.37853 0.37910 0.38089 0.38281 0.38368 Eigenvalues --- 0.65268 1.03193 1.043091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00097 -0.00436 0.00158 -0.00285 0.49969 R6 R7 R8 R9 R10 1 -0.00012 -0.09353 0.08298 0.00004 0.53294 R11 R12 R13 R14 R15 1 0.00443 -0.11946 0.05878 0.00031 -0.00207 R16 R17 R18 R19 R20 1 -0.09147 0.00385 -0.02399 0.01285 -0.02927 R21 R22 R23 R24 R25 1 -0.00043 0.14766 -0.00019 -0.01155 -0.00195 R26 R27 A1 A2 A3 1 -0.00248 -0.00152 0.02309 0.01083 -0.03126 A4 A5 A6 A7 A8 1 0.01160 -0.01644 0.00117 -0.01034 0.02474 A9 A10 A11 A12 A13 1 0.04546 -0.07929 -0.04303 -0.03197 0.00905 A14 A15 A16 A17 A18 1 -0.03655 0.03812 -0.02697 0.00449 0.04411 A19 A20 A21 A22 A23 1 -0.09733 0.02102 -0.03532 -0.00898 0.03644 A24 A25 A26 A27 A28 1 0.03382 0.01202 0.00765 -0.01946 0.01202 A29 A30 A31 A32 A33 1 -0.01238 -0.00023 -0.04372 0.03453 0.00918 A34 A35 A36 A37 A38 1 0.02688 0.12922 0.01586 -0.01987 0.00402 A39 A40 A41 A42 A43 1 0.07210 0.11319 0.04375 0.00921 -0.00232 A44 A45 A46 A47 A48 1 -0.00275 0.01877 -0.00753 0.00724 -0.01427 A49 A50 A51 A52 A53 1 0.00703 0.00581 -0.00799 0.00217 -0.02626 D1 D2 D3 D4 D5 1 -0.03308 0.01098 -0.04576 -0.11142 0.00310 D6 D7 D8 D9 D10 1 0.04716 -0.00958 -0.07524 -0.00736 0.03670 D11 D12 D13 D14 D15 1 -0.02004 -0.08570 0.00282 0.03061 0.02290 D16 D17 D18 D19 D20 1 -0.03328 -0.00548 -0.01320 -0.03170 -0.00390 D21 D22 D23 D24 D25 1 -0.01162 -0.00759 -0.04550 -0.00781 -0.04572 D26 D27 D28 D29 D30 1 -0.03445 -0.07236 0.05978 0.06066 0.05960 D31 D32 D33 D34 D35 1 0.06048 -0.00676 -0.00588 0.01708 0.01796 D36 D37 D38 D39 D40 1 0.00290 -0.02205 -0.02143 0.01392 -0.01103 D41 D42 D43 D44 D45 1 -0.01041 0.03495 0.00999 0.01061 0.07774 D46 D47 D48 D49 D50 1 0.05278 0.05340 -0.00604 0.02563 -0.00722 D51 D52 D53 D54 D55 1 0.02445 0.01358 0.04525 -0.06970 -0.03936 D56 D57 D58 D59 D60 1 -0.04320 -0.01287 -0.04026 -0.00992 0.01199 D61 D62 D63 D64 D65 1 0.04233 0.00805 -0.01475 -0.19969 0.02771 D66 D67 D68 D69 D70 1 0.00490 -0.18004 0.20783 0.18502 0.00009 D71 D72 D73 D74 D75 1 0.04346 0.05048 0.00389 0.01090 -0.11342 D76 D77 D78 D79 D80 1 -0.10641 -0.04266 -0.05216 -0.01186 -0.02136 D81 D82 D83 D84 D85 1 0.14786 0.13836 -0.00902 -0.02578 0.04979 D86 D87 D88 D89 D90 1 0.03303 0.01442 0.02285 -0.01168 -0.01790 RFO step: Lambda0=4.701831187D-02 Lambda=-1.28878250D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.01874386 RMS(Int)= 0.00065406 Iteration 2 RMS(Cart)= 0.00054164 RMS(Int)= 0.00027790 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00027790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94274 -0.01241 0.00000 -0.01246 -0.01248 2.93026 R2 2.95527 0.00408 0.00000 -0.00001 -0.00001 2.95526 R3 2.04482 -0.00098 0.00000 -0.00077 -0.00077 2.04404 R4 2.04695 -0.00035 0.00000 0.00003 0.00003 2.04698 R5 4.15740 -0.03889 0.00000 0.08727 0.08688 4.24428 R6 2.04104 -0.00284 0.00000 -0.00266 -0.00266 2.03839 R7 2.94266 -0.02491 0.00000 -0.04837 -0.04825 2.89441 R8 3.55084 0.00361 0.00000 0.03313 0.03345 3.58429 R9 2.94276 -0.00918 0.00000 -0.00824 -0.00822 2.93454 R10 4.46347 -0.04677 0.00000 0.08792 0.08736 4.55083 R11 2.04104 -0.00211 0.00000 -0.00122 -0.00122 2.03981 R12 2.94270 -0.02613 0.00000 -0.05631 -0.05609 2.88660 R13 3.71692 -0.00265 0.00000 0.01972 0.02020 3.73713 R14 2.04482 -0.00127 0.00000 -0.00100 -0.00100 2.04382 R15 2.04693 0.00101 0.00000 0.00076 0.00076 2.04769 R16 2.48691 0.11155 0.00000 0.02511 0.02471 2.51161 R17 2.80427 -0.00369 0.00000 -0.00048 -0.00047 2.80380 R18 2.02201 -0.00400 0.00000 -0.00720 -0.00722 2.01479 R19 2.80430 -0.00620 0.00000 -0.00089 -0.00086 2.80344 R20 2.02201 -0.01001 0.00000 -0.01239 -0.01235 2.00966 R21 2.04694 -0.00219 0.00000 -0.00200 -0.00200 2.04494 R22 2.95529 -0.09204 0.00000 -0.08448 -0.08402 2.87127 R23 2.04696 -0.00326 0.00000 -0.00222 -0.00222 2.04474 R24 2.64233 0.01525 0.00000 0.00157 0.00153 2.64386 R25 2.24554 0.00312 0.00000 0.00054 0.00054 2.24608 R26 2.64249 0.01389 0.00000 0.00299 0.00293 2.64543 R27 2.24550 0.00253 0.00000 0.00050 0.00050 2.24599 A1 1.92148 0.00484 0.00000 0.00812 0.00764 1.92911 A2 1.91183 -0.00158 0.00000 0.00522 0.00522 1.91705 A3 1.89533 -0.00479 0.00000 -0.01481 -0.01467 1.88066 A4 1.92518 0.00672 0.00000 0.00884 0.00896 1.93414 A5 1.92790 -0.00719 0.00000 -0.00901 -0.00897 1.91893 A6 1.88142 0.00175 0.00000 0.00120 0.00118 1.88260 A7 2.00331 -0.00084 0.00000 -0.01510 -0.01491 1.98840 A8 1.94913 0.00412 0.00000 0.01301 0.01254 1.96167 A9 1.86762 -0.00648 0.00000 0.01444 0.01362 1.88124 A10 2.49758 0.00446 0.00000 -0.02559 -0.02561 2.47197 A11 1.68938 -0.00056 0.00000 -0.01117 -0.01122 1.67816 A12 2.00337 -0.01205 0.00000 -0.02630 -0.02598 1.97739 A13 1.94919 0.01820 0.00000 0.02539 0.02515 1.97434 A14 1.53417 -0.00669 0.00000 -0.01751 -0.01763 1.51653 A15 1.62287 -0.00663 0.00000 -0.00139 -0.00091 1.62196 A16 1.88474 0.00290 0.00000 -0.01191 -0.01176 1.87298 A17 1.94920 0.00492 0.00000 0.00843 0.00826 1.95746 A18 1.86774 -0.01088 0.00000 0.00796 0.00742 1.87516 A19 2.29956 0.00926 0.00000 -0.02054 -0.02069 2.27887 A20 1.92535 -0.00530 0.00000 -0.00156 -0.00171 1.92363 A21 1.88474 -0.01281 0.00000 -0.02641 -0.02621 1.85853 A22 1.94922 0.02002 0.00000 0.02155 0.02148 1.97070 A23 1.82302 -0.01299 0.00000 -0.00640 -0.00648 1.81654 A24 1.52248 -0.00746 0.00000 -0.00399 -0.00371 1.51878 A25 1.92148 0.00473 0.00000 0.00611 0.00572 1.92720 A26 1.92517 0.00710 0.00000 0.00743 0.00753 1.93270 A27 1.92788 -0.00874 0.00000 -0.01173 -0.01165 1.91622 A28 1.91182 -0.00310 0.00000 0.00331 0.00336 1.91518 A29 1.89535 -0.00156 0.00000 -0.00592 -0.00583 1.88953 A30 1.88144 0.00136 0.00000 0.00054 0.00051 1.88195 A31 1.74374 -0.00100 0.00000 -0.00524 -0.00546 1.73827 A32 2.63071 0.01042 0.00000 0.00912 0.00924 2.63995 A33 1.90874 -0.00942 0.00000 -0.00387 -0.00378 1.90497 A34 1.91101 0.00420 0.00000 0.01341 0.01342 1.92443 A35 1.91101 -0.01149 0.00000 0.01490 0.01485 1.92586 A36 1.97975 -0.01443 0.00000 -0.00523 -0.00525 1.97449 A37 2.39465 0.01904 0.00000 0.00536 0.00538 2.40003 A38 1.90879 -0.00461 0.00000 -0.00013 -0.00018 1.90861 A39 1.91100 0.00059 0.00000 0.02210 0.02187 1.93287 A40 1.91099 -0.00774 0.00000 0.01877 0.01857 1.92956 A41 1.89536 0.01339 0.00000 0.03246 0.03180 1.92716 A42 1.92151 0.02595 0.00000 0.03044 0.03040 1.95191 A43 1.92786 -0.01337 0.00000 0.00293 0.00106 1.92892 A44 1.92146 0.02205 0.00000 0.02480 0.02494 1.94640 A45 1.89536 0.00889 0.00000 0.01803 0.01746 1.91282 A46 1.92794 -0.01082 0.00000 0.00350 0.00253 1.93047 A47 1.83790 -0.00969 0.00000 -0.00222 -0.00220 1.83570 A48 2.30116 0.00957 0.00000 0.00325 0.00324 2.30440 A49 2.14412 0.00012 0.00000 -0.00103 -0.00105 2.14308 A50 1.83790 -0.00766 0.00000 -0.00063 -0.00065 1.83725 A51 2.30125 0.00791 0.00000 0.00331 0.00332 2.30457 A52 2.14404 -0.00025 0.00000 -0.00268 -0.00267 2.14136 A53 1.93145 0.03139 0.00000 0.00686 0.00676 1.93821 D1 -1.19100 -0.00513 0.00000 -0.01280 -0.01320 -1.20420 D2 -3.09146 -0.00652 0.00000 0.00171 0.00165 -3.08981 D3 1.05371 -0.02730 0.00000 -0.04741 -0.04769 1.00602 D4 -1.03841 -0.00789 0.00000 -0.04075 -0.04051 -1.07892 D5 0.92889 0.00530 0.00000 0.00675 0.00644 0.93533 D6 -0.97157 0.00391 0.00000 0.02126 0.02129 -0.95028 D7 -3.10959 -0.01687 0.00000 -0.02786 -0.02805 -3.13764 D8 1.08148 0.00254 0.00000 -0.02120 -0.02087 1.06060 D9 2.97947 0.00376 0.00000 0.00262 0.00234 2.98182 D10 1.07902 0.00237 0.00000 0.01713 0.01719 1.09621 D11 -1.05901 -0.01841 0.00000 -0.03199 -0.03215 -1.09115 D12 3.13206 0.00100 0.00000 -0.02533 -0.02497 3.10710 D13 -0.00009 0.00176 0.00000 0.00328 0.00327 0.00318 D14 2.11180 0.00557 0.00000 0.01621 0.01625 2.12805 D15 -2.09320 0.00624 0.00000 0.01418 0.01425 -2.07894 D16 -2.11199 -0.00379 0.00000 -0.01427 -0.01433 -2.12632 D17 -0.00011 0.00003 0.00000 -0.00133 -0.00135 -0.00146 D18 2.07808 0.00069 0.00000 -0.00336 -0.00335 2.07473 D19 2.09301 -0.00568 0.00000 -0.01566 -0.01575 2.07726 D20 -2.07830 -0.00186 0.00000 -0.00273 -0.00277 -2.08106 D21 -0.00010 -0.00120 0.00000 -0.00476 -0.00477 -0.00487 D22 1.08741 0.00071 0.00000 0.00442 0.00484 1.09225 D23 -2.05399 0.00473 0.00000 0.00363 0.00387 -2.05013 D24 3.14152 0.00486 0.00000 0.00735 0.00748 -3.13419 D25 0.00012 0.00889 0.00000 0.00656 0.00651 0.00662 D26 -1.08746 0.02118 0.00000 0.02047 0.02065 -1.06681 D27 2.05432 0.02521 0.00000 0.01969 0.01968 2.07400 D28 -1.05378 0.01663 0.00000 0.03778 0.03813 -1.01565 D29 1.05899 0.02244 0.00000 0.06863 0.06896 1.12795 D30 1.19089 0.00093 0.00000 0.00964 0.01011 1.20100 D31 -2.97952 0.00675 0.00000 0.04050 0.04094 -2.93858 D32 3.09142 0.00463 0.00000 -0.00361 -0.00368 3.08774 D33 -1.07899 0.01045 0.00000 0.02724 0.02714 -1.05185 D34 1.53937 0.01366 0.00000 0.01466 0.01477 1.55414 D35 -2.63104 0.01948 0.00000 0.04552 0.04559 -2.58545 D36 0.97168 0.00647 0.00000 0.00772 0.00797 0.97965 D37 -1.14818 -0.00337 0.00000 -0.00757 -0.00735 -1.15554 D38 3.08439 -0.00236 0.00000 -0.00668 -0.00650 3.07789 D39 3.09153 0.00487 0.00000 0.00312 0.00313 3.09466 D40 0.97166 -0.00497 0.00000 -0.01217 -0.01220 0.95947 D41 -1.07895 -0.00395 0.00000 -0.01128 -0.01134 -1.09030 D42 -1.05347 0.02548 0.00000 0.04034 0.04044 -1.01303 D43 3.10985 0.01565 0.00000 0.02505 0.02512 3.13496 D44 1.05923 0.01666 0.00000 0.02594 0.02597 1.08520 D45 0.72425 0.00883 0.00000 0.03213 0.03201 0.75626 D46 -1.39561 -0.00101 0.00000 0.01685 0.01669 -1.37893 D47 2.83696 0.00000 0.00000 0.01773 0.01754 2.85449 D48 -1.00707 0.00447 0.00000 0.00029 -0.00004 -1.00711 D49 2.13458 -0.00487 0.00000 -0.01196 -0.01215 2.12244 D50 3.14155 -0.00018 0.00000 -0.00147 -0.00164 3.13991 D51 0.00002 -0.00953 0.00000 -0.01372 -0.01374 -0.01373 D52 1.00696 -0.01334 0.00000 -0.01008 -0.01025 0.99671 D53 -2.13457 -0.02269 0.00000 -0.02233 -0.02235 -2.15693 D54 -1.05930 -0.01935 0.00000 -0.06629 -0.06679 -1.12609 D55 1.05340 -0.01144 0.00000 -0.02360 -0.02383 1.02957 D56 -3.08445 -0.01077 0.00000 -0.04331 -0.04398 -3.12843 D57 -0.97175 -0.00286 0.00000 -0.00062 -0.00102 -0.97277 D58 1.07888 -0.00816 0.00000 -0.03726 -0.03749 1.04139 D59 -3.09161 -0.00025 0.00000 0.00543 0.00548 -3.08613 D60 2.90199 -0.02408 0.00000 -0.04460 -0.04489 2.85710 D61 -1.26849 -0.01617 0.00000 -0.00191 -0.00193 -1.27042 D62 0.00004 -0.00266 0.00000 -0.00327 -0.00322 -0.00318 D63 3.14159 0.00407 0.00000 0.00555 0.00545 -3.13615 D64 1.04767 0.01600 0.00000 -0.03082 -0.03121 1.01646 D65 3.14153 -0.00474 0.00000 -0.00287 -0.00272 3.13881 D66 -0.00010 0.00199 0.00000 0.00596 0.00594 0.00584 D67 -2.09403 0.01392 0.00000 -0.03041 -0.03071 -2.12474 D68 -1.04772 -0.02200 0.00000 0.02118 0.02152 -1.02620 D69 2.09383 -0.01527 0.00000 0.03000 0.03019 2.12402 D70 -0.00010 -0.00334 0.00000 -0.00636 -0.00647 -0.00656 D71 3.14155 -0.00467 0.00000 0.00031 0.00053 -3.14110 D72 -0.00009 -0.00913 0.00000 -0.00438 -0.00418 -0.00427 D73 0.00016 -0.00047 0.00000 -0.00051 -0.00049 -0.00032 D74 -3.14148 -0.00493 0.00000 -0.00520 -0.00520 3.13651 D75 -2.09377 0.00716 0.00000 -0.02363 -0.02386 -2.11763 D76 1.04777 0.00270 0.00000 -0.02833 -0.02857 1.01920 D77 3.14154 0.00632 0.00000 0.00272 0.00263 -3.13902 D78 0.00001 0.01102 0.00000 0.00753 0.00740 0.00741 D79 0.00000 -0.00277 0.00000 -0.00919 -0.00917 -0.00917 D80 -3.14153 0.00193 0.00000 -0.00439 -0.00440 3.13726 D81 2.09394 -0.00959 0.00000 0.02922 0.02947 2.12340 D82 -1.04759 -0.00489 0.00000 0.03402 0.03424 -1.01336 D83 0.00022 -0.00422 0.00000 -0.00931 -0.00946 -0.00924 D84 -2.09293 -0.02252 0.00000 -0.04985 -0.04978 -2.14271 D85 2.09335 0.02054 0.00000 0.05241 0.05208 2.14543 D86 0.00020 0.00224 0.00000 0.01187 0.01176 0.01196 D87 0.00011 0.00247 0.00000 0.00887 0.00890 0.00901 D88 -3.14154 -0.00170 0.00000 0.00461 0.00469 -3.13685 D89 -0.00016 -0.00136 0.00000 -0.00554 -0.00556 -0.00573 D90 3.14148 0.00259 0.00000 -0.00137 -0.00141 3.14007 Item Value Threshold Converged? Maximum Force 0.111555 0.000450 NO RMS Force 0.016032 0.000300 NO Maximum Displacement 0.086012 0.001800 NO RMS Displacement 0.018826 0.001200 NO Predicted change in Energy=-2.388709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000512 -0.002905 -0.008832 2 6 0 -0.011614 0.026593 1.541472 3 6 0 2.477213 0.026035 0.632899 4 6 0 1.467857 -0.000538 -0.546920 5 1 0 -0.538439 -0.871792 -0.363317 6 1 0 -0.524080 0.878068 -0.359716 7 1 0 1.650791 -0.869398 -1.164460 8 1 0 1.634051 0.880220 -1.155865 9 6 0 0.734174 -1.865772 2.493919 10 6 0 1.983706 -1.864243 2.040990 11 1 0 3.501013 -0.018648 0.293797 12 1 0 -1.010024 -0.025904 1.946374 13 6 0 2.179322 1.273790 1.462177 14 1 0 2.368364 2.167083 0.881397 15 6 0 0.754988 1.274002 1.991214 16 1 0 0.227859 2.161013 1.665435 17 6 0 2.692630 -3.063929 2.549918 18 6 0 0.526078 -3.064031 3.343778 19 8 0 1.752498 -3.738977 3.335961 20 8 0 3.803308 -3.457588 2.394581 21 8 0 -0.419679 -3.458081 3.946161 22 1 0 0.542638 -0.977737 3.051996 23 1 0 2.490580 -0.977427 2.336953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550624 0.000000 3 C 2.559644 2.649484 0.000000 4 C 1.563858 2.559483 1.552894 0.000000 5 H 1.081661 2.170913 3.300409 2.194998 0.000000 6 H 1.083215 2.145262 3.273989 2.185133 1.749922 7 H 2.193875 3.299767 2.171468 1.081544 2.331215 8 H 2.183436 3.272999 2.154120 1.083592 2.901274 9 C 3.205277 2.245975 3.174982 3.641990 3.281972 10 C 3.406387 2.793937 2.408198 3.230600 3.623103 11 H 3.514614 3.727907 1.079423 2.200195 4.180530 12 H 2.200562 1.078668 3.726759 3.515260 2.504514 13 C 2.923267 2.522298 1.527525 2.483256 3.914355 14 H 3.333606 3.268286 2.158168 2.747651 4.385611 15 C 2.490272 1.531658 2.523589 2.928269 3.438198 16 H 2.745517 2.151386 3.268616 3.332328 3.728398 17 C 4.813531 4.228620 3.642697 4.524913 4.871572 18 C 4.570315 3.617924 4.550197 5.040780 4.436402 19 O 5.312148 4.528996 4.691169 5.397565 5.210931 20 O 5.672767 5.236502 4.122824 5.104699 5.757006 21 O 5.268388 4.253469 5.613265 5.975380 5.027385 22 H 3.257910 1.896723 3.256097 3.842283 3.583897 23 H 3.557799 2.811017 1.977602 3.212007 4.059258 6 7 8 9 10 6 H 0.000000 7 H 2.903671 0.000000 8 H 2.300301 1.749719 0.000000 9 C 4.153925 3.900857 4.655232 0.000000 10 C 4.424099 3.372753 4.227792 1.329089 0.000000 11 H 4.175231 2.504718 2.528841 3.988459 2.959920 12 H 2.524155 4.179558 4.175654 2.593675 3.514379 13 C 3.283941 3.431009 2.703028 3.606909 3.196958 14 H 3.401199 3.731040 2.519061 4.640553 4.212388 15 C 2.705485 3.918533 3.291189 3.179832 3.370580 16 H 2.512488 4.383655 3.402578 4.142190 4.407576 17 C 5.861103 4.438243 5.514502 2.296577 1.483519 18 C 5.509886 5.138638 6.085352 1.483707 2.293780 19 O 6.337029 5.338410 6.444185 2.292360 2.290204 20 O 6.716424 4.898861 6.010652 3.458805 2.444326 21 O 6.111765 6.091517 7.004951 2.444551 3.456336 22 H 4.027615 4.360991 4.727503 1.066182 1.970965 23 H 4.450062 3.602334 4.047749 1.974527 1.063465 11 12 13 14 15 11 H 0.000000 12 H 4.804219 0.000000 13 C 2.186864 3.477870 0.000000 14 H 2.530927 4.166159 1.082135 0.000000 15 C 3.477474 2.192495 1.519410 2.152271 0.000000 16 H 4.164835 2.528614 2.153297 2.279586 1.082028 17 C 3.875217 4.827371 4.501385 5.500237 4.783749 18 C 5.237078 3.680022 5.009024 6.068105 4.549765 19 O 5.113992 4.832121 5.368526 6.425397 5.285199 20 O 4.041162 5.928365 5.088482 5.998810 5.642952 21 O 6.367205 4.015905 5.942692 6.986304 5.253025 22 H 4.156862 2.130527 3.205563 4.234935 2.498135 23 H 2.472796 3.648585 2.435178 3.467207 2.863695 16 17 18 19 20 16 H 0.000000 17 C 5.844435 0.000000 18 C 5.496076 2.307414 0.000000 19 O 6.318628 1.399071 1.399900 0.000000 20 O 6.699565 1.188572 3.434545 2.274026 0.000000 21 O 6.098790 3.433848 1.188527 2.273676 4.499002 22 H 3.445778 3.037556 2.106664 3.028010 4.148955 23 H 3.926913 2.107052 3.037578 3.028026 2.806738 21 22 23 21 O 0.000000 22 H 2.806723 0.000000 23 H 4.148832 2.075034 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270637 -0.854169 1.175053 2 6 0 1.462532 -1.324133 -0.062095 3 6 0 1.722859 1.312508 -0.072836 4 6 0 2.427585 0.701781 1.168878 5 1 0 1.782385 -1.187704 2.080787 6 1 0 3.245601 -1.324101 1.130722 7 1 0 2.014837 1.131873 2.071318 8 1 0 3.478012 0.964425 1.126543 9 6 0 -0.703931 -0.733858 -0.012917 10 6 0 -0.573450 0.588781 -0.021833 11 1 0 1.774058 2.390688 -0.080664 12 1 0 1.292175 -2.389263 -0.061301 13 6 0 2.349781 0.678338 -1.313049 14 1 0 3.393472 0.953361 -1.391075 15 6 0 2.195830 -0.833253 -1.314007 16 1 0 3.162677 -1.314487 -1.380379 17 6 0 -1.917488 1.215694 0.015158 18 6 0 -2.146178 -1.080347 0.022505 19 8 0 -2.819907 0.146720 0.033345 20 8 0 -2.265543 2.352123 0.024815 21 8 0 -2.713811 -2.124478 0.035970 22 1 0 -0.242342 -1.156246 -0.876206 23 1 0 -0.035852 0.908480 -0.881913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074182 0.5614585 0.4576316 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 763.1710576083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.255772077 A.U. after 18 cycles Convg = 0.3588D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014642714 -0.022858297 0.005977521 2 6 -0.041333318 0.015913000 0.005243889 3 6 0.014930668 0.012139121 -0.004750599 4 6 -0.004762841 -0.013887364 0.012809722 5 1 0.000390177 0.000313642 0.000986766 6 1 -0.000916156 0.000899720 0.004207073 7 1 0.000436863 0.000262643 0.001459570 8 1 0.001326928 0.000927865 0.000260108 9 6 -0.083245477 0.069060219 0.028698908 10 6 0.115653962 0.061187066 -0.012901245 11 1 -0.000764599 -0.009765360 0.004537606 12 1 0.002001113 -0.001975932 -0.001277938 13 6 -0.145308408 -0.039389233 -0.012453907 14 1 0.029078122 0.009009160 0.026388176 15 6 0.110986286 -0.040445836 -0.089757276 16 1 -0.006511482 0.006386949 0.036090873 17 6 0.001193826 -0.012196613 -0.031718817 18 6 -0.024681869 -0.019025653 -0.029762740 19 8 -0.001390439 0.006990967 -0.000042709 20 8 0.003019643 -0.000500024 0.006266635 21 8 0.002517262 0.001204673 0.008201157 22 1 -0.001829282 -0.013176067 0.028214991 23 1 0.014566305 -0.011074643 0.013322236 ------------------------------------------------------------------- Cartesian Forces: Max 0.145308408 RMS 0.035305730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083392177 RMS 0.013159752 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 --- -0.08733 -0.02807 -0.00156 -0.00116 0.00162 Eigenvalues --- 0.00325 0.00917 0.01043 0.01197 0.01466 Eigenvalues --- 0.01654 0.01906 0.02334 0.02371 0.02632 Eigenvalues --- 0.02931 0.03343 0.03387 0.03962 0.04247 Eigenvalues --- 0.04329 0.04564 0.04651 0.05048 0.05309 Eigenvalues --- 0.05789 0.06970 0.07324 0.07409 0.08358 Eigenvalues --- 0.09092 0.09722 0.10091 0.11743 0.12899 Eigenvalues --- 0.15022 0.16001 0.18149 0.18876 0.19271 Eigenvalues --- 0.19914 0.21674 0.23496 0.25308 0.26408 Eigenvalues --- 0.27185 0.28771 0.33571 0.34042 0.35663 Eigenvalues --- 0.36129 0.36393 0.36593 0.36995 0.37759 Eigenvalues --- 0.37853 0.37911 0.38089 0.38281 0.38369 Eigenvalues --- 0.65207 1.03193 1.043101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00073 -0.00451 0.00172 -0.00298 0.49070 R6 R7 R8 R9 R10 1 0.00020 -0.10105 0.08935 0.00060 0.52025 R11 R12 R13 R14 R15 1 0.00438 -0.12517 0.06454 0.00046 -0.00235 R16 R17 R18 R19 R20 1 -0.09035 0.00575 -0.02384 0.01489 -0.02709 R21 R22 R23 R24 R25 1 -0.00034 0.16595 -0.00019 -0.01211 -0.00224 R26 R27 A1 A2 A3 1 -0.00343 -0.00178 0.02270 0.01117 -0.03219 A4 A5 A6 A7 A8 1 0.01144 -0.01613 0.00118 -0.01602 0.02314 A9 A10 A11 A12 A13 1 0.05145 -0.08566 -0.04067 -0.03553 0.00767 A14 A15 A16 A17 A18 1 -0.03603 0.03494 -0.03087 0.00484 0.04968 A19 A20 A21 A22 A23 1 -0.10144 0.02032 -0.03772 -0.00926 0.03491 A24 A25 A26 A27 A28 1 0.03079 0.01236 0.00758 -0.01941 0.01235 A29 A30 A31 A32 A33 1 -0.01351 -0.00021 -0.04107 0.03226 0.00879 A34 A35 A36 A37 A38 1 0.02904 0.12646 0.01621 -0.01869 0.00268 A39 A40 A41 A42 A43 1 0.07270 0.11031 0.04966 0.00724 -0.00258 A44 A45 A46 A47 A48 1 -0.00379 0.02494 -0.00535 0.00856 -0.01514 A49 A50 A51 A52 A53 1 0.00661 0.00672 -0.00887 0.00218 -0.02692 D1 D2 D3 D4 D5 1 -0.03353 0.01215 -0.05121 -0.11032 0.00357 D6 D7 D8 D9 D10 1 0.04925 -0.01411 -0.07321 -0.00729 0.03839 D11 D12 D13 D14 D15 1 -0.02497 -0.08407 0.00332 0.03235 0.02453 D16 D17 D18 D19 D20 1 -0.03410 -0.00507 -0.01290 -0.03246 -0.00344 D21 D22 D23 D24 D25 1 -0.01126 -0.00616 -0.03883 -0.00797 -0.04063 D26 D27 D28 D29 D30 1 -0.03412 -0.06678 0.06658 0.07464 0.06000 D31 D32 D33 D34 D35 1 0.06806 -0.00678 0.00128 0.01728 0.02534 D36 D37 D38 D39 D40 1 0.00484 -0.02106 -0.01993 0.01249 -0.01341 D41 D42 D43 D44 D45 1 -0.01228 0.03934 0.01344 0.01457 0.07917 D46 D47 D48 D49 D50 1 0.05326 0.05440 -0.00698 0.01881 -0.00559 D51 D52 D53 D54 D55 1 0.02020 0.01743 0.04322 -0.08362 -0.04568 D56 D57 D58 D59 D60 1 -0.05334 -0.01540 -0.04764 -0.00971 0.00283 D61 D62 D63 D64 D65 1 0.04076 0.00711 -0.01117 -0.19850 0.02371 D66 D67 D68 D69 D70 1 0.00544 -0.18189 0.20441 0.18613 -0.00120 D71 D72 D73 D74 D75 1 0.03892 0.04564 0.00482 0.01154 -0.11677 D76 D77 D78 D79 D80 1 -0.11004 -0.03899 -0.04803 -0.01378 -0.02282 D81 D82 D83 D84 D85 1 0.15075 0.14171 -0.00993 -0.03543 0.05753 D86 D87 D88 D89 D90 1 0.03203 0.01685 0.02475 -0.01388 -0.01977 RFO step: Lambda0=2.882522938D-02 Lambda=-1.08675765D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.01742731 RMS(Int)= 0.00069781 Iteration 2 RMS(Cart)= 0.00058515 RMS(Int)= 0.00029253 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00029253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93026 -0.01005 0.00000 -0.01108 -0.01108 2.91918 R2 2.95526 0.00323 0.00000 -0.00019 -0.00017 2.95510 R3 2.04404 -0.00077 0.00000 -0.00069 -0.00069 2.04335 R4 2.04698 -0.00019 0.00000 0.00014 0.00014 2.04712 R5 4.24428 -0.03151 0.00000 0.06605 0.06580 4.31008 R6 2.03839 -0.00224 0.00000 -0.00220 -0.00220 2.03619 R7 2.89441 -0.02048 0.00000 -0.04717 -0.04701 2.84740 R8 3.58429 0.00398 0.00000 0.03410 0.03427 3.61856 R9 2.93454 -0.00723 0.00000 -0.00708 -0.00706 2.92748 R10 4.55083 -0.03800 0.00000 0.06329 0.06291 4.61374 R11 2.03981 -0.00175 0.00000 -0.00127 -0.00127 2.03855 R12 2.88660 -0.02128 0.00000 -0.05298 -0.05275 2.83385 R13 3.73713 -0.00135 0.00000 0.02118 0.02147 3.75860 R14 2.04382 -0.00097 0.00000 -0.00081 -0.00081 2.04301 R15 2.04769 0.00081 0.00000 0.00056 0.00056 2.04825 R16 2.51161 0.08339 0.00000 0.01876 0.01831 2.52993 R17 2.80380 -0.00252 0.00000 0.00106 0.00107 2.80487 R18 2.01479 -0.00289 0.00000 -0.00600 -0.00602 2.00877 R19 2.80344 -0.00458 0.00000 0.00058 0.00061 2.80405 R20 2.00966 -0.00743 0.00000 -0.00959 -0.00962 2.00004 R21 2.04494 -0.00165 0.00000 -0.00195 -0.00195 2.04299 R22 2.87127 -0.07573 0.00000 -0.07093 -0.07045 2.80082 R23 2.04474 -0.00246 0.00000 -0.00206 -0.00206 2.04268 R24 2.64386 0.01113 0.00000 0.00080 0.00076 2.64462 R25 2.24608 0.00217 0.00000 0.00027 0.00027 2.24635 R26 2.64543 0.01007 0.00000 0.00187 0.00181 2.64724 R27 2.24599 0.00175 0.00000 0.00027 0.00027 2.24626 A1 1.92911 0.00353 0.00000 0.00720 0.00676 1.93587 A2 1.91705 -0.00083 0.00000 0.00542 0.00543 1.92248 A3 1.88066 -0.00423 0.00000 -0.01413 -0.01399 1.86667 A4 1.93414 0.00551 0.00000 0.00764 0.00775 1.94189 A5 1.91893 -0.00567 0.00000 -0.00794 -0.00790 1.91103 A6 1.88260 0.00134 0.00000 0.00101 0.00099 1.88359 A7 1.98840 -0.00239 0.00000 -0.02040 -0.02021 1.96820 A8 1.96167 0.00373 0.00000 0.01186 0.01135 1.97302 A9 1.88124 -0.00459 0.00000 0.01667 0.01575 1.89699 A10 2.47197 0.00219 0.00000 -0.02803 -0.02802 2.44395 A11 1.67816 -0.00034 0.00000 -0.00802 -0.00808 1.67008 A12 1.97739 -0.01077 0.00000 -0.02657 -0.02618 1.95120 A13 1.97434 0.01555 0.00000 0.02411 0.02383 1.99817 A14 1.51653 -0.00562 0.00000 -0.01538 -0.01548 1.50105 A15 1.62196 -0.00588 0.00000 -0.00408 -0.00358 1.61838 A16 1.87298 0.00111 0.00000 -0.01489 -0.01473 1.85824 A17 1.95746 0.00440 0.00000 0.00878 0.00857 1.96603 A18 1.87516 -0.00816 0.00000 0.01068 0.01006 1.88522 A19 2.27887 0.00680 0.00000 -0.01976 -0.01985 2.25902 A20 1.92363 -0.00451 0.00000 -0.00295 -0.00312 1.92052 A21 1.85853 -0.01122 0.00000 -0.02558 -0.02527 1.83325 A22 1.97070 0.01689 0.00000 0.02079 0.02065 1.99135 A23 1.81654 -0.01099 0.00000 -0.00873 -0.00882 1.80773 A24 1.51878 -0.00682 0.00000 -0.00690 -0.00657 1.51221 A25 1.92720 0.00366 0.00000 0.00604 0.00564 1.93284 A26 1.93270 0.00566 0.00000 0.00627 0.00636 1.93907 A27 1.91622 -0.00698 0.00000 -0.01043 -0.01034 1.90588 A28 1.91518 -0.00214 0.00000 0.00366 0.00372 1.91890 A29 1.88953 -0.00150 0.00000 -0.00643 -0.00634 1.88319 A30 1.88195 0.00104 0.00000 0.00042 0.00039 1.88234 A31 1.73827 -0.00002 0.00000 -0.00141 -0.00167 1.73660 A32 2.63995 0.00734 0.00000 0.00484 0.00499 2.64494 A33 1.90497 -0.00732 0.00000 -0.00343 -0.00333 1.90164 A34 1.92443 0.00400 0.00000 0.01428 0.01433 1.93877 A35 1.92586 -0.01005 0.00000 0.00835 0.00824 1.93410 A36 1.97449 -0.01104 0.00000 -0.00453 -0.00461 1.96989 A37 2.40003 0.01445 0.00000 0.00481 0.00479 2.40483 A38 1.90861 -0.00348 0.00000 -0.00045 -0.00048 1.90813 A39 1.93287 0.00104 0.00000 0.02078 0.02059 1.95346 A40 1.92956 -0.00629 0.00000 0.01401 0.01380 1.94336 A41 1.92716 0.01186 0.00000 0.03315 0.03229 1.95945 A42 1.95191 0.02150 0.00000 0.02753 0.02741 1.97931 A43 1.92892 -0.01059 0.00000 0.00659 0.00458 1.93351 A44 1.94640 0.01873 0.00000 0.02372 0.02384 1.97024 A45 1.91282 0.00753 0.00000 0.02001 0.01923 1.93205 A46 1.93047 -0.00782 0.00000 0.00873 0.00755 1.93801 A47 1.83570 -0.00714 0.00000 -0.00105 -0.00105 1.83465 A48 2.30440 0.00742 0.00000 0.00222 0.00221 2.30661 A49 2.14308 -0.00029 0.00000 -0.00119 -0.00120 2.14188 A50 1.83725 -0.00548 0.00000 0.00023 0.00020 1.83744 A51 2.30457 0.00606 0.00000 0.00215 0.00216 2.30673 A52 2.14136 -0.00059 0.00000 -0.00240 -0.00239 2.13897 A53 1.93821 0.02339 0.00000 0.00460 0.00450 1.94271 D1 -1.20420 -0.00430 0.00000 -0.01147 -0.01188 -1.21608 D2 -3.08981 -0.00474 0.00000 0.00312 0.00308 -3.08673 D3 1.00602 -0.02384 0.00000 -0.04809 -0.04834 0.95768 D4 -1.07892 -0.00731 0.00000 -0.03706 -0.03681 -1.11572 D5 0.93533 0.00443 0.00000 0.00662 0.00629 0.94161 D6 -0.95028 0.00399 0.00000 0.02120 0.02125 -0.92904 D7 -3.13764 -0.01511 0.00000 -0.03000 -0.03018 3.11537 D8 1.06060 0.00142 0.00000 -0.01897 -0.01864 1.04196 D9 2.98182 0.00315 0.00000 0.00272 0.00242 2.98424 D10 1.09621 0.00272 0.00000 0.01731 0.01738 1.11359 D11 -1.09115 -0.01639 0.00000 -0.03390 -0.03404 -1.12520 D12 3.10710 0.00015 0.00000 -0.02287 -0.02251 3.08459 D13 0.00318 0.00155 0.00000 0.00328 0.00326 0.00644 D14 2.12805 0.00512 0.00000 0.01619 0.01621 2.14426 D15 -2.07894 0.00551 0.00000 0.01402 0.01407 -2.06487 D16 -2.12632 -0.00355 0.00000 -0.01370 -0.01376 -2.14008 D17 -0.00146 0.00002 0.00000 -0.00079 -0.00080 -0.00226 D18 2.07473 0.00041 0.00000 -0.00296 -0.00294 2.07179 D19 2.07726 -0.00505 0.00000 -0.01468 -0.01477 2.06249 D20 -2.08106 -0.00148 0.00000 -0.00177 -0.00181 -2.08288 D21 -0.00487 -0.00108 0.00000 -0.00394 -0.00395 -0.00883 D22 1.09225 0.00137 0.00000 0.00630 0.00673 1.09898 D23 -2.05013 0.00524 0.00000 0.01272 0.01301 -2.03711 D24 -3.13419 0.00462 0.00000 0.00819 0.00833 -3.12586 D25 0.00662 0.00849 0.00000 0.01462 0.01460 0.02123 D26 -1.06681 0.01841 0.00000 0.02196 0.02204 -1.04477 D27 2.07400 0.02228 0.00000 0.02838 0.02832 2.10232 D28 -1.01565 0.01506 0.00000 0.04004 0.04045 -0.97520 D29 1.12795 0.02307 0.00000 0.08120 0.08157 1.20953 D30 1.20100 0.00052 0.00000 0.00708 0.00756 1.20856 D31 -2.93858 0.00854 0.00000 0.04824 0.04869 -2.88990 D32 3.08774 0.00296 0.00000 -0.00424 -0.00429 3.08344 D33 -1.05185 0.01098 0.00000 0.03692 0.03683 -1.01501 D34 1.55414 0.01102 0.00000 0.01338 0.01351 1.56765 D35 -2.58545 0.01904 0.00000 0.05454 0.05464 -2.53081 D36 0.97965 0.00552 0.00000 0.00906 0.00933 0.98898 D37 -1.15554 -0.00257 0.00000 -0.00524 -0.00501 -1.16055 D38 3.07789 -0.00177 0.00000 -0.00409 -0.00389 3.07399 D39 3.09466 0.00335 0.00000 0.00086 0.00086 3.09552 D40 0.95947 -0.00474 0.00000 -0.01344 -0.01348 0.94599 D41 -1.09030 -0.00393 0.00000 -0.01229 -0.01236 -1.10266 D42 -1.01303 0.02187 0.00000 0.04063 0.04072 -0.97231 D43 3.13496 0.01378 0.00000 0.02633 0.02639 -3.12183 D44 1.08520 0.01458 0.00000 0.02748 0.02750 1.11270 D45 0.75626 0.00798 0.00000 0.03120 0.03106 0.78732 D46 -1.37893 -0.00011 0.00000 0.01690 0.01673 -1.36220 D47 2.85449 0.00069 0.00000 0.01805 0.01784 2.87234 D48 -1.00711 0.00318 0.00000 0.00000 -0.00028 -1.00740 D49 2.12244 -0.00587 0.00000 -0.02047 -0.02065 2.10179 D50 3.13991 -0.00019 0.00000 0.00048 0.00035 3.14026 D51 -0.01373 -0.00925 0.00000 -0.01999 -0.02002 -0.03374 D52 0.99671 -0.01106 0.00000 -0.00702 -0.00717 0.98954 D53 -2.15693 -0.02011 0.00000 -0.02749 -0.02754 -2.18446 D54 -1.12609 -0.02043 0.00000 -0.07814 -0.07867 -1.20476 D55 1.02957 -0.01017 0.00000 -0.02594 -0.02623 1.00334 D56 -3.12843 -0.01245 0.00000 -0.05372 -0.05435 3.10040 D57 -0.97277 -0.00220 0.00000 -0.00152 -0.00191 -0.97468 D58 1.04139 -0.00947 0.00000 -0.04536 -0.04557 0.99582 D59 -3.08613 0.00079 0.00000 0.00684 0.00687 -3.07927 D60 2.85710 -0.02342 0.00000 -0.05668 -0.05704 2.80006 D61 -1.27042 -0.01316 0.00000 -0.00448 -0.00460 -1.27502 D62 -0.00318 -0.00244 0.00000 -0.00485 -0.00482 -0.00800 D63 -3.13615 0.00390 0.00000 0.00976 0.00963 -3.12651 D64 1.01646 0.01342 0.00000 -0.02104 -0.02134 0.99512 D65 3.13881 -0.00441 0.00000 -0.00812 -0.00799 3.13083 D66 0.00584 0.00192 0.00000 0.00648 0.00646 0.01231 D67 -2.12474 0.01145 0.00000 -0.02431 -0.02451 -2.14925 D68 -1.02620 -0.01905 0.00000 0.00903 0.00928 -1.01692 D69 2.12402 -0.01272 0.00000 0.02364 0.02373 2.14775 D70 -0.00656 -0.00319 0.00000 -0.00716 -0.00724 -0.01381 D71 -3.14110 -0.00451 0.00000 -0.00708 -0.00690 3.13518 D72 -0.00427 -0.00850 0.00000 -0.01231 -0.01215 -0.01642 D73 -0.00032 -0.00047 0.00000 -0.00037 -0.00035 -0.00068 D74 3.13651 -0.00446 0.00000 -0.00560 -0.00560 3.13091 D75 -2.11763 0.00564 0.00000 -0.02113 -0.02130 -2.13893 D76 1.01920 0.00165 0.00000 -0.02636 -0.02654 0.99266 D77 -3.13902 0.00632 0.00000 0.00982 0.00978 -3.12924 D78 0.00741 0.01043 0.00000 0.01540 0.01533 0.02274 D79 -0.00917 -0.00255 0.00000 -0.01015 -0.01012 -0.01929 D80 3.13726 0.00156 0.00000 -0.00458 -0.00457 3.13269 D81 2.12340 -0.00766 0.00000 0.02467 0.02479 2.14820 D82 -1.01336 -0.00355 0.00000 0.03024 0.03034 -0.98301 D83 -0.00924 -0.00399 0.00000 -0.00953 -0.00963 -0.01887 D84 -2.14271 -0.02110 0.00000 -0.05770 -0.05765 -2.20036 D85 2.14543 0.01897 0.00000 0.05773 0.05743 2.20286 D86 0.01196 0.00185 0.00000 0.00955 0.00941 0.02137 D87 0.00901 0.00244 0.00000 0.01000 0.01002 0.01903 D88 -3.13685 -0.00117 0.00000 0.00509 0.00514 -3.13171 D89 -0.00573 -0.00129 0.00000 -0.00635 -0.00636 -0.01208 D90 3.14007 0.00221 0.00000 -0.00174 -0.00176 3.13831 Item Value Threshold Converged? Maximum Force 0.083392 0.000450 NO RMS Force 0.013160 0.000300 NO Maximum Displacement 0.098100 0.001800 NO RMS Displacement 0.017481 0.001200 NO Predicted change in Energy=-2.468337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001629 -0.012058 -0.015340 2 6 0 -0.023067 0.052878 1.527907 3 6 0 2.480044 0.050240 0.616135 4 6 0 1.466453 -0.008290 -0.553950 5 1 0 -0.543180 -0.882555 -0.359080 6 1 0 -0.521177 0.867543 -0.375738 7 1 0 1.658930 -0.878862 -1.165400 8 1 0 1.617825 0.870513 -1.170074 9 6 0 0.730590 -1.866434 2.502722 10 6 0 1.991135 -1.863065 2.051784 11 1 0 3.504474 0.008441 0.280719 12 1 0 -1.017701 -0.002168 1.938625 13 6 0 2.157328 1.254489 1.449479 14 1 0 2.372952 2.179615 0.933309 15 6 0 0.770232 1.254603 1.971663 16 1 0 0.257023 2.169166 1.709701 17 6 0 2.695958 -3.067959 2.555012 18 6 0 0.524629 -3.067979 3.349439 19 8 0 1.754082 -3.739400 3.342771 20 8 0 3.805076 -3.466512 2.399896 21 8 0 -0.418485 -3.466429 3.953353 22 1 0 0.517075 -0.979122 3.047745 23 1 0 2.504157 -0.976818 2.319234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544761 0.000000 3 C 2.561512 2.664001 0.000000 4 C 1.563771 2.560574 1.549158 0.000000 5 H 1.081295 2.169394 3.310745 2.200213 0.000000 6 H 1.083289 2.129708 3.264831 2.179339 1.750316 7 H 2.198053 3.309252 2.170558 1.081116 2.345091 8 H 2.175999 3.261925 2.146348 1.083890 2.898431 9 C 3.211773 2.280794 3.208339 3.652045 3.283354 10 C 3.416187 2.828833 2.441486 3.241193 3.632687 11 H 3.518640 3.741791 1.078753 2.202381 4.193653 12 H 2.202381 1.077505 3.739779 3.519089 2.505933 13 C 2.900160 2.490811 1.499608 2.466910 3.889805 14 H 3.367789 3.258445 2.155530 2.796535 4.421649 15 C 2.479593 1.506780 2.492269 2.908323 3.424158 16 H 2.792921 2.142469 3.259993 3.365732 3.772689 17 C 4.818943 4.264700 3.678182 4.531986 4.874416 18 C 4.575734 3.654819 4.584527 5.048284 4.435020 19 O 5.315309 4.564358 4.724715 5.402624 5.209863 20 O 5.679579 5.272680 4.159934 5.114065 5.761607 21 O 5.277971 4.292396 5.648491 5.985607 5.028820 22 H 3.253730 1.914859 3.290222 3.849161 3.569303 23 H 3.558084 2.841361 1.988964 3.204694 4.058141 6 7 8 9 10 6 H 0.000000 7 H 2.902819 0.000000 8 H 2.281734 1.749863 0.000000 9 C 4.162581 3.910528 4.665564 0.000000 10 C 4.434049 3.380723 4.241719 1.338779 0.000000 11 H 4.168316 2.506910 2.531287 4.018319 2.988211 12 H 2.521747 4.191409 4.167922 2.617291 3.539610 13 C 3.264281 3.411330 2.701954 3.589577 3.179550 14 H 3.436731 3.777391 2.590017 4.640142 4.211892 15 C 2.706999 3.896488 3.276652 3.166143 3.349161 16 H 2.578541 4.418373 3.439678 4.139953 4.402619 17 C 5.867489 4.439486 5.527223 2.304142 1.483841 18 C 5.518966 5.144185 6.093668 1.484271 2.299210 19 O 6.342557 5.339975 6.452568 2.293735 2.289863 20 O 6.723440 4.900328 6.028145 3.467462 2.445937 21 O 6.126572 6.100229 7.014637 2.446363 3.463092 22 H 4.025963 4.366288 4.735272 1.062996 1.986491 23 H 4.451650 3.587015 4.046417 1.992642 1.058374 11 12 13 14 15 11 H 0.000000 12 H 4.816517 0.000000 13 C 2.175647 3.449530 0.000000 14 H 2.533814 4.155402 1.081103 0.000000 15 C 3.447940 2.185696 1.482131 2.121919 0.000000 16 H 4.154113 2.528244 2.124972 2.253896 1.080940 17 C 3.910287 4.854923 4.493983 5.501935 4.767941 18 C 5.268860 3.710576 4.995927 6.065578 4.543490 19 O 5.146489 4.860176 5.355940 6.420533 5.271429 20 O 4.081246 5.955974 5.089815 6.006714 5.628729 21 O 6.399420 4.052073 5.932223 6.985027 5.256261 22 H 4.190020 2.130757 3.199047 4.229981 2.492302 23 H 2.475261 3.674002 2.419814 3.449794 2.847199 16 17 18 19 20 16 H 0.000000 17 C 5.838701 0.000000 18 C 5.494365 2.312096 0.000000 19 O 6.310250 1.399475 1.400859 0.000000 20 O 6.695216 1.188717 3.438284 2.273777 0.000000 21 O 6.103295 3.437135 1.188671 2.273185 4.500189 22 H 3.430701 3.058359 2.110545 3.039138 4.173460 23 H 3.913867 2.113114 3.058236 3.040082 2.810244 21 22 23 21 O 0.000000 22 H 2.807506 0.000000 23 H 4.172570 2.116419 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270550 -0.854135 1.176933 2 6 0 1.493178 -1.334143 -0.068688 3 6 0 1.753420 1.317092 -0.079926 4 6 0 2.429710 0.701502 1.170503 5 1 0 1.777846 -1.194170 2.077388 6 1 0 3.248782 -1.317781 1.136817 7 1 0 2.014089 1.138971 2.067549 8 1 0 3.483746 0.951822 1.136365 9 6 0 -0.708201 -0.739629 -0.018650 10 6 0 -0.577658 0.592689 -0.033334 11 1 0 1.805481 2.394518 -0.092239 12 1 0 1.316690 -2.397091 -0.072034 13 6 0 2.340269 0.661864 -1.294467 14 1 0 3.373153 0.939982 -1.451263 15 6 0 2.185784 -0.812180 -1.300855 16 1 0 3.139504 -1.301739 -1.439357 17 6 0 -1.922185 1.218458 0.016095 18 6 0 -2.151760 -1.082197 0.024326 19 8 0 -2.822815 0.147438 0.033696 20 8 0 -2.273733 2.353918 0.029978 21 8 0 -2.724606 -2.123618 0.039477 22 1 0 -0.240759 -1.179010 -0.866236 23 1 0 -0.027946 0.926668 -0.873828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3084560 0.5594425 0.4559852 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 763.1849197611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.280476048 A.U. after 18 cycles Convg = 0.4838D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013232565 -0.023855597 0.005295876 2 6 -0.036445499 0.021560443 0.002438125 3 6 0.014581148 0.016608305 -0.006287006 4 6 -0.004767121 -0.015380029 0.011543380 5 1 0.000656167 0.000120975 0.000300765 6 1 -0.001344279 0.000551595 0.003658609 7 1 -0.000378197 -0.000014569 0.001039404 8 1 0.001764429 0.000393488 0.000056539 9 6 -0.056870147 0.058581535 0.026015504 10 6 0.088119253 0.052132119 0.000108353 11 1 -0.000630927 -0.007916794 0.003468992 12 1 0.001385187 -0.001450026 -0.001109178 13 6 -0.123527253 -0.032004401 -0.019084450 14 1 0.031393042 0.006606990 0.027274165 15 6 0.088530977 -0.034852838 -0.082139726 16 1 -0.007391716 0.004737005 0.038112526 17 6 -0.001911851 -0.013241519 -0.029248522 18 6 -0.020734963 -0.019487064 -0.029661784 19 8 -0.001127963 0.004723377 -0.000160713 20 8 0.002341992 0.000346207 0.005849504 21 8 0.002663329 0.001884760 0.007396136 22 1 -0.003341593 -0.011540769 0.024482895 23 1 0.013803423 -0.008503195 0.010650608 ------------------------------------------------------------------- Cartesian Forces: Max 0.123527253 RMS 0.029767368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060183585 RMS 0.010546093 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 --- -0.10198 -0.02805 -0.00226 -0.00105 0.00153 Eigenvalues --- 0.00311 0.00919 0.01022 0.01204 0.01439 Eigenvalues --- 0.01653 0.01880 0.02316 0.02363 0.02630 Eigenvalues --- 0.02930 0.03349 0.03385 0.03955 0.04229 Eigenvalues --- 0.04312 0.04624 0.04764 0.05041 0.05305 Eigenvalues --- 0.05785 0.06966 0.07323 0.07426 0.08355 Eigenvalues --- 0.09081 0.09706 0.10119 0.11773 0.12889 Eigenvalues --- 0.15875 0.16041 0.18144 0.18975 0.19290 Eigenvalues --- 0.19903 0.21683 0.23488 0.25325 0.26580 Eigenvalues --- 0.27197 0.28768 0.33531 0.34019 0.35653 Eigenvalues --- 0.36122 0.36385 0.36593 0.36995 0.37759 Eigenvalues --- 0.37854 0.37912 0.38089 0.38281 0.38372 Eigenvalues --- 0.65132 1.03193 1.043111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00026 -0.00477 0.00195 -0.00317 0.47532 R6 R7 R8 R9 R10 1 0.00074 -0.11427 0.09789 0.00103 0.49825 R11 R12 R13 R14 R15 1 0.00422 -0.13469 0.07011 0.00075 -0.00293 R16 R17 R18 R19 R20 1 -0.08932 0.00941 -0.02396 0.01785 -0.02430 R21 R22 R23 R24 R25 1 -0.00027 0.19512 -0.00023 -0.01248 -0.00272 R26 R27 A1 A2 A3 1 -0.00498 -0.00226 0.02324 0.01169 -0.03352 A4 A5 A6 A7 A8 1 0.01097 -0.01627 0.00124 -0.02747 0.02128 A9 A10 A11 A12 A13 1 0.06131 -0.09597 -0.03599 -0.04093 0.00636 A14 A15 A16 A17 A18 1 -0.03383 0.02890 -0.03894 0.00639 0.05941 A19 A20 A21 A22 A23 1 -0.10679 0.01812 -0.04146 -0.00890 0.03123 A24 A25 A26 A27 A28 1 0.02388 0.01393 0.00754 -0.01954 0.01309 A29 A30 A31 A32 A33 1 -0.01639 -0.00005 -0.03684 0.02883 0.00807 A34 A35 A36 A37 A38 1 0.03389 0.11987 0.01676 -0.01745 0.00100 A39 A40 A41 A42 A43 1 0.07367 0.10556 0.05864 0.00466 -0.00088 A44 A45 A46 A47 A48 1 -0.00473 0.03651 -0.00193 0.01045 -0.01623 A49 A50 A51 A52 A53 1 0.00585 0.00806 -0.01044 0.00243 -0.02799 D1 D2 D3 D4 D5 1 -0.03386 0.01397 -0.06038 -0.10940 0.00452 D6 D7 D8 D9 D10 1 0.05235 -0.02200 -0.07102 -0.00684 0.04099 D11 D12 D13 D14 D15 1 -0.03336 -0.08238 0.00335 0.03504 0.02722 D16 D17 D18 D19 D20 1 -0.03600 -0.00431 -0.01213 -0.03390 -0.00221 D21 D22 D23 D24 D25 1 -0.01003 -0.00371 -0.02602 -0.00776 -0.03007 D26 D27 D28 D29 D30 1 -0.03292 -0.05523 0.07833 0.10075 0.05924 D31 D32 D33 D34 D35 1 0.08167 -0.00628 0.01615 0.01766 0.04008 D36 D37 D38 D39 D40 1 0.00930 -0.01877 -0.01649 0.00971 -0.01836 D41 D42 D43 D44 D45 1 -0.01608 0.04827 0.02019 0.02247 0.08261 D46 D47 D48 D49 D50 1 0.05454 0.05682 -0.00808 0.00651 -0.00225 D51 D52 D53 D54 D55 1 0.01234 0.02368 0.03827 -0.10943 -0.05741 D56 D57 D58 D59 D60 1 -0.07137 -0.01935 -0.06054 -0.00853 -0.01607 D61 D62 D63 D64 D65 1 0.03595 0.00483 -0.00510 -0.19205 0.01621 D66 D67 D68 D69 D70 1 0.00628 -0.18067 0.19401 0.18407 -0.00288 D71 D72 D73 D74 D75 1 0.02923 0.03519 0.00602 0.01198 -0.11968 D76 D77 D78 D79 D80 1 -0.11372 -0.03097 -0.03868 -0.01651 -0.02422 D81 D82 D83 D84 D85 1 0.15098 0.14328 -0.01049 -0.05384 0.07204 D86 D87 D88 D89 D90 1 0.02868 0.02023 0.02685 -0.01685 -0.02199 RFO step: Lambda0=1.058356253D-02 Lambda=-9.16935319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.01962038 RMS(Int)= 0.00073064 Iteration 2 RMS(Cart)= 0.00063274 RMS(Int)= 0.00028961 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00028961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91918 -0.00758 0.00000 -0.00850 -0.00850 2.91068 R2 2.95510 0.00279 0.00000 -0.00093 -0.00089 2.95421 R3 2.04335 -0.00052 0.00000 -0.00054 -0.00054 2.04281 R4 2.04712 -0.00012 0.00000 0.00020 0.00020 2.04732 R5 4.31008 -0.02383 0.00000 0.02158 0.02153 4.33160 R6 2.03619 -0.00163 0.00000 -0.00139 -0.00139 2.03479 R7 2.84740 -0.01708 0.00000 -0.04514 -0.04492 2.80249 R8 3.61856 0.00445 0.00000 0.03139 0.03135 3.64990 R9 2.92748 -0.00530 0.00000 -0.00562 -0.00560 2.92189 R10 4.61374 -0.02922 0.00000 0.01183 0.01165 4.62539 R11 2.03855 -0.00137 0.00000 -0.00138 -0.00138 2.03717 R12 2.83385 -0.01733 0.00000 -0.04653 -0.04635 2.78749 R13 3.75860 -0.00016 0.00000 0.01901 0.01904 3.77763 R14 2.04301 -0.00064 0.00000 -0.00050 -0.00050 2.04251 R15 2.04825 0.00053 0.00000 0.00016 0.00016 2.04842 R16 2.52993 0.06018 0.00000 0.01648 0.01601 2.54594 R17 2.80487 -0.00123 0.00000 0.00348 0.00349 2.80835 R18 2.00877 -0.00195 0.00000 -0.00412 -0.00416 2.00461 R19 2.80405 -0.00288 0.00000 0.00216 0.00219 2.80625 R20 2.00004 -0.00499 0.00000 -0.00503 -0.00510 1.99494 R21 2.04299 -0.00111 0.00000 -0.00184 -0.00184 2.04115 R22 2.80082 -0.05608 0.00000 -0.04574 -0.04527 2.75556 R23 2.04268 -0.00172 0.00000 -0.00192 -0.00192 2.04076 R24 2.64462 0.00779 0.00000 0.00094 0.00090 2.64553 R25 2.24635 0.00131 0.00000 -0.00005 -0.00005 2.24630 R26 2.64724 0.00694 0.00000 0.00063 0.00058 2.64782 R27 2.24626 0.00101 0.00000 -0.00006 -0.00006 2.24620 A1 1.93587 0.00272 0.00000 0.00600 0.00564 1.94151 A2 1.92248 -0.00024 0.00000 0.00472 0.00473 1.92721 A3 1.86667 -0.00378 0.00000 -0.01165 -0.01153 1.85514 A4 1.94189 0.00426 0.00000 0.00541 0.00553 1.94742 A5 1.91103 -0.00439 0.00000 -0.00617 -0.00615 1.90488 A6 1.88359 0.00100 0.00000 0.00076 0.00073 1.88432 A7 1.96820 -0.00403 0.00000 -0.02735 -0.02710 1.94109 A8 1.97302 0.00333 0.00000 0.00856 0.00811 1.98113 A9 1.89699 -0.00240 0.00000 0.01970 0.01873 1.91571 A10 2.44395 -0.00036 0.00000 -0.02866 -0.02858 2.41537 A11 1.67008 0.00002 0.00000 -0.00074 -0.00081 1.66927 A12 1.95120 -0.00957 0.00000 -0.02598 -0.02566 1.92554 A13 1.99817 0.01258 0.00000 0.02053 0.02026 2.01843 A14 1.50105 -0.00448 0.00000 -0.00915 -0.00923 1.49182 A15 1.61838 -0.00513 0.00000 -0.00992 -0.00942 1.60896 A16 1.85824 -0.00076 0.00000 -0.01845 -0.01825 1.83999 A17 1.96603 0.00394 0.00000 0.00860 0.00832 1.97435 A18 1.88522 -0.00519 0.00000 0.01496 0.01426 1.89947 A19 2.25902 0.00407 0.00000 -0.01534 -0.01535 2.24367 A20 1.92052 -0.00369 0.00000 -0.00561 -0.00577 1.91475 A21 1.83325 -0.00963 0.00000 -0.02301 -0.02263 1.81062 A22 1.99135 0.01354 0.00000 0.01896 0.01874 2.01009 A23 1.80773 -0.00897 0.00000 -0.01255 -0.01262 1.79511 A24 1.51221 -0.00614 0.00000 -0.01292 -0.01248 1.49972 A25 1.93284 0.00303 0.00000 0.00639 0.00606 1.93890 A26 1.93907 0.00427 0.00000 0.00464 0.00471 1.94378 A27 1.90588 -0.00547 0.00000 -0.00796 -0.00788 1.89800 A28 1.91890 -0.00134 0.00000 0.00345 0.00353 1.92243 A29 1.88319 -0.00158 0.00000 -0.00760 -0.00753 1.87565 A30 1.88234 0.00080 0.00000 0.00043 0.00039 1.88274 A31 1.73660 0.00072 0.00000 0.00498 0.00474 1.74134 A32 2.64494 0.00483 0.00000 -0.00178 -0.00173 2.64321 A33 1.90164 -0.00556 0.00000 -0.00325 -0.00316 1.89848 A34 1.93877 0.00399 0.00000 0.01485 0.01488 1.95365 A35 1.93410 -0.00838 0.00000 -0.00418 -0.00424 1.92987 A36 1.96989 -0.00802 0.00000 -0.00425 -0.00437 1.96552 A37 2.40483 0.01052 0.00000 0.00488 0.00469 2.40952 A38 1.90813 -0.00269 0.00000 -0.00132 -0.00133 1.90679 A39 1.95346 0.00164 0.00000 0.01592 0.01577 1.96922 A40 1.94336 -0.00479 0.00000 0.00433 0.00425 1.94761 A41 1.95945 0.01041 0.00000 0.03247 0.03150 1.99095 A42 1.97931 0.01681 0.00000 0.02141 0.02120 2.00052 A43 1.93351 -0.00787 0.00000 0.01061 0.00870 1.94221 A44 1.97024 0.01515 0.00000 0.02053 0.02059 1.99083 A45 1.93205 0.00656 0.00000 0.02453 0.02357 1.95562 A46 1.93801 -0.00521 0.00000 0.01324 0.01180 1.94981 A47 1.83465 -0.00485 0.00000 0.00012 0.00012 1.83477 A48 2.30661 0.00535 0.00000 0.00148 0.00148 2.30808 A49 2.14188 -0.00053 0.00000 -0.00166 -0.00167 2.14021 A50 1.83744 -0.00359 0.00000 0.00084 0.00081 1.83825 A51 2.30673 0.00428 0.00000 0.00080 0.00081 2.30754 A52 2.13897 -0.00072 0.00000 -0.00169 -0.00168 2.13729 A53 1.94271 0.01664 0.00000 0.00337 0.00326 1.94597 D1 -1.21608 -0.00350 0.00000 -0.00755 -0.00785 -1.22393 D2 -3.08673 -0.00312 0.00000 0.00419 0.00415 -3.08257 D3 0.95768 -0.02046 0.00000 -0.04560 -0.04583 0.91185 D4 -1.11572 -0.00675 0.00000 -0.02766 -0.02751 -1.14324 D5 0.94161 0.00366 0.00000 0.00684 0.00661 0.94822 D6 -0.92904 0.00405 0.00000 0.01859 0.01862 -0.91042 D7 3.11537 -0.01329 0.00000 -0.03121 -0.03136 3.08400 D8 1.04196 0.00041 0.00000 -0.01326 -0.01305 1.02891 D9 2.98424 0.00258 0.00000 0.00363 0.00343 2.98766 D10 1.11359 0.00297 0.00000 0.01537 0.01543 1.12902 D11 -1.12520 -0.01437 0.00000 -0.03442 -0.03455 -1.15974 D12 3.08459 -0.00067 0.00000 -0.01647 -0.01624 3.06835 D13 0.00644 0.00132 0.00000 0.00244 0.00240 0.00884 D14 2.14426 0.00469 0.00000 0.01454 0.01455 2.15881 D15 -2.06487 0.00483 0.00000 0.01287 0.01290 -2.05197 D16 -2.14008 -0.00333 0.00000 -0.01173 -0.01179 -2.15187 D17 -0.00226 0.00005 0.00000 0.00037 0.00036 -0.00190 D18 2.07179 0.00018 0.00000 -0.00131 -0.00128 2.07051 D19 2.06249 -0.00440 0.00000 -0.01207 -0.01216 2.05033 D20 -2.08288 -0.00103 0.00000 0.00003 -0.00001 -2.08289 D21 -0.00883 -0.00089 0.00000 -0.00164 -0.00165 -0.01048 D22 1.09898 0.00165 0.00000 0.00791 0.00827 1.10725 D23 -2.03711 0.00575 0.00000 0.02711 0.02738 -2.00974 D24 -3.12586 0.00409 0.00000 0.00807 0.00815 -3.11771 D25 0.02123 0.00820 0.00000 0.02726 0.02726 0.04849 D26 -1.04477 0.01507 0.00000 0.02208 0.02194 -1.02283 D27 2.10232 0.01917 0.00000 0.04127 0.04105 2.14336 D28 -0.97520 0.01395 0.00000 0.04047 0.04086 -0.93434 D29 1.20953 0.02369 0.00000 0.09281 0.09323 1.30276 D30 1.20856 0.00039 0.00000 0.00168 0.00209 1.21065 D31 -2.88990 0.01014 0.00000 0.05402 0.05446 -2.83543 D32 3.08344 0.00172 0.00000 -0.00335 -0.00343 3.08002 D33 -1.01501 0.01146 0.00000 0.04898 0.04894 -0.96607 D34 1.56765 0.00868 0.00000 0.01074 0.01087 1.57853 D35 -2.53081 0.01843 0.00000 0.06308 0.06325 -2.46756 D36 0.98898 0.00475 0.00000 0.01144 0.01165 1.00062 D37 -1.16055 -0.00181 0.00000 -0.00118 -0.00101 -1.16156 D38 3.07399 -0.00112 0.00000 0.00078 0.00092 3.07491 D39 3.09552 0.00202 0.00000 -0.00259 -0.00262 3.09290 D40 0.94599 -0.00454 0.00000 -0.01521 -0.01527 0.93072 D41 -1.10266 -0.00385 0.00000 -0.01324 -0.01334 -1.11599 D42 -0.97231 0.01849 0.00000 0.03974 0.03983 -0.93249 D43 -3.12183 0.01193 0.00000 0.02712 0.02717 -3.09467 D44 1.11270 0.01262 0.00000 0.02909 0.02910 1.14181 D45 0.78732 0.00732 0.00000 0.02783 0.02776 0.81509 D46 -1.36220 0.00076 0.00000 0.01521 0.01511 -1.34709 D47 2.87234 0.00145 0.00000 0.01717 0.01704 2.88938 D48 -1.00740 0.00219 0.00000 -0.00014 -0.00033 -1.00772 D49 2.10179 -0.00674 0.00000 -0.03222 -0.03238 2.06941 D50 3.14026 0.00003 0.00000 0.00411 0.00401 -3.13892 D51 -0.03374 -0.00890 0.00000 -0.02796 -0.02805 -0.06179 D52 0.98954 -0.00829 0.00000 -0.00147 -0.00162 0.98792 D53 -2.18446 -0.01722 0.00000 -0.03355 -0.03367 -2.21814 D54 -1.20476 -0.02150 0.00000 -0.08886 -0.08937 -1.29413 D55 1.00334 -0.00957 0.00000 -0.02923 -0.02957 0.97377 D56 3.10040 -0.01386 0.00000 -0.06354 -0.06404 3.03637 D57 -0.97468 -0.00193 0.00000 -0.00390 -0.00424 -0.97892 D58 0.99582 -0.01056 0.00000 -0.05192 -0.05208 0.94374 D59 -3.07927 0.00137 0.00000 0.00772 0.00771 -3.07155 D60 2.80006 -0.02250 0.00000 -0.07057 -0.07094 2.72912 D61 -1.27502 -0.01057 0.00000 -0.01093 -0.01115 -1.28617 D62 -0.00800 -0.00226 0.00000 -0.00697 -0.00694 -0.01494 D63 -3.12651 0.00381 0.00000 0.01573 0.01561 -3.11091 D64 0.99512 0.01075 0.00000 0.00011 0.00000 0.99511 D65 3.13083 -0.00430 0.00000 -0.01664 -0.01659 3.11423 D66 0.01231 0.00177 0.00000 0.00605 0.00596 0.01827 D67 -2.14925 0.00871 0.00000 -0.00957 -0.00965 -2.15890 D68 -1.01692 -0.01595 0.00000 -0.01441 -0.01434 -1.03126 D69 2.14775 -0.00988 0.00000 0.00828 0.00821 2.15596 D70 -0.01381 -0.00294 0.00000 -0.00734 -0.00740 -0.02120 D71 3.13518 -0.00461 0.00000 -0.01965 -0.01946 3.11572 D72 -0.01642 -0.00804 0.00000 -0.02551 -0.02539 -0.04181 D73 -0.00068 -0.00034 0.00000 0.00036 0.00041 -0.00027 D74 3.13091 -0.00377 0.00000 -0.00551 -0.00552 3.12539 D75 -2.13893 0.00383 0.00000 -0.01333 -0.01333 -2.15226 D76 0.99266 0.00040 0.00000 -0.01920 -0.01926 0.97339 D77 -3.12924 0.00641 0.00000 0.02118 0.02130 -3.10793 D78 0.02274 0.00985 0.00000 0.02762 0.02769 0.05042 D79 -0.01929 -0.00239 0.00000 -0.01018 -0.01008 -0.02937 D80 3.13269 0.00105 0.00000 -0.00374 -0.00370 3.12898 D81 2.14820 -0.00551 0.00000 0.01218 0.01215 2.16035 D82 -0.98301 -0.00206 0.00000 0.01861 0.01853 -0.96448 D83 -0.01887 -0.00356 0.00000 -0.00805 -0.00807 -0.02694 D84 -2.20036 -0.01978 0.00000 -0.06671 -0.06663 -2.26700 D85 2.20286 0.01755 0.00000 0.06209 0.06185 2.26471 D86 0.02137 0.00133 0.00000 0.00342 0.00328 0.02465 D87 0.01903 0.00246 0.00000 0.01057 0.01054 0.02957 D88 -3.13171 -0.00053 0.00000 0.00493 0.00496 -3.12676 D89 -0.01208 -0.00136 0.00000 -0.00712 -0.00713 -0.01921 D90 3.13831 0.00162 0.00000 -0.00198 -0.00194 3.13637 Item Value Threshold Converged? Maximum Force 0.060184 0.000450 NO RMS Force 0.010546 0.000300 NO Maximum Displacement 0.112637 0.001800 NO RMS Displacement 0.019654 0.001200 NO Predicted change in Energy=-2.670084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003659 -0.031122 -0.016846 2 6 0 -0.034940 0.076111 1.519364 3 6 0 2.481835 0.068485 0.604964 4 6 0 1.464091 -0.028457 -0.555001 5 1 0 -0.545818 -0.906913 -0.344929 6 1 0 -0.521592 0.842893 -0.393129 7 1 0 1.665345 -0.904961 -1.154561 8 1 0 1.603115 0.843661 -1.183562 9 6 0 0.729543 -1.848993 2.501024 10 6 0 2.000697 -1.844072 2.054666 11 1 0 3.506750 0.024741 0.273651 12 1 0 -1.027145 0.019464 1.933789 13 6 0 2.141859 1.235674 1.440394 14 1 0 2.391214 2.186127 0.991904 15 6 0 0.778534 1.236037 1.957718 16 1 0 0.279915 2.175249 1.769306 17 6 0 2.697117 -3.059844 2.546730 18 6 0 0.520877 -3.059766 3.337105 19 8 0 1.750955 -3.730687 3.330704 20 8 0 3.803985 -3.464608 2.391815 21 8 0 -0.422424 -3.462728 3.937661 22 1 0 0.499380 -0.971791 3.051320 23 1 0 2.523087 -0.964666 2.315826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540266 0.000000 3 C 2.564031 2.677750 0.000000 4 C 1.563301 2.561448 1.546195 0.000000 5 H 1.081011 2.168622 3.319696 2.203532 0.000000 6 H 1.083395 2.117171 3.258293 2.174486 1.750637 7 H 2.200811 3.317129 2.170295 1.080850 2.354730 8 H 2.169837 3.252409 2.138194 1.083977 2.895812 9 C 3.190911 2.292186 3.215943 3.632245 3.257839 10 C 3.405201 2.849117 2.447652 3.224092 3.622301 11 H 3.522852 3.754732 1.078023 2.204983 4.204038 12 H 2.203420 1.076767 3.752482 3.521736 2.506473 13 C 2.886446 2.467646 1.475078 2.457436 3.873198 14 H 3.416019 3.258314 2.154610 2.856020 4.469919 15 C 2.473140 1.483011 2.468675 2.895287 3.412964 16 H 2.852863 2.137285 3.262300 3.414820 3.827734 17 C 4.799924 4.284137 3.688257 4.508924 4.849065 18 C 4.549375 3.666993 4.593027 5.022646 4.396589 19 O 5.288813 4.578437 4.732604 5.374709 5.172924 20 O 5.664683 5.294828 4.174165 5.095681 5.740415 21 O 5.252562 4.303683 5.657831 5.961306 4.988787 22 H 3.248315 1.931446 3.316166 3.850467 3.554034 23 H 3.563329 2.874208 1.999037 3.199939 4.062159 6 7 8 9 10 6 H 0.000000 7 H 2.901287 0.000000 8 H 2.266973 1.749969 0.000000 9 C 4.145806 3.889759 4.646470 0.000000 10 C 4.424186 3.360585 4.227068 1.347253 0.000000 11 H 4.164314 2.508966 2.533363 4.023052 2.988758 12 H 2.519556 4.200235 4.161183 2.626565 3.557415 13 C 3.257308 3.397524 2.707224 3.554538 3.143579 14 H 3.493857 3.832626 2.675064 4.617444 4.186224 15 C 2.715027 3.880282 3.271320 3.132889 3.315140 16 H 2.663402 4.467226 3.499059 4.114864 4.381491 17 C 5.851001 4.405409 5.509017 2.310757 1.485002 18 C 5.498375 5.111561 6.069960 1.486117 2.304870 19 O 6.320525 5.301854 6.428461 2.296176 2.291279 20 O 6.709776 4.868506 6.015674 3.474813 2.447785 21 O 6.107695 6.068910 6.991045 2.448488 3.469471 22 H 4.024883 4.365017 4.737966 1.060794 2.002035 23 H 4.458226 3.575314 4.045011 2.008266 1.055675 11 12 13 14 15 11 H 0.000000 12 H 4.828280 0.000000 13 C 2.165773 3.430042 0.000000 14 H 2.536119 4.155329 1.080131 0.000000 15 C 3.427315 2.177406 1.458177 2.106231 0.000000 16 H 4.156217 2.526434 2.111355 2.249902 1.079926 17 C 3.916255 4.871136 4.470320 5.480080 4.741570 18 C 5.273933 3.721199 4.967484 6.042973 4.519183 19 O 5.150886 4.871637 5.328303 6.394420 5.243952 20 O 4.092740 5.973973 5.075481 5.990532 5.606947 21 O 6.405140 4.062862 5.906511 6.964453 5.238403 22 H 4.213406 2.135823 3.188372 4.218136 2.479595 23 H 2.473257 3.703864 2.398585 3.420184 2.831042 16 17 18 19 20 16 H 0.000000 17 C 5.818372 0.000000 18 C 5.470049 2.315321 0.000000 19 O 6.283470 1.399953 1.401167 0.000000 20 O 6.679414 1.188692 3.440387 2.273156 0.000000 21 O 6.081268 3.439265 1.188639 2.272395 4.500242 22 H 3.405229 3.073211 2.107552 3.042368 4.191598 23 H 3.897380 2.115035 3.072669 3.045822 2.810015 21 22 23 21 O 0.000000 22 H 2.800016 0.000000 23 H 4.188878 2.153228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251188 -0.854251 1.183553 2 6 0 1.514243 -1.343889 -0.077234 3 6 0 1.768419 1.321761 -0.083789 4 6 0 2.408011 0.701159 1.179736 5 1 0 1.745949 -1.200717 2.074215 6 1 0 3.233531 -1.310414 1.157812 7 1 0 1.979883 1.142357 2.068716 8 1 0 3.464119 0.944795 1.162956 9 6 0 -0.697138 -0.742361 -0.031670 10 6 0 -0.569780 0.598706 -0.051942 11 1 0 1.815760 2.398665 -0.096847 12 1 0 1.335009 -2.405607 -0.084899 13 6 0 2.325206 0.654833 -1.275868 14 1 0 3.339384 0.944111 -1.509199 15 6 0 2.172488 -0.795277 -1.287631 16 1 0 3.106133 -1.293658 -1.502488 17 6 0 -1.917081 1.219552 0.015588 18 6 0 -2.142156 -1.084785 0.025020 19 8 0 -2.813943 0.144792 0.035553 20 8 0 -2.274601 2.353038 0.035007 21 8 0 -2.716141 -2.125482 0.043806 22 1 0 -0.239144 -1.196689 -0.873758 23 1 0 -0.023547 0.945683 -0.886019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069245 0.5630185 0.4581976 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 764.3737592243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.307195358 A.U. after 18 cycles Convg = 0.9571D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011860935 -0.023176142 0.004812088 2 6 -0.031855882 0.021678951 0.000157192 3 6 0.012747239 0.017598011 -0.007779419 4 6 -0.004772773 -0.016480174 0.010352594 5 1 0.000897385 -0.000054253 -0.000078720 6 1 -0.001584122 0.000221144 0.002880205 7 1 -0.000953966 -0.000216836 0.000762921 8 1 0.002216223 -0.000024098 -0.000099005 9 6 -0.038292160 0.051434426 0.025609113 10 6 0.068913531 0.045551367 0.009006253 11 1 -0.000511425 -0.006373875 0.002645444 12 1 0.000841147 -0.000408041 -0.001172582 13 6 -0.104714354 -0.023981095 -0.023244568 14 1 0.032182655 0.003757719 0.027757044 15 6 0.069282440 -0.027936302 -0.075711217 16 1 -0.007013899 0.002770480 0.039311995 17 6 -0.004453986 -0.013423962 -0.027093610 18 6 -0.017354785 -0.019558454 -0.030046413 19 8 -0.000951121 0.002988217 -0.000429214 20 8 0.002002295 0.000853429 0.005361862 21 8 0.002542332 0.002290968 0.006797709 22 1 -0.003770213 -0.010415365 0.021245622 23 1 0.012742505 -0.007096119 0.008954704 ------------------------------------------------------------------- Cartesian Forces: Max 0.104714354 RMS 0.025584705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043097733 RMS 0.008604876 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 --- -0.10480 -0.02800 -0.00264 -0.00088 0.00149 Eigenvalues --- 0.00300 0.00919 0.00998 0.01200 0.01426 Eigenvalues --- 0.01653 0.01857 0.02307 0.02359 0.02628 Eigenvalues --- 0.02929 0.03348 0.03387 0.03952 0.04217 Eigenvalues --- 0.04300 0.04618 0.04796 0.05032 0.05296 Eigenvalues --- 0.05724 0.06948 0.07320 0.07427 0.08350 Eigenvalues --- 0.09049 0.09684 0.10109 0.11779 0.12860 Eigenvalues --- 0.15922 0.16084 0.18120 0.19046 0.19311 Eigenvalues --- 0.19874 0.21684 0.23477 0.25318 0.26686 Eigenvalues --- 0.27209 0.28763 0.33501 0.34008 0.35642 Eigenvalues --- 0.36110 0.36372 0.36592 0.36995 0.37759 Eigenvalues --- 0.37853 0.37913 0.38089 0.38281 0.38373 Eigenvalues --- 0.64978 1.03193 1.043111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00165 -0.00420 0.00196 -0.00321 0.47050 R6 R7 R8 R9 R10 1 0.00071 -0.11466 0.10178 0.00077 0.49139 R11 R12 R13 R14 R15 1 0.00410 -0.13243 0.07318 0.00085 -0.00314 R16 R17 R18 R19 R20 1 -0.08674 0.01010 -0.02417 0.01786 -0.02433 R21 R22 R23 R24 R25 1 -0.00017 0.20334 -0.00017 -0.01241 -0.00269 R26 R27 A1 A2 A3 1 -0.00531 -0.00231 0.02309 0.01151 -0.03310 A4 A5 A6 A7 A8 1 0.01079 -0.01675 0.00118 -0.03176 0.01909 A9 A10 A11 A12 A13 1 0.06283 -0.09961 -0.03451 -0.04017 0.00459 A14 A15 A16 A17 A18 1 -0.03294 0.02779 -0.04205 0.00697 0.06183 A19 A20 A21 A22 A23 1 -0.10888 0.01638 -0.04174 -0.00933 0.02888 A24 A25 A26 A27 A28 1 0.02114 0.01348 0.00808 -0.01945 0.01339 A29 A30 A31 A32 A33 1 -0.01730 -0.00009 -0.03663 0.02949 0.00739 A34 A35 A36 A37 A38 1 0.03667 0.11660 0.01652 -0.01660 0.00054 A39 A40 A41 A42 A43 1 0.07348 0.10267 0.05961 0.00348 -0.00343 A44 A45 A46 A47 A48 1 -0.00568 0.04090 -0.00375 0.01090 -0.01633 A49 A50 A51 A52 A53 1 0.00553 0.00847 -0.01082 0.00243 -0.02798 D1 D2 D3 D4 D5 1 -0.03574 0.01402 -0.06471 -0.10730 0.00314 D6 D7 D8 D9 D10 1 0.05291 -0.02583 -0.06841 -0.00823 0.04154 D11 D12 D13 D14 D15 1 -0.03720 -0.07978 0.00288 0.03567 0.02811 D16 D17 D18 D19 D20 1 -0.03699 -0.00421 -0.01176 -0.03430 -0.00152 D21 D22 D23 D24 D25 1 -0.00907 -0.00144 -0.02117 -0.00715 -0.02688 D26 D27 D28 D29 D30 1 -0.03194 -0.05167 0.08387 0.10998 0.05943 D31 D32 D33 D34 D35 1 0.08553 -0.00538 0.02073 0.01784 0.04394 D36 D37 D38 D39 D40 1 0.01230 -0.01702 -0.01424 0.00891 -0.02041 D41 D42 D43 D44 D45 1 -0.01763 0.05332 0.02400 0.02679 0.08286 D46 D47 D48 D49 D50 1 0.05354 0.05632 -0.00876 0.00267 -0.00105 D51 D52 D53 D54 D55 1 0.01038 0.02604 0.03747 -0.11957 -0.06330 D56 D57 D58 D59 D60 1 -0.07738 -0.02110 -0.06396 -0.00769 -0.02248 D61 D62 D63 D64 D65 1 0.03379 0.00346 -0.00378 -0.19038 0.01406 D66 D67 D68 D69 D70 1 0.00682 -0.17979 0.19072 0.18348 -0.00313 D71 D72 D73 D74 D75 1 0.02626 0.03234 0.00595 0.01203 -0.12111 D76 D77 D78 D79 D80 1 -0.11503 -0.02909 -0.03623 -0.01750 -0.02463 D81 D82 D83 D84 D85 1 0.15059 0.14345 -0.01015 -0.05893 0.07531 D86 D87 D88 D89 D90 1 0.02653 0.02101 0.02701 -0.01735 -0.02253 RFO step: Lambda0=3.958016505D-03 Lambda=-8.02565801D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.02251130 RMS(Int)= 0.00067093 Iteration 2 RMS(Cart)= 0.00060332 RMS(Int)= 0.00025162 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91068 -0.00533 0.00000 -0.00549 -0.00549 2.90519 R2 2.95421 0.00219 0.00000 -0.00156 -0.00153 2.95268 R3 2.04281 -0.00038 0.00000 -0.00048 -0.00048 2.04233 R4 2.04732 -0.00006 0.00000 0.00027 0.00027 2.04759 R5 4.33160 -0.01842 0.00000 -0.00376 -0.00374 4.32786 R6 2.03479 -0.00120 0.00000 -0.00095 -0.00095 2.03385 R7 2.80249 -0.01329 0.00000 -0.03628 -0.03605 2.76643 R8 3.64990 0.00472 0.00000 0.02920 0.02912 3.67903 R9 2.92189 -0.00376 0.00000 -0.00463 -0.00460 2.91728 R10 4.62539 -0.02319 0.00000 -0.01823 -0.01840 4.60699 R11 2.03717 -0.00104 0.00000 -0.00134 -0.00134 2.03583 R12 2.78749 -0.01314 0.00000 -0.03442 -0.03433 2.75317 R13 3.77763 0.00096 0.00000 0.01898 0.01899 3.79662 R14 2.04251 -0.00042 0.00000 -0.00032 -0.00032 2.04219 R15 2.04842 0.00032 0.00000 -0.00008 -0.00008 2.04834 R16 2.54594 0.04310 0.00000 0.01449 0.01415 2.56009 R17 2.80835 -0.00056 0.00000 0.00393 0.00395 2.81230 R18 2.00461 -0.00123 0.00000 -0.00263 -0.00265 2.00196 R19 2.80625 -0.00190 0.00000 0.00196 0.00199 2.80824 R20 1.99494 -0.00332 0.00000 -0.00218 -0.00218 1.99276 R21 2.04115 -0.00079 0.00000 -0.00172 -0.00172 2.03944 R22 2.75556 -0.04048 0.00000 -0.02840 -0.02804 2.72752 R23 2.04076 -0.00121 0.00000 -0.00175 -0.00175 2.03901 R24 2.64553 0.00544 0.00000 0.00124 0.00119 2.64672 R25 2.24630 0.00088 0.00000 -0.00005 -0.00005 2.24625 R26 2.64782 0.00479 0.00000 0.00013 0.00008 2.64790 R27 2.24620 0.00064 0.00000 -0.00013 -0.00013 2.24608 A1 1.94151 0.00211 0.00000 0.00499 0.00470 1.94621 A2 1.92721 0.00011 0.00000 0.00358 0.00360 1.93081 A3 1.85514 -0.00315 0.00000 -0.00829 -0.00818 1.84696 A4 1.94742 0.00319 0.00000 0.00340 0.00350 1.95092 A5 1.90488 -0.00340 0.00000 -0.00490 -0.00488 1.90000 A6 1.88432 0.00072 0.00000 0.00037 0.00034 1.88466 A7 1.94109 -0.00506 0.00000 -0.02987 -0.02960 1.91149 A8 1.98113 0.00273 0.00000 0.00543 0.00511 1.98624 A9 1.91571 -0.00082 0.00000 0.01938 0.01857 1.93428 A10 2.41537 -0.00217 0.00000 -0.02771 -0.02765 2.38772 A11 1.66927 0.00047 0.00000 0.00446 0.00439 1.67365 A12 1.92554 -0.00829 0.00000 -0.02289 -0.02269 1.90285 A13 2.01843 0.00987 0.00000 0.01619 0.01597 2.03440 A14 1.49182 -0.00332 0.00000 -0.00394 -0.00403 1.48779 A15 1.60896 -0.00438 0.00000 -0.01141 -0.01099 1.59797 A16 1.83999 -0.00196 0.00000 -0.01947 -0.01927 1.82072 A17 1.97435 0.00335 0.00000 0.00773 0.00740 1.98175 A18 1.89947 -0.00284 0.00000 0.01677 0.01615 1.91562 A19 2.24367 0.00208 0.00000 -0.01209 -0.01211 2.23156 A20 1.91475 -0.00320 0.00000 -0.00774 -0.00786 1.90688 A21 1.81062 -0.00802 0.00000 -0.01933 -0.01897 1.79165 A22 2.01009 0.01063 0.00000 0.01617 0.01591 2.02599 A23 1.79511 -0.00731 0.00000 -0.01430 -0.01431 1.78080 A24 1.49972 -0.00540 0.00000 -0.01528 -0.01483 1.48490 A25 1.93890 0.00250 0.00000 0.00604 0.00579 1.94469 A26 1.94378 0.00318 0.00000 0.00350 0.00354 1.94732 A27 1.89800 -0.00416 0.00000 -0.00557 -0.00550 1.89250 A28 1.92243 -0.00075 0.00000 0.00316 0.00322 1.92565 A29 1.87565 -0.00165 0.00000 -0.00818 -0.00814 1.86752 A30 1.88274 0.00059 0.00000 0.00030 0.00027 1.88301 A31 1.74134 0.00117 0.00000 0.00791 0.00776 1.74910 A32 2.64321 0.00295 0.00000 -0.00539 -0.00548 2.63773 A33 1.89848 -0.00417 0.00000 -0.00285 -0.00280 1.89568 A34 1.95365 0.00367 0.00000 0.01377 0.01374 1.96738 A35 1.92987 -0.00699 0.00000 -0.01021 -0.01016 1.91970 A36 1.96552 -0.00578 0.00000 -0.00381 -0.00394 1.96158 A37 2.40952 0.00744 0.00000 0.00380 0.00346 2.41298 A38 1.90679 -0.00203 0.00000 -0.00160 -0.00161 1.90518 A39 1.96922 0.00173 0.00000 0.01125 0.01112 1.98034 A40 1.94761 -0.00377 0.00000 -0.00116 -0.00115 1.94646 A41 1.99095 0.00879 0.00000 0.02723 0.02632 2.01727 A42 2.00052 0.01275 0.00000 0.01559 0.01535 2.01587 A43 1.94221 -0.00557 0.00000 0.01310 0.01160 1.95381 A44 1.99083 0.01189 0.00000 0.01667 0.01664 2.00746 A45 1.95562 0.00593 0.00000 0.02579 0.02484 1.98046 A46 1.94981 -0.00340 0.00000 0.01401 0.01259 1.96239 A47 1.83477 -0.00325 0.00000 0.00072 0.00073 1.83550 A48 2.30808 0.00377 0.00000 0.00099 0.00098 2.30907 A49 2.14021 -0.00056 0.00000 -0.00180 -0.00181 2.13840 A50 1.83825 -0.00232 0.00000 0.00100 0.00099 1.83924 A51 2.30754 0.00293 0.00000 -0.00003 -0.00003 2.30751 A52 2.13729 -0.00064 0.00000 -0.00105 -0.00106 2.13623 A53 1.94597 0.01170 0.00000 0.00241 0.00232 1.94829 D1 -1.22393 -0.00275 0.00000 -0.00445 -0.00461 -1.22854 D2 -3.08257 -0.00190 0.00000 0.00422 0.00418 -3.07839 D3 0.91185 -0.01720 0.00000 -0.04016 -0.04032 0.87153 D4 -1.14324 -0.00593 0.00000 -0.02020 -0.02015 -1.16338 D5 0.94822 0.00296 0.00000 0.00612 0.00601 0.95423 D6 -0.91042 0.00381 0.00000 0.01479 0.01479 -0.89563 D7 3.08400 -0.01150 0.00000 -0.02959 -0.02971 3.05430 D8 1.02891 -0.00022 0.00000 -0.00963 -0.00953 1.01938 D9 2.98766 0.00208 0.00000 0.00372 0.00364 2.99130 D10 1.12902 0.00293 0.00000 0.01240 0.01243 1.14145 D11 -1.15974 -0.01237 0.00000 -0.03198 -0.03207 -1.19182 D12 3.06835 -0.00109 0.00000 -0.01202 -0.01190 3.05646 D13 0.00884 0.00101 0.00000 0.00094 0.00090 0.00974 D14 2.15881 0.00412 0.00000 0.01189 0.01188 2.17068 D15 -2.05197 0.00413 0.00000 0.01084 0.01085 -2.04112 D16 -2.15187 -0.00301 0.00000 -0.00987 -0.00991 -2.16178 D17 -0.00190 0.00009 0.00000 0.00107 0.00106 -0.00084 D18 2.07051 0.00010 0.00000 0.00002 0.00004 2.07055 D19 2.05033 -0.00368 0.00000 -0.00927 -0.00934 2.04099 D20 -2.08289 -0.00057 0.00000 0.00168 0.00164 -2.08125 D21 -0.01048 -0.00056 0.00000 0.00063 0.00061 -0.00987 D22 1.10725 0.00178 0.00000 0.00865 0.00889 1.11615 D23 -2.00974 0.00647 0.00000 0.03599 0.03618 -1.97355 D24 -3.11771 0.00346 0.00000 0.00743 0.00745 -3.11025 D25 0.04849 0.00814 0.00000 0.03477 0.03474 0.08323 D26 -1.02283 0.01199 0.00000 0.02014 0.01986 -1.00297 D27 2.14336 0.01667 0.00000 0.04748 0.04715 2.19051 D28 -0.93434 0.01267 0.00000 0.03764 0.03792 -0.89641 D29 1.30276 0.02348 0.00000 0.09451 0.09490 1.39766 D30 1.21065 0.00021 0.00000 -0.00216 -0.00187 1.20879 D31 -2.83543 0.01103 0.00000 0.05471 0.05511 -2.78032 D32 3.08002 0.00097 0.00000 -0.00212 -0.00221 3.07780 D33 -0.96607 0.01179 0.00000 0.05475 0.05476 -0.91131 D34 1.57853 0.00671 0.00000 0.00763 0.00770 1.58623 D35 -2.46756 0.01752 0.00000 0.06450 0.06468 -2.40288 D36 1.00062 0.00425 0.00000 0.01312 0.01322 1.01384 D37 -1.16156 -0.00104 0.00000 0.00215 0.00223 -1.15932 D38 3.07491 -0.00039 0.00000 0.00478 0.00484 3.07975 D39 3.09290 0.00094 0.00000 -0.00467 -0.00473 3.08817 D40 0.93072 -0.00435 0.00000 -0.01564 -0.01572 0.91500 D41 -1.11599 -0.00370 0.00000 -0.01301 -0.01311 -1.12911 D42 -0.93249 0.01551 0.00000 0.03714 0.03720 -0.89528 D43 -3.09467 0.01023 0.00000 0.02618 0.02621 -3.06845 D44 1.14181 0.01088 0.00000 0.02880 0.02882 1.17063 D45 0.81509 0.00666 0.00000 0.02491 0.02490 0.83999 D46 -1.34709 0.00138 0.00000 0.01394 0.01392 -1.33318 D47 2.88938 0.00203 0.00000 0.01657 0.01652 2.90590 D48 -1.00772 0.00144 0.00000 -0.00035 -0.00046 -1.00818 D49 2.06941 -0.00753 0.00000 -0.03874 -0.03888 2.03053 D50 -3.13892 0.00037 0.00000 0.00626 0.00617 -3.13275 D51 -0.06179 -0.00860 0.00000 -0.03213 -0.03225 -0.09404 D52 0.98792 -0.00580 0.00000 0.00261 0.00249 0.99041 D53 -2.21814 -0.01478 0.00000 -0.03578 -0.03593 -2.25406 D54 -1.29413 -0.02173 0.00000 -0.09106 -0.09146 -1.38559 D55 0.97377 -0.00903 0.00000 -0.03035 -0.03066 0.94310 D56 3.03637 -0.01464 0.00000 -0.06678 -0.06713 2.96924 D57 -0.97892 -0.00194 0.00000 -0.00607 -0.00633 -0.98525 D58 0.94374 -0.01108 0.00000 -0.05296 -0.05305 0.89068 D59 -3.07155 0.00162 0.00000 0.00775 0.00774 -3.06381 D60 2.72912 -0.02136 0.00000 -0.07540 -0.07565 2.65347 D61 -1.28617 -0.00866 0.00000 -0.01468 -0.01485 -1.30102 D62 -0.01494 -0.00215 0.00000 -0.00817 -0.00812 -0.02306 D63 -3.11091 0.00379 0.00000 0.01876 0.01871 -3.09220 D64 0.99511 0.00898 0.00000 0.01340 0.01341 1.00852 D65 3.11423 -0.00443 0.00000 -0.02209 -0.02213 3.09210 D66 0.01827 0.00151 0.00000 0.00485 0.00470 0.02296 D67 -2.15890 0.00670 0.00000 -0.00051 -0.00060 -2.15950 D68 -1.03126 -0.01374 0.00000 -0.02790 -0.02790 -1.05916 D69 2.15596 -0.00780 0.00000 -0.00096 -0.00107 2.15489 D70 -0.02120 -0.00261 0.00000 -0.00632 -0.00637 -0.02757 D71 3.11572 -0.00500 0.00000 -0.02747 -0.02725 3.08847 D72 -0.04181 -0.00793 0.00000 -0.03329 -0.03319 -0.07500 D73 -0.00027 -0.00016 0.00000 0.00093 0.00103 0.00077 D74 3.12539 -0.00309 0.00000 -0.00489 -0.00490 3.12049 D75 -2.15226 0.00261 0.00000 -0.00771 -0.00764 -2.15990 D76 0.97339 -0.00032 0.00000 -0.01354 -0.01358 0.95982 D77 -3.10793 0.00674 0.00000 0.02879 0.02900 -3.07894 D78 0.05042 0.00954 0.00000 0.03467 0.03478 0.08521 D79 -0.02937 -0.00214 0.00000 -0.00881 -0.00867 -0.03804 D80 3.12898 0.00065 0.00000 -0.00293 -0.00288 3.12610 D81 2.16035 -0.00408 0.00000 0.00370 0.00367 2.16402 D82 -0.96448 -0.00128 0.00000 0.00958 0.00946 -0.95502 D83 -0.02694 -0.00292 0.00000 -0.00540 -0.00536 -0.03230 D84 -2.26700 -0.01842 0.00000 -0.06807 -0.06797 -2.33497 D85 2.26471 0.01612 0.00000 0.06051 0.06038 2.32509 D86 0.02465 0.00063 0.00000 -0.00217 -0.00223 0.02242 D87 0.02957 0.00236 0.00000 0.00962 0.00957 0.03914 D88 -3.12676 -0.00004 0.00000 0.00448 0.00453 -3.12223 D89 -0.01921 -0.00140 0.00000 -0.00682 -0.00684 -0.02605 D90 3.13637 0.00113 0.00000 -0.00171 -0.00164 3.13472 Item Value Threshold Converged? Maximum Force 0.043098 0.000450 NO RMS Force 0.008605 0.000300 NO Maximum Displacement 0.122110 0.001800 NO RMS Displacement 0.022558 0.001200 NO Predicted change in Energy=-2.517451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006129 -0.054891 -0.014910 2 6 0 -0.046593 0.096454 1.514445 3 6 0 2.482373 0.082011 0.597609 4 6 0 1.461179 -0.055608 -0.551918 5 1 0 -0.546902 -0.937904 -0.324568 6 1 0 -0.523780 0.810563 -0.411244 7 1 0 1.670154 -0.940592 -1.135876 8 1 0 1.590854 0.806553 -1.195951 9 6 0 0.729950 -1.822453 2.494153 10 6 0 2.010960 -1.815871 2.053371 11 1 0 3.507686 0.032901 0.270606 12 1 0 -1.037571 0.039730 1.930492 13 6 0 2.130944 1.221417 1.434776 14 1 0 2.416976 2.188262 1.049913 15 6 0 0.781974 1.222736 1.948109 16 1 0 0.298833 2.180743 1.833924 17 6 0 2.697192 -3.044640 2.530417 18 6 0 0.516013 -3.045809 3.314143 19 8 0 1.745477 -3.717934 3.306657 20 8 0 3.801686 -3.455602 2.375087 21 8 0 -0.429170 -3.453768 3.908198 22 1 0 0.487426 -0.960240 3.059916 23 1 0 2.543191 -0.946225 2.322560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537358 0.000000 3 C 2.566430 2.690068 0.000000 4 C 1.562489 2.562491 1.543758 0.000000 5 H 1.080757 2.168450 3.326731 2.205113 0.000000 6 H 1.083537 2.108539 3.253540 2.170277 1.750766 7 H 2.202490 3.323687 2.170343 1.080683 2.360840 8 H 2.165017 3.245262 2.129936 1.083936 2.893516 9 C 3.156182 2.290207 3.208558 3.596524 3.218380 10 C 3.383413 2.860237 2.437914 3.191914 3.601122 11 H 3.526489 3.766175 1.077316 2.207391 4.211458 12 H 2.203954 1.076266 3.764089 3.523521 2.506356 13 C 2.880561 2.452256 1.456914 2.454860 3.863783 14 H 3.469441 3.265061 2.155262 2.917939 4.521801 15 C 2.471210 1.463933 2.452847 2.888879 3.405780 16 H 2.917060 2.136737 3.271238 3.470526 3.885911 17 C 4.767099 4.292671 3.682097 4.467978 4.807642 18 C 4.505643 3.664595 4.585780 4.978059 4.337427 19 O 5.245838 4.579639 4.724567 5.327482 5.115601 20 O 5.637054 5.307265 4.173095 5.060168 5.704136 21 O 5.207889 4.298894 5.651443 5.917225 4.925418 22 H 3.243116 1.946858 3.336023 3.848623 3.539077 23 H 3.571733 2.906408 2.009085 3.197902 4.068910 6 7 8 9 10 6 H 0.000000 7 H 2.899135 0.000000 8 H 2.255539 1.749976 0.000000 9 C 4.116545 3.852113 4.611908 0.000000 10 C 4.404246 3.324689 4.196629 1.354740 0.000000 11 H 4.162018 2.510459 2.534478 4.012769 2.972607 12 H 2.518311 4.206593 4.155873 2.628606 3.570980 13 C 3.259471 3.390408 2.717451 3.514286 3.101963 14 H 3.561050 3.889106 2.763242 4.584509 4.147874 15 C 2.727898 3.870377 3.273012 3.094196 3.279424 16 H 2.755877 4.521390 3.569013 4.080115 4.353442 17 C 5.821564 4.350118 5.471882 2.316268 1.486055 18 C 5.461802 5.056347 6.028012 1.488205 2.310230 19 O 6.283279 5.239791 6.385012 2.298762 2.293263 20 O 6.683821 4.816178 5.983817 3.480936 2.449269 21 O 6.070506 6.013809 6.948609 2.450362 3.475245 22 H 4.025820 4.359346 4.738303 1.059394 2.016530 23 H 4.468366 3.566932 4.044639 2.021153 1.054521 11 12 13 14 15 11 H 0.000000 12 H 4.838866 0.000000 13 C 2.159463 3.417836 0.000000 14 H 2.538218 4.162391 1.079223 0.000000 15 C 3.414561 2.170382 1.443340 2.100530 0.000000 16 H 4.165804 2.525714 2.106242 2.258597 1.078999 17 C 3.903191 4.880748 4.440755 5.445519 4.713559 18 C 5.262288 3.721379 4.934495 6.011314 4.489684 19 O 5.137290 4.874343 5.296198 6.358220 5.213849 20 O 4.084719 5.986102 5.054708 5.960429 5.584606 21 O 6.394355 4.060296 5.876169 6.935622 5.213302 22 H 4.229485 2.145030 3.178342 4.204324 2.467440 23 H 2.469707 3.734659 2.378399 3.385347 2.818952 16 17 18 19 20 16 H 0.000000 17 C 5.791532 0.000000 18 C 5.436456 2.317708 0.000000 19 O 6.249489 1.400584 1.401210 0.000000 20 O 6.658170 1.188666 3.441716 2.272584 0.000000 21 O 6.048166 3.440902 1.188572 2.271723 4.500064 22 H 3.377039 3.083530 2.101201 3.041127 4.204776 23 H 3.879927 2.114300 3.082359 3.047485 2.807765 21 22 23 21 O 0.000000 22 H 2.788802 0.000000 23 H 4.199637 2.184046 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220596 -0.854451 1.193323 2 6 0 1.528741 -1.352847 -0.085899 3 6 0 1.772974 1.326110 -0.083920 4 6 0 2.371441 0.700739 1.194336 5 1 0 1.697886 -1.207205 2.071033 6 1 0 3.207331 -1.302100 1.189130 7 1 0 1.924412 1.142742 2.073354 8 1 0 3.428033 0.942585 1.200727 9 6 0 -0.678614 -0.743516 -0.049159 10 6 0 -0.555963 0.605425 -0.074340 11 1 0 1.811708 2.402672 -0.095120 12 1 0 1.350232 -2.414138 -0.097900 13 6 0 2.310341 0.653584 -1.259310 14 1 0 3.300634 0.960042 -1.559521 15 6 0 2.161656 -0.781979 -1.276121 16 1 0 3.070975 -1.286845 -1.563330 17 6 0 -1.906296 1.219639 0.013428 18 6 0 -2.124580 -1.087740 0.024632 19 8 0 -2.798793 0.140530 0.038088 20 8 0 -2.270482 2.350852 0.038925 21 8 0 -2.697396 -2.128906 0.048235 22 1 0 -0.237739 -1.210305 -0.891806 23 1 0 -0.021890 0.962969 -0.910368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3033957 0.5695374 0.4624994 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.0408612168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.332368784 A.U. after 18 cycles Convg = 0.6054D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010536464 -0.021298437 0.004563927 2 6 -0.027981832 0.018258515 -0.001634616 3 6 0.010192952 0.015812161 -0.008607118 4 6 -0.004480117 -0.016565692 0.009368070 5 1 0.001086804 -0.000197595 -0.000190375 6 1 -0.001709138 -0.000062955 0.002125356 7 1 -0.001281483 -0.000352015 0.000676016 8 1 0.002476644 -0.000308245 -0.000345379 9 6 -0.026304458 0.046903472 0.026025059 10 6 0.056338775 0.041494734 0.014346499 11 1 -0.000403011 -0.005137506 0.002125855 12 1 0.000460557 0.000666839 -0.001238167 13 6 -0.090605011 -0.016857444 -0.025355401 14 1 0.031640081 0.001002162 0.027768767 15 6 0.055477224 -0.020860896 -0.070754605 16 1 -0.006068981 0.000614439 0.039430936 17 6 -0.006325738 -0.013186172 -0.025360782 18 6 -0.014662837 -0.019236962 -0.030631868 19 8 -0.000835716 0.001778471 -0.000804330 20 8 0.001820612 0.001122290 0.004929207 21 8 0.002322343 0.002444345 0.006387985 22 1 -0.003366845 -0.009503023 0.018885555 23 1 0.011672711 -0.006530487 0.008289412 ------------------------------------------------------------------- Cartesian Forces: Max 0.090605011 RMS 0.022659648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031223363 RMS 0.007297473 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 --- -0.10358 -0.02791 -0.00205 -0.00100 0.00157 Eigenvalues --- 0.00313 0.00918 0.01028 0.01203 0.01446 Eigenvalues --- 0.01654 0.01851 0.02307 0.02357 0.02625 Eigenvalues --- 0.02931 0.03345 0.03384 0.03948 0.04212 Eigenvalues --- 0.04296 0.04608 0.04763 0.05023 0.05264 Eigenvalues --- 0.05667 0.06926 0.07316 0.07419 0.08343 Eigenvalues --- 0.09006 0.09653 0.10065 0.11774 0.12810 Eigenvalues --- 0.15796 0.15998 0.18076 0.19054 0.19287 Eigenvalues --- 0.19819 0.21678 0.23465 0.25307 0.26708 Eigenvalues --- 0.27209 0.28752 0.33480 0.34003 0.35630 Eigenvalues --- 0.36089 0.36359 0.36591 0.36994 0.37758 Eigenvalues --- 0.37853 0.37912 0.38088 0.38281 0.38373 Eigenvalues --- 0.64877 1.03192 1.043111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00244 -0.00303 0.00194 -0.00324 0.47273 R6 R7 R8 R9 R10 1 0.00051 -0.11063 0.10063 0.00082 0.49667 R11 R12 R13 R14 R15 1 0.00413 -0.12797 0.07286 0.00084 -0.00304 R16 R17 R18 R19 R20 1 -0.08627 0.00938 -0.02433 0.01736 -0.02620 R21 R22 R23 R24 R25 1 0.00003 0.20196 -0.00001 -0.01258 -0.00260 R26 R27 A1 A2 A3 1 -0.00500 -0.00222 0.02232 0.01123 -0.03254 A4 A5 A6 A7 A8 1 0.01097 -0.01685 0.00116 -0.03035 0.01733 A9 A10 A11 A12 A13 1 0.05958 -0.09797 -0.03634 -0.03612 0.00308 A14 A15 A16 A17 A18 1 -0.03368 0.02897 -0.04110 0.00630 0.05887 A19 A20 A21 A22 A23 1 -0.10821 0.01643 -0.03949 -0.01080 0.02835 A24 A25 A26 A27 A28 1 0.02227 0.01174 0.00856 -0.01945 0.01320 A29 A30 A31 A32 A33 1 -0.01594 -0.00028 -0.03811 0.03153 0.00722 A34 A35 A36 A37 A38 1 0.03778 0.11587 0.01552 -0.01539 0.00081 A39 A40 A41 A42 A43 1 0.07378 0.10161 0.05738 0.00315 -0.00892 A44 A45 A46 A47 A48 1 -0.00716 0.03898 -0.00726 0.01055 -0.01617 A49 A50 A51 A52 A53 1 0.00575 0.00838 -0.01053 0.00228 -0.02784 D1 D2 D3 D4 D5 1 -0.03846 0.01356 -0.06531 -0.10433 0.00065 D6 D7 D8 D9 D10 1 0.05267 -0.02620 -0.06522 -0.01064 0.04138 D11 D12 D13 D14 D15 1 -0.03749 -0.07651 0.00313 0.03532 0.02777 D16 D17 D18 D19 D20 1 -0.03670 -0.00451 -0.01207 -0.03396 -0.00177 D21 D22 D23 D24 D25 1 -0.00932 -0.00002 -0.02301 -0.00667 -0.02965 D26 D27 D28 D29 D30 1 -0.03181 -0.05480 0.08453 0.10587 0.06086 D31 D32 D33 D34 D35 1 0.08221 -0.00499 0.01635 0.01824 0.03959 D36 D37 D38 D39 D40 1 0.01262 -0.01654 -0.01412 0.00968 -0.01948 D41 D42 D43 D44 D45 1 -0.01706 0.05338 0.02422 0.02664 0.08019 D46 D47 D48 D49 D50 1 0.05103 0.05345 -0.00880 0.00572 -0.00134 D51 D52 D53 D54 D55 1 0.01318 0.02557 0.04009 -0.11614 -0.06294 D56 D57 D58 D59 D60 1 -0.07340 -0.02020 -0.06089 -0.00769 -0.01868 D61 D62 D63 D64 D65 1 0.03452 0.00336 -0.00558 -0.19323 0.01650 D66 D67 D68 D69 D70 1 0.00757 -0.18008 0.19371 0.18477 -0.00288 D71 D72 D73 D74 D75 1 0.02842 0.03546 0.00504 0.01209 -0.12201 D76 D77 D78 D79 D80 1 -0.11497 -0.03275 -0.03958 -0.01793 -0.02476 D81 D82 D83 D84 D85 1 0.15111 0.14428 -0.01052 -0.05368 0.07070 D86 D87 D88 D89 D90 1 0.02754 0.02069 0.02632 -0.01663 -0.02260 RFO step: Lambda0=2.374995515D-03 Lambda=-7.23365250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.02320463 RMS(Int)= 0.00061608 Iteration 2 RMS(Cart)= 0.00056612 RMS(Int)= 0.00022519 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00022519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90519 -0.00375 0.00000 -0.00373 -0.00376 2.90143 R2 2.95268 0.00159 0.00000 -0.00170 -0.00169 2.95099 R3 2.04233 -0.00033 0.00000 -0.00048 -0.00048 2.04185 R4 2.04759 -0.00001 0.00000 0.00027 0.00027 2.04786 R5 4.32786 -0.01512 0.00000 -0.00758 -0.00756 4.32031 R6 2.03385 -0.00094 0.00000 -0.00086 -0.00086 2.03298 R7 2.76643 -0.00987 0.00000 -0.02793 -0.02773 2.73871 R8 3.67903 0.00478 0.00000 0.02913 0.02909 3.70812 R9 2.91728 -0.00268 0.00000 -0.00374 -0.00371 2.91357 R10 4.60699 -0.01960 0.00000 -0.02217 -0.02236 4.58463 R11 2.03583 -0.00079 0.00000 -0.00115 -0.00115 2.03468 R12 2.75317 -0.00968 0.00000 -0.02597 -0.02592 2.72725 R13 3.79662 0.00189 0.00000 0.02307 0.02310 3.81972 R14 2.04219 -0.00032 0.00000 -0.00026 -0.00026 2.04193 R15 2.04834 0.00026 0.00000 -0.00004 -0.00004 2.04830 R16 2.56009 0.03122 0.00000 0.01147 0.01124 2.57132 R17 2.81230 -0.00033 0.00000 0.00313 0.00316 2.81546 R18 2.00196 -0.00066 0.00000 -0.00153 -0.00155 2.00042 R19 2.80824 -0.00137 0.00000 0.00173 0.00176 2.81000 R20 1.99276 -0.00239 0.00000 -0.00168 -0.00163 1.99112 R21 2.03944 -0.00062 0.00000 -0.00161 -0.00161 2.03782 R22 2.72752 -0.03028 0.00000 -0.01969 -0.01941 2.70811 R23 2.03901 -0.00091 0.00000 -0.00163 -0.00163 2.03738 R24 2.64672 0.00386 0.00000 0.00103 0.00096 2.64768 R25 2.24625 0.00066 0.00000 -0.00002 -0.00002 2.24624 R26 2.64790 0.00343 0.00000 0.00040 0.00034 2.64824 R27 2.24608 0.00051 0.00000 -0.00008 -0.00008 2.24599 A1 1.94621 0.00162 0.00000 0.00459 0.00435 1.95056 A2 1.93081 0.00025 0.00000 0.00291 0.00294 1.93375 A3 1.84696 -0.00249 0.00000 -0.00640 -0.00630 1.84066 A4 1.95092 0.00237 0.00000 0.00230 0.00239 1.95331 A5 1.90000 -0.00262 0.00000 -0.00422 -0.00420 1.89580 A6 1.88466 0.00049 0.00000 0.00004 0.00001 1.88468 A7 1.91149 -0.00545 0.00000 -0.02997 -0.02971 1.88179 A8 1.98624 0.00212 0.00000 0.00410 0.00384 1.99008 A9 1.93428 0.00003 0.00000 0.01816 0.01748 1.95176 A10 2.38772 -0.00308 0.00000 -0.02753 -0.02747 2.36025 A11 1.67365 0.00082 0.00000 0.00575 0.00569 1.67934 A12 1.90285 -0.00708 0.00000 -0.02050 -0.02035 1.88250 A13 2.03440 0.00781 0.00000 0.01363 0.01341 2.04781 A14 1.48779 -0.00237 0.00000 -0.00187 -0.00197 1.48582 A15 1.59797 -0.00374 0.00000 -0.01069 -0.01034 1.58763 A16 1.82072 -0.00247 0.00000 -0.01908 -0.01890 1.80182 A17 1.98175 0.00272 0.00000 0.00657 0.00624 1.98799 A18 1.91562 -0.00142 0.00000 0.01646 0.01594 1.93156 A19 2.23156 0.00095 0.00000 -0.01139 -0.01146 2.22011 A20 1.90688 -0.00292 0.00000 -0.00820 -0.00831 1.89857 A21 1.79165 -0.00656 0.00000 -0.01666 -0.01634 1.77531 A22 2.02599 0.00842 0.00000 0.01387 0.01361 2.03960 A23 1.78080 -0.00611 0.00000 -0.01437 -0.01436 1.76644 A24 1.48490 -0.00463 0.00000 -0.01381 -0.01337 1.47152 A25 1.94469 0.00200 0.00000 0.00551 0.00532 1.95001 A26 1.94732 0.00240 0.00000 0.00284 0.00286 1.95017 A27 1.89250 -0.00315 0.00000 -0.00450 -0.00443 1.88807 A28 1.92565 -0.00041 0.00000 0.00271 0.00276 1.92841 A29 1.86752 -0.00154 0.00000 -0.00734 -0.00730 1.86022 A30 1.88301 0.00041 0.00000 -0.00001 -0.00003 1.88298 A31 1.74910 0.00147 0.00000 0.00900 0.00888 1.75799 A32 2.63773 0.00152 0.00000 -0.00763 -0.00780 2.62993 A33 1.89568 -0.00312 0.00000 -0.00221 -0.00219 1.89349 A34 1.96738 0.00317 0.00000 0.01235 0.01232 1.97970 A35 1.91970 -0.00598 0.00000 -0.00972 -0.00962 1.91008 A36 1.96158 -0.00433 0.00000 -0.00417 -0.00429 1.95728 A37 2.41298 0.00522 0.00000 0.00286 0.00243 2.41541 A38 1.90518 -0.00148 0.00000 -0.00152 -0.00154 1.90363 A39 1.98034 0.00155 0.00000 0.01018 0.01007 1.99042 A40 1.94646 -0.00318 0.00000 -0.00173 -0.00171 1.94475 A41 2.01727 0.00719 0.00000 0.02279 0.02191 2.03918 A42 2.01587 0.00977 0.00000 0.01259 0.01233 2.02820 A43 1.95381 -0.00380 0.00000 0.01419 0.01294 1.96675 A44 2.00746 0.00931 0.00000 0.01365 0.01358 2.02105 A45 1.98046 0.00527 0.00000 0.02389 0.02299 2.00345 A46 1.96239 -0.00213 0.00000 0.01409 0.01279 1.97518 A47 1.83550 -0.00227 0.00000 0.00092 0.00095 1.83645 A48 2.30907 0.00271 0.00000 0.00038 0.00036 2.30943 A49 2.13840 -0.00048 0.00000 -0.00140 -0.00141 2.13699 A50 1.83924 -0.00157 0.00000 0.00101 0.00102 1.84026 A51 2.30751 0.00204 0.00000 -0.00030 -0.00031 2.30720 A52 2.13623 -0.00052 0.00000 -0.00081 -0.00082 2.13541 A53 1.94829 0.00836 0.00000 0.00141 0.00133 1.94962 D1 -1.22854 -0.00210 0.00000 -0.00351 -0.00361 -1.23214 D2 -3.07839 -0.00107 0.00000 0.00435 0.00430 -3.07409 D3 0.87153 -0.01441 0.00000 -0.03692 -0.03705 0.83448 D4 -1.16338 -0.00496 0.00000 -0.01694 -0.01692 -1.18031 D5 0.95423 0.00237 0.00000 0.00503 0.00497 0.95921 D6 -0.89563 0.00340 0.00000 0.01289 0.01288 -0.88275 D7 3.05430 -0.00994 0.00000 -0.02838 -0.02848 3.02582 D8 1.01938 -0.00050 0.00000 -0.00840 -0.00835 1.01104 D9 2.99130 0.00168 0.00000 0.00294 0.00291 2.99421 D10 1.14145 0.00271 0.00000 0.01081 0.01082 1.15226 D11 -1.19182 -0.01064 0.00000 -0.03047 -0.03054 -1.22236 D12 3.05646 -0.00119 0.00000 -0.01049 -0.01041 3.04605 D13 0.00974 0.00076 0.00000 0.00058 0.00055 0.01029 D14 2.17068 0.00348 0.00000 0.01028 0.01026 2.18095 D15 -2.04112 0.00341 0.00000 0.00911 0.00912 -2.03200 D16 -2.16178 -0.00258 0.00000 -0.00843 -0.00845 -2.17023 D17 -0.00084 0.00014 0.00000 0.00127 0.00126 0.00043 D18 2.07055 0.00008 0.00000 0.00010 0.00012 2.07066 D19 2.04099 -0.00294 0.00000 -0.00715 -0.00721 2.03379 D20 -2.08125 -0.00022 0.00000 0.00255 0.00251 -2.07874 D21 -0.00987 -0.00029 0.00000 0.00138 0.00136 -0.00850 D22 1.11615 0.00187 0.00000 0.00897 0.00915 1.12530 D23 -1.97355 0.00718 0.00000 0.04096 0.04109 -1.93246 D24 -3.11025 0.00292 0.00000 0.00701 0.00700 -3.10325 D25 0.08323 0.00823 0.00000 0.03899 0.03894 0.12217 D26 -1.00297 0.00964 0.00000 0.01808 0.01777 -0.98521 D27 2.19051 0.01495 0.00000 0.05007 0.04971 2.24022 D28 -0.89641 0.01125 0.00000 0.03597 0.03618 -0.86024 D29 1.39766 0.02262 0.00000 0.09442 0.09476 1.49242 D30 1.20879 -0.00006 0.00000 -0.00306 -0.00283 1.20595 D31 -2.78032 0.01131 0.00000 0.05539 0.05575 -2.72458 D32 3.07780 0.00051 0.00000 -0.00186 -0.00197 3.07583 D33 -0.91131 0.01188 0.00000 0.05659 0.05661 -0.85470 D34 1.58623 0.00513 0.00000 0.00574 0.00577 1.59199 D35 -2.40288 0.01650 0.00000 0.06419 0.06435 -2.33854 D36 1.01384 0.00385 0.00000 0.01328 0.01334 1.02718 D37 -1.15932 -0.00040 0.00000 0.00366 0.00372 -1.15561 D38 3.07975 0.00022 0.00000 0.00643 0.00647 3.08623 D39 3.08817 0.00018 0.00000 -0.00535 -0.00542 3.08275 D40 0.91500 -0.00407 0.00000 -0.01497 -0.01504 0.89996 D41 -1.12911 -0.00346 0.00000 -0.01220 -0.01229 -1.14139 D42 -0.89528 0.01302 0.00000 0.03462 0.03465 -0.86063 D43 -3.06845 0.00877 0.00000 0.02500 0.02503 -3.04342 D44 1.17063 0.00939 0.00000 0.02778 0.02779 1.19841 D45 0.83999 0.00599 0.00000 0.02419 0.02419 0.86418 D46 -1.33318 0.00175 0.00000 0.01457 0.01456 -1.31861 D47 2.90590 0.00236 0.00000 0.01735 0.01732 2.92322 D48 -1.00818 0.00098 0.00000 -0.00014 -0.00022 -1.00840 D49 2.03053 -0.00811 0.00000 -0.04246 -0.04258 1.98795 D50 -3.13275 0.00069 0.00000 0.00719 0.00711 -3.12564 D51 -0.09404 -0.00840 0.00000 -0.03512 -0.03525 -0.12929 D52 0.99041 -0.00398 0.00000 0.00456 0.00447 0.99488 D53 -2.25406 -0.01307 0.00000 -0.03776 -0.03789 -2.29196 D54 -1.38559 -0.02117 0.00000 -0.09156 -0.09187 -1.47747 D55 0.94310 -0.00831 0.00000 -0.03002 -0.03028 0.91282 D56 2.96924 -0.01480 0.00000 -0.06843 -0.06870 2.90054 D57 -0.98525 -0.00193 0.00000 -0.00689 -0.00711 -0.99236 D58 0.89068 -0.01116 0.00000 -0.05425 -0.05432 0.83637 D59 -3.06381 0.00170 0.00000 0.00729 0.00727 -3.05653 D60 2.65347 -0.02013 0.00000 -0.07680 -0.07695 2.57652 D61 -1.30102 -0.00727 0.00000 -0.01526 -0.01536 -1.31638 D62 -0.02306 -0.00208 0.00000 -0.00863 -0.00856 -0.03162 D63 -3.09220 0.00385 0.00000 0.02084 0.02085 -3.07135 D64 1.00852 0.00804 0.00000 0.01686 0.01692 1.02544 D65 3.09210 -0.00468 0.00000 -0.02526 -0.02537 3.06673 D66 0.02296 0.00125 0.00000 0.00422 0.00404 0.02700 D67 -2.15950 0.00544 0.00000 0.00024 0.00011 -2.15940 D68 -1.05916 -0.01238 0.00000 -0.03100 -0.03102 -1.09017 D69 2.15489 -0.00645 0.00000 -0.00153 -0.00161 2.15328 D70 -0.02757 -0.00226 0.00000 -0.00551 -0.00554 -0.03311 D71 3.08847 -0.00546 0.00000 -0.03194 -0.03168 3.05678 D72 -0.07500 -0.00800 0.00000 -0.03729 -0.03717 -0.11217 D73 0.00077 -0.00002 0.00000 0.00115 0.00128 0.00205 D74 3.12049 -0.00256 0.00000 -0.00420 -0.00420 3.11628 D75 -2.15990 0.00198 0.00000 -0.00647 -0.00637 -2.16628 D76 0.95982 -0.00056 0.00000 -0.01182 -0.01186 0.94796 D77 -3.07894 0.00715 0.00000 0.03352 0.03377 -3.04517 D78 0.08521 0.00939 0.00000 0.03833 0.03846 0.12366 D79 -0.03804 -0.00187 0.00000 -0.00801 -0.00786 -0.04590 D80 3.12610 0.00037 0.00000 -0.00320 -0.00317 3.12293 D81 2.16402 -0.00326 0.00000 0.00278 0.00279 2.16681 D82 -0.95502 -0.00101 0.00000 0.00759 0.00748 -0.94754 D83 -0.03230 -0.00233 0.00000 -0.00427 -0.00422 -0.03653 D84 -2.33497 -0.01703 0.00000 -0.06680 -0.06672 -2.40169 D85 2.32509 0.01478 0.00000 0.05901 0.05895 2.38404 D86 0.02242 0.00008 0.00000 -0.00351 -0.00354 0.01888 D87 0.03914 0.00217 0.00000 0.00898 0.00893 0.04807 D88 -3.12223 0.00026 0.00000 0.00478 0.00484 -3.11739 D89 -0.02605 -0.00136 0.00000 -0.00652 -0.00656 -0.03261 D90 3.13472 0.00082 0.00000 -0.00183 -0.00175 3.13298 Item Value Threshold Converged? Maximum Force 0.031223 0.000450 NO RMS Force 0.007297 0.000300 NO Maximum Displacement 0.121284 0.001800 NO RMS Displacement 0.023245 0.001200 NO Predicted change in Energy=-2.283176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008608 -0.079562 -0.011495 2 6 0 -0.057939 0.115981 1.510573 3 6 0 2.482308 0.094532 0.591267 4 6 0 1.458173 -0.084010 -0.547328 5 1 0 -0.546602 -0.970623 -0.301426 6 1 0 -0.527139 0.775258 -0.429554 7 1 0 1.674533 -0.978320 -1.113872 8 1 0 1.579248 0.766347 -1.208468 9 6 0 0.731954 -1.794218 2.487280 10 6 0 2.021434 -1.786145 2.052951 11 1 0 3.507917 0.039263 0.268198 12 1 0 -1.048021 0.059270 1.927569 13 6 0 2.122126 1.212581 1.429754 14 1 0 2.445440 2.188724 1.104954 15 6 0 0.783030 1.215339 1.940156 16 1 0 0.315034 2.185693 1.898104 17 6 0 2.696669 -3.028725 2.512503 18 6 0 0.510799 -3.031086 3.287891 19 8 0 1.738934 -3.705989 3.278741 20 8 0 3.798641 -3.445713 2.355388 21 8 0 -0.437470 -3.444065 3.873412 22 1 0 0.478760 -0.947446 3.069902 23 1 0 2.563500 -0.927249 2.333410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535370 0.000000 3 C 2.568715 2.701563 0.000000 4 C 1.561596 2.563894 1.541795 0.000000 5 H 1.080503 2.168603 3.332529 2.205827 0.000000 6 H 1.083681 2.102115 3.249959 2.166489 1.750684 7 H 2.203626 3.329665 2.170487 1.080544 2.365073 8 H 2.160924 3.239837 2.122710 1.083915 2.891198 9 C 3.119672 2.286209 3.197810 3.558238 3.176459 10 C 3.360868 2.869853 2.426082 3.158478 3.578125 11 H 3.529631 3.776866 1.076709 2.209464 4.217045 12 H 2.204455 1.075808 3.774940 3.525146 2.506096 13 C 2.878690 2.441668 1.443199 2.455776 3.858169 14 H 3.523341 3.275316 2.156588 2.978264 4.572930 15 C 2.472327 1.449261 2.441978 2.886469 3.401623 16 H 2.980384 2.138456 3.282964 3.526819 3.942420 17 C 4.731454 4.298943 3.673123 4.423550 4.761595 18 C 4.457267 3.658737 4.574727 4.928660 4.271628 19 O 5.199089 4.578496 4.713712 5.276018 5.052078 20 O 5.606091 5.317198 4.168716 5.020418 5.662673 21 O 5.157160 4.289636 5.640855 5.867399 4.853771 22 H 3.238171 1.962251 3.353141 3.845663 3.523883 23 H 3.582303 2.938934 2.021310 3.198665 4.076392 6 7 8 9 10 6 H 0.000000 7 H 2.896669 0.000000 8 H 2.245808 1.749826 0.000000 9 C 4.086006 3.810832 4.575255 0.000000 10 C 4.383930 3.286593 4.165045 1.360686 0.000000 11 H 4.160555 2.511352 2.535538 3.998994 2.954165 12 H 2.517933 4.211800 4.151774 2.630020 3.583690 13 C 3.266019 3.386801 2.730211 3.477324 3.064453 14 H 3.631642 3.943052 2.850503 4.550900 4.108292 15 C 2.743308 3.864454 3.278626 3.059311 3.248888 16 H 2.848960 4.575065 3.641918 4.044829 4.325653 17 C 5.789553 4.289466 5.431098 2.320507 1.486989 18 C 5.420791 4.994361 5.981582 1.489876 2.314514 19 O 6.242444 5.171012 6.337375 2.301149 2.295248 20 O 6.654688 4.757691 5.947119 3.485599 2.450326 21 O 6.027125 5.950920 6.900740 2.451715 3.479796 22 H 4.028118 4.351412 4.738418 1.058574 2.029150 23 H 4.481579 3.560425 4.047458 2.032209 1.053658 11 12 13 14 15 11 H 0.000000 12 H 4.848761 0.000000 13 C 2.155529 3.409952 0.000000 14 H 2.539527 4.173193 1.078370 0.000000 15 C 3.406406 2.165503 1.433072 2.099678 0.000000 16 H 4.178307 2.525958 2.105202 2.273263 1.078135 17 C 3.886847 4.888820 4.414875 5.409814 4.690594 18 C 5.246743 3.718964 4.904871 5.979504 4.463477 19 O 5.120506 4.875444 5.268578 6.322352 5.188933 20 O 4.072585 5.996504 5.036587 5.928037 5.567022 21 O 6.379437 4.053693 5.848704 6.906796 5.190100 22 H 4.242515 2.156260 3.171190 4.190991 2.458972 23 H 2.468030 3.765768 2.364377 3.351467 2.813433 16 17 18 19 20 16 H 0.000000 17 C 5.765399 0.000000 18 C 5.402279 2.319324 0.000000 19 O 6.216555 1.401093 1.401390 0.000000 20 O 6.637571 1.188657 3.442584 2.272161 0.000000 21 O 6.013507 3.442007 1.188528 2.271338 4.499893 22 H 3.349100 3.092174 2.095258 3.039937 4.215861 23 H 3.864647 2.113293 3.090428 3.048762 2.805123 21 22 23 21 O 0.000000 22 H 2.778167 0.000000 23 H 4.208537 2.211101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186163 -0.854565 1.204653 2 6 0 1.541697 -1.360963 -0.093648 3 6 0 1.774788 1.330498 -0.081645 4 6 0 2.330098 0.700369 1.211297 5 1 0 1.643527 -1.213056 2.067507 6 1 0 3.176585 -1.293852 1.226020 7 1 0 1.861233 1.141948 2.078908 8 1 0 3.386201 0.942077 1.244392 9 6 0 -0.659366 -0.743321 -0.069297 10 6 0 -0.542394 0.612002 -0.099032 11 1 0 1.804048 2.406778 -0.089923 12 1 0 1.364829 -2.422008 -0.109941 13 6 0 2.299853 0.654956 -1.243873 14 1 0 3.262753 0.981477 -1.603164 15 6 0 2.156016 -0.770707 -1.266068 16 1 0 3.037768 -1.280566 -1.619525 17 6 0 -1.895498 1.218934 0.009955 18 6 0 -2.105184 -1.090853 0.023237 19 8 0 -2.783278 0.135435 0.040571 20 8 0 -2.265962 2.347921 0.042364 21 8 0 -2.675303 -2.133303 0.052576 22 1 0 -0.235539 -1.220980 -0.913567 23 1 0 -0.022098 0.979656 -0.938268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989450 0.5764084 0.4671143 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.6275412221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.355188447 A.U. after 18 cycles Convg = 0.6748D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009319268 -0.019257275 0.004473627 2 6 -0.024160270 0.015424127 -0.003277763 3 6 0.007510975 0.014241167 -0.008888511 4 6 -0.003963730 -0.016120814 0.008621090 5 1 0.001202709 -0.000326946 -0.000210230 6 1 -0.001799829 -0.000318939 0.001518860 7 1 -0.001498941 -0.000479179 0.000661005 8 1 0.002623590 -0.000552501 -0.000587826 9 6 -0.017229221 0.043100657 0.027008803 10 6 0.046584353 0.037956738 0.018471530 11 1 -0.000305657 -0.003993114 0.001744870 12 1 0.000180735 0.001552839 -0.001188136 13 6 -0.078626009 -0.011361247 -0.027159441 14 1 0.030445220 -0.001441443 0.027597392 15 6 0.043997990 -0.015013884 -0.066491582 16 1 -0.004980505 -0.001495724 0.038865028 17 6 -0.007784597 -0.012992962 -0.023944662 18 6 -0.012325756 -0.018853353 -0.030978413 19 8 -0.000812924 0.000814014 -0.001225811 20 8 0.001653001 0.001325719 0.004604144 21 8 0.002162487 0.002515151 0.006012778 22 1 -0.002986226 -0.008693454 0.016708659 23 1 0.010793338 -0.006029577 0.007664588 ------------------------------------------------------------------- Cartesian Forces: Max 0.078626009 RMS 0.020378612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022596579 RMS 0.006331893 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 --- -0.10320 -0.02778 -0.00166 -0.00108 0.00166 Eigenvalues --- 0.00323 0.00917 0.01064 0.01213 0.01476 Eigenvalues --- 0.01653 0.01851 0.02305 0.02353 0.02621 Eigenvalues --- 0.02933 0.03338 0.03379 0.03941 0.04205 Eigenvalues --- 0.04292 0.04595 0.04738 0.05012 0.05219 Eigenvalues --- 0.05630 0.06899 0.07310 0.07413 0.08333 Eigenvalues --- 0.08965 0.09611 0.10014 0.11768 0.12743 Eigenvalues --- 0.15691 0.15970 0.18020 0.19023 0.19238 Eigenvalues --- 0.19740 0.21668 0.23453 0.25298 0.26692 Eigenvalues --- 0.27202 0.28733 0.33453 0.33988 0.35613 Eigenvalues --- 0.36057 0.36342 0.36590 0.36994 0.37758 Eigenvalues --- 0.37853 0.37912 0.38088 0.38281 0.38373 Eigenvalues --- 0.64834 1.03192 1.043101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00308 -0.00218 0.00193 -0.00325 0.47353 R6 R7 R8 R9 R10 1 0.00045 -0.10994 0.09980 0.00082 0.49942 R11 R12 R13 R14 R15 1 0.00415 -0.12652 0.07197 0.00084 -0.00298 R16 R17 R18 R19 R20 1 -0.08713 0.00914 -0.02475 0.01729 -0.02790 R21 R22 R23 R24 R25 1 0.00014 0.20104 0.00007 -0.01268 -0.00259 R26 R27 A1 A2 A3 1 -0.00489 -0.00219 0.02150 0.01112 -0.03216 A4 A5 A6 A7 A8 1 0.01123 -0.01687 0.00112 -0.02989 0.01555 A9 A10 A11 A12 A13 1 0.05717 -0.09680 -0.03782 -0.03270 0.00212 A14 A15 A16 A17 A18 1 -0.03420 0.02952 -0.04073 0.00563 0.05675 A19 A20 A21 A22 A23 1 -0.10712 0.01617 -0.03742 -0.01193 0.02720 A24 A25 A26 A27 A28 1 0.02271 0.01009 0.00906 -0.01941 0.01331 A29 A30 A31 A32 A33 1 -0.01501 -0.00047 -0.03906 0.03289 0.00729 A34 A35 A36 A37 A38 1 0.03939 0.11418 0.01440 -0.01396 0.00101 A39 A40 A41 A42 A43 1 0.07424 0.10039 0.05618 0.00288 -0.01319 A44 A45 A46 A47 A48 1 -0.00823 0.03806 -0.00927 0.01029 -0.01608 A49 A50 A51 A52 A53 1 0.00593 0.00825 -0.01039 0.00232 -0.02796 D1 D2 D3 D4 D5 1 -0.04084 0.01342 -0.06641 -0.10176 -0.00145 D6 D7 D8 D9 D10 1 0.05281 -0.02702 -0.06237 -0.01269 0.04158 D11 D12 D13 D14 D15 1 -0.03825 -0.07360 0.00326 0.03524 0.02773 D16 D17 D18 D19 D20 1 -0.03662 -0.00464 -0.01216 -0.03392 -0.00195 D21 D22 D23 D24 D25 1 -0.00946 0.00157 -0.02277 -0.00610 -0.03045 D26 D27 D28 D29 D30 1 -0.03115 -0.05550 0.08549 0.10486 0.06161 D31 D32 D33 D34 D35 1 0.08099 -0.00480 0.01457 0.01850 0.03787 D36 D37 D38 D39 D40 1 0.01347 -0.01574 -0.01360 0.01027 -0.01894 D41 D42 D43 D44 D45 1 -0.01679 0.05406 0.02484 0.02699 0.07815 D46 D47 D48 D49 D50 1 0.04893 0.05108 -0.00901 0.00712 -0.00130 D51 D52 D53 D54 D55 1 0.01483 0.02534 0.04147 -0.11529 -0.06298 D56 D57 D58 D59 D60 1 -0.07174 -0.01942 -0.05988 -0.00757 -0.01793 D61 D62 D63 D64 D65 1 0.03438 0.00312 -0.00651 -0.19479 0.01809 D66 D67 D68 D69 D70 1 0.00845 -0.17983 0.19504 0.18541 -0.00287 D71 D72 D73 D74 D75 1 0.02862 0.03662 0.00424 0.01225 -0.12301 D76 D77 D78 D79 D80 1 -0.11501 -0.03527 -0.04146 -0.01868 -0.02486 D81 D82 D83 D84 D85 1 0.15107 0.14488 -0.01090 -0.05096 0.06815 D86 D87 D88 D89 D90 1 0.02809 0.02075 0.02573 -0.01621 -0.02296 RFO step: Lambda0=1.232417691D-03 Lambda=-6.60668471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02368788 RMS(Int)= 0.00057148 Iteration 2 RMS(Cart)= 0.00053339 RMS(Int)= 0.00020960 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90143 -0.00270 0.00000 -0.00252 -0.00256 2.89887 R2 2.95099 0.00108 0.00000 -0.00177 -0.00178 2.94921 R3 2.04185 -0.00027 0.00000 -0.00044 -0.00044 2.04141 R4 2.04786 0.00002 0.00000 0.00026 0.00026 2.04812 R5 4.32031 -0.01234 0.00000 -0.01262 -0.01260 4.30771 R6 2.03298 -0.00071 0.00000 -0.00069 -0.00069 2.03230 R7 2.73871 -0.00788 0.00000 -0.02365 -0.02345 2.71526 R8 3.70812 0.00481 0.00000 0.02838 0.02839 3.73651 R9 2.91357 -0.00196 0.00000 -0.00284 -0.00281 2.91076 R10 4.58463 -0.01654 0.00000 -0.02734 -0.02756 4.55708 R11 2.03468 -0.00061 0.00000 -0.00097 -0.00097 2.03371 R12 2.72725 -0.00766 0.00000 -0.02164 -0.02164 2.70561 R13 3.81972 0.00267 0.00000 0.02574 0.02579 3.84551 R14 2.04193 -0.00025 0.00000 -0.00021 -0.00021 2.04172 R15 2.04830 0.00022 0.00000 0.00001 0.00001 2.04832 R16 2.57132 0.02199 0.00000 0.00833 0.00820 2.57953 R17 2.81546 -0.00009 0.00000 0.00271 0.00275 2.81821 R18 2.00042 -0.00029 0.00000 -0.00069 -0.00071 1.99970 R19 2.81000 -0.00088 0.00000 0.00191 0.00194 2.81194 R20 1.99112 -0.00163 0.00000 -0.00083 -0.00074 1.99038 R21 2.03782 -0.00049 0.00000 -0.00149 -0.00149 2.03634 R22 2.70811 -0.02260 0.00000 -0.01385 -0.01362 2.69449 R23 2.03738 -0.00070 0.00000 -0.00154 -0.00154 2.03584 R24 2.64768 0.00269 0.00000 0.00092 0.00083 2.64852 R25 2.24624 0.00046 0.00000 -0.00008 -0.00008 2.24616 R26 2.64824 0.00241 0.00000 0.00057 0.00050 2.64874 R27 2.24599 0.00036 0.00000 -0.00012 -0.00012 2.24587 A1 1.95056 0.00121 0.00000 0.00381 0.00360 1.95416 A2 1.93375 0.00033 0.00000 0.00233 0.00236 1.93611 A3 1.84066 -0.00193 0.00000 -0.00462 -0.00454 1.83612 A4 1.95331 0.00176 0.00000 0.00150 0.00159 1.95491 A5 1.89580 -0.00200 0.00000 -0.00340 -0.00339 1.89241 A6 1.88468 0.00031 0.00000 -0.00029 -0.00032 1.88436 A7 1.88179 -0.00553 0.00000 -0.02909 -0.02882 1.85297 A8 1.99008 0.00160 0.00000 0.00286 0.00266 1.99274 A9 1.95176 0.00061 0.00000 0.01653 0.01596 1.96772 A10 2.36025 -0.00361 0.00000 -0.02627 -0.02619 2.33406 A11 1.67934 0.00105 0.00000 0.00678 0.00673 1.68607 A12 1.88250 -0.00608 0.00000 -0.01868 -0.01860 1.86390 A13 2.04781 0.00618 0.00000 0.01179 0.01158 2.05939 A14 1.48582 -0.00164 0.00000 -0.00005 -0.00015 1.48567 A15 1.58763 -0.00322 0.00000 -0.01050 -0.01022 1.57741 A16 1.80182 -0.00269 0.00000 -0.01789 -0.01774 1.78408 A17 1.98799 0.00214 0.00000 0.00512 0.00480 1.99279 A18 1.93156 -0.00042 0.00000 0.01535 0.01493 1.94649 A19 2.22011 0.00020 0.00000 -0.00975 -0.00986 2.21025 A20 1.89857 -0.00266 0.00000 -0.00847 -0.00857 1.89000 A21 1.77531 -0.00536 0.00000 -0.01415 -0.01387 1.76144 A22 2.03960 0.00668 0.00000 0.01216 0.01194 2.05154 A23 1.76644 -0.00516 0.00000 -0.01453 -0.01450 1.75195 A24 1.47152 -0.00393 0.00000 -0.01217 -0.01177 1.45976 A25 1.95001 0.00158 0.00000 0.00490 0.00476 1.95476 A26 1.95017 0.00181 0.00000 0.00223 0.00224 1.95241 A27 1.88807 -0.00237 0.00000 -0.00356 -0.00350 1.88457 A28 1.92841 -0.00017 0.00000 0.00220 0.00224 1.93064 A29 1.86022 -0.00136 0.00000 -0.00622 -0.00620 1.85402 A30 1.88298 0.00025 0.00000 -0.00030 -0.00032 1.88266 A31 1.75799 0.00170 0.00000 0.01043 0.01033 1.76832 A32 2.62993 0.00033 0.00000 -0.01057 -0.01082 2.61911 A33 1.89349 -0.00228 0.00000 -0.00147 -0.00150 1.89199 A34 1.97970 0.00273 0.00000 0.01101 0.01096 1.99066 A35 1.91008 -0.00503 0.00000 -0.00918 -0.00899 1.90110 A36 1.95728 -0.00330 0.00000 -0.00497 -0.00507 1.95221 A37 2.41541 0.00350 0.00000 0.00213 0.00156 2.41697 A38 1.90363 -0.00104 0.00000 -0.00146 -0.00148 1.90215 A39 1.99042 0.00140 0.00000 0.00900 0.00889 1.99931 A40 1.94475 -0.00265 0.00000 -0.00226 -0.00223 1.94252 A41 2.03918 0.00581 0.00000 0.01891 0.01808 2.05726 A42 2.02820 0.00747 0.00000 0.01026 0.01000 2.03820 A43 1.96675 -0.00240 0.00000 0.01441 0.01335 1.98010 A44 2.02105 0.00728 0.00000 0.01147 0.01141 2.03246 A45 2.00345 0.00457 0.00000 0.02134 0.02047 2.02393 A46 1.97518 -0.00114 0.00000 0.01397 0.01278 1.98796 A47 1.83645 -0.00156 0.00000 0.00100 0.00105 1.83750 A48 2.30943 0.00190 0.00000 -0.00008 -0.00010 2.30933 A49 2.13699 -0.00038 0.00000 -0.00101 -0.00103 2.13596 A50 1.84026 -0.00104 0.00000 0.00087 0.00092 1.84118 A51 2.30720 0.00138 0.00000 -0.00050 -0.00052 2.30667 A52 2.13541 -0.00039 0.00000 -0.00049 -0.00052 2.13489 A53 1.94962 0.00582 0.00000 0.00062 0.00055 1.95017 D1 -1.23214 -0.00155 0.00000 -0.00228 -0.00231 -1.23445 D2 -3.07409 -0.00047 0.00000 0.00442 0.00436 -3.06973 D3 0.83448 -0.01211 0.00000 -0.03383 -0.03394 0.80054 D4 -1.18031 -0.00413 0.00000 -0.01340 -0.01343 -1.19374 D5 0.95921 0.00191 0.00000 0.00433 0.00433 0.96353 D6 -0.88275 0.00300 0.00000 0.01103 0.01100 -0.87174 D7 3.02582 -0.00865 0.00000 -0.02722 -0.02730 2.99853 D8 1.01104 -0.00066 0.00000 -0.00679 -0.00679 1.00425 D9 2.99421 0.00136 0.00000 0.00256 0.00257 2.99679 D10 1.15226 0.00244 0.00000 0.00926 0.00925 1.16151 D11 -1.22236 -0.00921 0.00000 -0.02900 -0.02905 -1.25141 D12 3.04605 -0.00122 0.00000 -0.00857 -0.00854 3.03750 D13 0.01029 0.00057 0.00000 0.00047 0.00045 0.01073 D14 2.18095 0.00290 0.00000 0.00875 0.00873 2.18968 D15 -2.03200 0.00278 0.00000 0.00744 0.00745 -2.02455 D16 -2.17023 -0.00215 0.00000 -0.00669 -0.00671 -2.17694 D17 0.00043 0.00019 0.00000 0.00158 0.00158 0.00200 D18 2.07066 0.00007 0.00000 0.00028 0.00029 2.07095 D19 2.03379 -0.00231 0.00000 -0.00505 -0.00509 2.02869 D20 -2.07874 0.00003 0.00000 0.00323 0.00319 -2.07555 D21 -0.00850 -0.00009 0.00000 0.00192 0.00191 -0.00660 D22 1.12530 0.00192 0.00000 0.00886 0.00898 1.13427 D23 -1.93246 0.00776 0.00000 0.04595 0.04600 -1.88647 D24 -3.10325 0.00248 0.00000 0.00633 0.00631 -3.09695 D25 0.12217 0.00833 0.00000 0.04343 0.04333 0.16550 D26 -0.98521 0.00778 0.00000 0.01625 0.01591 -0.96930 D27 2.24022 0.01362 0.00000 0.05335 0.05293 2.29315 D28 -0.86024 0.00992 0.00000 0.03346 0.03360 -0.82664 D29 1.49242 0.02155 0.00000 0.09289 0.09316 1.58558 D30 1.20595 -0.00032 0.00000 -0.00430 -0.00411 1.20184 D31 -2.72458 0.01131 0.00000 0.05514 0.05545 -2.66913 D32 3.07583 0.00015 0.00000 -0.00206 -0.00218 3.07366 D33 -0.85470 0.01178 0.00000 0.05738 0.05739 -0.79731 D34 1.59199 0.00383 0.00000 0.00376 0.00378 1.59577 D35 -2.33854 0.01546 0.00000 0.06320 0.06334 -2.27520 D36 1.02718 0.00348 0.00000 0.01307 0.01311 1.04029 D37 -1.15561 0.00008 0.00000 0.00491 0.00495 -1.15066 D38 3.08623 0.00065 0.00000 0.00767 0.00770 3.09392 D39 3.08275 -0.00034 0.00000 -0.00573 -0.00580 3.07695 D40 0.89996 -0.00374 0.00000 -0.01389 -0.01396 0.88600 D41 -1.14139 -0.00316 0.00000 -0.01113 -0.01121 -1.15260 D42 -0.86063 0.01097 0.00000 0.03187 0.03187 -0.82876 D43 -3.04342 0.00757 0.00000 0.02371 0.02371 -3.01971 D44 1.19841 0.00815 0.00000 0.02647 0.02646 1.22487 D45 0.86418 0.00541 0.00000 0.02324 0.02325 0.88743 D46 -1.31861 0.00201 0.00000 0.01508 0.01509 -1.30352 D47 2.92322 0.00259 0.00000 0.01784 0.01784 2.94106 D48 -1.00840 0.00063 0.00000 -0.00026 -0.00035 -1.00875 D49 1.98795 -0.00850 0.00000 -0.04592 -0.04606 1.94189 D50 -3.12564 0.00089 0.00000 0.00756 0.00748 -3.11816 D51 -0.12929 -0.00824 0.00000 -0.03810 -0.03823 -0.16752 D52 0.99488 -0.00264 0.00000 0.00529 0.00519 1.00007 D53 -2.29196 -0.01176 0.00000 -0.04037 -0.04052 -2.33248 D54 -1.47747 -0.02033 0.00000 -0.09009 -0.09034 -1.56780 D55 0.91282 -0.00757 0.00000 -0.02887 -0.02909 0.88373 D56 2.90054 -0.01463 0.00000 -0.06868 -0.06890 2.83164 D57 -0.99236 -0.00187 0.00000 -0.00746 -0.00765 -1.00001 D58 0.83637 -0.01106 0.00000 -0.05472 -0.05477 0.78160 D59 -3.05653 0.00170 0.00000 0.00650 0.00648 -3.05006 D60 2.57652 -0.01890 0.00000 -0.07723 -0.07730 2.49922 D61 -1.31638 -0.00614 0.00000 -0.01601 -0.01605 -1.33243 D62 -0.03162 -0.00197 0.00000 -0.00843 -0.00832 -0.03994 D63 -3.07135 0.00397 0.00000 0.02318 0.02326 -3.04809 D64 1.02544 0.00725 0.00000 0.02067 0.02079 1.04623 D65 3.06673 -0.00492 0.00000 -0.02833 -0.02852 3.03821 D66 0.02700 0.00102 0.00000 0.00329 0.00306 0.03006 D67 -2.15940 0.00430 0.00000 0.00078 0.00059 -2.15881 D68 -1.09017 -0.01116 0.00000 -0.03380 -0.03382 -1.12399 D69 2.15328 -0.00522 0.00000 -0.00218 -0.00224 2.15105 D70 -0.03311 -0.00193 0.00000 -0.00469 -0.00471 -0.03782 D71 3.05678 -0.00587 0.00000 -0.03660 -0.03626 3.02053 D72 -0.11217 -0.00803 0.00000 -0.04133 -0.04117 -0.15333 D73 0.00205 0.00009 0.00000 0.00162 0.00180 0.00385 D74 3.11628 -0.00207 0.00000 -0.00310 -0.00311 3.11317 D75 -2.16628 0.00143 0.00000 -0.00516 -0.00504 -2.17131 D76 0.94796 -0.00073 0.00000 -0.00989 -0.00994 0.93801 D77 -3.04517 0.00744 0.00000 0.03796 0.03827 -3.00690 D78 0.12366 0.00922 0.00000 0.04167 0.04181 0.16547 D79 -0.04590 -0.00164 0.00000 -0.00699 -0.00680 -0.05270 D80 3.12293 0.00014 0.00000 -0.00328 -0.00325 3.11968 D81 2.16681 -0.00253 0.00000 0.00194 0.00200 2.16882 D82 -0.94754 -0.00075 0.00000 0.00565 0.00555 -0.94200 D83 -0.03653 -0.00184 0.00000 -0.00328 -0.00321 -0.03974 D84 -2.40169 -0.01574 0.00000 -0.06505 -0.06499 -2.46668 D85 2.38404 0.01363 0.00000 0.05745 0.05745 2.44149 D86 0.01888 -0.00027 0.00000 -0.00433 -0.00433 0.01455 D87 0.04807 0.00197 0.00000 0.00826 0.00819 0.05626 D88 -3.11739 0.00046 0.00000 0.00502 0.00510 -3.11229 D89 -0.03261 -0.00131 0.00000 -0.00632 -0.00637 -0.03899 D90 3.13298 0.00055 0.00000 -0.00218 -0.00207 3.13091 Item Value Threshold Converged? Maximum Force 0.022597 0.000450 NO RMS Force 0.006332 0.000300 NO Maximum Displacement 0.116234 0.001800 NO RMS Displacement 0.023732 0.001200 NO Predicted change in Energy=-2.103473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011076 -0.104547 -0.006506 2 6 0 -0.068538 0.134303 1.507713 3 6 0 2.481543 0.105807 0.586602 4 6 0 1.455191 -0.112762 -0.540949 5 1 0 -0.545160 -1.004098 -0.275844 6 1 0 -0.531584 0.737862 -0.447057 7 1 0 1.678686 -1.016728 -1.088879 8 1 0 1.568431 0.724397 -1.220086 9 6 0 0.736027 -1.763690 2.480648 10 6 0 2.032435 -1.754881 2.053393 11 1 0 3.507325 0.043971 0.267008 12 1 0 -1.057965 0.077512 1.925315 13 6 0 2.114473 1.206885 1.424930 14 1 0 2.474375 2.186432 1.156334 15 6 0 0.782137 1.211422 1.932819 16 1 0 0.328540 2.188228 1.959613 17 6 0 2.695627 -3.012246 2.493159 18 6 0 0.505184 -3.014907 3.258616 19 8 0 1.731047 -3.694435 3.247150 20 8 0 3.794728 -3.435497 2.333029 21 8 0 -0.447502 -3.432589 3.833405 22 1 0 0.474162 -0.932813 3.081356 23 1 0 2.584635 -0.907791 2.348145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534017 0.000000 3 C 2.570832 2.711489 0.000000 4 C 1.560652 2.565113 1.540306 0.000000 5 H 1.080269 2.168917 3.337160 2.205938 0.000000 6 H 1.083820 2.097575 3.247596 2.163250 1.750406 7 H 2.204292 3.334660 2.170691 1.080432 2.367842 8 H 2.157492 3.235548 2.116731 1.083922 2.889041 9 C 3.081697 2.279540 3.182649 3.517500 3.133157 10 C 3.338072 2.877650 2.411500 3.124160 3.554295 11 H 3.532141 3.786067 1.076193 2.211021 4.220873 12 H 2.204779 1.075445 3.784319 3.526274 2.505583 13 C 2.878683 2.433685 1.431749 2.457803 3.854182 14 H 3.574667 3.286504 2.157231 3.034105 4.620412 15 C 2.474256 1.436854 2.433653 2.885479 3.398300 16 H 3.039371 2.140209 3.295005 3.580042 3.993941 17 C 4.693536 4.302613 3.661017 4.376242 4.711978 18 C 4.404287 3.648608 4.559004 4.874593 4.199879 19 O 5.148647 4.574208 4.699319 5.220553 4.983023 20 O 5.572504 5.324420 4.161166 4.977324 5.617166 21 O 5.100122 4.274947 5.625058 5.811752 4.774205 22 H 3.233631 1.977273 3.366320 3.841353 3.509258 23 H 3.595455 2.971803 2.034955 3.202277 4.085365 6 7 8 9 10 6 H 0.000000 7 H 2.894100 0.000000 8 H 2.237816 1.749539 0.000000 9 C 4.054141 3.766707 4.536398 0.000000 10 C 4.363509 3.247134 4.132528 1.365027 0.000000 11 H 4.159827 2.511460 2.536481 3.980946 2.932975 12 H 2.518191 4.215683 4.148490 2.629986 3.595086 13 C 3.275047 3.384316 2.743550 3.440780 3.028821 14 H 3.702028 3.991783 2.933539 4.514324 4.066199 15 C 2.759336 3.859937 3.285767 3.025481 3.221295 16 H 2.938612 4.624710 3.713572 4.006892 4.296530 17 C 5.755264 4.224602 5.387138 2.323592 1.488013 18 C 5.374959 4.926514 5.930571 1.491331 2.317914 19 O 6.197735 5.096470 6.285597 2.303338 2.297338 20 O 6.622899 4.694415 5.906416 3.488895 2.451192 21 O 5.976795 5.880981 6.847064 2.452736 3.483279 22 H 4.031424 4.341518 4.737739 1.058197 2.039785 23 H 4.498016 3.556086 4.053268 2.041438 1.053264 11 12 13 14 15 11 H 0.000000 12 H 4.857261 0.000000 13 C 2.152484 3.404443 0.000000 14 H 2.539296 4.185248 1.077583 0.000000 15 C 3.400664 2.161432 1.425865 2.101723 0.000000 16 H 4.191351 2.525609 2.106769 2.291259 1.077320 17 C 3.867178 4.894742 4.390890 5.372364 4.670631 18 C 5.226787 3.712706 4.876038 5.945690 4.438052 19 O 5.100205 4.873748 5.243132 6.285590 5.166753 20 O 4.056814 6.004673 5.019922 5.893558 5.552453 21 O 6.359742 4.041569 5.821441 6.875861 5.166341 22 H 4.251440 2.169009 3.164281 4.175673 2.451883 23 H 2.467456 3.797123 2.354832 3.317647 2.812927 16 17 18 19 20 16 H 0.000000 17 C 5.738702 0.000000 18 C 5.365746 2.320338 0.000000 19 O 6.183082 1.401534 1.401653 0.000000 20 O 6.616660 1.188616 3.443067 2.271882 0.000000 21 O 5.975527 3.442703 1.188466 2.271197 4.499740 22 H 3.319700 3.099181 2.089857 3.038718 4.224877 23 H 3.850488 2.112363 3.097259 3.049952 2.802473 21 22 23 21 O 0.000000 22 H 2.768379 0.000000 23 H 4.215976 2.234350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148728 -0.854540 1.216508 2 6 0 1.552988 -1.367626 -0.100704 3 6 0 1.773280 1.334802 -0.077709 4 6 0 2.284828 0.700114 1.229208 5 1 0 1.584574 -1.218441 2.062846 6 1 0 3.141801 -1.285803 1.266337 7 1 0 1.792154 1.140189 2.084158 8 1 0 3.339318 0.943137 1.291478 9 6 0 -0.638840 -0.741425 -0.092510 10 6 0 -0.528958 0.618762 -0.125918 11 1 0 1.792458 2.410815 -0.082162 12 1 0 1.378436 -2.428609 -0.121404 13 6 0 2.291870 0.658590 -1.228235 14 1 0 3.225174 1.006841 -1.639148 15 6 0 2.153936 -0.760317 -1.255948 16 1 0 3.006176 -1.273731 -1.669118 17 6 0 -1.884905 1.217345 0.005566 18 6 0 -2.083349 -1.094442 0.020800 19 8 0 -2.767074 0.128931 0.043373 20 8 0 -2.261780 2.343907 0.045969 21 8 0 -2.648808 -2.139144 0.056901 22 1 0 -0.232052 -1.227990 -0.939598 23 1 0 -0.024209 0.996469 -0.969678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943274 0.5838866 0.4721596 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.2959101743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.376214107 A.U. after 16 cycles Convg = 0.7187D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008174324 -0.017100334 0.004371854 2 6 -0.020959291 0.012005572 -0.004808695 3 6 0.004986925 0.011874399 -0.009178085 4 6 -0.003326906 -0.015268605 0.007913449 5 1 0.001274100 -0.000422250 -0.000156848 6 1 -0.001845747 -0.000528960 0.001017283 7 1 -0.001626421 -0.000581415 0.000704088 8 1 0.002688204 -0.000749170 -0.000806506 9 6 -0.011245349 0.040059716 0.028426285 10 6 0.039861915 0.035106999 0.021284746 11 1 -0.000212878 -0.002983182 0.001498109 12 1 0.000016482 0.002273984 -0.001067642 13 6 -0.068871172 -0.006507201 -0.027990139 14 1 0.028753859 -0.003527249 0.027205002 15 6 0.035202335 -0.009571294 -0.062503933 16 1 -0.003818928 -0.003392847 0.037693072 17 6 -0.008988107 -0.012681678 -0.022878466 18 6 -0.010269658 -0.018263101 -0.031204810 19 8 -0.000850661 0.000105952 -0.001683238 20 8 0.001571629 0.001435371 0.004374846 21 8 0.002000606 0.002478706 0.005713471 22 1 -0.002547483 -0.008003679 0.014872137 23 1 0.010032225 -0.005759734 0.007204020 ------------------------------------------------------------------- Cartesian Forces: Max 0.068871172 RMS 0.018630522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020320402 RMS 0.005626585 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 --- -0.10264 -0.02756 -0.00142 -0.00119 0.00170 Eigenvalues --- 0.00330 0.00915 0.01090 0.01224 0.01479 Eigenvalues --- 0.01647 0.01855 0.02303 0.02345 0.02619 Eigenvalues --- 0.02937 0.03329 0.03373 0.03935 0.04202 Eigenvalues --- 0.04287 0.04579 0.04706 0.05001 0.05164 Eigenvalues --- 0.05602 0.06874 0.07304 0.07405 0.08321 Eigenvalues --- 0.08921 0.09554 0.09954 0.11761 0.12658 Eigenvalues --- 0.15571 0.15944 0.17958 0.18998 0.19182 Eigenvalues --- 0.19637 0.21653 0.23441 0.25286 0.26678 Eigenvalues --- 0.27195 0.28703 0.33417 0.33959 0.35589 Eigenvalues --- 0.36013 0.36320 0.36589 0.36994 0.37757 Eigenvalues --- 0.37852 0.37912 0.38088 0.38281 0.38373 Eigenvalues --- 0.64788 1.03192 1.043091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00366 -0.00131 0.00193 -0.00325 0.47531 R6 R7 R8 R9 R10 1 0.00039 -0.10847 0.09807 0.00072 0.50359 R11 R12 R13 R14 R15 1 0.00417 -0.12423 0.07011 0.00083 -0.00292 R16 R17 R18 R19 R20 1 -0.08822 0.00880 -0.02528 0.01712 -0.02982 R21 R22 R23 R24 R25 1 0.00027 0.19981 0.00019 -0.01271 -0.00256 R26 R27 A1 A2 A3 1 -0.00479 -0.00216 0.02077 0.01099 -0.03182 A4 A5 A6 A7 A8 1 0.01144 -0.01683 0.00112 -0.02880 0.01390 A9 A10 A11 A12 A13 1 0.05447 -0.09489 -0.03959 -0.02883 0.00107 A14 A15 A16 A17 A18 1 -0.03474 0.03023 -0.04003 0.00500 0.05439 A19 A20 A21 A22 A23 1 -0.10563 0.01613 -0.03510 -0.01327 0.02633 A24 A25 A26 A27 A28 1 0.02327 0.00845 0.00950 -0.01932 0.01345 A29 A30 A31 A32 A33 1 -0.01409 -0.00062 -0.04033 0.03468 0.00749 A34 A35 A36 A37 A38 1 0.04081 0.11238 0.01342 -0.01240 0.00123 A39 A40 A41 A42 A43 1 0.07468 0.09938 0.05467 0.00248 -0.01741 A44 A45 A46 A47 A48 1 -0.00946 0.03677 -0.01120 0.00997 -0.01592 A49 A50 A51 A52 A53 1 0.00608 0.00803 -0.01017 0.00239 -0.02803 D1 D2 D3 D4 D5 1 -0.04306 0.01324 -0.06650 -0.09916 -0.00353 D6 D7 D8 D9 D10 1 0.05277 -0.02697 -0.05963 -0.01469 0.04161 D11 D12 D13 D14 D15 1 -0.03812 -0.07079 0.00333 0.03499 0.02758 D16 D17 D18 D19 D20 1 -0.03647 -0.00482 -0.01223 -0.03389 -0.00224 D21 D22 D23 D24 D25 1 -0.00965 0.00279 -0.02383 -0.00568 -0.03230 D26 D27 D28 D29 D30 1 -0.03078 -0.05741 0.08548 0.10171 0.06237 D31 D32 D33 D34 D35 1 0.07860 -0.00458 0.01164 0.01871 0.03493 D36 D37 D38 D39 D40 1 0.01396 -0.01515 -0.01335 0.01106 -0.01806 D41 D42 D43 D44 D45 1 -0.01626 0.05389 0.02477 0.02657 0.07561 D46 D47 D48 D49 D50 1 0.04649 0.04829 -0.00909 0.00989 -0.00148 D51 D52 D53 D54 D55 1 0.01750 0.02497 0.04395 -0.11227 -0.06211 D56 D57 D58 D59 D60 1 -0.06848 -0.01832 -0.05768 -0.00751 -0.01561 D61 D62 D63 D64 D65 1 0.03456 0.00306 -0.00819 -0.19704 0.02066 D66 D67 D68 D69 D70 1 0.00941 -0.17944 0.19715 0.18591 -0.00295 D71 D72 D73 D74 D75 1 0.02954 0.03868 0.00333 0.01248 -0.12402 D76 D77 D78 D79 D80 1 -0.11488 -0.03897 -0.04440 -0.01941 -0.02484 D81 D82 D83 D84 D85 1 0.15088 0.14544 -0.01123 -0.04682 0.06429 D86 D87 D88 D89 D90 1 0.02870 0.02072 0.02499 -0.01565 -0.02337 RFO step: Lambda0=7.897679511D-04 Lambda=-6.10551693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.02357538 RMS(Int)= 0.00053923 Iteration 2 RMS(Cart)= 0.00050749 RMS(Int)= 0.00020230 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89887 -0.00193 0.00000 -0.00180 -0.00185 2.89702 R2 2.94921 0.00073 0.00000 -0.00148 -0.00152 2.94769 R3 2.04141 -0.00024 0.00000 -0.00041 -0.00041 2.04100 R4 2.04812 0.00006 0.00000 0.00029 0.00029 2.04841 R5 4.30771 -0.01026 0.00000 -0.01235 -0.01235 4.29536 R6 2.03230 -0.00055 0.00000 -0.00063 -0.00063 2.03167 R7 2.71526 -0.00598 0.00000 -0.01857 -0.01838 2.69688 R8 3.73651 0.00482 0.00000 0.02905 0.02912 3.76563 R9 2.91076 -0.00144 0.00000 -0.00231 -0.00229 2.90847 R10 4.55708 -0.01420 0.00000 -0.02638 -0.02661 4.53047 R11 2.03371 -0.00048 0.00000 -0.00084 -0.00084 2.03287 R12 2.70561 -0.00576 0.00000 -0.01670 -0.01673 2.68889 R13 3.84551 0.00333 0.00000 0.02906 0.02912 3.87463 R14 2.04172 -0.00021 0.00000 -0.00018 -0.00018 2.04154 R15 2.04832 0.00021 0.00000 0.00011 0.00011 2.04843 R16 2.57953 0.01543 0.00000 0.00554 0.00551 2.58503 R17 2.81821 0.00001 0.00000 0.00213 0.00219 2.82040 R18 1.99970 -0.00006 0.00000 -0.00023 -0.00026 1.99944 R19 2.81194 -0.00058 0.00000 0.00190 0.00193 2.81387 R20 1.99038 -0.00115 0.00000 -0.00055 -0.00044 1.98995 R21 2.03634 -0.00038 0.00000 -0.00133 -0.00133 2.03500 R22 2.69449 -0.01716 0.00000 -0.01087 -0.01069 2.68380 R23 2.03584 -0.00053 0.00000 -0.00138 -0.00138 2.03445 R24 2.64852 0.00190 0.00000 0.00085 0.00073 2.64925 R25 2.24616 0.00035 0.00000 -0.00010 -0.00010 2.24605 R26 2.64874 0.00172 0.00000 0.00081 0.00072 2.64946 R27 2.24587 0.00029 0.00000 -0.00012 -0.00012 2.24575 A1 1.95416 0.00091 0.00000 0.00335 0.00317 1.95732 A2 1.93611 0.00034 0.00000 0.00185 0.00188 1.93799 A3 1.83612 -0.00146 0.00000 -0.00331 -0.00324 1.83288 A4 1.95491 0.00128 0.00000 0.00088 0.00097 1.95587 A5 1.89241 -0.00150 0.00000 -0.00276 -0.00275 1.88966 A6 1.88436 0.00017 0.00000 -0.00056 -0.00059 1.88377 A7 1.85297 -0.00536 0.00000 -0.02744 -0.02717 1.82579 A8 1.99274 0.00119 0.00000 0.00236 0.00220 1.99494 A9 1.96772 0.00092 0.00000 0.01467 0.01420 1.98192 A10 2.33406 -0.00382 0.00000 -0.02499 -0.02490 2.30915 A11 1.68607 0.00118 0.00000 0.00688 0.00683 1.69290 A12 1.86390 -0.00522 0.00000 -0.01728 -0.01724 1.84666 A13 2.05939 0.00491 0.00000 0.01034 0.01013 2.06953 A14 1.48567 -0.00109 0.00000 0.00070 0.00059 1.48626 A15 1.57741 -0.00277 0.00000 -0.00982 -0.00960 1.56781 A16 1.78408 -0.00269 0.00000 -0.01638 -0.01626 1.76783 A17 1.99279 0.00164 0.00000 0.00410 0.00381 1.99659 A18 1.94649 0.00019 0.00000 0.01379 0.01346 1.95995 A19 2.21025 -0.00025 0.00000 -0.00879 -0.00893 2.20131 A20 1.89000 -0.00245 0.00000 -0.00837 -0.00847 1.88152 A21 1.76144 -0.00436 0.00000 -0.01226 -0.01202 1.74943 A22 2.05154 0.00532 0.00000 0.01066 0.01048 2.06202 A23 1.75195 -0.00444 0.00000 -0.01446 -0.01441 1.73754 A24 1.45976 -0.00326 0.00000 -0.00996 -0.00960 1.45015 A25 1.95476 0.00125 0.00000 0.00445 0.00435 1.95911 A26 1.95241 0.00136 0.00000 0.00164 0.00164 1.95405 A27 1.88457 -0.00177 0.00000 -0.00294 -0.00289 1.88168 A28 1.93064 -0.00005 0.00000 0.00170 0.00173 1.93238 A29 1.85402 -0.00116 0.00000 -0.00498 -0.00497 1.84905 A30 1.88266 0.00013 0.00000 -0.00056 -0.00057 1.88209 A31 1.76832 0.00187 0.00000 0.01123 0.01115 1.77947 A32 2.61911 -0.00062 0.00000 -0.01313 -0.01345 2.60565 A33 1.89199 -0.00164 0.00000 -0.00079 -0.00088 1.89112 A34 1.99066 0.00236 0.00000 0.01022 0.01017 2.00083 A35 1.90110 -0.00419 0.00000 -0.00717 -0.00690 1.89420 A36 1.95221 -0.00259 0.00000 -0.00563 -0.00571 1.94650 A37 2.41697 0.00218 0.00000 0.00088 0.00018 2.41715 A38 1.90215 -0.00070 0.00000 -0.00131 -0.00132 1.90084 A39 1.99931 0.00126 0.00000 0.00889 0.00879 2.00809 A40 1.94252 -0.00221 0.00000 -0.00154 -0.00150 1.94102 A41 2.05726 0.00462 0.00000 0.01539 0.01459 2.07185 A42 2.03820 0.00572 0.00000 0.00863 0.00838 2.04658 A43 1.98010 -0.00133 0.00000 0.01456 0.01364 1.99375 A44 2.03246 0.00568 0.00000 0.00977 0.00972 2.04218 A45 2.02393 0.00388 0.00000 0.01820 0.01735 2.04128 A46 1.98796 -0.00041 0.00000 0.01405 0.01295 2.00091 A47 1.83750 -0.00111 0.00000 0.00096 0.00102 1.83852 A48 2.30933 0.00135 0.00000 -0.00037 -0.00040 2.30892 A49 2.13596 -0.00028 0.00000 -0.00065 -0.00068 2.13528 A50 1.84118 -0.00071 0.00000 0.00068 0.00077 1.84195 A51 2.30667 0.00094 0.00000 -0.00051 -0.00056 2.30611 A52 2.13489 -0.00028 0.00000 -0.00028 -0.00033 2.13456 A53 1.95017 0.00406 0.00000 0.00000 -0.00008 1.95010 D1 -1.23445 -0.00108 0.00000 -0.00131 -0.00133 -1.23578 D2 -3.06973 -0.00005 0.00000 0.00453 0.00446 -3.06527 D3 0.80054 -0.01019 0.00000 -0.03121 -0.03130 0.76924 D4 -1.19374 -0.00337 0.00000 -0.01096 -0.01102 -1.20475 D5 0.96353 0.00157 0.00000 0.00384 0.00386 0.96739 D6 -0.87174 0.00260 0.00000 0.00969 0.00965 -0.86210 D7 2.99853 -0.00755 0.00000 -0.02606 -0.02611 2.97242 D8 1.00425 -0.00072 0.00000 -0.00580 -0.00583 0.99842 D9 2.99679 0.00112 0.00000 0.00223 0.00227 2.99905 D10 1.16151 0.00215 0.00000 0.00807 0.00805 1.16957 D11 -1.25141 -0.00800 0.00000 -0.02767 -0.02770 -1.27911 D12 3.03750 -0.00117 0.00000 -0.00741 -0.00742 3.03009 D13 0.01073 0.00043 0.00000 0.00058 0.00056 0.01129 D14 2.18968 0.00238 0.00000 0.00753 0.00752 2.19720 D15 -2.02455 0.00222 0.00000 0.00594 0.00594 -2.01861 D16 -2.17694 -0.00173 0.00000 -0.00519 -0.00520 -2.18214 D17 0.00200 0.00023 0.00000 0.00176 0.00176 0.00376 D18 2.07095 0.00007 0.00000 0.00017 0.00018 2.07113 D19 2.02869 -0.00174 0.00000 -0.00324 -0.00328 2.02542 D20 -2.07555 0.00021 0.00000 0.00371 0.00368 -2.07187 D21 -0.00660 0.00005 0.00000 0.00212 0.00210 -0.00449 D22 1.13427 0.00187 0.00000 0.00823 0.00831 1.14258 D23 -1.88647 0.00822 0.00000 0.05008 0.05005 -1.83641 D24 -3.09695 0.00210 0.00000 0.00570 0.00567 -3.09128 D25 0.16550 0.00844 0.00000 0.04755 0.04741 0.21291 D26 -0.96930 0.00628 0.00000 0.01434 0.01400 -0.95530 D27 2.29315 0.01263 0.00000 0.05619 0.05574 2.34889 D28 -0.82664 0.00868 0.00000 0.03115 0.03124 -0.79540 D29 1.58558 0.02032 0.00000 0.09116 0.09137 1.67695 D30 1.20184 -0.00054 0.00000 -0.00481 -0.00465 1.19719 D31 -2.66913 0.01110 0.00000 0.05521 0.05548 -2.61364 D32 3.07366 -0.00012 0.00000 -0.00261 -0.00273 3.07093 D33 -0.79731 0.01152 0.00000 0.05740 0.05740 -0.73991 D34 1.59577 0.00280 0.00000 0.00227 0.00229 1.59806 D35 -2.27520 0.01444 0.00000 0.06229 0.06242 -2.21278 D36 1.04029 0.00312 0.00000 0.01236 0.01239 1.05268 D37 -1.15066 0.00042 0.00000 0.00556 0.00560 -1.14506 D38 3.09392 0.00095 0.00000 0.00818 0.00821 3.10213 D39 3.07695 -0.00068 0.00000 -0.00572 -0.00579 3.07116 D40 0.88600 -0.00338 0.00000 -0.01252 -0.01258 0.87343 D41 -1.15260 -0.00284 0.00000 -0.00990 -0.00996 -1.16257 D42 -0.82876 0.00926 0.00000 0.02927 0.02925 -0.79951 D43 -3.01971 0.00656 0.00000 0.02247 0.02246 -2.99724 D44 1.22487 0.00710 0.00000 0.02509 0.02507 1.24995 D45 0.88743 0.00490 0.00000 0.02257 0.02257 0.91000 D46 -1.30352 0.00220 0.00000 0.01577 0.01578 -1.28773 D47 2.94106 0.00273 0.00000 0.01839 0.01840 2.95946 D48 -1.00875 0.00040 0.00000 -0.00022 -0.00032 -1.00907 D49 1.94189 -0.00875 0.00000 -0.04897 -0.04911 1.89277 D50 -3.11816 0.00101 0.00000 0.00728 0.00719 -3.11097 D51 -0.16752 -0.00814 0.00000 -0.04147 -0.04160 -0.20912 D52 1.00007 -0.00168 0.00000 0.00535 0.00525 1.00532 D53 -2.33248 -0.01082 0.00000 -0.04340 -0.04354 -2.37602 D54 -1.56780 -0.01927 0.00000 -0.08856 -0.08875 -1.65655 D55 0.88373 -0.00682 0.00000 -0.02746 -0.02764 0.85608 D56 2.83164 -0.01423 0.00000 -0.06885 -0.06902 2.76262 D57 -1.00001 -0.00178 0.00000 -0.00775 -0.00792 -1.00793 D58 0.78160 -0.01082 0.00000 -0.05533 -0.05536 0.72623 D59 -3.05006 0.00162 0.00000 0.00577 0.00574 -3.04432 D60 2.49922 -0.01769 0.00000 -0.07711 -0.07711 2.42210 D61 -1.33243 -0.00524 0.00000 -0.01601 -0.01601 -1.34844 D62 -0.03994 -0.00184 0.00000 -0.00787 -0.00771 -0.04765 D63 -3.04809 0.00415 0.00000 0.02579 0.02597 -3.02212 D64 1.04623 0.00671 0.00000 0.02225 0.02243 1.06867 D65 3.03821 -0.00519 0.00000 -0.03119 -0.03147 3.00674 D66 0.03006 0.00080 0.00000 0.00247 0.00221 0.03227 D67 -2.15881 0.00336 0.00000 -0.00107 -0.00132 -2.16013 D68 -1.12399 -0.01018 0.00000 -0.03417 -0.03419 -1.15818 D69 2.15105 -0.00419 0.00000 -0.00050 -0.00051 2.15053 D70 -0.03782 -0.00163 0.00000 -0.00405 -0.00405 -0.04187 D71 3.02053 -0.00625 0.00000 -0.04084 -0.04042 2.98011 D72 -0.15333 -0.00809 0.00000 -0.04480 -0.04460 -0.19793 D73 0.00385 0.00020 0.00000 0.00211 0.00231 0.00616 D74 3.11317 -0.00164 0.00000 -0.00185 -0.00187 3.11130 D75 -2.17131 0.00103 0.00000 -0.00541 -0.00526 -2.17658 D76 0.93801 -0.00081 0.00000 -0.00937 -0.00944 0.92857 D77 -3.00690 0.00771 0.00000 0.04200 0.04234 -2.96456 D78 0.16547 0.00908 0.00000 0.04458 0.04472 0.21020 D79 -0.05270 -0.00141 0.00000 -0.00616 -0.00594 -0.05864 D80 3.11968 -0.00004 0.00000 -0.00358 -0.00356 3.11612 D81 2.16882 -0.00192 0.00000 0.00326 0.00338 2.17219 D82 -0.94200 -0.00055 0.00000 0.00585 0.00576 -0.93623 D83 -0.03974 -0.00143 0.00000 -0.00253 -0.00246 -0.04220 D84 -2.46668 -0.01453 0.00000 -0.06308 -0.06306 -2.52975 D85 2.44149 0.01263 0.00000 0.05638 0.05645 2.49794 D86 0.01455 -0.00047 0.00000 -0.00417 -0.00416 0.01039 D87 0.05626 0.00177 0.00000 0.00773 0.00765 0.06390 D88 -3.11229 0.00061 0.00000 0.00548 0.00556 -3.10673 D89 -0.03899 -0.00125 0.00000 -0.00627 -0.00633 -0.04531 D90 3.13091 0.00033 0.00000 -0.00279 -0.00265 3.12826 Item Value Threshold Converged? Maximum Force 0.020320 0.000450 NO RMS Force 0.005627 0.000300 NO Maximum Displacement 0.109183 0.001800 NO RMS Displacement 0.023618 0.001200 NO Predicted change in Energy=-1.942596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013450 -0.129106 -0.000545 2 6 0 -0.078698 0.151747 1.505133 3 6 0 2.480454 0.116413 0.582648 4 6 0 1.452464 -0.140818 -0.533545 5 1 0 -0.542691 -1.037265 -0.248864 6 1 0 -0.536831 0.699462 -0.463732 7 1 0 1.682838 -1.054402 -1.062142 8 1 0 1.558232 0.682092 -1.231148 9 6 0 0.741965 -1.732556 2.475940 10 6 0 2.043817 -1.723767 2.055982 11 1 0 3.506348 0.048163 0.266231 12 1 0 -1.067448 0.094598 1.923437 13 6 0 2.107294 1.204697 1.419922 14 1 0 2.502865 2.182748 1.204040 15 6 0 0.780114 1.211224 1.925429 16 1 0 0.339574 2.189235 2.017390 17 6 0 2.694182 -2.996512 2.473560 18 6 0 0.499398 -2.998540 3.228251 19 8 0 1.722202 -3.684276 3.213570 20 8 0 3.790012 -3.426289 2.308862 21 8 0 -0.458744 -3.420740 3.790394 22 1 0 0.472335 -0.917205 3.093998 23 1 0 2.606491 -0.889066 2.365099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533037 0.000000 3 C 2.572927 2.720568 0.000000 4 C 1.559850 2.566371 1.539096 0.000000 5 H 1.080051 2.169227 3.340927 2.205744 0.000000 6 H 1.083971 2.094351 3.246362 2.160611 1.749978 7 H 2.204666 3.338968 2.170792 1.080335 2.369534 8 H 2.154671 3.232343 2.111952 1.083982 2.887031 9 C 3.045436 2.273004 3.166320 3.477850 3.091654 10 C 3.317318 2.885491 2.397421 3.092099 3.531802 11 H 3.534342 3.794491 1.075749 2.212192 4.223528 12 H 2.205145 1.075114 3.792862 3.527342 2.505070 13 C 2.879985 2.427865 1.422897 2.460741 3.851449 14 H 3.623195 3.298499 2.157863 3.085693 4.664207 15 C 2.477016 1.427130 2.427515 2.885589 3.396037 16 H 3.093767 2.142130 3.307332 3.629730 4.040372 17 C 4.655586 4.305607 3.648497 4.328918 4.661286 18 C 4.349918 3.636981 4.541666 4.819338 4.125878 19 O 5.097280 4.569143 4.684222 5.164274 4.911706 20 O 5.538150 5.330595 4.152770 4.933328 5.569714 21 O 5.040273 4.257876 5.607136 5.753873 4.690800 22 H 3.230059 1.992683 3.377541 3.836990 3.495628 23 H 3.610803 3.005507 2.050366 3.208393 4.095376 6 7 8 9 10 6 H 0.000000 7 H 2.891550 0.000000 8 H 2.231258 1.749143 0.000000 9 C 4.023891 3.723326 4.498812 0.000000 10 C 4.345198 3.209526 4.102338 1.367940 0.000000 11 H 4.159847 2.511059 2.537551 3.961766 2.912378 12 H 2.519125 4.218763 4.146173 2.630157 3.606105 13 C 3.285546 3.382948 2.757309 3.406869 2.997417 14 H 3.771121 4.035737 3.012381 4.477511 4.024599 15 C 2.775669 3.856625 3.293846 2.995055 3.198150 16 H 3.023818 4.670017 3.782804 3.968959 4.268200 17 C 5.720782 4.158822 5.342974 2.325670 1.489035 18 C 5.327262 4.856714 5.878300 1.492490 2.320450 19 O 6.151661 5.019910 6.232782 2.305250 2.299357 20 O 6.590195 4.629222 5.864410 3.491023 2.451882 21 O 5.922816 5.808014 6.790972 2.453458 3.485787 22 H 4.036021 4.331009 4.737489 1.058060 2.048798 23 H 4.517319 3.553371 4.062065 2.049443 1.053034 11 12 13 14 15 11 H 0.000000 12 H 4.864987 0.000000 13 C 2.150796 3.400711 0.000000 14 H 2.538290 4.198219 1.076878 0.000000 15 C 3.396763 2.158783 1.420207 2.105263 0.000000 16 H 4.204665 2.525083 2.109768 2.311149 1.076587 17 C 3.847332 4.899741 4.370898 5.336011 4.655013 18 C 5.205546 3.704733 4.850009 5.912449 4.415683 19 O 5.079477 4.870984 5.221832 6.250570 5.149054 20 O 4.040375 6.011666 5.006774 5.859921 5.541934 21 O 6.338373 4.026618 5.796409 6.845395 5.144701 22 H 4.258337 2.182863 3.158812 4.159892 2.447548 23 H 2.468478 3.828902 2.350830 3.285550 2.817832 16 17 18 19 20 16 H 0.000000 17 C 5.713514 0.000000 18 C 5.329610 2.320914 0.000000 19 O 6.151475 1.401920 1.402034 0.000000 20 O 6.597318 1.188561 3.443311 2.271760 0.000000 21 O 5.937397 3.443104 1.188400 2.271278 4.499655 22 H 3.290393 3.105650 2.085836 3.038609 4.233074 23 H 3.838718 2.112056 3.103990 3.052060 2.800248 21 22 23 21 O 0.000000 22 H 2.760355 0.000000 23 H 4.223328 2.255372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109901 -0.854329 1.228756 2 6 0 1.563697 -1.373211 -0.106394 3 6 0 1.770225 1.339291 -0.072245 4 6 0 2.237823 0.700154 1.247480 5 1 0 1.523324 -1.223138 2.057259 6 1 0 3.104356 -1.278118 1.309104 7 1 0 1.720221 1.137993 2.088615 8 1 0 3.289617 0.945211 1.340727 9 6 0 -0.618778 -0.738230 -0.118652 10 6 0 -0.516958 0.625434 -0.154902 11 1 0 1.779262 2.415002 -0.072676 12 1 0 1.391547 -2.434152 -0.131681 13 6 0 2.287430 0.663282 -1.212485 14 1 0 3.189627 1.034218 -1.668678 15 6 0 2.156124 -0.750453 -1.245649 16 1 0 2.977663 -1.266782 -1.712038 17 6 0 -1.875436 1.215077 0.000288 18 6 0 -2.060775 -1.098362 0.017274 19 8 0 -2.751363 0.121452 0.046292 20 8 0 -2.258540 2.339110 0.049871 21 8 0 -2.620108 -2.145981 0.061279 22 1 0 -0.227401 -1.232532 -0.968347 23 1 0 -0.027644 1.013715 -1.002658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2896183 0.5913245 0.4772013 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.8773490179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.395629918 A.U. after 15 cycles Convg = 0.6679D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007101346 -0.014954039 0.004274122 2 6 -0.017764709 0.009018934 -0.006112698 3 6 0.002466781 0.009756095 -0.009121297 4 6 -0.002632075 -0.014166720 0.007254765 5 1 0.001301168 -0.000491315 -0.000073087 6 1 -0.001847602 -0.000706915 0.000602283 7 1 -0.001694493 -0.000667810 0.000766024 8 1 0.002693479 -0.000919359 -0.000979112 9 6 -0.007252544 0.037368570 0.030031716 10 6 0.035010138 0.032515923 0.023192962 11 1 -0.000120961 -0.002079947 0.001362692 12 1 -0.000072532 0.002838266 -0.000880785 13 6 -0.060215043 -0.002844100 -0.028554154 14 1 0.026731712 -0.005274665 0.026609506 15 6 0.027657039 -0.005170167 -0.058700227 16 1 -0.002652489 -0.005029227 0.036066491 17 6 -0.010028158 -0.012299909 -0.022029465 18 6 -0.008366529 -0.017536144 -0.031233468 19 8 -0.000945166 -0.000430450 -0.002171186 20 8 0.001538976 0.001492409 0.004226976 21 8 0.001852938 0.002385614 0.005453112 22 1 -0.002178107 -0.007350498 0.013255029 23 1 0.009416835 -0.005454547 0.006759801 ------------------------------------------------------------------- Cartesian Forces: Max 0.060215043 RMS 0.017196015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018992166 RMS 0.005088756 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 --- -0.10216 -0.02723 -0.00136 -0.00118 0.00170 Eigenvalues --- 0.00329 0.00912 0.01105 0.01236 0.01483 Eigenvalues --- 0.01641 0.01854 0.02294 0.02331 0.02616 Eigenvalues --- 0.02940 0.03319 0.03368 0.03929 0.04199 Eigenvalues --- 0.04281 0.04558 0.04681 0.04982 0.05103 Eigenvalues --- 0.05581 0.06834 0.07297 0.07398 0.08306 Eigenvalues --- 0.08875 0.09485 0.09890 0.11754 0.12555 Eigenvalues --- 0.15480 0.15917 0.17891 0.18964 0.19103 Eigenvalues --- 0.19523 0.21632 0.23430 0.25272 0.26655 Eigenvalues --- 0.27186 0.28664 0.33370 0.33911 0.35555 Eigenvalues --- 0.35958 0.36291 0.36588 0.36994 0.37756 Eigenvalues --- 0.37852 0.37912 0.38088 0.38280 0.38373 Eigenvalues --- 0.64738 1.03192 1.043081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00427 -0.00061 0.00193 -0.00324 0.47665 R6 R7 R8 R9 R10 1 0.00036 -0.10806 0.09614 0.00059 0.50710 R11 R12 R13 R14 R15 1 0.00419 -0.12295 0.06812 0.00083 -0.00289 R16 R17 R18 R19 R20 1 -0.08939 0.00851 -0.02586 0.01700 -0.03167 R21 R22 R23 R24 R25 1 0.00037 0.19940 0.00029 -0.01266 -0.00254 R26 R27 A1 A2 A3 1 -0.00474 -0.00213 0.02011 0.01089 -0.03151 A4 A5 A6 A7 A8 1 0.01163 -0.01677 0.00112 -0.02798 0.01226 A9 A10 A11 A12 A13 1 0.05219 -0.09302 -0.04123 -0.02513 0.00014 A14 A15 A16 A17 A18 1 -0.03502 0.03061 -0.03955 0.00440 0.05250 A19 A20 A21 A22 A23 1 -0.10403 0.01598 -0.03288 -0.01449 0.02540 A24 A25 A26 A27 A28 1 0.02345 0.00689 0.00996 -0.01917 0.01366 A29 A30 A31 A32 A33 1 -0.01337 -0.00076 -0.04148 0.03645 0.00782 A34 A35 A36 A37 A38 1 0.04213 0.11009 0.01245 -0.01053 0.00134 A39 A40 A41 A42 A43 1 0.07499 0.09818 0.05344 0.00206 -0.02127 A44 A45 A46 A47 A48 1 -0.01067 0.03603 -0.01287 0.00970 -0.01576 A49 A50 A51 A52 A53 1 0.00619 0.00774 -0.00996 0.00254 -0.02811 D1 D2 D3 D4 D5 1 -0.04510 0.01313 -0.06643 -0.09666 -0.00549 D6 D7 D8 D9 D10 1 0.05274 -0.02682 -0.05705 -0.01656 0.04167 D11 D12 D13 D14 D15 1 -0.03789 -0.06812 0.00331 0.03475 0.02751 D16 D17 D18 D19 D20 1 -0.03639 -0.00495 -0.01219 -0.03394 -0.00250 D21 D22 D23 D24 D25 1 -0.00974 0.00393 -0.02471 -0.00535 -0.03399 D26 D27 D28 D29 D30 1 -0.03040 -0.05903 0.08536 0.09876 0.06292 D31 D32 D33 D34 D35 1 0.07631 -0.00433 0.00907 0.01884 0.03224 D36 D37 D38 D39 D40 1 0.01458 -0.01450 -0.01298 0.01172 -0.01736 D41 D42 D43 D44 D45 1 -0.01584 0.05374 0.02466 0.02618 0.07321 D46 D47 D48 D49 D50 1 0.04413 0.04565 -0.00926 0.01259 -0.00157 D51 D52 D53 D54 D55 1 0.02027 0.02473 0.04657 -0.10940 -0.06127 D56 D57 D58 D59 D60 1 -0.06542 -0.01729 -0.05556 -0.00743 -0.01363 D61 D62 D63 D64 D65 1 0.03450 0.00297 -0.01002 -0.19919 0.02337 D66 D67 D68 D69 D70 1 0.01038 -0.17879 0.19901 0.18602 -0.00316 D71 D72 D73 D74 D75 1 0.03008 0.04042 0.00246 0.01281 -0.12506 D76 D77 D78 D79 D80 1 -0.11471 -0.04272 -0.04730 -0.02019 -0.02477 D81 D82 D83 D84 D85 1 0.15048 0.14590 -0.01149 -0.04305 0.06057 D86 D87 D88 D89 D90 1 0.02901 0.02078 0.02426 -0.01515 -0.02389 RFO step: Lambda0=5.259443336D-04 Lambda=-5.68391891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02342862 RMS(Int)= 0.00051995 Iteration 2 RMS(Cart)= 0.00049089 RMS(Int)= 0.00020214 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89702 -0.00140 0.00000 -0.00112 -0.00119 2.89583 R2 2.94769 0.00046 0.00000 -0.00129 -0.00135 2.94634 R3 2.04100 -0.00021 0.00000 -0.00036 -0.00036 2.04064 R4 2.04841 0.00009 0.00000 0.00030 0.00030 2.04871 R5 4.29536 -0.00859 0.00000 -0.01148 -0.01150 4.28386 R6 2.03167 -0.00043 0.00000 -0.00053 -0.00053 2.03114 R7 2.69688 -0.00487 0.00000 -0.01664 -0.01646 2.68043 R8 3.76563 0.00484 0.00000 0.03021 0.03035 3.79597 R9 2.90847 -0.00111 0.00000 -0.00185 -0.00183 2.90664 R10 4.53047 -0.01227 0.00000 -0.02548 -0.02573 4.50474 R11 2.03287 -0.00038 0.00000 -0.00073 -0.00073 2.03214 R12 2.68889 -0.00468 0.00000 -0.01510 -0.01516 2.67373 R13 3.87463 0.00385 0.00000 0.03131 0.03139 3.90602 R14 2.04154 -0.00017 0.00000 -0.00015 -0.00015 2.04138 R15 2.04843 0.00019 0.00000 0.00016 0.00016 2.04859 R16 2.58503 0.01060 0.00000 0.00302 0.00308 2.58812 R17 2.82040 0.00006 0.00000 0.00172 0.00179 2.82219 R18 1.99944 0.00007 0.00000 -0.00004 -0.00008 1.99937 R19 2.81387 -0.00039 0.00000 0.00180 0.00183 2.81569 R20 1.98995 -0.00075 0.00000 -0.00012 0.00000 1.98995 R21 2.03500 -0.00031 0.00000 -0.00119 -0.00119 2.03381 R22 2.68380 -0.01296 0.00000 -0.00711 -0.00698 2.67683 R23 2.03445 -0.00040 0.00000 -0.00124 -0.00124 2.03321 R24 2.64925 0.00136 0.00000 0.00091 0.00075 2.64999 R25 2.24605 0.00029 0.00000 -0.00013 -0.00013 2.24593 R26 2.64946 0.00123 0.00000 0.00092 0.00081 2.65027 R27 2.24575 0.00024 0.00000 -0.00014 -0.00014 2.24561 A1 1.95732 0.00067 0.00000 0.00285 0.00268 1.96001 A2 1.93799 0.00031 0.00000 0.00138 0.00141 1.93940 A3 1.83288 -0.00105 0.00000 -0.00205 -0.00199 1.83089 A4 1.95587 0.00092 0.00000 0.00039 0.00048 1.95636 A5 1.88966 -0.00112 0.00000 -0.00219 -0.00220 1.88746 A6 1.88377 0.00006 0.00000 -0.00081 -0.00083 1.88294 A7 1.82579 -0.00503 0.00000 -0.02531 -0.02505 1.80074 A8 1.99494 0.00087 0.00000 0.00183 0.00170 1.99664 A9 1.98192 0.00106 0.00000 0.01299 0.01260 1.99452 A10 2.30915 -0.00379 0.00000 -0.02331 -0.02323 2.28593 A11 1.69290 0.00124 0.00000 0.00678 0.00674 1.69964 A12 1.84666 -0.00452 0.00000 -0.01634 -0.01632 1.83034 A13 2.06953 0.00392 0.00000 0.00919 0.00898 2.07851 A14 1.48626 -0.00070 0.00000 0.00109 0.00098 1.48724 A15 1.56781 -0.00240 0.00000 -0.00928 -0.00909 1.55872 A16 1.76783 -0.00255 0.00000 -0.01472 -0.01461 1.75321 A17 1.99659 0.00122 0.00000 0.00309 0.00282 1.99941 A18 1.95995 0.00057 0.00000 0.01255 0.01229 1.97225 A19 2.20131 -0.00048 0.00000 -0.00772 -0.00789 2.19342 A20 1.88152 -0.00225 0.00000 -0.00849 -0.00858 1.87294 A21 1.74943 -0.00356 0.00000 -0.01084 -0.01063 1.73880 A22 2.06202 0.00427 0.00000 0.00955 0.00939 2.07140 A23 1.73754 -0.00388 0.00000 -0.01448 -0.01442 1.72312 A24 1.45015 -0.00269 0.00000 -0.00825 -0.00793 1.44222 A25 1.95911 0.00098 0.00000 0.00397 0.00389 1.96301 A26 1.95405 0.00102 0.00000 0.00115 0.00115 1.95520 A27 1.88168 -0.00130 0.00000 -0.00233 -0.00229 1.87939 A28 1.93238 0.00003 0.00000 0.00134 0.00137 1.93375 A29 1.84905 -0.00096 0.00000 -0.00399 -0.00398 1.84506 A30 1.88209 0.00003 0.00000 -0.00076 -0.00077 1.88131 A31 1.77947 0.00195 0.00000 0.01155 0.01145 1.79092 A32 2.60565 -0.00140 0.00000 -0.01552 -0.01594 2.58972 A33 1.89112 -0.00115 0.00000 -0.00017 -0.00033 1.89078 A34 2.00083 0.00205 0.00000 0.00987 0.00982 2.01065 A35 1.89420 -0.00341 0.00000 -0.00490 -0.00455 1.88965 A36 1.94650 -0.00209 0.00000 -0.00594 -0.00600 1.94050 A37 2.41715 0.00112 0.00000 -0.00102 -0.00187 2.41528 A38 1.90084 -0.00044 0.00000 -0.00112 -0.00112 1.89972 A39 2.00809 0.00116 0.00000 0.00875 0.00865 2.01674 A40 1.94102 -0.00181 0.00000 -0.00054 -0.00048 1.94054 A41 2.07185 0.00358 0.00000 0.01249 0.01173 2.08358 A42 2.04658 0.00441 0.00000 0.00726 0.00702 2.05360 A43 1.99375 -0.00054 0.00000 0.01402 0.01322 2.00697 A44 2.04218 0.00445 0.00000 0.00836 0.00833 2.05052 A45 2.04128 0.00323 0.00000 0.01571 0.01489 2.05617 A46 2.00091 0.00011 0.00000 0.01337 0.01236 2.01327 A47 1.83852 -0.00080 0.00000 0.00087 0.00095 1.83946 A48 2.30892 0.00096 0.00000 -0.00051 -0.00055 2.30838 A49 2.13528 -0.00018 0.00000 -0.00040 -0.00043 2.13485 A50 1.84195 -0.00050 0.00000 0.00045 0.00058 1.84254 A51 2.30611 0.00063 0.00000 -0.00052 -0.00059 2.30552 A52 2.13456 -0.00018 0.00000 -0.00003 -0.00010 2.13445 A53 1.95010 0.00279 0.00000 -0.00049 -0.00057 1.94953 D1 -1.23578 -0.00069 0.00000 -0.00023 -0.00025 -1.23603 D2 -3.06527 0.00023 0.00000 0.00473 0.00464 -3.06063 D3 0.76924 -0.00859 0.00000 -0.02863 -0.02870 0.74054 D4 -1.20475 -0.00272 0.00000 -0.00892 -0.00901 -1.21376 D5 0.96739 0.00130 0.00000 0.00358 0.00360 0.97100 D6 -0.86210 0.00222 0.00000 0.00854 0.00849 -0.85360 D7 2.97242 -0.00660 0.00000 -0.02482 -0.02485 2.94757 D8 0.99842 -0.00073 0.00000 -0.00511 -0.00516 0.99326 D9 2.99905 0.00094 0.00000 0.00215 0.00219 3.00125 D10 1.16957 0.00185 0.00000 0.00711 0.00709 1.17665 D11 -1.27911 -0.00697 0.00000 -0.02625 -0.02626 -1.30536 D12 3.03009 -0.00110 0.00000 -0.00654 -0.00657 3.02352 D13 0.01129 0.00032 0.00000 0.00051 0.00049 0.01178 D14 2.19720 0.00193 0.00000 0.00631 0.00630 2.20350 D15 -2.01861 0.00174 0.00000 0.00457 0.00457 -2.01404 D16 -2.18214 -0.00136 0.00000 -0.00390 -0.00392 -2.18606 D17 0.00376 0.00026 0.00000 0.00190 0.00190 0.00566 D18 2.07113 0.00007 0.00000 0.00016 0.00017 2.07130 D19 2.02542 -0.00126 0.00000 -0.00173 -0.00177 2.02365 D20 -2.07187 0.00035 0.00000 0.00407 0.00405 -2.06782 D21 -0.00449 0.00016 0.00000 0.00234 0.00232 -0.00218 D22 1.14258 0.00176 0.00000 0.00733 0.00738 1.14996 D23 -1.83641 0.00856 0.00000 0.05401 0.05391 -1.78250 D24 -3.09128 0.00176 0.00000 0.00478 0.00475 -3.08654 D25 0.21291 0.00856 0.00000 0.05147 0.05128 0.26419 D26 -0.95530 0.00507 0.00000 0.01228 0.01194 -0.94336 D27 2.34889 0.01187 0.00000 0.05896 0.05848 2.40737 D28 -0.79540 0.00754 0.00000 0.02863 0.02868 -0.76672 D29 1.67695 0.01899 0.00000 0.08854 0.08870 1.76565 D30 1.19719 -0.00071 0.00000 -0.00512 -0.00497 1.19222 D31 -2.61364 0.01075 0.00000 0.05479 0.05505 -2.55860 D32 3.07093 -0.00033 0.00000 -0.00325 -0.00336 3.06756 D33 -0.73991 0.01112 0.00000 0.05667 0.05666 -0.68325 D34 1.59806 0.00200 0.00000 0.00111 0.00112 1.59918 D35 -2.21278 0.01346 0.00000 0.06102 0.06114 -2.15164 D36 1.05268 0.00278 0.00000 0.01168 0.01171 1.06439 D37 -1.14506 0.00066 0.00000 0.00609 0.00612 -1.13895 D38 3.10213 0.00115 0.00000 0.00857 0.00859 3.11072 D39 3.07116 -0.00088 0.00000 -0.00582 -0.00587 3.06530 D40 0.87343 -0.00300 0.00000 -0.01141 -0.01146 0.86196 D41 -1.16257 -0.00251 0.00000 -0.00893 -0.00899 -1.17156 D42 -0.79951 0.00784 0.00000 0.02697 0.02694 -0.77256 D43 -2.99724 0.00572 0.00000 0.02137 0.02135 -2.97590 D44 1.24995 0.00622 0.00000 0.02385 0.02382 1.27377 D45 0.91000 0.00444 0.00000 0.02188 0.02190 0.93190 D46 -1.28773 0.00231 0.00000 0.01628 0.01630 -1.27143 D47 2.95946 0.00281 0.00000 0.01876 0.01878 2.97824 D48 -1.00907 0.00023 0.00000 -0.00047 -0.00059 -1.00966 D49 1.89277 -0.00889 0.00000 -0.05193 -0.05206 1.84071 D50 -3.11097 0.00105 0.00000 0.00681 0.00672 -3.10425 D51 -0.20912 -0.00808 0.00000 -0.04465 -0.04475 -0.25388 D52 1.00532 -0.00101 0.00000 0.00519 0.00508 1.01040 D53 -2.37602 -0.01013 0.00000 -0.04628 -0.04639 -2.42241 D54 -1.65655 -0.01809 0.00000 -0.08623 -0.08637 -1.74292 D55 0.85608 -0.00611 0.00000 -0.02610 -0.02626 0.82983 D56 2.76262 -0.01368 0.00000 -0.06835 -0.06850 2.69412 D57 -1.00793 -0.00170 0.00000 -0.00823 -0.00838 -1.01632 D58 0.72623 -0.01047 0.00000 -0.05495 -0.05497 0.67126 D59 -3.04432 0.00151 0.00000 0.00517 0.00514 -3.03917 D60 2.42210 -0.01652 0.00000 -0.07624 -0.07620 2.34591 D61 -1.34844 -0.00454 0.00000 -0.01611 -0.01608 -1.36453 D62 -0.04765 -0.00167 0.00000 -0.00697 -0.00679 -0.05444 D63 -3.02212 0.00439 0.00000 0.02868 0.02896 -2.99316 D64 1.06867 0.00630 0.00000 0.02370 0.02394 1.09261 D65 3.00674 -0.00546 0.00000 -0.03413 -0.03451 2.97223 D66 0.03227 0.00060 0.00000 0.00152 0.00124 0.03351 D67 -2.16013 0.00251 0.00000 -0.00346 -0.00377 -2.16391 D68 -1.15818 -0.00933 0.00000 -0.03398 -0.03403 -1.19222 D69 2.15053 -0.00327 0.00000 0.00167 0.00172 2.15225 D70 -0.04187 -0.00136 0.00000 -0.00331 -0.00330 -0.04517 D71 2.98011 -0.00658 0.00000 -0.04503 -0.04454 2.93557 D72 -0.19793 -0.00812 0.00000 -0.04810 -0.04784 -0.24577 D73 0.00616 0.00029 0.00000 0.00271 0.00291 0.00907 D74 3.11130 -0.00125 0.00000 -0.00036 -0.00039 3.11091 D75 -2.17658 0.00068 0.00000 -0.00622 -0.00607 -2.18264 D76 0.92857 -0.00086 0.00000 -0.00929 -0.00938 0.91920 D77 -2.96456 0.00792 0.00000 0.04582 0.04615 -2.91841 D78 0.21020 0.00894 0.00000 0.04727 0.04739 0.25759 D79 -0.05864 -0.00120 0.00000 -0.00521 -0.00498 -0.06362 D80 3.11612 -0.00018 0.00000 -0.00375 -0.00374 3.11238 D81 2.17219 -0.00136 0.00000 0.00493 0.00508 2.17727 D82 -0.93623 -0.00034 0.00000 0.00638 0.00632 -0.92991 D83 -0.04220 -0.00108 0.00000 -0.00166 -0.00158 -0.04377 D84 -2.52975 -0.01340 0.00000 -0.06114 -0.06114 -2.59089 D85 2.49794 0.01174 0.00000 0.05542 0.05553 2.55347 D86 0.01039 -0.00058 0.00000 -0.00406 -0.00403 0.00635 D87 0.06390 0.00157 0.00000 0.00714 0.00704 0.07094 D88 -3.10673 0.00071 0.00000 0.00586 0.00595 -3.10078 D89 -0.04531 -0.00118 0.00000 -0.00623 -0.00629 -0.05160 D90 3.12826 0.00014 0.00000 -0.00352 -0.00337 3.12489 Item Value Threshold Converged? Maximum Force 0.018992 0.000450 NO RMS Force 0.005089 0.000300 NO Maximum Displacement 0.101022 0.001800 NO RMS Displacement 0.023475 0.001200 NO Predicted change in Energy=-1.805425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015679 -0.152866 0.006202 2 6 0 -0.088352 0.168419 1.502789 3 6 0 2.478973 0.126394 0.579582 4 6 0 1.450039 -0.167987 -0.525166 5 1 0 -0.539447 -1.069495 -0.220853 6 1 0 -0.542492 0.660698 -0.479517 7 1 0 1.687007 -1.091019 -1.033896 8 1 0 1.548970 0.639790 -1.241345 9 6 0 0.749548 -1.700796 2.473812 10 6 0 2.055367 -1.692616 2.060899 11 1 0 3.504939 0.051620 0.266202 12 1 0 -1.076446 0.110668 1.921838 13 6 0 2.100742 1.204329 1.414371 14 1 0 2.530465 2.176952 1.248084 15 6 0 0.776681 1.213175 1.917662 16 1 0 0.348566 2.188303 2.070848 17 6 0 2.692405 -2.981072 2.453539 18 6 0 0.493631 -2.982003 3.197260 19 8 0 1.712649 -3.675199 3.177940 20 8 0 3.784568 -3.417481 2.282529 21 8 0 -0.470795 -3.408734 3.744891 22 1 0 0.472638 -0.900645 3.108229 23 1 0 2.628747 -0.870598 2.384011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532410 0.000000 3 C 2.574886 2.728596 0.000000 4 C 1.559137 2.567571 1.538127 0.000000 5 H 1.079860 2.169531 3.343906 2.205307 0.000000 6 H 1.084131 2.092396 3.245986 2.158468 1.749424 7 H 2.204784 3.342582 2.170855 1.080253 2.370358 8 H 2.152394 3.230059 2.108140 1.084067 2.885228 9 C 3.011770 2.266920 3.149229 3.440067 3.053076 10 C 3.298763 2.893176 2.383808 3.062458 3.511087 11 H 3.536122 3.801911 1.075362 2.212940 4.225065 12 H 2.205525 1.074833 3.800382 3.528258 2.504452 13 C 2.881693 2.423440 1.414878 2.463427 3.849005 14 H 3.667856 3.310178 2.157391 3.132168 4.703356 15 C 2.479431 1.418420 2.422675 2.885902 3.393527 16 H 3.142691 2.143250 3.318732 3.674866 4.080896 17 C 4.617567 4.307648 3.635053 4.281309 4.609920 18 C 4.294911 3.624236 4.522826 4.763387 4.050732 19 O 5.045183 4.563237 4.668065 5.107102 4.838742 20 O 5.502840 5.335371 4.142904 4.887984 5.520604 21 O 4.978514 4.239022 5.587257 5.694333 4.604767 22 H 3.228033 2.008741 3.387366 3.833231 3.483621 23 H 3.627962 3.039529 2.066976 3.216571 4.106377 6 7 8 9 10 6 H 0.000000 7 H 2.889033 0.000000 8 H 2.225990 1.748653 0.000000 9 C 3.996020 3.681667 4.463161 0.000000 10 C 4.329049 3.174171 4.074477 1.369572 0.000000 11 H 4.160381 2.510130 2.538593 3.941660 2.892154 12 H 2.520743 4.221029 4.144696 2.630652 3.616548 13 C 3.296822 3.381392 2.770557 3.374595 2.968560 14 H 3.837538 4.074124 3.086009 4.439707 3.982454 15 C 2.791400 3.853530 3.302200 2.966692 3.177920 16 H 3.103534 4.710076 3.848309 3.930427 4.239670 17 C 5.685936 4.092105 5.298136 2.326846 1.490001 18 C 5.278400 4.785670 5.825146 1.493439 2.322252 19 O 6.104314 4.941477 6.178672 2.306865 2.301276 20 O 6.556210 4.561892 5.820398 3.492126 2.452431 21 O 5.866092 5.732775 6.732944 2.453962 3.487461 22 H 4.042301 4.320663 4.738166 1.058019 2.056489 23 H 4.538879 3.552119 4.073131 2.056376 1.053034 11 12 13 14 15 11 H 0.000000 12 H 4.871725 0.000000 13 C 2.149139 3.398255 0.000000 14 H 2.535888 4.211090 1.076247 0.000000 15 C 3.394101 2.156297 1.416516 2.110204 0.000000 16 H 4.217209 2.523773 2.114069 2.331899 1.075929 17 C 3.826470 4.903652 4.352875 5.299487 4.642076 18 C 5.182851 3.695464 4.825647 5.879012 4.395111 19 O 5.057638 4.867200 5.202940 6.216175 5.134251 20 O 4.022242 6.017258 4.995008 5.825850 5.533849 21 O 6.315203 4.009554 5.772736 6.814799 5.124159 22 H 4.263657 2.197712 3.154488 4.143235 2.445021 23 H 2.470488 3.860692 2.350386 3.253852 2.826613 16 17 18 19 20 16 H 0.000000 17 C 5.688803 0.000000 18 C 5.293572 2.321149 0.000000 19 O 6.121032 1.402316 1.402463 0.000000 20 O 6.578430 1.188494 3.443348 2.271789 0.000000 21 O 5.899203 3.443301 1.188325 2.271534 4.499632 22 H 3.260851 3.111939 2.083367 3.039842 4.240887 23 H 3.828077 2.112578 3.110969 3.055380 2.798720 21 22 23 21 O 0.000000 22 H 2.754254 0.000000 23 H 4.230992 2.274687 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070310 -0.854020 1.240878 2 6 0 1.573888 -1.377795 -0.110974 3 6 0 1.765702 1.343676 -0.065790 4 6 0 2.189582 0.700353 1.265486 5 1 0 1.460924 -1.227433 2.050390 6 1 0 3.064829 -1.270747 1.353183 7 1 0 1.646381 1.135297 2.091744 8 1 0 3.237461 0.948219 1.390848 9 6 0 -0.599406 -0.734099 -0.148003 10 6 0 -0.506137 0.631763 -0.186080 11 1 0 1.764292 2.419030 -0.062061 12 1 0 1.404219 -2.438729 -0.140917 13 6 0 2.285141 0.669188 -1.195890 14 1 0 3.155350 1.062864 -1.691938 15 6 0 2.161231 -0.741375 -1.234323 16 1 0 2.951846 -1.259456 -1.748273 17 6 0 -1.866480 1.212304 -0.005684 18 6 0 -2.037755 -1.102444 0.012731 19 8 0 -2.735837 0.113376 0.049677 20 8 0 -2.255360 2.333769 0.054359 21 8 0 -2.589816 -2.153401 0.065959 22 1 0 -0.221858 -1.235362 -0.999823 23 1 0 -0.031794 1.031062 -1.037219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850841 0.5988472 0.4822919 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4404769524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.413674932 A.U. after 15 cycles Convg = 0.5166D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006112234 -0.012990776 0.004142663 2 6 -0.014956033 0.006364124 -0.007406466 3 6 0.000223030 0.007698249 -0.009231696 4 6 -0.001969311 -0.013047914 0.006630026 5 1 0.001298137 -0.000543647 0.000007760 6 1 -0.001818370 -0.000854803 0.000300835 7 1 -0.001722012 -0.000741214 0.000828072 8 1 0.002671327 -0.001059763 -0.001093214 9 6 -0.004613188 0.034730752 0.031737533 10 6 0.031482647 0.030081924 0.024576689 11 1 -0.000017683 -0.001277428 0.001287445 12 1 -0.000114179 0.003265981 -0.000663675 13 6 -0.052923265 0.000295712 -0.028444362 14 1 0.024526067 -0.006678023 0.025885170 15 6 0.021740626 -0.001300931 -0.055020879 16 1 -0.001535415 -0.006367936 0.034169785 17 6 -0.010960970 -0.011893404 -0.021313950 18 6 -0.006565453 -0.016709983 -0.031102172 19 8 -0.001060920 -0.000850845 -0.002675819 20 8 0.001526934 0.001524499 0.004145686 21 8 0.001723819 0.002260554 0.005228543 22 1 -0.001931721 -0.006710676 0.011786967 23 1 0.008883700 -0.005194450 0.006225059 ------------------------------------------------------------------- Cartesian Forces: Max 0.055020879 RMS 0.016023758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017664755 RMS 0.004664493 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 --- -0.10179 -0.02679 -0.00135 -0.00114 0.00170 Eigenvalues --- 0.00326 0.00907 0.01112 0.01244 0.01470 Eigenvalues --- 0.01636 0.01856 0.02289 0.02319 0.02614 Eigenvalues --- 0.02940 0.03310 0.03363 0.03923 0.04197 Eigenvalues --- 0.04274 0.04534 0.04655 0.04942 0.05049 Eigenvalues --- 0.05563 0.06790 0.07290 0.07391 0.08289 Eigenvalues --- 0.08822 0.09402 0.09820 0.11747 0.12436 Eigenvalues --- 0.15382 0.15888 0.17823 0.18916 0.18997 Eigenvalues --- 0.19421 0.21605 0.23421 0.25256 0.26632 Eigenvalues --- 0.27177 0.28615 0.33311 0.33841 0.35511 Eigenvalues --- 0.35893 0.36255 0.36586 0.36993 0.37756 Eigenvalues --- 0.37852 0.37911 0.38088 0.38280 0.38372 Eigenvalues --- 0.64684 1.03192 1.043071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00478 -0.00004 0.00194 -0.00324 0.47747 R6 R7 R8 R9 R10 1 0.00035 -0.10757 0.09419 0.00040 0.51029 R11 R12 R13 R14 R15 1 0.00420 -0.12144 0.06667 0.00084 -0.00286 R16 R17 R18 R19 R20 1 -0.09049 0.00822 -0.02644 0.01698 -0.03349 R21 R22 R23 R24 R25 1 0.00045 0.19890 0.00036 -0.01258 -0.00252 R26 R27 A1 A2 A3 1 -0.00470 -0.00211 0.01957 0.01086 -0.03130 A4 A5 A6 A7 A8 1 0.01179 -0.01669 0.00112 -0.02766 0.01071 A9 A10 A11 A12 A13 1 0.05037 -0.09144 -0.04263 -0.02166 -0.00073 A14 A15 A16 A17 A18 1 -0.03497 0.03060 -0.03943 0.00387 0.05102 A19 A20 A21 A22 A23 1 -0.10254 0.01580 -0.03076 -0.01562 0.02438 A24 A25 A26 A27 A28 1 0.02347 0.00552 0.01040 -0.01902 0.01391 A29 A30 A31 A32 A33 1 -0.01283 -0.00089 -0.04223 0.03790 0.00828 A34 A35 A36 A37 A38 1 0.04329 0.10737 0.01125 -0.00808 0.00128 A39 A40 A41 A42 A43 1 0.07532 0.09677 0.05241 0.00164 -0.02452 A44 A45 A46 A47 A48 1 -0.01179 0.03566 -0.01407 0.00951 -0.01566 A49 A50 A51 A52 A53 1 0.00625 0.00742 -0.00976 0.00272 -0.02819 D1 D2 D3 D4 D5 1 -0.04704 0.01302 -0.06647 -0.09423 -0.00735 D6 D7 D8 D9 D10 1 0.05270 -0.02678 -0.05454 -0.01834 0.04171 D11 D12 D13 D14 D15 1 -0.03778 -0.06554 0.00330 0.03464 0.02756 D16 D17 D18 D19 D20 1 -0.03634 -0.00501 -0.01208 -0.03402 -0.00268 D21 D22 D23 D24 D25 1 -0.00976 0.00503 -0.02496 -0.00505 -0.03504 D26 D27 D28 D29 D30 1 -0.02991 -0.05990 0.08536 0.09677 0.06318 D31 D32 D33 D34 D35 1 0.07458 -0.00407 0.00734 0.01883 0.03024 D36 D37 D38 D39 D40 1 0.01535 -0.01376 -0.01247 0.01233 -0.01678 D41 D42 D43 D44 D45 1 -0.01548 0.05375 0.02464 0.02593 0.07119 D46 D47 D48 D49 D50 1 0.04209 0.04338 -0.00950 0.01473 -0.00164 D51 D52 D53 D54 D55 1 0.02259 0.02453 0.04875 -0.10743 -0.06069 D56 D57 D58 D59 D60 1 -0.06310 -0.01636 -0.05415 -0.00740 -0.01257 D61 D62 D63 D64 D65 1 0.03417 0.00285 -0.01182 -0.20116 0.02594 D66 D67 D68 D69 D70 1 0.01128 -0.17806 0.20049 0.18582 -0.00351 D71 D72 D73 D74 D75 1 0.02995 0.04146 0.00175 0.01326 -0.12610 D76 D77 D78 D79 D80 1 -0.11459 -0.04598 -0.04972 -0.02098 -0.02472 D81 D82 D83 D84 D85 1 0.15011 0.14637 -0.01168 -0.03996 0.05736 D86 D87 D88 D89 D90 1 0.02908 0.02096 0.02368 -0.01482 -0.02455 RFO step: Lambda0=3.376440723D-04 Lambda=-5.32598015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.02325368 RMS(Int)= 0.00051029 Iteration 2 RMS(Cart)= 0.00048759 RMS(Int)= 0.00020986 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00020986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89583 -0.00102 0.00000 -0.00084 -0.00090 2.89493 R2 2.94634 0.00026 0.00000 -0.00094 -0.00101 2.94534 R3 2.04064 -0.00017 0.00000 -0.00028 -0.00028 2.04036 R4 2.04871 0.00011 0.00000 0.00031 0.00031 2.04902 R5 4.28386 -0.00710 0.00000 -0.01047 -0.01050 4.27335 R6 2.03114 -0.00033 0.00000 -0.00045 -0.00045 2.03069 R7 2.68043 -0.00381 0.00000 -0.01350 -0.01333 2.66710 R8 3.79597 0.00489 0.00000 0.03146 0.03166 3.82763 R9 2.90664 -0.00088 0.00000 -0.00171 -0.00170 2.90494 R10 4.50474 -0.01054 0.00000 -0.02392 -0.02420 4.48055 R11 2.03214 -0.00030 0.00000 -0.00064 -0.00064 2.03150 R12 2.67373 -0.00360 0.00000 -0.01178 -0.01187 2.66186 R13 3.90602 0.00426 0.00000 0.03336 0.03347 3.93949 R14 2.04138 -0.00013 0.00000 -0.00010 -0.00010 2.04128 R15 2.04859 0.00018 0.00000 0.00021 0.00021 2.04880 R16 2.58812 0.00701 0.00000 0.00102 0.00119 2.58930 R17 2.82219 0.00010 0.00000 0.00133 0.00144 2.82363 R18 1.99937 0.00015 0.00000 0.00014 0.00010 1.99946 R19 2.81569 -0.00024 0.00000 0.00167 0.00171 2.81740 R20 1.98995 -0.00048 0.00000 0.00020 0.00033 1.99027 R21 2.03381 -0.00024 0.00000 -0.00104 -0.00104 2.03278 R22 2.67683 -0.01000 0.00000 -0.00635 -0.00628 2.67055 R23 2.03321 -0.00030 0.00000 -0.00107 -0.00107 2.03214 R24 2.64999 0.00096 0.00000 0.00095 0.00074 2.65073 R25 2.24593 0.00025 0.00000 -0.00015 -0.00015 2.24578 R26 2.65027 0.00087 0.00000 0.00099 0.00085 2.65112 R27 2.24561 0.00020 0.00000 -0.00015 -0.00015 2.24546 A1 1.96001 0.00050 0.00000 0.00243 0.00228 1.96229 A2 1.93940 0.00027 0.00000 0.00102 0.00104 1.94044 A3 1.83089 -0.00074 0.00000 -0.00104 -0.00098 1.82991 A4 1.95636 0.00064 0.00000 -0.00002 0.00007 1.95643 A5 1.88746 -0.00082 0.00000 -0.00171 -0.00172 1.88574 A6 1.88294 -0.00002 0.00000 -0.00099 -0.00102 1.88192 A7 1.80074 -0.00463 0.00000 -0.02296 -0.02271 1.77804 A8 1.99664 0.00063 0.00000 0.00159 0.00151 1.99815 A9 1.99452 0.00113 0.00000 0.01117 0.01085 2.00537 A10 2.28593 -0.00367 0.00000 -0.02141 -0.02132 2.26461 A11 1.69964 0.00124 0.00000 0.00670 0.00665 1.70629 A12 1.83034 -0.00393 0.00000 -0.01537 -0.01536 1.81498 A13 2.07851 0.00312 0.00000 0.00802 0.00781 2.08633 A14 1.48724 -0.00042 0.00000 0.00135 0.00124 1.48848 A15 1.55872 -0.00208 0.00000 -0.00863 -0.00847 1.55024 A16 1.75321 -0.00236 0.00000 -0.01305 -0.01296 1.74025 A17 1.99941 0.00088 0.00000 0.00245 0.00221 2.00162 A18 1.97225 0.00081 0.00000 0.01106 0.01087 1.98311 A19 2.19342 -0.00063 0.00000 -0.00674 -0.00693 2.18649 A20 1.87294 -0.00207 0.00000 -0.00833 -0.00842 1.86452 A21 1.73880 -0.00292 0.00000 -0.00966 -0.00948 1.72932 A22 2.07140 0.00344 0.00000 0.00851 0.00836 2.07976 A23 1.72312 -0.00343 0.00000 -0.01450 -0.01444 1.70868 A24 1.44222 -0.00218 0.00000 -0.00644 -0.00615 1.43607 A25 1.96301 0.00076 0.00000 0.00357 0.00352 1.96652 A26 1.95520 0.00076 0.00000 0.00070 0.00070 1.95590 A27 1.87939 -0.00094 0.00000 -0.00182 -0.00179 1.87760 A28 1.93375 0.00008 0.00000 0.00102 0.00105 1.93480 A29 1.84506 -0.00079 0.00000 -0.00309 -0.00309 1.84197 A30 1.88131 -0.00004 0.00000 -0.00092 -0.00093 1.88038 A31 1.79092 0.00197 0.00000 0.01176 0.01165 1.80256 A32 2.58972 -0.00204 0.00000 -0.01818 -0.01869 2.57102 A33 1.89078 -0.00077 0.00000 0.00033 0.00008 1.89087 A34 2.01065 0.00183 0.00000 0.00969 0.00963 2.02028 A35 1.88965 -0.00266 0.00000 -0.00236 -0.00191 1.88774 A36 1.94050 -0.00172 0.00000 -0.00621 -0.00625 1.93424 A37 2.41528 0.00024 0.00000 -0.00321 -0.00422 2.41106 A38 1.89972 -0.00024 0.00000 -0.00096 -0.00095 1.89877 A39 2.01674 0.00110 0.00000 0.00881 0.00871 2.02545 A40 1.94054 -0.00141 0.00000 0.00065 0.00073 1.94126 A41 2.08358 0.00274 0.00000 0.00953 0.00882 2.09240 A42 2.05360 0.00339 0.00000 0.00623 0.00601 2.05961 A43 2.00697 0.00001 0.00000 0.01349 0.01279 2.01976 A44 2.05052 0.00349 0.00000 0.00735 0.00735 2.05786 A45 2.05617 0.00266 0.00000 0.01293 0.01214 2.06830 A46 2.01327 0.00045 0.00000 0.01283 0.01189 2.02516 A47 1.83946 -0.00058 0.00000 0.00080 0.00090 1.84037 A48 2.30838 0.00066 0.00000 -0.00062 -0.00067 2.30771 A49 2.13485 -0.00010 0.00000 -0.00019 -0.00024 2.13461 A50 1.84254 -0.00036 0.00000 0.00026 0.00045 1.84299 A51 2.30552 0.00041 0.00000 -0.00050 -0.00060 2.30493 A52 2.13445 -0.00009 0.00000 0.00017 0.00006 2.13452 A53 1.94953 0.00186 0.00000 -0.00088 -0.00096 1.94857 D1 -1.23603 -0.00037 0.00000 0.00071 0.00069 -1.23534 D2 -3.06063 0.00042 0.00000 0.00456 0.00447 -3.05616 D3 0.74054 -0.00726 0.00000 -0.02607 -0.02612 0.71442 D4 -1.21376 -0.00220 0.00000 -0.00713 -0.00724 -1.22101 D5 0.97100 0.00110 0.00000 0.00339 0.00341 0.97441 D6 -0.85360 0.00189 0.00000 0.00724 0.00719 -0.84641 D7 2.94757 -0.00579 0.00000 -0.02339 -0.02340 2.92417 D8 0.99326 -0.00073 0.00000 -0.00445 -0.00452 0.98874 D9 3.00125 0.00079 0.00000 0.00213 0.00217 3.00342 D10 1.17665 0.00158 0.00000 0.00598 0.00595 1.18260 D11 -1.30536 -0.00610 0.00000 -0.02465 -0.02464 -1.33000 D12 3.02352 -0.00104 0.00000 -0.00571 -0.00576 3.01775 D13 0.01178 0.00024 0.00000 0.00054 0.00052 0.01231 D14 2.20350 0.00156 0.00000 0.00531 0.00531 2.20881 D15 -2.01404 0.00136 0.00000 0.00344 0.00344 -2.01060 D16 -2.18606 -0.00104 0.00000 -0.00274 -0.00276 -2.18883 D17 0.00566 0.00028 0.00000 0.00202 0.00202 0.00767 D18 2.07130 0.00007 0.00000 0.00015 0.00015 2.07145 D19 2.02365 -0.00087 0.00000 -0.00041 -0.00045 2.02320 D20 -2.06782 0.00045 0.00000 0.00436 0.00433 -2.06349 D21 -0.00218 0.00024 0.00000 0.00249 0.00247 0.00029 D22 1.14996 0.00162 0.00000 0.00613 0.00615 1.15611 D23 -1.78250 0.00881 0.00000 0.05760 0.05742 -1.72508 D24 -3.08654 0.00146 0.00000 0.00390 0.00387 -3.08266 D25 0.26419 0.00865 0.00000 0.05537 0.05514 0.31933 D26 -0.94336 0.00406 0.00000 0.01028 0.00995 -0.93341 D27 2.40737 0.01125 0.00000 0.06175 0.06122 2.46859 D28 -0.76672 0.00652 0.00000 0.02582 0.02584 -0.74089 D29 1.76565 0.01766 0.00000 0.08544 0.08555 1.85120 D30 1.19222 -0.00081 0.00000 -0.00549 -0.00534 1.18687 D31 -2.55860 0.01033 0.00000 0.05414 0.05437 -2.50423 D32 3.06756 -0.00049 0.00000 -0.00386 -0.00396 3.06360 D33 -0.68325 0.01065 0.00000 0.05577 0.05575 -0.62750 D34 1.59918 0.00138 0.00000 -0.00002 0.00000 1.59918 D35 -2.15164 0.01252 0.00000 0.05961 0.05971 -2.09192 D36 1.06439 0.00247 0.00000 0.01083 0.01087 1.07525 D37 -1.13895 0.00081 0.00000 0.00633 0.00636 -1.13259 D38 3.11072 0.00126 0.00000 0.00865 0.00868 3.11940 D39 3.06530 -0.00099 0.00000 -0.00560 -0.00565 3.05965 D40 0.86196 -0.00265 0.00000 -0.01011 -0.01015 0.85181 D41 -1.17156 -0.00220 0.00000 -0.00779 -0.00784 -1.17940 D42 -0.77256 0.00668 0.00000 0.02475 0.02472 -0.74784 D43 -2.97590 0.00502 0.00000 0.02024 0.02021 -2.95568 D44 1.27377 0.00547 0.00000 0.02256 0.02253 1.29630 D45 0.93190 0.00406 0.00000 0.02123 0.02125 0.95316 D46 -1.27143 0.00240 0.00000 0.01673 0.01675 -1.25468 D47 2.97824 0.00285 0.00000 0.01905 0.01906 2.99730 D48 -1.00966 0.00008 0.00000 -0.00087 -0.00100 -1.01066 D49 1.84071 -0.00897 0.00000 -0.05477 -0.05487 1.78585 D50 -3.10425 0.00102 0.00000 0.00575 0.00565 -3.09860 D51 -0.25388 -0.00804 0.00000 -0.04815 -0.04822 -0.30209 D52 1.01040 -0.00056 0.00000 0.00440 0.00429 1.01469 D53 -2.42241 -0.00961 0.00000 -0.04951 -0.04957 -2.47198 D54 -1.74292 -0.01690 0.00000 -0.08340 -0.08350 -1.82642 D55 0.82983 -0.00547 0.00000 -0.02471 -0.02484 0.80499 D56 2.69412 -0.01304 0.00000 -0.06726 -0.06737 2.62675 D57 -1.01632 -0.00162 0.00000 -0.00856 -0.00871 -1.02502 D58 0.67126 -0.01004 0.00000 -0.05422 -0.05422 0.61704 D59 -3.03917 0.00138 0.00000 0.00447 0.00444 -3.03474 D60 2.34591 -0.01538 0.00000 -0.07486 -0.07478 2.27113 D61 -1.36453 -0.00396 0.00000 -0.01616 -0.01612 -1.38065 D62 -0.05444 -0.00147 0.00000 -0.00577 -0.00557 -0.06001 D63 -2.99316 0.00467 0.00000 0.03189 0.03230 -2.96086 D64 1.09261 0.00594 0.00000 0.02506 0.02538 1.11799 D65 2.97223 -0.00573 0.00000 -0.03719 -0.03768 2.93455 D66 0.03351 0.00041 0.00000 0.00048 0.00019 0.03370 D67 -2.16391 0.00168 0.00000 -0.00635 -0.00673 -2.17064 D68 -1.19222 -0.00852 0.00000 -0.03345 -0.03354 -1.22576 D69 2.15225 -0.00238 0.00000 0.00422 0.00434 2.15658 D70 -0.04517 -0.00111 0.00000 -0.00261 -0.00259 -0.04775 D71 2.93557 -0.00687 0.00000 -0.04909 -0.04851 2.88706 D72 -0.24577 -0.00812 0.00000 -0.05118 -0.05087 -0.29664 D73 0.00907 0.00038 0.00000 0.00334 0.00355 0.01263 D74 3.11091 -0.00088 0.00000 0.00125 0.00120 3.11211 D75 -2.18264 0.00033 0.00000 -0.00731 -0.00717 -2.18981 D76 0.91920 -0.00093 0.00000 -0.00941 -0.00952 0.90967 D77 -2.91841 0.00809 0.00000 0.04950 0.04981 -2.86860 D78 0.25759 0.00879 0.00000 0.04977 0.04986 0.30745 D79 -0.06362 -0.00100 0.00000 -0.00415 -0.00391 -0.06753 D80 3.11238 -0.00029 0.00000 -0.00388 -0.00387 3.10852 D81 2.17727 -0.00080 0.00000 0.00709 0.00728 2.18456 D82 -0.92991 -0.00009 0.00000 0.00736 0.00733 -0.92258 D83 -0.04377 -0.00077 0.00000 -0.00061 -0.00053 -0.04430 D84 -2.59089 -0.01237 0.00000 -0.05889 -0.05891 -2.64980 D85 2.55347 0.01098 0.00000 0.05440 0.05456 2.60803 D86 0.00635 -0.00062 0.00000 -0.00387 -0.00383 0.00253 D87 0.07094 0.00138 0.00000 0.00646 0.00635 0.07729 D88 -3.10078 0.00078 0.00000 0.00621 0.00630 -3.09448 D89 -0.05160 -0.00112 0.00000 -0.00616 -0.00622 -0.05781 D90 3.12489 -0.00003 0.00000 -0.00431 -0.00413 3.12076 Item Value Threshold Converged? Maximum Force 0.017665 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 0.091604 0.001800 NO RMS Displacement 0.023353 0.001200 NO Predicted change in Energy=-1.688432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017672 -0.176083 0.013784 2 6 0 -0.097469 0.184016 1.500652 3 6 0 2.477293 0.135588 0.577249 4 6 0 1.448066 -0.194369 -0.515864 5 1 0 -0.535400 -1.100973 -0.191911 6 1 0 -0.548406 0.621459 -0.494100 7 1 0 1.691389 -1.126544 -1.004409 8 1 0 1.540664 0.597578 -1.250497 9 6 0 0.758651 -1.668576 2.474671 10 6 0 2.067165 -1.661751 2.068231 11 1 0 3.503367 0.054619 0.266938 12 1 0 -1.084865 0.125725 1.920657 13 6 0 2.094108 1.206091 1.408710 14 1 0 2.556157 2.170046 1.288587 15 6 0 0.772591 1.217438 1.909296 16 1 0 0.355755 2.186220 2.119323 17 6 0 2.690173 -2.966205 2.433002 18 6 0 0.487804 -2.965336 3.165825 19 8 0 1.702203 -3.667292 3.140096 20 8 0 3.778180 -3.409451 2.253813 21 8 0 -0.483666 -3.396538 3.697084 22 1 0 0.474931 -0.883093 3.124313 23 1 0 2.651702 -0.852734 2.404465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531933 0.000000 3 C 2.576719 2.735766 0.000000 4 C 1.558605 2.568695 1.537230 0.000000 5 H 1.079710 2.169735 3.346192 2.204770 0.000000 6 H 1.084296 2.091348 3.246338 2.156838 1.748788 7 H 2.204764 3.345582 2.170775 1.080201 2.370526 8 H 2.150667 3.228519 2.105080 1.084177 2.883698 9 C 2.980970 2.261361 3.131924 3.404685 3.017848 10 C 3.282455 2.900800 2.371004 3.035464 3.492286 11 H 3.537659 3.808519 1.075024 2.213377 4.225822 12 H 2.205936 1.074594 3.807074 3.529141 2.503926 13 C 2.883720 2.419938 1.408594 2.466302 3.846926 14 H 3.708644 3.321297 2.156674 3.174014 4.738054 15 C 2.481810 1.411366 2.418834 2.886324 3.391303 16 H 3.186412 2.144058 3.329266 3.715449 4.116017 17 C 4.579282 4.308610 3.620809 4.233405 4.557805 18 C 4.239199 3.610231 4.502724 4.706931 3.974568 19 O 4.992028 4.556223 4.650897 5.048943 4.763941 20 O 5.466342 5.338624 4.131643 4.841208 5.469699 21 O 4.914792 4.218273 5.565659 5.633330 4.516258 22 H 3.227679 2.025497 3.396277 3.830433 3.473555 23 H 3.646748 3.074031 2.084687 3.226532 4.118302 6 7 8 9 10 6 H 0.000000 7 H 2.886627 0.000000 8 H 2.221918 1.748106 0.000000 9 C 3.970675 3.642499 4.429884 0.000000 10 C 4.315067 3.141460 4.049163 1.370200 0.000000 11 H 4.161412 2.508931 2.539610 3.921346 2.872848 12 H 2.522814 4.222769 4.143943 2.631540 3.626589 13 C 3.308377 3.380313 2.783518 3.344163 2.942824 14 H 3.900564 4.107696 3.154494 4.401458 3.940764 15 C 2.806517 3.850730 3.310356 2.940904 3.160840 16 H 3.177415 4.745106 3.909409 3.892050 4.211700 17 C 5.650456 4.024639 5.252626 2.327306 1.490905 18 C 5.228182 4.713876 5.771202 1.494202 2.323452 19 O 6.055246 4.861320 6.123113 2.308234 2.303104 20 O 6.520629 4.492479 5.774335 3.492417 2.452849 21 O 5.806420 5.655773 6.673038 2.454282 3.488465 22 H 4.050161 4.311077 4.739951 1.058071 2.063207 23 H 4.562413 3.552126 4.086142 2.062563 1.053207 11 12 13 14 15 11 H 0.000000 12 H 4.877675 0.000000 13 C 2.148382 3.396343 0.000000 14 H 2.532983 4.223245 1.075699 0.000000 15 C 3.392141 2.154556 1.413195 2.115147 0.000000 16 H 4.228772 2.522002 2.118370 2.352052 1.075362 17 C 3.805062 4.906470 4.337340 5.263907 4.631873 18 C 5.159195 3.684887 4.802965 5.845875 4.376707 19 O 5.035062 4.862279 5.186631 6.183189 5.122463 20 O 4.002871 6.021434 4.985331 5.792735 5.528142 21 O 6.290693 3.990423 5.750284 6.784411 5.105207 22 H 4.267941 2.213474 3.151145 4.125899 2.444810 23 H 2.473387 3.892735 2.353975 3.223586 2.839341 16 17 18 19 20 16 H 0.000000 17 C 5.665279 0.000000 18 C 5.258435 2.321090 0.000000 19 O 6.092496 1.402708 1.402914 0.000000 20 O 6.560687 1.188417 3.443193 2.271928 0.000000 21 O 5.861838 3.443304 1.188244 2.271908 4.499614 22 H 3.231856 3.118423 2.082697 3.042730 4.248730 23 H 3.819414 2.114013 3.118527 3.060136 2.797937 21 22 23 21 O 0.000000 22 H 2.750342 0.000000 23 H 4.239379 2.292909 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029637 -0.853457 1.253116 2 6 0 1.583354 -1.381401 -0.113970 3 6 0 1.759787 1.348102 -0.058296 4 6 0 2.140034 0.700942 1.283222 5 1 0 1.397164 -1.231055 2.042527 6 1 0 3.022768 -1.263597 1.398625 7 1 0 1.570782 1.132556 2.093466 8 1 0 3.182746 0.952138 1.441625 9 6 0 -0.580887 -0.729205 -0.180730 10 6 0 -0.496581 0.637848 -0.219550 11 1 0 1.747945 2.423035 -0.050831 12 1 0 1.416374 -2.442371 -0.148817 13 6 0 2.285310 0.675243 -1.178663 14 1 0 3.123481 1.091276 -1.709241 15 6 0 2.169584 -0.732545 -1.221794 16 1 0 2.929890 -1.251804 -1.777410 17 6 0 -1.858061 1.209058 -0.012454 18 6 0 -2.014374 -1.106681 0.007059 19 8 0 -2.720431 0.104722 0.053495 20 8 0 -2.252278 2.327885 0.059316 21 8 0 -2.558071 -2.161311 0.070896 22 1 0 -0.215287 -1.236780 -1.034087 23 1 0 -0.036438 1.048810 -1.073145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807231 0.6064021 0.4874175 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.9667675695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.430550871 A.U. after 14 cycles Convg = 0.9237D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005186539 -0.011117088 0.003960283 2 6 -0.012256456 0.003861711 -0.008468945 3 6 -0.001959002 0.005762270 -0.009048870 4 6 -0.001325489 -0.011831552 0.005990701 5 1 0.001274407 -0.000567615 0.000098854 6 1 -0.001758804 -0.000969766 0.000057268 7 1 -0.001710949 -0.000786537 0.000898508 8 1 0.002600751 -0.001170031 -0.001181526 9 6 -0.003355884 0.032350680 0.033300139 10 6 0.029254276 0.027919184 0.025229808 11 1 0.000081475 -0.000580248 0.001294133 12 1 -0.000103498 0.003576355 -0.000429100 13 6 -0.046182037 0.002555447 -0.028163106 14 1 0.022202042 -0.007744629 0.024976380 15 6 0.016590009 0.001792286 -0.051287159 16 1 -0.000511569 -0.007397398 0.032025923 17 6 -0.011797345 -0.011360931 -0.020723350 18 6 -0.004886373 -0.015709413 -0.030804131 19 8 -0.001205909 -0.001126553 -0.003198903 20 8 0.001565676 0.001510462 0.004119851 21 8 0.001584739 0.002091999 0.005048234 22 1 -0.001716545 -0.006116215 0.010564771 23 1 0.008429946 -0.004942417 0.005740237 ------------------------------------------------------------------- Cartesian Forces: Max 0.051287159 RMS 0.015005503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016309356 RMS 0.004324613 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 --- -0.10134 -0.02623 -0.00148 -0.00105 0.00165 Eigenvalues --- 0.00321 0.00899 0.01118 0.01253 0.01462 Eigenvalues --- 0.01632 0.01853 0.02272 0.02308 0.02611 Eigenvalues --- 0.02940 0.03299 0.03358 0.03914 0.04194 Eigenvalues --- 0.04267 0.04506 0.04630 0.04864 0.05018 Eigenvalues --- 0.05549 0.06730 0.07282 0.07383 0.08269 Eigenvalues --- 0.08763 0.09310 0.09745 0.11740 0.12305 Eigenvalues --- 0.15293 0.15855 0.17754 0.18772 0.18930 Eigenvalues --- 0.19348 0.21570 0.23412 0.25238 0.26607 Eigenvalues --- 0.27169 0.28559 0.33240 0.33746 0.35454 Eigenvalues --- 0.35822 0.36214 0.36585 0.36993 0.37755 Eigenvalues --- 0.37851 0.37911 0.38088 0.38280 0.38372 Eigenvalues --- 0.64613 1.03191 1.043051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00527 0.00044 0.00195 -0.00324 0.47818 R6 R7 R8 R9 R10 1 0.00034 -0.10724 0.09160 0.00028 0.51372 R11 R12 R13 R14 R15 1 0.00422 -0.12034 0.06482 0.00084 -0.00285 R16 R17 R18 R19 R20 1 -0.09150 0.00784 -0.02703 0.01692 -0.03533 R21 R22 R23 R24 R25 1 0.00053 0.19901 0.00044 -0.01246 -0.00249 R26 R27 A1 A2 A3 1 -0.00464 -0.00209 0.01906 0.01084 -0.03115 A4 A5 A6 A7 A8 1 0.01193 -0.01657 0.00114 -0.02718 0.00924 A9 A10 A11 A12 A13 1 0.04870 -0.08954 -0.04413 -0.01815 -0.00158 A14 A15 A16 A17 A18 1 -0.03481 0.03035 -0.03925 0.00330 0.04964 A19 A20 A21 A22 A23 1 -0.10099 0.01570 -0.02860 -0.01672 0.02367 A24 A25 A26 A27 A28 1 0.02338 0.00422 0.01080 -0.01883 0.01412 A29 A30 A31 A32 A33 1 -0.01231 -0.00100 -0.04298 0.03965 0.00885 A34 A35 A36 A37 A38 1 0.04408 0.10422 0.01007 -0.00511 0.00115 A39 A40 A41 A42 A43 1 0.07544 0.09506 0.05152 0.00117 -0.02778 A44 A45 A46 A47 A48 1 -0.01300 0.03540 -0.01533 0.00931 -0.01553 A49 A50 A51 A52 A53 1 0.00630 0.00702 -0.00950 0.00292 -0.02820 D1 D2 D3 D4 D5 1 -0.04891 0.01292 -0.06610 -0.09174 -0.00920 D6 D7 D8 D9 D10 1 0.05263 -0.02639 -0.05203 -0.02011 0.04172 D11 D12 D13 D14 D15 1 -0.03731 -0.06295 0.00332 0.03447 0.02760 D16 D17 D18 D19 D20 1 -0.03624 -0.00509 -0.01195 -0.03409 -0.00294 D21 D22 D23 D24 D25 1 -0.00981 0.00594 -0.02620 -0.00492 -0.03705 D26 D27 D28 D29 D30 1 -0.02959 -0.06173 0.08502 0.09358 0.06346 D31 D32 D33 D34 D35 1 0.07203 -0.00377 0.00480 0.01885 0.02742 D36 D37 D38 D39 D40 1 0.01593 -0.01313 -0.01206 0.01289 -0.01617 D41 D42 D43 D44 D45 1 -0.01511 0.05332 0.02426 0.02532 0.06891 D46 D47 D48 D49 D50 1 0.03984 0.04091 -0.00979 0.01769 -0.00175 D51 D52 D53 D54 D55 1 0.02572 0.02427 0.05175 -0.10427 -0.05972 D56 D57 D58 D59 D60 1 -0.05983 -0.01529 -0.05198 -0.00743 -0.01047 D61 D62 D63 D64 D65 1 0.03408 0.00280 -0.01447 -0.20367 0.02938 D66 D67 D68 D69 D70 1 0.01211 -0.17709 0.20250 0.18523 -0.00397 D71 D72 D73 D74 D75 1 0.03053 0.04320 0.00110 0.01376 -0.12700 D76 D77 D78 D79 D80 1 -0.11433 -0.05001 -0.05290 -0.02171 -0.02460 D81 D82 D83 D84 D85 1 0.14964 0.14675 -0.01193 -0.03611 0.05335 D86 D87 D88 D89 D90 1 0.02916 0.02112 0.02311 -0.01449 -0.02523 RFO step: Lambda0=2.704928748D-04 Lambda=-5.02038459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02310274 RMS(Int)= 0.00051740 Iteration 2 RMS(Cart)= 0.00050389 RMS(Int)= 0.00022247 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00022247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89493 -0.00074 0.00000 -0.00053 -0.00060 2.89433 R2 2.94534 0.00014 0.00000 -0.00079 -0.00085 2.94448 R3 2.04036 -0.00014 0.00000 -0.00021 -0.00021 2.04014 R4 2.04902 0.00012 0.00000 0.00030 0.00030 2.04933 R5 4.27335 -0.00602 0.00000 -0.00826 -0.00832 4.26503 R6 2.03069 -0.00027 0.00000 -0.00041 -0.00041 2.03028 R7 2.66710 -0.00311 0.00000 -0.01225 -0.01211 2.65498 R8 3.82763 0.00495 0.00000 0.03329 0.03356 3.86120 R9 2.90494 -0.00072 0.00000 -0.00145 -0.00143 2.90351 R10 4.48055 -0.00922 0.00000 -0.02104 -0.02134 4.45921 R11 2.03150 -0.00025 0.00000 -0.00054 -0.00054 2.03096 R12 2.66186 -0.00298 0.00000 -0.01131 -0.01143 2.65043 R13 3.93949 0.00456 0.00000 0.03513 0.03527 3.97476 R14 2.04128 -0.00011 0.00000 -0.00007 -0.00007 2.04121 R15 2.04880 0.00017 0.00000 0.00023 0.00023 2.04903 R16 2.58930 0.00460 0.00000 -0.00067 -0.00037 2.58894 R17 2.82363 0.00006 0.00000 0.00087 0.00101 2.82464 R18 1.99946 0.00019 0.00000 0.00015 0.00010 1.99957 R19 2.81740 -0.00020 0.00000 0.00139 0.00143 2.81883 R20 1.99027 -0.00030 0.00000 0.00026 0.00039 1.99066 R21 2.03278 -0.00019 0.00000 -0.00090 -0.00090 2.03187 R22 2.67055 -0.00755 0.00000 -0.00294 -0.00292 2.66763 R23 2.03214 -0.00021 0.00000 -0.00091 -0.00091 2.03123 R24 2.65073 0.00072 0.00000 0.00100 0.00073 2.65146 R25 2.24578 0.00025 0.00000 -0.00014 -0.00014 2.24564 R26 2.65112 0.00064 0.00000 0.00105 0.00087 2.65199 R27 2.24546 0.00020 0.00000 -0.00014 -0.00014 2.24531 A1 1.96229 0.00039 0.00000 0.00216 0.00202 1.96431 A2 1.94044 0.00021 0.00000 0.00066 0.00068 1.94112 A3 1.82991 -0.00047 0.00000 -0.00031 -0.00025 1.82966 A4 1.95643 0.00043 0.00000 -0.00031 -0.00021 1.95622 A5 1.88574 -0.00060 0.00000 -0.00129 -0.00132 1.88443 A6 1.88192 -0.00008 0.00000 -0.00113 -0.00115 1.88077 A7 1.77804 -0.00415 0.00000 -0.02037 -0.02013 1.75791 A8 1.99815 0.00046 0.00000 0.00132 0.00127 1.99941 A9 2.00537 0.00109 0.00000 0.00992 0.00966 2.01503 A10 2.26461 -0.00340 0.00000 -0.01942 -0.01934 2.24526 A11 1.70629 0.00120 0.00000 0.00604 0.00598 1.71227 A12 1.81498 -0.00344 0.00000 -0.01479 -0.01477 1.80020 A13 2.08633 0.00249 0.00000 0.00705 0.00685 2.09317 A14 1.48848 -0.00025 0.00000 0.00102 0.00090 1.48938 A15 1.55024 -0.00181 0.00000 -0.00817 -0.00802 1.54223 A16 1.74025 -0.00211 0.00000 -0.01140 -0.01132 1.72892 A17 2.00162 0.00061 0.00000 0.00172 0.00151 2.00313 A18 1.98311 0.00093 0.00000 0.01010 0.00997 1.99308 A19 2.18649 -0.00066 0.00000 -0.00601 -0.00620 2.18029 A20 1.86452 -0.00191 0.00000 -0.00818 -0.00826 1.85626 A21 1.72932 -0.00242 0.00000 -0.00892 -0.00875 1.72057 A22 2.07976 0.00278 0.00000 0.00759 0.00744 2.08720 A23 1.70868 -0.00308 0.00000 -0.01436 -0.01430 1.69438 A24 1.43607 -0.00175 0.00000 -0.00500 -0.00475 1.43132 A25 1.96652 0.00059 0.00000 0.00317 0.00312 1.96964 A26 1.95590 0.00055 0.00000 0.00032 0.00033 1.95622 A27 1.87760 -0.00066 0.00000 -0.00137 -0.00135 1.87625 A28 1.93480 0.00010 0.00000 0.00074 0.00077 1.93557 A29 1.84197 -0.00062 0.00000 -0.00226 -0.00227 1.83970 A30 1.88038 -0.00010 0.00000 -0.00104 -0.00105 1.87933 A31 1.80256 0.00194 0.00000 0.01140 0.01126 1.81382 A32 2.57102 -0.00260 0.00000 -0.02072 -0.02134 2.54969 A33 1.89087 -0.00049 0.00000 0.00073 0.00041 1.89128 A34 2.02028 0.00165 0.00000 0.00985 0.00978 2.03007 A35 1.88774 -0.00199 0.00000 0.00053 0.00105 1.88880 A36 1.93424 -0.00145 0.00000 -0.00610 -0.00613 1.92811 A37 2.41106 -0.00053 0.00000 -0.00624 -0.00742 2.40365 A38 1.89877 -0.00010 0.00000 -0.00076 -0.00076 1.89801 A39 2.02545 0.00106 0.00000 0.00926 0.00914 2.03459 A40 1.94126 -0.00107 0.00000 0.00233 0.00246 1.94372 A41 2.09240 0.00202 0.00000 0.00778 0.00712 2.09952 A42 2.05961 0.00264 0.00000 0.00529 0.00509 2.06470 A43 2.01976 0.00037 0.00000 0.01212 0.01150 2.03126 A44 2.05786 0.00271 0.00000 0.00607 0.00608 2.06394 A45 2.06830 0.00214 0.00000 0.01092 0.01017 2.07847 A46 2.02516 0.00067 0.00000 0.01169 0.01083 2.03600 A47 1.84037 -0.00046 0.00000 0.00067 0.00081 1.84118 A48 2.30771 0.00047 0.00000 -0.00063 -0.00070 2.30701 A49 2.13461 -0.00002 0.00000 -0.00002 -0.00008 2.13452 A50 1.84299 -0.00030 0.00000 0.00006 0.00033 1.84332 A51 2.30493 0.00027 0.00000 -0.00041 -0.00055 2.30438 A52 2.13452 -0.00001 0.00000 0.00032 0.00017 2.13469 A53 1.94857 0.00126 0.00000 -0.00116 -0.00126 1.94731 D1 -1.23534 -0.00011 0.00000 0.00140 0.00136 -1.23398 D2 -3.05616 0.00053 0.00000 0.00470 0.00459 -3.05157 D3 0.71442 -0.00613 0.00000 -0.02380 -0.02384 0.69058 D4 -1.22101 -0.00176 0.00000 -0.00604 -0.00618 -1.22719 D5 0.97441 0.00094 0.00000 0.00321 0.00322 0.97763 D6 -0.84641 0.00158 0.00000 0.00651 0.00646 -0.83996 D7 2.92417 -0.00508 0.00000 -0.02199 -0.02198 2.90219 D8 0.98874 -0.00070 0.00000 -0.00423 -0.00432 0.98442 D9 3.00342 0.00069 0.00000 0.00203 0.00205 3.00548 D10 1.18260 0.00133 0.00000 0.00532 0.00529 1.18789 D11 -1.33000 -0.00533 0.00000 -0.02318 -0.02315 -1.35315 D12 3.01775 -0.00095 0.00000 -0.00541 -0.00549 3.01227 D13 0.01231 0.00019 0.00000 0.00055 0.00053 0.01284 D14 2.20881 0.00123 0.00000 0.00435 0.00435 2.21315 D15 -2.01060 0.00102 0.00000 0.00239 0.00240 -2.00820 D16 -2.18883 -0.00076 0.00000 -0.00182 -0.00185 -2.19067 D17 0.00767 0.00029 0.00000 0.00198 0.00197 0.00965 D18 2.07145 0.00007 0.00000 0.00002 0.00002 2.07148 D19 2.02320 -0.00054 0.00000 0.00058 0.00054 2.02374 D20 -2.06349 0.00051 0.00000 0.00438 0.00436 -2.05913 D21 0.00029 0.00029 0.00000 0.00243 0.00241 0.00270 D22 1.15611 0.00142 0.00000 0.00487 0.00489 1.16100 D23 -1.72508 0.00896 0.00000 0.06080 0.06055 -1.66453 D24 -3.08266 0.00119 0.00000 0.00279 0.00278 -3.07988 D25 0.31933 0.00874 0.00000 0.05872 0.05844 0.37778 D26 -0.93341 0.00322 0.00000 0.00794 0.00764 -0.92577 D27 2.46859 0.01077 0.00000 0.06387 0.06330 2.53189 D28 -0.74089 0.00560 0.00000 0.02353 0.02353 -0.71736 D29 1.85120 0.01631 0.00000 0.08175 0.08182 1.93302 D30 1.18687 -0.00087 0.00000 -0.00499 -0.00485 1.18203 D31 -2.50423 0.00984 0.00000 0.05323 0.05344 -2.45078 D32 3.06360 -0.00061 0.00000 -0.00440 -0.00449 3.05911 D33 -0.62750 0.01010 0.00000 0.05382 0.05380 -0.57370 D34 1.59918 0.00092 0.00000 -0.00033 -0.00031 1.59887 D35 -2.09192 0.01162 0.00000 0.05789 0.05798 -2.03394 D36 1.07525 0.00217 0.00000 0.00983 0.00987 1.08513 D37 -1.13259 0.00090 0.00000 0.00632 0.00636 -1.12623 D38 3.11940 0.00131 0.00000 0.00846 0.00849 3.12789 D39 3.05965 -0.00104 0.00000 -0.00563 -0.00565 3.05399 D40 0.85181 -0.00232 0.00000 -0.00913 -0.00917 0.84264 D41 -1.17940 -0.00190 0.00000 -0.00700 -0.00703 -1.18643 D42 -0.74784 0.00568 0.00000 0.02262 0.02259 -0.72525 D43 -2.95568 0.00441 0.00000 0.01912 0.01908 -2.93660 D44 1.29630 0.00482 0.00000 0.02126 0.02122 1.31752 D45 0.95316 0.00371 0.00000 0.02052 0.02055 0.97370 D46 -1.25468 0.00243 0.00000 0.01701 0.01703 -1.23765 D47 2.99730 0.00285 0.00000 0.01915 0.01917 3.01647 D48 -1.01066 -0.00003 0.00000 -0.00119 -0.00133 -1.01200 D49 1.78585 -0.00900 0.00000 -0.05759 -0.05763 1.72821 D50 -3.09860 0.00094 0.00000 0.00500 0.00489 -3.09371 D51 -0.30209 -0.00804 0.00000 -0.05140 -0.05141 -0.35350 D52 1.01469 -0.00026 0.00000 0.00402 0.00392 1.01861 D53 -2.47198 -0.00924 0.00000 -0.05238 -0.05238 -2.52436 D54 -1.82642 -0.01566 0.00000 -0.08020 -0.08027 -1.90669 D55 0.80499 -0.00487 0.00000 -0.02326 -0.02336 0.78163 D56 2.62675 -0.01234 0.00000 -0.06579 -0.06588 2.56087 D57 -1.02502 -0.00155 0.00000 -0.00884 -0.00897 -1.03400 D58 0.61704 -0.00954 0.00000 -0.05292 -0.05291 0.56413 D59 -3.03474 0.00124 0.00000 0.00403 0.00400 -3.03074 D60 2.27113 -0.01429 0.00000 -0.07283 -0.07273 2.19839 D61 -1.38065 -0.00351 0.00000 -0.01589 -0.01583 -1.39647 D62 -0.06001 -0.00126 0.00000 -0.00455 -0.00435 -0.06436 D63 -2.96086 0.00501 0.00000 0.03562 0.03617 -2.92469 D64 1.11799 0.00572 0.00000 0.02586 0.02625 1.14423 D65 2.93455 -0.00603 0.00000 -0.04046 -0.04108 2.89347 D66 0.03370 0.00024 0.00000 -0.00029 -0.00056 0.03314 D67 -2.17064 0.00095 0.00000 -0.01004 -0.01048 -2.18112 D68 -1.22576 -0.00787 0.00000 -0.03244 -0.03259 -1.25835 D69 2.15658 -0.00160 0.00000 0.00773 0.00793 2.16451 D70 -0.04775 -0.00089 0.00000 -0.00203 -0.00199 -0.04975 D71 2.88706 -0.00713 0.00000 -0.05299 -0.05234 2.83472 D72 -0.29664 -0.00813 0.00000 -0.05397 -0.05359 -0.35023 D73 0.01263 0.00045 0.00000 0.00380 0.00400 0.01662 D74 3.11211 -0.00054 0.00000 0.00281 0.00275 3.11486 D75 -2.18981 0.00002 0.00000 -0.00921 -0.00910 -2.19891 D76 0.90967 -0.00097 0.00000 -0.01020 -0.01035 0.89933 D77 -2.86860 0.00823 0.00000 0.05297 0.05321 -2.81538 D78 0.30745 0.00867 0.00000 0.05220 0.05223 0.35968 D79 -0.06753 -0.00081 0.00000 -0.00336 -0.00312 -0.07065 D80 3.10852 -0.00036 0.00000 -0.00413 -0.00411 3.10441 D81 2.18456 -0.00030 0.00000 0.00995 0.01017 2.19473 D82 -0.92258 0.00014 0.00000 0.00918 0.00919 -0.91339 D83 -0.04430 -0.00051 0.00000 0.00005 0.00013 -0.04417 D84 -2.64980 -0.01139 0.00000 -0.05656 -0.05659 -2.70639 D85 2.60803 0.01028 0.00000 0.05350 0.05366 2.66169 D86 0.00253 -0.00060 0.00000 -0.00311 -0.00306 -0.00054 D87 0.07729 0.00120 0.00000 0.00593 0.00581 0.08310 D88 -3.09448 0.00083 0.00000 0.00659 0.00666 -3.08783 D89 -0.05781 -0.00105 0.00000 -0.00608 -0.00612 -0.06393 D90 3.12076 -0.00019 0.00000 -0.00519 -0.00500 3.11576 Item Value Threshold Converged? Maximum Force 0.016309 0.000450 NO RMS Force 0.004325 0.000300 NO Maximum Displacement 0.093678 0.001800 NO RMS Displacement 0.023268 0.001200 NO Predicted change in Energy=-1.583923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019283 -0.198654 0.021967 2 6 0 -0.106058 0.198690 1.498596 3 6 0 2.475525 0.144280 0.575510 4 6 0 1.446581 -0.219834 -0.505897 5 1 0 -0.530558 -1.131477 -0.162340 6 1 0 -0.554297 0.582038 -0.507491 7 1 0 1.696091 -1.160795 -0.973968 8 1 0 1.533272 0.555638 -1.258781 9 6 0 0.768912 -1.636151 2.479225 10 6 0 2.078998 -1.631095 2.078521 11 1 0 3.501709 0.057205 0.268227 12 1 0 -1.092712 0.139580 1.919675 13 6 0 2.088163 1.208922 1.402327 14 1 0 2.580152 2.161910 1.325756 15 6 0 0.767442 1.223053 1.900572 16 1 0 0.361348 2.183030 2.163059 17 6 0 2.687422 -2.951605 2.411887 18 6 0 0.481967 -2.948630 3.134428 19 8 0 1.690999 -3.660327 3.100021 20 8 0 3.770782 -3.401673 2.222351 21 8 0 -0.497097 -3.384432 3.647511 22 1 0 0.478312 -0.864688 3.142568 23 1 0 2.675052 -0.835149 2.426185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531616 0.000000 3 C 2.578386 2.742192 0.000000 4 C 1.558154 2.569794 1.536472 0.000000 5 H 1.079597 2.169851 3.347912 2.204133 0.000000 6 H 1.084457 2.090994 3.247205 2.155577 1.748093 7 H 2.204565 3.348061 2.170627 1.080164 2.370141 8 H 2.149348 3.227684 2.102779 1.084300 2.882349 9 C 2.953940 2.256956 3.115541 3.372853 2.986835 10 C 3.268652 2.908419 2.359711 3.011781 3.475754 11 H 3.538854 3.814421 1.074737 2.213497 4.225817 12 H 2.206344 1.074379 3.813020 3.529956 2.503276 13 C 2.885826 2.417528 1.402547 2.468662 3.844913 14 H 3.745556 3.331640 2.155144 3.211330 4.768369 15 C 2.483817 1.404957 2.416006 2.886909 3.388838 16 H 3.225147 2.144197 3.338646 3.751641 4.145954 17 C 4.540562 4.308362 3.605785 4.185178 4.504986 18 C 4.183424 3.595462 4.482012 4.650674 3.898196 19 O 4.937880 4.548186 4.632891 4.989928 4.687579 20 O 5.428223 5.340068 4.118684 4.792634 5.416832 21 O 4.849955 4.196370 5.543057 5.571657 4.426273 22 H 3.229451 2.043258 3.405387 3.829448 3.465748 23 H 3.666719 3.108668 2.103353 3.238033 4.130884 6 7 8 9 10 6 H 0.000000 7 H 2.884323 0.000000 8 H 2.218801 1.747505 0.000000 9 C 3.948634 3.606960 4.400099 0.000000 10 C 4.303448 3.112152 4.027059 1.370006 0.000000 11 H 4.162736 2.507355 2.540656 3.901814 2.855106 12 H 2.525232 4.223929 4.143849 2.632862 3.635969 13 C 3.320087 3.378766 2.795743 3.315807 2.919422 14 H 3.959994 4.136503 3.218058 4.363066 3.899320 15 C 2.820755 3.848130 3.318652 2.917172 3.146110 16 H 3.245522 4.775316 3.966207 3.853857 4.183900 17 C 5.614101 3.956481 5.206401 2.327151 1.491662 18 C 5.177165 4.642130 5.717117 1.494734 2.324080 19 O 6.004428 4.779652 6.066168 2.309312 2.304732 20 O 6.482923 4.420670 5.725822 3.492030 2.453113 21 O 5.744580 5.577876 6.611978 2.454416 3.488866 22 H 4.059831 4.303084 4.743642 1.058125 2.069245 23 H 4.587326 3.553231 4.100844 2.068281 1.053413 11 12 13 14 15 11 H 0.000000 12 H 4.882907 0.000000 13 C 2.147266 3.395454 0.000000 14 H 2.529312 4.234677 1.075221 0.000000 15 C 3.391161 2.152778 1.411649 2.120797 0.000000 16 H 4.239268 2.519764 2.123556 2.371627 1.074880 17 C 3.783025 4.907862 4.322997 5.228691 4.623368 18 C 5.135075 3.673184 4.781765 5.813027 4.359683 19 O 5.011764 4.856085 5.171992 6.151183 5.112636 20 O 3.981813 6.023758 4.976066 5.759768 5.523738 21 O 6.265372 3.969740 5.729165 6.754400 5.087217 22 H 4.272313 2.229829 3.149590 4.108385 2.446388 23 H 2.477185 3.924627 2.360286 3.194106 2.855073 16 17 18 19 20 16 H 0.000000 17 C 5.642429 0.000000 18 C 5.224178 2.320798 0.000000 19 O 6.065533 1.403094 1.403373 0.000000 20 O 6.543444 1.188341 3.442882 2.272158 0.000000 21 O 5.825561 3.443148 1.188169 2.272362 4.499575 22 H 3.203389 3.125585 2.083961 3.047626 4.257165 23 H 3.812068 2.116540 3.126984 3.066602 2.798074 21 22 23 21 O 0.000000 22 H 2.748728 0.000000 23 H 4.248883 2.310788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.988128 -0.852756 1.265281 2 6 0 1.592055 -1.384357 -0.115434 3 6 0 1.753083 1.352325 -0.050183 4 6 0 2.089770 0.701682 1.300391 5 1 0 1.332525 -1.234086 2.033593 6 1 0 2.978313 -1.256927 1.444792 7 1 0 1.494316 1.129769 2.093442 8 1 0 3.126063 0.956435 1.492502 9 6 0 -0.563740 -0.723992 -0.216998 10 6 0 -0.488210 0.643382 -0.255709 11 1 0 1.730867 2.426778 -0.039312 12 1 0 1.427528 -2.445323 -0.155076 13 6 0 2.287271 0.681900 -1.160278 14 1 0 3.093790 1.118806 -1.721295 15 6 0 2.180014 -0.724865 -1.207808 16 1 0 2.911224 -1.244473 -1.800013 17 6 0 -1.849589 1.205615 -0.019919 18 6 0 -1.991114 -1.110776 0.000333 19 8 0 -2.704933 0.096117 0.058020 20 8 0 -2.248199 2.321887 0.064953 21 8 0 -2.525823 -2.169101 0.076352 22 1 0 -0.208081 -1.237774 -1.070909 23 1 0 -0.040916 1.066621 -1.110388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2765156 0.6140201 0.4925813 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.4609643234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.446380859 A.U. after 15 cycles Convg = 0.4212D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004356164 -0.009507115 0.003781401 2 6 -0.009814952 0.001990244 -0.009456704 3 6 -0.003821061 0.004144983 -0.009104407 4 6 -0.000751834 -0.010739869 0.005416842 5 1 0.001233542 -0.000586557 0.000169658 6 1 -0.001687361 -0.001060855 -0.000097621 7 1 -0.001680385 -0.000826092 0.000952339 8 1 0.002533852 -0.001256658 -0.001208316 9 6 -0.002596884 0.029865071 0.034682411 10 6 0.027499220 0.025665990 0.025632695 11 1 0.000189050 0.000024164 0.001326355 12 1 -0.000089146 0.003790792 -0.000192615 13 6 -0.040709136 0.004459880 -0.027236392 14 1 0.019902876 -0.008522452 0.023965774 15 6 0.012734826 0.004249907 -0.047835130 16 1 0.000414164 -0.008147103 0.029806383 17 6 -0.012560365 -0.010791809 -0.020143720 18 6 -0.003277980 -0.014657566 -0.030328487 19 8 -0.001363107 -0.001340625 -0.003731175 20 8 0.001610230 0.001485668 0.004132102 21 8 0.001466170 0.001926757 0.004889079 22 1 -0.001640278 -0.005534796 0.009421484 23 1 0.008052395 -0.004631959 0.005158043 ------------------------------------------------------------------- Cartesian Forces: Max 0.047835130 RMS 0.014141040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015017993 RMS 0.004045234 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 --- -0.10097 -0.02555 -0.00140 -0.00103 0.00162 Eigenvalues --- 0.00313 0.00890 0.01119 0.01252 0.01447 Eigenvalues --- 0.01629 0.01852 0.02261 0.02299 0.02609 Eigenvalues --- 0.02936 0.03291 0.03354 0.03905 0.04192 Eigenvalues --- 0.04260 0.04474 0.04603 0.04757 0.05001 Eigenvalues --- 0.05535 0.06666 0.07274 0.07374 0.08244 Eigenvalues --- 0.08695 0.09208 0.09666 0.11733 0.12165 Eigenvalues --- 0.15196 0.15817 0.17686 0.18556 0.18894 Eigenvalues --- 0.19302 0.21524 0.23406 0.25217 0.26579 Eigenvalues --- 0.27160 0.28498 0.33158 0.33625 0.35385 Eigenvalues --- 0.35749 0.36168 0.36585 0.36993 0.37754 Eigenvalues --- 0.37851 0.37911 0.38088 0.38280 0.38371 Eigenvalues --- 0.64533 1.03191 1.043021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00564 0.00082 0.00196 -0.00325 0.47845 R6 R7 R8 R9 R10 1 0.00035 -0.10691 0.08916 0.00014 0.51682 R11 R12 R13 R14 R15 1 0.00423 -0.11906 0.06356 0.00085 -0.00284 R16 R17 R18 R19 R20 1 -0.09242 0.00748 -0.02763 0.01696 -0.03705 R21 R22 R23 R24 R25 1 0.00060 0.19875 0.00048 -0.01229 -0.00248 R26 R27 A1 A2 A3 1 -0.00457 -0.00207 0.01857 0.01090 -0.03104 A4 A5 A6 A7 A8 1 0.01205 -0.01644 0.00113 -0.02715 0.00788 A9 A10 A11 A12 A13 1 0.04738 -0.08791 -0.04538 -0.01494 -0.00235 A14 A15 A16 A17 A18 1 -0.03435 0.02972 -0.03940 0.00277 0.04854 A19 A20 A21 A22 A23 1 -0.09964 0.01553 -0.02651 -0.01766 0.02293 A24 A25 A26 A27 A28 1 0.02320 0.00312 0.01116 -0.01866 0.01434 A29 A30 A31 A32 A33 1 -0.01192 -0.00111 -0.04330 0.04113 0.00954 A34 A35 A36 A37 A38 1 0.04467 0.10070 0.00866 -0.00146 0.00089 A39 A40 A41 A42 A43 1 0.07547 0.09295 0.05070 0.00068 -0.03042 A44 A45 A46 A47 A48 1 -0.01398 0.03537 -0.01625 0.00919 -0.01545 A49 A50 A51 A52 A53 1 0.00631 0.00659 -0.00925 0.00315 -0.02822 D1 D2 D3 D4 D5 1 -0.05068 0.01280 -0.06594 -0.08926 -0.01095 D6 D7 D8 D9 D10 1 0.05253 -0.02621 -0.04953 -0.02178 0.04170 D11 D12 D13 D14 D15 1 -0.03705 -0.06037 0.00338 0.03443 0.02775 D16 D17 D18 D19 D20 1 -0.03614 -0.00509 -0.01176 -0.03415 -0.00310 D21 D22 D23 D24 D25 1 -0.00977 0.00679 -0.02684 -0.00484 -0.03847 D26 D27 D28 D29 D30 1 -0.02917 -0.06281 0.08478 0.09133 0.06340 D31 D32 D33 D34 D35 1 0.06995 -0.00355 0.00300 0.01869 0.02524 D36 D37 D38 D39 D40 1 0.01669 -0.01238 -0.01148 0.01337 -0.01570 D41 D42 D43 D44 D45 1 -0.01480 0.05310 0.02404 0.02493 0.06695 D46 D47 D48 D49 D50 1 0.03789 0.03878 -0.01028 0.01996 -0.00194 D51 D52 D53 D54 D55 1 0.02830 0.02388 0.05412 -0.10202 -0.05908 D56 D57 D58 D59 D60 1 -0.05728 -0.01434 -0.05049 -0.00755 -0.00917 D61 D62 D63 D64 D65 1 0.03377 0.00281 -0.01722 -0.20609 0.03271 D66 D67 D68 D69 D70 1 0.01267 -0.17619 0.20439 0.18436 -0.00451 D71 D72 D73 D74 D75 1 0.03058 0.04426 0.00076 0.01444 -0.12787 D76 D77 D78 D79 D80 1 -0.11419 -0.05339 -0.05560 -0.02230 -0.02451 D81 D82 D83 D84 D85 1 0.14938 0.14717 -0.01206 -0.03290 0.04979 D86 D87 D88 D89 D90 1 0.02896 0.02137 0.02278 -0.01438 -0.02601 RFO step: Lambda0=2.013352540D-04 Lambda=-4.75960515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.02312933 RMS(Int)= 0.00053695 Iteration 2 RMS(Cart)= 0.00053554 RMS(Int)= 0.00024217 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00024217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89433 -0.00058 0.00000 -0.00052 -0.00058 2.89376 R2 2.94448 0.00002 0.00000 -0.00043 -0.00050 2.94399 R3 2.04014 -0.00011 0.00000 -0.00011 -0.00011 2.04003 R4 2.04933 0.00012 0.00000 0.00029 0.00029 2.04962 R5 4.26503 -0.00499 0.00000 -0.00596 -0.00606 4.25897 R6 2.03028 -0.00020 0.00000 -0.00032 -0.00032 2.02996 R7 2.65498 -0.00250 0.00000 -0.01041 -0.01030 2.64468 R8 3.86120 0.00505 0.00000 0.03524 0.03559 3.89679 R9 2.90351 -0.00065 0.00000 -0.00164 -0.00163 2.90188 R10 4.45921 -0.00796 0.00000 -0.01846 -0.01880 4.44041 R11 2.03096 -0.00020 0.00000 -0.00047 -0.00047 2.03048 R12 2.65043 -0.00227 0.00000 -0.00870 -0.00884 2.64159 R13 3.97476 0.00479 0.00000 0.03632 0.03651 4.01127 R14 2.04121 -0.00008 0.00000 0.00000 0.00000 2.04121 R15 2.04903 0.00014 0.00000 0.00024 0.00024 2.04927 R16 2.58894 0.00271 0.00000 -0.00196 -0.00151 2.58742 R17 2.82464 0.00004 0.00000 0.00055 0.00072 2.82536 R18 1.99957 0.00020 0.00000 0.00014 0.00008 1.99965 R19 2.81883 -0.00016 0.00000 0.00107 0.00113 2.81996 R20 1.99066 -0.00015 0.00000 0.00056 0.00068 1.99135 R21 2.03187 -0.00015 0.00000 -0.00075 -0.00075 2.03113 R22 2.66763 -0.00607 0.00000 -0.00367 -0.00371 2.66392 R23 2.03123 -0.00015 0.00000 -0.00076 -0.00076 2.03046 R24 2.65146 0.00053 0.00000 0.00104 0.00071 2.65217 R25 2.24564 0.00025 0.00000 -0.00013 -0.00013 2.24551 R26 2.65199 0.00045 0.00000 0.00097 0.00073 2.65272 R27 2.24531 0.00020 0.00000 -0.00013 -0.00013 2.24518 A1 1.96431 0.00029 0.00000 0.00185 0.00172 1.96604 A2 1.94112 0.00017 0.00000 0.00041 0.00043 1.94155 A3 1.82966 -0.00028 0.00000 0.00035 0.00041 1.83007 A4 1.95622 0.00028 0.00000 -0.00050 -0.00039 1.95583 A5 1.88443 -0.00043 0.00000 -0.00103 -0.00107 1.88336 A6 1.88077 -0.00012 0.00000 -0.00124 -0.00127 1.87950 A7 1.75791 -0.00369 0.00000 -0.01804 -0.01781 1.74009 A8 1.99941 0.00033 0.00000 0.00122 0.00120 2.00062 A9 2.01503 0.00105 0.00000 0.00845 0.00825 2.02328 A10 2.24526 -0.00313 0.00000 -0.01769 -0.01762 2.22764 A11 1.71227 0.00114 0.00000 0.00568 0.00561 1.71789 A12 1.80020 -0.00302 0.00000 -0.01388 -0.01386 1.78635 A13 2.09317 0.00198 0.00000 0.00611 0.00590 2.09907 A14 1.48938 -0.00014 0.00000 0.00077 0.00065 1.49003 A15 1.54223 -0.00156 0.00000 -0.00716 -0.00701 1.53522 A16 1.72892 -0.00187 0.00000 -0.01003 -0.00996 1.71896 A17 2.00313 0.00040 0.00000 0.00146 0.00129 2.00442 A18 1.99308 0.00099 0.00000 0.00892 0.00883 2.00191 A19 2.18029 -0.00066 0.00000 -0.00544 -0.00563 2.17466 A20 1.85626 -0.00176 0.00000 -0.00792 -0.00800 1.84826 A21 1.72057 -0.00204 0.00000 -0.00825 -0.00810 1.71246 A22 2.08720 0.00227 0.00000 0.00676 0.00661 2.09381 A23 1.69438 -0.00280 0.00000 -0.01436 -0.01431 1.68006 A24 1.43132 -0.00139 0.00000 -0.00355 -0.00332 1.42799 A25 1.96964 0.00043 0.00000 0.00277 0.00272 1.97236 A26 1.95622 0.00041 0.00000 0.00008 0.00009 1.95632 A27 1.87625 -0.00044 0.00000 -0.00101 -0.00100 1.87525 A28 1.93557 0.00011 0.00000 0.00060 0.00063 1.93621 A29 1.83970 -0.00048 0.00000 -0.00168 -0.00169 1.83801 A30 1.87933 -0.00014 0.00000 -0.00113 -0.00114 1.87819 A31 1.81382 0.00186 0.00000 0.01082 0.01064 1.82446 A32 2.54969 -0.00310 0.00000 -0.02345 -0.02420 2.52549 A33 1.89128 -0.00028 0.00000 0.00097 0.00055 1.89183 A34 2.03007 0.00153 0.00000 0.01025 0.01015 2.04022 A35 1.88880 -0.00134 0.00000 0.00346 0.00407 1.89286 A36 1.92811 -0.00123 0.00000 -0.00587 -0.00588 1.92223 A37 2.40365 -0.00123 0.00000 -0.00964 -0.01096 2.39268 A38 1.89801 0.00002 0.00000 -0.00058 -0.00059 1.89742 A39 2.03459 0.00103 0.00000 0.00952 0.00938 2.04397 A40 1.94372 -0.00070 0.00000 0.00404 0.00422 1.94795 A41 2.09952 0.00145 0.00000 0.00532 0.00472 2.10423 A42 2.06470 0.00205 0.00000 0.00466 0.00448 2.06917 A43 2.03126 0.00060 0.00000 0.01124 0.01070 2.04195 A44 2.06394 0.00215 0.00000 0.00557 0.00559 2.06953 A45 2.07847 0.00169 0.00000 0.00864 0.00792 2.08639 A46 2.03600 0.00074 0.00000 0.01059 0.00979 2.04579 A47 1.84118 -0.00037 0.00000 0.00063 0.00082 1.84200 A48 2.30701 0.00031 0.00000 -0.00066 -0.00075 2.30625 A49 2.13452 0.00005 0.00000 0.00008 -0.00001 2.13452 A50 1.84332 -0.00025 0.00000 -0.00001 0.00033 1.84366 A51 2.30438 0.00016 0.00000 -0.00045 -0.00062 2.30376 A52 2.13469 0.00006 0.00000 0.00047 0.00028 2.13497 A53 1.94731 0.00079 0.00000 -0.00143 -0.00154 1.94577 D1 -1.23398 0.00006 0.00000 0.00187 0.00180 -1.23218 D2 -3.05157 0.00057 0.00000 0.00436 0.00425 -3.04732 D3 0.69058 -0.00521 0.00000 -0.02160 -0.02162 0.66896 D4 -1.22719 -0.00144 0.00000 -0.00538 -0.00554 -1.23273 D5 0.97763 0.00081 0.00000 0.00301 0.00300 0.98063 D6 -0.83996 0.00132 0.00000 0.00550 0.00545 -0.83451 D7 2.90219 -0.00446 0.00000 -0.02046 -0.02043 2.88177 D8 0.98442 -0.00070 0.00000 -0.00424 -0.00434 0.98008 D9 3.00548 0.00060 0.00000 0.00194 0.00195 3.00743 D10 1.18789 0.00111 0.00000 0.00443 0.00440 1.19229 D11 -1.35315 -0.00468 0.00000 -0.02153 -0.02147 -1.37462 D12 3.01227 -0.00091 0.00000 -0.00531 -0.00539 3.00687 D13 0.01284 0.00014 0.00000 0.00054 0.00052 0.01336 D14 2.21315 0.00098 0.00000 0.00366 0.00366 2.21682 D15 -2.00820 0.00077 0.00000 0.00168 0.00169 -2.00651 D16 -2.19067 -0.00055 0.00000 -0.00111 -0.00114 -2.19182 D17 0.00965 0.00029 0.00000 0.00201 0.00200 0.01165 D18 2.07148 0.00007 0.00000 0.00003 0.00003 2.07151 D19 2.02374 -0.00030 0.00000 0.00137 0.00132 2.02506 D20 -2.05913 0.00054 0.00000 0.00449 0.00446 -2.05467 D21 0.00270 0.00033 0.00000 0.00251 0.00249 0.00520 D22 1.16100 0.00122 0.00000 0.00357 0.00358 1.16458 D23 -1.66453 0.00906 0.00000 0.06352 0.06319 -1.60134 D24 -3.07988 0.00095 0.00000 0.00185 0.00186 -3.07803 D25 0.37778 0.00879 0.00000 0.06180 0.06146 0.43924 D26 -0.92577 0.00253 0.00000 0.00605 0.00577 -0.92000 D27 2.53189 0.01036 0.00000 0.06599 0.06538 2.59726 D28 -0.71736 0.00481 0.00000 0.02086 0.02084 -0.69651 D29 1.93302 0.01502 0.00000 0.07793 0.07797 2.01099 D30 1.18203 -0.00089 0.00000 -0.00507 -0.00491 1.17711 D31 -2.45078 0.00933 0.00000 0.05200 0.05221 -2.39857 D32 3.05911 -0.00069 0.00000 -0.00488 -0.00495 3.05416 D33 -0.57370 0.00953 0.00000 0.05220 0.05218 -0.52152 D34 1.59887 0.00057 0.00000 -0.00103 -0.00100 1.59787 D35 -2.03394 0.01078 0.00000 0.05604 0.05612 -1.97782 D36 1.08513 0.00192 0.00000 0.00908 0.00914 1.09427 D37 -1.12623 0.00094 0.00000 0.00630 0.00634 -1.11988 D38 3.12789 0.00132 0.00000 0.00828 0.00832 3.13621 D39 3.05399 -0.00103 0.00000 -0.00527 -0.00528 3.04871 D40 0.84264 -0.00202 0.00000 -0.00805 -0.00808 0.83456 D41 -1.18643 -0.00164 0.00000 -0.00607 -0.00610 -1.19253 D42 -0.72525 0.00489 0.00000 0.02099 0.02097 -0.70428 D43 -2.93660 0.00391 0.00000 0.01821 0.01817 -2.91843 D44 1.31752 0.00429 0.00000 0.02019 0.02015 1.33766 D45 0.97370 0.00343 0.00000 0.02010 0.02014 0.99384 D46 -1.23765 0.00245 0.00000 0.01732 0.01734 -1.22031 D47 3.01647 0.00283 0.00000 0.01930 0.01932 3.03579 D48 -1.01200 -0.00015 0.00000 -0.00190 -0.00205 -1.01405 D49 1.72821 -0.00901 0.00000 -0.05998 -0.05995 1.66826 D50 -3.09371 0.00082 0.00000 0.00351 0.00339 -3.09032 D51 -0.35350 -0.00803 0.00000 -0.05457 -0.05450 -0.40801 D52 1.01861 -0.00009 0.00000 0.00283 0.00274 1.02135 D53 -2.52436 -0.00895 0.00000 -0.05525 -0.05515 -2.57952 D54 -1.90669 -0.01448 0.00000 -0.07672 -0.07676 -1.98345 D55 0.78163 -0.00436 0.00000 -0.02218 -0.02226 0.75936 D56 2.56087 -0.01161 0.00000 -0.06366 -0.06374 2.49713 D57 -1.03400 -0.00150 0.00000 -0.00912 -0.00924 -1.04324 D58 0.56413 -0.00901 0.00000 -0.05110 -0.05107 0.51306 D59 -3.03074 0.00111 0.00000 0.00344 0.00342 -3.02732 D60 2.19839 -0.01326 0.00000 -0.07037 -0.07026 2.12814 D61 -1.39647 -0.00314 0.00000 -0.01583 -0.01576 -1.41224 D62 -0.06436 -0.00104 0.00000 -0.00315 -0.00295 -0.06732 D63 -2.92469 0.00538 0.00000 0.03939 0.04010 -2.88459 D64 1.14423 0.00550 0.00000 0.02673 0.02718 1.17141 D65 2.89347 -0.00634 0.00000 -0.04377 -0.04452 2.84894 D66 0.03314 0.00009 0.00000 -0.00122 -0.00147 0.03167 D67 -2.18112 0.00021 0.00000 -0.01388 -0.01439 -2.19551 D68 -1.25835 -0.00724 0.00000 -0.03124 -0.03145 -1.28980 D69 2.16451 -0.00082 0.00000 0.01131 0.01160 2.17612 D70 -0.04975 -0.00070 0.00000 -0.00135 -0.00132 -0.05107 D71 2.83472 -0.00734 0.00000 -0.05640 -0.05568 2.77904 D72 -0.35023 -0.00808 0.00000 -0.05620 -0.05574 -0.40597 D73 0.01662 0.00051 0.00000 0.00427 0.00444 0.02106 D74 3.11486 -0.00023 0.00000 0.00447 0.00438 3.11924 D75 -2.19891 -0.00032 0.00000 -0.01141 -0.01134 -2.21025 D76 0.89933 -0.00107 0.00000 -0.01121 -0.01140 0.88793 D77 -2.81538 0.00831 0.00000 0.05589 0.05604 -2.75935 D78 0.35968 0.00852 0.00000 0.05398 0.05393 0.41360 D79 -0.07065 -0.00063 0.00000 -0.00230 -0.00208 -0.07273 D80 3.10441 -0.00042 0.00000 -0.00421 -0.00419 3.10022 D81 2.19473 0.00021 0.00000 0.01291 0.01317 2.20790 D82 -0.91339 0.00042 0.00000 0.01100 0.01107 -0.90233 D83 -0.04417 -0.00028 0.00000 0.00119 0.00127 -0.04290 D84 -2.70639 -0.01050 0.00000 -0.05400 -0.05405 -2.76044 D85 2.66169 0.00965 0.00000 0.05218 0.05236 2.71404 D86 -0.00054 -0.00057 0.00000 -0.00302 -0.00296 -0.00349 D87 0.08310 0.00103 0.00000 0.00514 0.00502 0.08812 D88 -3.08783 0.00086 0.00000 0.00679 0.00684 -3.08098 D89 -0.06393 -0.00098 0.00000 -0.00583 -0.00586 -0.06979 D90 3.11576 -0.00033 0.00000 -0.00598 -0.00578 3.10998 Item Value Threshold Converged? Maximum Force 0.015018 0.000450 NO RMS Force 0.004045 0.000300 NO Maximum Displacement 0.097382 0.001800 NO RMS Displacement 0.023372 0.001200 NO Predicted change in Energy=-1.495800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020423 -0.220936 0.031072 2 6 0 -0.113938 0.212449 1.496794 3 6 0 2.473711 0.152242 0.574472 4 6 0 1.445769 -0.244876 -0.494981 5 1 0 -0.525003 -1.161307 -0.131714 6 1 0 -0.559873 0.542129 -0.519482 7 1 0 1.701351 -1.194248 -0.942330 8 1 0 1.526992 0.513537 -1.265820 9 6 0 0.780189 -1.603676 2.487562 10 6 0 2.090861 -1.600862 2.091518 11 1 0 3.500140 0.059569 0.270539 12 1 0 -1.099823 0.152868 1.919173 13 6 0 2.081830 1.213214 1.395933 14 1 0 2.601410 2.153407 1.359522 15 6 0 0.762045 1.230230 1.890992 16 1 0 0.365807 2.179557 2.201269 17 6 0 2.684013 -2.937302 2.389736 18 6 0 0.476122 -2.931948 3.102873 19 8 0 1.678876 -3.654320 3.057048 20 8 0 3.762199 -3.394077 2.187576 21 8 0 -0.511048 -3.372316 3.595979 22 1 0 0.482655 -0.845574 3.163192 23 1 0 2.698861 -0.817924 2.448989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531309 0.000000 3 C 2.579776 2.747768 0.000000 4 C 1.557891 2.570798 1.535610 0.000000 5 H 1.079537 2.169843 3.349088 2.203577 0.000000 6 H 1.084612 2.091152 3.248288 2.154664 1.747362 7 H 2.204394 3.350134 2.170314 1.080161 2.369565 8 H 2.148458 3.227281 2.100829 1.084426 2.881317 9 C 2.930408 2.253751 3.100190 3.344383 2.959699 10 C 3.256863 2.915979 2.349762 2.990790 3.461028 11 H 3.539829 3.819507 1.074486 2.213402 4.225414 12 H 2.206753 1.074208 3.818163 3.530776 2.502720 13 C 2.887750 2.415182 1.397867 2.471064 3.842868 14 H 3.778397 3.340550 2.153432 3.244449 4.794327 15 C 2.485446 1.399506 2.413521 2.887263 3.386338 16 H 3.259033 2.143818 3.346600 3.783380 4.171058 17 C 4.500657 4.306601 3.589525 4.135698 4.450803 18 C 4.126996 3.579789 4.460426 4.594031 3.820990 19 O 4.881831 4.538775 4.613552 4.929052 4.608730 20 O 5.387723 5.339349 4.103497 4.741248 5.361387 21 O 4.783353 4.173106 5.519130 5.508717 4.334103 22 H 3.233178 2.062091 3.414881 3.830230 3.459981 23 H 3.687441 3.143276 2.122671 3.250475 4.143819 6 7 8 9 10 6 H 0.000000 7 H 2.882175 0.000000 8 H 2.216493 1.746876 0.000000 9 C 3.929702 3.574958 4.373577 0.000000 10 C 4.293731 3.085659 4.007537 1.369204 0.000000 11 H 4.164216 2.505743 2.541613 3.883260 2.838849 12 H 2.527866 4.224866 4.144203 2.634949 3.644961 13 C 3.331331 3.377589 2.807547 3.289498 2.898784 14 H 4.015044 4.161180 3.276578 4.324926 3.858888 15 C 2.833962 3.845530 3.326298 2.896074 3.133855 16 H 3.307649 4.800880 4.018044 3.816612 4.156853 17 C 5.576090 3.886711 5.158496 2.326516 1.492258 18 C 5.124836 4.569951 5.662258 1.495116 2.324222 19 O 5.950945 4.695475 6.006770 2.310215 2.306223 20 O 6.442219 4.345418 5.673760 3.491119 2.453205 21 O 5.679989 5.498630 6.549088 2.454377 3.488750 22 H 4.071201 4.296755 4.749102 1.058168 2.074915 23 H 4.613124 3.554953 4.116537 2.073692 1.053775 11 12 13 14 15 11 H 0.000000 12 H 4.887367 0.000000 13 C 2.146861 3.394265 0.000000 14 H 2.525422 4.244348 1.074826 0.000000 15 C 3.390204 2.151292 1.409683 2.125554 0.000000 16 H 4.248071 2.516967 2.127703 2.388962 1.074476 17 C 3.760092 4.907952 4.310111 5.194563 4.616387 18 C 5.110379 3.660715 4.761755 5.780740 4.344437 19 O 4.987445 4.848774 5.158931 6.120650 5.104811 20 O 3.958710 6.024294 4.967643 5.727799 5.520245 21 O 6.239072 3.947816 5.708792 6.724786 5.070619 22 H 4.276908 2.246933 3.149473 4.090994 2.450615 23 H 2.481469 3.956406 2.369637 3.166267 2.873596 16 17 18 19 20 16 H 0.000000 17 C 5.620662 0.000000 18 C 5.191583 2.320211 0.000000 19 O 6.040747 1.403468 1.403759 0.000000 20 O 6.526949 1.188274 3.442330 2.272431 0.000000 21 O 5.791147 3.442772 1.188100 2.272827 4.499412 22 H 3.176534 3.133614 2.087255 3.054712 4.266392 23 H 3.806495 2.120258 3.136436 3.074938 2.799212 21 22 23 21 O 0.000000 22 H 2.749395 0.000000 23 H 4.259580 2.328609 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.945044 -0.851701 1.277602 2 6 0 1.599911 -1.386551 -0.115139 3 6 0 1.745306 1.356377 -0.041392 4 6 0 2.037912 0.702918 1.317089 5 1 0 1.266185 -1.236411 2.023623 6 1 0 2.930699 -1.250249 1.492139 7 1 0 1.416018 1.127436 2.091544 8 1 0 3.066413 0.961486 1.543607 9 6 0 -0.547932 -0.718665 -0.256889 10 6 0 -0.480908 0.648379 -0.294554 11 1 0 1.712921 2.430293 -0.028163 12 1 0 1.438124 -2.447568 -0.159756 13 6 0 2.291292 0.687793 -1.140904 14 1 0 3.067440 1.144205 -1.727872 15 6 0 2.193090 -0.717544 -1.191794 16 1 0 2.897222 -1.237080 -1.815315 17 6 0 -1.840872 1.201939 -0.028278 18 6 0 -1.967919 -1.114699 -0.007563 19 8 0 -2.689106 0.087557 0.063223 20 8 0 -2.242891 2.315734 0.070902 21 8 0 -2.492951 -2.176710 0.082187 22 1 0 -0.200088 -1.238673 -1.110305 23 1 0 -0.044899 1.084436 -1.149067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2725570 0.6217626 0.4978539 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.9500386748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.461329144 A.U. after 15 cycles Convg = 0.3637D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003593350 -0.008063576 0.003561684 2 6 -0.007605031 0.000266665 -0.010272019 3 6 -0.005596218 0.002849737 -0.008818966 4 6 -0.000243719 -0.009655527 0.004831810 5 1 0.001191369 -0.000586305 0.000235869 6 1 -0.001607399 -0.001126711 -0.000206936 7 1 -0.001631351 -0.000840606 0.001007996 8 1 0.002432634 -0.001319340 -0.001229126 9 6 -0.002547514 0.027477910 0.035687633 10 6 0.026449012 0.023625421 0.025573876 11 1 0.000289186 0.000538334 0.001406788 12 1 -0.000039937 0.003921515 0.000031150 13 6 -0.035137657 0.005561833 -0.026508125 14 1 0.017640125 -0.009006392 0.022834640 15 6 0.009066453 0.006132792 -0.044128123 16 1 0.001189538 -0.008610706 0.027529760 17 6 -0.013207583 -0.010097451 -0.019595847 18 6 -0.001830462 -0.013447558 -0.029691019 19 8 -0.001526111 -0.001429627 -0.004274045 20 8 0.001685528 0.001426392 0.004174857 21 8 0.001337683 0.001734728 0.004772173 22 1 -0.001605748 -0.004975992 0.008476781 23 1 0.007703851 -0.004375535 0.004599192 ------------------------------------------------------------------- Cartesian Forces: Max 0.044128123 RMS 0.013325243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013767635 RMS 0.003809975 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 --- -0.10054 -0.02477 -0.00163 -0.00088 0.00155 Eigenvalues --- 0.00311 0.00881 0.01121 0.01257 0.01449 Eigenvalues --- 0.01624 0.01846 0.02240 0.02292 0.02604 Eigenvalues --- 0.02932 0.03280 0.03346 0.03890 0.04187 Eigenvalues --- 0.04251 0.04438 0.04573 0.04636 0.04989 Eigenvalues --- 0.05523 0.06586 0.07265 0.07365 0.08215 Eigenvalues --- 0.08619 0.09102 0.09587 0.11725 0.12025 Eigenvalues --- 0.15109 0.15772 0.17619 0.18317 0.18862 Eigenvalues --- 0.19271 0.21469 0.23400 0.25195 0.26550 Eigenvalues --- 0.27152 0.28436 0.33064 0.33478 0.35303 Eigenvalues --- 0.35678 0.36119 0.36584 0.36992 0.37754 Eigenvalues --- 0.37851 0.37910 0.38087 0.38279 0.38370 Eigenvalues --- 0.64435 1.03191 1.043001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00596 0.00109 0.00196 -0.00326 0.47828 R6 R7 R8 R9 R10 1 0.00035 -0.10661 0.08645 0.00013 0.51981 R11 R12 R13 R14 R15 1 0.00425 -0.11835 0.06224 0.00085 -0.00284 R16 R17 R18 R19 R20 1 -0.09327 0.00705 -0.02823 0.01698 -0.03877 R21 R22 R23 R24 R25 1 0.00066 0.19930 0.00053 -0.01207 -0.00246 R26 R27 A1 A2 A3 1 -0.00443 -0.00205 0.01810 0.01099 -0.03099 A4 A5 A6 A7 A8 1 0.01215 -0.01624 0.00114 -0.02715 0.00660 A9 A10 A11 A12 A13 1 0.04629 -0.08614 -0.04660 -0.01190 -0.00307 A14 A15 A16 A17 A18 1 -0.03377 0.02872 -0.03963 0.00214 0.04765 A19 A20 A21 A22 A23 1 -0.09838 0.01538 -0.02441 -0.01850 0.02249 A24 A25 A26 A27 A28 1 0.02289 0.00215 0.01144 -0.01844 0.01451 A29 A30 A31 A32 A33 1 -0.01157 -0.00119 -0.04341 0.04279 0.01030 A34 A35 A36 A37 A38 1 0.04491 0.09672 0.00721 0.00276 0.00061 A39 A40 A41 A42 A43 1 0.07532 0.09030 0.05017 0.00011 -0.03290 A44 A45 A46 A47 A48 1 -0.01503 0.03553 -0.01710 0.00903 -0.01534 A49 A50 A51 A52 A53 1 0.00634 0.00608 -0.00895 0.00339 -0.02817 D1 D2 D3 D4 D5 1 -0.05234 0.01274 -0.06566 -0.08665 -0.01264 D6 D7 D8 D9 D10 1 0.05244 -0.02597 -0.04695 -0.02341 0.04168 D11 D12 D13 D14 D15 1 -0.03673 -0.05772 0.00347 0.03435 0.02787 D16 D17 D18 D19 D20 1 -0.03597 -0.00509 -0.01157 -0.03418 -0.00330 D21 D22 D23 D24 D25 1 -0.00978 0.00752 -0.02794 -0.00489 -0.04034 D26 D27 D28 D29 D30 1 -0.02888 -0.06434 0.08447 0.08870 0.06334 D31 D32 D33 D34 D35 1 0.06757 -0.00334 0.00089 0.01861 0.02284 D36 D37 D38 D39 D40 1 0.01733 -0.01166 -0.01092 0.01367 -0.01531 D41 D42 D43 D44 D45 1 -0.01457 0.05264 0.02365 0.02439 0.06482 D46 D47 D48 D49 D50 1 0.03583 0.03658 -0.01084 0.02235 -0.00205 D51 D52 D53 D54 D55 1 0.03114 0.02351 0.05670 -0.09942 -0.05831 D56 D57 D58 D59 D60 1 -0.05444 -0.01334 -0.04882 -0.00772 -0.00747 D61 D62 D63 D64 D65 1 0.03364 0.00289 -0.02060 -0.20878 0.03657 D66 D67 D68 D69 D70 1 0.01308 -0.17510 0.20657 0.18308 -0.00510 D71 D72 D73 D74 D75 1 0.03097 0.04555 0.00061 0.01519 -0.12855 D76 D77 D78 D79 D80 1 -0.11397 -0.05681 -0.05845 -0.02279 -0.02443 D81 D82 D83 D84 D85 1 0.14916 0.14752 -0.01228 -0.02945 0.04600 D86 D87 D88 D89 D90 1 0.02882 0.02167 0.02262 -0.01441 -0.02684 RFO step: Lambda0=1.693870651D-04 Lambda=-4.53713306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02352628 RMS(Int)= 0.00058040 Iteration 2 RMS(Cart)= 0.00059371 RMS(Int)= 0.00027267 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00027267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 -0.00046 0.00000 -0.00053 -0.00059 2.89317 R2 2.94399 -0.00004 0.00000 -0.00049 -0.00055 2.94343 R3 2.04003 -0.00008 0.00000 -0.00003 -0.00003 2.04000 R4 2.04962 0.00011 0.00000 0.00025 0.00025 2.04987 R5 4.25897 -0.00426 0.00000 -0.00495 -0.00509 4.25388 R6 2.02996 -0.00017 0.00000 -0.00029 -0.00029 2.02967 R7 2.64468 -0.00204 0.00000 -0.00957 -0.00951 2.63517 R8 3.89679 0.00514 0.00000 0.03677 0.03720 3.93399 R9 2.90188 -0.00056 0.00000 -0.00130 -0.00129 2.90059 R10 4.44041 -0.00701 0.00000 -0.01567 -0.01605 4.42435 R11 2.03048 -0.00017 0.00000 -0.00037 -0.00037 2.03011 R12 2.64159 -0.00204 0.00000 -0.00965 -0.00983 2.63176 R13 4.01127 0.00495 0.00000 0.03786 0.03811 4.04937 R14 2.04121 -0.00006 0.00000 0.00003 0.00003 2.04124 R15 2.04927 0.00013 0.00000 0.00024 0.00024 2.04951 R16 2.58742 0.00155 0.00000 -0.00287 -0.00225 2.58517 R17 2.82536 -0.00004 0.00000 0.00008 0.00029 2.82565 R18 1.99965 0.00023 0.00000 0.00021 0.00014 1.99979 R19 2.81996 -0.00020 0.00000 0.00074 0.00082 2.82078 R20 1.99135 -0.00007 0.00000 0.00046 0.00057 1.99192 R21 2.03113 -0.00012 0.00000 -0.00064 -0.00064 2.03049 R22 2.66392 -0.00442 0.00000 0.00063 0.00051 2.66443 R23 2.03046 -0.00010 0.00000 -0.00061 -0.00061 2.02985 R24 2.65217 0.00042 0.00000 0.00097 0.00054 2.65271 R25 2.24551 0.00027 0.00000 -0.00011 -0.00011 2.24540 R26 2.65272 0.00034 0.00000 0.00092 0.00060 2.65332 R27 2.24518 0.00023 0.00000 -0.00010 -0.00010 2.24508 A1 1.96604 0.00024 0.00000 0.00168 0.00155 1.96759 A2 1.94155 0.00011 0.00000 0.00017 0.00018 1.94174 A3 1.83007 -0.00012 0.00000 0.00064 0.00070 1.83077 A4 1.95583 0.00016 0.00000 -0.00061 -0.00049 1.95534 A5 1.88336 -0.00030 0.00000 -0.00068 -0.00073 1.88263 A6 1.87950 -0.00014 0.00000 -0.00130 -0.00132 1.87819 A7 1.74009 -0.00323 0.00000 -0.01560 -0.01538 1.72472 A8 2.00062 0.00025 0.00000 0.00096 0.00096 2.00158 A9 2.02328 0.00099 0.00000 0.00782 0.00767 2.03095 A10 2.22764 -0.00282 0.00000 -0.01566 -0.01561 2.21203 A11 1.71789 0.00106 0.00000 0.00489 0.00480 1.72268 A12 1.78635 -0.00269 0.00000 -0.01349 -0.01343 1.77291 A13 2.09907 0.00156 0.00000 0.00521 0.00498 2.10405 A14 1.49003 -0.00009 0.00000 0.00024 0.00010 1.49013 A15 1.53522 -0.00137 0.00000 -0.00702 -0.00685 1.52836 A16 1.71896 -0.00164 0.00000 -0.00877 -0.00871 1.71025 A17 2.00442 0.00024 0.00000 0.00072 0.00057 2.00500 A18 2.00191 0.00103 0.00000 0.00851 0.00847 2.01037 A19 2.17466 -0.00065 0.00000 -0.00507 -0.00525 2.16940 A20 1.84826 -0.00161 0.00000 -0.00758 -0.00767 1.84059 A21 1.71246 -0.00172 0.00000 -0.00775 -0.00761 1.70485 A22 2.09381 0.00183 0.00000 0.00596 0.00580 2.09961 A23 1.68006 -0.00257 0.00000 -0.01406 -0.01403 1.66603 A24 1.42799 -0.00107 0.00000 -0.00236 -0.00216 1.42583 A25 1.97236 0.00034 0.00000 0.00249 0.00244 1.97480 A26 1.95632 0.00028 0.00000 -0.00020 -0.00017 1.95615 A27 1.87525 -0.00028 0.00000 -0.00064 -0.00064 1.87460 A28 1.93621 0.00011 0.00000 0.00033 0.00037 1.93657 A29 1.83801 -0.00036 0.00000 -0.00109 -0.00110 1.83691 A30 1.87819 -0.00016 0.00000 -0.00118 -0.00119 1.87700 A31 1.82446 0.00176 0.00000 0.01034 0.01012 1.83459 A32 2.52549 -0.00361 0.00000 -0.02694 -0.02784 2.49764 A33 1.89183 -0.00012 0.00000 0.00116 0.00065 1.89247 A34 2.04022 0.00145 0.00000 0.01053 0.01039 2.05061 A35 1.89286 -0.00077 0.00000 0.00631 0.00701 1.89987 A36 1.92223 -0.00105 0.00000 -0.00566 -0.00568 1.91655 A37 2.39268 -0.00191 0.00000 -0.01359 -0.01508 2.37760 A38 1.89742 0.00009 0.00000 -0.00045 -0.00051 1.89692 A39 2.04397 0.00104 0.00000 0.01020 0.01003 2.05400 A40 1.94795 -0.00038 0.00000 0.00593 0.00618 1.95413 A41 2.10423 0.00099 0.00000 0.00480 0.00426 2.10849 A42 2.06917 0.00160 0.00000 0.00380 0.00363 2.07280 A43 2.04195 0.00070 0.00000 0.00917 0.00868 2.05064 A44 2.06953 0.00163 0.00000 0.00421 0.00424 2.07377 A45 2.08639 0.00132 0.00000 0.00734 0.00669 2.09308 A46 2.04579 0.00080 0.00000 0.00910 0.00839 2.05418 A47 1.84200 -0.00033 0.00000 0.00056 0.00082 1.84282 A48 2.30625 0.00021 0.00000 -0.00068 -0.00081 2.30544 A49 2.13452 0.00011 0.00000 0.00020 0.00007 2.13459 A50 1.84366 -0.00024 0.00000 -0.00009 0.00035 1.84400 A51 2.30376 0.00010 0.00000 -0.00038 -0.00060 2.30316 A52 2.13497 0.00012 0.00000 0.00052 0.00029 2.13526 A53 1.94577 0.00052 0.00000 -0.00158 -0.00172 1.94406 D1 -1.23218 0.00021 0.00000 0.00214 0.00203 -1.23014 D2 -3.04732 0.00060 0.00000 0.00434 0.00421 -3.04311 D3 0.66896 -0.00443 0.00000 -0.01978 -0.01981 0.64915 D4 -1.23273 -0.00117 0.00000 -0.00486 -0.00505 -1.23778 D5 0.98063 0.00071 0.00000 0.00279 0.00276 0.98340 D6 -0.83451 0.00109 0.00000 0.00499 0.00494 -0.82957 D7 2.88177 -0.00393 0.00000 -0.01913 -0.01908 2.86269 D8 0.98008 -0.00067 0.00000 -0.00420 -0.00432 0.97576 D9 3.00743 0.00052 0.00000 0.00171 0.00170 3.00912 D10 1.19229 0.00091 0.00000 0.00390 0.00387 1.19615 D11 -1.37462 -0.00411 0.00000 -0.02022 -0.02015 -1.39477 D12 3.00687 -0.00086 0.00000 -0.00529 -0.00539 3.00148 D13 0.01336 0.00011 0.00000 0.00060 0.00058 0.01393 D14 2.21682 0.00076 0.00000 0.00291 0.00293 2.21974 D15 -2.00651 0.00054 0.00000 0.00095 0.00097 -2.00554 D16 -2.19182 -0.00037 0.00000 -0.00049 -0.00053 -2.19235 D17 0.01165 0.00028 0.00000 0.00183 0.00182 0.01346 D18 2.07151 0.00006 0.00000 -0.00013 -0.00014 2.07137 D19 2.02506 -0.00009 0.00000 0.00189 0.00184 2.02689 D20 -2.05467 0.00056 0.00000 0.00421 0.00419 -2.05048 D21 0.00520 0.00034 0.00000 0.00225 0.00223 0.00743 D22 1.16458 0.00100 0.00000 0.00231 0.00232 1.16690 D23 -1.60134 0.00908 0.00000 0.06587 0.06545 -1.53589 D24 -3.07803 0.00073 0.00000 0.00066 0.00070 -3.07732 D25 0.43924 0.00881 0.00000 0.06423 0.06383 0.50307 D26 -0.92000 0.00192 0.00000 0.00365 0.00341 -0.91659 D27 2.59726 0.01000 0.00000 0.06722 0.06654 2.66380 D28 -0.69651 0.00411 0.00000 0.01909 0.01906 -0.67745 D29 2.01099 0.01377 0.00000 0.07338 0.07339 2.08438 D30 1.17711 -0.00086 0.00000 -0.00405 -0.00390 1.17321 D31 -2.39857 0.00879 0.00000 0.05024 0.05043 -2.34814 D32 3.05416 -0.00074 0.00000 -0.00508 -0.00514 3.04903 D33 -0.52152 0.00891 0.00000 0.04921 0.04919 -0.47233 D34 1.59787 0.00033 0.00000 -0.00067 -0.00064 1.59723 D35 -1.97782 0.00999 0.00000 0.05362 0.05369 -1.92413 D36 1.09427 0.00168 0.00000 0.00798 0.00806 1.10233 D37 -1.11988 0.00095 0.00000 0.00599 0.00604 -1.11384 D38 3.13621 0.00129 0.00000 0.00783 0.00788 -3.13909 D39 3.04871 -0.00102 0.00000 -0.00544 -0.00542 3.04329 D40 0.83456 -0.00175 0.00000 -0.00743 -0.00745 0.82712 D41 -1.19253 -0.00140 0.00000 -0.00558 -0.00560 -1.19813 D42 -0.70428 0.00419 0.00000 0.01898 0.01896 -0.68532 D43 -2.91843 0.00346 0.00000 0.01699 0.01694 -2.90149 D44 1.33766 0.00380 0.00000 0.01884 0.01879 1.35645 D45 0.99384 0.00317 0.00000 0.01945 0.01951 1.01336 D46 -1.22031 0.00244 0.00000 0.01747 0.01749 -1.20282 D47 3.03579 0.00279 0.00000 0.01931 0.01933 3.05512 D48 -1.01405 -0.00022 0.00000 -0.00228 -0.00245 -1.01650 D49 1.66826 -0.00897 0.00000 -0.06252 -0.06239 1.60587 D50 -3.09032 0.00071 0.00000 0.00301 0.00286 -3.08746 D51 -0.40801 -0.00803 0.00000 -0.05723 -0.05708 -0.46508 D52 1.02135 0.00005 0.00000 0.00265 0.00256 1.02392 D53 -2.57952 -0.00869 0.00000 -0.05759 -0.05738 -2.63689 D54 -1.98345 -0.01332 0.00000 -0.07275 -0.07278 -2.05623 D55 0.75936 -0.00390 0.00000 -0.02078 -0.02084 0.73852 D56 2.49713 -0.01086 0.00000 -0.06108 -0.06116 2.43597 D57 -1.04324 -0.00144 0.00000 -0.00911 -0.00923 -1.05247 D58 0.51306 -0.00845 0.00000 -0.04887 -0.04884 0.46421 D59 -3.02732 0.00098 0.00000 0.00310 0.00309 -3.02423 D60 2.12814 -0.01226 0.00000 -0.06724 -0.06713 2.06101 D61 -1.41224 -0.00283 0.00000 -0.01527 -0.01520 -1.42743 D62 -0.06732 -0.00082 0.00000 -0.00184 -0.00165 -0.06896 D63 -2.88459 0.00582 0.00000 0.04397 0.04485 -2.83974 D64 1.17141 0.00540 0.00000 0.02774 0.02826 1.19967 D65 2.84894 -0.00668 0.00000 -0.04760 -0.04852 2.80043 D66 0.03167 -0.00004 0.00000 -0.00179 -0.00202 0.02965 D67 -2.19551 -0.00046 0.00000 -0.01802 -0.01861 -2.21412 D68 -1.28980 -0.00676 0.00000 -0.03061 -0.03089 -1.32068 D69 2.17612 -0.00011 0.00000 0.01521 0.01561 2.19172 D70 -0.05107 -0.00053 0.00000 -0.00103 -0.00098 -0.05205 D71 2.77904 -0.00752 0.00000 -0.05961 -0.05879 2.72025 D72 -0.40597 -0.00803 0.00000 -0.05827 -0.05772 -0.46368 D73 0.02106 0.00055 0.00000 0.00452 0.00467 0.02574 D74 3.11924 0.00004 0.00000 0.00585 0.00574 3.12499 D75 -2.21025 -0.00066 0.00000 -0.01377 -0.01375 -2.22400 D76 0.88793 -0.00117 0.00000 -0.01244 -0.01267 0.87525 D77 -2.75935 0.00838 0.00000 0.05890 0.05893 -2.70042 D78 0.41360 0.00839 0.00000 0.05600 0.05585 0.46946 D79 -0.07273 -0.00047 0.00000 -0.00163 -0.00141 -0.07414 D80 3.10022 -0.00046 0.00000 -0.00453 -0.00449 3.09573 D81 2.20790 0.00070 0.00000 0.01627 0.01657 2.22447 D82 -0.90233 0.00070 0.00000 0.01336 0.01349 -0.88884 D83 -0.04290 -0.00009 0.00000 0.00152 0.00159 -0.04131 D84 -2.76044 -0.00965 0.00000 -0.05112 -0.05114 -2.81158 D85 2.71404 0.00905 0.00000 0.05070 0.05085 2.76489 D86 -0.00349 -0.00050 0.00000 -0.00193 -0.00188 -0.00538 D87 0.08812 0.00088 0.00000 0.00459 0.00446 0.09258 D88 -3.08098 0.00088 0.00000 0.00712 0.00714 -3.07384 D89 -0.06979 -0.00090 0.00000 -0.00562 -0.00562 -0.07541 D90 3.10998 -0.00045 0.00000 -0.00677 -0.00654 3.10344 Item Value Threshold Converged? Maximum Force 0.013768 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.102297 0.001800 NO RMS Displacement 0.023856 0.001200 NO Predicted change in Energy=-1.417700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020945 -0.243432 0.041141 2 6 0 -0.121158 0.224820 1.495326 3 6 0 2.472057 0.159788 0.574186 4 6 0 1.445537 -0.269557 -0.483133 5 1 0 -0.518412 -1.191045 -0.099996 6 1 0 -0.565246 0.501233 -0.529720 7 1 0 1.707331 -1.226909 -0.909422 8 1 0 1.521435 0.471188 -1.271672 9 6 0 0.792335 -1.570689 2.499784 10 6 0 2.102933 -1.570489 2.107619 11 1 0 3.498696 0.061642 0.273388 12 1 0 -1.106238 0.164447 1.919080 13 6 0 2.076659 1.217917 1.388765 14 1 0 2.620645 2.144527 1.390012 15 6 0 0.755758 1.237953 1.881500 16 1 0 0.368903 2.175645 2.234882 17 6 0 2.679711 -2.922723 2.366309 18 6 0 0.469926 -2.914532 3.070715 19 8 0 1.665403 -3.648457 3.010527 20 8 0 3.752087 -3.386083 2.149135 21 8 0 -0.525887 -3.359332 3.541846 22 1 0 0.487808 -0.825343 3.186513 23 1 0 2.723383 -0.800734 2.473127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530998 0.000000 3 C 2.581043 2.752725 0.000000 4 C 1.557599 2.571622 1.534927 0.000000 5 H 1.079520 2.169686 3.349952 2.202959 0.000000 6 H 1.084745 2.091513 3.249677 2.153958 1.746615 7 H 2.204027 3.351671 2.169982 1.080177 2.368626 8 H 2.147812 3.227241 2.099486 1.084554 2.880420 9 C 2.909976 2.251057 3.086089 3.319248 2.936161 10 C 3.246886 2.923118 2.341266 2.972640 3.448042 11 H 3.540463 3.824016 1.074290 2.213025 4.224429 12 H 2.207008 1.074055 3.822690 3.531365 2.501913 13 C 2.889909 2.414125 1.392665 2.472831 3.841081 14 H 3.807860 3.348709 2.151010 3.273737 4.816622 15 C 2.486904 1.394472 2.411886 2.887883 3.383766 16 H 3.288832 2.143087 3.353334 3.811267 4.192086 17 C 4.458536 4.302384 3.571652 4.084335 4.394242 18 C 4.068667 3.561848 4.437638 4.536248 3.741741 19 O 4.822366 4.526578 4.592295 4.865281 4.525845 20 O 5.343750 5.335552 4.085601 4.686335 5.302258 21 O 4.713675 4.147070 5.493530 5.443682 4.238459 22 H 3.238953 2.081777 3.425198 3.833072 3.456496 23 H 3.708973 3.177935 2.142836 3.264125 4.157228 6 7 8 9 10 6 H 0.000000 7 H 2.880149 0.000000 8 H 2.214866 1.746229 0.000000 9 C 3.913283 3.546559 4.350256 0.000000 10 C 4.285647 3.062202 3.990763 1.368014 0.000000 11 H 4.165795 2.503675 2.542538 3.865971 2.824254 12 H 2.530360 4.225218 4.144835 2.636758 3.652989 13 C 3.342736 3.375683 2.818475 3.264993 2.879696 14 H 4.066409 4.181880 3.330599 4.286857 3.818943 15 C 2.846365 3.843212 3.334169 2.876123 3.123036 16 H 3.364419 4.822386 4.065639 3.779482 4.129961 17 C 5.535360 3.814671 5.108340 2.325511 1.492692 18 C 5.069730 4.496747 5.605809 1.495267 2.323944 19 O 5.893137 4.607781 5.943856 2.310893 2.307515 20 O 6.397410 4.265891 5.617496 3.489806 2.453123 21 O 5.610986 5.417405 6.483391 2.454148 3.488217 22 H 4.084008 4.292456 4.756552 1.058242 2.080357 23 H 4.639751 3.557474 4.133519 2.079060 1.054076 11 12 13 14 15 11 H 0.000000 12 H 4.891246 0.000000 13 C 2.145512 3.394388 0.000000 14 H 2.521157 4.253267 1.074489 0.000000 15 C 3.390197 2.149618 1.409954 2.131018 0.000000 16 H 4.255827 2.514098 2.132976 2.405226 1.074152 17 C 3.735972 4.905511 4.296995 5.160782 4.609540 18 C 5.084889 3.645637 4.742118 5.748428 4.328864 19 O 4.961625 4.838541 5.145954 6.090748 5.096975 20 O 3.933121 6.021836 4.958027 5.695970 5.516459 21 O 6.211533 3.922651 5.688604 6.695036 5.053156 22 H 4.282345 2.264300 3.151390 4.073884 2.456022 23 H 2.486695 3.988050 2.380976 3.139786 2.894445 16 17 18 19 20 16 H 0.000000 17 C 5.599148 0.000000 18 C 5.159334 2.319354 0.000000 19 O 6.016867 1.403754 1.404077 0.000000 20 O 6.510461 1.188216 3.441548 2.272683 0.000000 21 O 5.757149 3.442146 1.188047 2.273246 4.499047 22 H 3.150502 3.142639 2.092473 3.063931 4.276571 23 H 3.802521 2.125125 3.146954 3.085068 2.801291 21 22 23 21 O 0.000000 22 H 2.752261 0.000000 23 H 4.271573 2.346768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.899565 -0.850624 1.289987 2 6 0 1.606010 -1.388321 -0.113104 3 6 0 1.736759 1.360104 -0.032115 4 6 0 1.984380 0.704061 1.333276 5 1 0 1.197238 -1.238151 2.012430 6 1 0 2.878815 -1.244443 1.540285 7 1 0 1.335940 1.125217 2.087553 8 1 0 3.003705 0.966222 1.595013 9 6 0 -0.533229 -0.713276 -0.300801 10 6 0 -0.474289 0.652994 -0.336732 11 1 0 1.694582 2.433456 -0.016794 12 1 0 1.446549 -2.449322 -0.162536 13 6 0 2.296600 0.694407 -1.119747 14 1 0 3.044278 1.167720 -1.729237 15 6 0 2.207167 -0.711665 -1.173905 16 1 0 2.886796 -1.230469 -1.824095 17 6 0 -1.831219 1.198228 -0.037415 18 6 0 -1.944277 -1.118275 -0.016645 19 8 0 -2.672148 0.079320 0.069392 20 8 0 -2.235457 2.309638 0.077554 21 8 0 -2.459052 -2.183836 0.088434 22 1 0 -0.191361 -1.239556 -1.152875 23 1 0 -0.048094 1.102547 -1.189573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686376 0.6299493 0.5034252 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.4787085277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.475492760 A.U. after 15 cycles Convg = 0.3266D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002931047 -0.006858031 0.003360844 2 6 -0.005628102 -0.000852114 -0.010902770 3 6 -0.006905514 0.001577996 -0.009037083 4 6 0.000212654 -0.008731822 0.004337609 5 1 0.001143794 -0.000585432 0.000286271 6 1 -0.001531072 -0.001174076 -0.000265789 7 1 -0.001569614 -0.000850851 0.001047402 8 1 0.002353973 -0.001361307 -0.001197920 9 6 -0.002549065 0.025017334 0.036382238 10 6 0.025425970 0.021388441 0.025370421 11 1 0.000391117 0.000964159 0.001490123 12 1 -0.000009870 0.003993417 0.000242259 13 6 -0.031421465 0.006769681 -0.024788523 14 1 0.015541260 -0.009273858 0.021633638 15 6 0.006958051 0.007458530 -0.041037961 16 1 0.001855543 -0.008859050 0.025298386 17 6 -0.013744336 -0.009313521 -0.019029560 18 6 -0.000498557 -0.012194809 -0.028857429 19 8 -0.001701849 -0.001471683 -0.004814861 20 8 0.001777083 0.001346963 0.004236606 21 8 0.001216811 0.001552670 0.004667059 22 1 -0.001668169 -0.004496593 0.007580788 23 1 0.007420309 -0.004046042 0.003998252 ------------------------------------------------------------------- Cartesian Forces: Max 0.041037961 RMS 0.012628578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012597382 RMS 0.003616419 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 --- -0.10010 -0.02386 -0.00142 -0.00091 0.00152 Eigenvalues --- 0.00301 0.00867 0.01119 0.01250 0.01427 Eigenvalues --- 0.01621 0.01847 0.02229 0.02285 0.02601 Eigenvalues --- 0.02925 0.03271 0.03342 0.03875 0.04185 Eigenvalues --- 0.04242 0.04389 0.04499 0.04559 0.04978 Eigenvalues --- 0.05509 0.06508 0.07256 0.07356 0.08179 Eigenvalues --- 0.08538 0.08995 0.09509 0.11715 0.11892 Eigenvalues --- 0.15014 0.15719 0.17553 0.18078 0.18828 Eigenvalues --- 0.19251 0.21401 0.23395 0.25171 0.26520 Eigenvalues --- 0.27143 0.28374 0.32956 0.33302 0.35212 Eigenvalues --- 0.35610 0.36067 0.36583 0.36992 0.37753 Eigenvalues --- 0.37850 0.37910 0.38087 0.38279 0.38370 Eigenvalues --- 0.64326 1.03190 1.042961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00619 0.00135 0.00196 -0.00327 0.47824 R6 R7 R8 R9 R10 1 0.00036 -0.10610 0.08349 0.00007 0.52286 R11 R12 R13 R14 R15 1 0.00426 -0.11700 0.06070 0.00086 -0.00284 R16 R17 R18 R19 R20 1 -0.09404 0.00664 -0.02890 0.01701 -0.04038 R21 R22 R23 R24 R25 1 0.00071 0.19888 0.00056 -0.01180 -0.00244 R26 R27 A1 A2 A3 1 -0.00427 -0.00203 0.01759 0.01113 -0.03093 A4 A5 A6 A7 A8 1 0.01227 -0.01605 0.00114 -0.02724 0.00544 A9 A10 A11 A12 A13 1 0.04526 -0.08436 -0.04772 -0.00888 -0.00378 A14 A15 A16 A17 A18 1 -0.03302 0.02761 -0.03997 0.00157 0.04674 A19 A20 A21 A22 A23 1 -0.09724 0.01528 -0.02228 -0.01921 0.02229 A24 A25 A26 A27 A28 1 0.02253 0.00131 0.01167 -0.01824 0.01468 A29 A30 A31 A32 A33 1 -0.01129 -0.00126 -0.04347 0.04502 0.01108 A34 A35 A36 A37 A38 1 0.04485 0.09230 0.00579 0.00778 0.00033 A39 A40 A41 A42 A43 1 0.07486 0.08701 0.04950 -0.00049 -0.03490 A44 A45 A46 A47 A48 1 -0.01580 0.03562 -0.01782 0.00888 -0.01522 A49 A50 A51 A52 A53 1 0.00636 0.00555 -0.00864 0.00364 -0.02810 D1 D2 D3 D4 D5 1 -0.05396 0.01261 -0.06528 -0.08401 -0.01431 D6 D7 D8 D9 D10 1 0.05226 -0.02562 -0.04435 -0.02497 0.04160 D11 D12 D13 D14 D15 1 -0.03628 -0.05501 0.00359 0.03434 0.02805 D16 D17 D18 D19 D20 1 -0.03581 -0.00506 -0.01135 -0.03421 -0.00346 D21 D22 D23 D24 D25 1 -0.00975 0.00813 -0.02964 -0.00500 -0.04277 D26 D27 D28 D29 D30 1 -0.02855 -0.06632 0.08394 0.08576 0.06302 D31 D32 D33 D34 D35 1 0.06485 -0.00319 -0.00136 0.01836 0.02019 D36 D37 D38 D39 D40 1 0.01799 -0.01093 -0.01033 0.01403 -0.01489 D41 D42 D43 D44 D45 1 -0.01429 0.05214 0.02323 0.02383 0.06254 D46 D47 D48 D49 D50 1 0.03363 0.03423 -0.01158 0.02506 -0.00236 D51 D52 D53 D54 D55 1 0.03427 0.02283 0.05946 -0.09652 -0.05753 D56 D57 D58 D59 D60 1 -0.05126 -0.01227 -0.04697 -0.00797 -0.00539 D61 D62 D63 D64 D65 1 0.03360 0.00306 -0.02497 -0.21198 0.04124 D66 D67 D68 D69 D70 1 0.01320 -0.17381 0.20935 0.18131 -0.00570 D71 D72 D73 D74 D75 1 0.03193 0.04722 0.00074 0.01603 -0.12901 D76 D77 D78 D79 D80 1 -0.11371 -0.06052 -0.06174 -0.02310 -0.02432 D81 D82 D83 D84 D85 1 0.14891 0.14769 -0.01238 -0.02579 0.04184 D86 D87 D88 D89 D90 1 0.02843 0.02197 0.02260 -0.01459 -0.02768 RFO step: Lambda0=1.608885523D-04 Lambda=-4.34885778D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02389717 RMS(Int)= 0.00061645 Iteration 2 RMS(Cart)= 0.00064999 RMS(Int)= 0.00029962 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00029962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89317 -0.00039 0.00000 -0.00058 -0.00062 2.89254 R2 2.94343 -0.00013 0.00000 0.00000 -0.00005 2.94339 R3 2.04000 -0.00005 0.00000 0.00006 0.00006 2.04006 R4 2.04987 0.00010 0.00000 0.00025 0.00025 2.05012 R5 4.25388 -0.00355 0.00000 -0.00030 -0.00048 4.25340 R6 2.02967 -0.00012 0.00000 -0.00021 -0.00021 2.02946 R7 2.63517 -0.00163 0.00000 -0.00823 -0.00822 2.62695 R8 3.93399 0.00528 0.00000 0.03981 0.04029 3.97428 R9 2.90059 -0.00059 0.00000 -0.00204 -0.00204 2.89856 R10 4.42435 -0.00609 0.00000 -0.01231 -0.01272 4.41163 R11 2.03011 -0.00013 0.00000 -0.00034 -0.00034 2.02977 R12 2.63176 -0.00126 0.00000 -0.00557 -0.00576 2.62599 R13 4.04937 0.00510 0.00000 0.03844 0.03876 4.08813 R14 2.04124 -0.00004 0.00000 0.00009 0.00009 2.04133 R15 2.04951 0.00011 0.00000 0.00023 0.00023 2.04974 R16 2.58517 0.00056 0.00000 -0.00357 -0.00277 2.58240 R17 2.82565 -0.00007 0.00000 -0.00021 0.00003 2.82567 R18 1.99979 0.00020 0.00000 0.00002 -0.00006 1.99973 R19 2.82078 -0.00022 0.00000 0.00022 0.00034 2.82112 R20 1.99192 0.00001 0.00000 0.00071 0.00079 1.99271 R21 2.03049 -0.00010 0.00000 -0.00050 -0.00050 2.02999 R22 2.66443 -0.00405 0.00000 -0.00295 -0.00315 2.66128 R23 2.02985 -0.00008 0.00000 -0.00049 -0.00049 2.02936 R24 2.65271 0.00033 0.00000 0.00096 0.00045 2.65316 R25 2.24540 0.00030 0.00000 -0.00005 -0.00005 2.24535 R26 2.65332 0.00023 0.00000 0.00070 0.00029 2.65362 R27 2.24508 0.00025 0.00000 -0.00004 -0.00004 2.24504 A1 1.96759 0.00019 0.00000 0.00156 0.00144 1.96902 A2 1.94174 0.00008 0.00000 0.00002 0.00004 1.94178 A3 1.83077 -0.00002 0.00000 0.00102 0.00108 1.83184 A4 1.95534 0.00009 0.00000 -0.00062 -0.00049 1.95485 A5 1.88263 -0.00021 0.00000 -0.00069 -0.00075 1.88188 A6 1.87819 -0.00016 0.00000 -0.00137 -0.00139 1.87680 A7 1.72472 -0.00282 0.00000 -0.01391 -0.01371 1.71100 A8 2.00158 0.00018 0.00000 0.00099 0.00101 2.00259 A9 2.03095 0.00093 0.00000 0.00667 0.00657 2.03752 A10 2.21203 -0.00255 0.00000 -0.01486 -0.01483 2.19720 A11 1.72268 0.00096 0.00000 0.00428 0.00417 1.72685 A12 1.77291 -0.00237 0.00000 -0.01221 -0.01212 1.76079 A13 2.10405 0.00122 0.00000 0.00447 0.00423 2.10828 A14 1.49013 -0.00008 0.00000 -0.00055 -0.00068 1.48945 A15 1.52836 -0.00115 0.00000 -0.00499 -0.00484 1.52353 A16 1.71025 -0.00141 0.00000 -0.00781 -0.00774 1.70251 A17 2.00500 0.00011 0.00000 0.00110 0.00100 2.00600 A18 2.01037 0.00101 0.00000 0.00738 0.00736 2.01773 A19 2.16940 -0.00061 0.00000 -0.00497 -0.00514 2.16426 A20 1.84059 -0.00148 0.00000 -0.00718 -0.00727 1.83332 A21 1.70485 -0.00151 0.00000 -0.00746 -0.00731 1.69754 A22 2.09961 0.00153 0.00000 0.00512 0.00493 2.10453 A23 1.66603 -0.00239 0.00000 -0.01399 -0.01398 1.65205 A24 1.42583 -0.00082 0.00000 -0.00126 -0.00107 1.42476 A25 1.97480 0.00021 0.00000 0.00197 0.00189 1.97669 A26 1.95615 0.00022 0.00000 -0.00018 -0.00013 1.95602 A27 1.87460 -0.00016 0.00000 -0.00048 -0.00050 1.87410 A28 1.93657 0.00011 0.00000 0.00040 0.00044 1.93701 A29 1.83691 -0.00027 0.00000 -0.00069 -0.00069 1.83622 A30 1.87700 -0.00019 0.00000 -0.00126 -0.00127 1.87573 A31 1.83459 0.00161 0.00000 0.00864 0.00839 1.84298 A32 2.49764 -0.00408 0.00000 -0.02939 -0.03045 2.46719 A33 1.89247 -0.00001 0.00000 0.00108 0.00050 1.89298 A34 2.05061 0.00140 0.00000 0.01146 0.01129 2.06190 A35 1.89987 -0.00022 0.00000 0.00934 0.01006 1.90993 A36 1.91655 -0.00091 0.00000 -0.00468 -0.00472 1.91183 A37 2.37760 -0.00258 0.00000 -0.01860 -0.02018 2.35742 A38 1.89692 0.00018 0.00000 -0.00020 -0.00034 1.89658 A39 2.05400 0.00103 0.00000 0.01055 0.01035 2.06435 A40 1.95413 -0.00004 0.00000 0.00806 0.00839 1.96251 A41 2.10849 0.00062 0.00000 0.00219 0.00170 2.11019 A42 2.07280 0.00125 0.00000 0.00364 0.00352 2.07632 A43 2.05064 0.00076 0.00000 0.00870 0.00826 2.05890 A44 2.07377 0.00135 0.00000 0.00420 0.00422 2.07799 A45 2.09308 0.00098 0.00000 0.00514 0.00453 2.09761 A46 2.05418 0.00073 0.00000 0.00810 0.00745 2.06163 A47 1.84282 -0.00030 0.00000 0.00054 0.00089 1.84371 A48 2.30544 0.00013 0.00000 -0.00069 -0.00086 2.30458 A49 2.13459 0.00017 0.00000 0.00024 0.00006 2.13465 A50 1.84400 -0.00022 0.00000 0.00002 0.00054 1.84454 A51 2.30316 0.00003 0.00000 -0.00053 -0.00079 2.30237 A52 2.13526 0.00019 0.00000 0.00061 0.00034 2.13560 A53 1.94406 0.00029 0.00000 -0.00180 -0.00195 1.94210 D1 -1.23014 0.00027 0.00000 0.00197 0.00182 -1.22832 D2 -3.04311 0.00058 0.00000 0.00396 0.00383 -3.03928 D3 0.64915 -0.00378 0.00000 -0.01798 -0.01800 0.63115 D4 -1.23778 -0.00103 0.00000 -0.00562 -0.00581 -1.24359 D5 0.98340 0.00060 0.00000 0.00241 0.00234 0.98574 D6 -0.82957 0.00091 0.00000 0.00440 0.00435 -0.82522 D7 2.86269 -0.00345 0.00000 -0.01755 -0.01748 2.84521 D8 0.97576 -0.00070 0.00000 -0.00518 -0.00529 0.97047 D9 3.00912 0.00044 0.00000 0.00138 0.00133 3.01046 D10 1.19615 0.00075 0.00000 0.00337 0.00334 1.19950 D11 -1.39477 -0.00361 0.00000 -0.01857 -0.01849 -1.41326 D12 3.00148 -0.00086 0.00000 -0.00621 -0.00630 2.99519 D13 0.01393 0.00009 0.00000 0.00057 0.00055 0.01448 D14 2.21974 0.00060 0.00000 0.00258 0.00259 2.22234 D15 -2.00554 0.00040 0.00000 0.00063 0.00066 -2.00488 D16 -2.19235 -0.00024 0.00000 -0.00022 -0.00027 -2.19261 D17 0.01346 0.00027 0.00000 0.00179 0.00178 0.01524 D18 2.07137 0.00007 0.00000 -0.00016 -0.00016 2.07121 D19 2.02689 0.00004 0.00000 0.00226 0.00219 2.02909 D20 -2.05048 0.00055 0.00000 0.00426 0.00424 -2.04624 D21 0.00743 0.00035 0.00000 0.00232 0.00230 0.00973 D22 1.16690 0.00082 0.00000 0.00143 0.00148 1.16838 D23 -1.53589 0.00906 0.00000 0.06732 0.06682 -1.46907 D24 -3.07732 0.00055 0.00000 0.00006 0.00014 -3.07719 D25 0.50307 0.00879 0.00000 0.06595 0.06549 0.56855 D26 -0.91659 0.00143 0.00000 0.00241 0.00221 -0.91438 D27 2.66380 0.00967 0.00000 0.06830 0.06756 2.73136 D28 -0.67745 0.00351 0.00000 0.01689 0.01686 -0.66059 D29 2.08438 0.01260 0.00000 0.06972 0.06971 2.15408 D30 1.17321 -0.00082 0.00000 -0.00404 -0.00387 1.16935 D31 -2.34814 0.00827 0.00000 0.04879 0.04898 -2.29916 D32 3.04903 -0.00076 0.00000 -0.00533 -0.00537 3.04366 D33 -0.47233 0.00832 0.00000 0.04750 0.04748 -0.42485 D34 1.59723 0.00015 0.00000 -0.00119 -0.00116 1.59607 D35 -1.92413 0.00924 0.00000 0.05164 0.05169 -1.87244 D36 1.10233 0.00149 0.00000 0.00754 0.00766 1.10999 D37 -1.11384 0.00093 0.00000 0.00588 0.00595 -1.10789 D38 -3.13909 0.00125 0.00000 0.00756 0.00762 -3.13147 D39 3.04329 -0.00095 0.00000 -0.00467 -0.00462 3.03867 D40 0.82712 -0.00151 0.00000 -0.00632 -0.00633 0.82079 D41 -1.19813 -0.00120 0.00000 -0.00465 -0.00466 -1.20279 D42 -0.68532 0.00367 0.00000 0.01816 0.01815 -0.66716 D43 -2.90149 0.00311 0.00000 0.01650 0.01645 -2.88504 D44 1.35645 0.00343 0.00000 0.01818 0.01811 1.37456 D45 1.01336 0.00299 0.00000 0.01921 0.01930 1.03265 D46 -1.20282 0.00243 0.00000 0.01756 0.01759 -1.18523 D47 3.05512 0.00274 0.00000 0.01923 0.01926 3.07438 D48 -1.01650 -0.00035 0.00000 -0.00296 -0.00313 -1.01963 D49 1.60587 -0.00891 0.00000 -0.06383 -0.06357 1.54231 D50 -3.08746 0.00054 0.00000 0.00114 0.00097 -3.08649 D51 -0.46508 -0.00802 0.00000 -0.05973 -0.05946 -0.52455 D52 1.02392 0.00004 0.00000 0.00125 0.00118 1.02510 D53 -2.63689 -0.00852 0.00000 -0.05961 -0.05926 -2.69615 D54 -2.05623 -0.01225 0.00000 -0.06923 -0.06923 -2.12545 D55 0.73852 -0.00351 0.00000 -0.02002 -0.02007 0.71844 D56 2.43597 -0.01013 0.00000 -0.05838 -0.05845 2.37752 D57 -1.05247 -0.00139 0.00000 -0.00917 -0.00930 -1.06177 D58 0.46421 -0.00787 0.00000 -0.04646 -0.04641 0.41780 D59 -3.02423 0.00086 0.00000 0.00275 0.00274 -3.02149 D60 2.06101 -0.01133 0.00000 -0.06416 -0.06404 1.99697 D61 -1.42743 -0.00259 0.00000 -0.01495 -0.01488 -1.44232 D62 -0.06896 -0.00063 0.00000 -0.00090 -0.00074 -0.06970 D63 -2.83974 0.00627 0.00000 0.04803 0.04904 -2.79069 D64 1.19967 0.00528 0.00000 0.02785 0.02841 1.22808 D65 2.80043 -0.00704 0.00000 -0.05111 -0.05215 2.74827 D66 0.02965 -0.00015 0.00000 -0.00219 -0.00237 0.02728 D67 -2.21412 -0.00113 0.00000 -0.02237 -0.02301 -2.23713 D68 -1.32068 -0.00630 0.00000 -0.02894 -0.02930 -1.34998 D69 2.19172 0.00059 0.00000 0.01999 0.02049 2.21221 D70 -0.05205 -0.00039 0.00000 -0.00019 -0.00015 -0.05220 D71 2.72025 -0.00763 0.00000 -0.06193 -0.06107 2.65918 D72 -0.46368 -0.00792 0.00000 -0.05906 -0.05843 -0.52212 D73 0.02574 0.00058 0.00000 0.00444 0.00454 0.03027 D74 3.12499 0.00029 0.00000 0.00730 0.00717 3.13216 D75 -2.22400 -0.00103 0.00000 -0.01745 -0.01751 -2.24151 D76 0.87525 -0.00132 0.00000 -0.01459 -0.01487 0.86038 D77 -2.70042 0.00838 0.00000 0.06035 0.06019 -2.64022 D78 0.46946 0.00821 0.00000 0.05660 0.05632 0.52578 D79 -0.07414 -0.00032 0.00000 -0.00088 -0.00070 -0.07484 D80 3.09573 -0.00049 0.00000 -0.00463 -0.00457 3.09116 D81 2.22447 0.00119 0.00000 0.01974 0.02006 2.24453 D82 -0.88884 0.00101 0.00000 0.01599 0.01618 -0.87266 D83 -0.04131 0.00007 0.00000 0.00257 0.00262 -0.03869 D84 -2.81158 -0.00886 0.00000 -0.04847 -0.04852 -2.86010 D85 2.76489 0.00849 0.00000 0.04890 0.04906 2.81395 D86 -0.00538 -0.00045 0.00000 -0.00214 -0.00208 -0.00745 D87 0.09258 0.00072 0.00000 0.00375 0.00362 0.09620 D88 -3.07384 0.00087 0.00000 0.00702 0.00700 -3.06684 D89 -0.07541 -0.00081 0.00000 -0.00501 -0.00498 -0.08039 D90 3.10344 -0.00056 0.00000 -0.00750 -0.00727 3.09618 Item Value Threshold Converged? Maximum Force 0.012597 0.000450 NO RMS Force 0.003616 0.000300 NO Maximum Displacement 0.105369 0.001800 NO RMS Displacement 0.024314 0.001200 NO Predicted change in Energy=-1.352129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020703 -0.265861 0.052408 2 6 0 -0.127451 0.236920 1.494199 3 6 0 2.470493 0.166285 0.574467 4 6 0 1.446301 -0.294607 -0.470189 5 1 0 -0.511271 -1.220117 -0.066640 6 1 0 -0.569562 0.459754 -0.538523 7 1 0 1.714158 -1.259634 -0.874988 8 1 0 1.517285 0.427731 -1.276237 9 6 0 0.804835 -1.538545 2.516298 10 6 0 2.114653 -1.540801 2.126658 11 1 0 3.497652 0.063512 0.277661 12 1 0 -1.111729 0.176546 1.919534 13 6 0 2.070361 1.224094 1.381911 14 1 0 2.636672 2.136240 1.417119 15 6 0 0.749891 1.247274 1.870885 16 1 0 0.371415 2.172685 2.262817 17 6 0 2.674554 -2.907998 2.341013 18 6 0 0.463890 -2.897538 3.038564 19 8 0 1.651169 -3.643247 2.960109 20 8 0 3.740655 -3.377085 2.106105 21 8 0 -0.540767 -3.346746 3.486087 22 1 0 0.492521 -0.805312 3.212460 23 1 0 2.747698 -0.783714 2.498193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530668 0.000000 3 C 2.581734 2.756848 0.000000 4 C 1.557573 2.572554 1.533850 0.000000 5 H 1.079553 2.169446 3.350231 2.202614 0.000000 6 H 1.084879 2.092147 3.250662 2.153470 1.745863 7 H 2.203949 3.353244 2.169379 1.080225 2.368021 8 H 2.147504 3.227519 2.098110 1.084677 2.879855 9 C 2.893439 2.250804 3.074341 3.298176 2.916350 10 C 3.238476 2.930414 2.334536 2.956908 3.436404 11 H 3.540910 3.827715 1.074109 2.212593 4.223471 12 H 2.207311 1.073946 3.826438 3.532178 2.501221 13 C 2.891382 2.411949 1.389615 2.475111 3.838918 14 H 3.833297 3.354659 2.149047 3.299686 4.834896 15 C 2.488021 1.390121 2.410334 2.888427 3.381206 16 H 3.314539 2.141688 3.358913 3.835652 4.209110 17 C 4.413956 4.296375 3.551554 4.030047 4.335345 18 C 4.009698 3.543948 4.414209 4.477916 3.661553 19 O 4.759897 4.513101 4.568929 4.798157 4.439473 20 O 5.295772 5.328949 4.063828 4.626340 5.239486 21 O 4.642464 4.120814 5.466864 5.377370 4.140687 22 H 3.246587 2.103100 3.437350 3.838283 3.454295 23 H 3.730157 3.211880 2.163345 3.277827 4.170095 6 7 8 9 10 6 H 0.000000 7 H 2.878346 0.000000 8 H 2.213634 1.745555 0.000000 9 C 3.900525 3.522141 4.330952 0.000000 10 C 4.279068 3.041271 3.976388 1.366547 0.000000 11 H 4.167180 2.502032 2.543444 3.850889 2.811636 12 H 2.533022 4.225826 4.145813 2.640243 3.660837 13 C 3.352831 3.374815 2.829458 3.243542 2.863784 14 H 4.112795 4.199613 3.380266 4.250632 3.781082 15 C 2.857690 3.841122 3.341395 2.860134 3.114701 16 H 3.415710 4.840412 4.108866 3.745042 4.104559 17 C 5.491609 3.739268 5.054786 2.324215 1.492871 18 C 5.013480 4.422871 5.548384 1.495281 2.323215 19 O 5.831526 4.515922 5.876855 2.311498 2.308622 20 O 6.347705 4.180575 5.555199 3.488198 2.452803 21 O 5.539653 5.334763 6.415761 2.453716 3.487225 22 H 4.098571 4.290225 4.766438 1.058212 2.085959 23 H 4.666055 3.559923 4.150643 2.084422 1.054497 11 12 13 14 15 11 H 0.000000 12 H 4.894376 0.000000 13 C 2.145571 3.392948 0.000000 14 H 2.517112 4.259500 1.074225 0.000000 15 C 3.389667 2.148128 1.408288 2.134504 0.000000 16 H 4.261785 2.510405 2.135940 2.418248 1.073890 17 C 3.710092 4.901836 4.284753 5.128289 4.603438 18 C 5.059062 3.631087 4.723674 5.717428 4.315639 19 O 4.934074 4.827755 5.133950 6.062550 5.090767 20 O 3.903840 6.017369 4.948251 5.664824 5.512232 21 O 6.183258 3.897906 5.669050 6.666325 5.037827 22 H 4.289371 2.282393 3.155784 4.058738 2.465597 23 H 2.492185 4.018970 2.395029 3.115635 2.917133 16 17 18 19 20 16 H 0.000000 17 C 5.578881 0.000000 18 C 5.130058 2.318129 0.000000 19 O 5.995753 1.403990 1.404233 0.000000 20 O 6.494327 1.188190 3.440441 2.272909 0.000000 21 O 5.726481 3.441218 1.188023 2.273576 4.498427 22 H 3.128091 3.153091 2.099636 3.075716 4.288172 23 H 3.800318 2.131346 3.158485 3.097203 2.804509 21 22 23 21 O 0.000000 22 H 2.757072 0.000000 23 H 4.284748 2.365685 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.851699 -0.848885 1.302649 2 6 0 1.611488 -1.389574 -0.109051 3 6 0 1.727095 1.363480 -0.022215 4 6 0 1.928249 0.706116 1.348954 5 1 0 1.125789 -1.239072 1.999963 6 1 0 2.822831 -1.237864 1.589981 7 1 0 1.252933 1.124140 2.081137 8 1 0 2.936740 0.972107 1.646812 9 6 0 -0.520484 -0.708654 -0.348130 10 6 0 -0.468525 0.656484 -0.382033 11 1 0 1.675545 2.436242 -0.006912 12 1 0 1.454905 -2.450655 -0.163334 13 6 0 2.304140 0.698686 -1.097436 14 1 0 3.025756 1.187431 -1.725415 15 6 0 2.224000 -0.706213 -1.153218 16 1 0 2.882096 -1.224484 -1.825189 17 6 0 -1.820347 1.194528 -0.047742 18 6 0 -1.921337 -1.121307 -0.026889 19 8 0 -2.654384 0.071950 0.076312 20 8 0 -2.224997 2.303919 0.083806 21 8 0 -2.425674 -2.190015 0.095204 22 1 0 -0.182238 -1.242182 -1.197100 23 1 0 -0.049788 1.119537 -1.231859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649790 0.6383455 0.5091937 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.0176947348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.488994850 A.U. after 15 cycles Convg = 0.3041D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317412 -0.005814646 0.003152329 2 6 -0.003971834 -0.001920103 -0.011440363 3 6 -0.008350307 0.001216686 -0.008331431 4 6 0.000551951 -0.007812179 0.003824925 5 1 0.001106376 -0.000570038 0.000328680 6 1 -0.001461268 -0.001206647 -0.000287831 7 1 -0.001507924 -0.000844599 0.001090955 8 1 0.002238729 -0.001391995 -0.001187463 9 6 -0.002802569 0.022563851 0.036492203 10 6 0.024703921 0.019404067 0.024834055 11 1 0.000477050 0.001317347 0.001603847 12 1 0.000052623 0.004001284 0.000422237 13 6 -0.026222465 0.006691306 -0.024228322 14 1 0.013540809 -0.009296556 0.020361915 15 6 0.003974219 0.008293216 -0.037295678 16 1 0.002368409 -0.008865058 0.023111207 17 6 -0.014072440 -0.008411805 -0.018386751 18 6 0.000567752 -0.010804902 -0.027914675 19 8 -0.001854378 -0.001370268 -0.005354624 20 8 0.001871127 0.001235491 0.004292191 21 8 0.001094625 0.001350685 0.004616521 22 1 -0.001765658 -0.003957973 0.006856844 23 1 0.007143841 -0.003807165 0.003439229 ------------------------------------------------------------------- Cartesian Forces: Max 0.037295678 RMS 0.011876529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011493696 RMS 0.003445901 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 --- -0.09967 -0.02295 -0.00179 -0.00066 0.00144 Eigenvalues --- 0.00306 0.00860 0.01121 0.01254 0.01455 Eigenvalues --- 0.01611 0.01835 0.02207 0.02278 0.02594 Eigenvalues --- 0.02919 0.03259 0.03331 0.03843 0.04175 Eigenvalues --- 0.04227 0.04306 0.04416 0.04530 0.04968 Eigenvalues --- 0.05498 0.06413 0.07247 0.07347 0.08136 Eigenvalues --- 0.08453 0.08893 0.09435 0.11691 0.11783 Eigenvalues --- 0.14948 0.15655 0.17484 0.17854 0.18792 Eigenvalues --- 0.19238 0.21325 0.23392 0.25148 0.26488 Eigenvalues --- 0.27136 0.28314 0.32837 0.33105 0.35109 Eigenvalues --- 0.35549 0.36015 0.36583 0.36991 0.37753 Eigenvalues --- 0.37850 0.37909 0.38087 0.38279 0.38369 Eigenvalues --- 0.64203 1.03190 1.042931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00631 0.00145 0.00197 -0.00329 0.47731 R6 R7 R8 R9 R10 1 0.00036 -0.10575 0.08089 0.00028 0.52541 R11 R12 R13 R14 R15 1 0.00427 -0.11695 0.05967 0.00087 -0.00284 R16 R17 R18 R19 R20 1 -0.09478 0.00621 -0.02954 0.01703 -0.04196 R21 R22 R23 R24 R25 1 0.00075 0.19996 0.00059 -0.01149 -0.00243 R26 R27 A1 A2 A3 1 -0.00402 -0.00203 0.01704 0.01129 -0.03088 A4 A5 A6 A7 A8 1 0.01234 -0.01575 0.00112 -0.02752 0.00434 A9 A10 A11 A12 A13 1 0.04457 -0.08260 -0.04868 -0.00636 -0.00438 A14 A15 A16 A17 A18 1 -0.03215 0.02594 -0.04056 0.00079 0.04622 A19 A20 A21 A22 A23 1 -0.09633 0.01507 -0.02018 -0.01976 0.02227 A24 A25 A26 A27 A28 1 0.02200 0.00069 0.01176 -0.01797 0.01478 A29 A30 A31 A32 A33 1 -0.01107 -0.00131 -0.04303 0.04698 0.01188 A34 A35 A36 A37 A38 1 0.04450 0.08757 0.00421 0.01324 0.00008 A39 A40 A41 A42 A43 1 0.07435 0.08305 0.04931 -0.00124 -0.03666 A44 A45 A46 A47 A48 1 -0.01664 0.03607 -0.01843 0.00869 -0.01508 A49 A50 A51 A52 A53 1 0.00641 0.00497 -0.00831 0.00387 -0.02799 D1 D2 D3 D4 D5 1 -0.05536 0.01258 -0.06511 -0.08113 -0.01583 D6 D7 D8 D9 D10 1 0.05211 -0.02558 -0.04160 -0.02640 0.04154 D11 D12 D13 D14 D15 1 -0.03616 -0.05218 0.00373 0.03429 0.02816 D16 D17 D18 D19 D20 1 -0.03557 -0.00502 -0.01115 -0.03418 -0.00363 D21 D22 D23 D24 D25 1 -0.00976 0.00860 -0.03066 -0.00525 -0.04451 D26 D27 D28 D29 D30 1 -0.02838 -0.06765 0.08363 0.08353 0.06267 D31 D32 D33 D34 D35 1 0.06256 -0.00312 -0.00323 0.01824 0.01813 D36 D37 D38 D39 D40 1 0.01862 -0.01011 -0.00960 0.01402 -0.01471 D41 D42 D43 D44 D45 1 -0.01421 0.05160 0.02287 0.02337 0.06029 D46 D47 D48 D49 D50 1 0.03156 0.03207 -0.01242 0.02664 -0.00244 D51 D52 D53 D54 D55 1 0.03663 0.02232 0.06139 -0.09440 -0.05696 D56 D57 D58 D59 D60 1 -0.04874 -0.01131 -0.04571 -0.00827 -0.00386 D61 D62 D63 D64 D65 1 0.03358 0.00339 -0.02923 -0.21488 0.04564 D66 D67 D68 D69 D70 1 0.01302 -0.17263 0.21198 0.17937 -0.00628 D71 D72 D73 D74 D75 1 0.03231 0.04809 0.00124 0.01702 -0.12933 D76 D77 D78 D79 D80 1 -0.11354 -0.06300 -0.06410 -0.02328 -0.02437 D81 D82 D83 D84 D85 1 0.14902 0.14792 -0.01254 -0.02266 0.03830 D86 D87 D88 D89 D90 1 0.02817 0.02241 0.02299 -0.01508 -0.02863 RFO step: Lambda0=1.356321256D-04 Lambda=-4.18607726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.02518125 RMS(Int)= 0.00069909 Iteration 2 RMS(Cart)= 0.00075466 RMS(Int)= 0.00035393 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00035393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 -0.00038 0.00000 -0.00102 -0.00107 2.89148 R2 2.94339 -0.00013 0.00000 -0.00058 -0.00062 2.94277 R3 2.04006 -0.00004 0.00000 0.00013 0.00013 2.04019 R4 2.05012 0.00009 0.00000 0.00016 0.00016 2.05029 R5 4.25340 -0.00315 0.00000 -0.00304 -0.00325 4.25015 R6 2.02946 -0.00011 0.00000 -0.00018 -0.00018 2.02929 R7 2.62695 -0.00138 0.00000 -0.00806 -0.00809 2.61885 R8 3.97428 0.00538 0.00000 0.03982 0.04043 4.01471 R9 2.89856 -0.00046 0.00000 -0.00085 -0.00083 2.89772 R10 4.41163 -0.00544 0.00000 -0.00930 -0.00977 4.40186 R11 2.02977 -0.00011 0.00000 -0.00018 -0.00018 2.02959 R12 2.62599 -0.00174 0.00000 -0.01126 -0.01151 2.61448 R13 4.08813 0.00519 0.00000 0.04085 0.04122 4.12935 R14 2.04133 -0.00003 0.00000 0.00011 0.00011 2.04144 R15 2.04974 0.00010 0.00000 0.00021 0.00021 2.04996 R16 2.58240 0.00008 0.00000 -0.00391 -0.00287 2.57953 R17 2.82567 -0.00019 0.00000 -0.00072 -0.00042 2.82525 R18 1.99973 0.00024 0.00000 0.00026 0.00016 1.99989 R19 2.82112 -0.00029 0.00000 0.00000 0.00015 2.82126 R20 1.99271 0.00004 0.00000 0.00042 0.00049 1.99320 R21 2.02999 -0.00009 0.00000 -0.00042 -0.00042 2.02957 R22 2.66128 -0.00243 0.00000 0.00549 0.00519 2.66646 R23 2.02936 -0.00004 0.00000 -0.00039 -0.00039 2.02897 R24 2.65316 0.00026 0.00000 0.00066 0.00001 2.65317 R25 2.24535 0.00034 0.00000 -0.00003 -0.00003 2.24532 R26 2.65362 0.00016 0.00000 0.00053 0.00001 2.65363 R27 2.24504 0.00030 0.00000 -0.00001 -0.00001 2.24503 A1 1.96902 0.00014 0.00000 0.00114 0.00099 1.97002 A2 1.94178 0.00004 0.00000 -0.00005 -0.00003 1.94175 A3 1.83184 0.00008 0.00000 0.00095 0.00101 1.83286 A4 1.95485 0.00003 0.00000 -0.00047 -0.00032 1.95453 A5 1.88188 -0.00014 0.00000 -0.00024 -0.00031 1.88156 A6 1.87680 -0.00017 0.00000 -0.00139 -0.00141 1.87539 A7 1.71100 -0.00243 0.00000 -0.01158 -0.01137 1.69963 A8 2.00259 0.00014 0.00000 0.00065 0.00072 2.00331 A9 2.03752 0.00088 0.00000 0.00684 0.00675 2.04426 A10 2.19720 -0.00225 0.00000 -0.01248 -0.01246 2.18474 A11 1.72685 0.00088 0.00000 0.00351 0.00338 1.73023 A12 1.76079 -0.00216 0.00000 -0.01248 -0.01235 1.74844 A13 2.10828 0.00095 0.00000 0.00355 0.00327 2.11155 A14 1.48945 -0.00008 0.00000 -0.00082 -0.00098 1.48846 A15 1.52353 -0.00104 0.00000 -0.00625 -0.00603 1.51749 A16 1.70251 -0.00126 0.00000 -0.00732 -0.00726 1.69525 A17 2.00600 0.00005 0.00000 -0.00045 -0.00054 2.00546 A18 2.01773 0.00105 0.00000 0.00808 0.00810 2.02583 A19 2.16426 -0.00062 0.00000 -0.00531 -0.00550 2.15877 A20 1.83332 -0.00136 0.00000 -0.00687 -0.00698 1.82634 A21 1.69754 -0.00126 0.00000 -0.00674 -0.00658 1.69096 A22 2.10453 0.00115 0.00000 0.00464 0.00443 2.10896 A23 1.65205 -0.00223 0.00000 -0.01365 -0.01365 1.63840 A24 1.42476 -0.00057 0.00000 0.00019 0.00036 1.42512 A25 1.97669 0.00019 0.00000 0.00208 0.00200 1.97869 A26 1.95602 0.00012 0.00000 -0.00045 -0.00038 1.95564 A27 1.87410 -0.00006 0.00000 -0.00015 -0.00018 1.87393 A28 1.93701 0.00009 0.00000 -0.00003 0.00002 1.93703 A29 1.83622 -0.00019 0.00000 -0.00043 -0.00043 1.83578 A30 1.87573 -0.00019 0.00000 -0.00122 -0.00123 1.87449 A31 1.84298 0.00151 0.00000 0.00931 0.00900 1.85197 A32 2.46719 -0.00465 0.00000 -0.03557 -0.03676 2.43043 A33 1.89298 0.00007 0.00000 0.00121 0.00047 1.89345 A34 2.06190 0.00137 0.00000 0.01131 0.01108 2.07298 A35 1.90993 0.00023 0.00000 0.01189 0.01276 1.92270 A36 1.91183 -0.00079 0.00000 -0.00551 -0.00554 1.90630 A37 2.35742 -0.00324 0.00000 -0.02227 -0.02407 2.33336 A38 1.89658 0.00020 0.00000 -0.00027 -0.00044 1.89614 A39 2.06435 0.00107 0.00000 0.01151 0.01127 2.07563 A40 1.96251 0.00025 0.00000 0.00973 0.01010 1.97261 A41 2.11019 0.00035 0.00000 0.00370 0.00329 2.11348 A42 2.07632 0.00098 0.00000 0.00231 0.00218 2.07851 A43 2.05890 0.00073 0.00000 0.00571 0.00532 2.06422 A44 2.07799 0.00092 0.00000 0.00259 0.00265 2.08063 A45 2.09761 0.00076 0.00000 0.00528 0.00476 2.10237 A46 2.06163 0.00074 0.00000 0.00585 0.00528 2.06691 A47 1.84371 -0.00030 0.00000 0.00058 0.00101 1.84472 A48 2.30458 0.00007 0.00000 -0.00079 -0.00101 2.30357 A49 2.13465 0.00023 0.00000 0.00032 0.00010 2.13474 A50 1.84454 -0.00024 0.00000 -0.00001 0.00066 1.84520 A51 2.30237 0.00000 0.00000 -0.00046 -0.00079 2.30158 A52 2.13560 0.00024 0.00000 0.00058 0.00023 2.13584 A53 1.94210 0.00021 0.00000 -0.00183 -0.00202 1.94008 D1 -1.22832 0.00035 0.00000 0.00190 0.00171 -1.22661 D2 -3.03928 0.00055 0.00000 0.00365 0.00349 -3.03579 D3 0.63115 -0.00326 0.00000 -0.01709 -0.01711 0.61404 D4 -1.24359 -0.00087 0.00000 -0.00490 -0.00516 -1.24875 D5 0.98574 0.00053 0.00000 0.00214 0.00206 0.98780 D6 -0.82522 0.00074 0.00000 0.00389 0.00384 -0.82138 D7 2.84521 -0.00308 0.00000 -0.01685 -0.01676 2.82845 D8 0.97047 -0.00069 0.00000 -0.00466 -0.00481 0.96566 D9 3.01046 0.00039 0.00000 0.00101 0.00095 3.01141 D10 1.19950 0.00060 0.00000 0.00277 0.00273 1.20223 D11 -1.41326 -0.00322 0.00000 -0.01798 -0.01787 -1.43113 D12 2.99519 -0.00083 0.00000 -0.00579 -0.00591 2.98927 D13 0.01448 0.00007 0.00000 0.00068 0.00065 0.01513 D14 2.22234 0.00044 0.00000 0.00198 0.00201 2.22435 D15 -2.00488 0.00024 0.00000 0.00015 0.00018 -2.00469 D16 -2.19261 -0.00012 0.00000 0.00020 0.00014 -2.19248 D17 0.01524 0.00026 0.00000 0.00151 0.00150 0.01674 D18 2.07121 0.00005 0.00000 -0.00033 -0.00033 2.07088 D19 2.02909 0.00016 0.00000 0.00233 0.00225 2.03134 D20 -2.04624 0.00053 0.00000 0.00363 0.00360 -2.04264 D21 0.00973 0.00033 0.00000 0.00180 0.00178 0.01151 D22 1.16838 0.00063 0.00000 0.00003 0.00007 1.16844 D23 -1.46907 0.00896 0.00000 0.06847 0.06780 -1.40127 D24 -3.07719 0.00038 0.00000 -0.00132 -0.00120 -3.07839 D25 0.56855 0.00871 0.00000 0.06711 0.06652 0.63508 D26 -0.91438 0.00101 0.00000 -0.00033 -0.00051 -0.91490 D27 2.73136 0.00933 0.00000 0.06810 0.06722 2.79857 D28 -0.66059 0.00302 0.00000 0.01598 0.01594 -0.64466 D29 2.15408 0.01149 0.00000 0.06438 0.06435 2.21844 D30 1.16935 -0.00075 0.00000 -0.00240 -0.00223 1.16712 D31 -2.29916 0.00772 0.00000 0.04600 0.04619 -2.25298 D32 3.04366 -0.00078 0.00000 -0.00526 -0.00530 3.03836 D33 -0.42485 0.00769 0.00000 0.04313 0.04312 -0.38173 D34 1.59607 0.00006 0.00000 -0.00009 -0.00005 1.59602 D35 -1.87244 0.00853 0.00000 0.04831 0.04836 -1.82408 D36 1.10999 0.00130 0.00000 0.00644 0.00660 1.11659 D37 -1.10789 0.00091 0.00000 0.00539 0.00548 -1.10241 D38 -3.13147 0.00120 0.00000 0.00709 0.00716 -3.12431 D39 3.03867 -0.00093 0.00000 -0.00558 -0.00550 3.03317 D40 0.82079 -0.00132 0.00000 -0.00663 -0.00662 0.81417 D41 -1.20279 -0.00103 0.00000 -0.00494 -0.00494 -1.20773 D42 -0.66716 0.00313 0.00000 0.01597 0.01598 -0.65118 D43 -2.88504 0.00275 0.00000 0.01492 0.01487 -2.87018 D44 1.37456 0.00303 0.00000 0.01661 0.01655 1.39111 D45 1.03265 0.00280 0.00000 0.01920 0.01929 1.05194 D46 -1.18523 0.00241 0.00000 0.01815 0.01817 -1.16706 D47 3.07438 0.00270 0.00000 0.01984 0.01985 3.09423 D48 -1.01963 -0.00038 0.00000 -0.00374 -0.00395 -1.02358 D49 1.54231 -0.00878 0.00000 -0.06605 -0.06569 1.47662 D50 -3.08649 0.00044 0.00000 0.00154 0.00133 -3.08516 D51 -0.52455 -0.00796 0.00000 -0.06077 -0.06041 -0.58495 D52 1.02510 0.00017 0.00000 0.00159 0.00151 1.02661 D53 -2.69615 -0.00823 0.00000 -0.06071 -0.06022 -2.75637 D54 -2.12545 -0.01123 0.00000 -0.06488 -0.06489 -2.19035 D55 0.71844 -0.00317 0.00000 -0.01888 -0.01891 0.69953 D56 2.37752 -0.00939 0.00000 -0.05498 -0.05507 2.32245 D57 -1.06177 -0.00134 0.00000 -0.00897 -0.00909 -1.07086 D58 0.41780 -0.00730 0.00000 -0.04368 -0.04365 0.37415 D59 -3.02149 0.00075 0.00000 0.00232 0.00234 -3.01915 D60 1.99697 -0.01041 0.00000 -0.06021 -0.06009 1.93688 D61 -1.44232 -0.00236 0.00000 -0.01420 -0.01411 -1.45642 D62 -0.06970 -0.00042 0.00000 0.00104 0.00123 -0.06847 D63 -2.79069 0.00680 0.00000 0.05356 0.05476 -2.73593 D64 1.22808 0.00530 0.00000 0.02960 0.03026 1.25834 D65 2.74827 -0.00745 0.00000 -0.05562 -0.05683 2.69144 D66 0.02728 -0.00022 0.00000 -0.00311 -0.00329 0.02399 D67 -2.23713 -0.00173 0.00000 -0.02706 -0.02780 -2.26493 D68 -1.34998 -0.00599 0.00000 -0.02926 -0.02968 -1.37966 D69 2.21221 0.00123 0.00000 0.02326 0.02386 2.23607 D70 -0.05220 -0.00027 0.00000 -0.00070 -0.00065 -0.05285 D71 2.65918 -0.00770 0.00000 -0.06359 -0.06250 2.59668 D72 -0.52212 -0.00779 0.00000 -0.06029 -0.05947 -0.58159 D73 0.03027 0.00058 0.00000 0.00499 0.00508 0.03535 D74 3.13216 0.00049 0.00000 0.00830 0.00811 3.14027 D75 -2.24151 -0.00141 0.00000 -0.01923 -0.01932 -2.26083 D76 0.86038 -0.00150 0.00000 -0.01592 -0.01629 0.84409 D77 -2.64022 0.00837 0.00000 0.06311 0.06285 -2.57737 D78 0.52578 0.00804 0.00000 0.05802 0.05763 0.58341 D79 -0.07484 -0.00020 0.00000 0.00007 0.00027 -0.07457 D80 3.09116 -0.00053 0.00000 -0.00503 -0.00495 3.08621 D81 2.24453 0.00165 0.00000 0.02385 0.02424 2.26876 D82 -0.87266 0.00132 0.00000 0.01875 0.01902 -0.85364 D83 -0.03869 0.00018 0.00000 0.00241 0.00247 -0.03622 D84 -2.86010 -0.00813 0.00000 -0.04490 -0.04488 -2.90497 D85 2.81395 0.00792 0.00000 0.04674 0.04683 2.86078 D86 -0.00745 -0.00038 0.00000 -0.00057 -0.00052 -0.00798 D87 0.09620 0.00059 0.00000 0.00314 0.00298 0.09918 D88 -3.06684 0.00088 0.00000 0.00760 0.00755 -3.05929 D89 -0.08039 -0.00073 0.00000 -0.00493 -0.00488 -0.08527 D90 3.09618 -0.00064 0.00000 -0.00781 -0.00752 3.08866 Item Value Threshold Converged? Maximum Force 0.011494 0.000450 NO RMS Force 0.003446 0.000300 NO Maximum Displacement 0.114819 0.001800 NO RMS Displacement 0.025700 0.001200 NO Predicted change in Energy=-1.293804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019805 -0.290077 0.065246 2 6 0 -0.133078 0.246250 1.493790 3 6 0 2.469207 0.173347 0.575997 4 6 0 1.447431 -0.319565 -0.455678 5 1 0 -0.502447 -1.250957 -0.031467 6 1 0 -0.574286 0.415416 -0.544654 7 1 0 1.722385 -1.291575 -0.838579 8 1 0 1.512971 0.383817 -1.278921 9 6 0 0.818581 -1.504801 2.536160 10 6 0 2.127467 -1.510573 2.148756 11 1 0 3.496602 0.065838 0.282051 12 1 0 -1.116432 0.185046 1.920905 13 6 0 2.066667 1.229581 1.373784 14 1 0 2.651127 2.128125 1.440936 15 6 0 0.742735 1.255474 1.861169 16 1 0 0.372630 2.169007 2.286932 17 6 0 2.668000 -2.892369 2.314160 18 6 0 0.456593 -2.877880 3.003947 19 8 0 1.634084 -3.636503 2.904491 20 8 0 3.726877 -3.367390 2.059419 21 8 0 -0.557891 -3.330259 3.425327 22 1 0 0.499232 -0.783185 3.241338 23 1 0 2.774074 -0.766933 2.524805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530103 0.000000 3 C 2.582790 2.760352 0.000000 4 C 1.557245 2.572661 1.533408 0.000000 5 H 1.079623 2.168979 3.350878 2.202152 0.000000 6 H 1.084965 2.092496 3.252277 2.153010 1.745084 7 H 2.203434 3.353744 2.169047 1.080286 2.367057 8 H 2.147166 3.227434 2.097476 1.084790 2.879329 9 C 2.878169 2.249082 3.063166 3.278923 2.898665 10 C 3.231315 2.936915 2.329365 2.943472 3.425963 11 H 3.541016 3.830853 1.074013 2.211760 4.221923 12 H 2.207216 1.073852 3.829584 3.532162 2.500167 13 C 2.893959 2.412513 1.383522 2.475932 3.837727 14 H 3.856696 3.360958 2.145314 3.322231 4.850896 15 C 2.489083 1.385838 2.409019 2.888793 3.378571 16 H 3.337212 2.140515 3.362378 3.856176 4.223373 17 C 4.365069 4.286021 3.529780 3.972546 4.271760 18 C 3.944571 3.519726 4.388113 4.415398 3.574965 19 O 4.689907 4.493185 4.542496 4.725215 4.344588 20 O 5.242537 5.317667 4.039689 4.561888 5.170906 21 O 4.563155 4.086896 5.436659 5.305450 4.034352 22 H 3.255781 2.124494 3.449608 3.844731 3.454479 23 H 3.752676 3.246700 2.185160 3.292932 4.183826 6 7 8 9 10 6 H 0.000000 7 H 2.876614 0.000000 8 H 2.212869 1.744905 0.000000 9 C 3.888280 3.500170 4.313224 0.000000 10 C 4.273565 3.022618 3.964251 1.365027 0.000000 11 H 4.168666 2.499246 2.544118 3.836627 2.800748 12 H 2.534950 4.225404 4.146342 2.641665 3.667413 13 C 3.364210 3.371841 2.838793 3.222682 2.848284 14 H 4.156829 4.213443 3.425731 4.213774 3.743708 15 C 2.868489 3.838726 3.348614 2.842619 3.106638 16 H 3.462602 4.854512 4.147600 3.709157 4.078952 17 C 5.443040 3.660122 4.997772 2.322710 1.492949 18 C 4.949856 4.345526 5.486124 1.495060 2.322219 19 O 5.761210 4.417812 5.803325 2.311897 2.309576 20 O 6.292123 4.089668 5.487936 3.486360 2.452317 21 O 5.458122 5.247551 6.341355 2.453078 3.485977 22 H 4.113736 4.289556 4.777269 1.058296 2.091406 23 H 4.693724 3.562815 4.169285 2.090104 1.054758 11 12 13 14 15 11 H 0.000000 12 H 4.896951 0.000000 13 C 2.142637 3.394483 0.000000 14 H 2.512145 4.266195 1.074003 0.000000 15 C 3.390078 2.146132 1.411032 2.140111 0.000000 16 H 4.266388 2.507465 2.141523 2.430828 1.073682 17 C 3.683346 4.893573 4.270408 5.095897 4.595264 18 C 5.031485 3.609557 4.703297 5.684986 4.297956 19 O 4.904436 4.810095 5.119469 6.033847 5.080793 20 O 3.872869 6.008046 4.935436 5.633866 5.505930 21 O 6.152445 3.864276 5.647059 6.635477 5.016688 22 H 4.296795 2.300301 3.161619 4.043244 2.473921 23 H 2.499099 4.050555 2.410672 3.093743 2.942258 16 17 18 19 20 16 H 0.000000 17 C 5.557607 0.000000 18 C 5.098257 2.316535 0.000000 19 O 5.972988 1.403997 1.404238 0.000000 20 O 6.477223 1.188174 3.438969 2.272961 0.000000 21 O 5.692428 3.439886 1.188018 2.273721 4.497368 22 H 3.105214 3.164154 2.108535 3.089139 4.300318 23 H 3.800429 2.138482 3.171182 3.110976 2.808343 21 22 23 21 O 0.000000 22 H 2.763865 0.000000 23 H 4.299253 2.385077 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.798886 -0.847894 1.315139 2 6 0 1.613209 -1.390459 -0.103439 3 6 0 1.716975 1.366421 -0.011852 4 6 0 1.869207 0.706991 1.364127 5 1 0 1.048763 -1.239898 1.985389 6 1 0 2.759360 -1.233847 1.640221 7 1 0 1.167039 1.122611 2.072108 8 1 0 2.865311 0.975694 1.699306 9 6 0 -0.507604 -0.703187 -0.400385 10 6 0 -0.462989 0.660765 -0.431075 11 1 0 1.656817 2.438621 0.004630 12 1 0 1.458506 -2.451445 -0.162890 13 6 0 2.311904 0.705755 -1.071906 14 1 0 3.010880 1.206397 -1.715547 15 6 0 2.239715 -0.702220 -1.130261 16 1 0 2.880043 -1.218648 -1.820244 17 6 0 -1.808118 1.190721 -0.058689 18 6 0 -1.895822 -1.124066 -0.038561 19 8 0 -2.633812 0.064254 0.084527 20 8 0 -2.212517 2.297819 0.091484 21 8 0 -2.388242 -2.196103 0.101600 22 1 0 -0.171581 -1.243015 -1.246355 23 1 0 -0.050745 1.138813 -1.276084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611991 0.6479486 0.5157439 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.7472840316 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.501897440 A.U. after 15 cycles Convg = 0.3082D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001851349 -0.004980621 0.002962078 2 6 -0.002491223 -0.002155516 -0.011622193 3 6 -0.008716270 -0.000318753 -0.009466876 4 6 0.000942618 -0.007129118 0.003478068 5 1 0.001071877 -0.000573692 0.000360729 6 1 -0.001405208 -0.001229447 -0.000292808 7 1 -0.001429296 -0.000837557 0.001113290 8 1 0.002194861 -0.001401004 -0.001108625 9 6 -0.002569183 0.019992086 0.036385200 10 6 0.023477303 0.016912402 0.024396846 11 1 0.000566505 0.001581054 0.001689877 12 1 0.000064581 0.003986847 0.000587149 13 6 -0.024974036 0.008157399 -0.021197409 14 1 0.011802846 -0.009208753 0.019095884 15 6 0.003737667 0.008836956 -0.034953496 16 1 0.002747292 -0.008774765 0.021087266 17 6 -0.014267055 -0.007388994 -0.017847066 18 6 0.001520458 -0.009408078 -0.026617713 19 8 -0.002049675 -0.001268430 -0.005867528 20 8 0.002006811 0.001100431 0.004384975 21 8 0.000959062 0.001163654 0.004514377 22 1 -0.001964575 -0.003633650 0.006102126 23 1 0.006923292 -0.003422452 0.002815849 ------------------------------------------------------------------- Cartesian Forces: Max 0.036385200 RMS 0.011274381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010506215 RMS 0.003307993 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 13 14 15 Eigenvalues --- -0.09916 -0.02184 -0.00121 -0.00084 0.00143 Eigenvalues --- 0.00290 0.00837 0.01114 0.01237 0.01396 Eigenvalues --- 0.01610 0.01843 0.02200 0.02270 0.02592 Eigenvalues --- 0.02910 0.03253 0.03332 0.03813 0.04146 Eigenvalues --- 0.04191 0.04241 0.04370 0.04511 0.04958 Eigenvalues --- 0.05482 0.06336 0.07238 0.07336 0.08086 Eigenvalues --- 0.08371 0.08801 0.09365 0.11617 0.11735 Eigenvalues --- 0.14875 0.15576 0.17416 0.17656 0.18755 Eigenvalues --- 0.19236 0.21235 0.23390 0.25123 0.26457 Eigenvalues --- 0.27128 0.28258 0.32700 0.32885 0.35003 Eigenvalues --- 0.35493 0.35961 0.36582 0.36991 0.37752 Eigenvalues --- 0.37850 0.37909 0.38087 0.38279 0.38368 Eigenvalues --- 0.64076 1.03190 1.042881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00646 0.00166 0.00196 -0.00329 0.47731 R6 R7 R8 R9 R10 1 0.00037 -0.10497 0.07747 0.00027 0.52804 R11 R12 R13 R14 R15 1 0.00427 -0.11506 0.05740 0.00088 -0.00285 R16 R17 R18 R19 R20 1 -0.09547 0.00586 -0.03031 0.01699 -0.04346 R21 R22 R23 R24 R25 1 0.00080 0.19908 0.00061 -0.01107 -0.00243 R26 R27 A1 A2 A3 1 -0.00371 -0.00202 0.01651 0.01147 -0.03084 A4 A5 A6 A7 A8 1 0.01242 -0.01551 0.00112 -0.02777 0.00333 A9 A10 A11 A12 A13 1 0.04368 -0.08069 -0.04968 -0.00341 -0.00502 A14 A15 A16 A17 A18 1 -0.03116 0.02453 -0.04104 0.00019 0.04534 A19 A20 A21 A22 A23 1 -0.09530 0.01507 -0.01804 -0.02022 0.02269 A24 A25 A26 A27 A28 1 0.02131 0.00007 0.01185 -0.01773 0.01492 A29 A30 A31 A32 A33 1 -0.01088 -0.00133 -0.04312 0.05097 0.01264 A34 A35 A36 A37 A38 1 0.04380 0.08203 0.00312 0.01974 -0.00003 A39 A40 A41 A42 A43 1 0.07323 0.07818 0.04873 -0.00197 -0.03793 A44 A45 A46 A47 A48 1 -0.01719 0.03614 -0.01888 0.00840 -0.01486 A49 A50 A51 A52 A53 1 0.00647 0.00435 -0.00796 0.00411 -0.02782 D1 D2 D3 D4 D5 1 -0.05683 0.01248 -0.06447 -0.07825 -0.01741 D6 D7 D8 D9 D10 1 0.05190 -0.02505 -0.03883 -0.02786 0.04145 D11 D12 D13 D14 D15 1 -0.03550 -0.04928 0.00387 0.03426 0.02831 D16 D17 D18 D19 D20 1 -0.03536 -0.00497 -0.01092 -0.03418 -0.00380 D21 D22 D23 D24 D25 1 -0.00974 0.00907 -0.03355 -0.00549 -0.04811 D26 D27 D28 D29 D30 1 -0.02804 -0.07066 0.08282 0.07996 0.06207 D31 D32 D33 D34 D35 1 0.05921 -0.00299 -0.00585 0.01790 0.01505 D36 D37 D38 D39 D40 1 0.01914 -0.00941 -0.00904 0.01431 -0.01424 D41 D42 D43 D44 D45 1 -0.01387 0.05092 0.02237 0.02273 0.05732 D46 D47 D48 D49 D50 1 0.02877 0.02914 -0.01326 0.02988 -0.00280 D51 D52 D53 D54 D55 1 0.04033 0.02141 0.06454 -0.09086 -0.05599 D56 D57 D58 D59 D60 1 -0.04490 -0.01003 -0.04344 -0.00857 -0.00098 D61 D62 D63 D64 D65 1 0.03389 0.00353 -0.03580 -0.21914 0.05216 D66 D67 D68 D69 D70 1 0.01283 -0.17051 0.21580 0.17647 -0.00687 D71 D72 D73 D74 D75 1 0.03426 0.05047 0.00178 0.01799 -0.12917 D76 D77 D78 D79 D80 1 -0.11296 -0.06716 -0.06801 -0.02344 -0.02429 D81 D82 D83 D84 D85 1 0.14836 0.14752 -0.01263 -0.01864 0.03364 D86 D87 D88 D89 D90 1 0.02763 0.02286 0.02331 -0.01558 -0.02956 RFO step: Lambda0=1.635796938D-04 Lambda=-4.05415656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.02579969 RMS(Int)= 0.00070805 Iteration 2 RMS(Cart)= 0.00079333 RMS(Int)= 0.00036542 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00036542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89148 -0.00028 0.00000 -0.00038 -0.00038 2.89109 R2 2.94277 -0.00021 0.00000 0.00067 0.00065 2.94341 R3 2.04019 0.00000 0.00000 0.00024 0.00024 2.04043 R4 2.05029 0.00008 0.00000 0.00025 0.00025 2.05053 R5 4.25015 -0.00250 0.00000 0.00936 0.00906 4.25921 R6 2.02929 -0.00005 0.00000 -0.00009 -0.00009 2.02920 R7 2.61885 -0.00105 0.00000 -0.00717 -0.00731 2.61155 R8 4.01471 0.00560 0.00000 0.04627 0.04683 4.06154 R9 2.89772 -0.00068 0.00000 -0.00371 -0.00373 2.89399 R10 4.40186 -0.00469 0.00000 -0.00817 -0.00859 4.39327 R11 2.02959 -0.00008 0.00000 -0.00030 -0.00030 2.02929 R12 2.61448 0.00007 0.00000 0.00162 0.00139 2.61587 R13 4.12935 0.00534 0.00000 0.03946 0.03994 4.16930 R14 2.04144 0.00000 0.00000 0.00020 0.00020 2.04164 R15 2.04996 0.00007 0.00000 0.00021 0.00021 2.05016 R16 2.57953 -0.00058 0.00000 -0.00415 -0.00295 2.57658 R17 2.82525 -0.00019 0.00000 -0.00090 -0.00061 2.82465 R18 1.99989 0.00016 0.00000 -0.00018 -0.00026 1.99963 R19 2.82126 -0.00035 0.00000 -0.00081 -0.00059 2.82068 R20 1.99320 0.00010 0.00000 0.00097 0.00100 1.99421 R21 2.02957 -0.00009 0.00000 -0.00034 -0.00034 2.02923 R22 2.66646 -0.00343 0.00000 -0.00645 -0.00683 2.65964 R23 2.02897 -0.00005 0.00000 -0.00026 -0.00026 2.02871 R24 2.65317 0.00023 0.00000 0.00068 -0.00001 2.65316 R25 2.24532 0.00041 0.00000 0.00009 0.00009 2.24542 R26 2.65363 0.00008 0.00000 0.00016 -0.00047 2.65315 R27 2.24503 0.00034 0.00000 0.00012 0.00012 2.24515 A1 1.97002 0.00014 0.00000 0.00192 0.00180 1.97182 A2 1.94175 0.00002 0.00000 -0.00041 -0.00039 1.94136 A3 1.83286 0.00011 0.00000 0.00129 0.00134 1.83420 A4 1.95453 -0.00001 0.00000 -0.00069 -0.00055 1.95399 A5 1.88156 -0.00010 0.00000 -0.00079 -0.00086 1.88070 A6 1.87539 -0.00017 0.00000 -0.00140 -0.00142 1.87397 A7 1.69963 -0.00215 0.00000 -0.01190 -0.01176 1.68787 A8 2.00331 0.00012 0.00000 0.00070 0.00074 2.00405 A9 2.04426 0.00088 0.00000 0.00568 0.00567 2.04993 A10 2.18474 -0.00212 0.00000 -0.01462 -0.01465 2.17009 A11 1.73023 0.00076 0.00000 0.00280 0.00264 1.73287 A12 1.74844 -0.00181 0.00000 -0.00949 -0.00933 1.73911 A13 2.11155 0.00066 0.00000 0.00318 0.00292 2.11447 A14 1.48846 -0.00013 0.00000 -0.00257 -0.00269 1.48578 A15 1.51749 -0.00074 0.00000 -0.00060 -0.00045 1.51704 A16 1.69525 -0.00105 0.00000 -0.00617 -0.00608 1.68916 A17 2.00546 -0.00004 0.00000 0.00216 0.00216 2.00762 A18 2.02583 0.00095 0.00000 0.00583 0.00584 2.03167 A19 2.15877 -0.00057 0.00000 -0.00485 -0.00499 2.15378 A20 1.82634 -0.00124 0.00000 -0.00640 -0.00652 1.81982 A21 1.69096 -0.00121 0.00000 -0.00720 -0.00704 1.68392 A22 2.10896 0.00105 0.00000 0.00314 0.00287 2.11183 A23 1.63840 -0.00210 0.00000 -0.01346 -0.01351 1.62489 A24 1.42512 -0.00042 0.00000 -0.00023 -0.00003 1.42509 A25 1.97869 0.00000 0.00000 0.00071 0.00058 1.97927 A26 1.95564 0.00017 0.00000 0.00006 0.00017 1.95580 A27 1.87393 0.00001 0.00000 -0.00017 -0.00020 1.87372 A28 1.93703 0.00011 0.00000 0.00061 0.00066 1.93769 A29 1.83578 -0.00012 0.00000 0.00005 0.00007 1.83585 A30 1.87449 -0.00021 0.00000 -0.00143 -0.00145 1.87304 A31 1.85197 0.00129 0.00000 0.00416 0.00388 1.85585 A32 2.43043 -0.00511 0.00000 -0.03427 -0.03567 2.39475 A33 1.89345 0.00010 0.00000 0.00070 0.00004 1.89349 A34 2.07298 0.00137 0.00000 0.01347 0.01321 2.08619 A35 1.92270 0.00069 0.00000 0.01428 0.01494 1.93764 A36 1.90630 -0.00066 0.00000 -0.00162 -0.00176 1.90454 A37 2.33336 -0.00400 0.00000 -0.03142 -0.03306 2.30030 A38 1.89614 0.00032 0.00000 0.00017 -0.00021 1.89593 A39 2.07563 0.00103 0.00000 0.01118 0.01090 2.08653 A40 1.97261 0.00054 0.00000 0.01223 0.01273 1.98534 A41 2.11348 0.00013 0.00000 -0.00128 -0.00169 2.11180 A42 2.07851 0.00073 0.00000 0.00355 0.00351 2.08202 A43 2.06422 0.00074 0.00000 0.00707 0.00670 2.07092 A44 2.08063 0.00089 0.00000 0.00317 0.00315 2.08378 A45 2.10237 0.00043 0.00000 0.00150 0.00100 2.10337 A46 2.06691 0.00059 0.00000 0.00692 0.00642 2.07333 A47 1.84472 -0.00031 0.00000 0.00055 0.00112 1.84585 A48 2.30357 0.00003 0.00000 -0.00077 -0.00106 2.30251 A49 2.13474 0.00029 0.00000 0.00029 0.00000 2.13474 A50 1.84520 -0.00022 0.00000 0.00040 0.00108 1.84628 A51 2.30158 -0.00008 0.00000 -0.00085 -0.00119 2.30038 A52 2.13584 0.00030 0.00000 0.00065 0.00030 2.13613 A53 1.94008 0.00006 0.00000 -0.00208 -0.00229 1.93779 D1 -1.22661 0.00031 0.00000 0.00126 0.00102 -1.22559 D2 -3.03579 0.00051 0.00000 0.00396 0.00381 -3.03198 D3 0.61404 -0.00277 0.00000 -0.01491 -0.01493 0.59911 D4 -1.24875 -0.00090 0.00000 -0.00818 -0.00835 -1.25710 D5 0.98780 0.00042 0.00000 0.00154 0.00140 0.98921 D6 -0.82138 0.00063 0.00000 0.00424 0.00420 -0.81718 D7 2.82845 -0.00266 0.00000 -0.01463 -0.01454 2.81390 D8 0.96566 -0.00079 0.00000 -0.00790 -0.00797 0.95770 D9 3.01141 0.00029 0.00000 0.00042 0.00030 3.01171 D10 1.20223 0.00050 0.00000 0.00312 0.00309 1.20532 D11 -1.43113 -0.00279 0.00000 -0.01575 -0.01565 -1.44678 D12 2.98927 -0.00092 0.00000 -0.00902 -0.00907 2.98020 D13 0.01513 0.00007 0.00000 0.00045 0.00043 0.01557 D14 2.22435 0.00037 0.00000 0.00192 0.00195 2.22630 D15 -2.00469 0.00021 0.00000 0.00010 0.00015 -2.00454 D16 -2.19248 -0.00006 0.00000 0.00001 -0.00005 -2.19253 D17 0.01674 0.00023 0.00000 0.00147 0.00147 0.01820 D18 2.07088 0.00008 0.00000 -0.00034 -0.00033 2.07055 D19 2.03134 0.00022 0.00000 0.00261 0.00253 2.03387 D20 -2.04264 0.00051 0.00000 0.00408 0.00406 -2.03858 D21 0.01151 0.00036 0.00000 0.00226 0.00226 0.01376 D22 1.16844 0.00049 0.00000 0.00102 0.00117 1.16961 D23 -1.40127 0.00879 0.00000 0.06839 0.06777 -1.33350 D24 -3.07839 0.00025 0.00000 -0.00054 -0.00035 -3.07874 D25 0.63508 0.00855 0.00000 0.06683 0.06625 0.70133 D26 -0.91490 0.00063 0.00000 0.00077 0.00067 -0.91423 D27 2.79857 0.00893 0.00000 0.06814 0.06727 2.86584 D28 -0.64466 0.00259 0.00000 0.01426 0.01424 -0.63042 D29 2.21844 0.01051 0.00000 0.06276 0.06271 2.28114 D30 1.16712 -0.00068 0.00000 -0.00327 -0.00309 1.16403 D31 -2.25298 0.00723 0.00000 0.04522 0.04538 -2.20759 D32 3.03836 -0.00075 0.00000 -0.00515 -0.00516 3.03320 D33 -0.38173 0.00716 0.00000 0.04334 0.04331 -0.33843 D34 1.59602 -0.00006 0.00000 -0.00134 -0.00134 1.59468 D35 -1.82408 0.00786 0.00000 0.04715 0.04713 -1.77695 D36 1.11659 0.00118 0.00000 0.00685 0.00703 1.12362 D37 -1.10241 0.00086 0.00000 0.00569 0.00579 -1.09662 D38 -3.12431 0.00112 0.00000 0.00705 0.00713 -3.11717 D39 3.03317 -0.00082 0.00000 -0.00314 -0.00304 3.03013 D40 0.81417 -0.00114 0.00000 -0.00430 -0.00429 0.80989 D41 -1.20773 -0.00088 0.00000 -0.00294 -0.00294 -1.21067 D42 -0.65118 0.00289 0.00000 0.01695 0.01695 -0.63423 D43 -2.87018 0.00257 0.00000 0.01579 0.01571 -2.85447 D44 1.39111 0.00283 0.00000 0.01715 0.01705 1.40816 D45 1.05194 0.00270 0.00000 0.01812 0.01828 1.07022 D46 -1.16706 0.00238 0.00000 0.01696 0.01703 -1.15002 D47 3.09423 0.00264 0.00000 0.01832 0.01838 3.11261 D48 -1.02358 -0.00056 0.00000 -0.00301 -0.00316 -1.02675 D49 1.47662 -0.00864 0.00000 -0.06448 -0.06389 1.41273 D50 -3.08516 0.00022 0.00000 -0.00129 -0.00150 -3.08666 D51 -0.58495 -0.00787 0.00000 -0.06276 -0.06223 -0.64718 D52 1.02661 -0.00004 0.00000 0.00028 0.00024 1.02684 D53 -2.75637 -0.00812 0.00000 -0.06119 -0.06049 -2.81687 D54 -2.19035 -0.01030 0.00000 -0.06205 -0.06200 -2.25235 D55 0.69953 -0.00288 0.00000 -0.01824 -0.01826 0.68128 D56 2.32245 -0.00868 0.00000 -0.05257 -0.05265 2.26979 D57 -1.07086 -0.00127 0.00000 -0.00876 -0.00891 -1.07977 D58 0.37415 -0.00672 0.00000 -0.04093 -0.04089 0.33327 D59 -3.01915 0.00070 0.00000 0.00288 0.00286 -3.01629 D60 1.93688 -0.00960 0.00000 -0.05735 -0.05724 1.87964 D61 -1.45642 -0.00218 0.00000 -0.01354 -0.01350 -1.46992 D62 -0.06847 -0.00030 0.00000 -0.00092 -0.00086 -0.06934 D63 -2.73593 0.00727 0.00000 0.05676 0.05797 -2.67796 D64 1.25834 0.00519 0.00000 0.02816 0.02875 1.28708 D65 2.69144 -0.00787 0.00000 -0.05899 -0.06024 2.63120 D66 0.02399 -0.00030 0.00000 -0.00131 -0.00141 0.02258 D67 -2.26493 -0.00238 0.00000 -0.02991 -0.03063 -2.29556 D68 -1.37966 -0.00567 0.00000 -0.02708 -0.02759 -1.40725 D69 2.23607 0.00190 0.00000 0.03060 0.03124 2.26731 D70 -0.05285 -0.00018 0.00000 0.00199 0.00202 -0.05083 D71 2.59668 -0.00766 0.00000 -0.06520 -0.06426 2.53242 D72 -0.58159 -0.00754 0.00000 -0.05866 -0.05789 -0.63948 D73 0.03535 0.00057 0.00000 0.00279 0.00279 0.03815 D74 3.14027 0.00069 0.00000 0.00933 0.00917 -3.13375 D75 -2.26083 -0.00185 0.00000 -0.02650 -0.02674 -2.28757 D76 0.84409 -0.00173 0.00000 -0.01997 -0.02036 0.82373 D77 -2.57737 0.00822 0.00000 0.06095 0.06032 -2.51705 D78 0.58341 0.00778 0.00000 0.05665 0.05603 0.63944 D79 -0.07457 -0.00006 0.00000 -0.00065 -0.00051 -0.07509 D80 3.08621 -0.00051 0.00000 -0.00495 -0.00481 3.08140 D81 2.26876 0.00215 0.00000 0.02600 0.02635 2.29511 D82 -0.85364 0.00170 0.00000 0.02170 0.02206 -0.83158 D83 -0.03622 0.00030 0.00000 0.00329 0.00332 -0.03290 D84 -2.90497 -0.00742 0.00000 -0.04337 -0.04346 -2.94843 D85 2.86078 0.00742 0.00000 0.04467 0.04483 2.90561 D86 -0.00798 -0.00031 0.00000 -0.00199 -0.00195 -0.00992 D87 0.09918 0.00044 0.00000 0.00236 0.00222 0.10140 D88 -3.05929 0.00083 0.00000 0.00613 0.00599 -3.05330 D89 -0.08527 -0.00062 0.00000 -0.00313 -0.00303 -0.08831 D90 3.08866 -0.00072 0.00000 -0.00885 -0.00862 3.08004 Item Value Threshold Converged? Maximum Force 0.010506 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.114961 0.001800 NO RMS Displacement 0.026383 0.001200 NO Predicted change in Energy=-1.246008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017615 -0.312905 0.079573 2 6 0 -0.137453 0.258442 1.493715 3 6 0 2.468123 0.176497 0.577497 4 6 0 1.450355 -0.347053 -0.440018 5 1 0 -0.494310 -1.278965 0.006456 6 1 0 -0.575697 0.372219 -0.550176 7 1 0 1.730738 -1.326414 -0.799856 8 1 0 1.512038 0.335784 -1.280812 9 6 0 0.830835 -1.474674 2.560804 10 6 0 2.138175 -1.481240 2.173690 11 1 0 3.496682 0.065632 0.289497 12 1 0 -1.120193 0.198620 1.922314 13 6 0 2.059257 1.237357 1.367165 14 1 0 2.661991 2.121050 1.461474 15 6 0 0.737404 1.267350 1.849489 16 1 0 0.373663 2.168658 2.305378 17 6 0 2.660847 -2.875086 2.283107 18 6 0 0.450925 -2.860956 2.970845 19 8 0 1.618441 -3.630313 2.843657 20 8 0 3.712712 -3.352661 2.004940 21 8 0 -0.572416 -3.317675 3.365459 22 1 0 0.501273 -0.764561 3.272723 23 1 0 2.796949 -0.749269 2.552991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529901 0.000000 3 C 2.581926 2.763186 0.000000 4 C 1.557587 2.574312 1.531435 0.000000 5 H 1.079748 2.168619 3.349697 2.202163 0.000000 6 H 1.085096 2.093440 3.251891 2.152760 1.744383 7 H 2.203936 3.355945 2.167851 1.080391 2.367114 8 H 2.147390 3.228746 2.095897 1.084899 2.879220 9 C 2.868115 2.253875 3.056236 3.265006 2.884269 10 C 3.224557 2.944035 2.324820 2.931032 3.415816 11 H 3.540854 3.833308 1.073856 2.211324 4.220909 12 H 2.207495 1.073804 3.832106 3.533567 2.499100 13 C 2.893891 2.408282 1.384259 2.479320 3.834594 14 H 3.874800 3.362622 2.144828 3.342942 4.862038 15 C 2.489953 1.381971 2.409007 2.890751 3.376035 16 H 3.356407 2.137513 3.367647 3.876244 4.233737 17 C 4.312134 4.274649 3.501201 3.907897 4.205444 18 C 3.882209 3.501249 4.361573 4.353453 3.490525 19 O 4.617579 4.475256 4.511013 4.646565 4.247618 20 O 5.182904 5.303318 4.005190 4.486620 5.098351 21 O 4.487036 4.059709 5.406186 5.234296 3.930056 22 H 3.266412 2.149274 3.466747 3.854804 3.453158 23 H 3.772265 3.278454 2.206297 3.306539 4.194974 6 7 8 9 10 6 H 0.000000 7 H 2.875298 0.000000 8 H 2.212192 1.744148 0.000000 9 C 3.881693 3.482217 4.301140 0.000000 10 C 4.268472 3.005320 3.953126 1.363465 0.000000 11 H 4.169330 2.498607 2.545125 3.825979 2.790795 12 H 2.537680 4.226552 4.148189 2.648413 3.674518 13 C 3.371593 3.372955 2.850274 3.207632 2.836808 14 H 4.193777 4.226801 3.468385 4.182211 3.709195 15 C 2.878174 3.838405 3.356584 2.834324 3.101937 16 H 3.504663 4.868229 4.185222 3.680777 4.056181 17 C 5.389592 3.573254 4.932643 2.321037 1.492637 18 C 4.889269 4.267426 5.424177 1.494738 2.320751 19 O 5.687935 4.312278 5.722979 2.312381 2.310301 20 O 6.228467 3.987578 5.407750 3.484398 2.451502 21 O 5.380290 5.159408 6.267420 2.452190 3.484266 22 H 4.131185 4.291055 4.792399 1.058159 2.097844 23 H 4.718275 3.565317 4.186452 2.095680 1.055288 11 12 13 14 15 11 H 0.000000 12 H 4.898909 0.000000 13 C 2.144877 3.390585 0.000000 14 H 2.508980 4.267672 1.073823 0.000000 15 C 3.389884 2.144331 1.407420 2.140886 0.000000 16 H 4.270801 2.501878 2.142147 2.439444 1.073545 17 C 3.649784 4.886114 4.255943 5.063246 4.587748 18 C 5.003117 3.595668 4.685583 5.655740 4.287472 19 O 4.869448 4.796844 5.105737 6.006463 5.074612 20 O 3.830684 5.997949 4.920258 5.600079 5.497374 21 O 6.120937 3.840189 5.627361 6.608046 5.003623 22 H 4.308286 2.319585 3.172718 4.034362 2.491990 23 H 2.505413 4.079246 2.428386 3.073818 2.967051 16 17 18 19 20 16 H 0.000000 17 C 5.538147 0.000000 18 C 5.074035 2.314507 0.000000 19 O 5.955441 1.403992 1.403987 0.000000 20 O 6.459449 1.188223 3.437150 2.272995 0.000000 21 O 5.667335 3.438221 1.188082 2.273736 4.496060 22 H 3.091249 3.177643 2.118616 3.105590 4.314959 23 H 3.801043 2.147198 3.183968 3.126304 2.813651 21 22 23 21 O 0.000000 22 H 2.771244 0.000000 23 H 4.313865 2.405904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.744201 -0.844627 1.328048 2 6 0 1.616955 -1.391292 -0.095175 3 6 0 1.703546 1.368912 -0.000460 4 6 0 1.805167 0.710943 1.378686 5 1 0 0.970290 -1.239388 1.969204 6 1 0 2.692617 -1.225025 1.693063 7 1 0 1.075057 1.123672 2.059743 8 1 0 2.786259 0.984387 1.752439 9 6 0 -0.498489 -0.701324 -0.454055 10 6 0 -0.457568 0.661204 -0.483707 11 1 0 1.634695 2.440493 0.011372 12 1 0 1.466197 -2.452564 -0.158655 13 6 0 2.322590 0.705792 -1.046036 14 1 0 3.001481 1.218409 -1.701343 15 6 0 2.260437 -0.699082 -1.103450 16 1 0 2.885999 -1.216040 -1.806249 17 6 0 -1.792221 1.187387 -0.071643 18 6 0 -1.873918 -1.125585 -0.051018 19 8 0 -2.612319 0.059800 0.093227 20 8 0 -2.192240 2.293639 0.095887 21 8 0 -2.356234 -2.199409 0.109649 22 1 0 -0.162131 -1.251585 -1.292969 23 1 0 -0.048334 1.151429 -1.323851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577756 0.6575985 0.5224477 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.4407744021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.514278130 A.U. after 14 cycles Convg = 0.8568D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001290471 -0.004243326 0.002798172 2 6 -0.001717530 -0.003257609 -0.012137322 3 6 -0.010428109 0.001503052 -0.006791905 4 6 0.000985801 -0.006262096 0.002980198 5 1 0.001039067 -0.000523554 0.000381920 6 1 -0.001361567 -0.001240199 -0.000245078 7 1 -0.001382812 -0.000824259 0.001164086 8 1 0.002025160 -0.001425409 -0.001125857 9 6 -0.002695914 0.017475753 0.035387629 10 6 0.022656931 0.015271501 0.023477248 11 1 0.000621947 0.001810612 0.001795083 12 1 0.000149160 0.003885673 0.000701644 13 6 -0.017981445 0.005779270 -0.022545878 14 1 0.010121451 -0.008870767 0.017737346 15 6 0.000216133 0.008884788 -0.030602880 16 1 0.003119819 -0.008397222 0.019041391 17 6 -0.014008772 -0.006311666 -0.016846228 18 6 0.001938548 -0.007853722 -0.025643026 19 8 -0.002099732 -0.000921479 -0.006347507 20 8 0.002056655 0.000930222 0.004341562 21 8 0.000862468 0.000941551 0.004591714 22 1 -0.002078016 -0.002989400 0.005549571 23 1 0.006670288 -0.003361714 0.002338116 ------------------------------------------------------------------- Cartesian Forces: Max 0.035387629 RMS 0.010464302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009505689 RMS 0.003175451 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 14 15 16 Eigenvalues --- -0.09873 -0.02102 -0.00240 -0.00052 0.00132 Eigenvalues --- 0.00315 0.00853 0.01119 0.01249 0.01482 Eigenvalues --- 0.01582 0.01818 0.02178 0.02266 0.02579 Eigenvalues --- 0.02902 0.03239 0.03319 0.03732 0.04050 Eigenvalues --- 0.04174 0.04224 0.04342 0.04511 0.04949 Eigenvalues --- 0.05471 0.06238 0.07229 0.07327 0.08030 Eigenvalues --- 0.08292 0.08722 0.09301 0.11530 0.11721 Eigenvalues --- 0.14887 0.15480 0.17335 0.17511 0.18710 Eigenvalues --- 0.19254 0.21147 0.23390 0.25102 0.26427 Eigenvalues --- 0.27121 0.28206 0.32546 0.32666 0.34889 Eigenvalues --- 0.35445 0.35910 0.36582 0.36991 0.37752 Eigenvalues --- 0.37849 0.37909 0.38087 0.38278 0.38367 Eigenvalues --- 0.63949 1.03190 1.042831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00637 0.00160 0.00196 -0.00331 0.47542 R6 R7 R8 R9 R10 1 0.00036 -0.10450 0.07594 0.00077 0.53013 R11 R12 R13 R14 R15 1 0.00429 -0.11628 0.05704 0.00088 -0.00285 R16 R17 R18 R19 R20 1 -0.09621 0.00548 -0.03095 0.01695 -0.04495 R21 R22 R23 R24 R25 1 0.00083 0.20093 0.00061 -0.01067 -0.00244 R26 R27 A1 A2 A3 1 -0.00329 -0.00204 0.01586 0.01165 -0.03072 A4 A5 A6 A7 A8 1 0.01246 -0.01507 0.00104 -0.02823 0.00232 A9 A10 A11 A12 A13 1 0.04330 -0.07896 -0.05032 -0.00167 -0.00541 A14 A15 A16 A17 A18 1 -0.03021 0.02225 -0.04206 -0.00081 0.04526 A19 A20 A21 A22 A23 1 -0.09473 0.01469 -0.01595 -0.02044 0.02308 A24 A25 A26 A27 A28 1 0.02046 -0.00025 0.01170 -0.01737 0.01499 A29 A30 A31 A32 A33 1 -0.01078 -0.00138 -0.04201 0.05274 0.01332 A34 A35 A36 A37 A38 1 0.04292 0.07701 0.00140 0.02587 -0.00005 A39 A40 A41 A42 A43 1 0.07258 0.07290 0.04892 -0.00288 -0.03904 A44 A45 A46 A47 A48 1 -0.01781 0.03696 -0.01939 0.00808 -0.01465 A49 A50 A51 A52 A53 1 0.00659 0.00375 -0.00762 0.00429 -0.02768 D1 D2 D3 D4 D5 1 -0.05783 0.01251 -0.06467 -0.07512 -0.01866 D6 D7 D8 D9 D10 1 0.05168 -0.02550 -0.03595 -0.02903 0.04131 D11 D12 D13 D14 D15 1 -0.03587 -0.04632 0.00399 0.03413 0.02828 D16 D17 D18 D19 D20 1 -0.03506 -0.00492 -0.01077 -0.03407 -0.00393 D21 D22 D23 D24 D25 1 -0.00978 0.00923 -0.03324 -0.00592 -0.04839 D26 D27 D28 D29 D30 1 -0.02805 -0.07053 0.08266 0.07884 0.06150 D31 D32 D33 D34 D35 1 0.05768 -0.00318 -0.00700 0.01790 0.01408 D36 D37 D38 D39 D40 1 0.01982 -0.00839 -0.00806 0.01380 -0.01441 D41 D42 D43 D44 D45 1 -0.01407 0.05042 0.02221 0.02255 0.05502 D46 D47 D48 D49 D50 1 0.02681 0.02714 -0.01436 0.02928 -0.00268 D51 D52 D53 D54 D55 1 0.04095 0.02092 0.06455 -0.09005 -0.05585 D56 D57 D58 D59 D60 1 -0.04341 -0.00921 -0.04317 -0.00896 -0.00031 D61 D62 D63 D64 D65 1 0.03389 0.00431 -0.03977 -0.22156 0.05612 D66 D67 D68 D69 D70 1 0.01203 -0.16975 0.21860 0.17452 -0.00726 D71 D72 D73 D74 D75 1 0.03358 0.04986 0.00299 0.01927 -0.12934 D76 D77 D78 D79 D80 1 -0.11306 -0.06717 -0.06857 -0.02334 -0.02473 D81 D82 D83 D84 D85 1 0.14927 0.14788 -0.01270 -0.01641 0.03112 D86 D87 D88 D89 D90 1 0.02742 0.02350 0.02450 -0.01664 -0.03076 RFO step: Lambda0=1.085821636D-04 Lambda=-3.96661357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.02859930 RMS(Int)= 0.00085732 Iteration 2 RMS(Cart)= 0.00097115 RMS(Int)= 0.00046658 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00046658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89109 -0.00053 0.00000 -0.00305 -0.00308 2.88801 R2 2.94341 -0.00018 0.00000 -0.00146 -0.00144 2.94198 R3 2.04043 -0.00002 0.00000 0.00023 0.00023 2.04066 R4 2.05053 0.00006 0.00000 -0.00001 -0.00001 2.05053 R5 4.25921 -0.00254 0.00000 -0.01040 -0.01062 4.24859 R6 2.02920 -0.00007 0.00000 -0.00009 -0.00009 2.02911 R7 2.61155 -0.00078 0.00000 -0.00508 -0.00520 2.60635 R8 4.06154 0.00561 0.00000 0.03887 0.03972 4.10126 R9 2.89399 -0.00017 0.00000 0.00219 0.00224 2.89623 R10 4.39327 -0.00435 0.00000 0.00085 0.00021 4.39348 R11 2.02929 -0.00007 0.00000 0.00014 0.00014 2.02944 R12 2.61587 -0.00295 0.00000 -0.02303 -0.02344 2.59243 R13 4.16930 0.00538 0.00000 0.04659 0.04703 4.21632 R14 2.04164 0.00000 0.00000 0.00018 0.00018 2.04182 R15 2.05016 0.00009 0.00000 0.00019 0.00019 2.05035 R16 2.57658 -0.00055 0.00000 -0.00397 -0.00246 2.57411 R17 2.82465 -0.00039 0.00000 -0.00150 -0.00105 2.82359 R18 1.99963 0.00027 0.00000 0.00052 0.00033 1.99996 R19 2.82068 -0.00040 0.00000 -0.00050 -0.00031 2.82036 R20 1.99421 0.00004 0.00000 -0.00008 0.00000 1.99421 R21 2.02923 -0.00006 0.00000 -0.00020 -0.00020 2.02903 R22 2.65964 -0.00050 0.00000 0.01548 0.01494 2.67458 R23 2.02871 -0.00002 0.00000 -0.00034 -0.00034 2.02837 R24 2.65316 0.00012 0.00000 -0.00012 -0.00105 2.65211 R25 2.24542 0.00043 0.00000 0.00006 0.00006 2.24548 R26 2.65315 0.00006 0.00000 -0.00006 -0.00078 2.65237 R27 2.24515 0.00042 0.00000 0.00007 0.00007 2.24522 A1 1.97182 -0.00005 0.00000 -0.00084 -0.00105 1.97076 A2 1.94136 0.00000 0.00000 0.00046 0.00049 1.94185 A3 1.83420 0.00022 0.00000 0.00092 0.00100 1.83520 A4 1.95399 0.00005 0.00000 0.00048 0.00070 1.95468 A5 1.88070 -0.00002 0.00000 0.00056 0.00045 1.88115 A6 1.87397 -0.00020 0.00000 -0.00159 -0.00162 1.87235 A7 1.68787 -0.00173 0.00000 -0.00694 -0.00672 1.68115 A8 2.00405 0.00007 0.00000 0.00098 0.00117 2.00521 A9 2.04993 0.00077 0.00000 0.00650 0.00642 2.05636 A10 2.17009 -0.00172 0.00000 -0.00761 -0.00763 2.16247 A11 1.73287 0.00072 0.00000 0.00245 0.00227 1.73514 A12 1.73911 -0.00187 0.00000 -0.01313 -0.01294 1.72617 A13 2.11447 0.00060 0.00000 0.00145 0.00108 2.11555 A14 1.48578 -0.00014 0.00000 -0.00082 -0.00107 1.48471 A15 1.51704 -0.00084 0.00000 -0.00910 -0.00876 1.50828 A16 1.68916 -0.00105 0.00000 -0.00802 -0.00799 1.68118 A17 2.00762 -0.00002 0.00000 -0.00375 -0.00384 2.00379 A18 2.03167 0.00115 0.00000 0.00962 0.00972 2.04139 A19 2.15378 -0.00069 0.00000 -0.00792 -0.00820 2.14558 A20 1.81982 -0.00116 0.00000 -0.00621 -0.00637 1.81345 A21 1.68392 -0.00083 0.00000 -0.00440 -0.00420 1.67971 A22 2.11183 0.00052 0.00000 0.00432 0.00407 2.11590 A23 1.62489 -0.00201 0.00000 -0.01343 -0.01343 1.61145 A24 1.42509 -0.00012 0.00000 0.00500 0.00512 1.43021 A25 1.97927 0.00020 0.00000 0.00309 0.00298 1.98225 A26 1.95580 -0.00004 0.00000 -0.00095 -0.00085 1.95495 A27 1.87372 0.00004 0.00000 0.00007 0.00003 1.87375 A28 1.93769 0.00006 0.00000 -0.00095 -0.00088 1.93681 A29 1.83585 -0.00010 0.00000 -0.00040 -0.00040 1.83545 A30 1.87304 -0.00018 0.00000 -0.00102 -0.00104 1.87201 A31 1.85585 0.00129 0.00000 0.01234 0.01183 1.86768 A32 2.39475 -0.00590 0.00000 -0.05158 -0.05284 2.34191 A33 1.89349 0.00021 0.00000 0.00110 -0.00003 1.89346 A34 2.08619 0.00130 0.00000 0.01047 0.01010 2.09629 A35 1.93764 0.00097 0.00000 0.01711 0.01828 1.95591 A36 1.90454 -0.00063 0.00000 -0.00925 -0.00922 1.89532 A37 2.30030 -0.00453 0.00000 -0.02733 -0.02948 2.27082 A38 1.89593 0.00022 0.00000 -0.00036 -0.00054 1.89540 A39 2.08653 0.00113 0.00000 0.01359 0.01330 2.09983 A40 1.98534 0.00076 0.00000 0.01201 0.01231 1.99765 A41 2.11180 -0.00006 0.00000 0.00544 0.00517 2.11696 A42 2.08202 0.00063 0.00000 -0.00054 -0.00069 2.08132 A43 2.07092 0.00063 0.00000 0.00207 0.00182 2.07275 A44 2.08378 0.00037 0.00000 0.00169 0.00182 2.08560 A45 2.10337 0.00050 0.00000 0.00605 0.00566 2.10903 A46 2.07333 0.00057 0.00000 0.00030 -0.00016 2.07317 A47 1.84585 -0.00031 0.00000 0.00078 0.00136 1.84721 A48 2.30251 -0.00003 0.00000 -0.00104 -0.00135 2.30116 A49 2.13474 0.00035 0.00000 0.00038 0.00007 2.13481 A50 1.84628 -0.00030 0.00000 0.00013 0.00110 1.84738 A51 2.30038 -0.00003 0.00000 -0.00055 -0.00103 2.29935 A52 2.13613 0.00034 0.00000 0.00047 -0.00003 2.13611 A53 1.93779 0.00014 0.00000 -0.00182 -0.00208 1.93571 D1 -1.22559 0.00039 0.00000 0.00088 0.00062 -1.22497 D2 -3.03198 0.00044 0.00000 0.00139 0.00118 -3.03080 D3 0.59911 -0.00256 0.00000 -0.01656 -0.01655 0.58255 D4 -1.25710 -0.00075 0.00000 -0.00361 -0.00401 -1.26111 D5 0.98921 0.00041 0.00000 0.00123 0.00112 0.99033 D6 -0.81718 0.00047 0.00000 0.00174 0.00168 -0.81550 D7 2.81390 -0.00253 0.00000 -0.01622 -0.01606 2.79785 D8 0.95770 -0.00073 0.00000 -0.00326 -0.00351 0.95419 D9 3.01171 0.00030 0.00000 0.00009 0.00001 3.01172 D10 1.20532 0.00035 0.00000 0.00060 0.00057 1.20589 D11 -1.44678 -0.00265 0.00000 -0.01735 -0.01717 -1.46395 D12 2.98020 -0.00084 0.00000 -0.00440 -0.00462 2.97558 D13 0.01557 0.00002 0.00000 0.00103 0.00098 0.01655 D14 2.22630 0.00023 0.00000 0.00149 0.00153 2.22782 D15 -2.00454 0.00002 0.00000 -0.00025 -0.00020 -2.00474 D16 -2.19253 0.00002 0.00000 0.00069 0.00060 -2.19193 D17 0.01820 0.00022 0.00000 0.00116 0.00115 0.01935 D18 2.07055 0.00001 0.00000 -0.00058 -0.00058 2.06997 D19 2.03387 0.00025 0.00000 0.00202 0.00191 2.03577 D20 -2.03858 0.00046 0.00000 0.00248 0.00245 -2.03614 D21 0.01376 0.00025 0.00000 0.00075 0.00072 0.01449 D22 1.16961 0.00040 0.00000 -0.00357 -0.00358 1.16603 D23 -1.33350 0.00854 0.00000 0.06694 0.06586 -1.26764 D24 -3.07874 0.00021 0.00000 -0.00371 -0.00351 -3.08226 D25 0.70133 0.00835 0.00000 0.06680 0.06593 0.76726 D26 -0.91423 0.00048 0.00000 -0.00549 -0.00566 -0.91989 D27 2.86584 0.00862 0.00000 0.06501 0.06378 2.92963 D28 -0.63042 0.00224 0.00000 0.01361 0.01354 -0.61688 D29 2.28114 0.00951 0.00000 0.05375 0.05372 2.33486 D30 1.16403 -0.00062 0.00000 -0.00007 0.00013 1.16416 D31 -2.20759 0.00664 0.00000 0.04007 0.04031 -2.16728 D32 3.03320 -0.00080 0.00000 -0.00553 -0.00554 3.02766 D33 -0.33843 0.00646 0.00000 0.03461 0.03464 -0.30379 D34 1.59468 -0.00004 0.00000 0.00124 0.00129 1.59597 D35 -1.77695 0.00722 0.00000 0.04138 0.04147 -1.73547 D36 1.12362 0.00103 0.00000 0.00504 0.00526 1.12888 D37 -1.09662 0.00087 0.00000 0.00461 0.00474 -1.09188 D38 -3.11717 0.00111 0.00000 0.00649 0.00662 -3.11056 D39 3.03013 -0.00086 0.00000 -0.00743 -0.00730 3.02283 D40 0.80989 -0.00102 0.00000 -0.00786 -0.00782 0.80207 D41 -1.21067 -0.00078 0.00000 -0.00598 -0.00595 -1.21661 D42 -0.63423 0.00228 0.00000 0.01221 0.01226 -0.62197 D43 -2.85447 0.00213 0.00000 0.01178 0.01174 -2.84274 D44 1.40816 0.00236 0.00000 0.01366 0.01361 1.42177 D45 1.07022 0.00255 0.00000 0.02126 0.02129 1.09151 D46 -1.15002 0.00240 0.00000 0.02083 0.02077 -1.12925 D47 3.11261 0.00264 0.00000 0.02271 0.02264 3.13525 D48 -1.02675 -0.00046 0.00000 -0.00755 -0.00784 -1.03459 D49 1.41273 -0.00835 0.00000 -0.06845 -0.06791 1.34483 D50 -3.08666 0.00024 0.00000 0.00095 0.00066 -3.08600 D51 -0.64718 -0.00765 0.00000 -0.05995 -0.05941 -0.70659 D52 1.02684 0.00036 0.00000 -0.00008 -0.00017 1.02667 D53 -2.81687 -0.00753 0.00000 -0.06098 -0.06024 -2.87710 D54 -2.25235 -0.00940 0.00000 -0.05697 -0.05698 -2.30933 D55 0.68128 -0.00263 0.00000 -0.01798 -0.01797 0.66330 D56 2.26979 -0.00801 0.00000 -0.04757 -0.04767 2.22212 D57 -1.07977 -0.00124 0.00000 -0.00858 -0.00867 -1.08844 D58 0.33327 -0.00621 0.00000 -0.03849 -0.03843 0.29483 D59 -3.01629 0.00056 0.00000 0.00050 0.00057 -3.01572 D60 1.87964 -0.00873 0.00000 -0.05198 -0.05182 1.82781 D61 -1.46992 -0.00196 0.00000 -0.01299 -0.01282 -1.48274 D62 -0.06934 -0.00004 0.00000 0.00740 0.00765 -0.06168 D63 -2.67796 0.00790 0.00000 0.06421 0.06571 -2.61225 D64 1.28708 0.00539 0.00000 0.03304 0.03385 1.32093 D65 2.63120 -0.00826 0.00000 -0.06393 -0.06533 2.56587 D66 0.02258 -0.00032 0.00000 -0.00711 -0.00728 0.01530 D67 -2.29556 -0.00283 0.00000 -0.03829 -0.03913 -2.33470 D68 -1.40725 -0.00550 0.00000 -0.02885 -0.02935 -1.43660 D69 2.26731 0.00243 0.00000 0.02796 0.02871 2.29602 D70 -0.05083 -0.00007 0.00000 -0.00321 -0.00315 -0.05398 D71 2.53242 -0.00753 0.00000 -0.06165 -0.05997 2.47245 D72 -0.63948 -0.00732 0.00000 -0.05956 -0.05826 -0.69773 D73 0.03815 0.00053 0.00000 0.00772 0.00775 0.04590 D74 -3.13375 0.00074 0.00000 0.00980 0.00946 -3.12429 D75 -2.28757 -0.00220 0.00000 -0.02138 -0.02155 -2.30912 D76 0.82373 -0.00199 0.00000 -0.01929 -0.01984 0.80389 D77 -2.51705 0.00812 0.00000 0.06709 0.06669 -2.45036 D78 0.63944 0.00751 0.00000 0.05771 0.05716 0.69661 D79 -0.07509 0.00002 0.00000 0.00390 0.00412 -0.07097 D80 3.08140 -0.00059 0.00000 -0.00548 -0.00541 3.07600 D81 2.29511 0.00257 0.00000 0.03434 0.03488 2.32999 D82 -0.83158 0.00197 0.00000 0.02496 0.02536 -0.80623 D83 -0.03290 0.00031 0.00000 0.00325 0.00333 -0.02957 D84 -2.94843 -0.00682 0.00000 -0.03695 -0.03679 -2.98522 D85 2.90561 0.00684 0.00000 0.04173 0.04175 2.94736 D86 -0.00992 -0.00029 0.00000 0.00153 0.00164 -0.00829 D87 0.10140 0.00033 0.00000 0.00104 0.00082 0.10222 D88 -3.05330 0.00086 0.00000 0.00928 0.00920 -3.04410 D89 -0.08831 -0.00053 0.00000 -0.00514 -0.00503 -0.09334 D90 3.08004 -0.00071 0.00000 -0.00696 -0.00652 3.07352 Item Value Threshold Converged? Maximum Force 0.009506 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.137545 0.001800 NO RMS Displacement 0.029279 0.001200 NO Predicted change in Energy=-1.199867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015757 -0.342723 0.096225 2 6 0 -0.141741 0.260088 1.494921 3 6 0 2.467151 0.186749 0.582022 4 6 0 1.452161 -0.371402 -0.421562 5 1 0 -0.481500 -1.315686 0.045768 6 1 0 -0.582259 0.319654 -0.550116 7 1 0 1.743307 -1.355623 -0.759184 8 1 0 1.506156 0.291906 -1.278494 9 6 0 0.847808 -1.438127 2.586487 10 6 0 2.154236 -1.452154 2.201088 11 1 0 3.495377 0.072011 0.294064 12 1 0 -1.122871 0.198589 1.926845 13 6 0 2.059176 1.242289 1.357506 14 1 0 2.672530 2.115215 1.478613 15 6 0 0.729136 1.272224 1.840469 16 1 0 0.373700 2.163806 2.320949 17 6 0 2.651117 -2.858482 2.254252 18 6 0 0.439936 -2.834085 2.929291 19 8 0 1.593642 -3.618809 2.777017 20 8 0 3.693546 -3.342848 1.953114 21 8 0 -0.595773 -3.288939 3.292673 22 1 0 0.514290 -0.738216 3.306877 23 1 0 2.829354 -0.735599 2.581086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528268 0.000000 3 C 2.584797 2.764974 0.000000 4 C 1.556827 2.571422 1.532618 0.000000 5 H 1.079870 2.167613 3.352525 2.202071 0.000000 6 H 1.085092 2.092792 3.255503 2.152428 1.743436 7 H 2.202725 3.353345 2.168339 1.080484 2.366286 8 H 2.146817 3.226206 2.096685 1.084999 2.879028 9 C 2.854305 2.248257 3.046371 3.248308 2.870070 10 C 3.220273 2.949908 2.324929 2.922197 3.407511 11 H 3.541074 3.834848 1.073933 2.209857 4.219349 12 H 2.206783 1.073759 3.833661 3.531388 2.498567 13 C 2.899731 2.414050 1.371854 2.477408 3.836525 14 H 3.896068 3.370739 2.136595 3.359052 4.875657 15 C 2.491046 1.379221 2.404713 2.888089 3.373999 16 H 3.373983 2.138257 3.363802 3.887381 4.244371 17 C 4.254215 4.254659 3.479026 3.844873 4.131696 18 C 3.800106 3.459722 4.329517 4.279910 3.386633 19 O 4.528748 4.438601 4.479207 4.560328 4.131624 20 O 5.119348 5.282095 3.980200 4.415019 5.017805 21 O 4.385646 4.004205 5.367452 5.147971 3.801207 22 H 3.278056 2.170293 3.477652 3.862048 3.458309 23 H 3.797835 3.316407 2.231183 3.323432 4.210237 6 7 8 9 10 6 H 0.000000 7 H 2.873764 0.000000 8 H 2.211963 1.743638 0.000000 9 C 3.869517 3.464425 4.285383 0.000000 10 C 4.265775 2.990217 3.945788 1.362161 0.000000 11 H 4.171460 2.493436 2.545248 3.813835 2.785405 12 H 2.538160 4.224371 4.146648 2.645287 3.679619 13 C 3.386363 3.365902 2.856143 3.187857 2.825012 14 H 4.234788 4.232955 3.505213 4.145266 3.676509 15 C 2.888260 3.833056 3.360463 2.813650 3.095673 16 H 3.543694 4.873339 4.212180 3.642693 4.032350 17 C 5.331018 3.487621 4.869924 2.319421 1.492472 18 C 4.805958 4.182042 5.349215 1.494180 2.319232 19 O 5.596058 4.201087 5.634582 2.312563 2.310921 20 O 6.161379 3.887037 5.332860 3.482435 2.450651 21 O 5.271543 5.062268 6.175445 2.451149 3.482511 22 H 4.147036 4.292380 4.803183 1.058334 2.102831 23 H 4.749431 3.566698 4.207491 2.102404 1.055289 11 12 13 14 15 11 H 0.000000 12 H 4.900022 0.000000 13 C 2.136148 3.396893 0.000000 14 H 2.500982 4.275446 1.073718 0.000000 15 C 3.388800 2.142448 1.415328 2.149035 0.000000 16 H 4.269512 2.501424 2.149011 2.448778 1.073366 17 C 3.625313 4.867840 4.239206 5.033858 4.574708 18 C 4.972478 3.555894 4.659321 5.620010 4.258045 19 O 4.837748 4.761803 5.085470 5.977364 5.054374 20 O 3.801708 5.978323 4.904018 5.572977 5.486283 21 O 6.084829 3.782350 5.596932 6.570959 4.966738 22 H 4.315134 2.337176 3.179484 4.017787 2.497674 23 H 2.515212 4.113493 2.449972 3.060585 2.998463 16 17 18 19 20 16 H 0.000000 17 C 5.514930 0.000000 18 C 5.035215 2.312055 0.000000 19 O 5.927470 1.403437 1.403573 0.000000 20 O 6.440491 1.188256 3.434784 2.272569 0.000000 21 O 5.622860 3.435973 1.188121 2.273379 4.493950 22 H 3.068151 3.188977 2.130908 3.121469 4.327176 23 H 3.808473 2.155277 3.199095 3.142972 2.817610 21 22 23 21 O 0.000000 22 H 2.781840 0.000000 23 H 4.330981 2.426170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.678836 -0.846367 1.339472 2 6 0 1.609064 -1.390888 -0.086794 3 6 0 1.693851 1.371045 0.011302 4 6 0 1.739592 0.708370 1.392494 5 1 0 0.879316 -1.240886 1.948768 6 1 0 2.610592 -1.228389 1.743593 7 1 0 0.983482 1.121160 2.044681 8 1 0 2.704997 0.980675 1.806095 9 6 0 -0.484296 -0.692350 -0.516383 10 6 0 -0.453375 0.669281 -0.538465 11 1 0 1.618954 2.442237 0.027715 12 1 0 1.458543 -2.451609 -0.158715 13 6 0 2.331022 0.718156 -1.013263 14 1 0 2.995718 1.237505 -1.677587 15 6 0 2.273378 -0.694657 -1.074822 16 1 0 2.889922 -1.206448 -1.789007 17 6 0 -1.778790 1.182934 -0.083590 18 6 0 -1.840610 -1.128226 -0.065828 19 8 0 -2.584978 0.049546 0.103837 20 8 0 -2.178691 2.285499 0.107148 21 8 0 -2.306068 -2.206641 0.113060 22 1 0 -0.146959 -1.244697 -1.353753 23 1 0 -0.048706 1.179435 -1.368899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539654 0.6701300 0.5309178 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.6741802022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.526036742 A.U. after 15 cycles Convg = 0.3375D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223341 -0.003639610 0.002543781 2 6 0.000145544 -0.001503151 -0.011095188 3 6 -0.008437560 -0.003758538 -0.012206086 4 6 0.001640778 -0.005908949 0.002888149 5 1 0.001050609 -0.000596720 0.000426870 6 1 -0.001317142 -0.001262109 -0.000280650 7 1 -0.001256809 -0.000781948 0.001149282 8 1 0.002128698 -0.001393397 -0.000955492 9 6 -0.001395486 0.014823434 0.034591551 10 6 0.020487503 0.011986052 0.023114431 11 1 0.000688912 0.001889252 0.001865200 12 1 0.000095932 0.003847593 0.000811696 13 6 -0.022555176 0.010677775 -0.015294318 14 1 0.008732151 -0.008582664 0.016589246 15 6 0.002602906 0.008811880 -0.030157750 16 1 0.002994969 -0.008236069 0.017431657 17 6 -0.013954174 -0.004945869 -0.016931377 18 6 0.002617534 -0.006426006 -0.023194999 19 8 -0.002450261 -0.000758127 -0.006743984 20 8 0.002331035 0.000718145 0.004600617 21 8 0.000636464 0.000762024 0.004238857 22 1 -0.002479622 -0.003084003 0.004905450 23 1 0.006469853 -0.002638996 0.001703056 ------------------------------------------------------------------- Cartesian Forces: Max 0.034591551 RMS 0.010014248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008796207 RMS 0.003094000 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 --- -0.09809 -0.01945 -0.00367 -0.00102 0.00122 Eigenvalues --- 0.00297 0.00819 0.01095 0.01212 0.01333 Eigenvalues --- 0.01598 0.01848 0.02168 0.02254 0.02583 Eigenvalues --- 0.02895 0.03239 0.03359 0.03669 0.04006 Eigenvalues --- 0.04191 0.04212 0.04322 0.04578 0.04940 Eigenvalues --- 0.05453 0.06223 0.07221 0.07316 0.07977 Eigenvalues --- 0.08221 0.08664 0.09240 0.11469 0.11714 Eigenvalues --- 0.14962 0.15362 0.17235 0.17500 0.18681 Eigenvalues --- 0.19398 0.21049 0.23400 0.25082 0.26414 Eigenvalues --- 0.27112 0.28156 0.32338 0.32461 0.34776 Eigenvalues --- 0.35398 0.35857 0.36582 0.36990 0.37752 Eigenvalues --- 0.37849 0.37908 0.38087 0.38278 0.38367 Eigenvalues --- 0.63825 1.03189 1.042781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00666 0.00187 0.00194 -0.00331 0.47678 R6 R7 R8 R9 R10 1 0.00036 -0.10364 0.07102 0.00057 0.53127 R11 R12 R13 R14 R15 1 0.00425 -0.11248 0.05250 0.00088 -0.00287 R16 R17 R18 R19 R20 1 -0.09688 0.00525 -0.03190 0.01686 -0.04633 R21 R22 R23 R24 R25 1 0.00086 0.19902 0.00064 -0.01000 -0.00245 R26 R27 A1 A2 A3 1 -0.00278 -0.00205 0.01545 0.01182 -0.03073 A4 A5 A6 A7 A8 1 0.01242 -0.01486 0.00113 -0.02872 0.00141 A9 A10 A11 A12 A13 1 0.04228 -0.07686 -0.05137 0.00190 -0.00593 A14 A15 A16 A17 A18 1 -0.02886 0.02094 -0.04217 -0.00125 0.04401 A19 A20 A21 A22 A23 1 -0.09320 0.01505 -0.01399 -0.02077 0.02424 A24 A25 A26 A27 A28 1 0.01907 -0.00080 0.01167 -0.01710 0.01513 A29 A30 A31 A32 A33 1 -0.01061 -0.00134 -0.04315 0.06144 0.01404 A34 A35 A36 A37 A38 1 0.04167 0.06946 0.00155 0.03431 0.00010 A39 A40 A41 A42 A43 1 0.07025 0.06619 0.04825 -0.00360 -0.03968 A44 A45 A46 A47 A48 1 -0.01830 0.03666 -0.01928 0.00758 -0.01426 A49 A50 A51 A52 A53 1 0.00668 0.00300 -0.00717 0.00457 -0.02738 D1 D2 D3 D4 D5 1 -0.05921 0.01274 -0.06318 -0.07191 -0.02029 D6 D7 D8 D9 D10 1 0.05166 -0.02425 -0.03299 -0.03048 0.04147 D11 D12 D13 D14 D15 1 -0.03445 -0.04319 0.00410 0.03404 0.02841 D16 D17 D18 D19 D20 1 -0.03482 -0.00487 -0.01050 -0.03405 -0.00410 D21 D22 D23 D24 D25 1 -0.00973 0.00995 -0.03864 -0.00614 -0.05473 D26 D27 D28 D29 D30 1 -0.02724 -0.07584 0.08143 0.07363 0.06064 D31 D32 D33 D34 D35 1 0.05284 -0.00277 -0.01057 0.01737 0.00958 D36 D37 D38 D39 D40 1 0.01992 -0.00802 -0.00789 0.01453 -0.01341 D41 D42 D43 D44 D45 1 -0.01328 0.04950 0.02156 0.02169 0.05044 D46 D47 D48 D49 D50 1 0.02250 0.02262 -0.01465 0.03497 -0.00294 D51 D52 D53 D54 D55 1 0.04668 0.02006 0.06968 -0.08445 -0.05406 D56 D57 D58 D59 D60 1 -0.03783 -0.00744 -0.03943 -0.00904 0.00429 D61 D62 D63 D64 D65 1 0.03468 0.00338 -0.05087 -0.22828 0.06651 D66 D67 D68 D69 D70 1 0.01225 -0.16515 0.22387 0.16961 -0.00780 D71 D72 D73 D74 D75 1 0.03715 0.05401 0.00339 0.02024 -0.12816 D76 D77 D78 D79 D80 1 -0.11131 -0.07407 -0.07458 -0.02397 -0.02448 D81 D82 D83 D84 D85 1 0.14625 0.14574 -0.01299 -0.01147 0.02510 D86 D87 D88 D89 D90 1 0.02662 0.02438 0.02475 -0.01727 -0.03193 RFO step: Lambda0=2.217560252D-04 Lambda=-4.07150873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.02871850 RMS(Int)= 0.00075377 Iteration 2 RMS(Cart)= 0.00089553 RMS(Int)= 0.00040341 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00040341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88801 0.00017 0.00000 0.00287 0.00293 2.89094 R2 2.94198 -0.00021 0.00000 0.00217 0.00220 2.94418 R3 2.04066 0.00006 0.00000 0.00043 0.00043 2.04109 R4 2.05053 0.00008 0.00000 0.00038 0.00038 2.05090 R5 4.24859 -0.00149 0.00000 0.03116 0.03063 4.27922 R6 2.02911 0.00002 0.00000 0.00007 0.00007 2.02918 R7 2.60635 -0.00130 0.00000 -0.01215 -0.01250 2.59385 R8 4.10126 0.00601 0.00000 0.05713 0.05761 4.15887 R9 2.89623 -0.00127 0.00000 -0.01009 -0.01013 2.88610 R10 4.39348 -0.00364 0.00000 -0.01160 -0.01184 4.38164 R11 2.02944 -0.00004 0.00000 -0.00054 -0.00054 2.02890 R12 2.59243 0.00408 0.00000 0.02576 0.02559 2.61802 R13 4.21632 0.00558 0.00000 0.03626 0.03691 4.25323 R14 2.04182 0.00001 0.00000 0.00032 0.00032 2.04214 R15 2.05035 0.00001 0.00000 0.00015 0.00015 2.05050 R16 2.57411 -0.00133 0.00000 -0.00387 -0.00243 2.57168 R17 2.82359 -0.00021 0.00000 -0.00141 -0.00116 2.82243 R18 1.99996 0.00008 0.00000 -0.00046 -0.00045 1.99951 R19 2.82036 -0.00058 0.00000 -0.00216 -0.00183 2.81854 R20 1.99421 0.00020 0.00000 0.00173 0.00167 1.99588 R21 2.02903 -0.00012 0.00000 -0.00044 -0.00044 2.02859 R22 2.67458 -0.00458 0.00000 -0.01762 -0.01815 2.65643 R23 2.02837 -0.00003 0.00000 0.00008 0.00008 2.02845 R24 2.65211 0.00023 0.00000 0.00058 -0.00015 2.65197 R25 2.24548 0.00059 0.00000 0.00030 0.00030 2.24578 R26 2.65237 -0.00011 0.00000 -0.00068 -0.00148 2.65089 R27 2.24522 0.00045 0.00000 0.00041 0.00041 2.24563 A1 1.97076 0.00035 0.00000 0.00513 0.00504 1.97580 A2 1.94185 -0.00005 0.00000 -0.00196 -0.00193 1.93993 A3 1.83520 0.00007 0.00000 0.00118 0.00121 1.83641 A4 1.95468 -0.00017 0.00000 -0.00161 -0.00150 1.95318 A5 1.88115 -0.00008 0.00000 -0.00183 -0.00190 1.87925 A6 1.87235 -0.00013 0.00000 -0.00107 -0.00108 1.87126 A7 1.68115 -0.00189 0.00000 -0.01423 -0.01421 1.66694 A8 2.00521 0.00015 0.00000 -0.00107 -0.00111 2.00410 A9 2.05636 0.00103 0.00000 0.00607 0.00620 2.06255 A10 2.16247 -0.00209 0.00000 -0.02006 -0.02019 2.14228 A11 1.73514 0.00053 0.00000 0.00060 0.00041 1.73556 A12 1.72617 -0.00104 0.00000 -0.00293 -0.00269 1.72348 A13 2.11555 -0.00003 0.00000 0.00277 0.00252 2.11807 A14 1.48471 -0.00026 0.00000 -0.00600 -0.00602 1.47868 A15 1.50828 -0.00013 0.00000 0.00992 0.00997 1.51824 A16 1.68118 -0.00071 0.00000 -0.00297 -0.00287 1.67831 A17 2.00379 -0.00012 0.00000 0.00757 0.00773 2.01151 A18 2.04139 0.00071 0.00000 0.00216 0.00217 2.04357 A19 2.14558 -0.00048 0.00000 -0.00246 -0.00256 2.14302 A20 1.81345 -0.00102 0.00000 -0.00548 -0.00563 1.80782 A21 1.67971 -0.00124 0.00000 -0.00914 -0.00896 1.67075 A22 2.11590 0.00095 0.00000 -0.00051 -0.00091 2.11499 A23 1.61145 -0.00188 0.00000 -0.01244 -0.01260 1.59885 A24 1.43021 -0.00026 0.00000 -0.00350 -0.00322 1.42699 A25 1.98225 -0.00044 0.00000 -0.00311 -0.00331 1.97895 A26 1.95495 0.00035 0.00000 0.00140 0.00157 1.95652 A27 1.87375 0.00015 0.00000 0.00037 0.00032 1.87407 A28 1.93681 0.00014 0.00000 0.00194 0.00200 1.93881 A29 1.83545 0.00005 0.00000 0.00133 0.00138 1.83683 A30 1.87201 -0.00027 0.00000 -0.00198 -0.00201 1.86999 A31 1.86768 0.00084 0.00000 -0.00701 -0.00714 1.86054 A32 2.34191 -0.00597 0.00000 -0.02967 -0.03136 2.31055 A33 1.89346 0.00005 0.00000 -0.00014 -0.00057 1.89290 A34 2.09629 0.00146 0.00000 0.01696 0.01671 2.11300 A35 1.95591 0.00135 0.00000 0.01573 0.01593 1.97184 A36 1.89532 -0.00034 0.00000 0.00744 0.00707 1.90239 A37 2.27082 -0.00566 0.00000 -0.05234 -0.05353 2.21729 A38 1.89540 0.00054 0.00000 0.00062 -0.00017 1.89523 A39 2.09983 0.00094 0.00000 0.00988 0.00949 2.10932 A40 1.99765 0.00096 0.00000 0.01661 0.01732 2.01497 A41 2.11696 -0.00002 0.00000 -0.00581 -0.00619 2.11078 A42 2.08132 0.00027 0.00000 0.00616 0.00626 2.08758 A43 2.07275 0.00064 0.00000 0.00528 0.00490 2.07765 A44 2.08560 0.00077 0.00000 0.00081 0.00067 2.08627 A45 2.10903 -0.00023 0.00000 -0.00493 -0.00531 2.10372 A46 2.07317 0.00057 0.00000 0.01129 0.01098 2.08415 A47 1.84721 -0.00038 0.00000 0.00054 0.00134 1.84854 A48 2.30116 0.00000 0.00000 -0.00074 -0.00114 2.30002 A49 2.13481 0.00039 0.00000 0.00020 -0.00020 2.13461 A50 1.84738 -0.00017 0.00000 0.00117 0.00182 1.84920 A51 2.29935 -0.00024 0.00000 -0.00149 -0.00185 2.29750 A52 2.13611 0.00043 0.00000 0.00067 0.00030 2.13641 A53 1.93571 -0.00007 0.00000 -0.00231 -0.00254 1.93317 D1 -1.22497 0.00018 0.00000 -0.00014 -0.00046 -1.22543 D2 -3.03080 0.00050 0.00000 0.00659 0.00643 -3.02437 D3 0.58255 -0.00186 0.00000 -0.01018 -0.01024 0.57231 D4 -1.26111 -0.00101 0.00000 -0.01455 -0.01452 -1.27563 D5 0.99033 0.00018 0.00000 0.00020 -0.00002 0.99031 D6 -0.81550 0.00050 0.00000 0.00693 0.00687 -0.80863 D7 2.79785 -0.00186 0.00000 -0.00983 -0.00980 2.78804 D8 0.95419 -0.00101 0.00000 -0.01421 -0.01408 0.94011 D9 3.01172 0.00005 0.00000 -0.00135 -0.00156 3.01016 D10 1.20589 0.00037 0.00000 0.00538 0.00533 1.21122 D11 -1.46395 -0.00199 0.00000 -0.01138 -0.01134 -1.47529 D12 2.97558 -0.00114 0.00000 -0.01576 -0.01562 2.95996 D13 0.01655 0.00012 0.00000 0.00011 0.00010 0.01666 D14 2.22782 0.00024 0.00000 0.00137 0.00142 2.22925 D15 -2.00474 0.00020 0.00000 -0.00002 0.00005 -2.00469 D16 -2.19193 0.00005 0.00000 -0.00009 -0.00015 -2.19208 D17 0.01935 0.00017 0.00000 0.00117 0.00117 0.02051 D18 2.06997 0.00013 0.00000 -0.00023 -0.00021 2.06976 D19 2.03577 0.00036 0.00000 0.00328 0.00321 2.03899 D20 -2.03614 0.00048 0.00000 0.00454 0.00453 -2.03161 D21 0.01449 0.00044 0.00000 0.00315 0.00316 0.01764 D22 1.16603 0.00020 0.00000 0.00507 0.00535 1.17138 D23 -1.26764 0.00812 0.00000 0.06598 0.06542 -1.20221 D24 -3.08226 0.00000 0.00000 0.00065 0.00092 -3.08134 D25 0.76726 0.00793 0.00000 0.06157 0.06099 0.82825 D26 -0.91989 -0.00018 0.00000 0.00287 0.00288 -0.91701 D27 2.92963 0.00774 0.00000 0.06378 0.06295 2.99258 D28 -0.61688 0.00198 0.00000 0.01347 0.01347 -0.60341 D29 2.33486 0.00880 0.00000 0.05848 0.05835 2.39322 D30 1.16416 -0.00054 0.00000 -0.00311 -0.00296 1.16120 D31 -2.16728 0.00628 0.00000 0.04190 0.04193 -2.12535 D32 3.02766 -0.00061 0.00000 -0.00341 -0.00342 3.02424 D33 -0.30379 0.00621 0.00000 0.04160 0.04147 -0.26232 D34 1.59597 -0.00022 0.00000 -0.00209 -0.00215 1.59382 D35 -1.73547 0.00659 0.00000 0.04292 0.04274 -1.69274 D36 1.12888 0.00096 0.00000 0.00696 0.00718 1.13606 D37 -1.09188 0.00073 0.00000 0.00595 0.00606 -1.08582 D38 -3.11056 0.00095 0.00000 0.00660 0.00669 -3.10387 D39 3.02283 -0.00060 0.00000 0.00124 0.00135 3.02419 D40 0.80207 -0.00083 0.00000 0.00023 0.00024 0.80231 D41 -1.21661 -0.00061 0.00000 0.00088 0.00087 -1.21574 D42 -0.62197 0.00261 0.00000 0.01853 0.01851 -0.60347 D43 -2.84274 0.00237 0.00000 0.01753 0.01739 -2.82535 D44 1.42177 0.00259 0.00000 0.01818 0.01802 1.43979 D45 1.09151 0.00249 0.00000 0.01393 0.01422 1.10573 D46 -1.12925 0.00226 0.00000 0.01293 0.01311 -1.11615 D47 3.13525 0.00248 0.00000 0.01358 0.01374 -3.13420 D48 -1.03459 -0.00085 0.00000 0.00111 0.00108 -1.03350 D49 1.34483 -0.00810 0.00000 -0.05771 -0.05675 1.28808 D50 -3.08600 -0.00023 0.00000 -0.00454 -0.00473 -3.09074 D51 -0.70659 -0.00748 0.00000 -0.06335 -0.06257 -0.76916 D52 1.02667 -0.00048 0.00000 0.00109 0.00118 1.02785 D53 -2.87710 -0.00773 0.00000 -0.05772 -0.05665 -2.93375 D54 -2.30933 -0.00863 0.00000 -0.05454 -0.05447 -2.36380 D55 0.66330 -0.00239 0.00000 -0.01519 -0.01519 0.64811 D56 2.22212 -0.00730 0.00000 -0.04669 -0.04682 2.17530 D57 -1.08844 -0.00106 0.00000 -0.00734 -0.00754 -1.09598 D58 0.29483 -0.00554 0.00000 -0.03354 -0.03355 0.26129 D59 -3.01572 0.00070 0.00000 0.00581 0.00573 -3.00999 D60 1.82781 -0.00807 0.00000 -0.05030 -0.05025 1.77756 D61 -1.48274 -0.00183 0.00000 -0.01095 -0.01098 -1.49372 D62 -0.06168 -0.00026 0.00000 -0.00880 -0.00895 -0.07063 D63 -2.61225 0.00816 0.00000 0.06227 0.06334 -2.54891 D64 1.32093 0.00504 0.00000 0.02520 0.02564 1.34657 D65 2.56587 -0.00878 0.00000 -0.06524 -0.06647 2.49940 D66 0.01530 -0.00035 0.00000 0.00583 0.00581 0.02112 D67 -2.33470 -0.00347 0.00000 -0.03124 -0.03189 -2.36658 D68 -1.43660 -0.00535 0.00000 -0.02603 -0.02658 -1.46318 D69 2.29602 0.00307 0.00000 0.04504 0.04570 2.34172 D70 -0.05398 -0.00004 0.00000 0.00797 0.00800 -0.04598 D71 2.47245 -0.00736 0.00000 -0.06819 -0.06758 2.40487 D72 -0.69773 -0.00680 0.00000 -0.05340 -0.05278 -0.75051 D73 0.04590 0.00047 0.00000 -0.00457 -0.00466 0.04124 D74 -3.12429 0.00102 0.00000 0.01022 0.01015 -3.11414 D75 -2.30912 -0.00278 0.00000 -0.04182 -0.04226 -2.35138 D76 0.80389 -0.00223 0.00000 -0.02703 -0.02746 0.77642 D77 -2.45036 0.00767 0.00000 0.05167 0.05034 -2.40002 D78 0.69661 0.00713 0.00000 0.05230 0.05119 0.74780 D79 -0.07097 0.00013 0.00000 -0.00495 -0.00486 -0.07583 D80 3.07600 -0.00041 0.00000 -0.00432 -0.00401 3.07198 D81 2.32999 0.00304 0.00000 0.02690 0.02720 2.35719 D82 -0.80623 0.00250 0.00000 0.02753 0.02805 -0.77818 D83 -0.02957 0.00046 0.00000 0.00221 0.00217 -0.02740 D84 -2.98522 -0.00613 0.00000 -0.04013 -0.04045 -3.02567 D85 2.94736 0.00647 0.00000 0.03946 0.03961 2.98697 D86 -0.00829 -0.00011 0.00000 -0.00287 -0.00301 -0.01129 D87 0.10222 0.00016 0.00000 0.00181 0.00168 0.10391 D88 -3.04410 0.00063 0.00000 0.00125 0.00093 -3.04318 D89 -0.09334 -0.00038 0.00000 0.00154 0.00169 -0.09164 D90 3.07352 -0.00086 0.00000 -0.01148 -0.01137 3.06216 Item Value Threshold Converged? Maximum Force 0.008796 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.136890 0.001800 NO RMS Displacement 0.029311 0.001200 NO Predicted change in Energy=-1.178024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009862 -0.362095 0.113725 2 6 0 -0.142726 0.279142 1.496299 3 6 0 2.467238 0.179007 0.582680 4 6 0 1.458873 -0.405593 -0.404218 5 1 0 -0.474641 -1.336784 0.089914 6 1 0 -0.575705 0.279978 -0.553673 7 1 0 1.750769 -1.398232 -0.716106 8 1 0 1.512901 0.233484 -1.279462 9 6 0 0.855993 -1.415183 2.618633 10 6 0 2.160291 -1.423177 2.230405 11 1 0 3.498311 0.062666 0.306875 12 1 0 -1.124426 0.221530 1.927556 13 6 0 2.047346 1.251426 1.352700 14 1 0 2.676850 2.109403 1.494007 15 6 0 0.725039 1.289518 1.828212 16 1 0 0.371194 2.168728 2.332190 17 6 0 2.642284 -2.834538 2.212165 18 6 0 0.437726 -2.821168 2.899701 19 8 0 1.581257 -3.609889 2.704578 20 8 0 3.678466 -3.313190 1.881184 21 8 0 -0.604354 -3.282594 3.236296 22 1 0 0.506038 -0.727540 3.342679 23 1 0 2.843858 -0.715063 2.613570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529820 0.000000 3 C 2.578514 2.767063 0.000000 4 C 1.557993 2.577974 1.527260 0.000000 5 H 1.080096 2.167789 3.345907 2.202217 0.000000 6 H 1.085291 2.095198 3.249768 2.152174 1.743083 7 H 2.204999 3.360602 2.165145 1.080652 2.367677 8 H 2.148137 3.232343 2.093156 1.085077 2.879454 9 C 2.851887 2.264467 3.046744 3.243510 2.858523 10 C 3.211821 2.956466 2.318665 2.910103 3.395886 11 H 3.539069 3.836501 1.073646 2.210028 4.217806 12 H 2.207454 1.073796 3.835433 3.536084 2.495495 13 C 2.893201 2.400494 1.385396 2.485714 3.828039 14 H 3.902807 3.361528 2.144967 3.378155 4.876431 15 C 2.491459 1.372604 2.412435 2.897526 3.370219 16 H 3.387012 2.129169 3.378339 3.911279 4.246393 17 C 4.189308 4.238366 3.430352 3.761076 4.057393 18 C 3.742865 3.452301 4.299831 4.218248 3.306163 19 O 4.448859 4.422287 4.432059 4.466218 4.028672 20 O 5.043475 5.258754 3.917732 4.313209 4.935902 21 O 4.316618 3.990822 5.334701 5.078128 3.701719 22 H 3.290266 2.200778 3.505100 3.879534 3.451579 23 H 3.810188 3.340123 2.250715 3.334816 4.215189 6 7 8 9 10 6 H 0.000000 7 H 2.873196 0.000000 8 H 2.211607 1.742541 0.000000 9 C 3.871285 3.452737 4.283080 0.000000 10 C 4.258815 2.974939 3.934820 1.360874 0.000000 11 H 4.169577 2.496921 2.547057 3.809213 2.774526 12 H 2.541851 4.228395 4.152181 2.660541 3.685939 13 C 3.385020 3.374700 2.872301 3.183192 2.817202 14 H 4.256630 4.248026 3.544853 4.123470 3.645303 15 C 2.895597 3.840530 3.375437 2.820872 3.095225 16 H 3.576618 4.890658 4.253551 3.627878 4.014101 17 C 5.263603 3.381205 4.783276 2.317459 1.491506 18 C 4.750783 4.101571 5.286994 1.493566 2.317232 19 O 5.513597 4.076916 5.536133 2.313035 2.311240 20 O 6.077611 3.758856 5.220944 3.480318 2.449277 21 O 5.201597 4.971811 6.102266 2.449765 3.480303 22 H 4.167352 4.298014 4.827166 1.058095 2.111307 23 H 4.766020 3.570477 4.222190 2.107558 1.056174 11 12 13 14 15 11 H 0.000000 12 H 4.901178 0.000000 13 C 2.147603 3.383975 0.000000 14 H 2.504638 4.266348 1.073483 0.000000 15 C 3.392738 2.137987 1.405724 2.143238 0.000000 16 H 4.279750 2.488410 2.147168 2.454001 1.073411 17 C 3.571653 4.858874 4.217551 4.995948 4.564108 18 C 4.940285 3.555756 4.644363 5.594656 4.257743 19 O 4.786621 4.754394 5.067268 5.947782 5.050278 20 O 3.729250 5.963571 4.876020 5.527897 5.469045 21 O 6.050135 3.776528 5.580035 6.547939 4.965299 22 H 4.335231 2.358331 3.201868 4.022220 2.531816 23 H 2.520716 4.134623 2.468057 3.042847 3.020683 16 17 18 19 20 16 H 0.000000 17 C 5.495901 0.000000 18 C 5.022505 2.309320 0.000000 19 O 5.915686 1.403360 1.402789 0.000000 20 O 6.418168 1.188415 3.432471 2.272509 0.000000 21 O 5.611240 3.433694 1.188335 2.273046 4.492194 22 H 3.070447 3.206407 2.141069 3.141847 4.345785 23 H 3.809133 2.166548 3.210455 3.159503 2.825459 21 22 23 21 O 0.000000 22 H 2.787937 0.000000 23 H 4.343981 2.448910 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.620135 -0.836098 1.352782 2 6 0 1.616193 -1.391987 -0.072462 3 6 0 1.671029 1.372863 0.023635 4 6 0 1.664175 0.720413 1.404499 5 1 0 0.798538 -1.235407 1.929095 6 1 0 2.536640 -1.206703 1.800584 7 1 0 0.878379 1.129033 2.023662 8 1 0 2.608463 1.002986 1.858222 9 6 0 -0.481714 -0.699816 -0.569955 10 6 0 -0.445826 0.660280 -0.598744 11 1 0 1.587215 2.443232 0.022400 12 1 0 1.472404 -2.453847 -0.141847 13 6 0 2.344229 0.704959 -0.986330 14 1 0 2.995015 1.231870 -1.658050 15 6 0 2.299671 -0.699021 -1.040293 16 1 0 2.907069 -1.218566 -1.756779 17 6 0 -1.751699 1.181001 -0.100611 18 6 0 -1.825920 -1.127022 -0.078687 19 8 0 -2.559090 0.053345 0.113702 20 8 0 -2.137881 2.286448 0.102318 21 8 0 -2.286248 -2.203231 0.126281 22 1 0 -0.141143 -1.272512 -1.391902 23 1 0 -0.038480 1.173996 -1.426795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508225 0.6810259 0.5385925 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.4802010934 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.537076259 A.U. after 14 cycles Convg = 0.8917D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305421 -0.003104023 0.002613324 2 6 -0.002370941 -0.005939698 -0.013232177 3 6 -0.012828416 0.006282275 -0.001652515 4 6 0.000796697 -0.004881137 0.002259458 5 1 0.000964882 -0.000407865 0.000395880 6 1 -0.001334559 -0.001245525 -0.000082884 7 1 -0.001292994 -0.000823840 0.001255341 8 1 0.001731967 -0.001454106 -0.001099925 9 6 -0.001534835 0.012301108 0.032495107 10 6 0.019599268 0.011661607 0.021638669 11 1 0.000718938 0.002098830 0.001910699 12 1 0.000225109 0.003565824 0.000820420 13 6 -0.008455867 0.001131171 -0.023537932 14 1 0.007657395 -0.008063641 0.014962573 15 6 -0.001929647 0.009218776 -0.023779956 16 1 0.003855507 -0.007342447 0.015374059 17 6 -0.012631367 -0.004095685 -0.014488145 18 6 0.001899164 -0.004683686 -0.023446791 19 8 -0.002070578 -0.000087121 -0.007078041 20 8 0.002098577 0.000554229 0.004084187 21 8 0.000684367 0.000478423 0.004775388 22 1 -0.002310830 -0.001968496 0.004427649 23 1 0.006222742 -0.003194972 0.001385612 ------------------------------------------------------------------- Cartesian Forces: Max 0.032495107 RMS 0.009150804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008992420 RMS 0.003025563 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 --- -0.09776 -0.01860 -0.00907 -0.00098 0.00120 Eigenvalues --- 0.00315 0.00897 0.01103 0.01229 0.01407 Eigenvalues --- 0.01574 0.01832 0.02152 0.02265 0.02570 Eigenvalues --- 0.02884 0.03228 0.03359 0.03568 0.03988 Eigenvalues --- 0.04185 0.04204 0.04314 0.04718 0.04951 Eigenvalues --- 0.05439 0.06192 0.07213 0.07308 0.07942 Eigenvalues --- 0.08160 0.08630 0.09184 0.11467 0.11707 Eigenvalues --- 0.15179 0.15265 0.17126 0.17746 0.18642 Eigenvalues --- 0.20082 0.21011 0.23468 0.25077 0.26419 Eigenvalues --- 0.27110 0.28112 0.32130 0.32292 0.34658 Eigenvalues --- 0.35361 0.35816 0.36582 0.36990 0.37752 Eigenvalues --- 0.37849 0.37908 0.38086 0.38278 0.38366 Eigenvalues --- 0.63730 1.03189 1.042731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00602 0.00154 0.00196 -0.00334 0.47393 R6 R7 R8 R9 R10 1 0.00031 -0.10227 0.07435 0.00161 0.53231 R11 R12 R13 R14 R15 1 0.00432 -0.11820 0.05535 0.00091 -0.00286 R16 R17 R18 R19 R20 1 -0.09772 0.00473 -0.03237 0.01669 -0.04779 R21 R22 R23 R24 R25 1 0.00092 0.20273 0.00058 -0.00972 -0.00247 R26 R27 A1 A2 A3 1 -0.00219 -0.00207 0.01468 0.01189 -0.03029 A4 A5 A6 A7 A8 1 0.01243 -0.01423 0.00083 -0.02946 0.00035 A9 A10 A11 A12 A13 1 0.04227 -0.07580 -0.05135 0.00166 -0.00571 A14 A15 A16 A17 A18 1 -0.02864 0.01844 -0.04414 -0.00245 0.04499 A19 A20 A21 A22 A23 1 -0.09331 0.01394 -0.01169 -0.02095 0.02464 A24 A25 A26 A27 A28 1 0.01786 -0.00083 0.01124 -0.01659 0.01527 A29 A30 A31 A32 A33 1 -0.01067 -0.00145 -0.04093 0.05878 0.01457 A34 A35 A36 A37 A38 1 0.04089 0.06597 -0.00058 0.03755 0.00023 A39 A40 A41 A42 A43 1 0.07045 0.06077 0.04840 -0.00449 -0.03993 A44 A45 A46 A47 A48 1 -0.01881 0.03838 -0.02005 0.00720 -0.01410 A49 A50 A51 A52 A53 1 0.00691 0.00247 -0.00688 0.00460 -0.02730 D1 D2 D3 D4 D5 1 -0.05934 0.01280 -0.06486 -0.06931 -0.02083 D6 D7 D8 D9 D10 1 0.05131 -0.02634 -0.03079 -0.03102 0.04112 D11 D12 D13 D14 D15 1 -0.03654 -0.04098 0.00393 0.03363 0.02792 D16 D17 D18 D19 D20 1 -0.03461 -0.00491 -0.01062 -0.03389 -0.00418 D21 D22 D23 D24 D25 1 -0.00989 0.00994 -0.03254 -0.00633 -0.04880 D26 D27 D28 D29 D30 1 -0.02714 -0.06962 0.08200 0.07653 0.05974 D31 D32 D33 D34 D35 1 0.05426 -0.00377 -0.00924 0.01773 0.01226 D36 D37 D38 D39 D40 1 0.02126 -0.00614 -0.00592 0.01299 -0.01441 D41 D42 D43 D44 D45 1 -0.01419 0.04946 0.02206 0.02228 0.04922 D46 D47 D48 D49 D50 1 0.02182 0.02204 -0.01590 0.02783 -0.00221 D51 D52 D53 D54 D55 1 0.04152 0.02039 0.06412 -0.08811 -0.05534 D56 D57 D58 D59 D60 1 -0.04016 -0.00739 -0.04237 -0.00960 0.00146 D61 D62 D63 D64 D65 1 0.03423 0.00517 -0.04880 -0.22705 0.06483 D66 D67 D68 D69 D70 1 0.01086 -0.16739 0.22508 0.17111 -0.00714 D71 D72 D73 D74 D75 1 0.03168 0.04848 0.00516 0.02196 -0.13047 D76 D77 D78 D79 D80 1 -0.11367 -0.06679 -0.06928 -0.02358 -0.02607 D81 D82 D83 D84 D85 1 0.15042 0.14793 -0.01283 -0.01231 0.02586 D86 D87 D88 D89 D90 1 0.02637 0.02508 0.02718 -0.01887 -0.03363 RFO step: Lambda0=4.928077863D-05 Lambda=-4.39219246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.03302808 RMS(Int)= 0.00095866 Iteration 2 RMS(Cart)= 0.00114171 RMS(Int)= 0.00053374 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00053374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89094 -0.00140 0.00000 -0.00818 -0.00820 2.88274 R2 2.94418 -0.00025 0.00000 -0.00222 -0.00210 2.94208 R3 2.04109 -0.00006 0.00000 0.00026 0.00026 2.04134 R4 2.05090 0.00001 0.00000 -0.00017 -0.00017 2.05073 R5 4.27922 -0.00251 0.00000 -0.01874 -0.01886 4.26036 R6 2.02918 -0.00007 0.00000 -0.00018 -0.00018 2.02900 R7 2.59385 0.00153 0.00000 0.00812 0.00791 2.60176 R8 4.15887 0.00574 0.00000 0.03722 0.03816 4.19703 R9 2.88610 0.00091 0.00000 0.00892 0.00904 2.89514 R10 4.38164 -0.00352 0.00000 0.00386 0.00313 4.38477 R11 2.02890 -0.00003 0.00000 0.00065 0.00065 2.02955 R12 2.61802 -0.00879 0.00000 -0.04885 -0.04938 2.56864 R13 4.25323 0.00543 0.00000 0.05033 0.05072 4.30396 R14 2.04214 0.00005 0.00000 0.00021 0.00021 2.04235 R15 2.05050 0.00012 0.00000 0.00015 0.00015 2.05064 R16 2.57168 -0.00080 0.00000 -0.00272 -0.00092 2.57076 R17 2.82243 -0.00071 0.00000 -0.00257 -0.00204 2.82039 R18 1.99951 0.00024 0.00000 0.00072 0.00048 1.99999 R19 2.81854 -0.00036 0.00000 -0.00018 0.00004 2.81857 R20 1.99588 -0.00003 0.00000 -0.00018 -0.00008 1.99580 R21 2.02859 0.00002 0.00000 0.00023 0.00023 2.02882 R22 2.65643 0.00204 0.00000 0.02331 0.02257 2.67900 R23 2.02845 -0.00007 0.00000 -0.00056 -0.00056 2.02789 R24 2.65197 -0.00011 0.00000 -0.00147 -0.00256 2.64941 R25 2.24578 0.00047 0.00000 0.00015 0.00015 2.24593 R26 2.65089 0.00010 0.00000 -0.00052 -0.00136 2.64953 R27 2.24563 0.00057 0.00000 0.00015 0.00015 2.24578 A1 1.97580 -0.00073 0.00000 -0.00504 -0.00530 1.97050 A2 1.93993 0.00007 0.00000 0.00181 0.00187 1.94179 A3 1.83641 0.00050 0.00000 0.00183 0.00193 1.83833 A4 1.95318 0.00039 0.00000 0.00164 0.00188 1.95506 A5 1.87925 0.00012 0.00000 0.00211 0.00202 1.88128 A6 1.87126 -0.00032 0.00000 -0.00221 -0.00225 1.86902 A7 1.66694 -0.00086 0.00000 -0.00197 -0.00178 1.66516 A8 2.00410 -0.00003 0.00000 0.00384 0.00413 2.00823 A9 2.06255 0.00034 0.00000 0.00355 0.00348 2.06603 A10 2.14228 -0.00098 0.00000 -0.00239 -0.00252 2.13977 A11 1.73556 0.00063 0.00000 0.00316 0.00293 1.73849 A12 1.72348 -0.00217 0.00000 -0.01631 -0.01607 1.70741 A13 2.11807 0.00082 0.00000 -0.00004 -0.00048 2.11759 A14 1.47868 -0.00018 0.00000 -0.00107 -0.00138 1.47731 A15 1.51824 -0.00098 0.00000 -0.01213 -0.01167 1.50658 A16 1.67831 -0.00118 0.00000 -0.00982 -0.00984 1.66847 A17 2.01151 0.00005 0.00000 -0.00865 -0.00873 2.00278 A18 2.04357 0.00159 0.00000 0.01301 0.01320 2.05676 A19 2.14302 -0.00107 0.00000 -0.01116 -0.01153 2.13149 A20 1.80782 -0.00107 0.00000 -0.00692 -0.00713 1.80069 A21 1.67075 -0.00002 0.00000 0.00089 0.00112 1.67188 A22 2.11499 -0.00047 0.00000 0.00377 0.00350 2.11849 A23 1.59885 -0.00187 0.00000 -0.01266 -0.01270 1.58615 A24 1.42699 0.00052 0.00000 0.01016 0.01024 1.43723 A25 1.97895 0.00067 0.00000 0.00591 0.00581 1.98475 A26 1.95652 -0.00041 0.00000 -0.00176 -0.00164 1.95488 A27 1.87407 0.00001 0.00000 -0.00043 -0.00050 1.87358 A28 1.93881 -0.00003 0.00000 -0.00240 -0.00235 1.93646 A29 1.83683 -0.00018 0.00000 -0.00112 -0.00112 1.83571 A30 1.86999 -0.00008 0.00000 -0.00043 -0.00045 1.86954 A31 1.86054 0.00122 0.00000 0.01573 0.01512 1.87566 A32 2.31055 -0.00750 0.00000 -0.06921 -0.07034 2.24021 A33 1.89290 0.00052 0.00000 0.00139 0.00001 1.89291 A34 2.11300 0.00108 0.00000 0.00943 0.00892 2.12192 A35 1.97184 0.00132 0.00000 0.02025 0.02149 1.99334 A36 1.90239 -0.00068 0.00000 -0.01316 -0.01310 1.88928 A37 2.21729 -0.00536 0.00000 -0.03057 -0.03279 2.18451 A38 1.89523 0.00004 0.00000 -0.00135 -0.00154 1.89368 A39 2.10932 0.00127 0.00000 0.01385 0.01358 2.12291 A40 2.01497 0.00108 0.00000 0.01226 0.01246 2.02742 A41 2.11078 -0.00071 0.00000 0.00356 0.00340 2.11418 A42 2.08758 0.00063 0.00000 -0.00418 -0.00434 2.08325 A43 2.07765 0.00069 0.00000 0.00410 0.00399 2.08164 A44 2.08627 -0.00020 0.00000 0.00309 0.00325 2.08951 A45 2.10372 0.00090 0.00000 0.01019 0.00990 2.11363 A46 2.08415 0.00007 0.00000 -0.00909 -0.00946 2.07468 A47 1.84854 -0.00030 0.00000 0.00141 0.00207 1.85061 A48 2.30002 -0.00017 0.00000 -0.00162 -0.00200 2.29802 A49 2.13461 0.00047 0.00000 0.00029 -0.00009 2.13451 A50 1.84920 -0.00050 0.00000 0.00018 0.00133 1.85053 A51 2.29750 0.00006 0.00000 -0.00043 -0.00100 2.29650 A52 2.13641 0.00043 0.00000 0.00022 -0.00036 2.13605 A53 1.93317 0.00023 0.00000 -0.00152 -0.00182 1.93135 D1 -1.22543 0.00044 0.00000 0.00180 0.00152 -1.22391 D2 -3.02437 0.00016 0.00000 -0.00155 -0.00174 -3.02611 D3 0.57231 -0.00249 0.00000 -0.01738 -0.01732 0.55498 D4 -1.27563 -0.00067 0.00000 -0.00154 -0.00201 -1.27763 D5 0.99031 0.00043 0.00000 0.00146 0.00133 0.99164 D6 -0.80863 0.00016 0.00000 -0.00189 -0.00193 -0.81056 D7 2.78804 -0.00249 0.00000 -0.01773 -0.01751 2.77053 D8 0.94011 -0.00068 0.00000 -0.00188 -0.00220 0.93791 D9 3.01016 0.00036 0.00000 0.00077 0.00067 3.01084 D10 1.21122 0.00009 0.00000 -0.00258 -0.00258 1.20864 D11 -1.47529 -0.00256 0.00000 -0.01842 -0.01817 -1.49346 D12 2.95996 -0.00075 0.00000 -0.00257 -0.00285 2.95711 D13 0.01666 -0.00013 0.00000 -0.00017 -0.00019 0.01647 D14 2.22925 0.00004 0.00000 -0.00003 0.00003 2.22928 D15 -2.00469 -0.00029 0.00000 -0.00181 -0.00174 -2.00643 D16 -2.19208 0.00005 0.00000 0.00013 0.00005 -2.19203 D17 0.02051 0.00022 0.00000 0.00027 0.00027 0.02078 D18 2.06976 -0.00010 0.00000 -0.00152 -0.00151 2.06826 D19 2.03899 0.00015 0.00000 0.00058 0.00046 2.03945 D20 -2.03161 0.00032 0.00000 0.00071 0.00068 -2.03093 D21 0.01764 0.00000 0.00000 -0.00107 -0.00109 0.01655 D22 1.17138 0.00047 0.00000 -0.00551 -0.00557 1.16581 D23 -1.20221 0.00780 0.00000 0.06139 0.06004 -1.14218 D24 -3.08134 0.00036 0.00000 -0.00141 -0.00118 -3.08252 D25 0.82825 0.00768 0.00000 0.06549 0.06444 0.89268 D26 -0.91701 0.00075 0.00000 -0.00547 -0.00566 -0.92266 D27 2.99258 0.00807 0.00000 0.06142 0.05996 3.05254 D28 -0.60341 0.00162 0.00000 0.01062 0.01055 -0.59286 D29 2.39322 0.00772 0.00000 0.04314 0.04318 2.43639 D30 1.16120 -0.00054 0.00000 -0.00014 0.00010 1.16131 D31 -2.12535 0.00556 0.00000 0.03238 0.03273 -2.09262 D32 3.02424 -0.00097 0.00000 -0.00743 -0.00739 3.01685 D33 -0.26232 0.00513 0.00000 0.02509 0.02524 -0.23708 D34 1.59382 -0.00004 0.00000 0.00138 0.00145 1.59526 D35 -1.69274 0.00607 0.00000 0.03390 0.03407 -1.65867 D36 1.13606 0.00091 0.00000 0.00578 0.00606 1.14213 D37 -1.08582 0.00094 0.00000 0.00538 0.00554 -1.08028 D38 -3.10387 0.00116 0.00000 0.00768 0.00783 -3.09604 D39 3.02419 -0.00092 0.00000 -0.00964 -0.00940 3.01478 D40 0.80231 -0.00088 0.00000 -0.01004 -0.00993 0.79238 D41 -1.21574 -0.00067 0.00000 -0.00774 -0.00764 -1.22338 D42 -0.60347 0.00125 0.00000 0.00749 0.00759 -0.59587 D43 -2.82535 0.00129 0.00000 0.00708 0.00707 -2.81828 D44 1.43979 0.00150 0.00000 0.00938 0.00936 1.44915 D45 1.10573 0.00245 0.00000 0.02367 0.02365 1.12938 D46 -1.11615 0.00248 0.00000 0.02326 0.02312 -1.09303 D47 -3.13420 0.00270 0.00000 0.02557 0.02541 -3.10878 D48 -1.03350 -0.00037 0.00000 -0.01041 -0.01069 -1.04419 D49 1.28808 -0.00753 0.00000 -0.06647 -0.06573 1.22235 D50 -3.09074 0.00023 0.00000 0.00372 0.00340 -3.08733 D51 -0.76916 -0.00692 0.00000 -0.05234 -0.05164 -0.82080 D52 1.02785 0.00105 0.00000 0.00134 0.00129 1.02914 D53 -2.93375 -0.00611 0.00000 -0.05472 -0.05376 -2.98751 D54 -2.36380 -0.00785 0.00000 -0.04885 -0.04878 -2.41258 D55 0.64811 -0.00224 0.00000 -0.01735 -0.01729 0.63082 D56 2.17530 -0.00680 0.00000 -0.04063 -0.04067 2.13463 D57 -1.09598 -0.00120 0.00000 -0.00913 -0.00918 -1.10516 D58 0.26129 -0.00534 0.00000 -0.03406 -0.03391 0.22738 D59 -3.00999 0.00026 0.00000 -0.00256 -0.00242 -3.01241 D60 1.77756 -0.00715 0.00000 -0.04346 -0.04324 1.73432 D61 -1.49372 -0.00154 0.00000 -0.01196 -0.01175 -1.50547 D62 -0.07063 0.00061 0.00000 0.01424 0.01455 -0.05609 D63 -2.54891 0.00899 0.00000 0.07278 0.07433 -2.47459 D64 1.34657 0.00575 0.00000 0.03897 0.03983 1.38640 D65 2.49940 -0.00879 0.00000 -0.07124 -0.07255 2.42685 D66 0.02112 -0.00040 0.00000 -0.01269 -0.01277 0.00834 D67 -2.36658 -0.00364 0.00000 -0.04651 -0.04727 -2.41385 D68 -1.46318 -0.00506 0.00000 -0.02870 -0.02920 -1.49238 D69 2.34172 0.00333 0.00000 0.02984 0.03058 2.37230 D70 -0.04598 0.00009 0.00000 -0.00398 -0.00391 -0.04989 D71 2.40487 -0.00684 0.00000 -0.05273 -0.05054 2.35432 D72 -0.75051 -0.00660 0.00000 -0.05480 -0.05307 -0.80358 D73 0.04124 0.00044 0.00000 0.01136 0.01130 0.05254 D74 -3.11414 0.00068 0.00000 0.00928 0.00877 -3.10537 D75 -2.35138 -0.00288 0.00000 -0.02276 -0.02302 -2.37440 D76 0.77642 -0.00263 0.00000 -0.02484 -0.02554 0.75088 D77 -2.40002 0.00760 0.00000 0.06950 0.06899 -2.33103 D78 0.74780 0.00669 0.00000 0.05424 0.05360 0.80140 D79 -0.07583 0.00022 0.00000 0.00939 0.00959 -0.06624 D80 3.07198 -0.00069 0.00000 -0.00587 -0.00580 3.06618 D81 2.35719 0.00339 0.00000 0.04235 0.04294 2.40013 D82 -0.77818 0.00247 0.00000 0.02709 0.02755 -0.75063 D83 -0.02740 0.00034 0.00000 0.00425 0.00434 -0.02306 D84 -3.02567 -0.00576 0.00000 -0.02950 -0.02916 -3.05482 D85 2.98697 0.00574 0.00000 0.03513 0.03521 3.02218 D86 -0.01129 -0.00037 0.00000 0.00137 0.00171 -0.00958 D87 0.10391 0.00008 0.00000 -0.00209 -0.00235 0.10155 D88 -3.04318 0.00088 0.00000 0.01137 0.01124 -3.03194 D89 -0.09164 -0.00031 0.00000 -0.00523 -0.00504 -0.09668 D90 3.06216 -0.00052 0.00000 -0.00339 -0.00280 3.05936 Item Value Threshold Converged? Maximum Force 0.008992 0.000450 NO RMS Force 0.003026 0.000300 NO Maximum Displacement 0.167151 0.001800 NO RMS Displacement 0.033794 0.001200 NO Predicted change in Energy=-1.190254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010487 -0.398517 0.134076 2 6 0 -0.149103 0.269883 1.498306 3 6 0 2.464811 0.193873 0.594329 4 6 0 1.459067 -0.429068 -0.379106 5 1 0 -0.460832 -1.380396 0.131462 6 1 0 -0.586947 0.218485 -0.547583 7 1 0 1.766467 -1.424048 -0.668188 8 1 0 1.503972 0.190283 -1.269019 9 6 0 0.874908 -1.377661 2.647090 10 6 0 2.179444 -1.394351 2.261661 11 1 0 3.494813 0.073177 0.315065 12 1 0 -1.127876 0.211873 1.935879 13 6 0 2.053338 1.252343 1.341278 14 1 0 2.691604 2.100762 1.500752 15 6 0 0.718975 1.289377 1.818651 16 1 0 0.378690 2.164439 2.338316 17 6 0 2.631447 -2.813534 2.182556 18 6 0 0.423340 -2.786034 2.847305 19 8 0 1.550834 -3.589327 2.625323 20 8 0 3.657376 -3.297393 1.827772 21 8 0 -0.632825 -3.240477 3.147843 22 1 0 0.522173 -0.700453 3.379942 23 1 0 2.879535 -0.703400 2.646199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525483 0.000000 3 C 2.586477 2.766857 0.000000 4 C 1.556881 2.568934 1.532042 0.000000 5 H 1.080233 2.165378 3.354394 2.202661 0.000000 6 H 1.085199 2.092848 3.258496 2.152646 1.741674 7 H 2.202931 3.351494 2.167788 1.080763 2.366898 8 H 2.146846 3.224451 2.096495 1.085154 2.879034 9 C 2.838642 2.254485 3.035019 3.224737 2.848262 10 C 3.211558 2.962181 2.320320 2.902475 3.392492 11 H 3.541522 3.836258 1.073992 2.208707 4.218259 12 H 2.206271 1.073700 3.835034 3.530189 2.497237 13 C 2.905521 2.416740 1.359265 2.477907 3.836147 14 H 3.926258 3.379607 2.123502 3.384236 4.891960 15 C 2.493772 1.376790 2.397298 2.886334 3.371386 16 H 3.402775 2.138580 3.358053 3.908692 4.259209 17 C 4.124124 4.207983 3.405104 3.690835 3.977822 18 C 3.640062 3.389117 4.257152 4.127680 3.183297 19 O 4.338814 4.365026 4.390090 4.361450 3.891725 20 O 4.972455 5.227169 3.890055 4.234402 4.848916 21 O 4.188894 3.908655 5.283043 4.971861 3.547963 22 H 3.303111 2.220972 3.511880 3.883537 3.461394 23 H 3.841347 3.381950 2.277557 3.353425 4.235597 6 7 8 9 10 6 H 0.000000 7 H 2.872459 0.000000 8 H 2.212060 1.742403 0.000000 9 C 3.858839 3.433380 4.264983 0.000000 10 C 4.259814 2.958961 3.928490 1.360386 0.000000 11 H 4.174451 2.489106 2.546857 3.795678 2.770030 12 H 2.541699 4.223106 4.147103 2.653975 3.691132 13 C 3.407017 3.359065 2.871136 3.163979 2.804995 14 H 4.299714 4.240809 3.568197 4.088265 3.613462 15 C 2.907113 3.826785 3.370153 2.797092 3.087333 16 H 3.612147 4.882850 4.263380 3.589992 3.989182 17 C 5.196621 3.287188 4.712483 2.315805 1.491524 18 C 4.644683 4.002210 5.193299 1.492485 2.315958 19 O 5.397858 3.947423 5.427112 2.312751 2.311995 20 O 6.001499 3.648942 5.137232 3.478331 2.448288 21 O 5.061887 4.859847 5.987044 2.448284 3.478845 22 H 4.183306 4.296419 4.834271 1.058350 2.116269 23 H 4.802772 3.569793 4.244971 2.114985 1.056130 11 12 13 14 15 11 H 0.000000 12 H 4.900564 0.000000 13 C 2.126357 3.399449 0.000000 14 H 2.482357 4.283185 1.073607 0.000000 15 C 3.383074 2.141406 1.417667 2.156541 0.000000 16 H 4.263466 2.498842 2.151847 2.460720 1.073116 17 C 3.544859 4.831817 4.192054 4.961732 4.541350 18 C 4.901149 3.496343 4.607982 5.553287 4.213609 19 O 4.746607 4.701058 5.034188 5.911271 5.014426 20 O 3.698033 5.935089 4.848681 5.493608 5.447270 21 O 6.003526 3.692242 5.537561 6.503351 4.910570 22 H 4.339189 2.374936 3.211546 4.010561 2.536885 23 H 2.532948 4.171525 2.492057 3.034912 3.053525 16 17 18 19 20 16 H 0.000000 17 C 5.466204 0.000000 18 C 4.976770 2.306162 0.000000 19 O 5.878955 1.402006 1.402069 0.000000 20 O 6.390778 1.188495 3.429275 2.271306 0.000000 21 O 5.558022 3.430676 1.188414 2.272244 4.489060 22 H 3.051750 3.216813 2.154789 3.158035 4.356929 23 H 3.817527 2.174668 3.226562 3.177177 2.829074 21 22 23 21 O 0.000000 22 H 2.799930 0.000000 23 H 4.361775 2.468916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.541655 -0.849199 1.359359 2 6 0 1.596604 -1.392256 -0.065130 3 6 0 1.660054 1.371902 0.039301 4 6 0 1.590414 0.705842 1.417222 5 1 0 0.694632 -1.248124 1.898167 6 1 0 2.435374 -1.227235 1.845170 7 1 0 0.779962 1.114882 2.003654 8 1 0 2.514976 0.982336 1.913504 9 6 0 -0.465030 -0.685185 -0.641691 10 6 0 -0.441258 0.674924 -0.655389 11 1 0 1.571059 2.442123 0.052181 12 1 0 1.453576 -2.452715 -0.153456 13 6 0 2.348526 0.730669 -0.941734 14 1 0 2.992516 1.269260 -1.610933 15 6 0 2.307965 -0.684865 -1.008058 16 1 0 2.917565 -1.187216 -1.734424 17 6 0 -1.736115 1.176405 -0.110863 18 6 0 -1.782134 -1.129263 -0.098051 19 8 0 -2.522242 0.040126 0.126824 20 8 0 -2.122587 2.275988 0.121682 21 8 0 -2.220616 -2.212001 0.120441 22 1 0 -0.121594 -1.253794 -1.465609 23 1 0 -0.038595 1.213723 -1.469618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2471548 0.6980055 0.5498396 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.5372149902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.547573739 A.U. after 15 cycles Convg = 0.5005D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920970 -0.002837126 0.001976808 2 6 0.003858695 0.001608694 -0.009182368 3 6 -0.006323312 -0.009742850 -0.016262430 4 6 0.002174219 -0.004641377 0.002389100 5 1 0.001007220 -0.000594621 0.000493779 6 1 -0.001209328 -0.001245602 -0.000234922 7 1 -0.001094633 -0.000695609 0.001193991 8 1 0.002079813 -0.001385884 -0.000826995 9 6 0.000554727 0.010079769 0.030692974 10 6 0.016298693 0.007511608 0.021816409 11 1 0.000681686 0.001812196 0.001789721 12 1 0.000165016 0.003650769 0.000962638 13 6 -0.020795779 0.014549861 -0.009018754 14 1 0.005855122 -0.007322930 0.014497981 15 6 -0.000423397 0.006416748 -0.025488795 16 1 0.002533901 -0.007456050 0.014261797 17 6 -0.012253903 -0.002146728 -0.015573707 18 6 0.002559736 -0.003555598 -0.019564169 19 8 -0.002684999 0.000102061 -0.007214334 20 8 0.002582055 0.000205476 0.004561624 21 8 0.000323515 0.000371972 0.003971450 22 1 -0.002773220 -0.002412401 0.003959213 23 1 0.005963204 -0.002272380 0.000798988 ------------------------------------------------------------------- Cartesian Forces: Max 0.030692974 RMS 0.008827287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010594663 RMS 0.003000094 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 17 18 19 Eigenvalues --- -0.09704 -0.01521 -0.01380 -0.00085 0.00124 Eigenvalues --- 0.00305 0.00889 0.01092 0.01213 0.01347 Eigenvalues --- 0.01571 0.01841 0.02139 0.02257 0.02570 Eigenvalues --- 0.02879 0.03217 0.03296 0.03557 0.03995 Eigenvalues --- 0.04184 0.04196 0.04319 0.04793 0.04966 Eigenvalues --- 0.05423 0.06170 0.07209 0.07296 0.07923 Eigenvalues --- 0.08101 0.08609 0.09115 0.11514 0.11709 Eigenvalues --- 0.15064 0.15277 0.17007 0.17927 0.18613 Eigenvalues --- 0.20848 0.21946 0.23914 0.25093 0.26589 Eigenvalues --- 0.27113 0.28068 0.31874 0.32121 0.34544 Eigenvalues --- 0.35321 0.35766 0.36582 0.36991 0.37754 Eigenvalues --- 0.37849 0.37908 0.38086 0.38279 0.38366 Eigenvalues --- 0.63638 1.03189 1.042691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00667 0.00178 0.00192 -0.00332 0.47544 R6 R7 R8 R9 R10 1 0.00032 -0.10218 0.06714 0.00114 0.53257 R11 R12 R13 R14 R15 1 0.00423 -0.11219 0.04791 0.00089 -0.00288 R16 R17 R18 R19 R20 1 -0.09838 0.00483 -0.03342 0.01657 -0.04926 R21 R22 R23 R24 R25 1 0.00091 0.20048 0.00064 -0.00882 -0.00251 R26 R27 A1 A2 A3 1 -0.00150 -0.00212 0.01451 0.01211 -0.03053 A4 A5 A6 A7 A8 1 0.01228 -0.01409 0.00106 -0.03015 -0.00068 A9 A10 A11 A12 A13 1 0.04116 -0.07328 -0.05261 0.00621 -0.00604 A14 A15 A16 A17 A18 1 -0.02662 0.01690 -0.04367 -0.00266 0.04331 A19 A20 A21 A22 A23 1 -0.09072 0.01495 -0.01035 -0.02116 0.02639 A24 A25 A26 A27 A28 1 0.01558 -0.00133 0.01110 -0.01632 0.01537 A29 A30 A31 A32 A33 1 -0.01043 -0.00134 -0.04291 0.07326 0.01503 A34 A35 A36 A37 A38 1 0.03888 0.05630 0.00063 0.04890 0.00082 A39 A40 A41 A42 A43 1 0.06708 0.05278 0.04820 -0.00506 -0.04061 A44 A45 A46 A47 A48 1 -0.01945 0.03754 -0.01902 0.00645 -0.01350 A49 A50 A51 A52 A53 1 0.00705 0.00172 -0.00637 0.00489 -0.02690 D1 D2 D3 D4 D5 1 -0.06087 0.01353 -0.06226 -0.06549 -0.02266 D6 D7 D8 D9 D10 1 0.05174 -0.02406 -0.02729 -0.03266 0.04173 D11 D12 D13 D14 D15 1 -0.03406 -0.03729 0.00425 0.03370 0.02824 D16 D17 D18 D19 D20 1 -0.03418 -0.00473 -0.01019 -0.03373 -0.00428 D21 D22 D23 D24 D25 1 -0.00974 0.01090 -0.04050 -0.00696 -0.05836 D26 D27 D28 D29 D30 1 -0.02612 -0.07753 0.08058 0.06957 0.05900 D31 D32 D33 D34 D35 1 0.04799 -0.00263 -0.01364 0.01731 0.00630 D36 D37 D38 D39 D40 1 0.02050 -0.00654 -0.00661 0.01430 -0.01273 D41 D42 D43 D44 D45 1 -0.01281 0.04832 0.02128 0.02121 0.04290 D46 D47 D48 D49 D50 1 0.01587 0.01579 -0.01548 0.03635 -0.00246 D51 D52 D53 D54 D55 1 0.04937 0.01951 0.07133 -0.08015 -0.05247 D56 D57 D58 D59 D60 1 -0.03261 -0.00493 -0.03693 -0.00924 0.00764 D61 D62 D63 D64 D65 1 0.03533 0.00308 -0.06528 -0.23664 0.08018 D66 D67 D68 D69 D70 1 0.01183 -0.15953 0.23178 0.16343 -0.00793 D71 D72 D73 D74 D75 1 0.03666 0.05429 0.00526 0.02290 -0.12710 D76 D77 D78 D79 D80 1 -0.10946 -0.07701 -0.07751 -0.02508 -0.02558 D81 D82 D83 D84 D85 1 0.14390 0.14340 -0.01350 -0.00639 0.01868 D86 D87 D88 D89 D90 1 0.02578 0.02671 0.02729 -0.01971 -0.03521 RFO step: Lambda0=2.644595343D-04 Lambda=-4.48863876D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.03268478 RMS(Int)= 0.00084942 Iteration 2 RMS(Cart)= 0.00105784 RMS(Int)= 0.00045663 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00045663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88274 0.00105 0.00000 0.00457 0.00468 2.88742 R2 2.94208 -0.00013 0.00000 0.00158 0.00169 2.94376 R3 2.04134 0.00012 0.00000 0.00044 0.00044 2.04178 R4 2.05073 0.00008 0.00000 0.00024 0.00024 2.05096 R5 4.26036 -0.00082 0.00000 0.01889 0.01846 4.27882 R6 2.02900 0.00004 0.00000 0.00042 0.00042 2.02942 R7 2.60176 -0.00431 0.00000 -0.02516 -0.02555 2.57620 R8 4.19703 0.00599 0.00000 0.05391 0.05450 4.25153 R9 2.89514 -0.00210 0.00000 -0.01160 -0.01163 2.88352 R10 4.38477 -0.00312 0.00000 0.00500 0.00471 4.38948 R11 2.02955 -0.00002 0.00000 -0.00060 -0.00060 2.02895 R12 2.56864 0.01059 0.00000 0.04155 0.04126 2.60990 R13 4.30396 0.00592 0.00000 0.04701 0.04755 4.35151 R14 2.04235 0.00001 0.00000 0.00048 0.00048 2.04282 R15 2.05064 -0.00003 0.00000 0.00020 0.00020 2.05085 R16 2.57076 -0.00179 0.00000 -0.00306 -0.00134 2.56941 R17 2.82039 -0.00023 0.00000 -0.00148 -0.00113 2.81926 R18 1.99999 0.00027 0.00000 0.00013 0.00004 2.00004 R19 2.81857 -0.00088 0.00000 -0.00345 -0.00309 2.81548 R20 1.99580 -0.00010 0.00000 0.00057 0.00055 1.99635 R21 2.02882 -0.00015 0.00000 -0.00068 -0.00068 2.02814 R22 2.67900 -0.00492 0.00000 -0.01175 -0.01244 2.66656 R23 2.02789 0.00002 0.00000 0.00035 0.00035 2.02825 R24 2.64941 0.00021 0.00000 -0.00025 -0.00118 2.64823 R25 2.24593 0.00078 0.00000 0.00043 0.00043 2.24636 R26 2.64953 -0.00020 0.00000 -0.00129 -0.00222 2.64731 R27 2.24578 0.00057 0.00000 0.00050 0.00050 2.24628 A1 1.97050 0.00084 0.00000 0.00492 0.00482 1.97532 A2 1.94179 -0.00012 0.00000 -0.00211 -0.00213 1.93967 A3 1.83833 -0.00016 0.00000 -0.00023 -0.00015 1.83818 A4 1.95506 -0.00050 0.00000 -0.00009 0.00010 1.95516 A5 1.88128 -0.00005 0.00000 -0.00200 -0.00213 1.87914 A6 1.86902 -0.00002 0.00000 -0.00084 -0.00086 1.86816 A7 1.66516 -0.00208 0.00000 -0.01263 -0.01257 1.65259 A8 2.00823 0.00019 0.00000 -0.00357 -0.00353 2.00470 A9 2.06603 0.00176 0.00000 0.01124 0.01135 2.07738 A10 2.13977 -0.00237 0.00000 -0.01748 -0.01755 2.12221 A11 1.73849 0.00034 0.00000 -0.00225 -0.00247 1.73602 A12 1.70741 -0.00003 0.00000 0.00073 0.00103 1.70844 A13 2.11759 -0.00115 0.00000 -0.00141 -0.00172 2.11587 A14 1.47731 -0.00033 0.00000 -0.00437 -0.00450 1.47280 A15 1.50658 0.00038 0.00000 0.00631 0.00647 1.51305 A16 1.66847 -0.00024 0.00000 -0.00356 -0.00352 1.66495 A17 2.00278 -0.00015 0.00000 0.00760 0.00777 2.01055 A18 2.05676 0.00013 0.00000 -0.00034 -0.00026 2.05650 A19 2.13149 -0.00030 0.00000 -0.00555 -0.00577 2.12572 A20 1.80069 -0.00080 0.00000 -0.00282 -0.00302 1.79766 A21 1.67188 -0.00155 0.00000 -0.00972 -0.00949 1.66239 A22 2.11849 0.00127 0.00000 0.00051 0.00009 2.11858 A23 1.58615 -0.00169 0.00000 -0.01352 -0.01357 1.57258 A24 1.43723 -0.00016 0.00000 0.00269 0.00290 1.44013 A25 1.98475 -0.00104 0.00000 -0.00362 -0.00385 1.98091 A26 1.95488 0.00066 0.00000 0.00090 0.00104 1.95592 A27 1.87358 0.00026 0.00000 0.00133 0.00132 1.87490 A28 1.93646 0.00012 0.00000 0.00119 0.00130 1.93776 A29 1.83571 0.00037 0.00000 0.00266 0.00268 1.83839 A30 1.86954 -0.00036 0.00000 -0.00229 -0.00233 1.86721 A31 1.87566 0.00063 0.00000 -0.00169 -0.00199 1.87367 A32 2.24021 -0.00663 0.00000 -0.04705 -0.04862 2.19159 A33 1.89291 -0.00020 0.00000 -0.00193 -0.00264 1.89027 A34 2.12192 0.00142 0.00000 0.01292 0.01250 2.13442 A35 1.99334 0.00180 0.00000 0.02079 0.02122 2.01456 A36 1.88928 -0.00018 0.00000 0.00111 0.00087 1.89015 A37 2.18451 -0.00727 0.00000 -0.05747 -0.05888 2.12563 A38 1.89368 0.00097 0.00000 0.00196 0.00120 1.89488 A39 2.12291 0.00090 0.00000 0.01461 0.01415 2.13706 A40 2.02742 0.00086 0.00000 0.01513 0.01542 2.04284 A41 2.11418 0.00083 0.00000 0.00353 0.00326 2.11744 A42 2.08325 -0.00051 0.00000 0.00365 0.00369 2.08694 A43 2.08164 0.00012 0.00000 -0.00422 -0.00452 2.07711 A44 2.08951 0.00087 0.00000 -0.00080 -0.00087 2.08864 A45 2.11363 -0.00121 0.00000 -0.00915 -0.00942 2.10420 A46 2.07468 0.00089 0.00000 0.01344 0.01322 2.08791 A47 1.85061 -0.00060 0.00000 0.00022 0.00111 1.85172 A48 2.29802 0.00004 0.00000 -0.00077 -0.00122 2.29680 A49 2.13451 0.00056 0.00000 0.00054 0.00009 2.13460 A50 1.85053 -0.00010 0.00000 0.00201 0.00288 1.85341 A51 2.29650 -0.00040 0.00000 -0.00195 -0.00242 2.29408 A52 2.13605 0.00051 0.00000 0.00012 -0.00035 2.13569 A53 1.93135 -0.00007 0.00000 -0.00217 -0.00245 1.92889 D1 -1.22391 0.00001 0.00000 -0.00489 -0.00525 -1.22916 D2 -3.02611 0.00063 0.00000 0.00473 0.00447 -3.02163 D3 0.55498 -0.00084 0.00000 -0.00890 -0.00900 0.54598 D4 -1.27763 -0.00106 0.00000 -0.01399 -0.01413 -1.29177 D5 0.99164 -0.00010 0.00000 -0.00278 -0.00299 0.98865 D6 -0.81056 0.00053 0.00000 0.00684 0.00674 -0.80382 D7 2.77053 -0.00095 0.00000 -0.00679 -0.00674 2.76379 D8 0.93791 -0.00117 0.00000 -0.01188 -0.01187 0.92605 D9 3.01084 -0.00028 0.00000 -0.00494 -0.00513 3.00571 D10 1.20864 0.00035 0.00000 0.00469 0.00460 1.21324 D11 -1.49346 -0.00112 0.00000 -0.00894 -0.00888 -1.50233 D12 2.95711 -0.00135 0.00000 -0.01404 -0.01401 2.94311 D13 0.01647 0.00035 0.00000 0.00390 0.00383 0.02030 D14 2.22928 0.00022 0.00000 0.00328 0.00330 2.23257 D15 -2.00643 0.00032 0.00000 0.00181 0.00186 -2.00457 D16 -2.19203 0.00025 0.00000 0.00282 0.00270 -2.18933 D17 0.02078 0.00011 0.00000 0.00219 0.00216 0.02294 D18 2.06826 0.00021 0.00000 0.00073 0.00073 2.06898 D19 2.03945 0.00059 0.00000 0.00514 0.00502 2.04446 D20 -2.03093 0.00046 0.00000 0.00452 0.00448 -2.02645 D21 0.01655 0.00056 0.00000 0.00305 0.00304 0.01959 D22 1.16581 0.00004 0.00000 0.00077 0.00098 1.16679 D23 -1.14218 0.00711 0.00000 0.06017 0.05921 -1.08297 D24 -3.08252 -0.00020 0.00000 -0.00633 -0.00601 -3.08853 D25 0.89268 0.00687 0.00000 0.05306 0.05222 0.94490 D26 -0.92266 -0.00132 0.00000 -0.00823 -0.00821 -0.93087 D27 3.05254 0.00574 0.00000 0.05117 0.05002 3.10256 D28 -0.59286 0.00161 0.00000 0.01250 0.01243 -0.58043 D29 2.43639 0.00734 0.00000 0.04984 0.04961 2.48600 D30 1.16131 -0.00039 0.00000 0.00095 0.00109 1.16240 D31 -2.09262 0.00533 0.00000 0.03829 0.03827 -2.05435 D32 3.01685 -0.00037 0.00000 -0.00175 -0.00176 3.01509 D33 -0.23708 0.00536 0.00000 0.03560 0.03541 -0.20167 D34 1.59526 -0.00040 0.00000 -0.00075 -0.00075 1.59451 D35 -1.65867 0.00532 0.00000 0.03659 0.03643 -1.62224 D36 1.14213 0.00071 0.00000 0.00341 0.00370 1.14582 D37 -1.08028 0.00055 0.00000 0.00414 0.00433 -1.07596 D38 -3.09604 0.00071 0.00000 0.00479 0.00495 -3.09109 D39 3.01478 -0.00036 0.00000 0.00027 0.00036 3.01515 D40 0.79238 -0.00051 0.00000 0.00100 0.00099 0.79337 D41 -1.22338 -0.00036 0.00000 0.00165 0.00161 -1.22177 D42 -0.59587 0.00260 0.00000 0.01658 0.01655 -0.57933 D43 -2.81828 0.00244 0.00000 0.01731 0.01718 -2.80110 D44 1.44915 0.00260 0.00000 0.01796 0.01780 1.46695 D45 1.12938 0.00229 0.00000 0.01643 0.01659 1.14597 D46 -1.09303 0.00213 0.00000 0.01716 0.01722 -1.07580 D47 -3.10878 0.00228 0.00000 0.01780 0.01784 -3.09094 D48 -1.04419 -0.00100 0.00000 -0.00428 -0.00449 -1.04868 D49 1.22235 -0.00707 0.00000 -0.05834 -0.05729 1.16505 D50 -3.08733 -0.00059 0.00000 -0.01052 -0.01087 -3.09821 D51 -0.82080 -0.00666 0.00000 -0.06458 -0.06368 -0.88448 D52 1.02914 -0.00117 0.00000 -0.00686 -0.00686 1.02227 D53 -2.98751 -0.00724 0.00000 -0.06091 -0.05967 -3.04719 D54 -2.41258 -0.00716 0.00000 -0.04910 -0.04917 -2.46175 D55 0.63082 -0.00191 0.00000 -0.01424 -0.01425 0.61657 D56 2.13463 -0.00605 0.00000 -0.03958 -0.03987 2.09476 D57 -1.10516 -0.00080 0.00000 -0.00473 -0.00495 -1.11011 D58 0.22738 -0.00442 0.00000 -0.02970 -0.02980 0.19758 D59 -3.01241 0.00083 0.00000 0.00515 0.00512 -3.00729 D60 1.73432 -0.00675 0.00000 -0.04414 -0.04409 1.69023 D61 -1.50547 -0.00150 0.00000 -0.00928 -0.00917 -1.51464 D62 -0.05609 -0.00065 0.00000 -0.00335 -0.00340 -0.05948 D63 -2.47459 0.00863 0.00000 0.07280 0.07392 -2.40067 D64 1.38640 0.00483 0.00000 0.02701 0.02753 1.41393 D65 2.42685 -0.00962 0.00000 -0.07340 -0.07459 2.35226 D66 0.00834 -0.00034 0.00000 0.00274 0.00273 0.01108 D67 -2.41385 -0.00415 0.00000 -0.04304 -0.04366 -2.45751 D68 -1.49238 -0.00542 0.00000 -0.02809 -0.02866 -1.52104 D69 2.37230 0.00386 0.00000 0.04805 0.04866 2.42096 D70 -0.04989 0.00006 0.00000 0.00227 0.00227 -0.04763 D71 2.35432 -0.00655 0.00000 -0.06271 -0.06151 2.29281 D72 -0.80358 -0.00577 0.00000 -0.04975 -0.04867 -0.85225 D73 0.05254 0.00031 0.00000 -0.00270 -0.00282 0.04972 D74 -3.10537 0.00109 0.00000 0.01026 0.01002 -3.09534 D75 -2.37440 -0.00345 0.00000 -0.04140 -0.04187 -2.41627 D76 0.75088 -0.00267 0.00000 -0.02844 -0.02903 0.72185 D77 -2.33103 0.00683 0.00000 0.05283 0.05153 -2.27950 D78 0.80140 0.00620 0.00000 0.05005 0.04891 0.85031 D79 -0.06624 0.00027 0.00000 -0.00176 -0.00164 -0.06788 D80 3.06618 -0.00035 0.00000 -0.00454 -0.00426 3.06193 D81 2.40013 0.00386 0.00000 0.04135 0.04174 2.44187 D82 -0.75063 0.00323 0.00000 0.03856 0.03912 -0.71151 D83 -0.02306 0.00039 0.00000 0.00204 0.00207 -0.02099 D84 -3.05482 -0.00508 0.00000 -0.03304 -0.03331 -3.08813 D85 3.02218 0.00558 0.00000 0.03666 0.03661 3.05879 D86 -0.00958 0.00012 0.00000 0.00159 0.00123 -0.00835 D87 0.10155 -0.00010 0.00000 -0.00021 -0.00040 0.10115 D88 -3.03194 0.00045 0.00000 0.00226 0.00192 -3.03001 D89 -0.09668 -0.00013 0.00000 0.00171 0.00191 -0.09478 D90 3.05936 -0.00081 0.00000 -0.00975 -0.00946 3.04989 Item Value Threshold Converged? Maximum Force 0.010595 0.000450 NO RMS Force 0.003000 0.000300 NO Maximum Displacement 0.158616 0.001800 NO RMS Displacement 0.033401 0.001200 NO Predicted change in Energy=-1.184073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001036 -0.425059 0.156757 2 6 0 -0.143246 0.283197 1.502940 3 6 0 2.468523 0.185016 0.592385 4 6 0 1.469788 -0.464875 -0.360774 5 1 0 -0.445686 -1.408469 0.184092 6 1 0 -0.578797 0.168265 -0.543020 7 1 0 1.780443 -1.466146 -0.624485 8 1 0 1.510830 0.129086 -1.268142 9 6 0 0.888253 -1.350806 2.683149 10 6 0 2.190918 -1.371437 2.294105 11 1 0 3.501066 0.066636 0.322912 12 1 0 -1.122288 0.226003 1.940563 13 6 0 2.039039 1.265322 1.337980 14 1 0 2.678915 2.107604 1.519581 15 6 0 0.709445 1.301849 1.809154 16 1 0 0.360325 2.162990 2.346305 17 6 0 2.616728 -2.790508 2.136977 18 6 0 0.415010 -2.759875 2.810811 19 8 0 1.525145 -3.570749 2.541387 20 8 0 3.632594 -3.271384 1.749886 21 8 0 -0.651178 -3.210212 3.081725 22 1 0 0.528936 -0.682192 3.420713 23 1 0 2.906924 -0.694420 2.674912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527957 0.000000 3 C 2.578848 2.767687 0.000000 4 C 1.557773 2.575833 1.525890 0.000000 5 H 1.080464 2.166232 3.346418 2.203699 0.000000 6 H 1.085324 2.094962 3.252012 2.151924 1.741408 7 H 2.204652 3.359571 2.163460 1.081015 2.369129 8 H 2.148696 3.230885 2.093290 1.085261 2.881148 9 C 2.833164 2.264255 3.037647 3.223123 2.833374 10 C 3.203041 2.968515 2.322813 2.896596 3.377159 11 H 3.538302 3.836714 1.073673 2.208171 4.215691 12 H 2.206286 1.073922 3.835778 3.534447 2.492885 13 C 2.899333 2.398781 1.381098 2.490661 3.828116 14 H 3.929721 3.360555 2.144832 3.408133 4.889727 15 C 2.492884 1.363269 2.412924 2.899658 3.364666 16 H 3.408989 2.120960 3.381290 3.932538 4.252074 17 C 4.044560 4.179369 3.355811 3.600389 3.886151 18 C 3.559036 3.358937 4.220274 4.054446 3.076807 19 O 4.231398 4.326061 4.335244 4.251124 3.757189 20 O 4.881376 5.191627 3.826430 4.124210 4.749160 21 O 4.091198 3.867100 5.239936 4.887348 3.418301 22 H 3.316355 2.249814 3.537442 3.902829 3.457323 23 H 3.854588 3.410688 2.302720 3.366517 4.237221 6 7 8 9 10 6 H 0.000000 7 H 2.871228 0.000000 8 H 2.212212 1.741192 0.000000 9 C 3.855902 3.427791 4.265019 0.000000 10 C 4.253385 2.948835 3.924754 1.359675 0.000000 11 H 4.171983 2.491490 2.548801 3.795609 2.769502 12 H 2.543010 4.227136 4.151926 2.660834 3.695151 13 C 3.405108 3.373286 2.891697 3.158784 2.808868 14 H 4.316022 4.263327 3.612527 4.064598 3.597465 15 C 2.911580 3.838154 3.389298 2.798646 3.094576 16 H 3.634429 4.900301 4.304028 3.569164 3.980700 17 C 5.113521 3.174741 4.619726 2.314880 1.489888 18 C 4.561780 3.916554 5.117106 1.491889 2.312703 19 O 5.283972 3.810154 5.310508 2.313844 2.311142 20 O 5.901221 3.510980 5.017326 3.477212 2.446304 21 O 4.955616 4.763459 5.894619 2.446652 3.475479 22 H 4.202562 4.306331 4.858771 1.058373 2.122850 23 H 4.821780 3.570789 4.263204 2.122720 1.056423 11 12 13 14 15 11 H 0.000000 12 H 4.900775 0.000000 13 C 2.145864 3.381904 0.000000 14 H 2.504695 4.262252 1.073247 0.000000 15 C 3.395263 2.128370 1.411084 2.147535 0.000000 16 H 4.284049 2.472789 2.154207 2.462194 1.073303 17 C 3.498022 4.808134 4.173952 4.937261 4.526873 18 C 4.868526 3.469305 4.583548 5.521312 4.193758 19 O 4.696431 4.667463 5.009976 5.883788 4.994371 20 O 3.632620 5.905673 4.826053 5.467728 5.427962 21 O 5.965728 3.651269 5.505299 6.465986 4.881540 22 H 4.357829 2.396290 3.226609 4.002459 2.562446 23 H 2.542462 4.197737 2.526104 3.039427 3.092498 16 17 18 19 20 16 H 0.000000 17 C 5.447230 0.000000 18 C 4.945033 2.302727 0.000000 19 O 5.854112 1.401384 1.400895 0.000000 20 O 6.371489 1.188724 3.426376 2.270999 0.000000 21 O 5.516818 3.427523 1.188678 2.271197 4.486451 22 H 3.045956 3.232932 2.168346 3.179529 4.373588 23 H 3.841607 2.183385 3.239476 3.193808 2.832492 21 22 23 21 O 0.000000 22 H 2.810421 0.000000 23 H 4.376620 2.492228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.466610 -0.829184 1.373013 2 6 0 1.594255 -1.386484 -0.043947 3 6 0 1.634303 1.379250 0.051970 4 6 0 1.505372 0.727221 1.425497 5 1 0 0.596198 -1.229838 1.872275 6 1 0 2.336999 -1.198499 1.905888 7 1 0 0.666953 1.136143 1.971786 8 1 0 2.403692 1.011949 1.963774 9 6 0 -0.457404 -0.690428 -0.702015 10 6 0 -0.437281 0.668947 -0.722285 11 1 0 1.541595 2.448878 0.043250 12 1 0 1.455217 -2.448221 -0.125751 13 6 0 2.364822 0.712712 -0.912135 14 1 0 3.006522 1.241520 -1.590694 15 6 0 2.329116 -0.697032 -0.962172 16 1 0 2.934651 -1.218040 -1.679012 17 6 0 -1.709965 1.171134 -0.132498 18 6 0 -1.754292 -1.131064 -0.110699 19 8 0 -2.486926 0.036731 0.138315 20 8 0 -2.086057 2.271918 0.112235 21 8 0 -2.179092 -2.213506 0.135915 22 1 0 -0.106257 -1.273275 -1.512656 23 1 0 -0.032185 1.217798 -1.528939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436221 0.7129309 0.5601821 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.9583496786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.557749337 A.U. after 13 cycles Convg = 0.9667D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116703 -0.001752374 0.002265857 2 6 -0.004479651 -0.008403179 -0.012510325 3 6 -0.013013609 0.008182197 -0.000565391 4 6 0.001077276 -0.004068044 0.001822307 5 1 0.000992903 -0.000408956 0.000476883 6 1 -0.001294912 -0.001287299 -0.000058671 7 1 -0.001061994 -0.000703832 0.001237493 8 1 0.001676304 -0.001400526 -0.000891054 9 6 0.001968613 0.007514021 0.028274876 10 6 0.014778660 0.007247556 0.019177825 11 1 0.000762238 0.002213677 0.002116498 12 1 0.000102462 0.003063017 0.000709473 13 6 -0.007039874 -0.001138112 -0.020065949 14 1 0.006185422 -0.007362318 0.012077605 15 6 0.001757505 0.010832419 -0.019845859 16 1 0.004087830 -0.006198787 0.012452075 17 6 -0.010972812 -0.001332502 -0.013781950 18 6 0.001372425 -0.001723303 -0.018330524 19 8 -0.002353201 0.000794070 -0.007274214 20 8 0.002425436 -0.000001077 0.004169883 21 8 0.000228349 0.000067921 0.004128766 22 1 -0.002914133 -0.002022224 0.003574088 23 1 0.005598059 -0.002112345 0.000840310 ------------------------------------------------------------------- Cartesian Forces: Max 0.028274876 RMS 0.007871699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010573624 RMS 0.002846052 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 18 19 20 Eigenvalues --- -0.09650 -0.01434 -0.01061 -0.00074 0.00128 Eigenvalues --- 0.00310 0.00891 0.01092 0.01206 0.01364 Eigenvalues --- 0.01560 0.01827 0.02126 0.02272 0.02558 Eigenvalues --- 0.02867 0.03173 0.03226 0.03539 0.03980 Eigenvalues --- 0.04175 0.04191 0.04326 0.04769 0.04961 Eigenvalues --- 0.05404 0.06033 0.07200 0.07286 0.07930 Eigenvalues --- 0.08047 0.08565 0.09040 0.11529 0.11706 Eigenvalues --- 0.14959 0.15190 0.16910 0.17929 0.18584 Eigenvalues --- 0.20784 0.22714 0.24880 0.25472 0.26992 Eigenvalues --- 0.27439 0.28027 0.31691 0.31979 0.34423 Eigenvalues --- 0.35287 0.35733 0.36582 0.36991 0.37758 Eigenvalues --- 0.37848 0.37908 0.38086 0.38281 0.38366 Eigenvalues --- 0.63572 1.03189 1.042641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00605 0.00158 0.00196 -0.00333 0.47442 R6 R7 R8 R9 R10 1 0.00028 -0.09930 0.07120 0.00176 0.53277 R11 R12 R13 R14 R15 1 0.00428 -0.11706 0.05108 0.00091 -0.00288 R16 R17 R18 R19 R20 1 -0.09915 0.00438 -0.03428 0.01627 -0.05031 R21 R22 R23 R24 R25 1 0.00098 0.20193 0.00059 -0.00833 -0.00251 R26 R27 A1 A2 A3 1 -0.00108 -0.00212 0.01388 0.01192 -0.02990 A4 A5 A6 A7 A8 1 0.01233 -0.01363 0.00077 -0.03098 -0.00167 A9 A10 A11 A12 A13 1 0.04080 -0.07206 -0.05278 0.00625 -0.00549 A14 A15 A16 A17 A18 1 -0.02652 0.01490 -0.04574 -0.00366 0.04418 A19 A20 A21 A22 A23 1 -0.09095 0.01403 -0.00810 -0.02136 0.02700 A24 A25 A26 A27 A28 1 0.01417 -0.00145 0.01067 -0.01567 0.01570 A29 A30 A31 A32 A33 1 -0.01064 -0.00148 -0.04202 0.07185 0.01557 A34 A35 A36 A37 A38 1 0.03846 0.05210 -0.00020 0.05111 0.00096 A39 A40 A41 A42 A43 1 0.06652 0.04635 0.04731 -0.00557 -0.04006 A44 A45 A46 A47 A48 1 -0.01996 0.03904 -0.01960 0.00612 -0.01328 A49 A50 A51 A52 A53 1 0.00714 0.00115 -0.00613 0.00503 -0.02682 D1 D2 D3 D4 D5 1 -0.06111 0.01351 -0.06384 -0.06317 -0.02333 D6 D7 D8 D9 D10 1 0.05130 -0.02605 -0.02538 -0.03332 0.04130 D11 D12 D13 D14 D15 1 -0.03604 -0.03538 0.00371 0.03305 0.02756 D16 D17 D18 D19 D20 1 -0.03421 -0.00487 -0.01036 -0.03370 -0.00436 D21 D22 D23 D24 D25 1 -0.00985 0.01065 -0.03493 -0.00723 -0.05281 D26 D27 D28 D29 D30 1 -0.02581 -0.07139 0.08077 0.07192 0.05793 D31 D32 D33 D34 D35 1 0.04907 -0.00363 -0.01248 0.01755 0.00869 D36 D37 D38 D39 D40 1 0.02174 -0.00478 -0.00476 0.01288 -0.01364 D41 D42 D43 D44 D45 1 -0.01362 0.04827 0.02175 0.02177 0.04116 D46 D47 D48 D49 D50 1 0.01465 0.01467 -0.01685 0.02920 -0.00204 D51 D52 D53 D54 D55 1 0.04401 0.01963 0.06568 -0.08324 -0.05364 D56 D57 D58 D59 D60 1 -0.03423 -0.00462 -0.03925 -0.00964 0.00539 D61 D62 D63 D64 D65 1 0.03500 0.00433 -0.06353 -0.23659 0.07860 D66 D67 D68 D69 D70 1 0.01074 -0.16232 0.23293 0.16508 -0.00799 D71 D72 D73 D74 D75 1 0.03013 0.04862 0.00689 0.02538 -0.13048 D76 D77 D78 D79 D80 1 -0.11199 -0.07069 -0.07261 -0.02496 -0.02688 D81 D82 D83 D84 D85 1 0.14757 0.14565 -0.01307 -0.00685 0.01901 D86 D87 D88 D89 D90 1 0.02522 0.02761 0.02948 -0.02130 -0.03768 RFO step: Lambda0=8.621613652D-05 Lambda=-4.12460328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03633405 RMS(Int)= 0.00091687 Iteration 2 RMS(Cart)= 0.00117335 RMS(Int)= 0.00048494 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00048494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88742 -0.00153 0.00000 -0.00598 -0.00597 2.88145 R2 2.94376 -0.00027 0.00000 0.00025 0.00039 2.94415 R3 2.04178 -0.00003 0.00000 0.00058 0.00058 2.04236 R4 2.05096 0.00003 0.00000 0.00001 0.00001 2.05098 R5 4.27882 -0.00202 0.00000 0.01020 0.01004 4.28886 R6 2.02942 0.00003 0.00000 -0.00028 -0.00028 2.02914 R7 2.57620 0.00511 0.00000 0.02065 0.02036 2.59656 R8 4.25153 0.00622 0.00000 0.05722 0.05776 4.30929 R9 2.88352 0.00070 0.00000 0.00305 0.00315 2.88667 R10 4.38948 -0.00284 0.00000 -0.00714 -0.00762 4.38186 R11 2.02895 -0.00004 0.00000 0.00051 0.00051 2.02946 R12 2.60990 -0.01057 0.00000 -0.04503 -0.04548 2.56442 R13 4.35151 0.00515 0.00000 0.04320 0.04369 4.39520 R14 2.04282 0.00004 0.00000 0.00013 0.00013 2.04296 R15 2.05085 0.00004 0.00000 -0.00001 -0.00001 2.05084 R16 2.56941 -0.00160 0.00000 -0.00291 -0.00112 2.56830 R17 2.81926 -0.00080 0.00000 -0.00290 -0.00244 2.81682 R18 2.00004 -0.00023 0.00000 0.00008 0.00002 2.00006 R19 2.81548 -0.00053 0.00000 -0.00187 -0.00158 2.81390 R20 1.99635 0.00044 0.00000 0.00183 0.00182 1.99817 R21 2.02814 -0.00005 0.00000 0.00034 0.00034 2.02848 R22 2.66656 -0.00027 0.00000 0.00435 0.00361 2.67017 R23 2.02825 -0.00007 0.00000 -0.00050 -0.00050 2.02775 R24 2.64823 0.00021 0.00000 -0.00005 -0.00109 2.64714 R25 2.24636 0.00072 0.00000 0.00044 0.00044 2.24680 R26 2.64731 -0.00007 0.00000 -0.00183 -0.00274 2.64456 R27 2.24628 0.00071 0.00000 0.00051 0.00051 2.24678 A1 1.97532 -0.00094 0.00000 -0.00159 -0.00183 1.97349 A2 1.93967 -0.00004 0.00000 -0.00032 -0.00022 1.93945 A3 1.83818 0.00075 0.00000 0.00367 0.00371 1.84189 A4 1.95516 0.00057 0.00000 -0.00041 -0.00025 1.95491 A5 1.87914 0.00006 0.00000 0.00122 0.00119 1.88034 A6 1.86816 -0.00035 0.00000 -0.00231 -0.00234 1.86582 A7 1.65259 -0.00036 0.00000 -0.00535 -0.00530 1.64729 A8 2.00470 0.00013 0.00000 0.00617 0.00638 2.01108 A9 2.07738 -0.00040 0.00000 -0.00244 -0.00240 2.07497 A10 2.12221 -0.00078 0.00000 -0.01047 -0.01069 2.11152 A11 1.73602 0.00047 0.00000 0.00341 0.00315 1.73917 A12 1.70844 -0.00199 0.00000 -0.01221 -0.01194 1.69649 A13 2.11587 0.00109 0.00000 0.00253 0.00213 2.11800 A14 1.47280 -0.00040 0.00000 -0.00623 -0.00629 1.46652 A15 1.51305 -0.00033 0.00000 0.00290 0.00313 1.51618 A16 1.66495 -0.00121 0.00000 -0.00894 -0.00888 1.65607 A17 2.01055 0.00001 0.00000 -0.00433 -0.00431 2.00624 A18 2.05650 0.00202 0.00000 0.01446 0.01454 2.07104 A19 2.12572 -0.00120 0.00000 -0.01024 -0.01043 2.11529 A20 1.79766 -0.00094 0.00000 -0.00930 -0.00949 1.78818 A21 1.66239 0.00033 0.00000 0.00071 0.00094 1.66333 A22 2.11858 -0.00113 0.00000 -0.00166 -0.00201 2.11658 A23 1.57258 -0.00166 0.00000 -0.01227 -0.01242 1.56016 A24 1.44013 0.00057 0.00000 0.00416 0.00437 1.44450 A25 1.98091 0.00051 0.00000 0.00163 0.00151 1.98242 A26 1.95592 -0.00037 0.00000 0.00100 0.00118 1.95710 A27 1.87490 0.00016 0.00000 -0.00041 -0.00052 1.87437 A28 1.93776 0.00006 0.00000 -0.00026 -0.00026 1.93750 A29 1.83839 -0.00030 0.00000 -0.00135 -0.00129 1.83710 A30 1.86721 -0.00008 0.00000 -0.00095 -0.00097 1.86625 A31 1.87367 0.00058 0.00000 0.00017 -0.00023 1.87345 A32 2.19159 -0.00824 0.00000 -0.06305 -0.06444 2.12715 A33 1.89027 0.00091 0.00000 0.00189 0.00082 1.89108 A34 2.13442 0.00124 0.00000 0.01829 0.01787 2.15229 A35 2.01456 0.00089 0.00000 0.01446 0.01479 2.02935 A36 1.89015 -0.00020 0.00000 0.00041 0.00022 1.89037 A37 2.12563 -0.00645 0.00000 -0.05571 -0.05727 2.06836 A38 1.89488 0.00001 0.00000 -0.00173 -0.00219 1.89269 A39 2.13706 0.00090 0.00000 0.00834 0.00787 2.14493 A40 2.04284 0.00144 0.00000 0.01823 0.01861 2.06145 A41 2.11744 -0.00201 0.00000 -0.01223 -0.01242 2.10501 A42 2.08694 0.00123 0.00000 0.00126 0.00122 2.08816 A43 2.07711 0.00103 0.00000 0.01260 0.01244 2.08955 A44 2.08864 -0.00066 0.00000 0.00192 0.00198 2.09062 A45 2.10420 0.00118 0.00000 0.00837 0.00808 2.11228 A46 2.08791 -0.00018 0.00000 -0.00797 -0.00830 2.07961 A47 1.85172 -0.00038 0.00000 0.00158 0.00238 1.85410 A48 2.29680 -0.00014 0.00000 -0.00107 -0.00148 2.29532 A49 2.13460 0.00052 0.00000 -0.00058 -0.00098 2.13362 A50 1.85341 -0.00073 0.00000 0.00022 0.00127 1.85468 A51 2.29408 -0.00001 0.00000 -0.00145 -0.00200 2.29208 A52 2.13569 0.00075 0.00000 0.00126 0.00071 2.13641 A53 1.92889 0.00021 0.00000 -0.00167 -0.00197 1.92693 D1 -1.22916 0.00035 0.00000 0.00333 0.00298 -1.22618 D2 -3.02163 -0.00003 0.00000 0.00100 0.00089 -3.02074 D3 0.54598 -0.00225 0.00000 -0.01445 -0.01439 0.53159 D4 -1.29177 -0.00090 0.00000 -0.00877 -0.00896 -1.30073 D5 0.98865 0.00032 0.00000 0.00122 0.00098 0.98963 D6 -0.80382 -0.00005 0.00000 -0.00111 -0.00110 -0.80493 D7 2.76379 -0.00227 0.00000 -0.01656 -0.01639 2.74740 D8 0.92605 -0.00092 0.00000 -0.01088 -0.01096 0.91508 D9 3.00571 0.00031 0.00000 0.00040 0.00019 3.00590 D10 1.21324 -0.00006 0.00000 -0.00193 -0.00189 1.21134 D11 -1.50233 -0.00229 0.00000 -0.01738 -0.01718 -1.51951 D12 2.94311 -0.00094 0.00000 -0.01170 -0.01175 2.93135 D13 0.02030 -0.00040 0.00000 -0.00541 -0.00536 0.01494 D14 2.23257 -0.00021 0.00000 -0.00356 -0.00346 2.22912 D15 -2.00457 -0.00042 0.00000 -0.00441 -0.00429 -2.00886 D16 -2.18933 -0.00005 0.00000 -0.00331 -0.00335 -2.19268 D17 0.02294 0.00015 0.00000 -0.00147 -0.00145 0.02150 D18 2.06898 -0.00007 0.00000 -0.00232 -0.00228 2.06670 D19 2.04446 0.00002 0.00000 -0.00103 -0.00109 2.04337 D20 -2.02645 0.00022 0.00000 0.00082 0.00081 -2.02564 D21 0.01959 0.00000 0.00000 -0.00003 -0.00003 0.01957 D22 1.16679 0.00033 0.00000 -0.00021 0.00007 1.16686 D23 -1.08297 0.00629 0.00000 0.05832 0.05712 -1.02585 D24 -3.08853 0.00047 0.00000 0.00551 0.00597 -3.08256 D25 0.94490 0.00642 0.00000 0.06405 0.06302 1.00792 D26 -0.93087 0.00117 0.00000 0.00555 0.00559 -0.92528 D27 3.10256 0.00712 0.00000 0.06408 0.06264 -3.11798 D28 -0.58043 0.00115 0.00000 0.01082 0.01080 -0.56963 D29 2.48600 0.00636 0.00000 0.04627 0.04636 2.53236 D30 1.16240 -0.00053 0.00000 -0.00318 -0.00288 1.15952 D31 -2.05435 0.00468 0.00000 0.03227 0.03268 -2.02168 D32 3.01509 -0.00094 0.00000 -0.00644 -0.00641 3.00867 D33 -0.20167 0.00427 0.00000 0.02901 0.02915 -0.17252 D34 1.59451 -0.00010 0.00000 -0.00052 -0.00063 1.59389 D35 -1.62224 0.00511 0.00000 0.03493 0.03493 -1.58730 D36 1.14582 0.00088 0.00000 0.01023 0.01052 1.15634 D37 -1.07596 0.00091 0.00000 0.00776 0.00790 -1.06806 D38 -3.09109 0.00115 0.00000 0.00975 0.00988 -3.08122 D39 3.01515 -0.00081 0.00000 -0.00602 -0.00577 3.00938 D40 0.79337 -0.00078 0.00000 -0.00849 -0.00839 0.78498 D41 -1.22177 -0.00054 0.00000 -0.00650 -0.00641 -1.22818 D42 -0.57933 0.00081 0.00000 0.01175 0.01186 -0.56747 D43 -2.80110 0.00084 0.00000 0.00928 0.00923 -2.79187 D44 1.46695 0.00108 0.00000 0.01127 0.01121 1.47816 D45 1.14597 0.00225 0.00000 0.02110 0.02128 1.16725 D46 -1.07580 0.00228 0.00000 0.01863 0.01866 -1.05715 D47 -3.09094 0.00252 0.00000 0.02062 0.02064 -3.07030 D48 -1.04868 -0.00074 0.00000 -0.00608 -0.00623 -1.05490 D49 1.16505 -0.00658 0.00000 -0.05708 -0.05603 1.10902 D50 -3.09821 -0.00016 0.00000 0.00334 0.00301 -3.09519 D51 -0.88448 -0.00601 0.00000 -0.04766 -0.04679 -0.93127 D52 1.02227 0.00118 0.00000 0.00734 0.00731 1.02958 D53 -3.04719 -0.00467 0.00000 -0.04367 -0.04249 -3.08968 D54 -2.46175 -0.00642 0.00000 -0.04697 -0.04675 -2.50850 D55 0.61657 -0.00181 0.00000 -0.01636 -0.01631 0.60026 D56 2.09476 -0.00557 0.00000 -0.03967 -0.03963 2.05513 D57 -1.11011 -0.00096 0.00000 -0.00907 -0.00919 -1.11930 D58 0.19758 -0.00431 0.00000 -0.02839 -0.02820 0.16937 D59 -3.00729 0.00030 0.00000 0.00222 0.00224 -3.00505 D60 1.69023 -0.00572 0.00000 -0.04005 -0.03983 1.65040 D61 -1.51464 -0.00110 0.00000 -0.00944 -0.00939 -1.52403 D62 -0.05948 0.00093 0.00000 0.00492 0.00494 -0.05454 D63 -2.40067 0.00956 0.00000 0.07927 0.08041 -2.32026 D64 1.41393 0.00578 0.00000 0.03806 0.03869 1.45262 D65 2.35226 -0.00891 0.00000 -0.07823 -0.07940 2.27286 D66 0.01108 -0.00027 0.00000 -0.00388 -0.00393 0.00714 D67 -2.45751 -0.00406 0.00000 -0.04509 -0.04565 -2.50317 D68 -1.52104 -0.00473 0.00000 -0.02947 -0.02999 -1.55103 D69 2.42096 0.00391 0.00000 0.04488 0.04548 2.46644 D70 -0.04763 0.00013 0.00000 0.00367 0.00376 -0.04387 D71 2.29281 -0.00603 0.00000 -0.05808 -0.05652 2.23630 D72 -0.85225 -0.00525 0.00000 -0.04823 -0.04693 -0.89917 D73 0.04972 0.00016 0.00000 0.00197 0.00186 0.05158 D74 -3.09534 0.00093 0.00000 0.01182 0.01145 -3.08389 D75 -2.41627 -0.00387 0.00000 -0.04530 -0.04559 -2.46187 D76 0.72185 -0.00309 0.00000 -0.03545 -0.03600 0.68585 D77 -2.27950 0.00627 0.00000 0.05469 0.05344 -2.22605 D78 0.85031 0.00564 0.00000 0.04804 0.04688 0.89719 D79 -0.06788 0.00030 0.00000 0.00442 0.00461 -0.06327 D80 3.06193 -0.00033 0.00000 -0.00223 -0.00196 3.05997 D81 2.44187 0.00365 0.00000 0.03932 0.03984 2.48171 D82 -0.71151 0.00302 0.00000 0.03267 0.03327 -0.67823 D83 -0.02099 0.00056 0.00000 0.00470 0.00466 -0.01633 D84 -3.08813 -0.00466 0.00000 -0.03112 -0.03093 -3.11907 D85 3.05879 0.00495 0.00000 0.03371 0.03393 3.09272 D86 -0.00835 -0.00027 0.00000 -0.00211 -0.00166 -0.01001 D87 0.10115 -0.00018 0.00000 -0.00322 -0.00349 0.09766 D88 -3.03001 0.00038 0.00000 0.00266 0.00233 -3.02768 D89 -0.09478 0.00004 0.00000 0.00106 0.00128 -0.09349 D90 3.04989 -0.00064 0.00000 -0.00768 -0.00724 3.04266 Item Value Threshold Converged? Maximum Force 0.010574 0.000450 NO RMS Force 0.002846 0.000300 NO Maximum Displacement 0.181880 0.001800 NO RMS Displacement 0.037133 0.001200 NO Predicted change in Energy=-1.119870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001001 -0.458517 0.180446 2 6 0 -0.151986 0.279195 1.506110 3 6 0 2.463078 0.190712 0.606797 4 6 0 1.472326 -0.497377 -0.330421 5 1 0 -0.436264 -1.445570 0.231300 6 1 0 -0.583210 0.108858 -0.536999 7 1 0 1.795264 -1.501820 -0.566119 8 1 0 1.510277 0.071605 -1.253786 9 6 0 0.899752 -1.324688 2.719513 10 6 0 2.201424 -1.339790 2.328963 11 1 0 3.496754 0.067742 0.342699 12 1 0 -1.129086 0.227694 1.948392 13 6 0 2.042393 1.261853 1.325975 14 1 0 2.702679 2.086850 1.514765 15 6 0 0.710834 1.308390 1.796443 16 1 0 0.380524 2.168518 2.346429 17 6 0 2.605572 -2.753097 2.091273 18 6 0 0.406054 -2.730527 2.761545 19 8 0 1.502455 -3.540609 2.445141 20 8 0 3.614273 -3.224821 1.674595 21 8 0 -0.670224 -3.178014 2.996010 22 1 0 0.523857 -0.673666 3.464531 23 1 0 2.924976 -0.673084 2.716310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524798 0.000000 3 C 2.581684 2.766795 0.000000 4 C 1.557977 2.571829 1.527557 0.000000 5 H 1.080768 2.163508 3.350313 2.203932 0.000000 6 H 1.085331 2.095056 3.254971 2.153004 1.740149 7 H 2.205725 3.355284 2.164803 1.081087 2.370393 8 H 2.148480 3.228505 2.093749 1.085258 2.880334 9 C 2.829287 2.269569 3.033809 3.211601 2.826792 10 C 3.199161 2.972665 2.318783 2.883325 3.371762 11 H 3.538865 3.835563 1.073944 2.206980 4.215585 12 H 2.207626 1.073774 3.834695 3.533562 2.495640 13 C 2.905029 2.411093 1.357033 2.482643 3.830430 14 H 3.944410 3.378877 2.115929 3.405395 4.896758 15 C 2.497452 1.374043 2.394748 2.892095 3.368946 16 H 3.425906 2.135239 3.357836 3.932500 4.266444 17 C 3.962341 4.140210 3.299998 3.498159 3.797617 18 C 3.462394 3.308467 4.172280 3.960321 2.960195 19 O 4.108832 4.267301 4.269082 4.118970 3.612328 20 O 4.789640 5.146963 3.759164 4.005868 4.653567 21 O 3.971600 3.800087 5.184036 4.779276 3.271043 22 H 3.332398 2.280377 3.560108 3.915652 3.459978 23 H 3.876373 3.440801 2.325842 3.379886 4.250875 6 7 8 9 10 6 H 0.000000 7 H 2.872676 0.000000 8 H 2.213111 1.740623 0.000000 9 C 3.854750 3.410088 4.255524 0.000000 10 C 4.250471 2.927921 3.912264 1.359084 0.000000 11 H 4.173927 2.486875 2.548504 3.785833 2.757584 12 H 2.547404 4.226797 4.152656 2.668465 3.700559 13 C 3.419629 3.358420 2.890503 3.152424 2.792816 14 H 4.349627 4.246415 3.626005 4.042346 3.557532 15 C 2.925470 3.828181 3.387129 2.796578 3.085173 16 H 3.672212 4.894467 4.316820 3.551236 3.952746 17 C 5.026622 3.046969 4.513095 2.311896 1.489050 18 C 4.463310 3.809589 5.019376 1.490600 2.311846 19 O 5.153810 3.648299 5.170127 2.312756 2.312069 20 O 5.798571 3.361298 4.885554 3.474332 2.444930 21 O 4.826308 4.645107 5.777142 2.444604 3.474246 22 H 4.224947 4.306792 4.877599 1.058385 2.132479 23 H 4.847970 3.568948 4.279906 2.127471 1.057384 11 12 13 14 15 11 H 0.000000 12 H 4.899208 0.000000 13 C 2.123182 3.393401 0.000000 14 H 2.465987 4.280996 1.073424 0.000000 15 C 3.378451 2.139228 1.412995 2.157033 0.000000 16 H 4.259000 2.490814 2.150622 2.467942 1.073037 17 C 3.436401 4.780502 4.125855 4.875129 4.491396 18 C 4.820120 3.430590 4.547260 5.480518 4.163792 19 O 4.627925 4.622973 4.960616 5.828760 4.955832 20 O 3.553693 5.873183 4.766822 5.391698 5.384683 21 O 5.910897 3.592618 5.464406 6.425680 4.845008 22 H 4.374202 2.417302 3.259695 4.021108 2.597311 23 H 2.551428 4.223330 2.540859 3.018337 3.110437 16 17 18 19 20 16 H 0.000000 17 C 5.407239 0.000000 18 C 4.916667 2.299489 0.000000 19 O 5.819159 1.400809 1.399442 0.000000 20 O 6.324286 1.188958 3.423222 2.270074 0.000000 21 O 5.487388 3.424900 1.188946 2.270565 4.483887 22 H 3.057565 3.247062 2.176866 3.196275 4.388956 23 H 3.832198 2.195256 3.252704 3.212445 2.841068 21 22 23 21 O 0.000000 22 H 2.813734 0.000000 23 H 4.390714 2.514996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.380370 -0.844008 1.377166 2 6 0 1.573358 -1.395279 -0.031331 3 6 0 1.614950 1.369379 0.069119 4 6 0 1.415689 0.712540 1.433777 5 1 0 0.486844 -1.245705 1.833578 6 1 0 2.222660 -1.214961 1.952391 7 1 0 0.551416 1.121493 1.938296 8 1 0 2.285743 0.996305 2.017102 9 6 0 -0.450758 -0.686394 -0.773879 10 6 0 -0.424897 0.672396 -0.785276 11 1 0 1.515749 2.438710 0.062250 12 1 0 1.439728 -2.456140 -0.129857 13 6 0 2.366422 0.725671 -0.859572 14 1 0 3.001629 1.277088 -1.526425 15 6 0 2.341877 -0.685716 -0.922337 16 1 0 2.955070 -1.187519 -1.645936 17 6 0 -1.672270 1.172699 -0.144160 18 6 0 -1.722586 -1.126212 -0.132864 19 8 0 -2.441038 0.040121 0.153377 20 8 0 -2.033539 2.273133 0.124445 21 8 0 -2.134882 -2.209602 0.131468 22 1 0 -0.100258 -1.281259 -1.576040 23 1 0 -0.015835 1.232309 -1.583542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404126 0.7337496 0.5738454 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.6360846818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.567470111 A.U. after 15 cycles Convg = 0.4041D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125451 -0.002241513 0.001628144 2 6 0.005787431 0.003160724 -0.008408335 3 6 -0.005703591 -0.008620822 -0.013293929 4 6 0.001502419 -0.003092938 0.001834901 5 1 0.000873464 -0.000385971 0.000452337 6 1 -0.001165965 -0.001184413 0.000000647 7 1 -0.001020623 -0.000653658 0.001282555 8 1 0.001741869 -0.001420343 -0.000834825 9 6 0.002707604 0.005338753 0.025125085 10 6 0.011695700 0.004644281 0.019819057 11 1 0.000672341 0.001644005 0.001632116 12 1 0.000285296 0.003182405 0.000870849 13 6 -0.012000921 0.011932506 -0.009064413 14 1 0.003561263 -0.005696076 0.012221237 15 6 -0.006365868 0.003089485 -0.019091660 16 1 0.002332900 -0.006224519 0.011146910 17 6 -0.009220750 -0.000183654 -0.012420062 18 6 0.001093585 -0.000518026 -0.016825841 19 8 -0.002230763 0.001245921 -0.007147334 20 8 0.002318273 -0.000159793 0.003885274 21 8 0.000193343 -0.000162249 0.004006367 22 1 -0.002496857 -0.001253444 0.003130878 23 1 0.005314399 -0.002440661 0.000050041 ------------------------------------------------------------------- Cartesian Forces: Max 0.025125085 RMS 0.007106240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009625361 RMS 0.002665430 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 19 20 21 Eigenvalues --- -0.09575 -0.01343 -0.00763 -0.00043 0.00161 Eigenvalues --- 0.00356 0.00883 0.01101 0.01209 0.01387 Eigenvalues --- 0.01548 0.01818 0.02110 0.02267 0.02546 Eigenvalues --- 0.02861 0.03055 0.03215 0.03538 0.03973 Eigenvalues --- 0.04168 0.04188 0.04379 0.04729 0.04944 Eigenvalues --- 0.05381 0.05930 0.07193 0.07272 0.07913 Eigenvalues --- 0.07992 0.08522 0.08957 0.11533 0.11712 Eigenvalues --- 0.14879 0.15137 0.16825 0.17876 0.18555 Eigenvalues --- 0.20747 0.22827 0.24990 0.25883 0.27051 Eigenvalues --- 0.27987 0.28918 0.31500 0.31926 0.34289 Eigenvalues --- 0.35257 0.35690 0.36582 0.36991 0.37765 Eigenvalues --- 0.37848 0.37907 0.38086 0.38285 0.38366 Eigenvalues --- 0.63525 1.03189 1.042601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00641 0.00137 0.00194 -0.00333 0.47243 R6 R7 R8 R9 R10 1 0.00030 -0.10254 0.07128 0.00147 0.53405 R11 R12 R13 R14 R15 1 0.00421 -0.11126 0.05114 0.00095 -0.00287 R16 R17 R18 R19 R20 1 -0.09968 0.00439 -0.03509 0.01592 -0.05211 R21 R22 R23 R24 R25 1 0.00093 0.20267 0.00065 -0.00805 -0.00254 R26 R27 A1 A2 A3 1 -0.00044 -0.00215 0.01355 0.01226 -0.03019 A4 A5 A6 A7 A8 1 0.01223 -0.01310 0.00072 -0.03244 -0.00294 A9 A10 A11 A12 A13 1 0.04149 -0.07048 -0.05349 0.00906 -0.00626 A14 A15 A16 A17 A18 1 -0.02517 0.01224 -0.04634 -0.00449 0.04337 A19 A20 A21 A22 A23 1 -0.08934 0.01417 -0.00708 -0.02075 0.02775 A24 A25 A26 A27 A28 1 0.01248 -0.00172 0.01031 -0.01523 0.01554 A29 A30 A31 A32 A33 1 -0.01019 -0.00154 -0.04091 0.07596 0.01529 A34 A35 A36 A37 A38 1 0.03643 0.04614 -0.00143 0.05688 0.00191 A39 A40 A41 A42 A43 1 0.06560 0.03905 0.04930 -0.00698 -0.04147 A44 A45 A46 A47 A48 1 -0.02021 0.03851 -0.01862 0.00542 -0.01294 A49 A50 A51 A52 A53 1 0.00747 0.00094 -0.00591 0.00488 -0.02662 D1 D2 D3 D4 D5 1 -0.06230 0.01445 -0.06294 -0.06013 -0.02477 D6 D7 D8 D9 D10 1 0.05198 -0.02541 -0.02260 -0.03480 0.04194 D11 D12 D13 D14 D15 1 -0.03545 -0.03263 0.00468 0.03337 0.02786 D16 D17 D18 D19 D20 1 -0.03322 -0.00453 -0.01004 -0.03293 -0.00424 D21 D22 D23 D24 D25 1 -0.00975 0.01088 -0.03372 -0.00866 -0.05327 D26 D27 D28 D29 D30 1 -0.02677 -0.07138 0.08082 0.07092 0.05732 D31 D32 D33 D34 D35 1 0.04742 -0.00326 -0.01316 0.01787 0.00796 D36 D37 D38 D39 D40 1 0.02151 -0.00426 -0.00432 0.01285 -0.01292 D41 D42 D43 D44 D45 1 -0.01298 0.04849 0.02273 0.02267 0.03730 D46 D47 D48 D49 D50 1 0.01154 0.01148 -0.01755 0.02734 -0.00232 D51 D52 D53 D54 D55 1 0.04257 0.01825 0.06314 -0.08228 -0.05308 D56 D57 D58 D59 D60 1 -0.03245 -0.00325 -0.03868 -0.00948 0.00571 D61 D62 D63 D64 D65 1 0.03491 0.00420 -0.06840 -0.23974 0.08273 D66 D67 D68 D69 D70 1 0.01014 -0.16121 0.23628 0.16368 -0.00766 D71 D72 D73 D74 D75 1 0.02839 0.04689 0.00834 0.02684 -0.12976 D76 D77 D78 D79 D80 1 -0.11126 -0.06871 -0.07156 -0.02536 -0.02821 D81 D82 D83 D84 D85 1 0.14847 0.14562 -0.01355 -0.00514 0.01710 D86 D87 D88 D89 D90 1 0.02552 0.02903 0.03181 -0.02301 -0.03951 RFO step: Lambda0=8.041631470D-05 Lambda=-3.67094619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03916733 RMS(Int)= 0.00096270 Iteration 2 RMS(Cart)= 0.00123923 RMS(Int)= 0.00049344 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00049344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88145 0.00061 0.00000 0.00092 0.00105 2.88250 R2 2.94415 -0.00006 0.00000 -0.00056 -0.00040 2.94375 R3 2.04236 0.00002 0.00000 0.00016 0.00016 2.04251 R4 2.05098 0.00001 0.00000 -0.00005 -0.00005 2.05093 R5 4.28886 -0.00075 0.00000 0.00083 0.00047 4.28933 R6 2.02914 -0.00005 0.00000 0.00047 0.00047 2.02961 R7 2.59656 -0.00684 0.00000 -0.03505 -0.03544 2.56113 R8 4.30929 0.00554 0.00000 0.04910 0.04972 4.35901 R9 2.88667 -0.00113 0.00000 -0.00377 -0.00378 2.88289 R10 4.38186 -0.00264 0.00000 0.00099 0.00077 4.38263 R11 2.02946 0.00006 0.00000 -0.00017 -0.00017 2.02929 R12 2.56442 0.00847 0.00000 0.02361 0.02324 2.58766 R13 4.39520 0.00584 0.00000 0.05880 0.05914 4.45435 R14 2.04296 0.00002 0.00000 0.00059 0.00059 2.04354 R15 2.05084 0.00003 0.00000 0.00009 0.00009 2.05093 R16 2.56830 -0.00191 0.00000 -0.00167 0.00015 2.56845 R17 2.81682 -0.00043 0.00000 -0.00309 -0.00272 2.81411 R18 2.00006 0.00051 0.00000 0.00105 0.00093 2.00098 R19 2.81390 -0.00080 0.00000 -0.00178 -0.00140 2.81250 R20 1.99817 -0.00061 0.00000 -0.00001 0.00005 1.99822 R21 2.02848 -0.00004 0.00000 -0.00062 -0.00062 2.02786 R22 2.67017 -0.00104 0.00000 0.01035 0.00957 2.67974 R23 2.02775 0.00001 0.00000 0.00019 0.00019 2.02793 R24 2.64714 -0.00016 0.00000 -0.00265 -0.00364 2.64350 R25 2.24680 0.00067 0.00000 0.00034 0.00034 2.24714 R26 2.64456 0.00003 0.00000 -0.00059 -0.00158 2.64298 R27 2.24678 0.00068 0.00000 0.00048 0.00048 2.24726 A1 1.97349 0.00049 0.00000 0.00033 0.00020 1.97370 A2 1.93945 -0.00001 0.00000 -0.00069 -0.00070 1.93874 A3 1.84189 -0.00018 0.00000 -0.00067 -0.00059 1.84130 A4 1.95491 -0.00040 0.00000 0.00186 0.00207 1.95697 A5 1.88034 0.00018 0.00000 0.00033 0.00019 1.88053 A6 1.86582 -0.00009 0.00000 -0.00141 -0.00143 1.86439 A7 1.64729 -0.00170 0.00000 -0.00975 -0.00964 1.63765 A8 2.01108 -0.00003 0.00000 -0.00581 -0.00570 2.00538 A9 2.07497 0.00223 0.00000 0.01640 0.01648 2.09145 A10 2.11152 -0.00200 0.00000 -0.01337 -0.01347 2.09805 A11 1.73917 0.00028 0.00000 -0.00303 -0.00325 1.73592 A12 1.69649 0.00007 0.00000 -0.00215 -0.00186 1.69464 A13 2.11800 -0.00160 0.00000 -0.00420 -0.00458 2.11342 A14 1.46652 -0.00023 0.00000 -0.00325 -0.00344 1.46308 A15 1.51618 0.00012 0.00000 -0.00114 -0.00086 1.51533 A16 1.65607 -0.00018 0.00000 -0.00334 -0.00327 1.65281 A17 2.00624 0.00013 0.00000 0.00401 0.00420 2.01044 A18 2.07104 -0.00014 0.00000 0.00041 0.00052 2.07156 A19 2.11529 -0.00054 0.00000 -0.00695 -0.00729 2.10800 A20 1.78818 -0.00071 0.00000 -0.00336 -0.00360 1.78458 A21 1.66333 -0.00119 0.00000 -0.00663 -0.00641 1.65692 A22 2.11658 0.00093 0.00000 0.00153 0.00112 2.11770 A23 1.56016 -0.00159 0.00000 -0.01440 -0.01442 1.54574 A24 1.44450 0.00036 0.00000 0.00819 0.00842 1.45292 A25 1.98242 -0.00078 0.00000 -0.00081 -0.00108 1.98134 A26 1.95710 0.00045 0.00000 -0.00074 -0.00058 1.95651 A27 1.87437 0.00017 0.00000 0.00193 0.00192 1.87630 A28 1.93750 -0.00003 0.00000 -0.00133 -0.00120 1.93630 A29 1.83710 0.00052 0.00000 0.00328 0.00331 1.84041 A30 1.86625 -0.00030 0.00000 -0.00201 -0.00205 1.86419 A31 1.87345 0.00084 0.00000 0.00607 0.00570 1.87914 A32 2.12715 -0.00746 0.00000 -0.06909 -0.07036 2.05680 A33 1.89108 -0.00014 0.00000 -0.00132 -0.00208 1.88900 A34 2.15229 0.00095 0.00000 0.00717 0.00657 2.15886 A35 2.02935 0.00190 0.00000 0.02325 0.02375 2.05311 A36 1.89037 -0.00038 0.00000 -0.00640 -0.00662 1.88375 A37 2.06836 -0.00762 0.00000 -0.06168 -0.06325 2.00511 A38 1.89269 0.00101 0.00000 0.00067 -0.00013 1.89257 A39 2.14493 0.00116 0.00000 0.01793 0.01760 2.16253 A40 2.06145 0.00033 0.00000 0.00941 0.00953 2.07098 A41 2.10501 0.00159 0.00000 0.01591 0.01568 2.12069 A42 2.08816 -0.00111 0.00000 -0.00140 -0.00138 2.08678 A43 2.08955 -0.00036 0.00000 -0.01361 -0.01383 2.07572 A44 2.09062 0.00079 0.00000 -0.00182 -0.00180 2.08882 A45 2.11228 -0.00141 0.00000 -0.00541 -0.00561 2.10668 A46 2.07961 0.00078 0.00000 0.00823 0.00803 2.08765 A47 1.85410 -0.00069 0.00000 0.00069 0.00164 1.85574 A48 2.29532 -0.00008 0.00000 -0.00210 -0.00259 2.29273 A49 2.13362 0.00075 0.00000 0.00126 0.00078 2.13440 A50 1.85468 -0.00023 0.00000 0.00182 0.00276 1.85744 A51 2.29208 -0.00025 0.00000 -0.00104 -0.00152 2.29056 A52 2.13641 0.00048 0.00000 -0.00081 -0.00128 2.13512 A53 1.92693 0.00008 0.00000 -0.00154 -0.00184 1.92509 D1 -1.22618 0.00003 0.00000 -0.00488 -0.00521 -1.23140 D2 -3.02074 0.00057 0.00000 0.00448 0.00421 -3.01653 D3 0.53159 -0.00046 0.00000 -0.00999 -0.01008 0.52151 D4 -1.30073 -0.00088 0.00000 -0.01125 -0.01150 -1.31222 D5 0.98963 -0.00013 0.00000 -0.00266 -0.00283 0.98680 D6 -0.80493 0.00041 0.00000 0.00669 0.00659 -0.79833 D7 2.74740 -0.00062 0.00000 -0.00778 -0.00770 2.73970 D8 0.91508 -0.00104 0.00000 -0.00904 -0.00911 0.90597 D9 3.00590 -0.00034 0.00000 -0.00504 -0.00519 3.00071 D10 1.21134 0.00020 0.00000 0.00432 0.00423 1.21558 D11 -1.51951 -0.00083 0.00000 -0.01015 -0.01006 -1.52957 D12 2.93135 -0.00125 0.00000 -0.01141 -0.01147 2.91988 D13 0.01494 0.00047 0.00000 0.00643 0.00636 0.02130 D14 2.22912 0.00017 0.00000 0.00330 0.00332 2.23243 D15 -2.00886 0.00016 0.00000 0.00163 0.00168 -2.00718 D16 -2.19268 0.00042 0.00000 0.00555 0.00543 -2.18725 D17 0.02150 0.00012 0.00000 0.00242 0.00239 0.02388 D18 2.06670 0.00011 0.00000 0.00075 0.00075 2.06745 D19 2.04337 0.00065 0.00000 0.00600 0.00588 2.04925 D20 -2.02564 0.00035 0.00000 0.00288 0.00283 -2.02280 D21 0.01957 0.00034 0.00000 0.00120 0.00120 0.02076 D22 1.16686 0.00030 0.00000 0.00137 0.00151 1.16837 D23 -1.02585 0.00588 0.00000 0.05462 0.05346 -0.97239 D24 -3.08256 -0.00007 0.00000 -0.00735 -0.00702 -3.08958 D25 1.00792 0.00550 0.00000 0.04590 0.04492 1.05284 D26 -0.92528 -0.00166 0.00000 -0.01318 -0.01320 -0.93847 D27 -3.11798 0.00391 0.00000 0.04007 0.03875 -3.07923 D28 -0.56963 0.00113 0.00000 0.01156 0.01147 -0.55817 D29 2.53236 0.00572 0.00000 0.04147 0.04127 2.57363 D30 1.15952 -0.00033 0.00000 0.00252 0.00265 1.16216 D31 -2.02168 0.00427 0.00000 0.03243 0.03245 -1.98922 D32 3.00867 -0.00043 0.00000 -0.00387 -0.00389 3.00478 D33 -0.17252 0.00417 0.00000 0.02604 0.02591 -0.14661 D34 1.59389 -0.00048 0.00000 0.00004 -0.00001 1.59388 D35 -1.58730 0.00412 0.00000 0.02995 0.02980 -1.55750 D36 1.15634 0.00050 0.00000 0.00216 0.00246 1.15880 D37 -1.06806 0.00054 0.00000 0.00494 0.00515 -1.06291 D38 -3.08122 0.00063 0.00000 0.00614 0.00631 -3.07491 D39 3.00938 -0.00036 0.00000 -0.00243 -0.00233 3.00705 D40 0.78498 -0.00032 0.00000 0.00036 0.00036 0.78534 D41 -1.22818 -0.00023 0.00000 0.00155 0.00152 -1.22666 D42 -0.56747 0.00200 0.00000 0.01162 0.01161 -0.55586 D43 -2.79187 0.00204 0.00000 0.01441 0.01429 -2.77758 D44 1.47816 0.00212 0.00000 0.01560 0.01546 1.49361 D45 1.16725 0.00203 0.00000 0.01833 0.01846 1.18571 D46 -1.05715 0.00207 0.00000 0.02112 0.02114 -1.03600 D47 -3.07030 0.00215 0.00000 0.02231 0.02231 -3.04800 D48 -1.05490 -0.00064 0.00000 -0.00464 -0.00495 -1.05985 D49 1.10902 -0.00542 0.00000 -0.05654 -0.05531 1.05371 D50 -3.09519 -0.00058 0.00000 -0.00716 -0.00765 -3.10284 D51 -0.93127 -0.00536 0.00000 -0.05907 -0.05801 -0.98928 D52 1.02958 -0.00099 0.00000 -0.00574 -0.00585 1.02373 D53 -3.08968 -0.00577 0.00000 -0.05764 -0.05621 3.13729 D54 -2.50850 -0.00587 0.00000 -0.04453 -0.04469 -2.55319 D55 0.60026 -0.00158 0.00000 -0.01294 -0.01291 0.58735 D56 2.05513 -0.00496 0.00000 -0.03699 -0.03739 2.01774 D57 -1.11930 -0.00067 0.00000 -0.00541 -0.00561 -1.12491 D58 0.16937 -0.00359 0.00000 -0.02895 -0.02910 0.14028 D59 -3.00505 0.00070 0.00000 0.00263 0.00268 -3.00237 D60 1.65040 -0.00542 0.00000 -0.04119 -0.04114 1.60926 D61 -1.52403 -0.00113 0.00000 -0.00961 -0.00936 -1.53339 D62 -0.05454 -0.00053 0.00000 0.00091 0.00094 -0.05360 D63 -2.32026 0.00871 0.00000 0.08333 0.08440 -2.23587 D64 1.45262 0.00484 0.00000 0.03864 0.03918 1.49179 D65 2.27286 -0.00963 0.00000 -0.08458 -0.08560 2.18726 D66 0.00714 -0.00039 0.00000 -0.00215 -0.00214 0.00500 D67 -2.50317 -0.00426 0.00000 -0.04684 -0.04736 -2.55053 D68 -1.55103 -0.00516 0.00000 -0.03523 -0.03579 -1.58681 D69 2.46644 0.00408 0.00000 0.04720 0.04767 2.51411 D70 -0.04387 0.00021 0.00000 0.00251 0.00245 -0.04142 D71 2.23630 -0.00503 0.00000 -0.05071 -0.04901 2.18729 D72 -0.89917 -0.00455 0.00000 -0.04440 -0.04289 -0.94207 D73 0.05158 0.00020 0.00000 0.00014 -0.00004 0.05154 D74 -3.08389 0.00068 0.00000 0.00644 0.00607 -3.07782 D75 -2.46187 -0.00356 0.00000 -0.03906 -0.03961 -2.50148 D76 0.68585 -0.00309 0.00000 -0.03276 -0.03350 0.65235 D77 -2.22605 0.00593 0.00000 0.05888 0.05757 -2.16848 D78 0.89719 0.00497 0.00000 0.04961 0.04848 0.94567 D79 -0.06327 0.00045 0.00000 0.00337 0.00353 -0.05974 D80 3.05997 -0.00051 0.00000 -0.00590 -0.00556 3.05441 D81 2.48171 0.00443 0.00000 0.04934 0.04961 2.53132 D82 -0.67823 0.00348 0.00000 0.04007 0.04052 -0.63771 D83 -0.01633 0.00018 0.00000 0.00017 0.00025 -0.01608 D84 -3.11907 -0.00428 0.00000 -0.02887 -0.02892 3.13520 D85 3.09272 0.00447 0.00000 0.03203 0.03176 3.12448 D86 -0.01001 0.00001 0.00000 0.00299 0.00259 -0.00742 D87 0.09766 -0.00035 0.00000 -0.00346 -0.00373 0.09393 D88 -3.02768 0.00051 0.00000 0.00479 0.00438 -3.02330 D89 -0.09349 0.00008 0.00000 0.00212 0.00240 -0.09109 D90 3.04266 -0.00034 0.00000 -0.00349 -0.00304 3.03962 Item Value Threshold Converged? Maximum Force 0.009625 0.000450 NO RMS Force 0.002665 0.000300 NO Maximum Displacement 0.190420 0.001800 NO RMS Displacement 0.039947 0.001200 NO Predicted change in Energy=-1.027193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011739 -0.493764 0.207914 2 6 0 -0.143772 0.282705 1.511607 3 6 0 2.468113 0.180841 0.610417 4 6 0 1.481533 -0.535610 -0.306471 5 1 0 -0.419132 -1.481617 0.289987 6 1 0 -0.579628 0.047007 -0.524026 7 1 0 1.810779 -1.544184 -0.515740 8 1 0 1.514089 0.006525 -1.246108 9 6 0 0.918240 -1.292434 2.753837 10 6 0 2.219993 -1.316798 2.363743 11 1 0 3.503285 0.059459 0.351869 12 1 0 -1.120078 0.229333 1.956026 13 6 0 2.034464 1.267686 1.321598 14 1 0 2.684774 2.094251 1.534733 15 6 0 0.696363 1.309315 1.789192 16 1 0 0.357358 2.158019 2.351687 17 6 0 2.589169 -2.722598 2.043578 18 6 0 0.392253 -2.684884 2.708865 19 8 0 1.467187 -3.502051 2.344374 20 8 0 3.586289 -3.190658 1.595563 21 8 0 -0.696773 -3.118374 2.909621 22 1 0 0.542573 -0.649601 3.506736 23 1 0 2.963904 -0.672734 2.750910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525354 0.000000 3 C 2.578929 2.764863 0.000000 4 C 1.557766 2.572288 1.525558 0.000000 5 H 1.080851 2.163564 3.347033 2.205271 0.000000 6 H 1.085304 2.095072 3.254781 2.152941 1.739272 7 H 2.205357 3.356774 2.162413 1.081396 2.371838 8 H 2.149773 3.229516 2.094572 1.085306 2.882967 9 C 2.818039 2.269817 3.027688 3.202431 2.809788 10 C 3.193958 2.978579 2.319188 2.878475 3.360448 11 H 3.538032 3.833518 1.073854 2.207940 4.214748 12 H 2.204490 1.074024 3.832509 3.531629 2.488846 13 C 2.904207 2.398125 1.369329 2.491630 3.826620 14 H 3.950112 3.359004 2.135987 3.428409 4.895963 15 C 2.494043 1.355289 2.408747 2.900353 3.358757 16 H 3.427415 2.115105 3.375876 3.947811 4.254467 17 C 3.870467 4.096805 3.240149 3.395954 3.696620 18 C 3.346722 3.244585 4.114007 3.859813 2.820845 19 O 3.966432 4.196793 4.191915 3.978310 3.443960 20 O 4.687879 5.097515 3.686168 3.885486 4.546290 21 O 3.832726 3.718547 5.117388 4.664647 3.101377 22 H 3.344891 2.306686 3.575752 3.928764 3.458988 23 H 3.900531 3.479423 2.357140 3.400559 4.260912 6 7 8 9 10 6 H 0.000000 7 H 2.871585 0.000000 8 H 2.215105 1.739586 0.000000 9 C 3.844749 3.398550 4.247575 0.000000 10 C 4.247005 2.917290 3.909028 1.359165 0.000000 11 H 4.175826 2.487769 2.552104 3.778826 2.754733 12 H 2.544796 4.224324 4.152365 2.665899 3.703084 13 C 3.424889 3.366373 2.907651 3.138707 2.792856 14 H 4.368754 4.266910 3.669084 4.009551 3.540979 15 C 2.927893 3.833679 3.402791 2.783679 3.089988 16 H 3.688365 4.903150 4.348687 3.518798 3.942577 17 C 4.929968 2.923126 4.407487 2.311243 1.488311 18 C 4.342737 3.702903 4.913655 1.489161 2.308983 19 O 5.001298 3.483038 5.020345 2.313311 2.311368 20 O 5.685947 3.212618 4.753007 3.473232 2.442993 21 O 4.671541 4.527581 5.650043 2.442661 3.471482 22 H 4.241655 4.311489 4.895290 1.058875 2.136662 23 H 4.878509 3.572132 4.305753 2.137470 1.057412 11 12 13 14 15 11 H 0.000000 12 H 4.896699 0.000000 13 C 2.134859 3.381096 0.000000 14 H 2.491888 4.258204 1.073098 0.000000 15 C 3.392175 2.119824 1.418059 2.152824 0.000000 16 H 4.277860 2.461543 2.160199 2.467457 1.073137 17 C 3.381912 4.741316 4.092839 4.844595 4.461363 18 C 4.771306 3.368467 4.499353 5.429030 4.109976 19 O 4.560715 4.557189 4.911035 5.784171 4.904247 20 O 3.480937 5.828907 4.728641 5.361594 5.351535 21 O 5.855016 3.506519 5.405460 6.363697 4.775000 22 H 4.384264 2.437547 3.267500 4.000818 2.609781 23 H 2.565626 4.257285 2.583026 3.035326 3.161513 16 17 18 19 20 16 H 0.000000 17 C 5.375532 0.000000 18 C 4.856182 2.295750 0.000000 19 O 5.767856 1.398881 1.398606 0.000000 20 O 6.293335 1.189136 3.420104 2.268982 0.000000 21 O 5.409511 3.421124 1.189199 2.269236 4.480691 22 H 3.041574 3.259863 2.191249 3.215971 4.401563 23 H 3.868672 2.200611 3.265564 3.226526 2.839389 21 22 23 21 O 0.000000 22 H 2.826193 0.000000 23 H 4.405327 2.536662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.288931 -0.829196 1.383760 2 6 0 1.561400 -1.381595 -0.011705 3 6 0 1.576529 1.381458 0.087159 4 6 0 1.314435 0.727338 1.440215 5 1 0 0.374463 -1.236422 1.791380 6 1 0 2.100170 -1.196066 2.004389 7 1 0 0.423010 1.132467 1.899183 8 1 0 2.150528 1.017541 2.068402 9 6 0 -0.432302 -0.684124 -0.842820 10 6 0 -0.421152 0.674936 -0.855565 11 1 0 1.472044 2.450048 0.068198 12 1 0 1.432367 -2.443212 -0.110949 13 6 0 2.370934 0.727487 -0.816337 14 1 0 3.012659 1.262803 -1.489512 15 6 0 2.351254 -0.689480 -0.868394 16 1 0 2.969087 -1.202603 -1.580159 17 6 0 -1.646326 1.162171 -0.165188 18 6 0 -1.670779 -1.133389 -0.148603 19 8 0 -2.388806 0.024348 0.167907 20 8 0 -2.003296 2.259842 0.120707 21 8 0 -2.058177 -2.220478 0.138373 22 1 0 -0.070890 -1.282009 -1.638516 23 1 0 -0.018749 1.254112 -1.643440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364751 0.7575341 0.5895428 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.6704951508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.576458978 A.U. after 15 cycles Convg = 0.3804D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232543 -0.000933787 0.001610874 2 6 -0.006563060 -0.009337926 -0.011027346 3 6 -0.010029393 0.004376470 -0.003794481 4 6 0.001388465 -0.003022741 0.001489341 5 1 0.000859544 -0.000225693 0.000466711 6 1 -0.001148530 -0.001196216 0.000019423 7 1 -0.000860614 -0.000514985 0.001170934 8 1 0.001643673 -0.001300829 -0.000655198 9 6 0.005541012 0.002962777 0.023076268 10 6 0.008806812 0.002627220 0.017268740 11 1 0.000646238 0.001855520 0.001842000 12 1 -0.000010275 0.002515577 0.000653725 13 6 -0.009469447 0.002312208 -0.012921568 14 1 0.004742393 -0.006255472 0.009595492 15 6 0.006273902 0.011789990 -0.016500398 16 1 0.003686194 -0.005060768 0.009746106 17 6 -0.007974093 0.001327800 -0.011700296 18 6 0.000473311 0.000521634 -0.013473302 19 8 -0.002345924 0.001638570 -0.006863750 20 8 0.002461968 -0.000612050 0.003719352 21 8 -0.000055482 -0.000270483 0.003465409 22 1 -0.002983725 -0.001638001 0.002578842 23 1 0.004684487 -0.001558816 0.000233121 ------------------------------------------------------------------- Cartesian Forces: Max 0.023076268 RMS 0.006480221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008968115 RMS 0.002447652 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 20 21 22 Eigenvalues --- -0.09491 -0.01274 -0.00417 -0.00024 0.00157 Eigenvalues --- 0.00340 0.00879 0.01103 0.01196 0.01346 Eigenvalues --- 0.01539 0.01807 0.02099 0.02274 0.02531 Eigenvalues --- 0.02844 0.02960 0.03212 0.03537 0.03968 Eigenvalues --- 0.04175 0.04187 0.04473 0.04711 0.04931 Eigenvalues --- 0.05360 0.05890 0.07184 0.07263 0.07870 Eigenvalues --- 0.07979 0.08483 0.08903 0.11481 0.11702 Eigenvalues --- 0.14710 0.15290 0.16750 0.17843 0.18681 Eigenvalues --- 0.20696 0.22848 0.25006 0.26126 0.27050 Eigenvalues --- 0.27946 0.29867 0.31357 0.32052 0.34163 Eigenvalues --- 0.35225 0.35656 0.36582 0.36991 0.37774 Eigenvalues --- 0.37848 0.37907 0.38086 0.38293 0.38366 Eigenvalues --- 0.63491 1.03189 1.042561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00608 0.00128 0.00196 -0.00332 0.47190 R6 R7 R8 R9 R10 1 0.00026 -0.09849 0.07065 0.00177 0.53420 R11 R12 R13 R14 R15 1 0.00422 -0.11292 0.04982 0.00093 -0.00287 R16 R17 R18 R19 R20 1 -0.10012 0.00453 -0.03627 0.01566 -0.05357 R21 R22 R23 R24 R25 1 0.00100 0.20184 0.00063 -0.00747 -0.00255 R26 R27 A1 A2 A3 1 -0.00009 -0.00218 0.01311 0.01210 -0.02972 A4 A5 A6 A7 A8 1 0.01222 -0.01290 0.00065 -0.03288 -0.00378 A9 A10 A11 A12 A13 1 0.04035 -0.06794 -0.05400 0.01056 -0.00593 A14 A15 A16 A17 A18 1 -0.02442 0.01018 -0.04803 -0.00557 0.04344 A19 A20 A21 A22 A23 1 -0.08801 0.01413 -0.00474 -0.02063 0.02931 A24 A25 A26 A27 A28 1 0.01005 -0.00179 0.00994 -0.01472 0.01597 A29 A30 A31 A32 A33 1 -0.01057 -0.00154 -0.04147 0.08196 0.01534 A34 A35 A36 A37 A38 1 0.03523 0.03964 -0.00095 0.06417 0.00247 A39 A40 A41 A42 A43 1 0.06361 0.03098 0.04791 -0.00763 -0.04026 A44 A45 A46 A47 A48 1 -0.02055 0.03952 -0.01905 0.00496 -0.01251 A49 A50 A51 A52 A53 1 0.00748 0.00055 -0.00574 0.00499 -0.02643 D1 D2 D3 D4 D5 1 -0.06277 0.01421 -0.06303 -0.05663 -0.02568 D6 D7 D8 D9 D10 1 0.05130 -0.02594 -0.01954 -0.03558 0.04140 D11 D12 D13 D14 D15 1 -0.03584 -0.02944 0.00386 0.03267 0.02730 D16 D17 D18 D19 D20 1 -0.03357 -0.00477 -0.01014 -0.03329 -0.00449 D21 D22 D23 D24 D25 1 -0.00986 0.01074 -0.03407 -0.00873 -0.05354 D26 D27 D28 D29 D30 1 -0.02591 -0.07072 0.07990 0.06895 0.05625 D31 D32 D33 D34 D35 1 0.04530 -0.00361 -0.01456 0.01793 0.00698 D36 D37 D38 D39 D40 1 0.02206 -0.00339 -0.00349 0.01215 -0.01331 D41 D42 D43 D44 D45 1 -0.01341 0.04760 0.02214 0.02204 0.03348 D46 D47 D48 D49 D50 1 0.00802 0.00793 -0.01826 0.02641 -0.00159 D51 D52 D53 D54 D55 1 0.04308 0.01813 0.06280 -0.08061 -0.05266 D56 D57 D58 D59 D60 1 -0.02978 -0.00183 -0.03780 -0.00985 0.00694 D61 D62 D63 D64 D65 1 0.03488 0.00463 -0.07508 -0.24447 0.08914 D66 D67 D68 D69 D70 1 0.00943 -0.15995 0.24020 0.16049 -0.00890 D71 D72 D73 D74 D75 1 0.02644 0.04554 0.00993 0.02904 -0.12946 D76 D77 D78 D79 D80 1 -0.11036 -0.06904 -0.07202 -0.02577 -0.02876 D81 D82 D83 D84 D85 1 0.14670 0.14371 -0.01318 -0.00268 0.01410 D86 D87 D88 D89 D90 1 0.02460 0.03052 0.03356 -0.02491 -0.04200 RFO step: Lambda0=9.433809026D-05 Lambda=-3.23756952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03697200 RMS(Int)= 0.00088729 Iteration 2 RMS(Cart)= 0.00115778 RMS(Int)= 0.00042128 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00042128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88250 -0.00101 0.00000 -0.00612 -0.00608 2.87642 R2 2.94375 -0.00003 0.00000 0.00327 0.00342 2.94717 R3 2.04251 -0.00010 0.00000 0.00039 0.00039 2.04290 R4 2.05093 0.00002 0.00000 0.00008 0.00008 2.05100 R5 4.28933 -0.00072 0.00000 0.01603 0.01606 4.30539 R6 2.02961 0.00015 0.00000 -0.00019 -0.00019 2.02942 R7 2.56113 0.00786 0.00000 0.03611 0.03586 2.59699 R8 4.35901 0.00608 0.00000 0.06406 0.06443 4.42344 R9 2.88289 0.00006 0.00000 -0.00226 -0.00218 2.88071 R10 4.38263 -0.00151 0.00000 0.01188 0.01147 4.39410 R11 2.02929 -0.00003 0.00000 0.00015 0.00015 2.02944 R12 2.58766 -0.00522 0.00000 -0.01488 -0.01530 2.57236 R13 4.45435 0.00502 0.00000 0.05010 0.05041 4.50475 R14 2.04354 -0.00001 0.00000 0.00018 0.00018 2.04372 R15 2.05093 -0.00003 0.00000 0.00013 0.00013 2.05106 R16 2.56845 -0.00239 0.00000 -0.00236 -0.00081 2.56764 R17 2.81411 -0.00069 0.00000 -0.00220 -0.00179 2.81231 R18 2.00098 -0.00042 0.00000 0.00011 0.00007 2.00105 R19 2.81250 -0.00065 0.00000 -0.00441 -0.00418 2.80832 R20 1.99822 0.00022 0.00000 0.00137 0.00141 1.99963 R21 2.02786 -0.00004 0.00000 0.00043 0.00043 2.02829 R22 2.67974 -0.00396 0.00000 -0.02253 -0.02320 2.65655 R23 2.02793 -0.00006 0.00000 -0.00034 -0.00034 2.02759 R24 2.64350 0.00034 0.00000 0.00055 -0.00036 2.64315 R25 2.24714 0.00090 0.00000 0.00079 0.00079 2.24794 R26 2.64298 -0.00013 0.00000 -0.00229 -0.00307 2.63991 R27 2.24726 0.00073 0.00000 0.00071 0.00071 2.24797 A1 1.97370 -0.00077 0.00000 -0.00049 -0.00068 1.97302 A2 1.93874 -0.00011 0.00000 -0.00128 -0.00123 1.93752 A3 1.84130 0.00067 0.00000 0.00432 0.00437 1.84567 A4 1.95697 0.00047 0.00000 -0.00030 -0.00014 1.95683 A5 1.88053 0.00010 0.00000 0.00067 0.00062 1.88115 A6 1.86439 -0.00032 0.00000 -0.00270 -0.00272 1.86166 A7 1.63765 -0.00028 0.00000 -0.00241 -0.00240 1.63524 A8 2.00538 0.00035 0.00000 0.01072 0.01093 2.01632 A9 2.09145 -0.00052 0.00000 -0.00678 -0.00669 2.08476 A10 2.09805 -0.00092 0.00000 -0.00863 -0.00882 2.08924 A11 1.73592 0.00032 0.00000 0.00334 0.00310 1.73901 A12 1.69464 -0.00142 0.00000 -0.00943 -0.00921 1.68543 A13 2.11342 0.00073 0.00000 -0.00040 -0.00077 2.11266 A14 1.46308 -0.00045 0.00000 -0.00519 -0.00520 1.45788 A15 1.51533 0.00022 0.00000 0.00490 0.00504 1.52037 A16 1.65281 -0.00096 0.00000 -0.00852 -0.00851 1.64429 A17 2.01044 -0.00004 0.00000 -0.00029 -0.00026 2.01018 A18 2.07156 0.00187 0.00000 0.01007 0.01017 2.08173 A19 2.10800 -0.00121 0.00000 -0.01247 -0.01267 2.09533 A20 1.78458 -0.00081 0.00000 -0.00811 -0.00825 1.77633 A21 1.65692 0.00035 0.00000 0.00036 0.00058 1.65751 A22 2.11770 -0.00118 0.00000 -0.00261 -0.00293 2.11476 A23 1.54574 -0.00139 0.00000 -0.01407 -0.01410 1.53164 A24 1.45292 0.00066 0.00000 0.00873 0.00884 1.46176 A25 1.98134 0.00022 0.00000 0.00177 0.00163 1.98297 A26 1.95651 -0.00023 0.00000 0.00009 0.00022 1.95674 A27 1.87630 0.00030 0.00000 -0.00004 -0.00010 1.87620 A28 1.93630 0.00008 0.00000 -0.00019 -0.00015 1.93615 A29 1.84041 -0.00028 0.00000 -0.00039 -0.00035 1.84006 A30 1.86419 -0.00012 0.00000 -0.00149 -0.00151 1.86269 A31 1.87914 0.00031 0.00000 0.00115 0.00070 1.87984 A32 2.05680 -0.00797 0.00000 -0.07247 -0.07352 1.98328 A33 1.88900 0.00087 0.00000 -0.00047 -0.00144 1.88756 A34 2.15886 0.00132 0.00000 0.01860 0.01816 2.17702 A35 2.05311 0.00046 0.00000 0.01330 0.01335 2.06645 A36 1.88375 0.00003 0.00000 -0.00142 -0.00151 1.88224 A37 2.00511 -0.00682 0.00000 -0.05997 -0.06115 1.94396 A38 1.89257 0.00030 0.00000 0.00083 0.00046 1.89303 A39 2.16253 0.00071 0.00000 0.01072 0.01027 2.17280 A40 2.07098 0.00109 0.00000 0.01377 0.01365 2.08463 A41 2.12069 -0.00225 0.00000 -0.02276 -0.02291 2.09778 A42 2.08678 0.00102 0.00000 0.00178 0.00174 2.08852 A43 2.07572 0.00124 0.00000 0.02100 0.02082 2.09654 A44 2.08882 -0.00064 0.00000 0.00518 0.00523 2.09405 A45 2.10668 0.00088 0.00000 -0.00146 -0.00182 2.10486 A46 2.08765 -0.00020 0.00000 -0.00339 -0.00373 2.08392 A47 1.85574 -0.00050 0.00000 0.00069 0.00135 1.85708 A48 2.29273 -0.00007 0.00000 -0.00029 -0.00064 2.29208 A49 2.13440 0.00056 0.00000 -0.00059 -0.00093 2.13347 A50 1.85744 -0.00071 0.00000 0.00103 0.00196 1.85939 A51 2.29056 -0.00012 0.00000 -0.00234 -0.00283 2.28773 A52 2.13512 0.00082 0.00000 0.00121 0.00073 2.13586 A53 1.92509 0.00009 0.00000 -0.00139 -0.00166 1.92343 D1 -1.23140 0.00031 0.00000 0.00237 0.00205 -1.22935 D2 -3.01653 0.00003 0.00000 -0.00199 -0.00209 -3.01862 D3 0.52151 -0.00161 0.00000 -0.01124 -0.01119 0.51031 D4 -1.31222 -0.00082 0.00000 -0.00638 -0.00656 -1.31879 D5 0.98680 0.00022 0.00000 0.00052 0.00030 0.98710 D6 -0.79833 -0.00005 0.00000 -0.00384 -0.00384 -0.80217 D7 2.73970 -0.00169 0.00000 -0.01309 -0.01294 2.72676 D8 0.90597 -0.00091 0.00000 -0.00823 -0.00831 0.89766 D9 3.00071 0.00017 0.00000 -0.00087 -0.00108 2.99964 D10 1.21558 -0.00011 0.00000 -0.00524 -0.00521 1.21036 D11 -1.52957 -0.00174 0.00000 -0.01449 -0.01432 -1.54389 D12 2.91988 -0.00096 0.00000 -0.00963 -0.00969 2.91020 D13 0.02130 -0.00040 0.00000 -0.00474 -0.00475 0.01655 D14 2.23243 -0.00030 0.00000 -0.00346 -0.00341 2.22903 D15 -2.00718 -0.00039 0.00000 -0.00525 -0.00518 -2.01236 D16 -2.18725 -0.00001 0.00000 -0.00235 -0.00241 -2.18966 D17 0.02388 0.00009 0.00000 -0.00107 -0.00106 0.02282 D18 2.06745 0.00001 0.00000 -0.00285 -0.00283 2.06462 D19 2.04925 0.00005 0.00000 0.00069 0.00061 2.04986 D20 -2.02280 0.00015 0.00000 0.00198 0.00196 -2.02085 D21 0.02076 0.00007 0.00000 0.00019 0.00019 0.02095 D22 1.16837 0.00016 0.00000 -0.00668 -0.00645 1.16192 D23 -0.97239 0.00446 0.00000 0.04493 0.04380 -0.92859 D24 -3.08958 0.00051 0.00000 0.00431 0.00472 -3.08486 D25 1.05284 0.00481 0.00000 0.05593 0.05497 1.10781 D26 -0.93847 0.00096 0.00000 0.00211 0.00213 -0.93634 D27 -3.07923 0.00526 0.00000 0.05372 0.05238 -3.02685 D28 -0.55817 0.00078 0.00000 0.00611 0.00609 -0.55208 D29 2.57363 0.00512 0.00000 0.04481 0.04483 2.61846 D30 1.16216 -0.00051 0.00000 -0.00380 -0.00354 1.15862 D31 -1.98922 0.00382 0.00000 0.03489 0.03521 -1.95402 D32 3.00478 -0.00084 0.00000 -0.00613 -0.00610 2.99868 D33 -0.14661 0.00349 0.00000 0.03257 0.03265 -0.11396 D34 1.59388 -0.00033 0.00000 -0.00311 -0.00322 1.59066 D35 -1.55750 0.00400 0.00000 0.03558 0.03553 -1.52197 D36 1.15880 0.00073 0.00000 0.00850 0.00879 1.16759 D37 -1.06291 0.00079 0.00000 0.00711 0.00728 -1.05563 D38 -3.07491 0.00104 0.00000 0.00916 0.00932 -3.06559 D39 3.00705 -0.00068 0.00000 -0.00507 -0.00489 3.00217 D40 0.78534 -0.00062 0.00000 -0.00646 -0.00640 0.77894 D41 -1.22666 -0.00037 0.00000 -0.00441 -0.00436 -1.23101 D42 -0.55586 0.00056 0.00000 0.01126 0.01136 -0.54450 D43 -2.77758 0.00063 0.00000 0.00987 0.00985 -2.76773 D44 1.49361 0.00088 0.00000 0.01192 0.01189 1.50550 D45 1.18571 0.00196 0.00000 0.02177 0.02180 1.20752 D46 -1.03600 0.00203 0.00000 0.02037 0.02029 -1.01571 D47 -3.04800 0.00228 0.00000 0.02243 0.02233 -3.02566 D48 -1.05985 -0.00088 0.00000 -0.01010 -0.01028 -1.07013 D49 1.05371 -0.00496 0.00000 -0.04952 -0.04861 1.00510 D50 -3.10284 -0.00040 0.00000 -0.00571 -0.00603 -3.10887 D51 -0.98928 -0.00448 0.00000 -0.04514 -0.04436 -1.03364 D52 1.02373 0.00093 0.00000 -0.00108 -0.00111 1.02262 D53 3.13729 -0.00315 0.00000 -0.04050 -0.03945 3.09785 D54 -2.55319 -0.00503 0.00000 -0.04560 -0.04536 -2.59855 D55 0.58735 -0.00127 0.00000 -0.01606 -0.01605 0.57130 D56 2.01774 -0.00443 0.00000 -0.03766 -0.03753 1.98021 D57 -1.12491 -0.00067 0.00000 -0.00811 -0.00822 -1.13312 D58 0.14028 -0.00335 0.00000 -0.02739 -0.02718 0.11310 D59 -3.00237 0.00040 0.00000 0.00216 0.00214 -3.00023 D60 1.60926 -0.00437 0.00000 -0.03813 -0.03783 1.57143 D61 -1.53339 -0.00062 0.00000 -0.00859 -0.00852 -1.54190 D62 -0.05360 0.00080 0.00000 0.00990 0.00989 -0.04371 D63 -2.23587 0.00897 0.00000 0.08388 0.08472 -2.15115 D64 1.49179 0.00511 0.00000 0.03742 0.03788 1.52967 D65 2.18726 -0.00835 0.00000 -0.07997 -0.08079 2.10647 D66 0.00500 -0.00019 0.00000 -0.00599 -0.00596 -0.00096 D67 -2.55053 -0.00405 0.00000 -0.05245 -0.05280 -2.60333 D68 -1.58681 -0.00417 0.00000 -0.02820 -0.02859 -1.61541 D69 2.51411 0.00399 0.00000 0.04579 0.04623 2.56034 D70 -0.04142 0.00013 0.00000 -0.00067 -0.00061 -0.04203 D71 2.18729 -0.00471 0.00000 -0.05006 -0.04850 2.13879 D72 -0.94207 -0.00374 0.00000 -0.04034 -0.03904 -0.98110 D73 0.05154 -0.00007 0.00000 0.00131 0.00113 0.05267 D74 -3.07782 0.00091 0.00000 0.01103 0.01059 -3.06722 D75 -2.50148 -0.00430 0.00000 -0.04948 -0.04969 -2.55117 D76 0.65235 -0.00333 0.00000 -0.03975 -0.04023 0.61212 D77 -2.16848 0.00467 0.00000 0.04971 0.04872 -2.11976 D78 0.94567 0.00416 0.00000 0.04117 0.04024 0.98590 D79 -0.05974 0.00039 0.00000 0.00862 0.00876 -0.05099 D80 3.05441 -0.00012 0.00000 0.00008 0.00027 3.05468 D81 2.53132 0.00388 0.00000 0.05139 0.05182 2.58315 D82 -0.63771 0.00338 0.00000 0.04285 0.04334 -0.59437 D83 -0.01608 0.00057 0.00000 0.00819 0.00813 -0.00795 D84 3.13520 -0.00372 0.00000 -0.03009 -0.03016 3.10504 D85 3.12448 0.00422 0.00000 0.03695 0.03740 -3.12130 D86 -0.00742 -0.00007 0.00000 -0.00133 -0.00089 -0.00832 D87 0.09393 -0.00044 0.00000 -0.00794 -0.00818 0.08574 D88 -3.02330 0.00002 0.00000 -0.00036 -0.00065 -3.02395 D89 -0.09109 0.00034 0.00000 0.00444 0.00468 -0.08641 D90 3.03962 -0.00053 0.00000 -0.00425 -0.00380 3.03582 Item Value Threshold Converged? Maximum Force 0.008968 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.189266 0.001800 NO RMS Displacement 0.037655 0.001200 NO Predicted change in Energy=-9.319857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013945 -0.529675 0.232076 2 6 0 -0.152308 0.271667 1.515477 3 6 0 2.463680 0.183554 0.620621 4 6 0 1.487385 -0.567277 -0.277661 5 1 0 -0.406045 -1.520328 0.336499 6 1 0 -0.582333 -0.015996 -0.515290 7 1 0 1.829122 -1.576856 -0.460940 8 1 0 1.516088 -0.049853 -1.231332 9 6 0 0.931215 -1.271979 2.793701 10 6 0 2.231288 -1.295802 2.399477 11 1 0 3.500833 0.063037 0.369385 12 1 0 -1.126027 0.226806 1.966220 13 6 0 2.028570 1.271080 1.314107 14 1 0 2.702313 2.077927 1.531107 15 6 0 0.701120 1.317213 1.774517 16 1 0 0.372149 2.161116 2.349702 17 6 0 2.575910 -2.684475 1.997832 18 6 0 0.381251 -2.648459 2.660968 19 8 0 1.438720 -3.460641 2.244219 20 8 0 3.565106 -3.141672 1.520856 21 8 0 -0.718420 -3.070287 2.827934 22 1 0 0.542648 -0.645524 3.553875 23 1 0 2.986513 -0.663741 2.786562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522138 0.000000 3 C 2.580865 2.766210 0.000000 4 C 1.559574 2.570556 1.524405 0.000000 5 H 1.081058 2.160004 3.349516 2.206937 0.000000 6 H 1.085343 2.095634 3.257040 2.155020 1.737710 7 H 2.207199 3.354001 2.161361 1.081492 2.373832 8 H 2.151332 3.229842 2.093355 1.085376 2.883571 9 C 2.820340 2.278315 3.031385 3.199873 2.808520 10 C 3.193929 2.986627 2.325259 2.872491 3.355863 11 H 3.539570 3.834382 1.073932 2.206794 4.215664 12 H 2.208858 1.073923 3.833862 3.534896 2.495364 13 C 2.910709 2.407406 1.361234 2.491217 3.830799 14 H 3.964139 3.378118 2.115321 3.427069 4.902695 15 C 2.502464 1.374266 2.392337 2.894987 3.368285 16 H 3.442820 2.130964 3.357823 3.948533 4.267506 17 C 3.784801 4.051495 3.183535 3.293217 3.606566 18 C 3.244021 3.181819 4.064458 3.767013 2.701050 19 O 3.830047 4.122203 4.119074 3.838463 3.287457 20 O 4.592845 5.046789 3.616723 3.765513 4.449887 21 O 3.705340 3.634788 5.058207 4.557998 2.950797 22 H 3.365604 2.340784 3.603014 3.947064 3.466527 23 H 3.921675 3.513238 2.383813 3.412646 4.271534 6 7 8 9 10 6 H 0.000000 7 H 2.873040 0.000000 8 H 2.217484 1.738744 0.000000 9 C 3.849382 3.389966 4.246946 0.000000 10 C 4.248557 2.902191 3.904699 1.358738 0.000000 11 H 4.178653 2.484614 2.552303 3.776573 2.753082 12 H 2.551949 4.228145 4.157120 2.676439 3.711820 13 C 3.438033 3.361742 2.913204 3.140148 2.794281 14 H 4.400131 4.253017 3.683157 3.994096 3.515392 15 C 2.944132 3.826917 3.401201 2.792058 3.091898 16 H 3.722772 4.898461 4.361282 3.506541 3.925450 17 C 4.838498 2.798226 4.300227 2.309453 1.486101 18 C 4.236387 3.604299 4.815663 1.488213 2.306663 19 O 4.854393 3.319480 4.870207 2.312949 2.310584 20 O 5.578261 3.064278 4.618696 3.471782 2.440959 21 O 4.530382 4.420067 5.531156 2.440569 3.468882 22 H 4.268488 4.317538 4.919411 1.058912 2.146392 23 H 4.904943 3.566455 4.322323 2.143421 1.058159 11 12 13 14 15 11 H 0.000000 12 H 4.897401 0.000000 13 C 2.125894 3.386332 0.000000 14 H 2.459067 4.274595 1.073323 0.000000 15 C 3.374277 2.136400 1.405784 2.154695 0.000000 16 H 4.255849 2.476519 2.146707 2.471170 1.072955 17 C 3.325078 4.709659 4.051355 4.786887 4.424727 18 C 4.726030 3.319896 4.459875 5.385410 4.076109 19 O 4.492619 4.500275 4.858211 5.725464 4.857217 20 O 3.405903 5.792385 4.677186 5.290438 5.305507 21 O 5.802092 3.432130 5.355846 6.315638 4.730215 22 H 4.403849 2.462942 3.301196 4.021558 2.653971 23 H 2.575942 4.287076 2.613296 3.028809 3.189269 16 17 18 19 20 16 H 0.000000 17 C 5.334803 0.000000 18 C 4.819646 2.292940 0.000000 19 O 5.723011 1.398693 1.396983 0.000000 20 O 6.245120 1.189556 3.417609 2.268593 0.000000 21 O 5.365224 3.419141 1.189576 2.268557 4.479078 22 H 3.058812 3.273033 2.198882 3.231567 4.415787 23 H 3.873702 2.207727 3.277540 3.242291 2.841993 21 22 23 21 O 0.000000 22 H 2.827854 0.000000 23 H 4.418110 2.561557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.196884 -0.838095 1.386101 2 6 0 1.531296 -1.390396 0.007683 3 6 0 1.555387 1.373968 0.105821 4 6 0 1.223666 0.720233 1.442384 5 1 0 0.262503 -1.242526 1.749496 6 1 0 1.974052 -1.207075 2.047791 7 1 0 0.311723 1.128387 1.856383 8 1 0 2.027367 1.008829 2.112322 9 6 0 -0.427244 -0.679806 -0.914219 10 6 0 -0.413456 0.678858 -0.917558 11 1 0 1.449832 2.442416 0.081181 12 1 0 1.409929 -2.451176 -0.107765 13 6 0 2.376306 0.726860 -0.766131 14 1 0 3.011503 1.286369 -1.426052 15 6 0 2.363293 -0.677750 -0.822090 16 1 0 2.987245 -1.182307 -1.534367 17 6 0 -1.608403 1.163450 -0.178796 18 6 0 -1.634834 -1.129320 -0.169610 19 8 0 -2.335966 0.025698 0.185227 20 8 0 -1.950898 2.260631 0.127693 21 8 0 -2.005747 -2.218107 0.133797 22 1 0 -0.065157 -1.288778 -1.701201 23 1 0 -0.005482 1.272071 -1.693030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326574 0.7807838 0.6047383 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.4868817544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.584467872 A.U. after 14 cycles Convg = 0.6725D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066313 -0.001151644 0.000746949 2 6 0.008267935 0.005476816 -0.005879785 3 6 -0.006954721 -0.003487054 -0.007401173 4 6 0.001075070 -0.002096996 0.000881484 5 1 0.000706106 -0.000042045 0.000199689 6 1 -0.000925600 -0.001069323 0.000012448 7 1 -0.000819206 -0.000291957 0.001038741 8 1 0.001398052 -0.001326411 -0.000674933 9 6 0.004444068 0.001998649 0.018449528 10 6 0.007676587 0.002371225 0.015634086 11 1 0.000541431 0.001377586 0.001591648 12 1 0.000314166 0.002391066 0.000584636 13 6 -0.001570946 0.004163655 -0.011778963 14 1 0.001734495 -0.004135015 0.009537801 15 6 -0.013344849 -0.000795783 -0.012809312 16 1 0.002106283 -0.004657228 0.008245656 17 6 -0.006450377 0.001809694 -0.010451959 18 6 -0.000108349 0.001300334 -0.011078394 19 8 -0.002037722 0.002092929 -0.006305475 20 8 0.002135406 -0.000741493 0.003559823 21 8 -0.000028801 -0.000586855 0.003197960 22 1 -0.002271894 -0.000979021 0.002529459 23 1 0.004179180 -0.001621128 0.000170086 ------------------------------------------------------------------- Cartesian Forces: Max 0.018449528 RMS 0.005441877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010440093 RMS 0.002213115 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 21 22 23 Eigenvalues --- -0.09461 -0.01342 -0.00230 -0.00035 0.00148 Eigenvalues --- 0.00334 0.00903 0.01113 0.01200 0.01351 Eigenvalues --- 0.01527 0.01796 0.02080 0.02267 0.02516 Eigenvalues --- 0.02821 0.02864 0.03206 0.03549 0.03983 Eigenvalues --- 0.04170 0.04191 0.04597 0.04739 0.04946 Eigenvalues --- 0.05320 0.05938 0.07173 0.07251 0.07778 Eigenvalues --- 0.07982 0.08438 0.08829 0.11367 0.11690 Eigenvalues --- 0.14489 0.15909 0.16689 0.17793 0.19115 Eigenvalues --- 0.20730 0.22848 0.25032 0.26373 0.27060 Eigenvalues --- 0.27910 0.30112 0.31216 0.32442 0.34025 Eigenvalues --- 0.35196 0.35623 0.36582 0.36991 0.37780 Eigenvalues --- 0.37847 0.37907 0.38086 0.38301 0.38365 Eigenvalues --- 0.63494 1.03189 1.042521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00621 0.00089 0.00195 -0.00335 0.47050 R6 R7 R8 R9 R10 1 0.00029 -0.10391 0.08496 0.00161 0.53146 R11 R12 R13 R14 R15 1 0.00420 -0.11348 0.06115 0.00095 -0.00289 R16 R17 R18 R19 R20 1 -0.09989 0.00450 -0.03717 0.01494 -0.05446 R21 R22 R23 R24 R25 1 0.00092 0.20511 0.00067 -0.00779 -0.00249 R26 R27 A1 A2 A3 1 -0.00049 -0.00210 0.01250 0.01226 -0.02918 A4 A5 A6 A7 A8 1 0.01202 -0.01195 0.00000 -0.03496 -0.00393 A9 A10 A11 A12 A13 1 0.04162 -0.06807 -0.05414 0.01155 -0.00709 A14 A15 A16 A17 A18 1 -0.02420 0.00822 -0.04922 -0.00650 0.04471 A19 A20 A21 A22 A23 1 -0.08780 0.01233 -0.00447 -0.02049 0.02713 A24 A25 A26 A27 A28 1 0.00922 -0.00224 0.00976 -0.01395 0.01579 A29 A30 A31 A32 A33 1 -0.01001 -0.00200 -0.04071 0.07032 0.01446 A34 A35 A36 A37 A38 1 0.03632 0.03668 -0.00193 0.05413 0.00310 A39 A40 A41 A42 A43 1 0.06412 0.02594 0.04882 -0.00884 -0.04078 A44 A45 A46 A47 A48 1 -0.02054 0.03950 -0.01883 0.00503 -0.01259 A49 A50 A51 A52 A53 1 0.00740 0.00111 -0.00618 0.00467 -0.02654 D1 D2 D3 D4 D5 1 -0.06333 0.01566 -0.06362 -0.05560 -0.02701 D6 D7 D8 D9 D10 1 0.05198 -0.02730 -0.01928 -0.03725 0.04174 D11 D12 D13 D14 D15 1 -0.03754 -0.02952 0.00409 0.03221 0.02664 D16 D17 D18 D19 D20 1 -0.03278 -0.00466 -0.01023 -0.03218 -0.00407 D21 D22 D23 D24 D25 1 -0.00963 0.01078 -0.02287 -0.00956 -0.04321 D26 D27 D28 D29 D30 1 -0.02719 -0.06084 0.08125 0.07641 0.05545 D31 D32 D33 D34 D35 1 0.05061 -0.00405 -0.00889 0.01828 0.01344 D36 D37 D38 D39 D40 1 0.02336 -0.00142 -0.00119 0.01095 -0.01382 D41 D42 D43 D44 D45 1 -0.01360 0.05002 0.02525 0.02547 0.03390 D46 D47 D48 D49 D50 1 0.00913 0.00935 -0.02032 0.01387 -0.00257 D51 D52 D53 D54 D55 1 0.03162 0.01733 0.05152 -0.08823 -0.05479 D56 D57 D58 D59 D60 1 -0.03595 -0.00251 -0.04217 -0.00873 -0.00072 D61 D62 D63 D64 D65 1 0.03272 0.00483 -0.06078 -0.23826 0.07404 D66 D67 D68 D69 D70 1 0.00843 -0.16905 0.23504 0.16943 -0.00805 D71 D72 D73 D74 D75 1 0.01346 0.03486 0.01078 0.03218 -0.13887 D76 D77 D78 D79 D80 1 -0.11747 -0.05652 -0.06136 -0.02484 -0.02968 D81 D82 D83 D84 D85 1 0.15643 0.15159 -0.01280 -0.00705 0.01914 D86 D87 D88 D89 D90 1 0.02490 0.03026 0.03506 -0.02517 -0.04443 RFO step: Lambda0=7.591493716D-06 Lambda=-3.00296139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.04248401 RMS(Int)= 0.00094854 Iteration 2 RMS(Cart)= 0.00118510 RMS(Int)= 0.00042476 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00042476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87642 0.00088 0.00000 0.00733 0.00746 2.88389 R2 2.94717 -0.00024 0.00000 -0.00276 -0.00253 2.94463 R3 2.04290 -0.00022 0.00000 -0.00033 -0.00033 2.04258 R4 2.05100 -0.00001 0.00000 -0.00019 -0.00019 2.05081 R5 4.30539 -0.00050 0.00000 0.01291 0.01254 4.31793 R6 2.02942 -0.00014 0.00000 0.00048 0.00048 2.02990 R7 2.59699 -0.01044 0.00000 -0.04956 -0.04995 2.54704 R8 4.42344 0.00504 0.00000 0.06422 0.06431 4.48775 R9 2.88071 -0.00066 0.00000 -0.00343 -0.00339 2.87732 R10 4.39410 -0.00229 0.00000 -0.04572 -0.04548 4.34862 R11 2.02944 0.00000 0.00000 0.00008 0.00008 2.02952 R12 2.57236 0.00097 0.00000 -0.01023 -0.01054 2.56182 R13 4.50475 0.00494 0.00000 0.04939 0.04963 4.55438 R14 2.04372 -0.00016 0.00000 -0.00016 -0.00016 2.04356 R15 2.05106 0.00000 0.00000 -0.00046 -0.00046 2.05060 R16 2.56764 -0.00179 0.00000 0.00008 0.00148 2.56912 R17 2.81231 -0.00035 0.00000 -0.00273 -0.00245 2.80986 R18 2.00105 0.00015 0.00000 0.00157 0.00169 2.00274 R19 2.80832 -0.00069 0.00000 -0.00023 0.00007 2.80839 R20 1.99963 -0.00051 0.00000 0.00280 0.00281 2.00244 R21 2.02829 -0.00009 0.00000 -0.00089 -0.00089 2.02739 R22 2.65655 0.00370 0.00000 0.03320 0.03250 2.68904 R23 2.02759 0.00011 0.00000 0.00011 0.00011 2.02770 R24 2.64315 0.00010 0.00000 -0.00185 -0.00259 2.64055 R25 2.24794 0.00063 0.00000 0.00022 0.00022 2.24816 R26 2.63991 0.00001 0.00000 -0.00158 -0.00236 2.63756 R27 2.24797 0.00068 0.00000 0.00055 0.00055 2.24852 A1 1.97302 0.00029 0.00000 0.00271 0.00259 1.97561 A2 1.93752 0.00001 0.00000 -0.00281 -0.00276 1.93476 A3 1.84567 0.00000 0.00000 0.00101 0.00100 1.84667 A4 1.95683 -0.00033 0.00000 -0.00135 -0.00124 1.95559 A5 1.88115 0.00019 0.00000 0.00229 0.00223 1.88338 A6 1.86166 -0.00016 0.00000 -0.00176 -0.00177 1.85989 A7 1.63524 -0.00084 0.00000 -0.00814 -0.00807 1.62717 A8 2.01632 -0.00007 0.00000 -0.00883 -0.00877 2.00754 A9 2.08476 0.00185 0.00000 0.01475 0.01489 2.09965 A10 2.08924 -0.00129 0.00000 -0.01554 -0.01579 2.07345 A11 1.73901 0.00008 0.00000 -0.00191 -0.00211 1.73690 A12 1.68543 0.00004 0.00000 -0.00408 -0.00384 1.68159 A13 2.11266 -0.00147 0.00000 -0.00023 -0.00057 2.11209 A14 1.45788 -0.00035 0.00000 -0.00729 -0.00735 1.45053 A15 1.52037 0.00020 0.00000 0.00676 0.00688 1.52725 A16 1.64429 0.00035 0.00000 0.00731 0.00751 1.65181 A17 2.01018 0.00014 0.00000 0.00251 0.00282 2.01300 A18 2.08173 0.00003 0.00000 0.00679 0.00677 2.08850 A19 2.09533 -0.00009 0.00000 0.00612 0.00574 2.10107 A20 1.77633 -0.00069 0.00000 -0.01192 -0.01211 1.76422 A21 1.65751 -0.00109 0.00000 -0.00886 -0.00882 1.64868 A22 2.11476 0.00043 0.00000 -0.00331 -0.00377 2.11099 A23 1.53164 -0.00139 0.00000 -0.01598 -0.01621 1.51543 A24 1.46176 0.00014 0.00000 -0.00569 -0.00515 1.45662 A25 1.98297 -0.00096 0.00000 -0.00741 -0.00761 1.97536 A26 1.95674 0.00042 0.00000 0.00323 0.00340 1.96014 A27 1.87620 0.00028 0.00000 0.00402 0.00396 1.88015 A28 1.93615 0.00012 0.00000 0.00093 0.00097 1.93712 A29 1.84006 0.00052 0.00000 0.00201 0.00210 1.84216 A30 1.86269 -0.00035 0.00000 -0.00245 -0.00249 1.86020 A31 1.87984 0.00033 0.00000 -0.00894 -0.00909 1.87075 A32 1.98328 -0.00669 0.00000 -0.05650 -0.05764 1.92564 A33 1.88756 0.00020 0.00000 0.00127 0.00070 1.88826 A34 2.17702 0.00081 0.00000 0.01369 0.01352 2.19053 A35 2.06645 0.00098 0.00000 0.00760 0.00757 2.07402 A36 1.88224 -0.00016 0.00000 0.00760 0.00717 1.88941 A37 1.94396 -0.00710 0.00000 -0.08630 -0.08733 1.85664 A38 1.89303 0.00078 0.00000 -0.00239 -0.00305 1.88998 A39 2.17280 0.00084 0.00000 0.00676 0.00623 2.17903 A40 2.08463 0.00016 0.00000 0.01237 0.01299 2.09762 A41 2.09778 0.00153 0.00000 0.02007 0.01982 2.11760 A42 2.08852 -0.00058 0.00000 0.00160 0.00167 2.09019 A43 2.09654 -0.00103 0.00000 -0.02240 -0.02259 2.07395 A44 2.09405 0.00021 0.00000 -0.00918 -0.00917 2.08488 A45 2.10486 -0.00096 0.00000 0.00630 0.00615 2.11101 A46 2.08392 0.00067 0.00000 0.00221 0.00204 2.08596 A47 1.85708 -0.00072 0.00000 0.00177 0.00250 1.85958 A48 2.29208 0.00006 0.00000 -0.00176 -0.00214 2.28995 A49 2.13347 0.00064 0.00000 0.00015 -0.00020 2.13327 A50 1.85939 -0.00050 0.00000 0.00095 0.00161 1.86100 A51 2.28773 -0.00002 0.00000 -0.00086 -0.00127 2.28647 A52 2.13586 0.00051 0.00000 -0.00042 -0.00081 2.13505 A53 1.92343 0.00028 0.00000 -0.00068 -0.00093 1.92250 D1 -1.22935 0.00012 0.00000 0.00471 0.00443 -1.22492 D2 -3.01862 0.00046 0.00000 0.01247 0.01225 -3.00637 D3 0.51031 -0.00004 0.00000 -0.00239 -0.00248 0.50784 D4 -1.31879 -0.00074 0.00000 -0.01111 -0.01105 -1.32984 D5 0.98710 -0.00010 0.00000 0.00273 0.00257 0.98967 D6 -0.80217 0.00025 0.00000 0.01050 0.01038 -0.79179 D7 2.72676 -0.00025 0.00000 -0.00436 -0.00434 2.72242 D8 0.89766 -0.00095 0.00000 -0.01308 -0.01292 0.88474 D9 2.99964 -0.00028 0.00000 -0.00017 -0.00033 2.99931 D10 1.21036 0.00007 0.00000 0.00760 0.00749 1.21785 D11 -1.54389 -0.00043 0.00000 -0.00726 -0.00723 -1.55112 D12 2.91020 -0.00113 0.00000 -0.01598 -0.01581 2.89439 D13 0.01655 0.00026 0.00000 -0.00199 -0.00193 0.01461 D14 2.22903 -0.00001 0.00000 -0.00414 -0.00406 2.22496 D15 -2.01236 -0.00003 0.00000 -0.00284 -0.00273 -2.01509 D16 -2.18966 0.00028 0.00000 0.00075 0.00072 -2.18894 D17 0.02282 0.00002 0.00000 -0.00141 -0.00141 0.02141 D18 2.06462 0.00000 0.00000 -0.00010 -0.00007 2.06454 D19 2.04986 0.00055 0.00000 0.00224 0.00221 2.05207 D20 -2.02085 0.00028 0.00000 0.00009 0.00008 -2.02077 D21 0.02095 0.00026 0.00000 0.00139 0.00141 0.02236 D22 1.16192 0.00031 0.00000 0.01270 0.01294 1.17485 D23 -0.92859 0.00396 0.00000 0.05218 0.05121 -0.87738 D24 -3.08486 0.00006 0.00000 0.00153 0.00186 -3.08301 D25 1.10781 0.00372 0.00000 0.04100 0.04013 1.14795 D26 -0.93634 -0.00144 0.00000 -0.00032 -0.00031 -0.93665 D27 -3.02685 0.00221 0.00000 0.03915 0.03797 -2.98888 D28 -0.55208 0.00058 0.00000 0.01133 0.01123 -0.54085 D29 2.61846 0.00399 0.00000 0.03826 0.03817 2.65663 D30 1.15862 -0.00002 0.00000 0.00235 0.00238 1.16100 D31 -1.95402 0.00339 0.00000 0.02928 0.02931 -1.92470 D32 2.99868 -0.00032 0.00000 -0.00270 -0.00283 2.99584 D33 -0.11396 0.00309 0.00000 0.02423 0.02410 -0.08986 D34 1.59066 -0.00026 0.00000 0.00167 0.00147 1.59214 D35 -1.52197 0.00315 0.00000 0.02860 0.02841 -1.49356 D36 1.16759 0.00032 0.00000 0.00691 0.00705 1.17463 D37 -1.05563 0.00042 0.00000 0.00777 0.00780 -1.04784 D38 -3.06559 0.00048 0.00000 0.00909 0.00909 -3.05650 D39 3.00217 -0.00025 0.00000 -0.00228 -0.00218 2.99999 D40 0.77894 -0.00016 0.00000 -0.00142 -0.00143 0.77751 D41 -1.23101 -0.00009 0.00000 -0.00010 -0.00013 -1.23114 D42 -0.54450 0.00137 0.00000 0.01190 0.01184 -0.53266 D43 -2.76773 0.00147 0.00000 0.01276 0.01259 -2.75513 D44 1.50550 0.00154 0.00000 0.01408 0.01389 1.51939 D45 1.20752 0.00152 0.00000 0.01311 0.01356 1.22107 D46 -1.01571 0.00162 0.00000 0.01397 0.01431 -1.00140 D47 -3.02566 0.00168 0.00000 0.01529 0.01560 -3.01006 D48 -1.07013 -0.00056 0.00000 0.00763 0.00770 -1.06243 D49 1.00510 -0.00385 0.00000 -0.04092 -0.03965 0.96545 D50 -3.10887 -0.00067 0.00000 0.00529 0.00507 -3.10381 D51 -1.03364 -0.00396 0.00000 -0.04327 -0.04228 -1.07592 D52 1.02262 -0.00062 0.00000 0.01435 0.01439 1.03701 D53 3.09785 -0.00391 0.00000 -0.03420 -0.03296 3.06489 D54 -2.59855 -0.00421 0.00000 -0.03547 -0.03566 -2.63421 D55 0.57130 -0.00089 0.00000 -0.00538 -0.00535 0.56595 D56 1.98021 -0.00399 0.00000 -0.03992 -0.04033 1.93988 D57 -1.13312 -0.00067 0.00000 -0.00983 -0.01002 -1.14315 D58 0.11310 -0.00256 0.00000 -0.01885 -0.01909 0.09401 D59 -3.00023 0.00076 0.00000 0.01124 0.01122 -2.98902 D60 1.57143 -0.00419 0.00000 -0.04068 -0.04075 1.53068 D61 -1.54190 -0.00087 0.00000 -0.01060 -0.01044 -1.55234 D62 -0.04371 -0.00050 0.00000 -0.01665 -0.01687 -0.06058 D63 -2.15115 0.00766 0.00000 0.08386 0.08444 -2.06671 D64 1.52967 0.00432 0.00000 0.04941 0.04982 1.57949 D65 2.10647 -0.00827 0.00000 -0.08960 -0.09054 2.01593 D66 -0.00096 -0.00010 0.00000 0.01092 0.01077 0.00980 D67 -2.60333 -0.00345 0.00000 -0.02354 -0.02386 -2.62719 D68 -1.61541 -0.00456 0.00000 -0.04907 -0.04963 -1.66503 D69 2.56034 0.00361 0.00000 0.05144 0.05168 2.61202 D70 -0.04203 0.00026 0.00000 0.01699 0.01706 -0.02497 D71 2.13879 -0.00382 0.00000 -0.06014 -0.05927 2.07952 D72 -0.98110 -0.00312 0.00000 -0.04236 -0.04158 -1.02269 D73 0.05267 -0.00021 0.00000 -0.01448 -0.01456 0.03812 D74 -3.06722 0.00049 0.00000 0.00330 0.00313 -3.06409 D75 -2.55117 -0.00360 0.00000 -0.05456 -0.05479 -2.60596 D76 0.61212 -0.00290 0.00000 -0.03677 -0.03710 0.57502 D77 -2.11976 0.00430 0.00000 0.03977 0.03802 -2.08174 D78 0.98590 0.00380 0.00000 0.04517 0.04368 1.02958 D79 -0.05099 0.00038 0.00000 -0.00356 -0.00326 -0.05424 D80 3.05468 -0.00012 0.00000 0.00184 0.00240 3.05708 D81 2.58315 0.00376 0.00000 0.02716 0.02734 2.61049 D82 -0.59437 0.00326 0.00000 0.03256 0.03300 -0.56137 D83 -0.00795 0.00011 0.00000 -0.00470 -0.00470 -0.01265 D84 3.10504 -0.00329 0.00000 -0.03124 -0.03118 3.07386 D85 -3.12130 0.00339 0.00000 0.02466 0.02416 -3.09714 D86 -0.00832 -0.00001 0.00000 -0.00187 -0.00231 -0.01063 D87 0.08574 -0.00052 0.00000 -0.00590 -0.00623 0.07952 D88 -3.02395 -0.00007 0.00000 -0.01064 -0.01120 -3.03515 D89 -0.08641 0.00045 0.00000 0.01237 0.01262 -0.07379 D90 3.03582 -0.00018 0.00000 -0.00352 -0.00319 3.03263 Item Value Threshold Converged? Maximum Force 0.010440 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.214637 0.001800 NO RMS Displacement 0.043144 0.001200 NO Predicted change in Energy=-8.323277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020387 -0.556218 0.255321 2 6 0 -0.145861 0.280158 1.520934 3 6 0 2.462679 0.156298 0.631819 4 6 0 1.492523 -0.615734 -0.251989 5 1 0 -0.403558 -1.541742 0.386946 6 1 0 -0.575156 -0.062352 -0.505719 7 1 0 1.832788 -1.630542 -0.406346 8 1 0 1.528442 -0.126474 -1.219896 9 6 0 0.941608 -1.246397 2.827853 10 6 0 2.242144 -1.260118 2.431991 11 1 0 3.502223 0.028140 0.394438 12 1 0 -1.120685 0.235984 1.969957 13 6 0 2.031087 1.250814 1.305297 14 1 0 2.697098 2.057169 1.544521 15 6 0 0.687378 1.309918 1.769870 16 1 0 0.367203 2.149582 2.356220 17 6 0 2.563868 -2.623105 1.934640 18 6 0 0.376926 -2.605162 2.613829 19 8 0 1.418351 -3.398912 2.130638 20 8 0 3.547300 -3.060550 1.427859 21 8 0 -0.728660 -3.022092 2.753930 22 1 0 0.539409 -0.641506 3.599559 23 1 0 3.005228 -0.647323 2.838241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526087 0.000000 3 C 2.571812 2.758686 0.000000 4 C 1.558233 2.574914 1.522613 0.000000 5 H 1.080885 2.161402 3.340452 2.204734 0.000000 6 H 1.085244 2.099745 3.251190 2.155436 1.736344 7 H 2.208341 3.358606 2.160404 1.081407 2.374540 8 H 2.152945 3.237404 2.093228 1.085131 2.884016 9 C 2.818318 2.284950 3.017246 3.191656 2.802629 10 C 3.188977 2.984132 2.301193 2.860229 3.355781 11 H 3.533272 3.826359 1.073977 2.207110 4.209479 12 H 2.206718 1.074176 3.825893 3.534306 2.486062 13 C 2.900125 2.393277 1.355658 2.489818 3.816967 14 H 3.956844 3.352722 2.121625 3.438439 4.889398 15 C 2.494233 1.347836 2.403683 2.905909 3.351803 16 H 3.443169 2.110849 3.367160 3.964351 4.254173 17 C 3.682585 3.992834 3.071264 3.155735 3.517147 18 C 3.144495 3.129344 3.988030 3.662689 2.588248 19 O 3.681308 4.044015 3.997074 3.664491 3.131916 20 O 4.481701 4.980807 3.486861 3.608479 4.358849 21 O 3.589520 3.572784 4.978972 4.445195 2.810648 22 H 3.385349 2.374814 3.625320 3.967810 3.467059 23 H 3.948297 3.539051 2.410076 3.440755 4.292861 6 7 8 9 10 6 H 0.000000 7 H 2.875289 0.000000 8 H 2.222449 1.736868 0.000000 9 C 3.849056 3.376657 4.240621 0.000000 10 C 4.242871 2.891530 3.889832 1.359518 0.000000 11 H 4.176540 2.485859 2.554563 3.755356 2.720115 12 H 2.552563 4.225368 4.162260 2.680763 3.709503 13 C 3.434630 3.357269 2.919961 3.121090 2.760210 14 H 4.404940 4.260532 3.711611 3.955027 3.463954 15 C 2.942009 3.833299 3.421886 2.778256 3.075839 16 H 3.737832 4.906022 4.395169 3.476356 3.891940 17 C 4.729300 2.645728 4.154079 2.307571 1.486136 18 C 4.135688 3.491544 4.708219 1.486914 2.306783 19 O 4.696496 3.120126 4.684768 2.312296 2.311686 20 O 5.451840 2.889426 4.437927 3.469981 2.439933 21 O 4.405557 4.299392 5.410212 2.438924 3.468987 22 H 4.293132 4.324153 4.946776 1.059806 2.155274 23 H 4.933903 3.587295 4.349788 2.148842 1.059648 11 12 13 14 15 11 H 0.000000 12 H 4.888428 0.000000 13 C 2.118687 3.377176 0.000000 14 H 2.467362 4.251256 1.072851 0.000000 15 C 3.384984 2.112454 1.422981 2.155955 0.000000 16 H 4.263503 2.454561 2.163501 2.468969 1.073012 17 C 3.206530 4.663858 3.960704 4.698395 4.360853 18 C 4.650533 3.275594 4.395116 5.316385 4.017025 19 O 4.370538 4.436777 4.761994 5.634497 4.778865 20 O 3.257300 5.740304 4.571847 5.189172 5.234226 21 O 5.724638 3.373922 5.288900 6.244788 4.662601 22 H 4.415823 2.486263 3.327103 4.020156 2.679125 23 H 2.583685 4.307819 2.627126 3.013791 3.216308 16 17 18 19 20 16 H 0.000000 17 C 5.270827 0.000000 18 C 4.761727 2.290052 0.000000 19 O 5.651689 1.397320 1.395736 0.000000 20 O 6.174168 1.189674 3.415432 2.267336 0.000000 21 O 5.301443 3.416309 1.189865 2.267188 4.477028 22 H 3.060346 3.285899 2.203182 3.245544 4.428936 23 H 3.874816 2.216982 3.285036 3.254247 2.847225 21 22 23 21 O 0.000000 22 H 2.826708 0.000000 23 H 4.425895 2.580678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.111838 -0.829799 1.389416 2 6 0 1.518921 -1.383341 0.026766 3 6 0 1.496255 1.373672 0.120102 4 6 0 1.110615 0.727486 1.443762 5 1 0 0.167217 -1.247633 1.707878 6 1 0 1.860075 -1.187571 2.089342 7 1 0 0.173980 1.124686 1.810349 8 1 0 1.874776 1.033985 2.150604 9 6 0 -0.413062 -0.689242 -0.976559 10 6 0 -0.393741 0.670089 -0.988218 11 1 0 1.375948 2.440016 0.076950 12 1 0 1.405130 -2.445656 -0.084554 13 6 0 2.352109 0.734248 -0.714441 14 1 0 2.993745 1.278820 -1.379838 15 6 0 2.357275 -0.687754 -0.766949 16 1 0 2.991235 -1.188381 -1.473223 17 6 0 -1.551285 1.159748 -0.195170 18 6 0 -1.592870 -1.129908 -0.186129 19 8 0 -2.266572 0.028130 0.205215 20 8 0 -1.876086 2.259963 0.120035 21 8 0 -1.953603 -2.216356 0.138344 22 1 0 -0.053738 -1.316639 -1.751445 23 1 0 0.005395 1.263293 -1.770300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2283107 0.8143465 0.6261421 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.3641753556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.590961219 A.U. after 15 cycles Convg = 0.3476D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459932 -0.000898279 0.001404362 2 6 -0.009081154 -0.011049449 -0.011206075 3 6 -0.003904455 -0.002581927 -0.007700918 4 6 0.000461644 -0.001196914 0.001179168 5 1 0.000363049 0.000371911 -0.000035311 6 1 -0.000867777 -0.000687197 0.000368799 7 1 -0.000925858 -0.000117359 0.000885071 8 1 0.001226565 -0.001141390 -0.000529851 9 6 0.007018078 -0.001879188 0.017154115 10 6 0.003300359 -0.000481346 0.015706573 11 1 0.000543448 0.001156030 0.001052332 12 1 0.000052846 0.001673794 0.000501427 13 6 -0.012855510 0.010202930 -0.004744429 14 1 0.003426629 -0.004751919 0.007485022 15 6 0.011101671 0.012732441 -0.012648853 16 1 0.002895012 -0.003905184 0.006995100 17 6 -0.003864103 0.001242443 -0.005984300 18 6 -0.000859024 0.003048278 -0.010645877 19 8 -0.001315042 0.002375873 -0.006126216 20 8 0.001838081 -0.000674749 0.002521055 21 8 0.000018198 -0.001110445 0.003707059 22 1 -0.001632376 -0.000425301 0.001537391 23 1 0.003519653 -0.001903054 -0.000875646 ------------------------------------------------------------------- Cartesian Forces: Max 0.017154115 RMS 0.005649499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011354846 RMS 0.002046174 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 22 23 24 Eigenvalues --- -0.09379 -0.01019 -0.00609 -0.00024 0.00157 Eigenvalues --- 0.00357 0.00937 0.01185 0.01205 0.01352 Eigenvalues --- 0.01590 0.01783 0.02071 0.02254 0.02519 Eigenvalues --- 0.02716 0.02874 0.03218 0.03549 0.03993 Eigenvalues --- 0.04177 0.04231 0.04594 0.04903 0.04947 Eigenvalues --- 0.05336 0.05967 0.07160 0.07265 0.07695 Eigenvalues --- 0.08002 0.08400 0.08866 0.11200 0.11683 Eigenvalues --- 0.14248 0.16389 0.16631 0.17818 0.20214 Eigenvalues --- 0.21152 0.22846 0.25063 0.26956 0.27283 Eigenvalues --- 0.27873 0.29934 0.30999 0.32640 0.33887 Eigenvalues --- 0.35164 0.35586 0.36582 0.36991 0.37781 Eigenvalues --- 0.37847 0.37906 0.38089 0.38304 0.38365 Eigenvalues --- 0.63523 1.03189 1.042481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00605 0.00073 0.00197 -0.00334 0.46698 R6 R7 R8 R9 R10 1 0.00024 -0.10025 0.08223 0.00140 0.53521 R11 R12 R13 R14 R15 1 0.00419 -0.11193 0.05872 0.00097 -0.00284 R16 R17 R18 R19 R20 1 -0.09980 0.00488 -0.03825 0.01473 -0.05710 R21 R22 R23 R24 R25 1 0.00101 0.20301 0.00067 -0.00768 -0.00250 R26 R27 A1 A2 A3 1 -0.00011 -0.00215 0.01256 0.01213 -0.02907 A4 A5 A6 A7 A8 1 0.01209 -0.01203 0.00007 -0.03556 -0.00498 A9 A10 A11 A12 A13 1 0.04088 -0.06498 -0.05431 0.01335 -0.00708 A14 A15 A16 A17 A18 1 -0.02375 0.00598 -0.05212 -0.00756 0.04425 A19 A20 A21 A22 A23 1 -0.08599 0.01301 -0.00118 -0.02016 0.02943 A24 A25 A26 A27 A28 1 0.00651 -0.00233 0.00932 -0.01363 0.01628 A29 A30 A31 A32 A33 1 -0.01027 -0.00194 -0.03917 0.07584 0.01400 A34 A35 A36 A37 A38 1 0.03375 0.03153 -0.00323 0.06449 0.00380 A39 A40 A41 A42 A43 1 0.06364 0.01871 0.04757 -0.00968 -0.03938 A44 A45 A46 A47 A48 1 -0.02070 0.03954 -0.01848 0.00456 -0.01228 A49 A50 A51 A52 A53 1 0.00755 0.00110 -0.00616 0.00438 -0.02625 D1 D2 D3 D4 D5 1 -0.06417 0.01456 -0.06372 -0.05259 -0.02787 D6 D7 D8 D9 D10 1 0.05085 -0.02742 -0.01630 -0.03793 0.04080 D11 D12 D13 D14 D15 1 -0.03748 -0.02635 0.00397 0.03213 0.02655 D16 D17 D18 D19 D20 1 -0.03280 -0.00464 -0.01022 -0.03232 -0.00416 D21 D22 D23 D24 D25 1 -0.00973 0.01033 -0.02486 -0.01024 -0.04544 D26 D27 D28 D29 D30 1 -0.02710 -0.06230 0.07997 0.07299 0.05403 D31 D32 D33 D34 D35 1 0.04706 -0.00436 -0.01133 0.01885 0.01187 D36 D37 D38 D39 D40 1 0.02389 -0.00039 -0.00035 0.01037 -0.01391 D41 D42 D43 D44 D45 1 -0.01387 0.04872 0.02444 0.02448 0.02940 D46 D47 D48 D49 D50 1 0.00512 0.00516 -0.02179 0.01407 -0.00283 D51 D52 D53 D54 D55 1 0.03303 0.01568 0.05153 -0.08581 -0.05438 D56 D57 D58 D59 D60 1 -0.03157 -0.00014 -0.04127 -0.00984 0.00153 D61 D62 D63 D64 D65 1 0.03295 0.00751 -0.06846 -0.24288 0.08315 D66 D67 D68 D69 D70 1 0.00719 -0.16723 0.24166 0.16569 -0.00873 D71 D72 D73 D74 D75 1 0.01620 0.03628 0.01292 0.03299 -0.13454 D76 D77 D78 D79 D80 1 -0.11447 -0.05625 -0.06256 -0.02509 -0.03140 D81 D82 D83 D84 D85 1 0.15534 0.14903 -0.01232 -0.00356 0.01543 D86 D87 D88 D89 D90 1 0.02419 0.03203 0.03806 -0.02787 -0.04608 RFO step: Lambda0=5.994459481D-06 Lambda=-2.78914211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.03283481 RMS(Int)= 0.00079512 Iteration 2 RMS(Cart)= 0.00099508 RMS(Int)= 0.00032518 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00032518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88389 -0.00157 0.00000 -0.01407 -0.01401 2.86988 R2 2.94463 0.00033 0.00000 0.00360 0.00372 2.94835 R3 2.04258 -0.00049 0.00000 -0.00089 -0.00089 2.04169 R4 2.05081 -0.00010 0.00000 0.00005 0.00005 2.05086 R5 4.31793 0.00158 0.00000 0.01087 0.01101 4.32894 R6 2.02990 0.00009 0.00000 -0.00036 -0.00036 2.02954 R7 2.54704 0.01135 0.00000 0.04143 0.04122 2.58826 R8 4.48775 0.00525 0.00000 0.06014 0.06045 4.54820 R9 2.87732 0.00082 0.00000 0.00158 0.00161 2.87893 R10 4.34862 0.00137 0.00000 0.02445 0.02422 4.37285 R11 2.02952 0.00016 0.00000 0.00010 0.00010 2.02963 R12 2.56182 0.00434 0.00000 0.02373 0.02342 2.58524 R13 4.55438 0.00469 0.00000 0.07274 0.07271 4.62709 R14 2.04356 -0.00031 0.00000 -0.00024 -0.00024 2.04332 R15 2.05060 0.00000 0.00000 0.00028 0.00028 2.05088 R16 2.56912 -0.00244 0.00000 0.00209 0.00321 2.57233 R17 2.80986 -0.00069 0.00000 -0.00436 -0.00412 2.80574 R18 2.00274 -0.00058 0.00000 -0.00003 -0.00013 2.00261 R19 2.80839 -0.00031 0.00000 -0.00083 -0.00063 2.80776 R20 2.00244 -0.00098 0.00000 0.00003 0.00023 2.00267 R21 2.02739 0.00022 0.00000 0.00046 0.00046 2.02785 R22 2.68904 -0.00754 0.00000 -0.03637 -0.03689 2.65215 R23 2.02770 -0.00010 0.00000 -0.00018 -0.00018 2.02752 R24 2.64055 -0.00053 0.00000 -0.00430 -0.00489 2.63566 R25 2.24816 0.00069 0.00000 0.00084 0.00084 2.24899 R26 2.63756 0.00025 0.00000 0.00006 -0.00050 2.63706 R27 2.24852 0.00081 0.00000 0.00079 0.00079 2.24931 A1 1.97561 -0.00091 0.00000 -0.00488 -0.00501 1.97060 A2 1.93476 0.00023 0.00000 0.00237 0.00238 1.93714 A3 1.84667 0.00022 0.00000 0.00172 0.00179 1.84846 A4 1.95559 0.00030 0.00000 0.00140 0.00154 1.95714 A5 1.88338 0.00056 0.00000 0.00326 0.00320 1.88658 A6 1.85989 -0.00036 0.00000 -0.00378 -0.00380 1.85609 A7 1.62717 0.00032 0.00000 0.01180 0.01182 1.63899 A8 2.00754 0.00015 0.00000 0.01061 0.01075 2.01829 A9 2.09965 0.00013 0.00000 -0.00210 -0.00195 2.09770 A10 2.07345 -0.00039 0.00000 0.00675 0.00661 2.08006 A11 1.73690 0.00009 0.00000 -0.00051 -0.00076 1.73614 A12 1.68159 -0.00116 0.00000 -0.01544 -0.01530 1.66629 A13 2.11209 0.00003 0.00000 -0.00648 -0.00681 2.10527 A14 1.45053 -0.00018 0.00000 -0.00356 -0.00370 1.44683 A15 1.52725 -0.00023 0.00000 -0.00981 -0.00967 1.51758 A16 1.65181 -0.00043 0.00000 0.00591 0.00592 1.65773 A17 2.01300 0.00034 0.00000 0.00462 0.00473 2.01773 A18 2.08850 0.00083 0.00000 -0.00256 -0.00241 2.08609 A19 2.10107 -0.00114 0.00000 -0.00166 -0.00191 2.09917 A20 1.76422 -0.00072 0.00000 -0.00702 -0.00714 1.75708 A21 1.64868 0.00041 0.00000 -0.00313 -0.00303 1.64565 A22 2.11099 -0.00087 0.00000 -0.00034 -0.00061 2.11038 A23 1.51543 -0.00116 0.00000 -0.01672 -0.01659 1.49885 A24 1.45662 0.00116 0.00000 0.01342 0.01342 1.47003 A25 1.97536 0.00069 0.00000 0.00727 0.00710 1.98246 A26 1.96014 -0.00064 0.00000 -0.00549 -0.00539 1.95474 A27 1.88015 0.00026 0.00000 0.00118 0.00114 1.88130 A28 1.93712 -0.00002 0.00000 -0.00320 -0.00311 1.93401 A29 1.84216 -0.00025 0.00000 0.00242 0.00241 1.84457 A30 1.86020 -0.00006 0.00000 -0.00205 -0.00207 1.85812 A31 1.87075 0.00069 0.00000 0.01238 0.01204 1.88280 A32 1.92564 -0.00648 0.00000 -0.08529 -0.08580 1.83983 A33 1.88826 0.00053 0.00000 -0.00119 -0.00171 1.88655 A34 2.19053 0.00071 0.00000 0.00742 0.00681 2.19735 A35 2.07402 0.00057 0.00000 0.01733 0.01738 2.09141 A36 1.88941 -0.00041 0.00000 -0.01360 -0.01370 1.87571 A37 1.85664 -0.00486 0.00000 -0.05021 -0.05120 1.80543 A38 1.88998 0.00044 0.00000 -0.00042 -0.00091 1.88907 A39 2.17903 0.00142 0.00000 0.02058 0.02061 2.19964 A40 2.09762 -0.00033 0.00000 -0.00222 -0.00245 2.09517 A41 2.11760 -0.00138 0.00000 -0.01681 -0.01698 2.10062 A42 2.09019 -0.00032 0.00000 -0.00312 -0.00315 2.08704 A43 2.07395 0.00155 0.00000 0.01833 0.01807 2.09202 A44 2.08488 -0.00002 0.00000 0.00733 0.00737 2.09225 A45 2.11101 0.00020 0.00000 -0.01063 -0.01093 2.10009 A46 2.08596 -0.00035 0.00000 0.00159 0.00129 2.08725 A47 1.85958 -0.00043 0.00000 0.00159 0.00204 1.86163 A48 2.28995 -0.00022 0.00000 -0.00296 -0.00326 2.28669 A49 2.13327 0.00062 0.00000 0.00094 0.00066 2.13393 A50 1.86100 -0.00053 0.00000 0.00203 0.00257 1.86357 A51 2.28647 0.00017 0.00000 -0.00036 -0.00064 2.28582 A52 2.13505 0.00037 0.00000 -0.00147 -0.00173 2.13332 A53 1.92250 0.00005 0.00000 -0.00038 -0.00061 1.92190 D1 -1.22492 0.00044 0.00000 0.00595 0.00575 -1.21916 D2 -3.00637 0.00016 0.00000 -0.00093 -0.00108 -3.00745 D3 0.50784 -0.00071 0.00000 -0.00532 -0.00533 0.50250 D4 -1.32984 -0.00018 0.00000 0.00454 0.00434 -1.32550 D5 0.98967 0.00031 0.00000 0.00589 0.00579 0.99546 D6 -0.79179 0.00003 0.00000 -0.00099 -0.00104 -0.79283 D7 2.72242 -0.00083 0.00000 -0.00538 -0.00529 2.71713 D8 0.88474 -0.00031 0.00000 0.00448 0.00438 0.88913 D9 2.99931 0.00012 0.00000 0.00356 0.00347 3.00278 D10 1.21785 -0.00016 0.00000 -0.00332 -0.00336 1.21450 D11 -1.55112 -0.00103 0.00000 -0.00771 -0.00761 -1.55873 D12 2.89439 -0.00050 0.00000 0.00215 0.00206 2.89645 D13 0.01461 -0.00005 0.00000 0.00320 0.00316 0.01777 D14 2.22496 -0.00004 0.00000 0.00024 0.00025 2.22521 D15 -2.01509 -0.00031 0.00000 -0.00465 -0.00462 -2.01971 D16 -2.18894 0.00012 0.00000 0.00280 0.00273 -2.18621 D17 0.02141 0.00014 0.00000 -0.00016 -0.00018 0.02124 D18 2.06454 -0.00013 0.00000 -0.00505 -0.00504 2.05950 D19 2.05207 0.00005 0.00000 0.00459 0.00451 2.05658 D20 -2.02077 0.00006 0.00000 0.00164 0.00160 -2.01917 D21 0.02236 -0.00021 0.00000 -0.00325 -0.00326 0.01910 D22 1.17485 0.00020 0.00000 -0.01138 -0.01146 1.16339 D23 -0.87738 0.00268 0.00000 0.02913 0.02837 -0.84901 D24 -3.08301 0.00043 0.00000 0.00194 0.00202 -3.08099 D25 1.14795 0.00291 0.00000 0.04245 0.04185 1.18979 D26 -0.93665 0.00017 0.00000 -0.00914 -0.00929 -0.94594 D27 -2.98888 0.00265 0.00000 0.03138 0.03054 -2.95835 D28 -0.54085 0.00003 0.00000 -0.00288 -0.00291 -0.54377 D29 2.65663 0.00341 0.00000 0.03277 0.03271 2.68934 D30 1.16100 -0.00027 0.00000 0.00124 0.00136 1.16236 D31 -1.92470 0.00311 0.00000 0.03689 0.03699 -1.88771 D32 2.99584 -0.00091 0.00000 -0.01125 -0.01120 2.98465 D33 -0.08986 0.00246 0.00000 0.02440 0.02443 -0.06543 D34 1.59214 -0.00055 0.00000 -0.00195 -0.00196 1.59018 D35 -1.49356 0.00282 0.00000 0.03370 0.03367 -1.45990 D36 1.17463 0.00027 0.00000 -0.00096 -0.00077 1.17386 D37 -1.04784 0.00058 0.00000 0.00327 0.00339 -1.04445 D38 -3.05650 0.00080 0.00000 0.00590 0.00601 -3.05049 D39 2.99999 -0.00070 0.00000 -0.00489 -0.00478 2.99521 D40 0.77751 -0.00038 0.00000 -0.00066 -0.00062 0.77689 D41 -1.23114 -0.00017 0.00000 0.00197 0.00200 -1.22914 D42 -0.53266 -0.00009 0.00000 -0.00038 -0.00032 -0.53298 D43 -2.75513 0.00022 0.00000 0.00385 0.00384 -2.75129 D44 1.51939 0.00044 0.00000 0.00648 0.00646 1.52585 D45 1.22107 0.00127 0.00000 0.01477 0.01476 1.23583 D46 -1.00140 0.00159 0.00000 0.01900 0.01892 -0.98248 D47 -3.01006 0.00180 0.00000 0.02163 0.02154 -2.98852 D48 -1.06243 -0.00008 0.00000 -0.00335 -0.00359 -1.06602 D49 0.96545 -0.00225 0.00000 -0.03622 -0.03544 0.93001 D50 -3.10381 -0.00018 0.00000 -0.00835 -0.00865 -3.11246 D51 -1.07592 -0.00236 0.00000 -0.04121 -0.04050 -1.11643 D52 1.03701 0.00076 0.00000 -0.00557 -0.00565 1.03136 D53 3.06489 -0.00141 0.00000 -0.03844 -0.03750 3.02739 D54 -2.63421 -0.00367 0.00000 -0.03921 -0.03906 -2.67327 D55 0.56595 -0.00071 0.00000 -0.00759 -0.00760 0.55835 D56 1.93988 -0.00354 0.00000 -0.04384 -0.04378 1.89610 D57 -1.14315 -0.00058 0.00000 -0.01222 -0.01232 -1.15547 D58 0.09401 -0.00273 0.00000 -0.03336 -0.03318 0.06082 D59 -2.98902 0.00023 0.00000 -0.00174 -0.00172 -2.99074 D60 1.53068 -0.00320 0.00000 -0.04474 -0.04434 1.48634 D61 -1.55234 -0.00024 0.00000 -0.01312 -0.01288 -1.56522 D62 -0.06058 0.00082 0.00000 0.01478 0.01484 -0.04574 D63 -2.06671 0.00651 0.00000 0.08096 0.08157 -1.98514 D64 1.57949 0.00360 0.00000 0.04690 0.04717 1.62666 D65 2.01593 -0.00617 0.00000 -0.07981 -0.08025 1.93568 D66 0.00980 -0.00048 0.00000 -0.01363 -0.01352 -0.00372 D67 -2.62719 -0.00339 0.00000 -0.04769 -0.04792 -2.67511 D68 -1.66503 -0.00259 0.00000 -0.03031 -0.03063 -1.69567 D69 2.61202 0.00310 0.00000 0.03587 0.03609 2.64812 D70 -0.02497 0.00019 0.00000 0.00181 0.00170 -0.02327 D71 2.07952 -0.00248 0.00000 -0.03216 -0.03066 2.04886 D72 -1.02269 -0.00250 0.00000 -0.03808 -0.03676 -1.05945 D73 0.03812 -0.00001 0.00000 0.00115 0.00092 0.03904 D74 -3.06409 -0.00003 0.00000 -0.00477 -0.00517 -3.06926 D75 -2.60596 -0.00336 0.00000 -0.04146 -0.04183 -2.64778 D76 0.57502 -0.00338 0.00000 -0.04738 -0.04793 0.52710 D77 -2.08174 0.00354 0.00000 0.06302 0.06245 -2.01929 D78 1.02958 0.00250 0.00000 0.04625 0.04578 1.07536 D79 -0.05424 0.00079 0.00000 0.02128 0.02136 -0.03289 D80 3.05708 -0.00025 0.00000 0.00451 0.00469 3.06177 D81 2.61049 0.00412 0.00000 0.06120 0.06116 2.67165 D82 -0.56137 0.00308 0.00000 0.04443 0.04449 -0.51688 D83 -0.01265 0.00030 0.00000 0.00586 0.00588 -0.00677 D84 3.07386 -0.00301 0.00000 -0.02967 -0.02988 3.04398 D85 -3.09714 0.00328 0.00000 0.03786 0.03836 -3.05878 D86 -0.01063 -0.00003 0.00000 0.00232 0.00260 -0.00803 D87 0.07952 -0.00082 0.00000 -0.02075 -0.02097 0.05855 D88 -3.03515 0.00013 0.00000 -0.00575 -0.00601 -3.04116 D89 -0.07379 0.00053 0.00000 0.01269 0.01296 -0.06083 D90 3.03263 0.00055 0.00000 0.01800 0.01843 3.05105 Item Value Threshold Converged? Maximum Force 0.011355 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.169840 0.001800 NO RMS Displacement 0.033374 0.001200 NO Predicted change in Energy=-7.499796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017519 -0.590040 0.268587 2 6 0 -0.152783 0.256441 1.517919 3 6 0 2.461778 0.149697 0.637004 4 6 0 1.493112 -0.638088 -0.235935 5 1 0 -0.396403 -1.577810 0.410976 6 1 0 -0.585403 -0.113796 -0.497889 7 1 0 1.840348 -1.652429 -0.376290 8 1 0 1.525524 -0.164122 -1.211709 9 6 0 0.961468 -1.225285 2.863500 10 6 0 2.264196 -1.249415 2.469513 11 1 0 3.502814 0.025974 0.403595 12 1 0 -1.122852 0.217271 1.977137 13 6 0 2.018258 1.257607 1.305874 14 1 0 2.699368 2.047423 1.558473 15 6 0 0.690208 1.309175 1.756779 16 1 0 0.366766 2.136454 2.358561 17 6 0 2.555918 -2.594621 1.910110 18 6 0 0.365545 -2.552527 2.567307 19 8 0 1.387001 -3.344183 2.040762 20 8 0 3.534047 -3.028597 1.389241 21 8 0 -0.750087 -2.950660 2.684050 22 1 0 0.558223 -0.627943 3.640429 23 1 0 3.048154 -0.660692 2.871916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518673 0.000000 3 C 2.580183 2.761039 0.000000 4 C 1.560200 2.566156 1.523463 0.000000 5 H 1.080414 2.156189 3.347322 2.207224 0.000000 6 H 1.085269 2.094689 3.262319 2.159567 1.733521 7 H 2.206182 3.347295 2.158842 1.081277 2.372427 8 H 2.155634 3.231789 2.095899 1.085279 2.885381 9 C 2.833400 2.290776 3.016420 3.199054 2.825414 10 C 3.213474 3.002486 2.314011 2.878844 3.379971 11 H 3.541890 3.828606 1.074032 2.211081 4.216168 12 H 2.207112 1.073987 3.827544 3.531656 2.490563 13 C 2.914227 2.400149 1.368050 2.499322 3.830276 14 H 3.976473 3.368089 2.122950 3.447742 4.903352 15 C 2.504844 1.369648 2.395150 2.899551 3.365500 16 H 3.453077 2.123925 3.361553 3.962089 4.262777 17 C 3.627177 3.952143 3.026705 3.092424 3.463742 18 C 3.042465 3.043054 3.927121 3.576961 2.486041 19 O 3.549843 3.950796 3.915723 3.538016 2.992792 20 O 4.423618 4.939711 3.437612 3.538523 4.302351 21 O 3.463554 3.464409 4.911078 4.348131 2.678931 22 H 3.415131 2.406805 3.639891 3.987520 3.498989 23 H 3.995881 3.594501 2.448550 3.475256 4.331547 6 7 8 9 10 6 H 0.000000 7 H 2.875143 0.000000 8 H 2.228920 1.735540 0.000000 9 C 3.863568 3.383950 4.248712 0.000000 10 C 4.267942 2.905282 3.908311 1.361216 0.000000 11 H 4.188763 2.487781 2.560278 3.751696 2.725584 12 H 2.554254 4.220776 4.162703 2.685330 3.723667 13 C 3.451573 3.365952 2.932972 3.115727 2.774833 14 H 4.437253 4.262644 3.734000 3.928614 3.447972 15 C 2.955597 3.826735 3.417642 2.778831 3.087363 16 H 3.758930 4.899642 4.402522 3.451076 3.882868 17 C 4.671280 2.574372 4.088373 2.307879 1.485804 18 C 4.030774 3.413207 4.618549 1.484731 2.304895 19 O 4.557470 2.984911 4.550884 2.312510 2.311136 20 O 5.387690 2.807054 4.359395 3.470380 2.438236 21 O 4.266105 4.214431 5.302842 2.436913 3.467876 22 H 4.324108 4.339060 4.969310 1.059737 2.160466 23 H 4.985722 3.604605 4.386454 2.161734 1.059770 11 12 13 14 15 11 H 0.000000 12 H 4.889726 0.000000 13 C 2.129538 3.376309 0.000000 14 H 2.462829 4.258415 1.073092 0.000000 15 C 3.374680 2.127909 1.403457 2.149665 0.000000 16 H 4.255681 2.459209 2.146614 2.467610 1.072916 17 C 3.167604 4.630829 3.936221 4.657553 4.329435 18 C 4.601388 3.199282 4.340483 5.255855 3.959179 19 O 4.302899 4.357449 4.702660 5.569948 4.713799 20 O 3.209809 5.706837 4.547099 5.146970 5.199882 21 O 5.669920 3.267180 5.222319 6.176285 4.591348 22 H 4.424400 2.511362 3.337236 4.009566 2.705177 23 H 2.602083 4.355311 2.681985 3.029962 3.268611 16 17 18 19 20 16 H 0.000000 17 C 5.232262 0.000000 18 C 4.693626 2.287229 0.000000 19 O 5.583839 1.394733 1.395471 0.000000 20 O 6.135878 1.190116 3.413779 2.265807 0.000000 21 O 5.218432 3.414003 1.190283 2.266235 4.476204 22 H 3.053151 3.294330 2.211954 3.259412 4.436949 23 H 3.908632 2.215276 3.296698 3.263643 2.835734 21 22 23 21 O 0.000000 22 H 2.832199 0.000000 23 H 4.439131 2.606039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.044274 -0.838107 1.388399 2 6 0 1.493456 -1.373311 0.040008 3 6 0 1.455473 1.385440 0.145780 4 6 0 1.036627 0.720816 1.451071 5 1 0 0.092738 -1.261749 1.675458 6 1 0 1.770018 -1.200838 2.109184 7 1 0 0.086103 1.107830 1.791488 8 1 0 1.774262 1.026753 2.186004 9 6 0 -0.399643 -0.674136 -1.043960 10 6 0 -0.404198 0.687069 -1.041042 11 1 0 1.328284 2.451164 0.105816 12 1 0 1.393363 -2.433971 -0.095749 13 6 0 2.345954 0.752481 -0.677607 14 1 0 2.971973 1.320728 -1.338457 15 6 0 2.361701 -0.649768 -0.733665 16 1 0 2.995761 -1.144516 -1.443835 17 6 0 -1.541596 1.146416 -0.202628 18 6 0 -1.530937 -1.140788 -0.203225 19 8 0 -2.205936 0.000029 0.232954 20 8 0 -1.874414 2.239148 0.131353 21 8 0 -1.860534 -2.237027 0.122965 22 1 0 -0.030354 -1.292619 -1.821229 23 1 0 -0.021747 1.313359 -1.805636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212346 0.8377514 0.6421047 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7626263756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.596466984 A.U. after 14 cycles Convg = 0.7398D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452510 -0.000062808 -0.000357706 2 6 0.005731990 0.003953840 -0.002978760 3 6 -0.008401801 0.003358901 -0.001035444 4 6 0.001304734 -0.001367648 0.000220289 5 1 0.000251836 0.000551552 -0.000396747 6 1 -0.000321670 -0.000606264 -0.000168292 7 1 -0.000723465 0.000132686 0.000342882 8 1 0.001035117 -0.000864274 -0.000287650 9 6 0.005477675 -0.000235459 0.011543894 10 6 0.002677424 -0.000923186 0.009794264 11 1 0.000157661 0.000865135 0.001126084 12 1 0.000142291 0.001443104 0.000394120 13 6 0.003028834 -0.002069484 -0.012471751 14 1 0.001342673 -0.003245472 0.006386518 15 6 -0.011296691 -0.001060863 -0.009025724 16 1 0.001888063 -0.003176657 0.005572940 17 6 -0.002482398 0.003368597 -0.006576070 18 6 -0.000748341 0.001344913 -0.004787574 19 8 -0.002053145 0.002576994 -0.005066343 20 8 0.002029705 -0.001468332 0.002919187 21 8 -0.000135701 -0.001024799 0.002680651 22 1 -0.001731285 -0.000760202 0.001934319 23 1 0.002373982 -0.000730273 0.000236912 ------------------------------------------------------------------- Cartesian Forces: Max 0.012471751 RMS 0.003911379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008269290 RMS 0.001556462 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 23 24 25 Eigenvalues --- -0.09364 -0.00844 -0.00151 0.00094 0.00248 Eigenvalues --- 0.00376 0.01042 0.01183 0.01256 0.01516 Eigenvalues --- 0.01661 0.01775 0.02072 0.02222 0.02496 Eigenvalues --- 0.02635 0.02940 0.03222 0.03550 0.04017 Eigenvalues --- 0.04201 0.04230 0.04587 0.04876 0.04981 Eigenvalues --- 0.05277 0.05926 0.07138 0.07254 0.07575 Eigenvalues --- 0.07966 0.08366 0.08773 0.11052 0.11684 Eigenvalues --- 0.14063 0.16491 0.16586 0.17792 0.20327 Eigenvalues --- 0.22356 0.22846 0.25077 0.27006 0.27841 Eigenvalues --- 0.28698 0.29709 0.30844 0.32681 0.33746 Eigenvalues --- 0.35141 0.35571 0.36582 0.36995 0.37781 Eigenvalues --- 0.37847 0.37907 0.38089 0.38304 0.38373 Eigenvalues --- 0.63572 1.03190 1.042461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00381 0.00063 0.00163 -0.00334 0.46705 R6 R7 R8 R9 R10 1 0.00024 -0.09790 0.10729 0.00153 0.53267 R11 R12 R13 R14 R15 1 0.00416 -0.11121 0.08435 0.00084 -0.00286 R16 R17 R18 R19 R20 1 -0.09770 0.00458 -0.03926 0.01423 -0.05741 R21 R22 R23 R24 R25 1 0.00101 0.19911 0.00067 -0.00915 -0.00226 R26 R27 A1 A2 A3 1 -0.00107 -0.00192 0.01079 0.01281 -0.02810 A4 A5 A6 A7 A8 1 0.01220 -0.01057 -0.00128 -0.03305 -0.00264 A9 A10 A11 A12 A13 1 0.04112 -0.06159 -0.05506 0.01049 -0.00950 A14 A15 A16 A17 A18 1 -0.02422 0.00137 -0.04971 -0.00724 0.04492 A19 A20 A21 A22 A23 1 -0.08298 0.01000 -0.00262 -0.02056 0.02364 A24 A25 A26 A27 A28 1 0.00675 -0.00150 0.00797 -0.01231 0.01583 A29 A30 A31 A32 A33 1 -0.00945 -0.00287 -0.03790 0.05033 0.01229 A34 A35 A36 A37 A38 1 0.03586 0.03081 -0.00519 0.04449 0.00419 A39 A40 A41 A42 A43 1 0.06744 0.01262 0.04469 -0.01092 -0.03692 A44 A45 A46 A47 A48 1 -0.01942 0.03734 -0.01822 0.00534 -0.01302 A49 A50 A51 A52 A53 1 0.00731 0.00264 -0.00687 0.00363 -0.02617 D1 D2 D3 D4 D5 1 -0.06266 0.01638 -0.06373 -0.04955 -0.02717 D6 D7 D8 D9 D10 1 0.05187 -0.02824 -0.01406 -0.03798 0.04106 D11 D12 D13 D14 D15 1 -0.03905 -0.02487 0.00424 0.03136 0.02479 D16 D17 D18 D19 D20 1 -0.03198 -0.00486 -0.01143 -0.03084 -0.00371 D21 D22 D23 D24 D25 1 -0.01028 0.00892 -0.01235 -0.00997 -0.03124 D26 D27 D28 D29 D30 1 -0.02917 -0.05044 0.07927 0.08398 0.05412 D31 D32 D33 D34 D35 1 0.05884 -0.00705 -0.00233 0.01900 0.02372 D36 D37 D38 D39 D40 1 0.02448 0.00166 0.00253 0.00853 -0.01429 D41 D42 D43 D44 D45 1 -0.01342 0.04910 0.02628 0.02715 0.03241 D46 D47 D48 D49 D50 1 0.00959 0.01046 -0.02338 -0.00058 -0.00506 D51 D52 D53 D54 D55 1 0.01774 0.01492 0.03772 -0.09769 -0.05550 D56 D57 D58 D59 D60 1 -0.04557 -0.00338 -0.05085 -0.00866 -0.01485 D61 D62 D63 D64 D65 1 0.02734 0.00939 -0.04130 -0.22770 0.05512 D66 D67 D68 D69 D70 1 0.00444 -0.18197 0.22896 0.17827 -0.00813 D71 D72 D73 D74 D75 1 -0.00136 0.01974 0.01182 0.03291 -0.15168 D76 D77 D78 D79 D80 1 -0.13059 -0.03580 -0.04489 -0.01924 -0.02833 D81 D82 D83 D84 D85 1 0.17162 0.16253 -0.01100 -0.01275 0.02672 D86 D87 D88 D89 D90 1 0.02497 0.02586 0.03463 -0.02315 -0.04222 RFO step: Lambda0=1.929241657D-04 Lambda=-1.66743239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.03332808 RMS(Int)= 0.00065655 Iteration 2 RMS(Cart)= 0.00075425 RMS(Int)= 0.00021929 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00021929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86988 0.00117 0.00000 0.00834 0.00831 2.87819 R2 2.94835 -0.00053 0.00000 -0.00149 -0.00139 2.94697 R3 2.04169 -0.00065 0.00000 -0.00145 -0.00145 2.04023 R4 2.05086 0.00003 0.00000 -0.00007 -0.00007 2.05079 R5 4.32894 0.00093 0.00000 0.02935 0.02927 4.35821 R6 2.02954 -0.00001 0.00000 0.00050 0.00050 2.03004 R7 2.58826 -0.00827 0.00000 -0.02311 -0.02325 2.56501 R8 4.54820 0.00427 0.00000 0.08493 0.08477 4.63297 R9 2.87893 -0.00081 0.00000 -0.00809 -0.00798 2.87095 R10 4.37285 -0.00025 0.00000 -0.05668 -0.05634 4.31650 R11 2.02963 -0.00019 0.00000 -0.00027 -0.00027 2.02936 R12 2.58524 -0.00657 0.00000 -0.01853 -0.01869 2.56655 R13 4.62709 0.00340 0.00000 0.04000 0.03989 4.66698 R14 2.04332 -0.00040 0.00000 -0.00115 -0.00115 2.04217 R15 2.05088 -0.00009 0.00000 -0.00062 -0.00062 2.05026 R16 2.57233 -0.00190 0.00000 0.00110 0.00167 2.57399 R17 2.80574 -0.00017 0.00000 0.00042 0.00059 2.80633 R18 2.00261 -0.00037 0.00000 0.00155 0.00175 2.00436 R19 2.80776 -0.00090 0.00000 -0.00396 -0.00390 2.80386 R20 2.00267 -0.00071 0.00000 0.00510 0.00522 2.00790 R21 2.02785 -0.00003 0.00000 -0.00056 -0.00056 2.02729 R22 2.65215 0.00353 0.00000 0.00969 0.00939 2.66154 R23 2.02752 0.00011 0.00000 -0.00036 -0.00036 2.02715 R24 2.63566 0.00068 0.00000 0.00160 0.00126 2.63692 R25 2.24899 0.00093 0.00000 0.00078 0.00078 2.24977 R26 2.63706 -0.00004 0.00000 -0.00127 -0.00154 2.63552 R27 2.24931 0.00073 0.00000 0.00080 0.00080 2.25010 A1 1.97060 -0.00009 0.00000 0.00346 0.00326 1.97387 A2 1.93714 0.00011 0.00000 -0.00278 -0.00264 1.93450 A3 1.84846 0.00029 0.00000 0.00453 0.00449 1.85295 A4 1.95714 -0.00014 0.00000 -0.00435 -0.00430 1.95284 A5 1.88658 0.00009 0.00000 0.00254 0.00258 1.88916 A6 1.85609 -0.00025 0.00000 -0.00308 -0.00310 1.85299 A7 1.63899 0.00057 0.00000 0.01340 0.01342 1.65242 A8 2.01829 0.00034 0.00000 0.00271 0.00278 2.02107 A9 2.09770 0.00020 0.00000 -0.00296 -0.00282 2.09488 A10 2.08006 0.00000 0.00000 0.00353 0.00337 2.08343 A11 1.73614 -0.00021 0.00000 0.00265 0.00248 1.73862 A12 1.66629 -0.00035 0.00000 -0.01524 -0.01517 1.65112 A13 2.10527 -0.00053 0.00000 0.00022 0.00001 2.10528 A14 1.44683 -0.00051 0.00000 -0.00501 -0.00487 1.44196 A15 1.51758 0.00027 0.00000 0.00166 0.00161 1.51919 A16 1.65773 0.00106 0.00000 0.02423 0.02446 1.68219 A17 2.01773 -0.00016 0.00000 0.00283 0.00313 2.02087 A18 2.08609 0.00070 0.00000 0.00909 0.00908 2.09517 A19 2.09917 0.00055 0.00000 0.02319 0.02286 2.12202 A20 1.75708 -0.00078 0.00000 -0.02282 -0.02293 1.73416 A21 1.64565 -0.00070 0.00000 -0.01338 -0.01369 1.63196 A22 2.11038 -0.00035 0.00000 -0.00664 -0.00708 2.10330 A23 1.49885 -0.00099 0.00000 -0.02449 -0.02468 1.47417 A24 1.47003 -0.00019 0.00000 -0.01405 -0.01368 1.45636 A25 1.98246 -0.00102 0.00000 -0.00895 -0.00899 1.97347 A26 1.95474 0.00018 0.00000 0.00260 0.00273 1.95747 A27 1.88130 0.00054 0.00000 0.00549 0.00538 1.88668 A28 1.93401 0.00061 0.00000 0.00567 0.00562 1.93963 A29 1.84457 0.00010 0.00000 -0.00196 -0.00186 1.84270 A30 1.85812 -0.00037 0.00000 -0.00276 -0.00278 1.85535 A31 1.88280 -0.00043 0.00000 -0.01547 -0.01573 1.86707 A32 1.83983 -0.00387 0.00000 -0.04134 -0.04187 1.79796 A33 1.88655 0.00051 0.00000 -0.00164 -0.00224 1.88431 A34 2.19735 0.00081 0.00000 0.02068 0.02095 2.21830 A35 2.09141 -0.00031 0.00000 -0.00761 -0.00760 2.08381 A36 1.87571 0.00003 0.00000 0.01289 0.01284 1.88855 A37 1.80543 -0.00449 0.00000 -0.07243 -0.07283 1.73261 A38 1.88907 0.00083 0.00000 0.00258 0.00255 1.89162 A39 2.19964 0.00009 0.00000 -0.00299 -0.00343 2.19621 A40 2.09517 -0.00001 0.00000 0.00259 0.00301 2.09818 A41 2.10062 -0.00002 0.00000 -0.00235 -0.00259 2.09803 A42 2.08704 0.00032 0.00000 0.00109 0.00116 2.08820 A43 2.09202 -0.00049 0.00000 -0.00113 -0.00138 2.09064 A44 2.09225 -0.00010 0.00000 -0.00343 -0.00348 2.08877 A45 2.10009 -0.00036 0.00000 0.00140 0.00100 2.10109 A46 2.08725 0.00027 0.00000 -0.00143 -0.00183 2.08542 A47 1.86163 -0.00094 0.00000 -0.00076 -0.00072 1.86091 A48 2.28669 0.00047 0.00000 0.00127 0.00122 2.28790 A49 2.13393 0.00047 0.00000 -0.00002 -0.00006 2.13386 A50 1.86357 -0.00088 0.00000 0.00078 0.00100 1.86457 A51 2.28582 0.00036 0.00000 -0.00162 -0.00175 2.28407 A52 2.13332 0.00051 0.00000 0.00056 0.00044 2.13376 A53 1.92190 0.00054 0.00000 0.00144 0.00110 1.92300 D1 -1.21916 0.00030 0.00000 0.02316 0.02306 -1.19611 D2 -3.00745 0.00019 0.00000 0.01293 0.01289 -2.99456 D3 0.50250 0.00027 0.00000 0.01292 0.01292 0.51542 D4 -1.32550 -0.00025 0.00000 0.01017 0.01026 -1.31524 D5 0.99546 0.00013 0.00000 0.01780 0.01771 1.01317 D6 -0.79283 0.00002 0.00000 0.00756 0.00754 -0.78528 D7 2.71713 0.00010 0.00000 0.00755 0.00757 2.72470 D8 0.88913 -0.00042 0.00000 0.00480 0.00491 0.89403 D9 3.00278 0.00006 0.00000 0.01531 0.01524 3.01802 D10 1.21450 -0.00005 0.00000 0.00507 0.00507 1.21957 D11 -1.55873 0.00002 0.00000 0.00507 0.00510 -1.55363 D12 2.89645 -0.00049 0.00000 0.00231 0.00244 2.89889 D13 0.01777 -0.00024 0.00000 -0.01346 -0.01334 0.00443 D14 2.22521 -0.00010 0.00000 -0.01089 -0.01079 2.21442 D15 -2.01971 -0.00012 0.00000 -0.00942 -0.00931 -2.02901 D16 -2.18621 -0.00021 0.00000 -0.00892 -0.00887 -2.19508 D17 0.02124 -0.00007 0.00000 -0.00636 -0.00633 0.01491 D18 2.05950 -0.00009 0.00000 -0.00488 -0.00484 2.05466 D19 2.05658 0.00012 0.00000 -0.00425 -0.00422 2.05235 D20 -2.01917 0.00026 0.00000 -0.00169 -0.00168 -2.02085 D21 0.01910 0.00024 0.00000 -0.00021 -0.00019 0.01891 D22 1.16339 -0.00009 0.00000 -0.00097 -0.00092 1.16247 D23 -0.84901 0.00140 0.00000 0.02812 0.02752 -0.82150 D24 -3.08099 0.00035 0.00000 0.00520 0.00541 -3.07558 D25 1.18979 0.00184 0.00000 0.03430 0.03384 1.22364 D26 -0.94594 -0.00033 0.00000 0.00207 0.00208 -0.94386 D27 -2.95835 0.00116 0.00000 0.03117 0.03052 -2.92783 D28 -0.54377 -0.00016 0.00000 -0.00575 -0.00577 -0.54954 D29 2.68934 0.00226 0.00000 0.03818 0.03820 2.72755 D30 1.16236 0.00033 0.00000 0.00025 0.00037 1.16273 D31 -1.88771 0.00275 0.00000 0.04418 0.04434 -1.84337 D32 2.98465 -0.00028 0.00000 -0.00624 -0.00628 2.97836 D33 -0.06543 0.00215 0.00000 0.03769 0.03769 -0.02774 D34 1.59018 0.00008 0.00000 -0.00134 -0.00155 1.58863 D35 -1.45990 0.00250 0.00000 0.04259 0.04242 -1.41747 D36 1.17386 0.00024 0.00000 0.00853 0.00849 1.18235 D37 -1.04445 0.00031 0.00000 0.00749 0.00738 -1.03707 D38 -3.05049 0.00039 0.00000 0.00905 0.00895 -3.04154 D39 2.99521 -0.00013 0.00000 -0.00410 -0.00402 2.99118 D40 0.77689 -0.00006 0.00000 -0.00514 -0.00513 0.77176 D41 -1.22914 0.00002 0.00000 -0.00358 -0.00357 -1.23271 D42 -0.53298 0.00032 0.00000 0.00842 0.00836 -0.52462 D43 -2.75129 0.00039 0.00000 0.00737 0.00726 -2.74404 D44 1.52585 0.00047 0.00000 0.00894 0.00882 1.53467 D45 1.23583 0.00094 0.00000 0.01200 0.01245 1.24828 D46 -0.98248 0.00102 0.00000 0.01095 0.01135 -0.97114 D47 -2.98852 0.00110 0.00000 0.01252 0.01291 -2.97561 D48 -1.06602 -0.00074 0.00000 0.00783 0.00812 -1.05790 D49 0.93001 -0.00183 0.00000 -0.01692 -0.01643 0.91358 D50 -3.11246 -0.00069 0.00000 0.00312 0.00342 -3.10904 D51 -1.11643 -0.00179 0.00000 -0.02162 -0.02114 -1.13756 D52 1.03136 0.00002 0.00000 0.01844 0.01857 1.04992 D53 3.02739 -0.00108 0.00000 -0.00631 -0.00599 3.02140 D54 -2.67327 -0.00223 0.00000 -0.03075 -0.03073 -2.70401 D55 0.55835 0.00017 0.00000 0.00000 0.00000 0.55835 D56 1.89610 -0.00316 0.00000 -0.05249 -0.05254 1.84356 D57 -1.15547 -0.00077 0.00000 -0.02174 -0.02181 -1.17727 D58 0.06082 -0.00169 0.00000 -0.01517 -0.01523 0.04559 D59 -2.99074 0.00070 0.00000 0.01558 0.01550 -2.97524 D60 1.48634 -0.00292 0.00000 -0.05155 -0.05140 1.43494 D61 -1.56522 -0.00053 0.00000 -0.02080 -0.02066 -1.58589 D62 -0.04574 -0.00016 0.00000 -0.01204 -0.01231 -0.05804 D63 -1.98514 0.00461 0.00000 0.06399 0.06415 -1.92099 D64 1.62666 0.00256 0.00000 0.05819 0.05830 1.68496 D65 1.93568 -0.00462 0.00000 -0.06858 -0.06908 1.86660 D66 -0.00372 0.00015 0.00000 0.00745 0.00738 0.00366 D67 -2.67511 -0.00190 0.00000 0.00165 0.00152 -2.67358 D68 -1.69567 -0.00257 0.00000 -0.04790 -0.04821 -1.74387 D69 2.64812 0.00220 0.00000 0.02813 0.02825 2.67637 D70 -0.02327 0.00015 0.00000 0.02233 0.02240 -0.00087 D71 2.04886 -0.00281 0.00000 -0.06567 -0.06537 1.98349 D72 -1.05945 -0.00215 0.00000 -0.05604 -0.05581 -1.11526 D73 0.03904 -0.00065 0.00000 -0.02689 -0.02693 0.01211 D74 -3.06926 0.00000 0.00000 -0.01727 -0.01737 -3.08663 D75 -2.64778 -0.00291 0.00000 -0.05531 -0.05521 -2.70299 D76 0.52710 -0.00225 0.00000 -0.04569 -0.04565 0.48145 D77 -2.01929 0.00214 0.00000 0.03274 0.03208 -1.98721 D78 1.07536 0.00232 0.00000 0.04501 0.04446 1.11982 D79 -0.03289 0.00041 0.00000 0.01461 0.01475 -0.01813 D80 3.06177 0.00060 0.00000 0.02688 0.02713 3.08890 D81 2.67165 0.00233 0.00000 0.01823 0.01818 2.68983 D82 -0.51688 0.00251 0.00000 0.03050 0.03056 -0.48632 D83 -0.00677 0.00023 0.00000 0.00337 0.00337 -0.00341 D84 3.04398 -0.00221 0.00000 -0.04009 -0.04006 3.00392 D85 -3.05878 0.00259 0.00000 0.03403 0.03403 -3.02475 D86 -0.00803 0.00015 0.00000 -0.00942 -0.00939 -0.01742 D87 0.05855 -0.00083 0.00000 -0.03221 -0.03240 0.02615 D88 -3.04116 -0.00100 0.00000 -0.04320 -0.04347 -3.08464 D89 -0.06083 0.00092 0.00000 0.03662 0.03678 -0.02405 D90 3.05105 0.00034 0.00000 0.02798 0.02818 3.07923 Item Value Threshold Converged? Maximum Force 0.008269 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.168746 0.001800 NO RMS Displacement 0.033583 0.001200 NO Predicted change in Energy=-4.865745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012852 -0.597886 0.265385 2 6 0 -0.157423 0.256016 1.515028 3 6 0 2.450150 0.117752 0.645339 4 6 0 1.490346 -0.672292 -0.227984 5 1 0 -0.413167 -1.579345 0.409877 6 1 0 -0.580259 -0.121999 -0.508876 7 1 0 1.827106 -1.691397 -0.353936 8 1 0 1.541836 -0.211097 -1.208679 9 6 0 0.969354 -1.206538 2.897119 10 6 0 2.269597 -1.215282 2.491407 11 1 0 3.494139 -0.017904 0.433385 12 1 0 -1.128211 0.224738 1.973948 13 6 0 2.017929 1.226066 1.300643 14 1 0 2.712619 1.996038 1.575299 15 6 0 0.683998 1.295469 1.747276 16 1 0 0.378447 2.111519 2.372923 17 6 0 2.555715 -2.529933 1.865862 18 6 0 0.372534 -2.521423 2.550359 19 8 0 1.380254 -3.276996 1.951466 20 8 0 3.537533 -2.948243 1.338215 21 8 0 -0.739294 -2.929273 2.673942 22 1 0 0.549282 -0.636102 3.686512 23 1 0 3.057386 -0.642053 2.915403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523073 0.000000 3 C 2.568448 2.752256 0.000000 4 C 1.559467 2.571962 1.519239 0.000000 5 H 1.079645 2.157619 3.336790 2.202947 0.000000 6 H 1.085232 2.101874 3.251626 2.160816 1.730862 7 H 2.206999 3.350194 2.158647 1.080670 2.369555 8 H 2.158764 3.244111 2.090588 1.084949 2.883377 9 C 2.865550 2.306267 3.002834 3.212961 2.869969 10 C 3.229435 3.001409 2.284195 2.880479 3.415045 11 H 3.533266 3.818231 1.073891 2.209258 4.207814 12 H 2.213125 1.074251 3.818549 3.536949 2.492454 13 C 2.901533 2.391466 1.358160 2.493754 3.817595 14 H 3.966492 3.356851 2.112267 3.444672 4.890002 15 C 2.496243 1.357346 2.391772 2.902400 3.355140 16 H 3.451992 2.113298 3.354341 3.968707 4.254725 17 C 3.572182 3.904576 2.917372 2.995001 3.440606 18 C 3.008401 3.011135 3.861455 3.519656 2.467084 19 O 3.448230 3.877770 3.791433 3.398030 2.911164 20 O 4.370185 4.894000 3.326080 3.438591 4.282957 21 O 3.435439 3.439146 4.855115 4.299585 2.656060 22 H 3.463139 2.451662 3.664741 4.026188 3.542930 23 H 4.036550 3.619747 2.469662 3.512465 4.381885 6 7 8 9 10 6 H 0.000000 7 H 2.877920 0.000000 8 H 2.236280 1.732989 0.000000 9 C 3.895937 3.397085 4.263357 0.000000 10 C 4.280029 2.918641 3.902391 1.362097 0.000000 11 H 4.183230 2.489870 2.558356 3.722550 2.677438 12 H 2.566105 4.221910 4.177106 2.701958 3.726462 13 C 3.441253 3.359410 2.930665 3.092864 2.727899 14 H 4.435416 4.254793 3.740683 3.878489 3.368694 15 C 2.949200 3.826638 3.426849 2.768322 3.061327 16 H 3.769945 4.898627 4.424465 3.410785 3.828588 17 C 4.612142 2.482240 3.982179 2.308984 1.483738 18 C 4.002995 3.352560 4.564563 1.485045 2.303981 19 O 4.455435 2.833493 4.405946 2.312984 2.309358 20 O 5.324999 2.714516 4.238094 3.472644 2.437349 21 O 4.246930 4.157739 5.259922 2.436617 3.467637 22 H 4.375094 4.367117 5.012852 1.060660 2.173294 23 H 5.022808 3.647368 4.414823 2.163066 1.062533 11 12 13 14 15 11 H 0.000000 12 H 4.878354 0.000000 13 C 2.116317 3.369598 0.000000 14 H 2.443503 4.248341 1.072794 0.000000 15 C 3.368702 2.117061 1.408428 2.153063 0.000000 16 H 4.243087 2.447272 2.149817 2.469393 1.072723 17 C 3.040217 4.601218 3.836172 4.538002 4.260409 18 C 4.526987 3.182120 4.279345 5.180174 3.912878 19 O 4.170703 4.307557 4.594319 5.451751 4.629676 20 O 3.067163 5.678127 4.442462 5.018228 5.130213 21 O 5.605187 3.254080 5.172530 6.114034 4.553341 22 H 4.431387 2.547136 3.364070 4.008168 2.740393 23 H 2.596292 4.376858 2.679139 2.978971 3.278945 16 17 18 19 20 16 H 0.000000 17 C 5.151765 0.000000 18 C 4.636342 2.287988 0.000000 19 O 5.497030 1.395399 1.394655 0.000000 20 O 6.054059 1.190529 3.415946 2.266717 0.000000 21 O 5.171996 3.416072 1.190704 2.266134 4.480599 22 H 3.050265 3.305622 2.208284 3.267296 4.448611 23 H 3.879839 2.217499 3.297532 3.268772 2.834886 21 22 23 21 O 0.000000 22 H 2.818574 0.000000 23 H 4.438970 2.623972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.013880 -0.834564 1.400090 2 6 0 1.480736 -1.375883 0.055185 3 6 0 1.401837 1.373705 0.147108 4 6 0 0.973101 0.723520 1.451537 5 1 0 0.067868 -1.271517 1.682523 6 1 0 1.736788 -1.179805 2.132170 7 1 0 0.011316 1.095572 1.774637 8 1 0 1.692631 1.055219 2.192729 9 6 0 -0.399944 -0.686658 -1.088003 10 6 0 -0.389909 0.675400 -1.085597 11 1 0 1.254257 2.435518 0.083752 12 1 0 1.392096 -2.438222 -0.077461 13 6 0 2.303093 0.753574 -0.657735 14 1 0 2.905768 1.326740 -1.335342 15 6 0 2.341686 -0.653500 -0.705943 16 1 0 2.962962 -1.140075 -1.432575 17 6 0 -1.485574 1.149817 -0.204731 18 6 0 -1.509261 -1.138042 -0.209922 19 8 0 -2.133918 0.010931 0.274567 20 8 0 -1.806979 2.248722 0.121565 21 8 0 -1.849688 -2.231670 0.115444 22 1 0 -0.051667 -1.327668 -1.857945 23 1 0 -0.025212 1.296155 -1.867028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2132942 0.8652843 0.6603260 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2916210281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.600154094 A.U. after 14 cycles Convg = 0.5538D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788513 -0.000951771 0.001041742 2 6 -0.001134213 -0.003164851 -0.007310043 3 6 -0.001794931 -0.001882338 -0.003926437 4 6 -0.000050128 -0.000255861 0.000245298 5 1 -0.000053209 0.000037741 -0.000267327 6 1 -0.000211525 0.000132281 0.000445150 7 1 -0.000914436 0.000258829 0.000260834 8 1 0.000380948 -0.000715598 -0.000427282 9 6 0.004173356 -0.004724766 0.007956277 10 6 0.002399074 -0.000687534 0.011267155 11 1 0.000251786 0.000430180 0.000148161 12 1 0.000348677 0.000534950 0.000132087 13 6 -0.002915101 0.006542501 -0.006750998 14 1 0.000792952 -0.002341399 0.005597448 15 6 -0.000878596 0.006070077 -0.005264065 16 1 0.001721039 -0.002084258 0.004119828 17 6 -0.001717246 0.000041919 -0.002038104 18 6 -0.001614377 0.003415416 -0.005328969 19 8 -0.000554635 0.002284938 -0.004497111 20 8 0.001015965 -0.000712013 0.002144644 21 8 0.000384261 -0.001597042 0.002789350 22 1 -0.000041999 0.000571587 0.001103287 23 1 0.001200850 -0.001202987 -0.001440925 ------------------------------------------------------------------- Cartesian Forces: Max 0.011267155 RMS 0.003072334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003278736 RMS 0.001061875 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 24 25 26 Eigenvalues --- -0.09316 -0.00646 0.00014 0.00176 0.00203 Eigenvalues --- 0.00509 0.01086 0.01179 0.01301 0.01457 Eigenvalues --- 0.01754 0.02000 0.02138 0.02209 0.02462 Eigenvalues --- 0.02638 0.03000 0.03228 0.03545 0.04020 Eigenvalues --- 0.04194 0.04313 0.04581 0.04887 0.04968 Eigenvalues --- 0.05201 0.05798 0.07112 0.07270 0.07548 Eigenvalues --- 0.07971 0.08350 0.08710 0.10989 0.11681 Eigenvalues --- 0.13906 0.16453 0.16567 0.17799 0.20282 Eigenvalues --- 0.22721 0.22843 0.25067 0.27017 0.27812 Eigenvalues --- 0.29364 0.29582 0.30649 0.32609 0.33574 Eigenvalues --- 0.35139 0.35555 0.36583 0.36998 0.37781 Eigenvalues --- 0.37847 0.37908 0.38089 0.38305 0.38378 Eigenvalues --- 0.63628 1.03192 1.042461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00444 0.00010 0.00151 -0.00334 0.46802 R6 R7 R8 R9 R10 1 0.00025 -0.09894 0.12057 0.00026 0.52783 R11 R12 R13 R14 R15 1 0.00415 -0.11156 0.09175 0.00072 -0.00290 R16 R17 R18 R19 R20 1 -0.09676 0.00467 -0.04013 0.01401 -0.05925 R21 R22 R23 R24 R25 1 0.00099 0.19948 0.00066 -0.00969 -0.00217 R26 R27 A1 A2 A3 1 -0.00121 -0.00185 0.01153 0.01252 -0.02776 A4 A5 A6 A7 A8 1 0.01151 -0.01001 -0.00168 -0.03257 -0.00227 A9 A10 A11 A12 A13 1 0.04123 -0.05931 -0.05443 0.00938 -0.00989 A14 A15 A16 A17 A18 1 -0.02507 -0.00037 -0.04898 -0.00780 0.04613 A19 A20 A21 A22 A23 1 -0.07825 0.00723 -0.00200 -0.02145 0.02129 A24 A25 A26 A27 A28 1 0.00272 -0.00264 0.00797 -0.01147 0.01654 A29 A30 A31 A32 A33 1 -0.00946 -0.00324 -0.03732 0.04298 0.01161 A34 A35 A36 A37 A38 1 0.03735 0.02748 -0.00561 0.03729 0.00464 A39 A40 A41 A42 A43 1 0.06918 0.01031 0.04372 -0.01131 -0.03702 A44 A45 A46 A47 A48 1 -0.02001 0.03724 -0.01825 0.00552 -0.01316 A49 A50 A51 A52 A53 1 0.00736 0.00318 -0.00719 0.00322 -0.02560 D1 D2 D3 D4 D5 1 -0.06039 0.01822 -0.06206 -0.04754 -0.02562 D6 D7 D8 D9 D10 1 0.05299 -0.02729 -0.01277 -0.03677 0.04184 D11 D12 D13 D14 D15 1 -0.03844 -0.02392 0.00310 0.03012 0.02359 D16 D17 D18 D19 D20 1 -0.03258 -0.00556 -0.01209 -0.03094 -0.00392 D21 D22 D23 D24 D25 1 -0.01045 0.01008 -0.00712 -0.00956 -0.02677 D26 D27 D28 D29 D30 1 -0.02841 -0.04561 0.07836 0.08854 0.05269 D31 D32 D33 D34 D35 1 0.06288 -0.00817 0.00201 0.01988 0.03007 D36 D37 D38 D39 D40 1 0.02659 0.00424 0.00527 0.00730 -0.01504 D41 D42 D43 D44 D45 1 -0.01402 0.04941 0.02706 0.02809 0.03152 D46 D47 D48 D49 D50 1 0.00917 0.01020 -0.02390 -0.00467 -0.00540 D51 D52 D53 D54 D55 1 0.01383 0.01587 0.03509 -0.10191 -0.05538 D56 D57 D58 D59 D60 1 -0.05092 -0.00438 -0.05392 -0.00739 -0.02224 D61 D62 D63 D64 D65 1 0.02430 0.00973 -0.03245 -0.21995 0.04686 D66 D67 D68 D69 D70 1 0.00467 -0.18282 0.22611 0.18392 -0.00357 D71 D72 D73 D74 D75 1 -0.00879 0.01250 0.00919 0.03048 -0.15740 D76 D77 D78 D79 D80 1 -0.13610 -0.02831 -0.03759 -0.01700 -0.02629 D81 D82 D83 D84 D85 1 0.17666 0.16738 -0.01092 -0.01667 0.02978 D86 D87 D88 D89 D90 1 0.02403 0.02255 0.03132 -0.01988 -0.03924 RFO step: Lambda0=2.248395228D-04 Lambda=-9.19795333D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.03310526 RMS(Int)= 0.00072059 Iteration 2 RMS(Cart)= 0.00078008 RMS(Int)= 0.00023980 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00023980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 -0.00121 0.00000 -0.00736 -0.00719 2.87100 R2 2.94697 -0.00003 0.00000 -0.00193 -0.00180 2.94517 R3 2.04023 -0.00005 0.00000 -0.00057 -0.00057 2.03967 R4 2.05079 -0.00014 0.00000 -0.00055 -0.00055 2.05024 R5 4.35821 0.00235 0.00000 -0.07208 -0.07209 4.28612 R6 2.03004 -0.00027 0.00000 0.00031 0.00031 2.03035 R7 2.56501 0.00284 0.00000 0.00462 0.00442 2.56943 R8 4.63297 0.00328 0.00000 0.02794 0.02821 4.66118 R9 2.87095 0.00121 0.00000 0.00464 0.00457 2.87551 R10 4.31650 0.00269 0.00000 0.04295 0.04257 4.35907 R11 2.02936 0.00016 0.00000 0.00011 0.00011 2.02947 R12 2.56655 0.00315 0.00000 0.00651 0.00632 2.57287 R13 4.66698 0.00304 0.00000 0.06787 0.06793 4.73492 R14 2.04217 -0.00056 0.00000 -0.00095 -0.00095 2.04122 R15 2.05026 0.00010 0.00000 0.00046 0.00046 2.05072 R16 2.57399 -0.00136 0.00000 0.00519 0.00555 2.57954 R17 2.80633 -0.00057 0.00000 0.00002 0.00000 2.80633 R18 2.00436 -0.00029 0.00000 0.00591 0.00605 2.01041 R19 2.80386 0.00004 0.00000 -0.00236 -0.00229 2.80157 R20 2.00790 -0.00177 0.00000 -0.00232 -0.00204 2.00586 R21 2.02729 0.00027 0.00000 -0.00020 -0.00020 2.02709 R22 2.66154 -0.00094 0.00000 -0.00590 -0.00630 2.65525 R23 2.02715 0.00033 0.00000 -0.00003 -0.00003 2.02712 R24 2.63692 -0.00079 0.00000 -0.00088 -0.00092 2.63600 R25 2.24977 0.00014 0.00000 0.00055 0.00055 2.25032 R26 2.63552 0.00025 0.00000 -0.00063 -0.00073 2.63479 R27 2.25010 0.00048 0.00000 0.00015 0.00015 2.25025 A1 1.97387 -0.00042 0.00000 -0.00789 -0.00793 1.96594 A2 1.93450 0.00040 0.00000 0.00357 0.00353 1.93803 A3 1.85295 -0.00031 0.00000 -0.00129 -0.00121 1.85174 A4 1.95284 -0.00006 0.00000 0.00479 0.00484 1.95768 A5 1.88916 0.00051 0.00000 0.00219 0.00216 1.89131 A6 1.85299 -0.00011 0.00000 -0.00135 -0.00137 1.85162 A7 1.65242 0.00038 0.00000 0.02983 0.03007 1.68249 A8 2.02107 -0.00028 0.00000 -0.00057 -0.00058 2.02049 A9 2.09488 0.00114 0.00000 0.00487 0.00490 2.09979 A10 2.08343 -0.00001 0.00000 0.03360 0.03296 2.11640 A11 1.73862 -0.00035 0.00000 -0.00035 -0.00028 1.73834 A12 1.65112 -0.00010 0.00000 -0.01152 -0.01197 1.63915 A13 2.10528 -0.00080 0.00000 -0.01050 -0.01070 2.09458 A14 1.44196 -0.00005 0.00000 0.00658 0.00634 1.44830 A15 1.51919 -0.00041 0.00000 -0.02566 -0.02504 1.49415 A16 1.68219 0.00016 0.00000 0.00932 0.00932 1.69151 A17 2.02087 0.00031 0.00000 0.00011 0.00016 2.02103 A18 2.09517 -0.00006 0.00000 -0.00237 -0.00209 2.09308 A19 2.12202 -0.00062 0.00000 -0.00082 -0.00123 2.12079 A20 1.73416 -0.00053 0.00000 -0.00342 -0.00348 1.73068 A21 1.63196 0.00026 0.00000 -0.00695 -0.00702 1.62494 A22 2.10330 -0.00022 0.00000 0.00274 0.00246 2.10577 A23 1.47417 -0.00055 0.00000 -0.01632 -0.01598 1.45819 A24 1.45636 0.00096 0.00000 0.01621 0.01596 1.47231 A25 1.97347 0.00026 0.00000 0.00372 0.00338 1.97686 A26 1.95747 -0.00062 0.00000 -0.00830 -0.00830 1.94917 A27 1.88668 0.00017 0.00000 0.00434 0.00452 1.89119 A28 1.93963 0.00025 0.00000 -0.00005 0.00013 1.93976 A29 1.84270 0.00010 0.00000 0.00256 0.00256 1.84526 A30 1.85535 -0.00013 0.00000 -0.00171 -0.00175 1.85359 A31 1.86707 0.00049 0.00000 0.02975 0.02949 1.89656 A32 1.79796 -0.00312 0.00000 -0.07279 -0.07258 1.72538 A33 1.88431 0.00055 0.00000 -0.00127 -0.00113 1.88318 A34 2.21830 -0.00054 0.00000 -0.01730 -0.01762 2.20068 A35 2.08381 0.00078 0.00000 0.01207 0.01216 2.09597 A36 1.88855 -0.00064 0.00000 -0.03085 -0.03104 1.85751 A37 1.73261 -0.00185 0.00000 -0.00716 -0.00717 1.72544 A38 1.89162 -0.00007 0.00000 0.00018 -0.00038 1.89124 A39 2.19621 0.00131 0.00000 0.02423 0.02491 2.22112 A40 2.09818 -0.00051 0.00000 -0.01575 -0.01599 2.08219 A41 2.09803 0.00082 0.00000 0.01370 0.01344 2.11147 A42 2.08820 -0.00064 0.00000 -0.00614 -0.00618 2.08201 A43 2.09064 -0.00041 0.00000 -0.01096 -0.01114 2.07950 A44 2.08877 -0.00047 0.00000 0.00004 0.00002 2.08878 A45 2.10109 0.00029 0.00000 -0.01013 -0.01024 2.09085 A46 2.08542 -0.00004 0.00000 0.00679 0.00656 2.09198 A47 1.86091 -0.00009 0.00000 0.00047 0.00039 1.86129 A48 2.28790 -0.00022 0.00000 -0.00119 -0.00116 2.28674 A49 2.13386 0.00029 0.00000 0.00044 0.00046 2.13433 A50 1.86457 -0.00047 0.00000 0.00007 -0.00019 1.86438 A51 2.28407 0.00065 0.00000 0.00064 0.00067 2.28474 A52 2.13376 -0.00016 0.00000 0.00007 0.00011 2.13386 A53 1.92300 0.00011 0.00000 0.00180 0.00148 1.92448 D1 -1.19611 0.00001 0.00000 0.00011 0.00037 -1.19573 D2 -2.99456 0.00027 0.00000 -0.01475 -0.01482 -3.00938 D3 0.51542 0.00030 0.00000 0.00523 0.00533 0.52075 D4 -1.31524 0.00003 0.00000 0.01166 0.01136 -1.30388 D5 1.01317 -0.00008 0.00000 0.00322 0.00346 1.01663 D6 -0.78528 0.00018 0.00000 -0.01164 -0.01174 -0.79702 D7 2.72470 0.00021 0.00000 0.00834 0.00841 2.73311 D8 0.89403 -0.00006 0.00000 0.01477 0.01445 0.90848 D9 3.01802 -0.00018 0.00000 0.00268 0.00293 3.02095 D10 1.21957 0.00008 0.00000 -0.01218 -0.01227 1.20730 D11 -1.55363 0.00011 0.00000 0.00780 0.00788 -1.54575 D12 2.89889 -0.00016 0.00000 0.01423 0.01392 2.91281 D13 0.00443 0.00028 0.00000 0.00712 0.00702 0.01145 D14 2.21442 0.00031 0.00000 0.00319 0.00307 2.21749 D15 -2.02901 -0.00010 0.00000 -0.00096 -0.00103 -2.03005 D16 -2.19508 0.00012 0.00000 0.00472 0.00469 -2.19038 D17 0.01491 0.00016 0.00000 0.00079 0.00075 0.01566 D18 2.05466 -0.00025 0.00000 -0.00335 -0.00335 2.05131 D19 2.05235 -0.00002 0.00000 0.00229 0.00225 2.05460 D20 -2.02085 0.00001 0.00000 -0.00164 -0.00170 -2.02255 D21 0.01891 -0.00040 0.00000 -0.00579 -0.00580 0.01311 D22 1.16247 0.00046 0.00000 -0.02957 -0.03045 1.13203 D23 -0.82150 0.00102 0.00000 -0.00801 -0.00808 -0.82958 D24 -3.07558 0.00019 0.00000 -0.02328 -0.02385 -3.09943 D25 1.22364 0.00075 0.00000 -0.00172 -0.00149 1.22214 D26 -0.94386 -0.00074 0.00000 -0.03709 -0.03789 -0.98175 D27 -2.92783 -0.00018 0.00000 -0.01553 -0.01553 -2.94336 D28 -0.54954 -0.00040 0.00000 -0.01517 -0.01526 -0.56480 D29 2.72755 0.00153 0.00000 0.01242 0.01232 2.73987 D30 1.16273 0.00016 0.00000 0.01357 0.01351 1.17624 D31 -1.84337 0.00210 0.00000 0.04116 0.04110 -1.80227 D32 2.97836 -0.00051 0.00000 0.00347 0.00340 2.98177 D33 -0.02774 0.00143 0.00000 0.03106 0.03099 0.00325 D34 1.58863 -0.00033 0.00000 0.00975 0.00930 1.59793 D35 -1.41747 0.00161 0.00000 0.03734 0.03689 -1.38059 D36 1.18235 -0.00005 0.00000 -0.01449 -0.01455 1.16781 D37 -1.03707 0.00038 0.00000 -0.00621 -0.00614 -1.04321 D38 -3.04154 0.00035 0.00000 -0.00559 -0.00556 -3.04710 D39 2.99118 -0.00049 0.00000 -0.01346 -0.01356 2.97762 D40 0.77176 -0.00006 0.00000 -0.00517 -0.00516 0.76661 D41 -1.23271 -0.00009 0.00000 -0.00456 -0.00457 -1.23729 D42 -0.52462 -0.00044 0.00000 -0.01148 -0.01149 -0.53611 D43 -2.74404 -0.00002 0.00000 -0.00320 -0.00309 -2.74712 D44 1.53467 -0.00004 0.00000 -0.00259 -0.00250 1.53217 D45 1.24828 0.00039 0.00000 0.00845 0.00804 1.25632 D46 -0.97114 0.00081 0.00000 0.01673 0.01644 -0.95470 D47 -2.97561 0.00079 0.00000 0.01735 0.01702 -2.95859 D48 -1.05790 0.00042 0.00000 -0.02153 -0.02135 -1.07925 D49 0.91358 -0.00065 0.00000 -0.03414 -0.03405 0.87953 D50 -3.10904 0.00017 0.00000 -0.02319 -0.02305 -3.13209 D51 -1.13756 -0.00090 0.00000 -0.03581 -0.03575 -1.17331 D52 1.04992 0.00043 0.00000 -0.02381 -0.02339 1.02653 D53 3.02140 -0.00064 0.00000 -0.03643 -0.03610 2.98531 D54 -2.70401 -0.00215 0.00000 -0.03140 -0.03169 -2.73570 D55 0.55835 0.00005 0.00000 0.00178 0.00186 0.56021 D56 1.84356 -0.00249 0.00000 -0.03775 -0.03805 1.80551 D57 -1.17727 -0.00029 0.00000 -0.00457 -0.00449 -1.18176 D58 0.04559 -0.00199 0.00000 -0.02997 -0.03008 0.01552 D59 -2.97524 0.00021 0.00000 0.00321 0.00348 -2.97176 D60 1.43494 -0.00200 0.00000 -0.03983 -0.03959 1.39535 D61 -1.58589 0.00020 0.00000 -0.00664 -0.00604 -1.59193 D62 -0.05804 0.00019 0.00000 0.03468 0.03499 -0.02305 D63 -1.92099 0.00262 0.00000 0.05654 0.05682 -1.86417 D64 1.68496 0.00120 0.00000 0.04271 0.04268 1.72764 D65 1.86660 -0.00290 0.00000 -0.03534 -0.03519 1.83141 D66 0.00366 -0.00047 0.00000 -0.01348 -0.01337 -0.00971 D67 -2.67358 -0.00190 0.00000 -0.02731 -0.02750 -2.70108 D68 -1.74387 -0.00087 0.00000 -0.04583 -0.04546 -1.78933 D69 2.67637 0.00156 0.00000 -0.02397 -0.02363 2.65274 D70 -0.00087 0.00014 0.00000 -0.03780 -0.03777 -0.03864 D71 1.98349 -0.00076 0.00000 -0.01370 -0.01312 1.97036 D72 -1.11526 -0.00137 0.00000 -0.03502 -0.03456 -1.14981 D73 0.01211 -0.00012 0.00000 -0.01380 -0.01392 -0.00181 D74 -3.08663 -0.00073 0.00000 -0.03512 -0.03536 -3.12199 D75 -2.70299 -0.00156 0.00000 0.00464 0.00472 -2.69827 D76 0.48145 -0.00217 0.00000 -0.01668 -0.01671 0.46473 D77 -1.98721 0.00242 0.00000 0.07301 0.07316 -1.91405 D78 1.11982 0.00168 0.00000 0.06370 0.06382 1.18364 D79 -0.01813 0.00090 0.00000 0.03605 0.03598 0.01784 D80 3.08890 0.00016 0.00000 0.02674 0.02663 3.11553 D81 2.68983 0.00279 0.00000 0.06119 0.06120 2.75103 D82 -0.48632 0.00205 0.00000 0.05187 0.05185 -0.43447 D83 -0.00341 -0.00014 0.00000 0.00802 0.00801 0.00460 D84 3.00392 -0.00203 0.00000 -0.02064 -0.02091 2.98301 D85 -3.02475 0.00196 0.00000 0.03934 0.03923 -2.98552 D86 -0.01742 0.00007 0.00000 0.01068 0.01031 -0.00711 D87 0.02615 -0.00098 0.00000 -0.04526 -0.04532 -0.01917 D88 -3.08464 -0.00031 0.00000 -0.03692 -0.03694 -3.12158 D89 -0.02405 0.00071 0.00000 0.03739 0.03750 0.01345 D90 3.07923 0.00128 0.00000 0.05647 0.05667 3.13590 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.167924 0.001800 NO RMS Displacement 0.033138 0.001200 NO Predicted change in Energy=-2.691682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019976 -0.629200 0.263503 2 6 0 -0.148121 0.214123 1.515990 3 6 0 2.450634 0.125386 0.638196 4 6 0 1.494929 -0.670795 -0.238251 5 1 0 -0.390473 -1.617545 0.403820 6 1 0 -0.587954 -0.156896 -0.500986 7 1 0 1.842346 -1.684737 -0.372342 8 1 0 1.536146 -0.204598 -1.217334 9 6 0 0.988573 -1.170245 2.907323 10 6 0 2.293490 -1.214674 2.509162 11 1 0 3.495577 -0.000795 0.424789 12 1 0 -1.117390 0.176148 1.977994 13 6 0 2.005695 1.228746 1.300253 14 1 0 2.685494 1.998994 1.608878 15 6 0 0.673914 1.272457 1.746058 16 1 0 0.352642 2.066441 2.391867 17 6 0 2.542251 -2.529081 1.870152 18 6 0 0.350244 -2.454937 2.523311 19 8 0 1.331642 -3.221558 1.896300 20 8 0 3.521978 -2.979590 1.364954 21 8 0 -0.768454 -2.840412 2.657041 22 1 0 0.600163 -0.603475 3.719549 23 1 0 3.109422 -0.673920 2.919684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519268 0.000000 3 C 2.572526 2.744435 0.000000 4 C 1.558516 2.561261 1.521655 0.000000 5 H 1.079345 2.156540 3.341351 2.205297 0.000000 6 H 1.084939 2.097451 3.257366 2.161372 1.729500 7 H 2.199884 3.336680 2.160497 1.080165 2.364831 8 H 2.161465 3.237768 2.094795 1.085192 2.887286 9 C 2.867175 2.268117 2.994197 3.224978 2.892986 10 C 3.248789 2.998219 2.306723 2.912350 3.434884 11 H 3.535634 3.809652 1.073951 2.211586 4.209003 12 H 2.209450 1.074417 3.811617 3.528919 2.494748 13 C 2.910308 2.390591 1.361504 2.497225 3.827086 14 H 3.977741 3.350190 2.123156 3.457905 4.898275 15 C 2.498380 1.359685 2.387438 2.896166 3.359559 16 H 3.450664 2.109266 3.353301 3.964190 4.251624 17 C 3.542985 3.858588 2.927849 2.999245 3.403219 18 C 2.923889 2.896023 3.824050 3.481335 2.396274 19 O 3.332689 3.760085 3.746598 3.330069 2.786760 20 O 4.359076 4.867468 3.364050 3.465505 4.252790 21 O 3.352627 3.319186 4.820189 4.267653 2.591385 22 H 3.504502 2.466590 3.667453 4.058241 3.606072 23 H 4.074552 3.656579 2.505610 3.546710 4.412399 6 7 8 9 10 6 H 0.000000 7 H 2.873536 0.000000 8 H 2.242149 1.731641 0.000000 9 C 3.889586 3.427803 4.271428 0.000000 10 C 4.299141 2.954244 3.934539 1.365033 0.000000 11 H 4.190066 2.490834 2.564658 3.716942 2.695019 12 H 2.556670 4.212721 4.170892 2.666741 3.721644 13 C 3.448403 3.363427 2.934824 3.061433 2.741275 14 H 4.451388 4.266850 3.763548 3.822248 3.360334 15 C 2.946959 3.820713 3.421524 2.722929 3.064503 16 H 3.767830 4.891974 4.425452 3.338598 3.813970 17 C 4.587782 2.496310 3.993499 2.309994 1.482526 18 C 3.912491 3.347296 4.523584 1.485046 2.305354 19 O 4.338662 2.787360 4.340343 2.312519 2.308318 20 O 5.323616 2.741534 4.279290 3.474301 2.435842 21 O 4.148129 4.162815 5.222018 2.437056 3.469927 22 H 4.407263 4.410864 5.040632 1.063862 2.169322 23 H 5.063486 3.669424 4.450885 2.178185 1.061456 11 12 13 14 15 11 H 0.000000 12 H 4.870649 0.000000 13 C 2.120838 3.364663 0.000000 14 H 2.461190 4.233313 1.072688 0.000000 15 C 3.365814 2.112926 1.405095 2.143159 0.000000 16 H 4.245103 2.430121 2.150799 2.461670 1.072705 17 C 3.064333 4.552238 3.838482 4.537868 4.237661 18 C 4.507741 3.061688 4.219705 5.111466 3.821303 19 O 4.149852 4.189134 4.540355 5.400897 4.544375 20 O 3.123753 5.644311 4.473634 5.054257 5.131921 21 O 5.588232 3.111671 5.108309 6.037239 4.452641 22 H 4.427424 2.567258 3.344480 3.946693 2.723826 23 H 2.612798 4.413087 2.731467 3.007058 3.331289 16 17 18 19 20 16 H 0.000000 17 C 5.117167 0.000000 18 C 4.523289 2.288451 0.000000 19 O 5.400644 1.394913 1.394271 0.000000 20 O 6.046625 1.190818 3.417155 2.266814 0.000000 21 O 5.040275 3.417147 1.190782 2.265923 4.482931 22 H 2.992065 3.301505 2.218413 3.273172 4.441514 23 H 3.922755 2.205635 3.307899 3.270822 2.811317 21 22 23 21 O 0.000000 22 H 2.829474 0.000000 23 H 4.449786 2.634602 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.980030 0.816007 1.404828 2 6 0 -1.445133 1.344551 0.058538 3 6 0 -1.383414 -1.397407 0.157443 4 6 0 -0.954382 -0.741263 1.461606 5 1 0 -0.031981 1.249393 1.684764 6 1 0 -1.700554 1.172792 2.133281 7 1 0 0.006177 -1.112914 1.787120 8 1 0 -1.673502 -1.068022 2.205741 9 6 0 0.370033 0.666174 -1.120162 10 6 0 0.412975 -0.698141 -1.109436 11 1 0 -1.232619 -2.458978 0.096632 12 1 0 -1.362129 2.406737 -0.080180 13 6 0 -2.288230 -0.777515 -0.649239 14 1 0 -2.877367 -1.336618 -1.349939 15 6 0 -2.319318 0.626467 -0.695716 16 1 0 -2.922522 1.123317 -1.430550 17 6 0 1.508846 -1.123770 -0.206226 18 6 0 1.432737 1.163412 -0.209790 19 8 0 2.072470 0.041048 0.314646 20 8 0 1.881046 -2.208720 0.113775 21 8 0 1.741622 2.272008 0.096096 22 1 0 0.025161 1.276021 -1.920756 23 1 0 0.083720 -1.357503 -1.873322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2067736 0.8824117 0.6725868 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.9594220918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.601898168 A.U. after 16 cycles Convg = 0.9346D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272342 0.000785021 -0.000060272 2 6 -0.002518956 -0.002163215 -0.004098985 3 6 -0.002133941 -0.000712422 -0.002118879 4 6 0.001115646 -0.001339561 0.000303751 5 1 0.000317247 0.000336064 -0.000835016 6 1 -0.000133556 0.000149710 0.000107992 7 1 0.000005276 -0.000011710 0.000370492 8 1 0.000244346 -0.000260252 0.000011769 9 6 0.003829380 -0.002890525 0.008716577 10 6 0.001101833 -0.002855758 0.004454328 11 1 0.000066649 0.000561546 0.000293163 12 1 0.000353050 -0.000412015 0.000380168 13 6 -0.002594037 0.004619822 -0.004925614 14 1 0.001807989 -0.002550385 0.003136334 15 6 -0.000902990 0.005510552 -0.004988075 16 1 0.002254109 -0.001051137 0.003031517 17 6 -0.002048673 0.003119474 -0.004824629 18 6 0.000548284 -0.000089040 0.001342695 19 8 -0.001496231 0.001518985 -0.003236122 20 8 0.000844018 -0.001438473 0.002277637 21 8 0.000020590 -0.000743568 0.001157921 22 1 -0.001094502 -0.001058247 -0.001101761 23 1 0.000142128 0.000975135 0.000605010 ------------------------------------------------------------------- Cartesian Forces: Max 0.008716577 RMS 0.002358864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003984048 RMS 0.000881093 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 25 26 27 Eigenvalues --- -0.09263 -0.00447 -0.00086 0.00077 0.00236 Eigenvalues --- 0.00423 0.01172 0.01212 0.01272 0.01726 Eigenvalues --- 0.01906 0.01950 0.02141 0.02364 0.02480 Eigenvalues --- 0.02601 0.03054 0.03264 0.03593 0.04069 Eigenvalues --- 0.04239 0.04417 0.04736 0.04884 0.05102 Eigenvalues --- 0.05177 0.05720 0.07127 0.07270 0.07555 Eigenvalues --- 0.08065 0.08370 0.08687 0.11018 0.11683 Eigenvalues --- 0.13952 0.16437 0.16578 0.17877 0.20228 Eigenvalues --- 0.22715 0.22860 0.25060 0.27020 0.27783 Eigenvalues --- 0.29101 0.29579 0.30466 0.32708 0.33480 Eigenvalues --- 0.35145 0.35535 0.36586 0.36998 0.37784 Eigenvalues --- 0.37850 0.37908 0.38090 0.38308 0.38378 Eigenvalues --- 0.63644 1.03193 1.042441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00236 -0.00007 0.00156 -0.00340 0.46272 R6 R7 R8 R9 R10 1 0.00030 -0.09890 0.12468 0.00230 0.52826 R11 R12 R13 R14 R15 1 0.00417 -0.11165 0.10097 0.00057 -0.00284 R16 R17 R18 R19 R20 1 -0.09607 0.00511 -0.04142 0.01406 -0.05973 R21 R22 R23 R24 R25 1 0.00098 0.19932 0.00064 -0.01051 -0.00212 R26 R27 A1 A2 A3 1 -0.00145 -0.00186 0.00944 0.01321 -0.02768 A4 A5 A6 A7 A8 1 0.01278 -0.00981 -0.00193 -0.03160 -0.00116 A9 A10 A11 A12 A13 1 0.04302 -0.05443 -0.05531 0.00961 -0.01161 A14 A15 A16 A17 A18 1 -0.02373 -0.00600 -0.04906 -0.00852 0.04604 A19 A20 A21 A22 A23 1 -0.07824 0.00758 -0.00273 -0.02059 0.01899 A24 A25 A26 A27 A28 1 0.00438 -0.00096 0.00654 -0.01111 0.01621 A29 A30 A31 A32 A33 1 -0.00940 -0.00338 -0.03626 0.03659 0.01088 A34 A35 A36 A37 A38 1 0.03843 0.03036 -0.00717 0.03543 0.00507 A39 A40 A41 A42 A43 1 0.07189 0.00401 0.04578 -0.01293 -0.03898 A44 A45 A46 A47 A48 1 -0.01898 0.03527 -0.01786 0.00582 -0.01368 A49 A50 A51 A52 A53 1 0.00745 0.00369 -0.00727 0.00322 -0.02508 D1 D2 D3 D4 D5 1 -0.06250 0.01714 -0.06182 -0.04551 -0.02719 D6 D7 D8 D9 D10 1 0.05245 -0.02652 -0.01021 -0.03835 0.04129 D11 D12 D13 D14 D15 1 -0.03767 -0.02136 0.00413 0.03076 0.02359 D16 D17 D18 D19 D20 1 -0.03178 -0.00516 -0.01233 -0.03068 -0.00406 D21 D22 D23 D24 D25 1 -0.01123 0.01003 -0.00650 -0.01093 -0.02745 D26 D27 D28 D29 D30 1 -0.03072 -0.04724 0.07699 0.08961 0.05313 D31 D32 D33 D34 D35 1 0.06574 -0.00833 0.00429 0.02087 0.03349 D36 D37 D38 D39 D40 1 0.02501 0.00358 0.00487 0.00570 -0.01573 D41 D42 D43 D44 D45 1 -0.01444 0.04830 0.02688 0.02816 0.03228 D46 D47 D48 D49 D50 1 0.01085 0.01213 -0.02606 -0.00911 -0.00686 D51 D52 D53 D54 D55 1 0.01010 0.01363 0.03059 -0.10518 -0.05562 D56 D57 D58 D59 D60 1 -0.05357 -0.00401 -0.05694 -0.00738 -0.02734 D61 D62 D63 D64 D65 1 0.02222 0.01010 -0.02877 -0.21973 0.04095 D66 D67 D68 D69 D70 1 0.00208 -0.18887 0.21985 0.18098 -0.00997 D71 D72 D73 D74 D75 1 -0.01147 0.00818 0.00962 0.02928 -0.15962 D76 D77 D78 D79 D80 1 -0.13997 -0.02115 -0.03184 -0.01285 -0.02354 D81 D82 D83 D84 D85 1 0.18081 0.17012 -0.01008 -0.01769 0.03103 D86 D87 D88 D89 D90 1 0.02342 0.01967 0.02986 -0.01832 -0.03605 RFO step: Lambda0=1.897735198D-04 Lambda=-9.50135638D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.02721017 RMS(Int)= 0.00059958 Iteration 2 RMS(Cart)= 0.00067019 RMS(Int)= 0.00018763 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00018763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87100 0.00045 0.00000 -0.00526 -0.00538 2.86562 R2 2.94517 0.00004 0.00000 0.00127 0.00128 2.94645 R3 2.03967 -0.00054 0.00000 -0.00061 -0.00061 2.03906 R4 2.05024 0.00006 0.00000 0.00027 0.00027 2.05051 R5 4.28612 0.00340 0.00000 0.04883 0.04877 4.33489 R6 2.03035 -0.00014 0.00000 -0.00123 -0.00123 2.02913 R7 2.56943 0.00398 0.00000 0.02299 0.02289 2.59232 R8 4.66118 0.00290 0.00000 0.05960 0.05959 4.72077 R9 2.87551 -0.00082 0.00000 -0.00491 -0.00478 2.87073 R10 4.35907 0.00171 0.00000 -0.05148 -0.05137 4.30770 R11 2.02947 -0.00006 0.00000 0.00012 0.00012 2.02959 R12 2.57287 0.00042 0.00000 0.02198 0.02196 2.59483 R13 4.73492 0.00138 0.00000 0.03207 0.03199 4.76691 R14 2.04122 -0.00003 0.00000 -0.00062 -0.00062 2.04059 R15 2.05072 -0.00011 0.00000 -0.00035 -0.00035 2.05036 R16 2.57954 -0.00079 0.00000 0.00359 0.00372 2.58326 R17 2.80633 -0.00031 0.00000 -0.00681 -0.00691 2.79942 R18 2.01041 -0.00221 0.00000 -0.00183 -0.00177 2.00864 R19 2.80157 -0.00036 0.00000 0.00317 0.00327 2.80484 R20 2.00586 0.00011 0.00000 0.00432 0.00450 2.01036 R21 2.02709 0.00022 0.00000 -0.00036 -0.00036 2.02672 R22 2.65525 -0.00063 0.00000 -0.01022 -0.01035 2.64490 R23 2.02712 0.00037 0.00000 0.00031 0.00031 2.02743 R24 2.63600 0.00025 0.00000 -0.00236 -0.00231 2.63369 R25 2.25032 0.00027 0.00000 0.00034 0.00034 2.25066 R26 2.63479 -0.00051 0.00000 0.00189 0.00183 2.63662 R27 2.25025 0.00035 0.00000 0.00076 0.00076 2.25101 A1 1.96594 0.00031 0.00000 0.00586 0.00558 1.97152 A2 1.93803 0.00014 0.00000 0.00240 0.00256 1.94059 A3 1.85174 0.00001 0.00000 -0.00269 -0.00268 1.84906 A4 1.95768 -0.00061 0.00000 -0.00767 -0.00766 1.95002 A5 1.89131 0.00023 0.00000 0.00262 0.00278 1.89409 A6 1.85162 -0.00005 0.00000 -0.00060 -0.00065 1.85097 A7 1.68249 0.00033 0.00000 0.01470 0.01459 1.69708 A8 2.02049 0.00040 0.00000 0.00317 0.00319 2.02369 A9 2.09979 -0.00061 0.00000 -0.00327 -0.00308 2.09671 A10 2.11640 -0.00054 0.00000 0.00630 0.00620 2.12259 A11 1.73834 -0.00065 0.00000 -0.00437 -0.00438 1.73396 A12 1.63915 0.00036 0.00000 -0.01289 -0.01294 1.62621 A13 2.09458 0.00018 0.00000 0.00122 0.00106 2.09564 A14 1.44830 -0.00043 0.00000 -0.00853 -0.00841 1.43989 A15 1.49415 0.00108 0.00000 -0.00019 -0.00037 1.49378 A16 1.69151 0.00012 0.00000 0.03094 0.03111 1.72262 A17 2.02103 -0.00010 0.00000 0.00823 0.00827 2.02930 A18 2.09308 0.00085 0.00000 -0.00600 -0.00597 2.08711 A19 2.12079 0.00005 0.00000 0.03101 0.03069 2.15148 A20 1.73068 -0.00035 0.00000 -0.01317 -0.01324 1.71744 A21 1.62494 0.00030 0.00000 -0.00891 -0.00905 1.61589 A22 2.10577 -0.00077 0.00000 -0.00547 -0.00562 2.10014 A23 1.45819 -0.00007 0.00000 -0.00963 -0.00984 1.44836 A24 1.47231 -0.00023 0.00000 -0.01377 -0.01332 1.45899 A25 1.97686 -0.00029 0.00000 -0.00402 -0.00401 1.97285 A26 1.94917 -0.00007 0.00000 0.00138 0.00142 1.95059 A27 1.89119 0.00035 0.00000 -0.00036 -0.00041 1.89079 A28 1.93976 0.00034 0.00000 0.00033 0.00027 1.94003 A29 1.84526 -0.00030 0.00000 0.00339 0.00344 1.84870 A30 1.85359 -0.00003 0.00000 -0.00039 -0.00040 1.85320 A31 1.89656 -0.00125 0.00000 -0.01633 -0.01635 1.88021 A32 1.72538 -0.00050 0.00000 0.00010 0.00028 1.72567 A33 1.88318 0.00039 0.00000 0.00501 0.00463 1.88780 A34 2.20068 0.00112 0.00000 0.01064 0.01097 2.21165 A35 2.09597 -0.00095 0.00000 -0.01325 -0.01320 2.08277 A36 1.85751 0.00103 0.00000 0.01552 0.01510 1.87261 A37 1.72544 -0.00184 0.00000 -0.05034 -0.05020 1.67524 A38 1.89124 -0.00016 0.00000 -0.00637 -0.00654 1.88470 A39 2.22112 -0.00078 0.00000 -0.00688 -0.00705 2.21408 A40 2.08219 0.00133 0.00000 0.00710 0.00728 2.08947 A41 2.11147 -0.00144 0.00000 -0.02693 -0.02712 2.08434 A42 2.08201 0.00012 0.00000 0.00634 0.00620 2.08821 A43 2.07950 0.00108 0.00000 0.01480 0.01428 2.09378 A44 2.08878 -0.00084 0.00000 -0.01076 -0.01080 2.07799 A45 2.09085 0.00142 0.00000 0.01831 0.01809 2.10893 A46 2.09198 -0.00080 0.00000 -0.01107 -0.01110 2.08088 A47 1.86129 0.00001 0.00000 0.00234 0.00196 1.86326 A48 2.28674 0.00035 0.00000 -0.00253 -0.00250 2.28424 A49 2.13433 -0.00032 0.00000 0.00121 0.00124 2.13557 A50 1.86438 -0.00014 0.00000 -0.00111 -0.00170 1.86269 A51 2.28474 0.00022 0.00000 0.00155 0.00182 2.28656 A52 2.13386 -0.00010 0.00000 -0.00060 -0.00033 2.13354 A53 1.92448 -0.00011 0.00000 -0.00071 -0.00136 1.92312 D1 -1.19573 0.00022 0.00000 0.02681 0.02691 -1.16882 D2 -3.00938 0.00069 0.00000 0.02331 0.02339 -2.98599 D3 0.52075 0.00073 0.00000 0.01993 0.01991 0.54066 D4 -1.30388 0.00010 0.00000 0.01794 0.01813 -1.28574 D5 1.01663 -0.00025 0.00000 0.02309 0.02312 1.03975 D6 -0.79702 0.00023 0.00000 0.01959 0.01961 -0.77741 D7 2.73311 0.00026 0.00000 0.01622 0.01613 2.74924 D8 0.90848 -0.00037 0.00000 0.01423 0.01435 0.92283 D9 3.02095 -0.00023 0.00000 0.02207 0.02213 3.04308 D10 1.20730 0.00024 0.00000 0.01857 0.01861 1.22591 D11 -1.54575 0.00027 0.00000 0.01519 0.01513 -1.53062 D12 2.91281 -0.00035 0.00000 0.01320 0.01335 2.92616 D13 0.01145 -0.00063 0.00000 -0.01215 -0.01209 -0.00064 D14 2.21749 -0.00046 0.00000 -0.01383 -0.01380 2.20369 D15 -2.03005 -0.00031 0.00000 -0.01375 -0.01372 -2.04377 D16 -2.19038 -0.00057 0.00000 -0.01390 -0.01381 -2.20419 D17 0.01566 -0.00040 0.00000 -0.01558 -0.01552 0.00014 D18 2.05131 -0.00026 0.00000 -0.01549 -0.01544 2.03587 D19 2.05460 -0.00030 0.00000 -0.01036 -0.01033 2.04428 D20 -2.02255 -0.00012 0.00000 -0.01204 -0.01203 -2.03458 D21 0.01311 0.00002 0.00000 -0.01196 -0.01195 0.00115 D22 1.13203 -0.00040 0.00000 0.00847 0.00826 1.14029 D23 -0.82958 -0.00024 0.00000 0.00794 0.00805 -0.82153 D24 -3.09943 -0.00005 0.00000 0.01448 0.01427 -3.08517 D25 1.22214 0.00012 0.00000 0.01395 0.01405 1.23619 D26 -0.98175 0.00010 0.00000 0.01185 0.01158 -0.97017 D27 -2.94336 0.00027 0.00000 0.01132 0.01136 -2.93200 D28 -0.56480 -0.00033 0.00000 -0.00369 -0.00367 -0.56847 D29 2.73987 0.00132 0.00000 0.02195 0.02227 2.76214 D30 1.17624 0.00017 0.00000 0.00516 0.00509 1.18133 D31 -1.80227 0.00182 0.00000 0.03081 0.03102 -1.77125 D32 2.98177 -0.00033 0.00000 -0.00758 -0.00771 2.97406 D33 0.00325 0.00131 0.00000 0.01806 0.01823 0.02148 D34 1.59793 -0.00045 0.00000 0.00274 0.00257 1.60050 D35 -1.38059 0.00120 0.00000 0.02838 0.02851 -1.35208 D36 1.16781 0.00024 0.00000 0.00342 0.00323 1.17104 D37 -1.04321 0.00028 0.00000 0.00452 0.00430 -1.03891 D38 -3.04710 0.00031 0.00000 0.00294 0.00272 -3.04439 D39 2.97762 -0.00012 0.00000 0.00675 0.00695 2.98457 D40 0.76661 -0.00008 0.00000 0.00785 0.00802 0.77463 D41 -1.23729 -0.00005 0.00000 0.00627 0.00643 -1.23085 D42 -0.53611 -0.00035 0.00000 -0.00342 -0.00339 -0.53950 D43 -2.74712 -0.00031 0.00000 -0.00232 -0.00233 -2.74945 D44 1.53217 -0.00028 0.00000 -0.00390 -0.00391 1.52826 D45 1.25632 0.00001 0.00000 -0.00439 -0.00420 1.25211 D46 -0.95470 0.00006 0.00000 -0.00329 -0.00314 -0.95784 D47 -2.95859 0.00009 0.00000 -0.00488 -0.00472 -2.96331 D48 -1.07925 -0.00024 0.00000 0.02900 0.02939 -1.04986 D49 0.87953 -0.00082 0.00000 0.00736 0.00732 0.88684 D50 -3.13209 -0.00009 0.00000 0.01579 0.01623 -3.11586 D51 -1.17331 -0.00067 0.00000 -0.00585 -0.00585 -1.17916 D52 1.02653 0.00069 0.00000 0.02554 0.02592 1.05245 D53 2.98531 0.00012 0.00000 0.00390 0.00384 2.98915 D54 -2.73570 -0.00110 0.00000 -0.02271 -0.02233 -2.75803 D55 0.56021 0.00058 0.00000 0.01950 0.01953 0.57974 D56 1.80551 -0.00155 0.00000 -0.05251 -0.05221 1.75330 D57 -1.18176 0.00013 0.00000 -0.01030 -0.01035 -1.19211 D58 0.01552 -0.00117 0.00000 -0.03045 -0.03014 -0.01462 D59 -2.97176 0.00050 0.00000 0.01175 0.01172 -2.96004 D60 1.39535 -0.00123 0.00000 -0.04924 -0.04878 1.34657 D61 -1.59193 0.00044 0.00000 -0.00704 -0.00692 -1.59885 D62 -0.02305 -0.00007 0.00000 -0.02547 -0.02562 -0.04867 D63 -1.86417 0.00162 0.00000 0.02714 0.02713 -1.83704 D64 1.72764 0.00029 0.00000 0.03988 0.03982 1.76746 D65 1.83141 -0.00101 0.00000 -0.03021 -0.03037 1.80104 D66 -0.00971 0.00068 0.00000 0.02240 0.02237 0.01267 D67 -2.70108 -0.00065 0.00000 0.03514 0.03506 -2.66602 D68 -1.78933 -0.00012 0.00000 -0.02914 -0.02926 -1.81858 D69 2.65274 0.00157 0.00000 0.02347 0.02349 2.67623 D70 -0.03864 0.00025 0.00000 0.03621 0.03618 -0.00246 D71 1.97036 -0.00247 0.00000 -0.06925 -0.06932 1.90105 D72 -1.14981 -0.00126 0.00000 -0.06004 -0.06009 -1.20991 D73 -0.00181 -0.00102 0.00000 -0.05295 -0.05294 -0.05476 D74 -3.12199 0.00019 0.00000 -0.04375 -0.04372 3.11748 D75 -2.69827 -0.00250 0.00000 -0.06130 -0.06133 -2.75961 D76 0.46473 -0.00129 0.00000 -0.05209 -0.05211 0.41263 D77 -1.91405 -0.00042 0.00000 0.02162 0.02141 -1.89265 D78 1.18364 0.00069 0.00000 0.04889 0.04870 1.23233 D79 0.01784 -0.00010 0.00000 0.01592 0.01603 0.03387 D80 3.11553 0.00102 0.00000 0.04318 0.04332 -3.12434 D81 2.75103 0.00051 0.00000 0.00052 0.00044 2.75146 D82 -0.43447 0.00163 0.00000 0.02778 0.02773 -0.40674 D83 0.00460 0.00007 0.00000 -0.01484 -0.01486 -0.01026 D84 2.98301 -0.00138 0.00000 -0.03773 -0.03762 2.94540 D85 -2.98552 0.00193 0.00000 0.03030 0.03092 -2.95460 D86 -0.00711 0.00049 0.00000 0.00741 0.00817 0.00105 D87 -0.01917 -0.00057 0.00000 -0.05069 -0.05072 -0.06988 D88 -3.12158 -0.00158 0.00000 -0.07490 -0.07503 3.08658 D89 0.01345 0.00097 0.00000 0.06401 0.06395 0.07740 D90 3.13590 -0.00011 0.00000 0.05581 0.05576 -3.09153 Item Value Threshold Converged? Maximum Force 0.003984 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.106550 0.001800 NO RMS Displacement 0.027147 0.001200 NO Predicted change in Energy=-2.382117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007018 -0.616382 0.246193 2 6 0 -0.160815 0.216312 1.502369 3 6 0 2.443100 0.091616 0.642134 4 6 0 1.485786 -0.688182 -0.242856 5 1 0 -0.421038 -1.599139 0.369672 6 1 0 -0.585500 -0.124944 -0.518542 7 1 0 1.816186 -1.708292 -0.370363 8 1 0 1.543847 -0.226793 -1.223155 9 6 0 0.987488 -1.170424 2.923800 10 6 0 2.294185 -1.188133 2.522656 11 1 0 3.490073 -0.042363 0.443638 12 1 0 -1.128786 0.178088 1.965562 13 6 0 1.999499 1.214533 1.296157 14 1 0 2.709113 1.950897 1.619370 15 6 0 0.674082 1.278237 1.741294 16 1 0 0.381681 2.069251 2.404503 17 6 0 2.548834 -2.485261 1.847654 18 6 0 0.367890 -2.458934 2.536046 19 8 0 1.339744 -3.178378 1.839916 20 8 0 3.541396 -2.929531 1.361933 21 8 0 -0.733989 -2.878643 2.705226 22 1 0 0.579679 -0.620292 3.736734 23 1 0 3.103247 -0.653409 2.959968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516419 0.000000 3 C 2.567592 2.745164 0.000000 4 C 1.559192 2.564218 1.519126 0.000000 5 H 1.079022 2.155593 3.337090 2.200230 0.000000 6 H 1.085084 2.093059 3.250614 2.164132 1.728937 7 H 2.201249 3.334630 2.158203 1.079836 2.358969 8 H 2.161621 3.245103 2.095076 1.085005 2.877708 9 C 2.904800 2.293927 2.986227 3.241693 2.948102 10 C 3.277243 3.006739 2.279539 2.924298 3.489513 11 H 3.535556 3.810093 1.074013 2.214842 4.210203 12 H 2.208498 1.073767 3.810159 3.530371 2.491246 13 C 2.902526 2.388708 1.373124 2.500557 3.825457 14 H 3.972134 3.355437 2.117233 3.453860 4.895134 15 C 2.503974 1.371796 2.397008 2.909041 3.370449 16 H 3.465732 2.131087 3.356550 3.978818 4.271063 17 C 3.538109 3.841864 2.846885 2.954623 3.433625 18 C 2.961192 2.916327 3.794563 3.479591 2.460657 19 O 3.298475 3.726867 3.653073 3.249669 2.784953 20 O 4.368909 4.860290 3.294191 3.438681 4.295976 21 O 3.422537 3.369591 4.813801 4.291470 2.681396 22 H 3.537207 2.498124 3.681806 4.082007 3.646461 23 H 4.117352 3.679010 2.522540 3.588241 4.474888 6 7 8 9 10 6 H 0.000000 7 H 2.880459 0.000000 8 H 2.245211 1.730971 0.000000 9 C 3.926454 3.439121 4.289197 0.000000 10 C 4.321093 2.978020 3.939325 1.367000 0.000000 11 H 4.188426 2.497962 2.569049 3.699549 2.658054 12 H 2.560813 4.205690 4.180288 2.686134 3.727418 13 C 3.430679 3.369540 2.938022 3.059642 2.713659 14 H 4.442326 4.259814 3.765650 3.795810 3.292659 15 C 2.943183 3.831821 3.436504 2.737240 3.052580 16 H 3.780757 4.901786 4.447735 3.336490 3.779178 17 C 4.581924 2.461717 3.942150 2.307529 1.484255 18 C 3.960679 3.332902 4.527352 1.481389 2.307754 19 O 4.311885 2.696940 4.258628 2.308846 2.310448 20 O 5.332276 2.732878 4.240009 3.472223 2.436243 21 O 4.242357 4.163215 5.258614 2.435009 3.472894 22 H 4.439638 4.425035 5.068033 1.062928 2.176226 23 H 5.097663 3.722957 4.484668 2.178314 1.063839 11 12 13 14 15 11 H 0.000000 12 H 4.868132 0.000000 13 C 2.128001 3.362810 0.000000 14 H 2.442402 4.241717 1.072496 0.000000 15 C 3.370119 2.123902 1.399620 2.146785 0.000000 16 H 4.238632 2.459813 2.139231 2.459142 1.072869 17 C 2.970681 4.542270 3.780793 4.444918 4.205939 18 C 4.468335 3.085349 4.206404 5.076242 3.832993 19 O 4.050691 4.168368 4.475335 5.313499 4.507133 20 O 3.030122 5.642009 4.422108 4.957575 5.105949 21 O 5.567941 3.169633 5.119719 6.029800 4.493494 22 H 4.432705 2.587144 3.367326 3.953319 2.755922 23 H 2.618191 4.426097 2.734179 2.955496 3.334257 16 17 18 19 20 16 H 0.000000 17 C 5.074467 0.000000 18 C 4.530117 2.287158 0.000000 19 O 5.364164 1.393690 1.395240 0.000000 20 O 6.004879 1.191000 3.416305 2.266642 0.000000 21 O 5.081025 3.415714 1.191182 2.266929 4.481734 22 H 3.007937 3.305193 2.206154 3.274053 4.443426 23 H 3.889517 2.213662 3.304816 3.277184 2.815390 21 22 23 21 O 0.000000 22 H 2.808894 0.000000 23 H 4.443078 2.640617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.001049 0.822397 1.418276 2 6 0 -1.444829 1.358830 0.071121 3 6 0 -1.349144 -1.383496 0.151235 4 6 0 -0.945922 -0.735133 1.464544 5 1 0 -0.065837 1.264493 1.725225 6 1 0 -1.742767 1.162483 2.133541 7 1 0 0.018022 -1.091936 1.795524 8 1 0 -1.664972 -1.080392 2.200070 9 6 0 0.388968 0.680256 -1.128391 10 6 0 0.403085 -0.686670 -1.129555 11 1 0 -1.188013 -2.442596 0.074765 12 1 0 -1.358189 2.420596 -0.063506 13 6 0 -2.268173 -0.761763 -0.657656 14 1 0 -2.814503 -1.340748 -1.376369 15 6 0 -2.314990 0.636268 -0.705118 16 1 0 -2.901891 1.115247 -1.464837 17 6 0 1.465629 -1.134815 -0.195115 18 6 0 1.450619 1.152249 -0.209353 19 8 0 2.018834 0.014986 0.365504 20 8 0 1.834430 -2.228383 0.099124 21 8 0 1.803898 2.253193 0.077060 22 1 0 0.065037 1.313118 -1.918562 23 1 0 0.090671 -1.327375 -1.919270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1999494 0.8882090 0.6782938 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5109370473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603006208 A.U. after 14 cycles Convg = 0.7697D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172888 -0.000276518 -0.000268385 2 6 0.004528758 0.005858948 0.001520506 3 6 -0.005678217 0.006474831 0.003620491 4 6 0.001101305 -0.001073450 0.000253219 5 1 -0.000026120 -0.000475244 0.000422043 6 1 0.000219921 0.000098417 -0.000242507 7 1 -0.000613083 -0.000159567 0.000129162 8 1 0.000355344 -0.000078184 0.000085083 9 6 0.000527551 -0.001827277 0.006665523 10 6 0.000657815 -0.002885523 0.001194494 11 1 -0.000252457 0.000350449 -0.000133683 12 1 0.000110806 -0.000145195 0.000572515 13 6 0.005013096 -0.003403047 -0.007749977 14 1 -0.000222907 -0.000186179 0.002867352 15 6 -0.004976131 -0.002715651 -0.006298517 16 1 -0.000326151 -0.001843668 0.001922742 17 6 0.000811687 0.000426452 0.000695622 18 6 -0.001327269 0.002052021 -0.003117285 19 8 -0.000309218 0.000533750 -0.001764065 20 8 0.000134539 -0.000474103 0.000116095 21 8 0.000519914 -0.000759707 0.000824077 22 1 0.000115247 0.000277799 -0.000129445 23 1 -0.000537320 0.000230646 -0.001185061 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749977 RMS 0.002452862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006383241 RMS 0.000915918 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 26 27 28 Eigenvalues --- -0.09232 -0.00446 0.00030 0.00097 0.00294 Eigenvalues --- 0.00502 0.01161 0.01208 0.01367 0.01722 Eigenvalues --- 0.01894 0.02039 0.02226 0.02320 0.02449 Eigenvalues --- 0.02814 0.03241 0.03302 0.03614 0.04074 Eigenvalues --- 0.04249 0.04419 0.04831 0.04876 0.05043 Eigenvalues --- 0.05265 0.05683 0.07172 0.07272 0.07612 Eigenvalues --- 0.08078 0.08372 0.08732 0.10917 0.11682 Eigenvalues --- 0.13869 0.16441 0.16576 0.17987 0.20199 Eigenvalues --- 0.22828 0.22965 0.25045 0.26999 0.27744 Eigenvalues --- 0.28879 0.30304 0.30648 0.32912 0.33425 Eigenvalues --- 0.35145 0.35515 0.36586 0.36998 0.37795 Eigenvalues --- 0.37850 0.37908 0.38096 0.38307 0.38380 Eigenvalues --- 0.63705 1.03193 1.042441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00242 -0.00035 0.00136 -0.00339 0.46466 R6 R7 R8 R9 R10 1 0.00016 -0.09555 0.13128 0.00080 0.52631 R11 R12 R13 R14 R15 1 0.00421 -0.10782 0.10561 0.00053 -0.00284 R16 R17 R18 R19 R20 1 -0.09576 0.00462 -0.04185 0.01435 -0.06142 R21 R22 R23 R24 R25 1 0.00090 0.19871 0.00071 -0.01094 -0.00209 R26 R27 A1 A2 A3 1 -0.00131 -0.00179 0.01113 0.01308 -0.02814 A4 A5 A6 A7 A8 1 0.01144 -0.00952 -0.00191 -0.03019 -0.00132 A9 A10 A11 A12 A13 1 0.04327 -0.05276 -0.05474 0.00763 -0.01192 A14 A15 A16 A17 A18 1 -0.02477 -0.00692 -0.04782 -0.00742 0.04558 A19 A20 A21 A22 A23 1 -0.07311 0.00642 -0.00272 -0.02106 0.01838 A24 A25 A26 A27 A28 1 0.00024 -0.00160 0.00678 -0.01099 0.01636 A29 A30 A31 A32 A33 1 -0.00908 -0.00351 -0.03576 0.03510 0.01158 A34 A35 A36 A37 A38 1 0.03883 0.02793 -0.00672 0.03198 0.00452 A39 A40 A41 A42 A43 1 0.07371 0.00584 0.04076 -0.01183 -0.03753 A44 A45 A46 A47 A48 1 -0.02047 0.03793 -0.01959 0.00597 -0.01389 A49 A50 A51 A52 A53 1 0.00780 0.00348 -0.00719 0.00317 -0.02444 D1 D2 D3 D4 D5 1 -0.05977 0.01911 -0.05999 -0.04425 -0.02484 D6 D7 D8 D9 D10 1 0.05404 -0.02505 -0.00932 -0.03637 0.04251 D11 D12 D13 D14 D15 1 -0.03658 -0.02085 0.00301 0.02943 0.02228 D16 D17 D18 D19 D20 1 -0.03299 -0.00657 -0.01371 -0.03138 -0.00496 D21 D22 D23 D24 D25 1 -0.01211 0.01136 -0.00493 -0.01029 -0.02658 D26 D27 D28 D29 D30 1 -0.02981 -0.04610 0.07662 0.09184 0.05293 D31 D32 D33 D34 D35 1 0.06816 -0.00876 0.00646 0.02214 0.03736 D36 D37 D38 D39 D40 1 0.02649 0.00525 0.00639 0.00567 -0.01557 D41 D42 D43 D44 D45 1 -0.01443 0.04744 0.02621 0.02735 0.03093 D46 D47 D48 D49 D50 1 0.00970 0.01084 -0.02459 -0.00935 -0.00651 D51 D52 D53 D54 D55 1 0.00873 0.01462 0.02986 -0.10726 -0.05349 D56 D57 D58 D59 D60 1 -0.05750 -0.00373 -0.05993 -0.00617 -0.03301 D61 D62 D63 D64 D65 1 0.02076 0.01044 -0.02449 -0.21426 0.03976 D66 D67 D68 D69 D70 1 0.00482 -0.18495 0.21896 0.18402 -0.00575 D71 D72 D73 D74 D75 1 -0.01714 0.00333 0.00388 0.02434 -0.16377 D76 D77 D78 D79 D80 1 -0.14331 -0.01800 -0.02651 -0.01187 -0.02038 D81 D82 D83 D84 D85 1 0.18320 0.17469 -0.01155 -0.02020 0.03360 D86 D87 D88 D89 D90 1 0.02495 0.01593 0.02380 -0.01333 -0.03181 RFO step: Lambda0=1.847535201D-04 Lambda=-6.96590401D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.199 Iteration 1 RMS(Cart)= 0.02196891 RMS(Int)= 0.00054331 Iteration 2 RMS(Cart)= 0.00059284 RMS(Int)= 0.00022865 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00022865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 0.00006 0.00000 0.00620 0.00618 2.87180 R2 2.94645 -0.00092 0.00000 0.00091 0.00072 2.94716 R3 2.03906 0.00049 0.00000 0.00046 0.00046 2.03952 R4 2.05051 0.00010 0.00000 -0.00020 -0.00020 2.05031 R5 4.33489 0.00035 0.00000 -0.02312 -0.02296 4.31194 R6 2.02913 0.00015 0.00000 0.00098 0.00098 2.03011 R7 2.59232 -0.00638 0.00000 -0.00799 -0.00789 2.58443 R8 4.72077 0.00128 0.00000 0.05262 0.05240 4.77317 R9 2.87073 -0.00044 0.00000 -0.00523 -0.00536 2.86538 R10 4.30770 0.00107 0.00000 -0.01448 -0.01451 4.29319 R11 2.02959 -0.00027 0.00000 -0.00088 -0.00088 2.02871 R12 2.59483 -0.00606 0.00000 -0.01496 -0.01505 2.57978 R13 4.76691 0.00062 0.00000 -0.00538 -0.00529 4.76162 R14 2.04059 -0.00005 0.00000 -0.00086 -0.00086 2.03973 R15 2.05036 -0.00009 0.00000 -0.00041 -0.00041 2.04995 R16 2.58326 -0.00065 0.00000 0.00277 0.00302 2.58628 R17 2.79942 -0.00015 0.00000 0.00435 0.00459 2.80401 R18 2.00864 -0.00057 0.00000 -0.00068 -0.00042 2.00822 R19 2.80484 -0.00032 0.00000 -0.01156 -0.01176 2.79308 R20 2.01036 -0.00095 0.00000 0.00253 0.00253 2.01289 R21 2.02672 0.00059 0.00000 0.00044 0.00044 2.02717 R22 2.64490 0.00192 0.00000 -0.00524 -0.00523 2.63967 R23 2.02743 -0.00008 0.00000 -0.00071 -0.00071 2.02672 R24 2.63369 0.00038 0.00000 0.00473 0.00454 2.63823 R25 2.25066 0.00024 0.00000 0.00085 0.00085 2.25152 R26 2.63662 0.00068 0.00000 0.00118 0.00125 2.63787 R27 2.25101 -0.00010 0.00000 0.00009 0.00009 2.25110 A1 1.97152 -0.00036 0.00000 -0.00310 -0.00317 1.96835 A2 1.94059 -0.00008 0.00000 -0.00145 -0.00146 1.93913 A3 1.84906 0.00029 0.00000 0.00681 0.00686 1.85592 A4 1.95002 0.00040 0.00000 0.00188 0.00195 1.95197 A5 1.89409 -0.00030 0.00000 -0.00508 -0.00510 1.88899 A6 1.85097 0.00007 0.00000 0.00135 0.00134 1.85231 A7 1.69708 -0.00008 0.00000 0.01904 0.01927 1.71635 A8 2.02369 0.00011 0.00000 0.00250 0.00229 2.02597 A9 2.09671 -0.00050 0.00000 -0.01385 -0.01389 2.08281 A10 2.12259 -0.00029 0.00000 0.01571 0.01562 2.13821 A11 1.73396 -0.00061 0.00000 0.00138 0.00141 1.73537 A12 1.62621 0.00075 0.00000 0.00242 0.00238 1.62859 A13 2.09564 0.00035 0.00000 0.00240 0.00230 2.09793 A14 1.43989 -0.00032 0.00000 0.00598 0.00600 1.44589 A15 1.49378 0.00082 0.00000 0.00306 0.00326 1.49704 A16 1.72262 -0.00052 0.00000 -0.01068 -0.01071 1.71191 A17 2.02930 -0.00041 0.00000 -0.00823 -0.00862 2.02068 A18 2.08711 0.00066 0.00000 0.01600 0.01623 2.10334 A19 2.15148 -0.00083 0.00000 -0.01220 -0.01252 2.13896 A20 1.71744 -0.00029 0.00000 -0.01653 -0.01653 1.70091 A21 1.61589 0.00088 0.00000 0.00882 0.00862 1.62450 A22 2.10014 -0.00028 0.00000 -0.00058 -0.00060 2.09955 A23 1.44836 -0.00003 0.00000 -0.02205 -0.02213 1.42623 A24 1.45899 0.00076 0.00000 0.01414 0.01405 1.47303 A25 1.97285 -0.00043 0.00000 -0.00539 -0.00558 1.96727 A26 1.95059 -0.00006 0.00000 -0.00088 -0.00088 1.94971 A27 1.89079 0.00013 0.00000 0.00369 0.00379 1.89457 A28 1.94003 0.00051 0.00000 0.00659 0.00669 1.94672 A29 1.84870 -0.00010 0.00000 -0.00571 -0.00569 1.84301 A30 1.85320 -0.00005 0.00000 0.00184 0.00182 1.85502 A31 1.88021 -0.00062 0.00000 -0.00727 -0.00803 1.87217 A32 1.72567 -0.00132 0.00000 -0.04242 -0.04256 1.68311 A33 1.88780 0.00014 0.00000 -0.01139 -0.01195 1.87585 A34 2.21165 -0.00046 0.00000 0.01026 0.01039 2.22204 A35 2.08277 0.00090 0.00000 0.00297 0.00334 2.08611 A36 1.87261 -0.00008 0.00000 0.00576 0.00569 1.87830 A37 1.67524 -0.00051 0.00000 0.00857 0.00857 1.68381 A38 1.88470 0.00060 0.00000 0.01298 0.01266 1.89736 A39 2.21408 -0.00072 0.00000 -0.01280 -0.01261 2.20147 A40 2.08947 0.00037 0.00000 -0.00863 -0.00870 2.08077 A41 2.08434 0.00163 0.00000 0.02701 0.02690 2.11124 A42 2.08821 -0.00085 0.00000 -0.01415 -0.01424 2.07398 A43 2.09378 -0.00094 0.00000 -0.01475 -0.01465 2.07914 A44 2.07799 0.00130 0.00000 0.01219 0.01190 2.08988 A45 2.10893 -0.00211 0.00000 -0.03779 -0.03801 2.07093 A46 2.08088 0.00061 0.00000 0.01681 0.01604 2.09692 A47 1.86326 -0.00055 0.00000 -0.00747 -0.00830 1.85496 A48 2.28424 0.00061 0.00000 0.00707 0.00747 2.29171 A49 2.13557 -0.00007 0.00000 0.00025 0.00064 2.13621 A50 1.86269 -0.00041 0.00000 0.00162 0.00137 1.86406 A51 2.28656 0.00064 0.00000 -0.00204 -0.00205 2.28451 A52 2.13354 -0.00022 0.00000 0.00107 0.00106 2.13460 A53 1.92312 0.00020 0.00000 -0.00047 -0.00128 1.92183 D1 -1.16882 -0.00074 0.00000 0.01433 0.01442 -1.15440 D2 -2.98599 -0.00003 0.00000 0.00196 0.00181 -2.98418 D3 0.54066 0.00000 0.00000 0.02576 0.02564 0.56631 D4 -1.28574 -0.00054 0.00000 0.02044 0.02036 -1.26539 D5 1.03975 -0.00056 0.00000 0.01321 0.01335 1.05310 D6 -0.77741 0.00015 0.00000 0.00084 0.00073 -0.77668 D7 2.74924 0.00017 0.00000 0.02465 0.02457 2.77381 D8 0.92283 -0.00036 0.00000 0.01933 0.01928 0.94211 D9 3.04308 -0.00035 0.00000 0.01790 0.01804 3.06113 D10 1.22591 0.00035 0.00000 0.00553 0.00543 1.23135 D11 -1.53062 0.00038 0.00000 0.02934 0.02927 -1.50135 D12 2.92616 -0.00016 0.00000 0.02401 0.02398 2.95014 D13 -0.00064 -0.00018 0.00000 -0.02281 -0.02285 -0.02350 D14 2.20369 0.00012 0.00000 -0.01897 -0.01903 2.18466 D15 -2.04377 0.00010 0.00000 -0.01497 -0.01499 -2.05875 D16 -2.20419 -0.00010 0.00000 -0.01990 -0.01992 -2.22412 D17 0.00014 0.00020 0.00000 -0.01606 -0.01610 -0.01596 D18 2.03587 0.00018 0.00000 -0.01206 -0.01206 2.02381 D19 2.04428 -0.00023 0.00000 -0.01951 -0.01954 2.02474 D20 -2.03458 0.00007 0.00000 -0.01567 -0.01572 -2.05029 D21 0.00115 0.00005 0.00000 -0.01167 -0.01168 -0.01052 D22 1.14029 0.00015 0.00000 -0.03713 -0.03705 1.10324 D23 -0.82153 0.00072 0.00000 -0.00511 -0.00528 -0.82681 D24 -3.08517 0.00011 0.00000 -0.02939 -0.02930 -3.11447 D25 1.23619 0.00068 0.00000 0.00263 0.00247 1.23867 D26 -0.97017 0.00054 0.00000 -0.02615 -0.02616 -0.99634 D27 -2.93200 0.00111 0.00000 0.00587 0.00561 -2.92639 D28 -0.56847 -0.00044 0.00000 -0.02918 -0.02922 -0.59769 D29 2.76214 0.00063 0.00000 0.02235 0.02183 2.78397 D30 1.18133 -0.00016 0.00000 -0.00774 -0.00771 1.17362 D31 -1.77125 0.00091 0.00000 0.04379 0.04334 -1.72791 D32 2.97406 -0.00035 0.00000 -0.00420 -0.00418 2.96988 D33 0.02148 0.00072 0.00000 0.04733 0.04687 0.06835 D34 1.60050 -0.00040 0.00000 -0.01260 -0.01275 1.58776 D35 -1.35208 0.00067 0.00000 0.03893 0.03831 -1.31377 D36 1.17104 0.00066 0.00000 0.01731 0.01709 1.18813 D37 -1.03891 0.00066 0.00000 0.01742 0.01728 -1.02163 D38 -3.04439 0.00052 0.00000 0.01519 0.01503 -3.02935 D39 2.98457 -0.00007 0.00000 -0.00983 -0.00985 2.97472 D40 0.77463 -0.00007 0.00000 -0.00972 -0.00965 0.76497 D41 -1.23085 -0.00021 0.00000 -0.01196 -0.01190 -1.24276 D42 -0.53950 -0.00021 0.00000 0.00957 0.00964 -0.52986 D43 -2.74945 -0.00022 0.00000 0.00968 0.00984 -2.73961 D44 1.52826 -0.00035 0.00000 0.00744 0.00759 1.53585 D45 1.25211 0.00077 0.00000 0.03329 0.03306 1.28517 D46 -0.95784 0.00077 0.00000 0.03340 0.03325 -0.92458 D47 -2.96331 0.00063 0.00000 0.03116 0.03100 -2.93231 D48 -1.04986 -0.00119 0.00000 -0.04371 -0.04376 -1.09362 D49 0.88684 -0.00075 0.00000 -0.02525 -0.02551 0.86133 D50 -3.11586 -0.00056 0.00000 -0.02827 -0.02831 3.13901 D51 -1.17916 -0.00012 0.00000 -0.00980 -0.01006 -1.18922 D52 1.05245 -0.00041 0.00000 -0.02708 -0.02702 1.02543 D53 2.98915 0.00003 0.00000 -0.00862 -0.00876 2.98039 D54 -2.75803 -0.00089 0.00000 -0.02301 -0.02324 -2.78127 D55 0.57974 0.00015 0.00000 -0.01042 -0.01033 0.56941 D56 1.75330 -0.00091 0.00000 -0.01839 -0.01862 1.73468 D57 -1.19211 0.00014 0.00000 -0.00580 -0.00571 -1.19782 D58 -0.01462 -0.00106 0.00000 -0.00429 -0.00440 -0.01902 D59 -2.96004 -0.00001 0.00000 0.00829 0.00852 -2.95152 D60 1.34657 -0.00055 0.00000 -0.02144 -0.02168 1.32488 D61 -1.59885 0.00049 0.00000 -0.00886 -0.00877 -1.60762 D62 -0.04867 0.00050 0.00000 0.03915 0.03910 -0.00957 D63 -1.83704 0.00087 0.00000 0.02216 0.02205 -1.81500 D64 1.76746 0.00011 0.00000 0.04249 0.04247 1.80993 D65 1.80104 -0.00121 0.00000 -0.01702 -0.01705 1.78399 D66 0.01267 -0.00084 0.00000 -0.03402 -0.03410 -0.02143 D67 -2.66602 -0.00159 0.00000 -0.01368 -0.01367 -2.67969 D68 -1.81858 0.00036 0.00000 -0.01320 -0.01331 -1.83190 D69 2.67623 0.00073 0.00000 -0.03020 -0.03037 2.64586 D70 -0.00246 -0.00003 0.00000 -0.00986 -0.00994 -0.01240 D71 1.90105 -0.00063 0.00000 -0.03766 -0.03760 1.86345 D72 -1.20991 -0.00101 0.00000 -0.06251 -0.06236 -1.27227 D73 -0.05476 0.00055 0.00000 -0.00857 -0.00877 -0.06352 D74 3.11748 0.00017 0.00000 -0.03341 -0.03353 3.08395 D75 -2.75961 -0.00046 0.00000 -0.01480 -0.01487 -2.77448 D76 0.41263 -0.00084 0.00000 -0.03964 -0.03963 0.37299 D77 -1.89265 0.00099 0.00000 0.05220 0.05216 -1.84049 D78 1.23233 0.00022 0.00000 0.04183 0.04183 1.27416 D79 0.03387 0.00085 0.00000 0.06472 0.06477 0.09864 D80 -3.12434 0.00008 0.00000 0.05436 0.05444 -3.06989 D81 2.75146 0.00119 0.00000 0.04422 0.04422 2.79568 D82 -0.40674 0.00042 0.00000 0.03385 0.03389 -0.37285 D83 -0.01026 0.00042 0.00000 0.02447 0.02455 0.01429 D84 2.94540 -0.00094 0.00000 -0.03221 -0.03319 2.91221 D85 -2.95460 0.00118 0.00000 0.03238 0.03249 -2.92211 D86 0.00105 -0.00018 0.00000 -0.02430 -0.02525 -0.02420 D87 -0.06988 -0.00050 0.00000 -0.07100 -0.07076 -0.14064 D88 3.08658 0.00018 0.00000 -0.06181 -0.06166 3.02492 D89 0.07740 0.00000 0.00000 0.05120 0.05126 0.12866 D90 -3.09153 0.00036 0.00000 0.07329 0.07334 -3.01819 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.112635 0.001800 NO RMS Displacement 0.022017 0.001200 NO Predicted change in Energy=-1.531593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014077 -0.626837 0.243176 2 6 0 -0.154756 0.198381 1.508074 3 6 0 2.436267 0.102445 0.641832 4 6 0 1.495497 -0.696012 -0.239393 5 1 0 -0.416442 -1.609602 0.359986 6 1 0 -0.570315 -0.131113 -0.524886 7 1 0 1.830520 -1.715533 -0.355148 8 1 0 1.559941 -0.241214 -1.222127 9 6 0 1.000231 -1.151172 2.940285 10 6 0 2.298057 -1.186791 2.507338 11 1 0 3.483858 -0.037230 0.453290 12 1 0 -1.123049 0.159318 1.971728 13 6 0 1.996469 1.219411 1.291930 14 1 0 2.686594 1.963782 1.638904 15 6 0 0.669445 1.267899 1.725348 16 1 0 0.355069 2.028006 2.413567 17 6 0 2.537928 -2.480501 1.834024 18 6 0 0.357126 -2.422545 2.525862 19 8 0 1.302630 -3.128748 1.780312 20 8 0 3.528227 -2.954519 1.371236 21 8 0 -0.737599 -2.845511 2.730085 22 1 0 0.613247 -0.615485 3.772525 23 1 0 3.119699 -0.666590 2.941964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519689 0.000000 3 C 2.560817 2.733674 0.000000 4 C 1.559571 2.564549 1.516291 0.000000 5 H 1.079267 2.157634 3.338935 2.202138 0.000000 6 H 1.084977 2.100995 3.233468 2.160600 1.729914 7 H 2.200617 3.328060 2.160079 1.079381 2.360397 8 H 2.164605 3.253832 2.088155 1.084786 2.877786 9 C 2.919216 2.281779 2.986074 3.250048 2.979104 10 C 3.264436 2.988899 2.271859 2.903360 3.486888 11 H 3.525786 3.795734 1.073548 2.206215 4.206352 12 H 2.213365 1.074287 3.800077 3.532340 2.495212 13 C 2.904892 2.391023 1.365160 2.502951 3.833271 14 H 3.975136 3.347689 2.126356 3.467162 4.902400 15 C 2.493264 1.367620 2.377803 2.898191 3.365022 16 H 3.446022 2.104131 3.343383 3.969766 4.247895 17 C 3.512363 3.812243 2.846623 2.927477 3.414609 18 C 2.924535 2.857826 3.774648 3.453034 2.439324 19 O 3.206667 3.642509 3.608584 3.167746 2.698210 20 O 4.363471 4.850141 3.327076 3.439037 4.288571 21 O 3.416467 3.331410 4.808811 4.292419 2.692208 22 H 3.579865 2.525855 3.693245 4.108568 3.700533 23 H 4.114599 3.677807 2.519742 3.572104 4.478858 6 7 8 9 10 6 H 0.000000 7 H 2.881528 0.000000 8 H 2.244161 1.731612 0.000000 9 C 3.938850 3.444962 4.297321 0.000000 10 C 4.305391 2.948218 3.917632 1.368599 0.000000 11 H 4.171566 2.490743 2.559314 3.687060 2.635665 12 H 2.573508 4.201546 4.190414 2.676528 3.715218 13 C 3.422442 3.369614 2.940146 3.054379 2.712559 14 H 4.435992 4.271588 3.783761 3.773639 3.291086 15 C 2.925370 3.818039 3.428995 2.727159 3.047849 16 H 3.761999 4.884345 4.451892 3.286463 3.757514 17 C 4.554696 2.424475 3.912917 2.314183 1.478032 18 C 3.926559 3.312247 4.500266 1.483819 2.301010 19 O 4.219914 2.614582 4.173572 2.312529 2.300140 20 O 5.325875 2.719871 4.238126 3.479187 2.434936 21 O 4.241553 4.170222 5.261276 2.436190 3.466435 22 H 4.483656 4.441795 5.097338 1.062704 2.183041 23 H 5.091363 3.692318 4.466927 2.174159 1.065178 11 12 13 14 15 11 H 0.000000 12 H 4.854676 0.000000 13 C 2.120092 3.364121 0.000000 14 H 2.458731 4.228503 1.072731 0.000000 15 C 3.352971 2.121954 1.396852 2.135559 0.000000 16 H 4.230509 2.423231 2.146180 2.457689 1.072493 17 C 2.961550 4.515569 3.778411 4.451047 4.189695 18 C 4.445418 3.027209 4.180177 5.045095 3.789162 19 O 4.009517 4.090469 4.430171 5.279130 4.442348 20 O 3.058622 5.629471 4.446826 4.996967 5.111443 21 O 5.557961 3.122927 5.105586 6.003755 4.461997 22 H 4.426297 2.618762 3.381346 3.937477 2.782307 23 H 2.592721 4.429942 2.746135 2.967221 3.350544 16 17 18 19 20 16 H 0.000000 17 C 5.042557 0.000000 18 C 4.451968 2.288646 0.000000 19 O 5.281193 1.396092 1.395903 0.000000 20 O 5.998412 1.191452 3.416437 2.269578 0.000000 21 O 5.004526 3.415441 1.191230 2.268220 4.478351 22 H 2.983533 3.307638 2.210256 3.280343 4.442339 23 H 3.896566 2.203693 3.299747 3.273133 2.805120 21 22 23 21 O 0.000000 22 H 2.807932 0.000000 23 H 4.435238 2.640974 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.981560 0.797822 1.429335 2 6 0 -1.419226 1.350416 0.083028 3 6 0 -1.351723 -1.381888 0.137194 4 6 0 -0.925648 -0.760566 1.453081 5 1 0 -0.048086 1.237929 1.745167 6 1 0 -1.726223 1.121765 2.148857 7 1 0 0.042520 -1.120635 1.766236 8 1 0 -1.636640 -1.120244 2.189207 9 6 0 0.380530 0.681850 -1.150022 10 6 0 0.402755 -0.686383 -1.127489 11 1 0 -1.181675 -2.437662 0.042697 12 1 0 -1.332730 2.413929 -0.041672 13 6 0 -2.268148 -0.757940 -0.659370 14 1 0 -2.818200 -1.304524 -1.400612 15 6 0 -2.305051 0.638305 -0.677627 16 1 0 -2.859250 1.152532 -1.438334 17 6 0 1.463679 -1.128105 -0.198027 18 6 0 1.417877 1.160077 -0.202958 19 8 0 1.959050 0.027787 0.408268 20 8 0 1.868687 -2.215171 0.073662 21 8 0 1.784851 2.262376 0.060284 22 1 0 0.075504 1.308035 -1.952637 23 1 0 0.103165 -1.332586 -1.919494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002681 0.8981332 0.6852123 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7409667607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603221178 A.U. after 13 cycles Convg = 0.5404D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492021 -0.001378277 0.000244652 2 6 0.002326822 0.001549560 -0.004782304 3 6 0.003208912 -0.001488046 0.001765100 4 6 -0.000937825 0.000628313 -0.000021452 5 1 0.000484139 -0.000443699 -0.000417501 6 1 -0.000432385 0.000495462 0.000834558 7 1 -0.000160089 0.000467266 0.000132629 8 1 -0.000558561 -0.000415297 -0.000445100 9 6 -0.000304126 -0.005877491 -0.001677777 10 6 0.005557619 0.002157231 0.007278930 11 1 0.000478116 0.000924868 -0.000632646 12 1 0.000772052 -0.000415051 0.000597021 13 6 -0.001351173 0.002942258 -0.004441122 14 1 0.001397851 -0.001583474 0.000713837 15 6 -0.007377086 0.000017146 0.003208259 16 1 0.002385284 0.001724594 0.000522074 17 6 -0.002479948 0.000293972 -0.002702809 18 6 -0.000918950 0.000064850 0.001420024 19 8 -0.000135617 -0.001312950 0.000443341 20 8 -0.000814514 0.000320775 0.000706789 21 8 0.000157293 -0.000077124 -0.001017929 22 1 0.000175088 0.001444411 -0.000498901 23 1 -0.000980882 -0.000039298 -0.001229672 ------------------------------------------------------------------- Cartesian Forces: Max 0.007377086 RMS 0.002137995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003748456 RMS 0.000740775 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 27 28 29 Eigenvalues --- -0.09216 -0.00586 0.00009 0.00093 0.00312 Eigenvalues --- 0.00675 0.01174 0.01296 0.01420 0.01712 Eigenvalues --- 0.01889 0.02078 0.02265 0.02339 0.02642 Eigenvalues --- 0.02946 0.03241 0.03516 0.03985 0.04105 Eigenvalues --- 0.04385 0.04405 0.04759 0.04929 0.05050 Eigenvalues --- 0.05306 0.05734 0.07180 0.07276 0.07585 Eigenvalues --- 0.08186 0.08375 0.08726 0.11133 0.11683 Eigenvalues --- 0.13833 0.16513 0.16580 0.18072 0.20177 Eigenvalues --- 0.22835 0.22995 0.25029 0.26946 0.27685 Eigenvalues --- 0.28728 0.30172 0.31038 0.33028 0.33351 Eigenvalues --- 0.35138 0.35510 0.36590 0.36999 0.37807 Eigenvalues --- 0.37852 0.37917 0.38101 0.38311 0.38385 Eigenvalues --- 0.63737 1.03195 1.042541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00252 -0.00018 0.00137 -0.00336 0.46332 R6 R7 R8 R9 R10 1 0.00024 -0.09577 0.13543 0.00077 0.52558 R11 R12 R13 R14 R15 1 0.00412 -0.10970 0.10497 0.00059 -0.00290 R16 R17 R18 R19 R20 1 -0.09565 0.00506 -0.04349 0.01387 -0.06140 R21 R22 R23 R24 R25 1 0.00098 0.19782 0.00062 -0.01108 -0.00200 R26 R27 A1 A2 A3 1 -0.00141 -0.00178 0.01059 0.01311 -0.02770 A4 A5 A6 A7 A8 1 0.01179 -0.00961 -0.00199 -0.03164 0.00048 A9 A10 A11 A12 A13 1 0.04277 -0.05159 -0.05446 0.00883 -0.01129 A14 A15 A16 A17 A18 1 -0.02496 -0.00764 -0.04837 -0.00950 0.04737 A19 A20 A21 A22 A23 1 -0.07362 0.00589 -0.00230 -0.02149 0.01773 A24 A25 A26 A27 A28 1 0.00026 -0.00139 0.00630 -0.01063 0.01652 A29 A30 A31 A32 A33 1 -0.00950 -0.00338 -0.03517 0.03428 0.01015 A34 A35 A36 A37 A38 1 0.04054 0.02758 -0.00744 0.03072 0.00632 A39 A40 A41 A42 A43 1 0.07408 0.00716 0.04286 -0.01314 -0.03875 A44 A45 A46 A47 A48 1 -0.01879 0.03418 -0.01836 0.00548 -0.01351 A49 A50 A51 A52 A53 1 0.00780 0.00388 -0.00742 0.00344 -0.02367 D1 D2 D3 D4 D5 1 -0.06044 0.01921 -0.05882 -0.04393 -0.02566 D6 D7 D8 D9 D10 1 0.05399 -0.02404 -0.00916 -0.03702 0.04263 D11 D12 D13 D14 D15 1 -0.03539 -0.02051 0.00291 0.02923 0.02219 D16 D17 D18 D19 D20 1 -0.03283 -0.00651 -0.01355 -0.03122 -0.00490 D21 D22 D23 D24 D25 1 -0.01194 0.01080 -0.00459 -0.01112 -0.02650 D26 D27 D28 D29 D30 1 -0.02989 -0.04527 0.07593 0.09215 0.05180 D31 D32 D33 D34 D35 1 0.06802 -0.00887 0.00736 0.02292 0.03914 D36 D37 D38 D39 D40 1 0.02614 0.00531 0.00654 0.00504 -0.01579 D41 D42 D43 D44 D45 1 -0.01455 0.04776 0.02692 0.02816 0.02983 D46 D47 D48 D49 D50 1 0.00900 0.01024 -0.02718 -0.01029 -0.00798 D51 D52 D53 D54 D55 1 0.00890 0.01349 0.03038 -0.10828 -0.05400 D56 D57 D58 D59 D60 1 -0.05827 -0.00399 -0.06027 -0.00599 -0.03409 D61 D62 D63 D64 D65 1 0.02019 0.00916 -0.02503 -0.21366 0.03763 D66 D67 D68 D69 D70 1 0.00344 -0.18519 0.21821 0.18402 -0.00462 D71 D72 D73 D74 D75 1 -0.01775 0.00184 0.00470 0.02428 -0.16390 D76 D77 D78 D79 D80 1 -0.14432 -0.01570 -0.02566 -0.00968 -0.01964 D81 D82 D83 D84 D85 1 0.18538 0.17543 -0.01100 -0.02018 0.03239 D86 D87 D88 D89 D90 1 0.02321 0.01576 0.02502 -0.01345 -0.03101 RFO step: Lambda0=1.356490099D-04 Lambda=-6.50844043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.104 Iteration 1 RMS(Cart)= 0.02054989 RMS(Int)= 0.00047211 Iteration 2 RMS(Cart)= 0.00052140 RMS(Int)= 0.00021367 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87180 -0.00038 0.00000 -0.00493 -0.00498 2.86681 R2 2.94716 -0.00038 0.00000 -0.00050 -0.00046 2.94670 R3 2.03952 0.00017 0.00000 0.00010 0.00010 2.03962 R4 2.05031 -0.00013 0.00000 -0.00038 -0.00038 2.04993 R5 4.31194 0.00168 0.00000 -0.02472 -0.02460 4.28733 R6 2.03011 -0.00042 0.00000 -0.00009 -0.00009 2.03001 R7 2.58443 0.00040 0.00000 -0.01279 -0.01288 2.57155 R8 4.77317 0.00032 0.00000 0.01088 0.01100 4.78417 R9 2.86538 0.00107 0.00000 0.00800 0.00808 2.87345 R10 4.29319 0.00152 0.00000 -0.00915 -0.00949 4.28370 R11 2.02871 0.00046 0.00000 0.00076 0.00076 2.02947 R12 2.57978 0.00059 0.00000 0.00644 0.00639 2.58617 R13 4.76162 0.00034 0.00000 0.01616 0.01620 4.77782 R14 2.03973 -0.00051 0.00000 -0.00111 -0.00111 2.03863 R15 2.04995 0.00020 0.00000 0.00005 0.00005 2.05000 R16 2.58628 0.00061 0.00000 0.00410 0.00426 2.59054 R17 2.80401 0.00054 0.00000 -0.00184 -0.00191 2.80210 R18 2.00822 0.00012 0.00000 -0.00116 -0.00113 2.00709 R19 2.79308 0.00077 0.00000 0.00045 0.00055 2.79363 R20 2.01289 -0.00118 0.00000 0.00371 0.00397 2.01686 R21 2.02717 0.00003 0.00000 -0.00013 -0.00013 2.02703 R22 2.63967 0.00278 0.00000 0.00701 0.00686 2.64653 R23 2.02672 0.00086 0.00000 0.00029 0.00029 2.02701 R24 2.63823 0.00021 0.00000 0.00163 0.00166 2.63989 R25 2.25152 -0.00108 0.00000 -0.00030 -0.00030 2.25122 R26 2.63787 -0.00036 0.00000 -0.00008 -0.00017 2.63770 R27 2.25110 -0.00029 0.00000 -0.00014 -0.00014 2.25096 A1 1.96835 0.00002 0.00000 -0.00619 -0.00637 1.96197 A2 1.93913 0.00062 0.00000 0.00809 0.00822 1.94735 A3 1.85592 -0.00080 0.00000 -0.00675 -0.00677 1.84915 A4 1.95197 -0.00058 0.00000 0.00094 0.00093 1.95290 A5 1.88899 0.00065 0.00000 0.00181 0.00190 1.89089 A6 1.85231 0.00010 0.00000 0.00200 0.00199 1.85430 A7 1.71635 -0.00048 0.00000 0.01432 0.01438 1.73073 A8 2.02597 -0.00021 0.00000 -0.00724 -0.00719 2.01878 A9 2.08281 0.00122 0.00000 0.01175 0.01187 2.09468 A10 2.13821 -0.00042 0.00000 0.01569 0.01547 2.15368 A11 1.73537 -0.00057 0.00000 -0.00557 -0.00552 1.72985 A12 1.62859 0.00079 0.00000 -0.00428 -0.00463 1.62396 A13 2.09793 -0.00090 0.00000 -0.00607 -0.00619 2.09175 A14 1.44589 -0.00021 0.00000 0.00536 0.00540 1.45129 A15 1.49704 -0.00003 0.00000 -0.01917 -0.01917 1.47787 A16 1.71191 -0.00002 0.00000 0.00003 0.00013 1.71205 A17 2.02068 0.00055 0.00000 0.00321 0.00320 2.02387 A18 2.10334 -0.00097 0.00000 -0.00942 -0.00938 2.09396 A19 2.13896 -0.00030 0.00000 -0.00433 -0.00453 2.13443 A20 1.70091 0.00016 0.00000 -0.00183 -0.00185 1.69906 A21 1.62450 0.00045 0.00000 0.01177 0.01175 1.63625 A22 2.09955 0.00020 0.00000 0.00240 0.00230 2.10185 A23 1.42623 0.00020 0.00000 -0.01459 -0.01437 1.41186 A24 1.47303 0.00080 0.00000 0.02885 0.02884 1.50187 A25 1.96727 0.00041 0.00000 0.00067 0.00064 1.96791 A26 1.94971 -0.00023 0.00000 -0.00164 -0.00158 1.94813 A27 1.89457 -0.00035 0.00000 -0.00129 -0.00135 1.89323 A28 1.94672 -0.00022 0.00000 -0.00343 -0.00349 1.94323 A29 1.84301 0.00042 0.00000 0.00511 0.00518 1.84819 A30 1.85502 -0.00002 0.00000 0.00107 0.00107 1.85609 A31 1.87217 0.00028 0.00000 0.01885 0.01885 1.89102 A32 1.68311 0.00009 0.00000 -0.02125 -0.02106 1.66205 A33 1.87585 0.00096 0.00000 0.00253 0.00230 1.87816 A34 2.22204 -0.00123 0.00000 -0.01600 -0.01588 2.20616 A35 2.08611 0.00049 0.00000 0.00437 0.00425 2.09036 A36 1.87830 -0.00042 0.00000 -0.02052 -0.02080 1.85750 A37 1.68381 -0.00001 0.00000 0.00429 0.00440 1.68821 A38 1.89736 -0.00163 0.00000 -0.00526 -0.00555 1.89181 A39 2.20147 0.00116 0.00000 0.01495 0.01529 2.21676 A40 2.08077 0.00087 0.00000 -0.00874 -0.00875 2.07202 A41 2.11124 -0.00209 0.00000 -0.04951 -0.04941 2.06184 A42 2.07398 0.00090 0.00000 0.00714 0.00702 2.08100 A43 2.07914 0.00103 0.00000 0.03640 0.03590 2.11504 A44 2.08988 -0.00190 0.00000 -0.01478 -0.01479 2.07509 A45 2.07093 0.00375 0.00000 0.06144 0.06122 2.13215 A46 2.09692 -0.00186 0.00000 -0.04892 -0.04874 2.04817 A47 1.85496 0.00124 0.00000 0.00057 0.00025 1.85521 A48 2.29171 -0.00064 0.00000 -0.00067 -0.00056 2.29115 A49 2.13621 -0.00059 0.00000 0.00042 0.00054 2.13675 A50 1.86406 -0.00008 0.00000 -0.00291 -0.00346 1.86060 A51 2.28451 0.00075 0.00000 0.00167 0.00193 2.28645 A52 2.13460 -0.00067 0.00000 0.00128 0.00154 2.13614 A53 1.92183 -0.00041 0.00000 -0.00352 -0.00416 1.91767 D1 -1.15440 -0.00041 0.00000 0.01974 0.01991 -1.13449 D2 -2.98418 0.00056 0.00000 0.02037 0.02051 -2.96367 D3 0.56631 0.00051 0.00000 0.02592 0.02599 0.59229 D4 -1.26539 -0.00012 0.00000 0.03153 0.03158 -1.23380 D5 1.05310 -0.00068 0.00000 0.02264 0.02273 1.07583 D6 -0.77668 0.00029 0.00000 0.02327 0.02333 -0.75335 D7 2.77381 0.00024 0.00000 0.02883 0.02881 2.80261 D8 0.94211 -0.00039 0.00000 0.03443 0.03440 0.97652 D9 3.06113 -0.00070 0.00000 0.02529 0.02538 3.08651 D10 1.23135 0.00027 0.00000 0.02592 0.02598 1.25733 D11 -1.50135 0.00022 0.00000 0.03148 0.03146 -1.46989 D12 2.95014 -0.00041 0.00000 0.03708 0.03706 2.98720 D13 -0.02350 0.00046 0.00000 -0.01399 -0.01391 -0.03740 D14 2.18466 0.00031 0.00000 -0.01943 -0.01938 2.16528 D15 -2.05875 -0.00007 0.00000 -0.01986 -0.01981 -2.07857 D16 -2.22412 0.00009 0.00000 -0.02070 -0.02062 -2.24474 D17 -0.01596 -0.00006 0.00000 -0.02614 -0.02609 -0.04206 D18 2.02381 -0.00044 0.00000 -0.02657 -0.02653 1.99728 D19 2.02474 -0.00010 0.00000 -0.02479 -0.02475 1.99999 D20 -2.05029 -0.00026 0.00000 -0.03023 -0.03022 -2.08051 D21 -0.01052 -0.00063 0.00000 -0.03066 -0.03065 -0.04117 D22 1.10324 0.00101 0.00000 -0.02110 -0.02140 1.08184 D23 -0.82681 -0.00013 0.00000 -0.02034 -0.02017 -0.84698 D24 -3.11447 0.00052 0.00000 -0.02626 -0.02652 -3.14099 D25 1.23867 -0.00062 0.00000 -0.02550 -0.02529 1.21337 D26 -0.99634 -0.00033 0.00000 -0.03442 -0.03481 -1.03115 D27 -2.92639 -0.00146 0.00000 -0.03366 -0.03358 -2.95997 D28 -0.59769 0.00000 0.00000 -0.01028 -0.01032 -0.60801 D29 2.78397 0.00034 0.00000 0.00692 0.00737 2.79134 D30 1.17362 0.00011 0.00000 0.00586 0.00578 1.17940 D31 -1.72791 0.00045 0.00000 0.02307 0.02347 -1.70444 D32 2.96988 -0.00024 0.00000 -0.00446 -0.00463 2.96525 D33 0.06835 0.00010 0.00000 0.01275 0.01306 0.08142 D34 1.58776 -0.00014 0.00000 -0.00024 -0.00057 1.58718 D35 -1.31377 0.00020 0.00000 0.01696 0.01712 -1.29665 D36 1.18813 -0.00013 0.00000 0.01629 0.01638 1.20451 D37 -1.02163 0.00003 0.00000 0.02076 0.02082 -1.00080 D38 -3.02935 -0.00007 0.00000 0.01830 0.01836 -3.01100 D39 2.97472 0.00018 0.00000 0.01503 0.01515 2.98988 D40 0.76497 0.00034 0.00000 0.01950 0.01960 0.78457 D41 -1.24276 0.00024 0.00000 0.01703 0.01713 -1.22563 D42 -0.52986 -0.00042 0.00000 0.00452 0.00462 -0.52524 D43 -2.73961 -0.00026 0.00000 0.00899 0.00906 -2.73055 D44 1.53585 -0.00036 0.00000 0.00653 0.00659 1.54244 D45 1.28517 -0.00030 0.00000 0.03437 0.03428 1.31945 D46 -0.92458 -0.00014 0.00000 0.03884 0.03872 -0.88586 D47 -2.93231 -0.00024 0.00000 0.03637 0.03626 -2.89606 D48 -1.09362 0.00121 0.00000 -0.02152 -0.02128 -1.11490 D49 0.86133 -0.00066 0.00000 -0.03067 -0.03072 0.83061 D50 3.13901 0.00060 0.00000 -0.02442 -0.02419 3.11482 D51 -1.18922 -0.00126 0.00000 -0.03358 -0.03363 -1.22285 D52 1.02543 0.00030 0.00000 -0.02878 -0.02847 0.99696 D53 2.98039 -0.00157 0.00000 -0.03794 -0.03792 2.94247 D54 -2.78127 -0.00029 0.00000 -0.01700 -0.01652 -2.79779 D55 0.56941 0.00049 0.00000 0.01121 0.01125 0.58066 D56 1.73468 -0.00037 0.00000 -0.02261 -0.02213 1.71255 D57 -1.19782 0.00041 0.00000 0.00560 0.00564 -1.19218 D58 -0.01902 -0.00086 0.00000 -0.02797 -0.02750 -0.04652 D59 -2.95152 -0.00008 0.00000 0.00025 0.00027 -2.95125 D60 1.32488 -0.00017 0.00000 -0.02782 -0.02707 1.29781 D61 -1.60762 0.00061 0.00000 0.00039 0.00070 -1.60692 D62 -0.00957 -0.00080 0.00000 0.02479 0.02483 0.01526 D63 -1.81500 0.00006 0.00000 0.03078 0.03073 -1.78426 D64 1.80993 -0.00094 0.00000 0.03221 0.03213 1.84206 D65 1.78399 -0.00021 0.00000 0.00942 0.00955 1.79354 D66 -0.02143 0.00065 0.00000 0.01541 0.01545 -0.00598 D67 -2.67969 -0.00035 0.00000 0.01684 0.01685 -2.66285 D68 -1.83190 0.00054 0.00000 -0.00861 -0.00842 -1.84032 D69 2.64586 0.00140 0.00000 -0.00262 -0.00251 2.64335 D70 -0.01240 0.00040 0.00000 -0.00118 -0.00112 -0.01352 D71 1.86345 0.00032 0.00000 -0.03434 -0.03436 1.82909 D72 -1.27227 0.00066 0.00000 -0.04176 -0.04183 -1.31410 D73 -0.06352 -0.00025 0.00000 -0.04717 -0.04718 -0.11071 D74 3.08395 0.00010 0.00000 -0.05459 -0.05466 3.02929 D75 -2.77448 -0.00036 0.00000 -0.02429 -0.02420 -2.79868 D76 0.37299 -0.00001 0.00000 -0.03172 -0.03167 0.34132 D77 -1.84049 0.00009 0.00000 0.04356 0.04381 -1.79668 D78 1.27416 0.00048 0.00000 0.05751 0.05769 1.33185 D79 0.09864 -0.00079 0.00000 0.02170 0.02165 0.12029 D80 -3.06989 -0.00040 0.00000 0.03566 0.03553 -3.03436 D81 2.79568 0.00029 0.00000 0.02793 0.02805 2.82373 D82 -0.37285 0.00068 0.00000 0.04188 0.04193 -0.33093 D83 0.01429 -0.00080 0.00000 -0.01285 -0.01301 0.00129 D84 2.91221 -0.00036 0.00000 -0.01491 -0.01473 2.89747 D85 -2.92211 0.00035 0.00000 0.02523 0.02610 -2.89601 D86 -0.02420 0.00078 0.00000 0.02317 0.02437 0.00017 D87 -0.14064 0.00058 0.00000 -0.05283 -0.05277 -0.19341 D88 3.02492 0.00024 0.00000 -0.06522 -0.06511 2.95981 D89 0.12866 -0.00033 0.00000 0.06193 0.06179 0.19045 D90 -3.01819 -0.00063 0.00000 0.06858 0.06847 -2.94972 Item Value Threshold Converged? Maximum Force 0.003748 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.081161 0.001800 NO RMS Displacement 0.020553 0.001200 NO Predicted change in Energy=-9.239888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014410 -0.634107 0.232403 2 6 0 -0.158040 0.179204 1.501353 3 6 0 2.431999 0.111714 0.652771 4 6 0 1.500369 -0.697085 -0.236068 5 1 0 -0.418986 -1.617809 0.329506 6 1 0 -0.562565 -0.122279 -0.530403 7 1 0 1.841837 -1.715213 -0.339093 8 1 0 1.569045 -0.250746 -1.222418 9 6 0 1.011705 -1.134487 2.934245 10 6 0 2.312916 -1.187984 2.506189 11 1 0 3.482658 -0.010248 0.466736 12 1 0 -1.124975 0.118165 1.965352 13 6 0 1.966781 1.226850 1.295381 14 1 0 2.682714 1.946330 1.642349 15 6 0 0.635889 1.260480 1.730059 16 1 0 0.362834 2.033217 2.422078 17 6 0 2.526793 -2.482073 1.824257 18 6 0 0.353023 -2.398903 2.526687 19 8 0 1.272691 -3.091338 1.737364 20 8 0 3.513907 -2.987130 1.388704 21 8 0 -0.730754 -2.829209 2.769830 22 1 0 0.645841 -0.595965 3.773414 23 1 0 3.152633 -0.691548 2.939214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517052 0.000000 3 C 2.564701 2.726343 0.000000 4 C 1.559328 2.556723 1.520567 0.000000 5 H 1.079320 2.161150 3.350204 2.202620 0.000000 6 H 1.084777 2.093457 3.228322 2.161650 1.731089 7 H 2.198837 3.312939 2.160960 1.078795 2.359626 8 H 2.163413 3.253706 2.095805 1.084814 2.868728 9 C 2.923170 2.268758 2.962326 3.237436 3.010837 10 C 3.280246 2.997419 2.266838 2.901928 3.519373 11 H 3.531693 3.789592 1.073950 2.212498 4.222075 12 H 2.206179 1.074237 3.791435 3.521834 2.487573 13 C 2.899109 2.377993 1.368541 2.502878 3.836259 14 H 3.970699 3.348507 2.099510 3.451671 4.903793 15 C 2.493726 1.360805 2.388770 2.906035 3.370291 16 H 3.468530 2.134575 3.332276 3.976717 4.280198 17 C 3.501578 3.794073 2.847647 2.912845 3.414506 18 C 2.914259 2.821193 3.759907 3.441715 2.456361 19 O 3.144227 3.577588 3.574895 3.111064 2.648608 20 O 4.372668 4.849902 3.363771 3.455216 4.297044 21 O 3.436900 3.314752 4.809779 4.308049 2.742238 22 H 3.597071 2.531674 3.664639 4.100779 3.746801 23 H 4.144704 3.712979 2.528313 3.579444 4.519403 6 7 8 9 10 6 H 0.000000 7 H 2.890534 0.000000 8 H 2.244805 1.731861 0.000000 9 C 3.937851 3.426529 4.285962 0.000000 10 C 4.315670 2.931811 3.915899 1.370855 0.000000 11 H 4.167813 2.499712 2.563785 3.668532 2.629587 12 H 2.569613 4.180157 4.189954 2.659566 3.717207 13 C 3.398709 3.367914 2.946318 3.028854 2.723470 14 H 4.419483 4.247362 3.778133 3.735331 3.272140 15 C 2.908265 3.819745 3.445534 2.706874 3.067536 16 H 3.770898 4.884899 4.466965 3.273790 3.766435 17 C 4.545017 2.395271 3.895938 2.311613 1.478323 18 C 3.920092 3.301014 4.488773 1.482806 2.303894 19 O 4.162480 2.555253 4.113040 2.308659 2.301286 20 O 5.339285 2.720087 4.253027 3.475916 2.434764 21 O 4.271685 4.186241 5.279734 2.436242 3.468004 22 H 4.495271 4.426718 5.092133 1.062105 2.176117 23 H 5.115174 3.676054 4.474510 2.186274 1.067279 11 12 13 14 15 11 H 0.000000 12 H 4.846920 0.000000 13 C 2.124841 3.352163 0.000000 14 H 2.418714 4.236156 1.072660 0.000000 15 C 3.363752 2.112082 1.400482 2.160457 0.000000 16 H 4.210987 2.467712 2.119509 2.448952 1.072647 17 C 2.977660 4.485148 3.788064 4.434879 4.194174 18 C 4.443388 2.972408 4.155288 5.009049 3.755758 19 O 3.998946 4.012692 4.395891 5.232141 4.398169 20 O 3.116541 5.612005 4.489981 5.009416 5.142149 21 O 5.568090 3.080520 5.089431 5.977353 4.435583 22 H 4.395989 2.629612 3.347863 3.892757 2.760759 23 H 2.585776 4.461163 2.790821 2.976757 3.406827 16 17 18 19 20 16 H 0.000000 17 C 5.042614 0.000000 18 C 4.433366 2.285958 0.000000 19 O 5.249547 1.396971 1.395811 0.000000 20 O 6.016727 1.191294 3.410602 2.270566 0.000000 21 O 4.996004 3.409725 1.191157 2.269029 4.466497 22 H 2.969647 3.300696 2.211482 3.281056 4.430610 23 H 3.933796 2.200178 3.305005 3.276831 2.793617 21 22 23 21 O 0.000000 22 H 2.808838 0.000000 23 H 4.436100 2.643678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.986188 0.768782 1.443731 2 6 0 -1.416447 1.328413 0.100921 3 6 0 -1.338508 -1.396777 0.115604 4 6 0 -0.913103 -0.788833 1.442841 5 1 0 -0.063492 1.214773 1.782340 6 1 0 -1.748774 1.074300 2.152152 7 1 0 0.061816 -1.141169 1.741489 8 1 0 -1.613294 -1.166234 2.180487 9 6 0 0.360322 0.674405 -1.149131 10 6 0 0.417659 -0.695170 -1.134267 11 1 0 -1.171580 -2.452091 0.006907 12 1 0 -1.321329 2.392478 -0.011782 13 6 0 -2.264148 -0.757588 -0.663839 14 1 0 -2.780335 -1.330935 -1.409106 15 6 0 -2.303586 0.642326 -0.669831 16 1 0 -2.869736 1.116075 -1.448039 17 6 0 1.477858 -1.107424 -0.190093 18 6 0 1.384370 1.176593 -0.201582 19 8 0 1.910049 0.058132 0.447259 20 8 0 1.932520 -2.179356 0.061754 21 8 0 1.756954 2.283591 0.032062 22 1 0 0.050282 1.283518 -1.962102 23 1 0 0.150885 -1.358013 -1.927082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015506 0.9009893 0.6887498 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7220901592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602505369 A.U. after 13 cycles Convg = 0.5293D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002222786 0.000605058 -0.000440920 2 6 -0.007441089 -0.001918554 0.000893993 3 6 -0.002859351 -0.001475328 -0.000097505 4 6 0.001080753 -0.000223561 -0.000484323 5 1 0.000837154 -0.000189801 0.000504823 6 1 -0.000341833 0.000128890 0.000252164 7 1 -0.000468517 0.000375752 -0.000726774 8 1 -0.000053358 -0.000171708 -0.000062514 9 6 0.000575466 -0.006050801 0.001026989 10 6 0.004252800 0.002476931 0.002925495 11 1 -0.000088668 0.001038166 -0.000595597 12 1 0.000296658 -0.000579817 0.000840876 13 6 0.005348653 -0.003235085 -0.006097524 14 1 -0.003283319 0.002624005 0.002486327 15 6 0.012058226 0.008191152 0.000433428 16 1 -0.004651198 -0.001761752 0.000770134 17 6 -0.001711174 0.000269709 -0.002241768 18 6 -0.000529425 0.000098604 0.001949560 19 8 0.000651669 -0.003129351 0.002108707 20 8 -0.001011918 0.000690182 -0.000400913 21 8 -0.000418367 0.000559639 -0.001971036 22 1 -0.001214055 0.001341796 -0.000169165 23 1 -0.003251892 0.000335873 -0.000904456 ------------------------------------------------------------------- Cartesian Forces: Max 0.012058226 RMS 0.002793286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006118432 RMS 0.001129202 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 28 29 30 Eigenvalues --- -0.09219 -0.01954 0.00006 0.00154 0.00329 Eigenvalues --- 0.00888 0.01244 0.01317 0.01480 0.01720 Eigenvalues --- 0.01927 0.02193 0.02283 0.02393 0.02652 Eigenvalues --- 0.03150 0.03301 0.03612 0.04083 0.04254 Eigenvalues --- 0.04386 0.04651 0.04876 0.04994 0.05259 Eigenvalues --- 0.05650 0.07121 0.07277 0.07511 0.07637 Eigenvalues --- 0.08268 0.08416 0.08760 0.11238 0.11684 Eigenvalues --- 0.14033 0.16532 0.16618 0.18095 0.20154 Eigenvalues --- 0.22850 0.23021 0.25025 0.26868 0.27610 Eigenvalues --- 0.28530 0.30112 0.31045 0.33094 0.33344 Eigenvalues --- 0.35096 0.35464 0.36591 0.36999 0.37808 Eigenvalues --- 0.37854 0.37917 0.38102 0.38319 0.38385 Eigenvalues --- 0.63708 1.03191 1.042531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00202 -0.00015 0.00140 -0.00334 0.46600 R6 R7 R8 R9 R10 1 0.00023 -0.09671 0.13356 0.00136 0.52378 R11 R12 R13 R14 R15 1 0.00410 -0.11051 0.10553 0.00072 -0.00288 R16 R17 R18 R19 R20 1 -0.09596 0.00535 -0.04468 0.01377 -0.06116 R21 R22 R23 R24 R25 1 0.00096 0.19801 0.00063 -0.01161 -0.00195 R26 R27 A1 A2 A3 1 -0.00142 -0.00180 0.00983 0.01286 -0.02691 A4 A5 A6 A7 A8 1 0.01208 -0.00952 -0.00227 -0.03429 0.00030 A9 A10 A11 A12 A13 1 0.04496 -0.05317 -0.05451 0.00940 -0.01235 A14 A15 A16 A17 A18 1 -0.02505 -0.00782 -0.04875 -0.00928 0.04658 A19 A20 A21 A22 A23 1 -0.07288 0.00703 -0.00329 -0.02041 0.01882 A24 A25 A26 A27 A28 1 -0.00145 -0.00008 0.00601 -0.01073 0.01628 A29 A30 A31 A32 A33 1 -0.01022 -0.00334 -0.03673 0.03703 0.01011 A34 A35 A36 A37 A38 1 0.04271 0.03000 -0.00562 0.02890 0.00699 A39 A40 A41 A42 A43 1 0.07409 0.00630 0.04087 -0.01401 -0.03690 A44 A45 A46 A47 A48 1 -0.01729 0.03472 -0.01991 0.00548 -0.01355 A49 A50 A51 A52 A53 1 0.00794 0.00419 -0.00746 0.00330 -0.02234 D1 D2 D3 D4 D5 1 -0.06341 0.01757 -0.06180 -0.04718 -0.02891 D6 D7 D8 D9 D10 1 0.05207 -0.02730 -0.01269 -0.04054 0.04045 D11 D12 D13 D14 D15 1 -0.03892 -0.02431 0.00478 0.03151 0.02431 D16 D17 D18 D19 D20 1 -0.03024 -0.00352 -0.01072 -0.02853 -0.00180 D21 D22 D23 D24 D25 1 -0.00900 0.01576 -0.00136 -0.00773 -0.02485 D26 D27 D28 D29 D30 1 -0.02695 -0.04407 0.07739 0.09187 0.05114 D31 D32 D33 D34 D35 1 0.06563 -0.00906 0.00542 0.02244 0.03692 D36 D37 D38 D39 D40 1 0.02404 0.00286 0.00449 0.00393 -0.01725 D41 D42 D43 D44 D45 1 -0.01563 0.04649 0.02531 0.02693 0.02596 D46 D47 D48 D49 D50 1 0.00478 0.00641 -0.02372 -0.00710 -0.00499 D51 D52 D53 D54 D55 1 0.01162 0.01537 0.03198 -0.10552 -0.05427 D56 D57 D58 D59 D60 1 -0.05517 -0.00392 -0.05777 -0.00652 -0.03229 D61 D62 D63 D64 D65 1 0.01896 0.00422 -0.02850 -0.21880 0.03550 D66 D67 D68 D69 D70 1 0.00277 -0.18752 0.21649 0.18376 -0.00653 D71 D72 D73 D74 D75 1 -0.01449 0.00675 0.00874 0.02998 -0.16278 D76 D77 D78 D79 D80 1 -0.14153 -0.01979 -0.03095 -0.01271 -0.02387 D81 D82 D83 D84 D85 1 0.18114 0.16997 -0.01158 -0.01729 0.03033 D86 D87 D88 D89 D90 1 0.02462 0.02244 0.03258 -0.02072 -0.03969 RFO step: Lambda0=6.594250429D-05 Lambda=-1.99075476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.02462598 RMS(Int)= 0.00052375 Iteration 2 RMS(Cart)= 0.00054439 RMS(Int)= 0.00019225 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86681 0.00044 0.00000 0.00559 0.00563 2.87245 R2 2.94670 -0.00044 0.00000 -0.00134 -0.00133 2.94538 R3 2.03962 -0.00012 0.00000 0.00005 0.00005 2.03966 R4 2.04993 0.00007 0.00000 -0.00020 -0.00020 2.04974 R5 4.28733 0.00111 0.00000 -0.02631 -0.02662 4.26071 R6 2.03001 0.00013 0.00000 -0.00066 -0.00066 2.02935 R7 2.57155 0.00612 0.00000 0.02656 0.02649 2.59804 R8 4.78417 0.00026 0.00000 0.00556 0.00555 4.78972 R9 2.87345 -0.00057 0.00000 -0.00801 -0.00804 2.86541 R10 4.28370 0.00252 0.00000 0.01565 0.01584 4.29955 R11 2.02947 -0.00010 0.00000 0.00074 0.00074 2.03021 R12 2.58617 0.00013 0.00000 -0.00102 -0.00104 2.58512 R13 4.77782 -0.00061 0.00000 0.01121 0.01128 4.78910 R14 2.03863 -0.00043 0.00000 -0.00117 -0.00117 2.03745 R15 2.05000 -0.00002 0.00000 0.00010 0.00010 2.05010 R16 2.59054 0.00094 0.00000 0.00434 0.00443 2.59497 R17 2.80210 0.00060 0.00000 -0.00311 -0.00319 2.79891 R18 2.00709 0.00074 0.00000 0.00752 0.00770 2.01479 R19 2.79363 0.00118 0.00000 0.00427 0.00435 2.79798 R20 2.01686 -0.00201 0.00000 -0.00703 -0.00702 2.00984 R21 2.02703 0.00037 0.00000 -0.00011 -0.00011 2.02693 R22 2.64653 -0.00050 0.00000 -0.00441 -0.00451 2.64201 R23 2.02701 0.00041 0.00000 0.00066 0.00066 2.02767 R24 2.63989 0.00024 0.00000 0.00048 0.00051 2.64041 R25 2.25122 -0.00098 0.00000 -0.00054 -0.00054 2.25068 R26 2.63770 0.00025 0.00000 0.00063 0.00058 2.63828 R27 2.25096 -0.00022 0.00000 -0.00014 -0.00014 2.25082 A1 1.96197 0.00150 0.00000 0.01267 0.01246 1.97443 A2 1.94735 -0.00070 0.00000 -0.00136 -0.00129 1.94606 A3 1.84915 -0.00041 0.00000 -0.00841 -0.00835 1.84080 A4 1.95290 -0.00057 0.00000 -0.00301 -0.00307 1.94983 A5 1.89089 -0.00032 0.00000 -0.00430 -0.00408 1.88681 A6 1.85430 0.00046 0.00000 0.00340 0.00334 1.85764 A7 1.73073 -0.00016 0.00000 0.02035 0.02031 1.75104 A8 2.01878 0.00095 0.00000 0.00724 0.00710 2.02589 A9 2.09468 -0.00190 0.00000 -0.01830 -0.01824 2.07644 A10 2.15368 0.00007 0.00000 0.02465 0.02432 2.17800 A11 1.72985 -0.00065 0.00000 -0.00392 -0.00393 1.72592 A12 1.62396 0.00078 0.00000 -0.00379 -0.00361 1.62035 A13 2.09175 0.00093 0.00000 0.00568 0.00564 2.09739 A14 1.45129 -0.00069 0.00000 0.00306 0.00306 1.45435 A15 1.47787 0.00104 0.00000 -0.01119 -0.01090 1.46696 A16 1.71205 -0.00020 0.00000 0.00093 0.00085 1.71290 A17 2.02387 -0.00033 0.00000 -0.00135 -0.00136 2.02251 A18 2.09396 0.00139 0.00000 0.01000 0.01011 2.10406 A19 2.13443 -0.00053 0.00000 -0.00536 -0.00567 2.12876 A20 1.69906 0.00034 0.00000 0.00059 0.00057 1.69963 A21 1.63625 0.00025 0.00000 0.00372 0.00370 1.63995 A22 2.10185 -0.00121 0.00000 -0.01067 -0.01075 2.09110 A23 1.41186 0.00081 0.00000 -0.00767 -0.00756 1.40430 A24 1.50187 -0.00040 0.00000 0.01274 0.01272 1.51459 A25 1.96791 -0.00081 0.00000 -0.01299 -0.01322 1.95469 A26 1.94813 -0.00036 0.00000 -0.00128 -0.00134 1.94678 A27 1.89323 0.00062 0.00000 0.00439 0.00465 1.89788 A28 1.94323 0.00095 0.00000 0.00535 0.00538 1.94861 A29 1.84819 -0.00001 0.00000 0.00701 0.00710 1.85529 A30 1.85609 -0.00034 0.00000 -0.00130 -0.00137 1.85472 A31 1.89102 -0.00122 0.00000 0.00439 0.00411 1.89513 A32 1.66205 0.00082 0.00000 -0.00622 -0.00601 1.65604 A33 1.87816 0.00075 0.00000 0.00498 0.00474 1.88290 A34 2.20616 0.00021 0.00000 -0.00859 -0.00834 2.19782 A35 2.09036 -0.00043 0.00000 -0.00361 -0.00374 2.08662 A36 1.85750 0.00106 0.00000 -0.00518 -0.00519 1.85232 A37 1.68821 0.00023 0.00000 0.00253 0.00264 1.69084 A38 1.89181 -0.00142 0.00000 -0.00937 -0.00953 1.88228 A39 2.21676 -0.00017 0.00000 0.00975 0.00993 2.22669 A40 2.07202 0.00163 0.00000 0.00098 0.00095 2.07298 A41 2.06184 0.00490 0.00000 0.04886 0.04851 2.11035 A42 2.08100 -0.00022 0.00000 0.00093 0.00084 2.08184 A43 2.11504 -0.00474 0.00000 -0.05539 -0.05518 2.05985 A44 2.07509 -0.00031 0.00000 -0.00516 -0.00524 2.06985 A45 2.13215 -0.00479 0.00000 -0.05410 -0.05389 2.07826 A46 2.04817 0.00506 0.00000 0.05681 0.05665 2.10482 A47 1.85521 0.00121 0.00000 0.00233 0.00201 1.85722 A48 2.29115 -0.00047 0.00000 -0.00245 -0.00237 2.28878 A49 2.13675 -0.00073 0.00000 0.00034 0.00041 2.13716 A50 1.86060 0.00017 0.00000 -0.00408 -0.00457 1.85603 A51 2.28645 0.00051 0.00000 0.00228 0.00252 2.28897 A52 2.13614 -0.00067 0.00000 0.00180 0.00204 2.13818 A53 1.91767 -0.00044 0.00000 -0.00525 -0.00575 1.91193 D1 -1.13449 -0.00047 0.00000 0.02470 0.02492 -1.10957 D2 -2.96367 0.00008 0.00000 0.01609 0.01612 -2.94755 D3 0.59229 -0.00013 0.00000 0.02799 0.02804 0.62034 D4 -1.23380 -0.00008 0.00000 0.04018 0.04056 -1.19324 D5 1.07583 -0.00061 0.00000 0.02969 0.02976 1.10559 D6 -0.75335 -0.00005 0.00000 0.02107 0.02096 -0.73239 D7 2.80261 -0.00027 0.00000 0.03298 0.03288 2.83549 D8 0.97652 -0.00022 0.00000 0.04517 0.04540 1.02192 D9 3.08651 -0.00065 0.00000 0.02823 0.02833 3.11484 D10 1.25733 -0.00009 0.00000 0.01961 0.01954 1.27686 D11 -1.46989 -0.00031 0.00000 0.03152 0.03146 -1.43844 D12 2.98720 -0.00026 0.00000 0.04370 0.04397 3.03117 D13 -0.03740 -0.00041 0.00000 -0.02998 -0.02995 -0.06735 D14 2.16528 -0.00007 0.00000 -0.03418 -0.03426 2.13102 D15 -2.07857 -0.00031 0.00000 -0.03380 -0.03385 -2.11242 D16 -2.24474 -0.00021 0.00000 -0.03590 -0.03578 -2.28052 D17 -0.04206 0.00014 0.00000 -0.04010 -0.04010 -0.08215 D18 1.99728 -0.00011 0.00000 -0.03973 -0.03969 1.95760 D19 1.99999 -0.00024 0.00000 -0.03566 -0.03559 1.96440 D20 -2.08051 0.00010 0.00000 -0.03987 -0.03991 -2.12042 D21 -0.04117 -0.00015 0.00000 -0.03949 -0.03950 -0.08067 D22 1.08184 -0.00044 0.00000 -0.03348 -0.03351 1.04833 D23 -0.84698 -0.00130 0.00000 -0.03739 -0.03718 -0.88416 D24 -3.14099 0.00033 0.00000 -0.02149 -0.02161 3.12059 D25 1.21337 -0.00052 0.00000 -0.02541 -0.02528 1.18810 D26 -1.03115 0.00135 0.00000 -0.01712 -0.01722 -1.04837 D27 -2.95997 0.00050 0.00000 -0.02104 -0.02089 -2.98086 D28 -0.60801 0.00026 0.00000 -0.00539 -0.00533 -0.61334 D29 2.79134 -0.00033 0.00000 -0.00277 -0.00306 2.78828 D30 1.17940 0.00020 0.00000 0.01279 0.01283 1.19223 D31 -1.70444 -0.00039 0.00000 0.01541 0.01510 -1.68934 D32 2.96525 0.00007 0.00000 0.00698 0.00707 2.97232 D33 0.08142 -0.00052 0.00000 0.00960 0.00934 0.09075 D34 1.58718 0.00044 0.00000 0.01131 0.01131 1.59849 D35 -1.29665 -0.00015 0.00000 0.01393 0.01358 -1.28307 D36 1.20451 -0.00037 0.00000 0.01338 0.01319 1.21769 D37 -1.00080 -0.00001 0.00000 0.02108 0.02112 -0.97968 D38 -3.01100 -0.00008 0.00000 0.01599 0.01597 -2.99503 D39 2.98988 -0.00017 0.00000 0.01421 0.01394 3.00382 D40 0.78457 0.00019 0.00000 0.02191 0.02188 0.80644 D41 -1.22563 0.00012 0.00000 0.01682 0.01673 -1.20890 D42 -0.52524 -0.00087 0.00000 0.00606 0.00586 -0.51938 D43 -2.73055 -0.00051 0.00000 0.01377 0.01379 -2.71676 D44 1.54244 -0.00058 0.00000 0.00867 0.00864 1.55108 D45 1.31945 -0.00071 0.00000 0.02811 0.02780 1.34725 D46 -0.88586 -0.00035 0.00000 0.03582 0.03573 -0.85013 D47 -2.89606 -0.00041 0.00000 0.03072 0.03058 -2.86548 D48 -1.11490 0.00007 0.00000 -0.02318 -0.02320 -1.13811 D49 0.83061 -0.00110 0.00000 -0.03355 -0.03370 0.79691 D50 3.11482 0.00038 0.00000 -0.02213 -0.02212 3.09270 D51 -1.22285 -0.00079 0.00000 -0.03249 -0.03261 -1.25546 D52 0.99696 0.00152 0.00000 -0.01204 -0.01195 0.98501 D53 2.94247 0.00034 0.00000 -0.02241 -0.02244 2.92003 D54 -2.79779 -0.00025 0.00000 -0.01718 -0.01767 -2.81546 D55 0.58066 0.00064 0.00000 0.01623 0.01622 0.59688 D56 1.71255 -0.00042 0.00000 -0.02237 -0.02285 1.68970 D57 -1.19218 0.00047 0.00000 0.01104 0.01104 -1.18114 D58 -0.04652 -0.00076 0.00000 -0.02343 -0.02382 -0.07033 D59 -2.95125 0.00013 0.00000 0.00998 0.01008 -2.94117 D60 1.29781 0.00020 0.00000 -0.02239 -0.02280 1.27501 D61 -1.60692 0.00109 0.00000 0.01102 0.01109 -1.59583 D62 0.01526 -0.00057 0.00000 0.01805 0.01809 0.03334 D63 -1.78426 -0.00073 0.00000 0.02090 0.02081 -1.76345 D64 1.84206 -0.00124 0.00000 0.01862 0.01860 1.86065 D65 1.79354 0.00017 0.00000 0.01481 0.01488 1.80842 D66 -0.00598 0.00002 0.00000 0.01765 0.01761 0.01163 D67 -2.66285 -0.00050 0.00000 0.01538 0.01539 -2.64746 D68 -1.84032 0.00119 0.00000 -0.00071 -0.00065 -1.84097 D69 2.64335 0.00103 0.00000 0.00213 0.00208 2.64542 D70 -0.01352 0.00052 0.00000 -0.00015 -0.00014 -0.01366 D71 1.82909 -0.00015 0.00000 -0.04206 -0.04230 1.78679 D72 -1.31410 0.00043 0.00000 -0.04554 -0.04578 -1.35988 D73 -0.11071 0.00069 0.00000 -0.04553 -0.04548 -0.15619 D74 3.02929 0.00127 0.00000 -0.04901 -0.04896 2.98033 D75 -2.79868 -0.00042 0.00000 -0.02934 -0.02937 -2.82804 D76 0.34132 0.00015 0.00000 -0.03282 -0.03285 0.30847 D77 -1.79668 -0.00157 0.00000 0.02346 0.02351 -1.77318 D78 1.33185 -0.00089 0.00000 0.04386 0.04386 1.37571 D79 0.12029 -0.00068 0.00000 0.01656 0.01661 0.13690 D80 -3.03436 0.00000 0.00000 0.03696 0.03697 -2.99740 D81 2.82373 -0.00070 0.00000 0.02178 0.02185 2.84558 D82 -0.33093 -0.00002 0.00000 0.04218 0.04221 -0.28872 D83 0.00129 0.00040 0.00000 -0.00836 -0.00813 -0.00685 D84 2.89747 -0.00045 0.00000 -0.02672 -0.02684 2.87064 D85 -2.89601 -0.00005 0.00000 0.01127 0.01052 -2.88549 D86 0.00017 -0.00090 0.00000 -0.00709 -0.00818 -0.00801 D87 -0.19341 0.00112 0.00000 -0.04657 -0.04653 -0.23994 D88 2.95981 0.00052 0.00000 -0.06471 -0.06467 2.89514 D89 0.19045 -0.00124 0.00000 0.05651 0.05628 0.24673 D90 -2.94972 -0.00176 0.00000 0.05962 0.05938 -2.89033 Item Value Threshold Converged? Maximum Force 0.006118 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.141652 0.001800 NO RMS Displacement 0.024634 0.001200 NO Predicted change in Energy=-1.732626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030500 -0.627330 0.217158 2 6 0 -0.154022 0.160691 1.503812 3 6 0 2.431157 0.117413 0.642626 4 6 0 1.516017 -0.698978 -0.249127 5 1 0 -0.413948 -1.608441 0.286948 6 1 0 -0.533563 -0.087778 -0.535992 7 1 0 1.854100 -1.718851 -0.338672 8 1 0 1.591331 -0.265673 -1.240848 9 6 0 1.019769 -1.124657 2.936866 10 6 0 2.320405 -1.190171 2.501280 11 1 0 3.484123 0.008119 0.459516 12 1 0 -1.119667 0.087325 1.967900 13 6 0 1.964417 1.232280 1.283422 14 1 0 2.640658 1.972495 1.664546 15 6 0 0.640352 1.259444 1.731508 16 1 0 0.319029 1.997096 2.441399 17 6 0 2.504310 -2.489354 1.815306 18 6 0 0.347528 -2.387451 2.553263 19 8 0 1.236012 -3.067533 1.718259 20 8 0 3.484101 -3.024664 1.400635 21 8 0 -0.720541 -2.826670 2.844789 22 1 0 0.670353 -0.579049 3.783602 23 1 0 3.170301 -0.708427 2.921716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520034 0.000000 3 C 2.549278 2.725190 0.000000 4 C 1.558627 2.569213 1.516311 0.000000 5 H 1.079344 2.162903 3.346595 2.199832 0.000000 6 H 1.084673 2.089638 3.197000 2.157924 1.733192 7 H 2.196789 3.310586 2.160511 1.078174 2.355341 8 H 2.166280 3.280426 2.097507 1.084867 2.856279 9 C 2.936461 2.254673 2.966191 3.252386 3.051500 10 C 3.282936 2.990411 2.275222 2.907412 3.543289 11 H 3.519950 3.788130 1.074343 2.208076 4.223506 12 H 2.213303 1.073886 3.790198 3.532748 2.489831 13 C 2.887058 2.384251 1.367989 2.505898 3.836570 14 H 3.958150 3.334472 2.128272 3.473289 4.904233 15 C 2.495014 1.374821 2.386814 2.919782 3.379803 16 H 3.452262 2.115474 3.351100 3.992559 4.263662 17 C 3.484386 3.766496 2.859329 2.905865 3.410001 18 C 2.942095 2.801059 3.777087 3.474146 2.514534 19 O 3.108240 3.521308 3.567805 3.091772 2.626778 20 O 4.367516 4.836639 3.399400 3.464662 4.294272 21 O 3.507935 3.323175 4.842556 4.370535 2.849672 22 H 3.623710 2.534612 3.667590 4.122188 3.802887 23 H 4.144824 3.717114 2.534284 3.576449 4.538597 6 7 8 9 10 6 H 0.000000 7 H 2.898321 0.000000 8 H 2.245805 1.730519 0.000000 9 C 3.943184 3.431957 4.303235 0.000000 10 C 4.311081 2.926136 3.922979 1.373201 0.000000 11 H 4.140294 2.505296 2.559074 3.673348 2.637980 12 H 2.577528 4.174426 4.215468 2.642912 3.708177 13 C 3.360465 3.369352 2.958883 3.030081 2.734624 14 H 4.377531 4.272891 3.814682 3.720005 3.287118 15 C 2.886978 3.824798 3.473506 2.698293 3.068508 16 H 3.733426 4.888098 4.505310 3.237571 3.764008 17 C 4.530434 2.378249 3.888234 2.307413 1.480627 18 C 3.950735 3.328675 4.521533 1.481117 2.308338 19 O 4.134245 2.536127 4.090597 2.303591 2.305107 20 O 5.340173 2.717948 4.262868 3.470298 2.435360 21 O 4.355017 4.241517 5.347512 2.435981 3.470371 22 H 4.511059 4.437742 5.117764 1.066181 2.177267 23 H 5.104856 3.658343 4.473937 2.190494 1.063564 11 12 13 14 15 11 H 0.000000 12 H 4.845242 0.000000 13 C 2.118230 3.360208 0.000000 14 H 2.454038 4.217337 1.072603 0.000000 15 C 3.357203 2.127771 1.398094 2.124653 0.000000 16 H 4.231041 2.437472 2.152477 2.448279 1.072997 17 C 3.005923 4.449243 3.798018 4.466477 4.187463 18 C 4.467747 2.935954 4.162845 5.005736 3.749783 19 O 4.012240 3.945209 4.382698 5.232380 4.367805 20 O 3.175449 5.585781 4.521587 5.074707 5.152667 21 O 5.603994 3.069137 5.110962 5.976840 4.448343 22 H 4.394498 2.635337 3.347598 3.857834 2.755367 23 H 2.583477 4.466185 2.811495 3.008046 3.419028 16 17 18 19 20 16 H 0.000000 17 C 5.029480 0.000000 18 C 4.386066 2.281813 0.000000 19 O 5.197524 1.397243 1.396119 0.000000 20 O 6.026520 1.191009 3.401865 2.270821 0.000000 21 O 4.950974 3.401952 1.191080 2.270504 4.450146 22 H 2.925997 3.299523 2.210944 3.283012 4.424562 23 H 3.959837 2.199861 3.304985 3.279506 2.788748 21 22 23 21 O 0.000000 22 H 2.804952 0.000000 23 H 4.430747 2.647513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.991034 0.726359 1.465804 2 6 0 -1.371571 1.347509 0.131687 3 6 0 -1.377839 -1.377156 0.078567 4 6 0 -0.941622 -0.830927 1.424133 5 1 0 -0.073173 1.144934 1.849614 6 1 0 -1.774547 1.020417 2.155843 7 1 0 0.028979 -1.203993 1.709115 8 1 0 -1.643454 -1.221558 2.153362 9 6 0 0.373449 0.687002 -1.134089 10 6 0 0.411203 -0.685635 -1.145264 11 1 0 -1.243199 -2.433343 -0.064797 12 1 0 -1.241599 2.410497 0.051729 13 6 0 -2.284755 -0.697051 -0.687169 14 1 0 -2.820218 -1.189860 -1.475139 15 6 0 -2.284208 0.700909 -0.667773 16 1 0 -2.799989 1.257845 -1.426135 17 6 0 1.457011 -1.118592 -0.190753 18 6 0 1.405479 1.162630 -0.184141 19 8 0 1.875145 0.030786 0.484807 20 8 0 1.921791 -2.193126 0.028009 21 8 0 1.823604 2.255929 0.036176 22 1 0 0.078852 1.311342 -1.946587 23 1 0 0.147350 -1.335284 -1.944955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023000 0.8968142 0.6883748 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2978747603 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.601891987 A.U. after 13 cycles Convg = 0.6288D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481107 -0.000312584 -0.000418256 2 6 0.004359947 0.004230251 -0.000541310 3 6 0.004703101 -0.000830388 0.000773771 4 6 -0.001225612 0.000754942 0.001516682 5 1 0.000997220 -0.000622876 0.000423642 6 1 -0.000839863 -0.000337397 0.000070708 7 1 0.000136552 0.000386997 -0.000455356 8 1 -0.000487515 0.000245603 0.000219471 9 6 -0.001099494 -0.000648086 0.004419377 10 6 0.000348620 -0.001191857 -0.003289962 11 1 -0.000132347 0.000697523 -0.000567872 12 1 0.000346081 -0.000314220 0.000637587 13 6 -0.002867831 0.003809025 0.003224843 14 1 0.002513679 -0.000606759 -0.001850645 15 6 -0.004693202 -0.007098788 -0.001039765 16 1 0.002261898 0.001771013 -0.000843901 17 6 0.000387565 0.001181225 0.000471596 18 6 -0.000870558 0.000059671 0.000135444 19 8 0.000843418 -0.004539091 0.003456867 20 8 -0.000748414 0.000795191 -0.002346325 21 8 -0.000664889 0.001199080 -0.002528484 22 1 -0.000354915 -0.000514080 -0.002301228 23 1 -0.001432333 0.001885604 0.000833114 ------------------------------------------------------------------- Cartesian Forces: Max 0.007098788 RMS 0.002064216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003493670 RMS 0.000789029 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 29 30 31 Eigenvalues --- -0.09236 -0.01194 0.00015 0.00199 0.00661 Eigenvalues --- 0.00956 0.01244 0.01306 0.01534 0.01849 Eigenvalues --- 0.01932 0.02185 0.02328 0.02429 0.02764 Eigenvalues --- 0.03188 0.03314 0.03646 0.04083 0.04263 Eigenvalues --- 0.04374 0.04593 0.04885 0.04987 0.05256 Eigenvalues --- 0.05670 0.07155 0.07282 0.07613 0.08048 Eigenvalues --- 0.08362 0.08750 0.10152 0.11260 0.11684 Eigenvalues --- 0.14254 0.16521 0.16629 0.18173 0.20142 Eigenvalues --- 0.22852 0.23029 0.25015 0.26777 0.27533 Eigenvalues --- 0.28585 0.30113 0.31109 0.33306 0.33349 Eigenvalues --- 0.35045 0.35406 0.36591 0.36999 0.37815 Eigenvalues --- 0.37854 0.37920 0.38105 0.38323 0.38387 Eigenvalues --- 0.63683 1.03190 1.042551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00204 -0.00008 0.00134 -0.00333 0.47125 R6 R7 R8 R9 R10 1 0.00024 -0.09646 0.13238 0.00148 0.51940 R11 R12 R13 R14 R15 1 0.00405 -0.11091 0.10495 0.00088 -0.00283 R16 R17 R18 R19 R20 1 -0.09655 0.00559 -0.04543 0.01356 -0.06103 R21 R22 R23 R24 R25 1 0.00098 0.19817 0.00065 -0.01228 -0.00193 R26 R27 A1 A2 A3 1 -0.00152 -0.00175 0.00970 0.01177 -0.02567 A4 A5 A6 A7 A8 1 0.01209 -0.00939 -0.00253 -0.03805 0.00112 A9 A10 A11 A12 A13 1 0.04637 -0.05668 -0.05328 0.01005 -0.01261 A14 A15 A16 A17 A18 1 -0.02512 -0.00632 -0.04815 -0.00965 0.04650 A19 A20 A21 A22 A23 1 -0.07171 0.00682 -0.00452 -0.01928 0.02022 A24 A25 A26 A27 A28 1 -0.00412 0.00128 0.00588 -0.01070 0.01632 A29 A30 A31 A32 A33 1 -0.01145 -0.00340 -0.03841 0.03958 0.01038 A34 A35 A36 A37 A38 1 0.04473 0.03160 -0.00332 0.02703 0.00773 A39 A40 A41 A42 A43 1 0.07322 0.00567 0.03929 -0.01397 -0.03508 A44 A45 A46 A47 A48 1 -0.01622 0.03585 -0.02186 0.00563 -0.01366 A49 A50 A51 A52 A53 1 0.00811 0.00488 -0.00764 0.00286 -0.02047 D1 D2 D3 D4 D5 1 -0.06850 0.01411 -0.06646 -0.05492 -0.03442 D6 D7 D8 D9 D10 1 0.04818 -0.03239 -0.02084 -0.04615 0.03646 D11 D12 D13 D14 D15 1 -0.04411 -0.03257 0.00967 0.03702 0.02971 D16 D17 D18 D19 D20 1 -0.02430 0.00305 -0.00426 -0.02234 0.00501 D21 D22 D23 D24 D25 1 -0.00230 0.02214 0.00384 -0.00291 -0.02121 D26 D27 D28 D29 D30 1 -0.02180 -0.04010 0.07803 0.09082 0.04832 D31 D32 D33 D34 D35 1 0.06111 -0.01012 0.00267 0.02053 0.03332 D36 D37 D38 D39 D40 1 0.02053 -0.00114 0.00117 0.00045 -0.02121 D41 D42 D43 D44 D45 1 -0.01891 0.04452 0.02285 0.02516 0.01945 D46 D47 D48 D49 D50 1 -0.00221 0.00009 -0.01967 -0.00260 -0.00061 D51 D52 D53 D54 D55 1 0.01646 0.01885 0.03592 -0.10357 -0.05643 D56 D57 D58 D59 D60 1 -0.05315 -0.00601 -0.05494 -0.00780 -0.03015 D61 D62 D63 D64 D65 1 0.01698 -0.00167 -0.03333 -0.22349 0.03191 D66 D67 D68 D69 D70 1 0.00025 -0.18991 0.21466 0.18300 -0.00715 D71 D72 D73 D74 D75 1 -0.00810 0.01445 0.01583 0.03838 -0.15825 D76 D77 D78 D79 D80 1 -0.13569 -0.02444 -0.03850 -0.01577 -0.02984 D81 D82 D83 D84 D85 1 0.17661 0.16254 -0.01009 -0.01420 0.02426 D86 D87 D88 D89 D90 1 0.02015 0.03094 0.04338 -0.03088 -0.05097 RFO step: Lambda0=1.530636612D-05 Lambda=-1.21572161D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.02410065 RMS(Int)= 0.00035153 Iteration 2 RMS(Cart)= 0.00037037 RMS(Int)= 0.00014145 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87245 -0.00056 0.00000 -0.00025 -0.00027 2.87218 R2 2.94538 -0.00050 0.00000 -0.00152 -0.00144 2.94393 R3 2.03966 0.00018 0.00000 -0.00015 -0.00015 2.03951 R4 2.04974 0.00022 0.00000 -0.00009 -0.00009 2.04964 R5 4.26071 0.00063 0.00000 0.01442 0.01438 4.27510 R6 2.02935 -0.00001 0.00000 -0.00076 -0.00076 2.02859 R7 2.59804 -0.00274 0.00000 0.00843 0.00834 2.60637 R8 4.78972 -0.00083 0.00000 -0.01222 -0.01225 4.77748 R9 2.86541 0.00009 0.00000 0.00064 0.00072 2.86613 R10 4.29955 0.00011 0.00000 -0.01828 -0.01834 4.28121 R11 2.03021 -0.00010 0.00000 0.00064 0.00064 2.03086 R12 2.58512 0.00030 0.00000 -0.00442 -0.00449 2.58063 R13 4.78910 -0.00072 0.00000 0.02092 0.02093 4.81003 R14 2.03745 -0.00029 0.00000 0.00071 0.00071 2.03817 R15 2.05010 -0.00014 0.00000 0.00040 0.00040 2.05050 R16 2.59497 0.00101 0.00000 0.00034 0.00050 2.59548 R17 2.79891 0.00110 0.00000 -0.00786 -0.00782 2.79109 R18 2.01479 -0.00166 0.00000 0.00637 0.00654 2.02133 R19 2.79798 0.00037 0.00000 0.00795 0.00795 2.80593 R20 2.00984 0.00083 0.00000 -0.00457 -0.00438 2.00546 R21 2.02693 0.00051 0.00000 -0.00039 -0.00039 2.02654 R22 2.64201 0.00014 0.00000 -0.00001 -0.00017 2.64184 R23 2.02767 -0.00002 0.00000 0.00064 0.00064 2.02831 R24 2.64041 0.00109 0.00000 -0.00578 -0.00585 2.63455 R25 2.25068 -0.00016 0.00000 -0.00019 -0.00019 2.25049 R26 2.63828 0.00077 0.00000 0.00082 0.00078 2.63906 R27 2.25082 -0.00046 0.00000 0.00041 0.00041 2.25122 A1 1.97443 -0.00077 0.00000 0.00329 0.00287 1.97730 A2 1.94606 0.00037 0.00000 -0.00452 -0.00434 1.94172 A3 1.84080 0.00013 0.00000 0.00030 0.00036 1.84117 A4 1.94983 0.00007 0.00000 -0.00156 -0.00154 1.94829 A5 1.88681 0.00031 0.00000 0.00324 0.00347 1.89028 A6 1.85764 -0.00006 0.00000 -0.00055 -0.00062 1.85701 A7 1.75104 0.00006 0.00000 -0.02628 -0.02631 1.72473 A8 2.02589 -0.00016 0.00000 0.00059 0.00051 2.02640 A9 2.07644 0.00015 0.00000 0.00644 0.00653 2.08297 A10 2.17800 -0.00026 0.00000 -0.02617 -0.02650 2.15150 A11 1.72592 -0.00063 0.00000 0.00274 0.00278 1.72870 A12 1.62035 0.00048 0.00000 0.00668 0.00661 1.62696 A13 2.09739 0.00005 0.00000 0.00010 -0.00004 2.09735 A14 1.45435 -0.00044 0.00000 -0.00883 -0.00881 1.44553 A15 1.46696 0.00060 0.00000 0.01738 0.01749 1.48445 A16 1.71290 -0.00066 0.00000 0.01868 0.01864 1.73154 A17 2.02251 0.00046 0.00000 -0.00177 -0.00180 2.02072 A18 2.10406 -0.00071 0.00000 -0.00487 -0.00482 2.09924 A19 2.12876 -0.00018 0.00000 0.01962 0.01924 2.14800 A20 1.69963 0.00040 0.00000 0.00057 0.00066 1.70029 A21 1.63995 0.00056 0.00000 -0.00768 -0.00773 1.63222 A22 2.09110 0.00013 0.00000 0.00236 0.00226 2.09336 A23 1.40430 0.00059 0.00000 0.01231 0.01237 1.41667 A24 1.51459 0.00004 0.00000 -0.01805 -0.01784 1.49675 A25 1.95469 0.00092 0.00000 0.00053 0.00025 1.95494 A26 1.94678 -0.00020 0.00000 0.00128 0.00131 1.94810 A27 1.89788 -0.00046 0.00000 -0.00135 -0.00120 1.89668 A28 1.94861 -0.00031 0.00000 -0.00009 -0.00002 1.94858 A29 1.85529 -0.00015 0.00000 0.00074 0.00085 1.85614 A30 1.85472 0.00015 0.00000 -0.00131 -0.00136 1.85336 A31 1.89513 -0.00075 0.00000 -0.00115 -0.00174 1.89339 A32 1.65604 0.00021 0.00000 0.01666 0.01684 1.67288 A33 1.88290 0.00016 0.00000 0.00923 0.00915 1.89205 A34 2.19782 0.00027 0.00000 -0.00764 -0.00744 2.19038 A35 2.08662 0.00006 0.00000 0.00032 0.00022 2.08684 A36 1.85232 0.00037 0.00000 0.00392 0.00326 1.85557 A37 1.69084 0.00045 0.00000 -0.03019 -0.03004 1.66081 A38 1.88228 -0.00017 0.00000 -0.00852 -0.00864 1.87364 A39 2.22669 -0.00115 0.00000 0.00489 0.00504 2.23173 A40 2.07298 0.00137 0.00000 0.00336 0.00333 2.07631 A41 2.11035 -0.00228 0.00000 0.02367 0.02377 2.13412 A42 2.08184 -0.00110 0.00000 0.00554 0.00546 2.08729 A43 2.05985 0.00338 0.00000 -0.02773 -0.02778 2.03208 A44 2.06985 0.00142 0.00000 -0.00406 -0.00420 2.06566 A45 2.07826 0.00218 0.00000 -0.02252 -0.02258 2.05568 A46 2.10482 -0.00349 0.00000 0.03035 0.03043 2.13526 A47 1.85722 0.00049 0.00000 0.00506 0.00493 1.86215 A48 2.28878 0.00034 0.00000 -0.00590 -0.00584 2.28294 A49 2.13716 -0.00083 0.00000 0.00086 0.00092 2.13808 A50 1.85603 0.00010 0.00000 -0.00073 -0.00086 1.85517 A51 2.28897 0.00030 0.00000 0.00378 0.00379 2.29276 A52 2.13818 -0.00040 0.00000 -0.00298 -0.00297 2.13521 A53 1.91193 -0.00007 0.00000 0.00422 0.00403 1.91595 D1 -1.10957 -0.00063 0.00000 -0.02911 -0.02888 -1.13845 D2 -2.94755 0.00011 0.00000 -0.01784 -0.01773 -2.96528 D3 0.62034 0.00001 0.00000 -0.03500 -0.03499 0.58534 D4 -1.19324 -0.00078 0.00000 -0.04585 -0.04550 -1.23874 D5 1.10559 -0.00086 0.00000 -0.03231 -0.03224 1.07334 D6 -0.73239 -0.00012 0.00000 -0.02104 -0.02109 -0.75348 D7 2.83549 -0.00022 0.00000 -0.03820 -0.03835 2.79714 D8 1.02192 -0.00101 0.00000 -0.04905 -0.04886 0.97306 D9 3.11484 -0.00068 0.00000 -0.03501 -0.03490 3.07994 D10 1.27686 0.00007 0.00000 -0.02374 -0.02374 1.25312 D11 -1.43844 -0.00004 0.00000 -0.04091 -0.04101 -1.47944 D12 3.03117 -0.00083 0.00000 -0.05176 -0.05151 2.97966 D13 -0.06735 0.00002 0.00000 0.03793 0.03798 -0.02937 D14 2.13102 0.00017 0.00000 0.03923 0.03918 2.17019 D15 -2.11242 -0.00005 0.00000 0.03755 0.03754 -2.07488 D16 -2.28052 0.00010 0.00000 0.04269 0.04282 -2.23770 D17 -0.08215 0.00025 0.00000 0.04399 0.04402 -0.03814 D18 1.95760 0.00003 0.00000 0.04231 0.04238 1.99998 D19 1.96440 -0.00006 0.00000 0.04227 0.04233 2.00673 D20 -2.12042 0.00009 0.00000 0.04357 0.04353 -2.07689 D21 -0.08067 -0.00013 0.00000 0.04189 0.04189 -0.03878 D22 1.04833 0.00055 0.00000 0.05123 0.05112 1.09944 D23 -0.88416 0.00046 0.00000 0.03501 0.03497 -0.84919 D24 3.12059 0.00021 0.00000 0.04534 0.04528 -3.11731 D25 1.18810 0.00013 0.00000 0.02913 0.02914 1.21724 D26 -1.04837 0.00027 0.00000 0.04729 0.04712 -1.00125 D27 -2.98086 0.00018 0.00000 0.03107 0.03097 -2.94988 D28 -0.61334 -0.00019 0.00000 0.01694 0.01689 -0.59644 D29 2.78828 -0.00012 0.00000 -0.00357 -0.00334 2.78494 D30 1.19223 0.00018 0.00000 -0.00842 -0.00856 1.18366 D31 -1.68934 0.00026 0.00000 -0.02893 -0.02880 -1.71814 D32 2.97232 -0.00025 0.00000 -0.00115 -0.00131 2.97101 D33 0.09075 -0.00018 0.00000 -0.02166 -0.02154 0.06921 D34 1.59849 -0.00009 0.00000 -0.00140 -0.00165 1.59685 D35 -1.28307 -0.00002 0.00000 -0.02190 -0.02188 -1.30496 D36 1.21769 0.00012 0.00000 -0.02554 -0.02573 1.19197 D37 -0.97968 -0.00009 0.00000 -0.02760 -0.02765 -1.00733 D38 -2.99503 -0.00002 0.00000 -0.02642 -0.02652 -3.02155 D39 3.00382 0.00034 0.00000 -0.01549 -0.01556 2.98826 D40 0.80644 0.00013 0.00000 -0.01754 -0.01749 0.78896 D41 -1.20890 0.00020 0.00000 -0.01637 -0.01635 -1.22526 D42 -0.51938 0.00004 0.00000 -0.02687 -0.02690 -0.54629 D43 -2.71676 -0.00017 0.00000 -0.02892 -0.02883 -2.74559 D44 1.55108 -0.00010 0.00000 -0.02775 -0.02769 1.52339 D45 1.34725 -0.00064 0.00000 -0.04087 -0.04107 1.30618 D46 -0.85013 -0.00085 0.00000 -0.04293 -0.04299 -0.89312 D47 -2.86548 -0.00078 0.00000 -0.04176 -0.04186 -2.90733 D48 -1.13811 0.00030 0.00000 0.04825 0.04842 -1.08969 D49 0.79691 0.00037 0.00000 0.02936 0.02945 0.82636 D50 3.09270 -0.00012 0.00000 0.04582 0.04590 3.13860 D51 -1.25546 -0.00005 0.00000 0.02693 0.02693 -1.22854 D52 0.98501 -0.00042 0.00000 0.04480 0.04496 1.02997 D53 2.92003 -0.00036 0.00000 0.02591 0.02599 2.94602 D54 -2.81546 0.00040 0.00000 0.01050 0.01054 -2.80492 D55 0.59688 -0.00010 0.00000 0.00852 0.00857 0.60545 D56 1.68970 0.00097 0.00000 -0.00580 -0.00568 1.68402 D57 -1.18114 0.00047 0.00000 -0.00777 -0.00765 -1.18879 D58 -0.07033 0.00015 0.00000 -0.00230 -0.00224 -0.07257 D59 -2.94117 -0.00035 0.00000 -0.00428 -0.00421 -2.94538 D60 1.27501 0.00084 0.00000 0.00079 0.00101 1.27603 D61 -1.59583 0.00034 0.00000 -0.00119 -0.00096 -1.59678 D62 0.03334 0.00018 0.00000 -0.05071 -0.05079 -0.01745 D63 -1.76345 -0.00041 0.00000 -0.01548 -0.01554 -1.77899 D64 1.86065 -0.00096 0.00000 -0.01510 -0.01514 1.84551 D65 1.80842 0.00018 0.00000 -0.02860 -0.02866 1.77976 D66 0.01163 -0.00041 0.00000 0.00663 0.00659 0.01822 D67 -2.64746 -0.00097 0.00000 0.00701 0.00699 -2.64047 D68 -1.84097 0.00116 0.00000 -0.02378 -0.02384 -1.86481 D69 2.64542 0.00058 0.00000 0.01144 0.01141 2.65683 D70 -0.01366 0.00002 0.00000 0.01183 0.01181 -0.00185 D71 1.78679 0.00068 0.00000 0.02175 0.02146 1.80825 D72 -1.35988 0.00084 0.00000 0.03801 0.03782 -1.32206 D73 -0.15619 0.00138 0.00000 0.01466 0.01468 -0.14151 D74 2.98033 0.00154 0.00000 0.03091 0.03104 3.01137 D75 -2.82804 0.00039 0.00000 0.01317 0.01304 -2.81500 D76 0.30847 0.00056 0.00000 0.02943 0.02940 0.33787 D77 -1.77318 -0.00124 0.00000 -0.01557 -0.01541 -1.78859 D78 1.37571 -0.00122 0.00000 -0.01797 -0.01780 1.35791 D79 0.13690 -0.00070 0.00000 -0.02499 -0.02502 0.11188 D80 -2.99740 -0.00069 0.00000 -0.02739 -0.02742 -3.02481 D81 2.84558 -0.00097 0.00000 -0.02445 -0.02442 2.82116 D82 -0.28872 -0.00095 0.00000 -0.02684 -0.02682 -0.31553 D83 -0.00685 -0.00024 0.00000 -0.00377 -0.00379 -0.01064 D84 2.87064 0.00057 0.00000 0.00884 0.00898 2.87961 D85 -2.88549 0.00013 0.00000 -0.01347 -0.01331 -2.89880 D86 -0.00801 0.00094 0.00000 -0.00086 -0.00054 -0.00854 D87 -0.23994 0.00161 0.00000 0.03434 0.03450 -0.20544 D88 2.89514 0.00160 0.00000 0.03644 0.03661 2.93175 D89 0.24673 -0.00192 0.00000 -0.03108 -0.03117 0.21556 D90 -2.89033 -0.00207 0.00000 -0.04562 -0.04572 -2.93606 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.126921 0.001800 NO RMS Displacement 0.024142 0.001200 NO Predicted change in Energy=-1.056048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023828 -0.630290 0.235959 2 6 0 -0.152538 0.184741 1.506664 3 6 0 2.433864 0.092372 0.645527 4 6 0 1.502947 -0.705574 -0.247235 5 1 0 -0.411976 -1.612418 0.337483 6 1 0 -0.556243 -0.114716 -0.521742 7 1 0 1.833974 -1.726293 -0.355976 8 1 0 1.569161 -0.259288 -1.234066 9 6 0 1.006941 -1.136989 2.930240 10 6 0 2.316591 -1.176981 2.518377 11 1 0 3.484344 -0.034425 0.457492 12 1 0 -1.117774 0.129381 1.973169 13 6 0 1.985481 1.216578 1.277993 14 1 0 2.653307 1.963672 1.659959 15 6 0 0.663774 1.273814 1.729907 16 1 0 0.327231 2.016586 2.427817 17 6 0 2.520837 -2.469474 1.816611 18 6 0 0.353328 -2.399444 2.529657 19 8 0 1.268626 -3.074563 1.719262 20 8 0 3.511047 -2.975731 1.390641 21 8 0 -0.725015 -2.840888 2.777626 22 1 0 0.638307 -0.597317 3.776994 23 1 0 3.152681 -0.692918 2.957553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519892 0.000000 3 C 2.549168 2.727556 0.000000 4 C 1.557862 2.570885 1.516690 0.000000 5 H 1.079262 2.159646 3.331667 2.197997 0.000000 6 H 1.084625 2.089757 3.216542 2.159799 1.732683 7 H 2.197326 3.326817 2.161115 1.078551 2.353327 8 H 2.164872 3.266957 2.098629 1.085077 2.868036 9 C 2.912457 2.262284 2.960971 3.244763 2.993617 10 C 3.281016 2.995738 2.265519 2.921104 3.520082 11 H 3.518423 3.791531 1.074683 2.207491 4.205446 12 H 2.213200 1.073486 3.791851 3.534900 2.491481 13 C 2.888743 2.384974 1.365613 2.500765 3.825647 14 H 3.958608 3.325787 2.139858 3.476434 4.892169 15 C 2.503402 1.379232 2.388493 2.920835 3.380298 16 H 3.449964 2.105791 3.364084 3.993541 4.252716 17 C 3.480820 3.779928 2.818166 2.899466 3.394666 18 C 2.915394 2.824965 3.753361 3.449919 2.451678 19 O 3.118362 3.562017 3.541210 3.087738 2.621375 20 O 4.358334 4.839824 3.335982 3.445100 4.284609 21 O 3.450736 3.331292 4.809197 4.321245 2.749805 22 H 3.594106 2.528131 3.675021 4.117492 3.736811 23 H 4.147375 3.714814 2.545358 3.604505 4.518521 6 7 8 9 10 6 H 0.000000 7 H 2.887525 0.000000 8 H 2.246252 1.730108 0.000000 9 C 3.924891 3.439547 4.292772 0.000000 10 C 4.315542 2.965901 3.934671 1.373468 0.000000 11 H 4.158328 2.499574 2.565123 3.669830 2.629891 12 H 2.568945 4.193001 4.202027 2.652186 3.714659 13 C 3.386998 3.369466 2.943117 3.037554 2.716120 14 H 4.402355 4.283824 3.806875 3.733395 3.273219 15 C 2.913139 3.836785 3.457638 2.714872 3.059392 16 H 3.744713 4.901931 4.486800 3.264885 3.763592 17 C 4.525616 2.396713 3.885516 2.303815 1.484833 18 C 3.918971 3.312450 4.497124 1.476980 2.312778 19 O 4.136779 2.538517 4.091240 2.299813 2.310332 20 O 5.327801 2.724764 4.247242 3.467258 2.435983 21 O 4.283261 4.196452 5.293540 2.434385 3.476659 22 H 4.487648 4.448107 5.107981 1.069640 2.176411 23 H 5.118197 3.712995 4.501693 2.191380 1.061245 11 12 13 14 15 11 H 0.000000 12 H 4.848051 0.000000 13 C 2.117739 3.360871 0.000000 14 H 2.475670 4.205208 1.072399 0.000000 15 C 3.359485 2.131388 1.398002 2.106902 0.000000 16 H 4.249257 2.419977 2.170692 2.450109 1.073337 17 C 2.950426 4.474153 3.763468 4.437891 4.179521 18 C 4.437391 2.978049 4.160072 5.008299 3.772108 19 O 3.967860 4.003077 4.372927 5.225387 4.390255 20 O 3.085897 5.604198 4.462677 5.020553 5.126469 21 O 5.565784 3.102242 5.104773 5.978799 4.467350 22 H 4.408613 2.620247 3.368990 3.885966 2.773507 23 H 2.606515 4.458921 2.798116 2.998433 3.401442 16 17 18 19 20 16 H 0.000000 17 C 5.030926 0.000000 18 C 4.417282 2.282856 0.000000 19 O 5.225713 1.394145 1.396529 0.000000 20 O 6.011293 1.190908 3.405973 2.268526 0.000000 21 O 4.982433 3.405444 1.191295 2.269216 4.459386 22 H 2.957962 3.300302 2.210142 3.281510 4.427659 23 H 3.950343 2.203889 3.306313 3.279521 2.791929 21 22 23 21 O 0.000000 22 H 2.809091 0.000000 23 H 4.436516 2.646262 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.976133 0.768207 1.441088 2 6 0 -1.400576 1.346092 0.100950 3 6 0 -1.338372 -1.380698 0.118496 4 6 0 -0.916464 -0.788490 1.449522 5 1 0 -0.048126 1.203708 1.778650 6 1 0 -1.737016 1.083775 2.146697 7 1 0 0.053705 -1.147295 1.754975 8 1 0 -1.621793 -1.159175 2.186065 9 6 0 0.371569 0.683555 -1.139404 10 6 0 0.403602 -0.689457 -1.154411 11 1 0 -1.181192 -2.437907 0.006484 12 1 0 -1.296150 2.408754 -0.009584 13 6 0 -2.265758 -0.743718 -0.655526 14 1 0 -2.809741 -1.248616 -1.429606 15 6 0 -2.303679 0.653586 -0.678230 16 1 0 -2.838846 1.201320 -1.430317 17 6 0 1.450275 -1.118526 -0.192587 18 6 0 1.402685 1.163829 -0.197275 19 8 0 1.890786 0.032220 0.459621 20 8 0 1.895127 -2.197763 0.043244 21 8 0 1.802148 2.260653 0.040612 22 1 0 0.070324 1.306782 -1.954860 23 1 0 0.141457 -1.338522 -1.952054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009563 0.9030210 0.6910606 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0550821010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.601820603 A.U. after 13 cycles Convg = 0.8229D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002802233 -0.000318021 -0.000526448 2 6 0.008914027 0.004844812 -0.000121223 3 6 0.006540439 -0.001703253 -0.000107197 4 6 -0.001344171 0.000913184 0.001803067 5 1 0.000286801 -0.000131414 -0.000258278 6 1 -0.000541521 -0.000389906 -0.000359581 7 1 -0.000133005 0.000320048 0.000001740 8 1 -0.000032639 0.000461093 0.000585046 9 6 -0.001394503 0.005271410 0.010425871 10 6 -0.003803177 -0.006811074 -0.007564102 11 1 -0.000297223 0.000862768 -0.000277629 12 1 0.000042244 -0.000339387 0.000541318 13 6 -0.006850172 0.010903632 0.008254541 14 1 0.005833438 -0.002293412 -0.003036250 15 6 -0.012409185 -0.013801547 -0.004689621 16 1 0.005927383 0.002855974 -0.001018386 17 6 0.002435337 0.001654369 0.002465249 18 6 -0.001073568 -0.000192631 -0.001599232 19 8 0.000506711 -0.003971577 0.002449283 20 8 -0.000200648 0.000053425 -0.002443471 21 8 0.000112972 0.000930331 -0.001382729 22 1 0.000343647 -0.002225612 -0.004140802 23 1 -0.000060953 0.003106788 0.000998834 ------------------------------------------------------------------- Cartesian Forces: Max 0.013801547 RMS 0.004165845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008055930 RMS 0.001442893 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 28 29 30 31 32 Eigenvalues --- -0.09106 0.00014 0.00034 0.00202 0.00764 Eigenvalues --- 0.01122 0.01272 0.01357 0.01602 0.01860 Eigenvalues --- 0.01936 0.02184 0.02377 0.02482 0.03131 Eigenvalues --- 0.03182 0.03332 0.03702 0.04111 0.04294 Eigenvalues --- 0.04390 0.04701 0.04943 0.05008 0.05241 Eigenvalues --- 0.05696 0.07164 0.07294 0.07606 0.08107 Eigenvalues --- 0.08380 0.08833 0.11431 0.11683 0.12781 Eigenvalues --- 0.14831 0.16570 0.16673 0.18682 0.20179 Eigenvalues --- 0.22931 0.23057 0.25024 0.26835 0.27592 Eigenvalues --- 0.28939 0.30399 0.31248 0.33351 0.33704 Eigenvalues --- 0.35116 0.35451 0.36597 0.37001 0.37847 Eigenvalues --- 0.37879 0.37954 0.38110 0.38330 0.38393 Eigenvalues --- 0.63711 1.03212 1.042621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00142 -0.00074 0.00170 -0.00339 0.46845 R6 R7 R8 R9 R10 1 -0.00002 -0.09990 0.13262 0.00222 0.51616 R11 R12 R13 R14 R15 1 0.00426 -0.11422 0.11127 0.00096 -0.00273 R16 R17 R18 R19 R20 1 -0.09597 0.00385 -0.04279 0.01471 -0.06201 R21 R22 R23 R24 R25 1 0.00078 0.19902 0.00081 -0.01217 -0.00209 R26 R27 A1 A2 A3 1 -0.00091 -0.00169 0.00954 0.01208 -0.02679 A4 A5 A6 A7 A8 1 0.01183 -0.00884 -0.00170 -0.03998 -0.00175 A9 A10 A11 A12 A13 1 0.04801 -0.05928 -0.05394 0.01137 -0.01220 A14 A15 A16 A17 A18 1 -0.02603 -0.00461 -0.05002 -0.00976 0.04598 A19 A20 A21 A22 A23 1 -0.07200 0.00660 -0.00283 -0.01803 0.02009 A24 A25 A26 A27 A28 1 -0.00348 0.00034 0.00765 -0.01216 0.01536 A29 A30 A31 A32 A33 1 -0.00957 -0.00372 -0.03802 0.03327 0.01310 A34 A35 A36 A37 A38 1 0.04121 0.03238 -0.00420 0.02365 0.00472 A39 A40 A41 A42 A43 1 0.07515 0.00748 0.03895 -0.01123 -0.03769 A44 A45 A46 A47 A48 1 -0.01917 0.03731 -0.02060 0.00612 -0.01410 A49 A50 A51 A52 A53 1 0.00803 0.00336 -0.00627 0.00268 -0.02123 D1 D2 D3 D4 D5 1 -0.06965 0.01478 -0.06832 -0.05684 -0.03593 D6 D7 D8 D9 D10 1 0.04850 -0.03460 -0.02312 -0.04700 0.03743 D11 D12 D13 D14 D15 1 -0.04567 -0.03419 0.01140 0.03818 0.03059 D16 D17 D18 D19 D20 1 -0.02257 0.00421 -0.00338 -0.02186 0.00492 D21 D22 D23 D24 D25 1 -0.00266 0.02499 0.00674 -0.00159 -0.01984 D26 D27 D28 D29 D30 1 -0.02035 -0.03860 0.07916 0.09296 0.04792 D31 D32 D33 D34 D35 1 0.06172 -0.01062 0.00318 0.02027 0.03406 D36 D37 D38 D39 D40 1 0.02210 -0.00048 0.00160 0.00030 -0.02228 D41 D42 D43 D44 D45 1 -0.02020 0.04435 0.02177 0.02386 0.02097 D46 D47 D48 D49 D50 1 -0.00161 0.00047 -0.01783 -0.00554 0.00227 D51 D52 D53 D54 D55 1 0.01456 0.02020 0.03249 -0.10672 -0.05655 D56 D57 D58 D59 D60 1 -0.05524 -0.00507 -0.05817 -0.00800 -0.03301 D61 D62 D63 D64 D65 1 0.01716 -0.00020 -0.02651 -0.21795 0.02711 D66 D67 D68 D69 D70 1 0.00081 -0.19063 0.21193 0.18563 -0.00581 D71 D72 D73 D74 D75 1 -0.01157 0.01234 0.01310 0.03701 -0.16231 D76 D77 D78 D79 D80 1 -0.13840 -0.01912 -0.03232 -0.01410 -0.02730 D81 D82 D83 D84 D85 1 0.17943 0.16623 -0.01023 -0.01632 0.02572 D86 D87 D88 D89 D90 1 0.01963 0.02677 0.03855 -0.02669 -0.04800 RFO step: Lambda0=1.295289910D-05 Lambda=-3.22075871D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.01889055 RMS(Int)= 0.00056409 Iteration 2 RMS(Cart)= 0.00068673 RMS(Int)= 0.00021389 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00021389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87218 -0.00053 0.00000 -0.00067 -0.00064 2.87154 R2 2.94393 -0.00022 0.00000 0.00162 0.00151 2.94544 R3 2.03951 -0.00002 0.00000 0.00004 0.00004 2.03955 R4 2.04964 0.00036 0.00000 0.00028 0.00028 2.04993 R5 4.27510 0.00132 0.00000 -0.01279 -0.01291 4.26219 R6 2.02859 0.00021 0.00000 0.00091 0.00091 2.02951 R7 2.60637 -0.00609 0.00000 -0.01314 -0.01307 2.59330 R8 4.77748 -0.00091 0.00000 -0.01577 -0.01581 4.76166 R9 2.86613 0.00005 0.00000 0.00389 0.00379 2.86992 R10 4.28121 0.00015 0.00000 0.00635 0.00672 4.28793 R11 2.03086 -0.00034 0.00000 -0.00084 -0.00084 2.03002 R12 2.58063 0.00227 0.00000 0.00436 0.00442 2.58505 R13 4.81003 -0.00079 0.00000 -0.04141 -0.04165 4.76838 R14 2.03817 -0.00034 0.00000 0.00028 0.00028 2.03844 R15 2.05050 -0.00034 0.00000 -0.00012 -0.00012 2.05038 R16 2.59548 0.00093 0.00000 -0.00039 -0.00039 2.59509 R17 2.79109 0.00150 0.00000 0.00986 0.00977 2.80086 R18 2.02133 -0.00422 0.00000 -0.00585 -0.00580 2.01553 R19 2.80593 -0.00022 0.00000 -0.00747 -0.00736 2.79857 R20 2.00546 0.00239 0.00000 0.00344 0.00351 2.00897 R21 2.02654 0.00095 0.00000 0.00065 0.00065 2.02719 R22 2.64184 -0.00037 0.00000 -0.00433 -0.00420 2.63764 R23 2.02831 -0.00054 0.00000 -0.00054 -0.00054 2.02777 R24 2.63455 0.00137 0.00000 0.00406 0.00410 2.63865 R25 2.25049 0.00068 0.00000 0.00010 0.00010 2.25059 R26 2.63906 0.00112 0.00000 -0.00240 -0.00248 2.63657 R27 2.25122 -0.00073 0.00000 -0.00051 -0.00051 2.25071 A1 1.97730 -0.00195 0.00000 -0.00692 -0.00685 1.97045 A2 1.94172 0.00088 0.00000 0.00140 0.00136 1.94308 A3 1.84117 0.00067 0.00000 0.00587 0.00586 1.84703 A4 1.94829 0.00048 0.00000 0.00041 0.00040 1.94869 A5 1.89028 0.00050 0.00000 0.00171 0.00169 1.89197 A6 1.85701 -0.00049 0.00000 -0.00182 -0.00181 1.85520 A7 1.72473 0.00093 0.00000 -0.00094 -0.00092 1.72381 A8 2.02640 -0.00045 0.00000 -0.00279 -0.00284 2.02356 A9 2.08297 0.00054 0.00000 0.00235 0.00226 2.08524 A10 2.15150 -0.00002 0.00000 -0.00114 -0.00112 2.15038 A11 1.72870 -0.00076 0.00000 0.00185 0.00189 1.73060 A12 1.62696 0.00017 0.00000 0.00804 0.00805 1.63501 A13 2.09735 -0.00021 0.00000 -0.00328 -0.00321 2.09414 A14 1.44553 -0.00031 0.00000 0.00118 0.00120 1.44673 A15 1.48445 0.00052 0.00000 0.00732 0.00739 1.49184 A16 1.73154 -0.00069 0.00000 -0.02462 -0.02450 1.70704 A17 2.02072 0.00076 0.00000 0.00270 0.00270 2.02341 A18 2.09924 -0.00116 0.00000 -0.00036 -0.00037 2.09888 A19 2.14800 0.00017 0.00000 -0.01753 -0.01756 2.13044 A20 1.70029 0.00026 0.00000 0.01052 0.01045 1.71075 A21 1.63222 0.00081 0.00000 0.00415 0.00400 1.63622 A22 2.09336 0.00023 0.00000 0.00152 0.00151 2.09487 A23 1.41667 0.00028 0.00000 0.01170 0.01175 1.42843 A24 1.49675 0.00015 0.00000 -0.00280 -0.00294 1.49381 A25 1.95494 0.00171 0.00000 0.00652 0.00645 1.96138 A26 1.94810 -0.00057 0.00000 -0.00080 -0.00080 1.94729 A27 1.89668 -0.00045 0.00000 -0.00001 0.00005 1.89673 A28 1.94858 -0.00045 0.00000 -0.00337 -0.00334 1.94525 A29 1.85614 -0.00077 0.00000 -0.00346 -0.00345 1.85269 A30 1.85336 0.00045 0.00000 0.00074 0.00071 1.85407 A31 1.89339 -0.00093 0.00000 -0.00847 -0.00847 1.88492 A32 1.67288 0.00048 0.00000 0.00088 0.00104 1.67393 A33 1.89205 -0.00094 0.00000 -0.00642 -0.00683 1.88522 A34 2.19038 0.00113 0.00000 0.00935 0.00950 2.19988 A35 2.08684 0.00011 0.00000 0.00135 0.00149 2.08833 A36 1.85557 0.00035 0.00000 0.00979 0.00967 1.86524 A37 1.66081 0.00125 0.00000 0.01257 0.01253 1.67333 A38 1.87364 0.00113 0.00000 0.01158 0.01119 1.88483 A39 2.23173 -0.00187 0.00000 -0.01954 -0.01957 2.21216 A40 2.07631 0.00072 0.00000 0.01339 0.01368 2.08999 A41 2.13412 -0.00521 0.00000 -0.03604 -0.03633 2.09779 A42 2.08729 -0.00284 0.00000 -0.00412 -0.00419 2.08310 A43 2.03208 0.00797 0.00000 0.04608 0.04620 2.07827 A44 2.06566 0.00332 0.00000 0.00889 0.00889 2.07454 A45 2.05568 0.00480 0.00000 0.03367 0.03379 2.08947 A46 2.13526 -0.00806 0.00000 -0.04032 -0.04048 2.09478 A47 1.86215 -0.00017 0.00000 0.00012 -0.00066 1.86149 A48 2.28294 0.00102 0.00000 0.00550 0.00581 2.28875 A49 2.13808 -0.00085 0.00000 -0.00554 -0.00524 2.13285 A50 1.85517 0.00045 0.00000 0.00640 0.00540 1.86057 A51 2.29276 -0.00019 0.00000 -0.00401 -0.00351 2.28924 A52 2.13521 -0.00026 0.00000 -0.00244 -0.00194 2.13326 A53 1.91595 -0.00013 0.00000 0.00826 0.00694 1.92290 D1 -1.13845 -0.00036 0.00000 -0.00345 -0.00346 -1.14192 D2 -2.96528 0.00014 0.00000 -0.00426 -0.00432 -2.96959 D3 0.58534 0.00052 0.00000 0.00599 0.00600 0.59134 D4 -1.23874 -0.00064 0.00000 -0.00543 -0.00549 -1.24423 D5 1.07334 -0.00055 0.00000 -0.00732 -0.00731 1.06604 D6 -0.75348 -0.00006 0.00000 -0.00813 -0.00816 -0.76164 D7 2.79714 0.00033 0.00000 0.00212 0.00215 2.79930 D8 0.97306 -0.00083 0.00000 -0.00930 -0.00933 0.96373 D9 3.07994 -0.00033 0.00000 -0.00550 -0.00549 3.07446 D10 1.25312 0.00017 0.00000 -0.00631 -0.00634 1.24678 D11 -1.47944 0.00055 0.00000 0.00394 0.00397 -1.47547 D12 2.97966 -0.00061 0.00000 -0.00748 -0.00751 2.97215 D13 -0.02937 -0.00013 0.00000 -0.01342 -0.01341 -0.04279 D14 2.17019 0.00015 0.00000 -0.01343 -0.01344 2.15675 D15 -2.07488 0.00009 0.00000 -0.01300 -0.01300 -2.08788 D16 -2.23770 -0.00014 0.00000 -0.01004 -0.01005 -2.24775 D17 -0.03814 0.00014 0.00000 -0.01005 -0.01008 -0.04821 D18 1.99998 0.00008 0.00000 -0.00962 -0.00964 1.99034 D19 2.00673 -0.00013 0.00000 -0.00911 -0.00910 1.99763 D20 -2.07689 0.00016 0.00000 -0.00912 -0.00913 -2.08602 D21 -0.03878 0.00010 0.00000 -0.00869 -0.00869 -0.04747 D22 1.09944 0.00004 0.00000 -0.00330 -0.00339 1.09605 D23 -0.84919 0.00109 0.00000 0.00535 0.00560 -0.84359 D24 -3.11731 -0.00039 0.00000 -0.00598 -0.00611 -3.12343 D25 1.21724 0.00066 0.00000 0.00267 0.00287 1.22011 D26 -1.00125 -0.00069 0.00000 -0.00727 -0.00729 -1.00854 D27 -2.94988 0.00036 0.00000 0.00138 0.00170 -2.94819 D28 -0.59644 -0.00089 0.00000 -0.00229 -0.00234 -0.59879 D29 2.78494 -0.00005 0.00000 -0.00648 -0.00679 2.77815 D30 1.18366 0.00038 0.00000 0.00175 0.00174 1.18541 D31 -1.71814 0.00123 0.00000 -0.00243 -0.00270 -1.72084 D32 2.97101 -0.00044 0.00000 0.00819 0.00823 2.97924 D33 0.06921 0.00040 0.00000 0.00400 0.00378 0.07299 D34 1.59685 -0.00043 0.00000 0.00167 0.00171 1.59856 D35 -1.30496 0.00041 0.00000 -0.00252 -0.00274 -1.30769 D36 1.19197 0.00032 0.00000 0.00863 0.00857 1.20054 D37 -1.00733 0.00010 0.00000 0.00723 0.00722 -1.00011 D38 -3.02155 0.00024 0.00000 0.01009 0.01006 -3.01149 D39 2.98826 0.00046 0.00000 0.00830 0.00820 2.99646 D40 0.78896 0.00024 0.00000 0.00691 0.00686 0.79582 D41 -1.22526 0.00038 0.00000 0.00976 0.00969 -1.21556 D42 -0.54629 0.00009 0.00000 0.01904 0.01901 -0.52727 D43 -2.74559 -0.00013 0.00000 0.01765 0.01767 -2.72792 D44 1.52339 0.00001 0.00000 0.02050 0.02050 1.54389 D45 1.30618 -0.00054 0.00000 0.00077 0.00075 1.30693 D46 -0.89312 -0.00076 0.00000 -0.00063 -0.00060 -0.89372 D47 -2.90733 -0.00062 0.00000 0.00223 0.00224 -2.90510 D48 -1.08969 -0.00029 0.00000 -0.01367 -0.01375 -1.10344 D49 0.82636 0.00141 0.00000 0.00490 0.00466 0.83102 D50 3.13860 -0.00099 0.00000 -0.01341 -0.01338 3.12522 D51 -1.22854 0.00072 0.00000 0.00516 0.00503 -1.22350 D52 1.02997 -0.00142 0.00000 -0.01731 -0.01732 1.01264 D53 2.94602 0.00029 0.00000 0.00126 0.00109 2.94710 D54 -2.80492 0.00069 0.00000 0.01872 0.01834 -2.78658 D55 0.60545 -0.00016 0.00000 -0.01464 -0.01460 0.59085 D56 1.68402 0.00124 0.00000 0.04515 0.04471 1.72873 D57 -1.18879 0.00039 0.00000 0.01180 0.01177 -1.17702 D58 -0.07257 0.00041 0.00000 0.03014 0.02983 -0.04274 D59 -2.94538 -0.00044 0.00000 -0.00321 -0.00311 -2.94849 D60 1.27603 0.00078 0.00000 0.04184 0.04152 1.31755 D61 -1.59678 -0.00008 0.00000 0.00848 0.00857 -1.58821 D62 -0.01745 0.00130 0.00000 0.01371 0.01371 -0.00374 D63 -1.77899 -0.00063 0.00000 -0.00802 -0.00810 -1.78709 D64 1.84551 -0.00096 0.00000 -0.02568 -0.02548 1.82003 D65 1.77976 0.00106 0.00000 0.00847 0.00858 1.78833 D66 0.01822 -0.00086 0.00000 -0.01326 -0.01323 0.00499 D67 -2.64047 -0.00119 0.00000 -0.03091 -0.03061 -2.67108 D68 -1.86481 0.00162 0.00000 0.01681 0.01679 -1.84802 D69 2.65683 -0.00031 0.00000 -0.00492 -0.00502 2.65182 D70 -0.00185 -0.00064 0.00000 -0.02258 -0.02240 -0.02425 D71 1.80825 0.00046 0.00000 0.04886 0.04886 1.85711 D72 -1.32206 0.00008 0.00000 0.05336 0.05327 -1.26879 D73 -0.14151 0.00150 0.00000 0.05922 0.05923 -0.08228 D74 3.01137 0.00112 0.00000 0.06373 0.06364 3.07501 D75 -2.81500 0.00061 0.00000 0.04858 0.04871 -2.76629 D76 0.33787 0.00023 0.00000 0.05308 0.05313 0.39100 D77 -1.78859 -0.00116 0.00000 -0.05532 -0.05528 -1.84387 D78 1.35791 -0.00137 0.00000 -0.07559 -0.07568 1.28223 D79 0.11188 -0.00011 0.00000 -0.03800 -0.03787 0.07401 D80 -3.02481 -0.00031 0.00000 -0.05827 -0.05826 -3.08308 D81 2.82116 -0.00067 0.00000 -0.03289 -0.03271 2.78845 D82 -0.31553 -0.00088 0.00000 -0.05316 -0.05310 -0.36864 D83 -0.01064 -0.00023 0.00000 0.00298 0.00307 -0.00757 D84 2.87961 0.00084 0.00000 0.01849 0.01833 2.89795 D85 -2.89880 0.00085 0.00000 -0.01655 -0.01718 -2.91597 D86 -0.00854 0.00192 0.00000 -0.00105 -0.00191 -0.01046 D87 -0.20544 0.00113 0.00000 0.07677 0.07679 -0.12865 D88 2.93175 0.00132 0.00000 0.09500 0.09498 3.02674 D89 0.21556 -0.00157 0.00000 -0.08381 -0.08403 0.13153 D90 -2.93606 -0.00124 0.00000 -0.08782 -0.08798 -3.02403 Item Value Threshold Converged? Maximum Force 0.008056 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.098850 0.001800 NO RMS Displacement 0.018855 0.001200 NO Predicted change in Energy=-1.717001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024756 -0.634787 0.244498 2 6 0 -0.148541 0.181010 1.514727 3 6 0 2.438244 0.106635 0.649101 4 6 0 1.506839 -0.706627 -0.232671 5 1 0 -0.408646 -1.617884 0.347116 6 1 0 -0.555648 -0.124201 -0.516535 7 1 0 1.843995 -1.726897 -0.327340 8 1 0 1.573966 -0.271786 -1.224467 9 6 0 1.001335 -1.142966 2.933157 10 6 0 2.307069 -1.185193 2.509928 11 1 0 3.488683 -0.011994 0.458071 12 1 0 -1.115866 0.128719 1.978362 13 6 0 1.980587 1.227491 1.285906 14 1 0 2.671519 1.971996 1.631012 15 6 0 0.659480 1.268236 1.734482 16 1 0 0.349401 2.031046 2.422529 17 6 0 2.521040 -2.475025 1.814424 18 6 0 0.346222 -2.408476 2.525619 19 8 0 1.281354 -3.116016 1.769616 20 8 0 3.501419 -2.955219 1.338332 21 8 0 -0.750220 -2.825435 2.731784 22 1 0 0.632355 -0.605865 3.777522 23 1 0 3.133380 -0.676925 2.944739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519553 0.000000 3 C 2.557017 2.728791 0.000000 4 C 1.558660 2.565460 1.518694 0.000000 5 H 1.079281 2.160322 3.342147 2.199006 0.000000 6 H 1.084775 2.094019 3.221084 2.161863 1.731643 7 H 2.197575 3.317156 2.160650 1.078697 2.353969 8 H 2.165567 3.267299 2.097721 1.085012 2.865764 9 C 2.905313 2.255454 2.973739 3.235490 2.983488 10 C 3.262525 2.981100 2.269076 2.896764 3.498583 11 H 3.525943 3.792515 1.074238 2.210734 4.216677 12 H 2.211390 1.073969 3.794618 3.530589 2.492338 13 C 2.894457 2.383415 1.367951 2.504262 3.832221 14 H 3.965236 3.342737 2.120882 3.464797 4.901331 15 C 2.498885 1.372316 2.385659 2.913382 3.375702 16 H 3.457728 2.120067 3.348384 3.985551 4.265755 17 C 3.476000 3.777698 2.833690 2.889019 3.386849 18 C 2.907375 2.823497 3.771427 3.442599 2.437363 19 O 3.171990 3.602770 3.602697 3.140884 2.669083 20 O 4.320655 4.815523 3.313658 3.391543 4.249657 21 O 3.403839 3.298782 4.806340 4.286217 2.694716 22 H 3.585006 2.519764 3.681835 4.105670 3.724990 23 H 4.117842 3.681303 2.523318 3.569657 4.492104 6 7 8 9 10 6 H 0.000000 7 H 2.891836 0.000000 8 H 2.249046 1.730636 0.000000 9 C 3.919496 3.417879 4.286339 0.000000 10 C 4.298875 2.925401 3.913752 1.373262 0.000000 11 H 4.161617 2.502551 2.562141 3.686740 2.642485 12 H 2.569499 4.185732 4.201633 2.647897 3.704782 13 C 3.392396 3.368921 2.952143 3.048186 2.725044 14 H 4.406882 4.266351 3.793803 3.766708 3.297448 15 C 2.912472 3.824266 3.458805 2.714329 3.055352 16 H 3.755303 4.890576 4.483657 3.280262 3.766205 17 C 4.519485 2.367538 3.871184 2.309859 1.480937 18 C 3.909729 3.293516 4.487309 1.482152 2.311187 19 O 4.189513 2.577487 4.140024 2.307632 2.308296 20 O 5.283463 2.651470 4.181367 3.475363 2.435590 21 O 4.229196 4.158723 5.251180 2.437047 3.476583 22 H 4.481325 4.424328 5.100797 1.066572 2.178780 23 H 5.088698 3.670348 4.469696 2.182417 1.063103 11 12 13 14 15 11 H 0.000000 12 H 4.851078 0.000000 13 C 2.120375 3.357799 0.000000 14 H 2.445356 4.226418 1.072741 0.000000 15 C 3.357469 2.123636 1.395780 2.134077 0.000000 16 H 4.229445 2.441954 2.144384 2.454021 1.073051 17 C 2.973642 4.475874 3.778894 4.453345 4.181363 18 C 4.460150 2.979019 4.174720 5.039431 3.773889 19 O 4.028325 4.039622 4.425941 5.276328 4.428276 20 O 3.072067 5.589243 4.450926 5.005182 5.105989 21 O 5.572568 3.070565 5.096477 5.994609 4.442973 22 H 4.419281 2.613975 3.374473 3.925692 2.772544 23 H 2.598440 4.431595 2.776231 2.992653 3.371728 16 17 18 19 20 16 H 0.000000 17 C 5.038897 0.000000 18 C 4.440721 2.289117 0.000000 19 O 5.271346 1.396316 1.395215 0.000000 20 O 5.997795 1.190963 3.415237 2.267278 0.000000 21 O 4.989010 3.415476 1.191027 2.266605 4.476045 22 H 2.978148 3.303732 2.213265 3.279291 4.438540 23 H 3.918718 2.210370 3.307896 3.280256 2.811872 21 22 23 21 O 0.000000 22 H 2.816305 0.000000 23 H 4.443399 2.636987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.948987 0.775735 1.441573 2 6 0 -1.383081 1.354086 0.105118 3 6 0 -1.361136 -1.374572 0.120723 4 6 0 -0.903156 -0.782251 1.442026 5 1 0 -0.012676 1.201759 1.768181 6 1 0 -1.696238 1.096549 2.159508 7 1 0 0.071176 -1.150278 1.722778 8 1 0 -1.594267 -1.149929 2.193311 9 6 0 0.370848 0.684840 -1.145049 10 6 0 0.390281 -0.688280 -1.148232 11 1 0 -1.222301 -2.433761 0.007451 12 1 0 -1.275130 2.417016 -0.004137 13 6 0 -2.287498 -0.719964 -0.643890 14 1 0 -2.849624 -1.253960 -1.385265 15 6 0 -2.299510 0.675688 -0.658546 16 1 0 -2.857858 1.199922 -1.410121 17 6 0 1.443207 -1.133069 -0.206593 18 6 0 1.416230 1.155889 -0.205866 19 8 0 1.949764 0.018018 0.400118 20 8 0 1.841898 -2.221834 0.065491 21 8 0 1.790339 2.253914 0.064185 22 1 0 0.068067 1.310074 -1.954359 23 1 0 0.089644 -1.326802 -1.943276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016636 0.9054201 0.6895708 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0772708577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603359206 A.U. after 13 cycles Convg = 0.8461D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528461 0.000229495 -0.000603980 2 6 0.002560838 0.001716438 0.000130590 3 6 0.001167538 -0.002490322 0.000881659 4 6 -0.000467259 0.000839387 0.000362372 5 1 0.000167141 0.000014064 -0.000034394 6 1 -0.000294367 -0.000034682 0.000021498 7 1 -0.000010519 0.000691656 -0.000801175 8 1 -0.000295191 0.000124504 0.000214224 9 6 -0.000567279 0.000181179 0.003765748 10 6 -0.000974951 -0.001086440 -0.001312727 11 1 -0.000189699 0.000429977 -0.000413381 12 1 0.000345008 -0.000580388 0.000629466 13 6 0.000162520 0.003458040 -0.000272012 14 1 0.000920695 -0.000439565 0.000293101 15 6 -0.003915968 -0.002637316 -0.001666802 16 1 0.001123673 0.000425566 -0.000067347 17 6 0.000051446 0.000052662 0.001508717 18 6 0.000559401 -0.000181206 0.000350471 19 8 0.000297085 -0.000416606 0.000208997 20 8 0.000302401 -0.000206205 -0.000425105 21 8 -0.000257655 0.000233684 -0.000249076 22 1 -0.000112314 -0.000748711 -0.002503164 23 1 -0.000044082 0.000424792 -0.000017680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003915968 RMS 0.001147849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002148703 RMS 0.000453346 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 27 28 29 30 31 32 33 Eigenvalues --- -0.08408 -0.00028 0.00213 0.00253 0.00778 Eigenvalues --- 0.01118 0.01229 0.01452 0.01573 0.01906 Eigenvalues --- 0.01958 0.02289 0.02391 0.02591 0.03168 Eigenvalues --- 0.03372 0.03495 0.03790 0.04132 0.04382 Eigenvalues --- 0.04418 0.04783 0.05006 0.05155 0.05346 Eigenvalues --- 0.06122 0.07177 0.07368 0.07660 0.08042 Eigenvalues --- 0.08380 0.09095 0.11583 0.11831 0.12897 Eigenvalues --- 0.15013 0.16584 0.16757 0.18703 0.20222 Eigenvalues --- 0.22925 0.23113 0.25040 0.26973 0.27694 Eigenvalues --- 0.29191 0.30589 0.31505 0.33361 0.33842 Eigenvalues --- 0.35180 0.35620 0.36598 0.37005 0.37857 Eigenvalues --- 0.37898 0.37961 0.38121 0.38335 0.38403 Eigenvalues --- 0.63737 1.03218 1.042741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00118 0.00033 0.00212 -0.00350 0.44907 R6 R7 R8 R9 R10 1 0.00000 -0.09908 0.14193 0.00313 0.51151 R11 R12 R13 R14 R15 1 0.00483 -0.11944 0.11485 0.00301 -0.00238 R16 R17 R18 R19 R20 1 -0.09380 0.00388 -0.03260 0.01532 -0.06030 R21 R22 R23 R24 R25 1 0.00014 0.19172 0.00066 -0.00885 -0.00286 R26 R27 A1 A2 A3 1 -0.00033 -0.00244 0.01044 0.01190 -0.02705 A4 A5 A6 A7 A8 1 0.01293 -0.01087 -0.00124 -0.04805 -0.00329 A9 A10 A11 A12 A13 1 0.05079 -0.06666 -0.05044 0.01519 -0.01240 A14 A15 A16 A17 A18 1 -0.02423 -0.00015 -0.06266 -0.01133 0.04873 A19 A20 A21 A22 A23 1 -0.08733 0.01079 0.00067 -0.01765 0.02641 A24 A25 A26 A27 A28 1 0.00049 -0.00258 0.00925 -0.01304 0.01320 A29 A30 A31 A32 A33 1 -0.00672 -0.00184 -0.03753 0.02111 0.01642 A34 A35 A36 A37 A38 1 0.03306 0.03522 -0.00454 -0.00428 0.00226 A39 A40 A41 A42 A43 1 0.06849 0.02322 0.03194 -0.00572 -0.03727 A44 A45 A46 A47 A48 1 -0.02196 0.03577 -0.01502 0.00702 -0.01283 A49 A50 A51 A52 A53 1 0.00565 0.00077 -0.00299 0.00179 -0.02020 D1 D2 D3 D4 D5 1 -0.06818 0.01681 -0.06642 -0.05757 -0.03273 D6 D7 D8 D9 D10 1 0.05226 -0.03098 -0.02213 -0.04356 0.04143 D11 D12 D13 D14 D15 1 -0.04180 -0.03295 -0.00224 0.02075 0.01586 D16 D17 D18 D19 D20 1 -0.03725 -0.01425 -0.01914 -0.03648 -0.01349 D21 D22 D23 D24 D25 1 -0.01838 0.03223 0.01522 0.00282 -0.01419 D26 D27 D28 D29 D30 1 -0.01518 -0.03219 0.09230 0.10015 0.05492 D31 D32 D33 D34 D35 1 0.06277 0.00262 0.01047 0.02868 0.03653 D36 D37 D38 D39 D40 1 0.03361 0.01276 0.01211 0.00983 -0.01102 D41 D42 D43 D44 D45 1 -0.01167 0.05991 0.03907 0.03842 0.03238 D46 D47 D48 D49 D50 1 0.01153 0.01088 -0.02035 -0.02051 0.00340 D51 D52 D53 D54 D55 1 0.00324 0.01958 0.01942 -0.11544 -0.05699 D56 D57 D58 D59 D60 1 -0.05134 0.00711 -0.06112 -0.00266 -0.02627 D61 D62 D63 D64 D65 1 0.03218 -0.00635 -0.00063 -0.21613 0.00886 D66 D67 D68 D69 D70 1 0.01459 -0.20092 0.19498 0.20071 -0.01479 D71 D72 D73 D74 D75 1 -0.01559 0.01640 0.01277 0.04476 -0.15909 D76 D77 D78 D79 D80 1 -0.12710 -0.03049 -0.04191 -0.03650 -0.04791 D81 D82 D83 D84 D85 1 0.17600 0.16459 -0.02348 -0.02436 0.02495 D86 D87 D88 D89 D90 1 0.02407 0.04759 0.05795 -0.03936 -0.06788 RFO step: Lambda0=1.999584520D-05 Lambda=-5.74657962D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.02101995 RMS(Int)= 0.00031051 Iteration 2 RMS(Cart)= 0.00031553 RMS(Int)= 0.00013437 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87154 -0.00012 0.00000 -0.00757 -0.00760 2.86394 R2 2.94544 -0.00023 0.00000 0.00034 0.00041 2.94585 R3 2.03955 -0.00008 0.00000 0.00022 0.00022 2.03977 R4 2.04993 0.00013 0.00000 0.00068 0.00068 2.05061 R5 4.26219 0.00132 0.00000 0.06291 0.06278 4.32497 R6 2.02951 -0.00001 0.00000 -0.00088 -0.00088 2.02862 R7 2.59330 -0.00181 0.00000 -0.00579 -0.00580 2.58750 R8 4.76166 -0.00066 0.00000 -0.02230 -0.02228 4.73938 R9 2.86992 -0.00001 0.00000 0.00638 0.00646 2.87638 R10 4.28793 0.00124 0.00000 -0.04851 -0.04868 4.23925 R11 2.03002 -0.00016 0.00000 0.00063 0.00063 2.03064 R12 2.58505 0.00088 0.00000 0.00362 0.00361 2.58866 R13 4.76838 0.00001 0.00000 0.01214 0.01230 4.78068 R14 2.03844 -0.00059 0.00000 -0.00100 -0.00100 2.03744 R15 2.05038 -0.00016 0.00000 -0.00091 -0.00091 2.04947 R16 2.59509 0.00040 0.00000 -0.00002 0.00004 2.59513 R17 2.80086 -0.00003 0.00000 -0.01000 -0.01004 2.79083 R18 2.01553 -0.00215 0.00000 -0.01522 -0.01507 2.00046 R19 2.79857 -0.00016 0.00000 0.01033 0.01044 2.80900 R20 2.00897 0.00008 0.00000 0.01026 0.01026 2.01923 R21 2.02719 0.00038 0.00000 -0.00037 -0.00037 2.02682 R22 2.63764 0.00062 0.00000 -0.00104 -0.00105 2.63659 R23 2.02777 -0.00007 0.00000 0.00010 0.00010 2.02787 R24 2.63865 -0.00019 0.00000 -0.00719 -0.00724 2.63141 R25 2.25059 0.00050 0.00000 -0.00010 -0.00010 2.25049 R26 2.63657 0.00004 0.00000 0.00640 0.00626 2.64284 R27 2.25071 0.00011 0.00000 0.00070 0.00070 2.25141 A1 1.97045 -0.00033 0.00000 -0.00426 -0.00436 1.96609 A2 1.94308 0.00030 0.00000 0.00621 0.00625 1.94933 A3 1.84703 -0.00010 0.00000 -0.00493 -0.00491 1.84212 A4 1.94869 -0.00013 0.00000 0.00178 0.00182 1.95050 A5 1.89197 0.00038 0.00000 -0.00093 -0.00094 1.89103 A6 1.85520 -0.00008 0.00000 0.00190 0.00189 1.85709 A7 1.72381 0.00077 0.00000 0.00374 0.00386 1.72766 A8 2.02356 0.00000 0.00000 0.00299 0.00298 2.02654 A9 2.08524 -0.00007 0.00000 0.00125 0.00113 2.08637 A10 2.15038 0.00034 0.00000 0.00418 0.00391 2.15429 A11 1.73060 -0.00062 0.00000 -0.01586 -0.01593 1.71467 A12 1.63501 0.00011 0.00000 -0.01249 -0.01249 1.62253 A13 2.09414 -0.00004 0.00000 0.00624 0.00602 2.10016 A14 1.44673 -0.00036 0.00000 -0.01031 -0.01012 1.43661 A15 1.49184 0.00026 0.00000 -0.01595 -0.01578 1.47606 A16 1.70704 0.00050 0.00000 0.01051 0.01064 1.71769 A17 2.02341 0.00025 0.00000 -0.00218 -0.00237 2.02105 A18 2.09888 -0.00045 0.00000 -0.00538 -0.00555 2.09333 A19 2.13044 0.00057 0.00000 0.01104 0.01100 2.14144 A20 1.71075 0.00006 0.00000 0.00727 0.00717 1.71792 A21 1.63622 0.00012 0.00000 0.01334 0.01338 1.64960 A22 2.09487 -0.00007 0.00000 -0.00447 -0.00468 2.09019 A23 1.42843 0.00006 0.00000 0.00468 0.00484 1.43327 A24 1.49381 0.00007 0.00000 0.01362 0.01356 1.50737 A25 1.96138 0.00036 0.00000 0.00181 0.00183 1.96321 A26 1.94729 -0.00022 0.00000 -0.00062 -0.00063 1.94666 A27 1.89673 -0.00003 0.00000 0.00095 0.00092 1.89766 A28 1.94525 0.00000 0.00000 -0.00448 -0.00448 1.94076 A29 1.85269 -0.00006 0.00000 0.00467 0.00465 1.85734 A30 1.85407 -0.00008 0.00000 -0.00211 -0.00210 1.85197 A31 1.88492 -0.00036 0.00000 -0.00105 -0.00118 1.88374 A32 1.67393 0.00076 0.00000 -0.00242 -0.00226 1.67167 A33 1.88522 -0.00029 0.00000 0.00553 0.00529 1.89051 A34 2.19988 0.00059 0.00000 0.00478 0.00425 2.20413 A35 2.08833 -0.00021 0.00000 0.01343 0.01289 2.10122 A36 1.86524 0.00002 0.00000 -0.00135 -0.00143 1.86380 A37 1.67333 0.00100 0.00000 0.02381 0.02398 1.69731 A38 1.88483 0.00003 0.00000 -0.00479 -0.00503 1.87980 A39 2.21216 0.00006 0.00000 -0.00401 -0.00461 2.20756 A40 2.08999 -0.00022 0.00000 -0.01563 -0.01636 2.07364 A41 2.09779 -0.00031 0.00000 0.00579 0.00575 2.10354 A42 2.08310 -0.00099 0.00000 -0.00178 -0.00176 2.08134 A43 2.07827 0.00123 0.00000 -0.00553 -0.00554 2.07273 A44 2.07454 0.00082 0.00000 0.00025 0.00028 2.07483 A45 2.08947 0.00075 0.00000 -0.00243 -0.00243 2.08704 A46 2.09478 -0.00160 0.00000 0.00335 0.00332 2.09810 A47 1.86149 0.00017 0.00000 0.00085 0.00087 1.86235 A48 2.28875 0.00006 0.00000 -0.00371 -0.00374 2.28500 A49 2.13285 -0.00022 0.00000 0.00270 0.00266 2.13550 A50 1.86057 0.00026 0.00000 0.00133 0.00115 1.86172 A51 2.28924 -0.00027 0.00000 0.00323 0.00333 2.29257 A52 2.13326 0.00000 0.00000 -0.00457 -0.00448 2.12879 A53 1.92290 -0.00015 0.00000 0.00162 0.00134 1.92424 D1 -1.14192 -0.00003 0.00000 0.03394 0.03390 -1.10802 D2 -2.96959 0.00026 0.00000 0.04926 0.04925 -2.92035 D3 0.59134 0.00055 0.00000 0.02180 0.02180 0.61314 D4 -1.24423 -0.00002 0.00000 0.04020 0.04025 -1.20397 D5 1.06604 -0.00023 0.00000 0.03799 0.03794 1.10398 D6 -0.76164 0.00006 0.00000 0.05331 0.05329 -0.70834 D7 2.79930 0.00035 0.00000 0.02586 0.02585 2.82515 D8 0.96373 -0.00022 0.00000 0.04425 0.04430 1.00803 D9 3.07446 -0.00024 0.00000 0.04054 0.04049 3.11495 D10 1.24678 0.00005 0.00000 0.05586 0.05584 1.30262 D11 -1.47547 0.00034 0.00000 0.02840 0.02840 -1.44707 D12 2.97215 -0.00023 0.00000 0.04680 0.04685 3.01900 D13 -0.04279 0.00012 0.00000 -0.02065 -0.02065 -0.06344 D14 2.15675 0.00024 0.00000 -0.02571 -0.02571 2.13104 D15 -2.08788 0.00000 0.00000 -0.02808 -0.02808 -2.11596 D16 -2.24775 0.00010 0.00000 -0.02707 -0.02706 -2.27481 D17 -0.04821 0.00022 0.00000 -0.03213 -0.03212 -0.08034 D18 1.99034 -0.00002 0.00000 -0.03449 -0.03449 1.95585 D19 1.99763 0.00004 0.00000 -0.02983 -0.02984 1.96779 D20 -2.08602 0.00016 0.00000 -0.03490 -0.03490 -2.12092 D21 -0.04747 -0.00008 0.00000 -0.03726 -0.03726 -0.08473 D22 1.09605 -0.00020 0.00000 -0.00005 -0.00025 1.09580 D23 -0.84359 -0.00009 0.00000 -0.00482 -0.00479 -0.84839 D24 -3.12343 -0.00016 0.00000 -0.00007 -0.00028 -3.12370 D25 1.22011 -0.00005 0.00000 -0.00484 -0.00482 1.21529 D26 -1.00854 -0.00028 0.00000 0.00076 0.00066 -1.00788 D27 -2.94819 -0.00017 0.00000 -0.00401 -0.00388 -2.95207 D28 -0.59879 -0.00070 0.00000 -0.00473 -0.00472 -0.60351 D29 2.77815 -0.00034 0.00000 -0.01079 -0.01078 2.76737 D30 1.18541 0.00025 0.00000 -0.00753 -0.00741 1.17799 D31 -1.72084 0.00061 0.00000 -0.01360 -0.01347 -1.73432 D32 2.97924 -0.00041 0.00000 -0.03245 -0.03253 2.94671 D33 0.07299 -0.00005 0.00000 -0.03852 -0.03859 0.03440 D34 1.59856 -0.00015 0.00000 -0.00958 -0.00975 1.58881 D35 -1.30769 0.00020 0.00000 -0.01564 -0.01581 -1.32350 D36 1.20054 -0.00029 0.00000 0.02981 0.02988 1.23042 D37 -1.00011 -0.00029 0.00000 0.03278 0.03285 -0.96726 D38 -3.01149 -0.00016 0.00000 0.03489 0.03497 -2.97652 D39 2.99646 0.00011 0.00000 0.04312 0.04311 3.03957 D40 0.79582 0.00011 0.00000 0.04609 0.04608 0.84190 D41 -1.21556 0.00024 0.00000 0.04820 0.04820 -1.16736 D42 -0.52727 -0.00064 0.00000 0.00886 0.00890 -0.51837 D43 -2.72792 -0.00064 0.00000 0.01184 0.01188 -2.71604 D44 1.54389 -0.00051 0.00000 0.01395 0.01400 1.55788 D45 1.30693 -0.00047 0.00000 0.03227 0.03216 1.33909 D46 -0.89372 -0.00046 0.00000 0.03525 0.03514 -0.85858 D47 -2.90510 -0.00034 0.00000 0.03735 0.03725 -2.86784 D48 -1.10344 0.00026 0.00000 0.00383 0.00385 -1.09959 D49 0.83102 0.00067 0.00000 0.00706 0.00694 0.83796 D50 3.12522 -0.00013 0.00000 0.00200 0.00207 3.12729 D51 -1.22350 0.00028 0.00000 0.00523 0.00515 -1.21835 D52 1.01264 -0.00009 0.00000 0.00268 0.00280 1.01544 D53 2.94710 0.00031 0.00000 0.00591 0.00588 2.95299 D54 -2.78658 0.00035 0.00000 0.00117 0.00110 -2.78548 D55 0.59085 0.00052 0.00000 0.00925 0.00923 0.60008 D56 1.72873 -0.00023 0.00000 -0.01827 -0.01842 1.71031 D57 -1.17702 -0.00006 0.00000 -0.01019 -0.01029 -1.18731 D58 -0.04274 -0.00037 0.00000 -0.03400 -0.03396 -0.07670 D59 -2.94849 -0.00019 0.00000 -0.02592 -0.02584 -2.97433 D60 1.31755 -0.00024 0.00000 -0.01933 -0.01926 1.29829 D61 -1.58821 -0.00006 0.00000 -0.01126 -0.01113 -1.59934 D62 -0.00374 0.00021 0.00000 -0.00305 -0.00305 -0.00679 D63 -1.78709 -0.00093 0.00000 -0.02731 -0.02736 -1.81445 D64 1.82003 -0.00059 0.00000 0.03229 0.03225 1.85228 D65 1.78833 0.00080 0.00000 -0.00396 -0.00393 1.78440 D66 0.00499 -0.00034 0.00000 -0.02823 -0.02824 -0.02326 D67 -2.67108 0.00000 0.00000 0.03138 0.03137 -2.63971 D68 -1.84802 0.00087 0.00000 0.04953 0.04956 -1.79847 D69 2.65182 -0.00027 0.00000 0.02526 0.02524 2.67706 D70 -0.02425 0.00007 0.00000 0.08486 0.08485 0.06060 D71 1.85711 0.00018 0.00000 0.04027 0.04020 1.89731 D72 -1.26879 0.00017 0.00000 0.04048 0.04045 -1.22834 D73 -0.08228 0.00035 0.00000 0.04103 0.04110 -0.04118 D74 3.07501 0.00033 0.00000 0.04124 0.04135 3.11636 D75 -2.76629 0.00001 0.00000 -0.00574 -0.00594 -2.77223 D76 0.39100 -0.00001 0.00000 -0.00552 -0.00569 0.38530 D77 -1.84387 -0.00019 0.00000 -0.00060 -0.00064 -1.84451 D78 1.28223 -0.00029 0.00000 -0.01251 -0.01256 1.26967 D79 0.07401 0.00022 0.00000 0.00597 0.00584 0.07985 D80 -3.08308 0.00012 0.00000 -0.00594 -0.00609 -3.08916 D81 2.78845 -0.00001 0.00000 -0.04533 -0.04503 2.74342 D82 -0.36864 -0.00011 0.00000 -0.05724 -0.05696 -0.42559 D83 -0.00757 -0.00001 0.00000 -0.01428 -0.01434 -0.02191 D84 2.89795 -0.00004 0.00000 -0.00899 -0.00904 2.88891 D85 -2.91597 0.00037 0.00000 -0.00782 -0.00789 -2.92386 D86 -0.01046 0.00034 0.00000 -0.00254 -0.00258 -0.01304 D87 -0.12865 0.00001 0.00000 0.02084 0.02088 -0.10776 D88 3.02674 0.00010 0.00000 0.03151 0.03162 3.05835 D89 0.13153 -0.00021 0.00000 -0.03750 -0.03758 0.09395 D90 -3.02403 -0.00020 0.00000 -0.03761 -0.03772 -3.06175 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.096838 0.001800 NO RMS Displacement 0.021052 0.001200 NO Predicted change in Energy=-2.040326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005492 -0.612848 0.230530 2 6 0 -0.161876 0.191160 1.504263 3 6 0 2.428951 0.096108 0.661769 4 6 0 1.492722 -0.711312 -0.226138 5 1 0 -0.453895 -1.586369 0.310050 6 1 0 -0.550116 -0.072957 -0.529295 7 1 0 1.816125 -1.736974 -0.302759 8 1 0 1.579267 -0.293200 -1.223083 9 6 0 1.019678 -1.151389 2.932381 10 6 0 2.322945 -1.184294 2.500734 11 1 0 3.477969 -0.011483 0.455166 12 1 0 -1.119450 0.121640 1.984495 13 6 0 1.971838 1.224571 1.289569 14 1 0 2.659382 1.969706 1.639448 15 6 0 0.649825 1.269830 1.733277 16 1 0 0.336920 2.031618 2.421257 17 6 0 2.544500 -2.492819 1.831227 18 6 0 0.364752 -2.411713 2.527761 19 8 0 1.313308 -3.142833 1.805550 20 8 0 3.526388 -2.968423 1.353770 21 8 0 -0.740582 -2.817826 2.708693 22 1 0 0.643567 -0.590001 3.747249 23 1 0 3.155014 -0.690358 2.953999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515532 0.000000 3 C 2.561589 2.726026 0.000000 4 C 1.558876 2.558600 1.522113 0.000000 5 H 1.079399 2.161256 3.356372 2.200577 0.000000 6 H 1.085135 2.087066 3.212796 2.161617 1.733256 7 H 2.196918 3.300836 2.160106 1.078167 2.356100 8 H 2.166087 3.271789 2.103851 1.084531 2.855964 9 C 2.935746 2.288675 2.949234 3.223924 3.039285 10 C 3.294080 3.009844 2.243314 2.889431 3.559720 11 H 3.531316 3.793433 1.074569 2.212496 4.238027 12 H 2.209381 1.073501 3.787005 3.521953 2.482746 13 C 2.892091 2.380498 1.369860 2.504908 3.839925 14 H 3.962041 3.337813 2.125871 3.468337 4.909731 15 C 2.493570 1.369247 2.385591 2.911135 3.376633 16 H 3.449976 2.115884 3.349417 3.983496 4.262912 17 C 3.541621 3.825587 2.843154 2.917663 3.482241 18 C 2.939771 2.846020 3.745932 3.427483 2.503921 19 O 3.254519 3.658203 3.611597 3.173680 2.789643 20 O 4.382591 4.858899 3.327849 3.424391 4.340746 21 O 3.399977 3.292346 4.767268 4.247150 2.711488 22 H 3.574209 2.507974 3.630224 4.064921 3.743195 23 H 4.164466 3.725664 2.529826 3.588443 4.562623 6 7 8 9 10 6 H 0.000000 7 H 2.901615 0.000000 8 H 2.250360 1.728463 0.000000 9 C 3.951010 3.382805 4.279897 0.000000 10 C 4.320952 2.902051 3.900503 1.373283 0.000000 11 H 4.147097 2.512667 2.549697 3.671400 2.625626 12 H 2.584793 4.159757 4.212330 2.663637 3.717802 13 C 3.369288 3.366082 2.961615 3.041485 2.718975 14 H 4.379132 4.268809 3.805454 3.755202 3.286748 15 C 2.891742 3.813997 3.470878 2.727077 3.067743 16 H 3.731197 4.879611 4.497713 3.295291 3.780569 17 C 4.583061 2.378178 3.885719 2.310207 1.486460 18 C 3.956306 3.251707 4.475710 1.476842 2.311236 19 O 4.283456 2.583454 4.166985 2.306906 2.310525 20 O 5.342990 2.680588 4.193837 3.475229 2.438630 21 O 4.249135 4.095587 5.216733 2.434248 3.478056 22 H 4.470016 4.369554 5.066342 1.058596 2.174234 23 H 5.122745 3.673487 4.482046 2.184645 1.068532 11 12 13 14 15 11 H 0.000000 12 H 4.846940 0.000000 13 C 2.119549 3.354913 0.000000 14 H 2.449024 4.220660 1.072547 0.000000 15 C 3.357637 2.124096 1.395222 2.130012 0.000000 16 H 4.231544 2.441268 2.145927 2.451303 1.073102 17 C 2.986961 4.503712 3.800043 4.468121 4.213896 18 C 4.443970 2.985945 4.163941 5.025063 3.777066 19 O 4.039140 4.075183 4.446810 5.289382 4.462850 20 O 3.090846 5.615168 4.472353 5.021795 5.136285 21 O 5.545279 3.050977 5.070711 5.968542 4.426465 22 H 4.382502 2.592675 3.331241 3.880519 2.741366 23 H 2.609471 4.457614 2.799498 3.008261 3.407121 16 17 18 19 20 16 H 0.000000 17 C 5.068735 0.000000 18 C 4.444694 2.289769 0.000000 19 O 5.301639 1.392484 1.398529 0.000000 20 O 6.025997 1.190911 3.418205 2.265447 0.000000 21 O 4.976016 3.415749 1.191397 2.267104 4.479456 22 H 2.953840 3.302333 2.209869 3.276538 4.438050 23 H 3.954065 2.209572 3.306101 3.274973 2.808599 21 22 23 21 O 0.000000 22 H 2.820934 0.000000 23 H 4.445443 2.635656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.024406 0.775152 1.435666 2 6 0 -1.459142 1.307896 0.085102 3 6 0 -1.293595 -1.412713 0.130860 4 6 0 -0.880060 -0.776955 1.450567 5 1 0 -0.128535 1.263669 1.787617 6 1 0 -1.815222 1.051304 2.125498 7 1 0 0.115358 -1.079157 1.733873 8 1 0 -1.543991 -1.181168 2.206884 9 6 0 0.356155 0.667684 -1.152983 10 6 0 0.423043 -0.703728 -1.127295 11 1 0 -1.123493 -2.470474 0.047758 12 1 0 -1.373872 2.368925 -0.054006 13 6 0 -2.250645 -0.814867 -0.645768 14 1 0 -2.782966 -1.380068 -1.385727 15 6 0 -2.328209 0.577760 -0.680704 16 1 0 -2.901805 1.067661 -1.443941 17 6 0 1.512322 -1.085725 -0.190751 18 6 0 1.368564 1.199359 -0.218418 19 8 0 1.978941 0.094118 0.383052 20 8 0 1.950593 -2.153652 0.102026 21 8 0 1.674604 2.317079 0.058113 22 1 0 0.001234 1.262751 -1.953328 23 1 0 0.176021 -1.366980 -1.927818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020528 0.8979949 0.6854406 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7675887750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603054480 A.U. after 13 cycles Convg = 0.6765D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900791 0.000462101 -0.001459827 2 6 0.001385091 -0.000578790 0.001800779 3 6 0.001126447 -0.000388496 -0.001357354 4 6 0.000820164 -0.000105832 0.001200759 5 1 0.000271403 -0.000368774 0.001094042 6 1 -0.000410207 -0.000567899 -0.000256098 7 1 -0.000131356 -0.000012823 -0.000770993 8 1 -0.000171709 0.000659257 0.000357897 9 6 0.001546471 -0.000309269 -0.001750383 10 6 0.001778514 -0.001475438 0.002308321 11 1 -0.000337776 -0.000416581 0.000273780 12 1 -0.000279630 0.000449412 0.000069845 13 6 0.000492629 0.003061930 -0.000241585 14 1 0.001607051 -0.000601765 -0.000309772 15 6 -0.004180431 -0.001712729 -0.000902948 16 1 0.001764355 0.000381531 0.000326535 17 6 -0.000337381 0.002122919 -0.000627127 18 6 0.000161025 -0.002200770 -0.000221422 19 8 -0.001166254 0.000393544 -0.000337559 20 8 0.000448306 -0.000382843 0.000586931 21 8 -0.000072565 0.000274450 -0.000031142 22 1 -0.001975877 0.000928116 0.002922345 23 1 -0.003239063 0.000388751 -0.002675021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180431 RMS 0.001289985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002805680 RMS 0.000564584 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 28 29 30 31 32 33 34 Eigenvalues --- -0.08334 -0.00250 0.00276 0.00488 0.00996 Eigenvalues --- 0.01130 0.01239 0.01446 0.01620 0.01920 Eigenvalues --- 0.01968 0.02294 0.02438 0.02628 0.03171 Eigenvalues --- 0.03402 0.03478 0.03841 0.04144 0.04383 Eigenvalues --- 0.04456 0.04799 0.05020 0.05160 0.05388 Eigenvalues --- 0.06186 0.07176 0.07375 0.07695 0.08114 Eigenvalues --- 0.08427 0.09149 0.11631 0.11906 0.13138 Eigenvalues --- 0.15097 0.16592 0.16847 0.18712 0.20244 Eigenvalues --- 0.22921 0.23114 0.25042 0.26998 0.27743 Eigenvalues --- 0.28996 0.31004 0.31541 0.33474 0.33863 Eigenvalues --- 0.35215 0.35650 0.36599 0.37006 0.37857 Eigenvalues --- 0.37899 0.37962 0.38125 0.38338 0.38404 Eigenvalues --- 0.63735 1.03219 1.042751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00010 0.00042 0.00181 -0.00345 0.45196 R6 R7 R8 R9 R10 1 -0.00009 -0.10068 0.14324 0.00391 0.51242 R11 R12 R13 R14 R15 1 0.00500 -0.12074 0.11699 0.00291 -0.00243 R16 R17 R18 R19 R20 1 -0.09314 0.00295 -0.03554 0.01607 -0.05753 R21 R22 R23 R24 R25 1 -0.00011 0.18792 0.00060 -0.00943 -0.00293 R26 R27 A1 A2 A3 1 0.00142 -0.00243 0.00944 0.01336 -0.02709 A4 A5 A6 A7 A8 1 0.01231 -0.01097 -0.00112 -0.04615 -0.00573 A9 A10 A11 A12 A13 1 0.05221 -0.06855 -0.05075 0.01317 -0.01348 A14 A15 A16 A17 A18 1 -0.02304 -0.00015 -0.06278 -0.01042 0.04885 A19 A20 A21 A22 A23 1 -0.08481 0.01053 0.00057 -0.01679 0.02389 A24 A25 A26 A27 A28 1 0.00052 -0.00273 0.01005 -0.01297 0.01267 A29 A30 A31 A32 A33 1 -0.00674 -0.00190 -0.03726 0.01878 0.01431 A34 A35 A36 A37 A38 1 0.02964 0.03226 -0.00511 -0.00180 0.00441 A39 A40 A41 A42 A43 1 0.07229 0.02794 0.03407 -0.00591 -0.03929 A44 A45 A46 A47 A48 1 -0.02102 0.03224 -0.01277 0.00541 -0.01184 A49 A50 A51 A52 A53 1 0.00613 0.00179 -0.00299 0.00080 -0.02080 D1 D2 D3 D4 D5 1 -0.06753 0.01752 -0.06678 -0.05811 -0.03234 D6 D7 D8 D9 D10 1 0.05271 -0.03159 -0.02292 -0.04252 0.04253 D11 D12 D13 D14 D15 1 -0.04177 -0.03309 -0.00168 0.02109 0.01665 D16 D17 D18 D19 D20 1 -0.03745 -0.01468 -0.01913 -0.03640 -0.01362 D21 D22 D23 D24 D25 1 -0.01807 0.03159 0.01768 0.00104 -0.01286 D26 D27 D28 D29 D30 1 -0.01762 -0.03152 0.09121 0.10053 0.05443 D31 D32 D33 D34 D35 1 0.06374 0.00069 0.01001 0.02496 0.03427 D36 D37 D38 D39 D40 1 0.03430 0.01298 0.01262 0.01004 -0.01127 D41 D42 D43 D44 D45 1 -0.01163 0.05963 0.03832 0.03795 0.03438 D46 D47 D48 D49 D50 1 0.01307 0.01271 -0.02203 -0.01926 0.00164 D51 D52 D53 D54 D55 1 0.00442 0.01685 0.01963 -0.11555 -0.05777 D56 D57 D58 D59 D60 1 -0.05243 0.00535 -0.06163 -0.00385 -0.03048 D61 D62 D63 D64 D65 1 0.02729 -0.00272 -0.00036 -0.21135 0.00894 D66 D67 D68 D69 D70 1 0.01131 -0.19969 0.19776 0.20012 -0.01087 D71 D72 D73 D74 D75 1 -0.01417 0.01592 0.01529 0.04537 -0.15995 D76 D77 D78 D79 D80 1 -0.12987 -0.02835 -0.04111 -0.03345 -0.04620 D81 D82 D83 D84 D85 1 0.17496 0.16220 -0.02243 -0.02576 0.02410 D86 D87 D88 D89 D90 1 0.02077 0.04594 0.05770 -0.03893 -0.06560 RFO step: Lambda0=1.099211074D-05 Lambda=-2.50580076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.02161324 RMS(Int)= 0.00033615 Iteration 2 RMS(Cart)= 0.00039170 RMS(Int)= 0.00009605 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86394 0.00090 0.00000 0.00149 0.00146 2.86540 R2 2.94585 -0.00007 0.00000 -0.00191 -0.00190 2.94395 R3 2.03977 0.00030 0.00000 0.00100 0.00100 2.04077 R4 2.05061 0.00011 0.00000 -0.00002 -0.00002 2.05058 R5 4.32497 -0.00046 0.00000 -0.01715 -0.01721 4.30776 R6 2.02862 0.00025 0.00000 -0.00022 -0.00022 2.02841 R7 2.58750 -0.00010 0.00000 0.00506 0.00503 2.59253 R8 4.73938 0.00069 0.00000 0.00001 0.00005 4.73943 R9 2.87638 -0.00113 0.00000 -0.00091 -0.00088 2.87550 R10 4.23925 0.00058 0.00000 -0.00568 -0.00574 4.23351 R11 2.03064 -0.00034 0.00000 0.00001 0.00001 2.03066 R12 2.58866 0.00047 0.00000 0.00448 0.00448 2.59314 R13 4.78068 -0.00127 0.00000 -0.02117 -0.02112 4.75956 R14 2.03744 0.00003 0.00000 -0.00105 -0.00105 2.03640 R15 2.04947 -0.00009 0.00000 -0.00027 -0.00027 2.04920 R16 2.59513 -0.00009 0.00000 0.00096 0.00099 2.59612 R17 2.79083 0.00126 0.00000 0.00344 0.00345 2.79427 R18 2.00046 0.00281 0.00000 0.00925 0.00926 2.00972 R19 2.80900 -0.00109 0.00000 -0.00278 -0.00278 2.80623 R20 2.01923 -0.00230 0.00000 -0.01120 -0.01117 2.00806 R21 2.02682 0.00051 0.00000 0.00015 0.00015 2.02697 R22 2.63659 0.00194 0.00000 0.00674 0.00671 2.64330 R23 2.02787 -0.00003 0.00000 -0.00009 -0.00009 2.02778 R24 2.63141 0.00070 0.00000 0.00137 0.00135 2.63277 R25 2.25049 0.00029 0.00000 0.00019 0.00019 2.25068 R26 2.64284 -0.00077 0.00000 -0.00227 -0.00229 2.64055 R27 2.25141 -0.00003 0.00000 0.00001 0.00001 2.25143 A1 1.96609 0.00043 0.00000 0.00266 0.00203 1.96812 A2 1.94933 -0.00069 0.00000 -0.00154 -0.00133 1.94800 A3 1.84212 0.00020 0.00000 -0.00387 -0.00370 1.83841 A4 1.95050 0.00010 0.00000 0.00195 0.00212 1.95262 A5 1.89103 -0.00017 0.00000 -0.00258 -0.00237 1.88866 A6 1.85709 0.00013 0.00000 0.00299 0.00289 1.85998 A7 1.72766 -0.00044 0.00000 0.01500 0.01493 1.74259 A8 2.02654 0.00044 0.00000 0.00338 0.00353 2.03007 A9 2.08637 -0.00066 0.00000 -0.01032 -0.01048 2.07589 A10 2.15429 0.00012 0.00000 0.01686 0.01679 2.17108 A11 1.71467 -0.00001 0.00000 -0.01018 -0.01019 1.70448 A12 1.62253 0.00064 0.00000 0.00399 0.00410 1.62662 A13 2.10016 0.00013 0.00000 0.00341 0.00339 2.10356 A14 1.43661 -0.00055 0.00000 -0.01324 -0.01324 1.42337 A15 1.47606 0.00070 0.00000 0.00677 0.00688 1.48294 A16 1.71769 -0.00046 0.00000 -0.01230 -0.01237 1.70531 A17 2.02105 -0.00014 0.00000 -0.00389 -0.00373 2.01732 A18 2.09333 0.00052 0.00000 0.00629 0.00615 2.09948 A19 2.14144 -0.00082 0.00000 -0.01171 -0.01179 2.12965 A20 1.71792 0.00011 0.00000 0.01288 0.01287 1.73079 A21 1.64960 0.00009 0.00000 0.00311 0.00321 1.65281 A22 2.09019 -0.00027 0.00000 -0.00391 -0.00394 2.08625 A23 1.43327 0.00053 0.00000 0.01638 0.01641 1.44968 A24 1.50737 -0.00009 0.00000 -0.00233 -0.00221 1.50515 A25 1.96321 0.00004 0.00000 -0.00392 -0.00444 1.95877 A26 1.94666 -0.00029 0.00000 -0.00145 -0.00133 1.94533 A27 1.89766 0.00015 0.00000 0.00265 0.00284 1.90050 A28 1.94076 0.00031 0.00000 0.00149 0.00165 1.94241 A29 1.85734 -0.00024 0.00000 0.00401 0.00415 1.86150 A30 1.85197 0.00002 0.00000 -0.00234 -0.00243 1.84955 A31 1.88374 -0.00030 0.00000 -0.00554 -0.00564 1.87810 A32 1.67167 0.00009 0.00000 -0.00329 -0.00322 1.66845 A33 1.89051 -0.00009 0.00000 0.00180 0.00173 1.89223 A34 2.20413 0.00049 0.00000 0.00028 0.00037 2.20450 A35 2.10122 -0.00031 0.00000 -0.00150 -0.00150 2.09973 A36 1.86380 0.00059 0.00000 0.00704 0.00696 1.87076 A37 1.69731 -0.00057 0.00000 -0.00130 -0.00125 1.69606 A38 1.87980 0.00002 0.00000 -0.00266 -0.00272 1.87708 A39 2.20756 -0.00032 0.00000 -0.00269 -0.00262 2.20494 A40 2.07364 0.00051 0.00000 0.00603 0.00603 2.07967 A41 2.10354 -0.00117 0.00000 -0.00166 -0.00167 2.10188 A42 2.08134 -0.00071 0.00000 -0.00359 -0.00374 2.07760 A43 2.07273 0.00178 0.00000 0.00083 0.00080 2.07353 A44 2.07483 0.00025 0.00000 -0.00159 -0.00174 2.07309 A45 2.08704 0.00138 0.00000 0.00765 0.00769 2.09473 A46 2.09810 -0.00167 0.00000 -0.00706 -0.00697 2.09113 A47 1.86235 0.00037 0.00000 0.00217 0.00217 1.86452 A48 2.28500 -0.00026 0.00000 -0.00075 -0.00074 2.28426 A49 2.13550 -0.00010 0.00000 -0.00137 -0.00137 2.13414 A50 1.86172 -0.00021 0.00000 -0.00170 -0.00171 1.86001 A51 2.29257 -0.00015 0.00000 0.00030 0.00029 2.29286 A52 2.12879 0.00036 0.00000 0.00131 0.00130 2.13009 A53 1.92424 -0.00011 0.00000 0.00014 0.00013 1.92437 D1 -1.10802 -0.00016 0.00000 0.03770 0.03782 -1.07021 D2 -2.92035 -0.00003 0.00000 0.04029 0.04036 -2.87999 D3 0.61314 0.00017 0.00000 0.04880 0.04879 0.66194 D4 -1.20397 -0.00036 0.00000 0.03508 0.03519 -1.16878 D5 1.10398 -0.00024 0.00000 0.04122 0.04123 1.14522 D6 -0.70834 -0.00011 0.00000 0.04381 0.04378 -0.66457 D7 2.82515 0.00009 0.00000 0.05232 0.05221 2.87736 D8 1.00803 -0.00045 0.00000 0.03859 0.03861 1.04664 D9 3.11495 -0.00031 0.00000 0.04179 0.04189 -3.12635 D10 1.30262 -0.00018 0.00000 0.04438 0.04443 1.34705 D11 -1.44707 0.00002 0.00000 0.05290 0.05287 -1.39420 D12 3.01900 -0.00051 0.00000 0.03917 0.03926 3.05826 D13 -0.06344 -0.00026 0.00000 -0.06034 -0.06033 -0.12377 D14 2.13104 -0.00004 0.00000 -0.06258 -0.06264 2.06840 D15 -2.11596 -0.00008 0.00000 -0.06465 -0.06463 -2.18059 D16 -2.27481 0.00024 0.00000 -0.06200 -0.06192 -2.33674 D17 -0.08034 0.00047 0.00000 -0.06424 -0.06423 -0.14457 D18 1.95585 0.00042 0.00000 -0.06631 -0.06622 1.88963 D19 1.96779 0.00013 0.00000 -0.06518 -0.06520 1.90259 D20 -2.12092 0.00035 0.00000 -0.06742 -0.06751 -2.18843 D21 -0.08473 0.00031 0.00000 -0.06949 -0.06950 -0.15423 D22 1.09580 -0.00029 0.00000 0.00062 0.00049 1.09629 D23 -0.84839 -0.00016 0.00000 0.00126 0.00117 -0.84721 D24 -3.12370 0.00006 0.00000 0.00526 0.00519 -3.11852 D25 1.21529 0.00019 0.00000 0.00590 0.00587 1.22117 D26 -1.00788 0.00032 0.00000 0.00803 0.00795 -0.99993 D27 -2.95207 0.00045 0.00000 0.00867 0.00863 -2.94343 D28 -0.60351 0.00007 0.00000 -0.00373 -0.00355 -0.60706 D29 2.76737 0.00049 0.00000 0.00213 0.00229 2.76966 D30 1.17799 -0.00018 0.00000 0.01426 0.01428 1.19227 D31 -1.73432 0.00024 0.00000 0.02012 0.02012 -1.71420 D32 2.94671 0.00022 0.00000 0.00534 0.00540 2.95211 D33 0.03440 0.00064 0.00000 0.01119 0.01124 0.04564 D34 1.58881 0.00046 0.00000 0.01753 0.01752 1.60633 D35 -1.32350 0.00088 0.00000 0.02338 0.02337 -1.30014 D36 1.23042 -0.00020 0.00000 0.03327 0.03319 1.26360 D37 -0.96726 -0.00009 0.00000 0.03709 0.03710 -0.93016 D38 -2.97652 -0.00014 0.00000 0.03683 0.03678 -2.93974 D39 3.03957 -0.00036 0.00000 0.04038 0.04032 3.07989 D40 0.84190 -0.00026 0.00000 0.04420 0.04424 0.88613 D41 -1.16736 -0.00030 0.00000 0.04394 0.04391 -1.12345 D42 -0.51837 -0.00016 0.00000 0.03553 0.03547 -0.48290 D43 -2.71604 -0.00006 0.00000 0.03935 0.03939 -2.67666 D44 1.55788 -0.00010 0.00000 0.03909 0.03906 1.59695 D45 1.33909 -0.00049 0.00000 0.02823 0.02813 1.36722 D46 -0.85858 -0.00039 0.00000 0.03205 0.03204 -0.82654 D47 -2.86784 -0.00044 0.00000 0.03179 0.03172 -2.83613 D48 -1.09959 -0.00006 0.00000 0.00504 0.00520 -1.09439 D49 0.83796 -0.00009 0.00000 0.00346 0.00356 0.84152 D50 3.12729 0.00018 0.00000 0.00895 0.00906 3.13635 D51 -1.21835 0.00014 0.00000 0.00737 0.00742 -1.21093 D52 1.01544 0.00042 0.00000 0.00994 0.00997 1.02541 D53 2.95299 0.00038 0.00000 0.00837 0.00833 2.96132 D54 -2.78548 -0.00010 0.00000 -0.01266 -0.01270 -2.79817 D55 0.60008 0.00010 0.00000 0.00797 0.00786 0.60794 D56 1.71031 0.00028 0.00000 -0.00143 -0.00140 1.70892 D57 -1.18731 0.00048 0.00000 0.01921 0.01916 -1.16815 D58 -0.07670 0.00015 0.00000 -0.01757 -0.01755 -0.09426 D59 -2.97433 0.00036 0.00000 0.00307 0.00300 -2.97133 D60 1.29829 0.00077 0.00000 0.00084 0.00091 1.29920 D61 -1.59934 0.00097 0.00000 0.02147 0.02147 -1.57787 D62 -0.00679 -0.00025 0.00000 -0.01151 -0.01153 -0.01831 D63 -1.81445 0.00014 0.00000 -0.01184 -0.01185 -1.82630 D64 1.85228 -0.00046 0.00000 -0.01507 -0.01510 1.83718 D65 1.78440 -0.00030 0.00000 -0.01677 -0.01678 1.76763 D66 -0.02326 0.00008 0.00000 -0.01711 -0.01711 -0.04036 D67 -2.63971 -0.00051 0.00000 -0.02033 -0.02035 -2.66007 D68 -1.79847 -0.00021 0.00000 -0.01570 -0.01569 -1.81416 D69 2.67706 0.00018 0.00000 -0.01604 -0.01602 2.66104 D70 0.06060 -0.00042 0.00000 -0.01927 -0.01927 0.04133 D71 1.89731 -0.00050 0.00000 0.00829 0.00822 1.90552 D72 -1.22834 -0.00007 0.00000 0.01518 0.01511 -1.21323 D73 -0.04118 -0.00019 0.00000 0.01514 0.01517 -0.02601 D74 3.11636 0.00024 0.00000 0.02202 0.02206 3.13842 D75 -2.77223 -0.00052 0.00000 0.01368 0.01367 -2.75857 D76 0.38530 -0.00008 0.00000 0.02057 0.02056 0.40587 D77 -1.84451 -0.00039 0.00000 0.00667 0.00674 -1.83777 D78 1.26967 -0.00007 0.00000 0.00911 0.00916 1.27883 D79 0.07985 0.00003 0.00000 0.01310 0.01308 0.09293 D80 -3.08916 0.00036 0.00000 0.01554 0.01550 -3.07366 D81 2.74342 0.00030 0.00000 0.01323 0.01326 2.75668 D82 -0.42559 0.00062 0.00000 0.01567 0.01569 -0.40990 D83 -0.02191 0.00026 0.00000 -0.02171 -0.02165 -0.04356 D84 2.88891 0.00026 0.00000 -0.02562 -0.02550 2.86341 D85 -2.92386 0.00087 0.00000 -0.00111 -0.00109 -2.92495 D86 -0.01304 0.00086 0.00000 -0.00502 -0.00495 -0.01799 D87 -0.10776 -0.00018 0.00000 -0.00366 -0.00364 -0.11140 D88 3.05835 -0.00046 0.00000 -0.00585 -0.00581 3.05254 D89 0.09395 0.00018 0.00000 -0.00683 -0.00685 0.08710 D90 -3.06175 -0.00021 0.00000 -0.01293 -0.01296 -3.07472 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.117039 0.001800 NO RMS Displacement 0.021621 0.001200 NO Predicted change in Energy=-1.385555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000751 -0.596942 0.225821 2 6 0 -0.161272 0.183571 1.515677 3 6 0 2.423899 0.095428 0.655894 4 6 0 1.489069 -0.731808 -0.214270 5 1 0 -0.492296 -1.556392 0.276874 6 1 0 -0.524555 -0.018769 -0.527345 7 1 0 1.797854 -1.763638 -0.249350 8 1 0 1.591540 -0.355134 -1.225958 9 6 0 1.018951 -1.156290 2.932817 10 6 0 2.322114 -1.174951 2.498345 11 1 0 3.471200 -0.004181 0.436911 12 1 0 -1.114010 0.103831 2.003620 13 6 0 1.967709 1.230885 1.276901 14 1 0 2.657781 1.976598 1.620768 15 6 0 0.649081 1.267159 1.742164 16 1 0 0.351339 2.022956 2.443280 17 6 0 2.554196 -2.483034 1.834827 18 6 0 0.368907 -2.416760 2.514354 19 8 0 1.326511 -3.140703 1.799231 20 8 0 3.542925 -2.956170 1.368930 21 8 0 -0.739472 -2.822642 2.676216 22 1 0 0.638234 -0.604485 3.758404 23 1 0 3.142264 -0.668692 2.945801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516304 0.000000 3 C 2.556558 2.725822 0.000000 4 C 1.557871 2.560129 1.521648 0.000000 5 H 1.079929 2.161407 3.372886 2.201584 0.000000 6 H 1.085123 2.084911 3.179069 2.158964 1.735539 7 H 2.194664 3.277974 2.160446 1.077614 2.358952 8 H 2.167198 3.298350 2.106465 1.084388 2.836177 9 C 2.945748 2.279570 2.953820 3.210195 3.081880 10 C 3.299574 2.996402 2.240278 2.872041 3.605737 11 H 3.527031 3.793921 1.074576 2.209598 4.259610 12 H 2.212317 1.073386 3.785927 3.520420 2.474778 13 C 2.883513 2.384625 1.372233 2.510946 3.849752 14 H 3.953327 3.342611 2.127083 3.474006 4.920473 15 C 2.488875 1.371908 2.388078 2.920459 3.379683 16 H 3.450203 2.122865 3.347480 3.993210 4.268110 17 C 3.558978 3.819215 2.838191 2.898291 3.544997 18 C 2.946974 2.835518 3.740047 3.396942 2.547198 19 O 3.271693 3.653039 3.603335 3.143785 2.852310 20 O 4.406773 4.858043 3.327595 3.416523 4.408512 21 O 3.392065 3.273910 4.754341 4.206292 2.724212 22 H 3.589649 2.508000 3.647471 4.064760 3.782232 23 H 4.156025 3.699319 2.518651 3.566944 4.595782 6 7 8 9 10 6 H 0.000000 7 H 2.918122 0.000000 8 H 2.253677 1.726329 0.000000 9 C 3.955893 3.331929 4.273771 0.000000 10 C 4.312202 2.858537 3.882818 1.373808 0.000000 11 H 4.110482 2.523239 2.534054 3.683806 2.634504 12 H 2.601591 4.128229 4.238022 2.645910 3.699593 13 C 3.320891 3.365333 2.986849 3.056273 2.721318 14 H 4.327024 4.269213 3.831148 3.771237 3.288628 15 C 2.860368 3.804147 3.511383 2.725356 3.055282 16 H 3.709507 4.866308 4.544966 3.285264 3.756806 17 C 4.596866 2.330962 3.850075 2.307121 1.484992 18 C 3.974993 3.179075 4.442417 1.478666 2.314599 19 O 4.311134 2.512998 4.120850 2.305971 2.311746 20 O 5.363635 2.661999 4.160137 3.472139 2.436945 21 O 4.262711 4.014780 5.171961 2.436109 3.481356 22 H 4.479151 4.330179 5.080830 1.063499 2.179136 23 H 5.092221 3.635291 4.461686 2.178618 1.062620 11 12 13 14 15 11 H 0.000000 12 H 4.846690 0.000000 13 C 2.119306 3.360857 0.000000 14 H 2.446763 4.228503 1.072629 0.000000 15 C 3.359218 2.128422 1.398772 2.133756 0.000000 16 H 4.227095 2.454300 2.144870 2.449153 1.073053 17 C 2.989947 4.491782 3.801111 4.465968 4.207374 18 C 4.445282 2.968715 4.170464 5.033789 3.774391 19 O 4.036506 4.065086 4.449128 5.290642 4.459979 20 O 3.096457 5.608341 4.474507 5.017879 5.133239 21 O 5.539673 3.026039 5.071292 5.973944 4.418937 22 H 4.406629 2.579018 3.360646 3.912806 2.751071 23 H 2.616162 4.427231 2.788046 2.997999 3.378198 16 17 18 19 20 16 H 0.000000 17 C 5.052400 0.000000 18 C 4.440319 2.289462 0.000000 19 O 5.294255 1.393200 1.397319 0.000000 20 O 6.011002 1.191009 3.417213 2.265325 0.000000 21 O 4.972318 3.416361 1.191405 2.266838 4.479481 22 H 2.952169 3.301516 2.214620 3.277879 4.435904 23 H 3.909829 2.207244 3.306569 3.274511 2.807064 21 22 23 21 O 0.000000 22 H 2.826558 0.000000 23 H 4.447478 2.633366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.045701 0.785016 1.429208 2 6 0 -1.460023 1.300517 0.064740 3 6 0 -1.280558 -1.417947 0.153361 4 6 0 -0.847212 -0.759941 1.455149 5 1 0 -0.179442 1.308394 1.805926 6 1 0 -1.868923 1.032347 2.091496 7 1 0 0.166774 -1.022955 1.707947 8 1 0 -1.468597 -1.180648 2.237954 9 6 0 0.353712 0.662736 -1.160023 10 6 0 0.419307 -0.708979 -1.122050 11 1 0 -1.111729 -2.477298 0.090217 12 1 0 -1.372591 2.358984 -0.090697 13 6 0 -2.252808 -0.840424 -0.623956 14 1 0 -2.782699 -1.422462 -1.352639 15 6 0 -2.328799 0.554674 -0.690957 16 1 0 -2.896948 1.021077 -1.472698 17 6 0 1.516114 -1.079219 -0.191921 18 6 0 1.359409 1.204686 -0.221239 19 8 0 1.977398 0.104765 0.379397 20 8 0 1.966618 -2.142973 0.097866 21 8 0 1.649426 2.325117 0.061551 22 1 0 0.003424 1.254212 -1.971494 23 1 0 0.162556 -1.373631 -1.910388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029661 0.9000253 0.6865793 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1669831577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602825130 A.U. after 13 cycles Convg = 0.5541D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119757 0.000578143 -0.001515786 2 6 0.003195016 0.001306721 0.002483973 3 6 0.000926774 0.000540584 -0.001434928 4 6 0.000324760 0.000053212 0.001088851 5 1 0.000781886 -0.000436486 0.001134627 6 1 -0.000767566 -0.000809093 -0.000298844 7 1 -0.000141241 0.000340890 -0.001254847 8 1 -0.000628517 0.001030380 0.000331497 9 6 -0.001317149 0.002990050 -0.000365297 10 6 -0.001360700 -0.003784743 0.000810679 11 1 -0.000083085 -0.000884419 0.000894350 12 1 -0.000299005 0.000748819 -0.000121517 13 6 -0.003030139 0.000138261 0.001637254 14 1 0.001266320 -0.000296377 -0.000816026 15 6 -0.001187696 -0.002451051 -0.001919111 16 1 0.000754785 0.000278096 0.000017433 17 6 0.001400163 0.001370352 -0.000087941 18 6 0.000631855 -0.001325243 -0.000639834 19 8 -0.000870734 0.000161288 -0.000256595 20 8 0.000276981 -0.000449280 0.000417841 21 8 0.000085499 0.000205949 0.000421436 22 1 -0.000630333 -0.000849145 -0.000186432 23 1 0.000552370 0.001543090 -0.000340783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003784743 RMS 0.001202146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146017 RMS 0.000403465 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 33 34 35 Eigenvalues --- -0.08348 0.00027 0.00275 0.00471 0.00970 Eigenvalues --- 0.01130 0.01259 0.01459 0.01625 0.01930 Eigenvalues --- 0.01966 0.02299 0.02434 0.02655 0.03170 Eigenvalues --- 0.03428 0.03476 0.03850 0.04146 0.04378 Eigenvalues --- 0.04473 0.04771 0.05013 0.05167 0.05401 Eigenvalues --- 0.06177 0.07175 0.07376 0.07690 0.08123 Eigenvalues --- 0.08435 0.09161 0.11630 0.11923 0.13127 Eigenvalues --- 0.15226 0.16594 0.16944 0.18744 0.20242 Eigenvalues --- 0.22862 0.23109 0.25039 0.27000 0.27754 Eigenvalues --- 0.29140 0.31025 0.31554 0.33451 0.33876 Eigenvalues --- 0.35225 0.35653 0.36599 0.37007 0.37857 Eigenvalues --- 0.37899 0.37962 0.38125 0.38339 0.38405 Eigenvalues --- 0.63730 1.03219 1.042741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00092 0.00070 0.00165 -0.00349 0.45065 R6 R7 R8 R9 R10 1 -0.00001 -0.10054 0.14446 0.00291 0.51429 R11 R12 R13 R14 R15 1 0.00494 -0.12091 0.11880 0.00313 -0.00237 R16 R17 R18 R19 R20 1 -0.09305 0.00290 -0.03602 0.01612 -0.05681 R21 R22 R23 R24 R25 1 -0.00011 0.18770 0.00059 -0.00942 -0.00292 R26 R27 A1 A2 A3 1 0.00133 -0.00245 0.01001 0.01290 -0.02650 A4 A5 A6 A7 A8 1 0.01174 -0.01087 -0.00145 -0.04810 -0.00628 A9 A10 A11 A12 A13 1 0.05412 -0.07049 -0.04825 0.01238 -0.01407 A14 A15 A16 A17 A18 1 -0.02080 -0.00123 -0.06178 -0.00935 0.04823 A19 A20 A21 A22 A23 1 -0.08435 0.00829 0.00030 -0.01621 0.02205 A24 A25 A26 A27 A28 1 0.00082 -0.00216 0.01015 -0.01307 0.01267 A29 A30 A31 A32 A33 1 -0.00760 -0.00159 -0.03670 0.01882 0.01411 A34 A35 A36 A37 A38 1 0.02966 0.03093 -0.00566 -0.00247 0.00471 A39 A40 A41 A42 A43 1 0.07214 0.02867 0.03356 -0.00575 -0.03919 A44 A45 A46 A47 A48 1 -0.02060 0.03159 -0.01252 0.00540 -0.01175 A49 A50 A51 A52 A53 1 0.00608 0.00187 -0.00313 0.00070 -0.02088 D1 D2 D3 D4 D5 1 -0.07474 0.00938 -0.07414 -0.06552 -0.04011 D6 D7 D8 D9 D10 1 0.04401 -0.03950 -0.03088 -0.05053 0.03358 D11 D12 D13 D14 D15 1 -0.04993 -0.04131 0.00783 0.03097 0.02693 D16 D17 D18 D19 D20 1 -0.02751 -0.00437 -0.00841 -0.02577 -0.00262 D21 D22 D23 D24 D25 1 -0.00667 0.03192 0.01804 0.00042 -0.01346 D26 D27 D28 D29 D30 1 -0.01867 -0.03254 0.09098 0.10007 0.05256 D31 D32 D33 D34 D35 1 0.06164 0.00113 0.01021 0.02332 0.03240 D36 D37 D38 D39 D40 1 0.02770 0.00596 0.00568 0.00212 -0.01962 D41 D42 D43 D44 D45 1 -0.01990 0.05385 0.03211 0.03183 0.02808 D46 D47 D48 D49 D50 1 0.00634 0.00606 -0.02288 -0.02018 0.00051 D51 D52 D53 D54 D55 1 0.00321 0.01555 0.01825 -0.11434 -0.05944 D56 D57 D58 D59 D60 1 -0.05178 0.00312 -0.05811 -0.00321 -0.02928 D61 D62 D63 D64 D65 1 0.02562 -0.00007 0.00311 -0.20984 0.01169 D66 D67 D68 D69 D70 1 0.01487 -0.19808 0.19742 0.20060 -0.01235 D71 D72 D73 D74 D75 1 -0.01752 0.01159 0.01143 0.04053 -0.16112 D76 D77 D78 D79 D80 1 -0.13201 -0.02939 -0.04209 -0.03526 -0.04796 D81 D82 D83 D84 D85 1 0.17571 0.16301 -0.01875 -0.02173 0.02422 D86 D87 D88 D89 D90 1 0.02124 0.04546 0.05713 -0.03589 -0.06173 RFO step: Lambda0=6.711451629D-07 Lambda=-1.63136939D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02160080 RMS(Int)= 0.00031552 Iteration 2 RMS(Cart)= 0.00037304 RMS(Int)= 0.00008058 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86540 0.00057 0.00000 0.00121 0.00124 2.86664 R2 2.94395 -0.00055 0.00000 -0.00001 0.00006 2.94400 R3 2.04077 0.00008 0.00000 -0.00050 -0.00050 2.04027 R4 2.05058 0.00015 0.00000 -0.00027 -0.00027 2.05031 R5 4.30776 -0.00030 0.00000 -0.03249 -0.03254 4.27522 R6 2.02841 0.00015 0.00000 0.00054 0.00054 2.02894 R7 2.59253 -0.00215 0.00000 0.00401 0.00396 2.59649 R8 4.73943 -0.00064 0.00000 0.01603 0.01603 4.75547 R9 2.87550 -0.00062 0.00000 -0.00123 -0.00121 2.87429 R10 4.23351 0.00026 0.00000 0.01740 0.01734 4.25086 R11 2.03066 -0.00018 0.00000 -0.00021 -0.00021 2.03044 R12 2.59314 -0.00041 0.00000 0.00107 0.00104 2.59418 R13 4.75956 0.00019 0.00000 -0.00813 -0.00807 4.75149 R14 2.03640 -0.00033 0.00000 0.00114 0.00114 2.03753 R15 2.04920 -0.00001 0.00000 0.00033 0.00033 2.04952 R16 2.59612 0.00013 0.00000 0.00025 0.00031 2.59643 R17 2.79427 0.00055 0.00000 0.00327 0.00327 2.79755 R18 2.00972 -0.00023 0.00000 0.00513 0.00521 2.01493 R19 2.80623 -0.00065 0.00000 -0.00327 -0.00325 2.80298 R20 2.00806 0.00079 0.00000 -0.00466 -0.00463 2.00343 R21 2.02697 0.00035 0.00000 -0.00021 -0.00021 2.02676 R22 2.64330 -0.00114 0.00000 0.00427 0.00419 2.64749 R23 2.02778 0.00000 0.00000 -0.00032 -0.00032 2.02746 R24 2.63277 0.00071 0.00000 0.00076 0.00073 2.63349 R25 2.25068 0.00024 0.00000 0.00030 0.00030 2.25098 R26 2.64055 -0.00017 0.00000 -0.00143 -0.00148 2.63907 R27 2.25143 -0.00009 0.00000 -0.00038 -0.00038 2.25105 A1 1.96812 -0.00005 0.00000 0.00028 -0.00014 1.96798 A2 1.94800 -0.00015 0.00000 -0.00222 -0.00206 1.94594 A3 1.83841 0.00009 0.00000 0.00376 0.00384 1.84226 A4 1.95262 0.00000 0.00000 -0.00089 -0.00079 1.95183 A5 1.88866 0.00009 0.00000 0.00225 0.00239 1.89105 A6 1.85998 0.00004 0.00000 -0.00290 -0.00296 1.85702 A7 1.74259 0.00010 0.00000 -0.00382 -0.00386 1.73873 A8 2.03007 0.00014 0.00000 -0.00334 -0.00323 2.02684 A9 2.07589 -0.00030 0.00000 0.00534 0.00524 2.08113 A10 2.17108 0.00008 0.00000 -0.00493 -0.00509 2.16600 A11 1.70448 -0.00001 0.00000 0.00816 0.00814 1.71261 A12 1.62662 0.00020 0.00000 0.00474 0.00480 1.63143 A13 2.10356 0.00004 0.00000 -0.00574 -0.00579 2.09777 A14 1.42337 -0.00019 0.00000 0.00580 0.00588 1.42925 A15 1.48294 0.00042 0.00000 0.00550 0.00558 1.48852 A16 1.70531 0.00035 0.00000 0.00546 0.00534 1.71066 A17 2.01732 0.00013 0.00000 0.00276 0.00286 2.02018 A18 2.09948 -0.00049 0.00000 -0.00333 -0.00340 2.09608 A19 2.12965 0.00055 0.00000 0.00628 0.00614 2.13579 A20 1.73079 -0.00025 0.00000 0.00052 0.00049 1.73128 A21 1.65281 -0.00018 0.00000 -0.01117 -0.01108 1.64174 A22 2.08625 0.00039 0.00000 0.00287 0.00283 2.08908 A23 1.44968 -0.00030 0.00000 0.00196 0.00200 1.45168 A24 1.50515 -0.00016 0.00000 -0.01183 -0.01179 1.49336 A25 1.95877 -0.00002 0.00000 0.00519 0.00478 1.96356 A26 1.94533 -0.00001 0.00000 -0.00050 -0.00040 1.94494 A27 1.90050 -0.00026 0.00000 -0.00114 -0.00100 1.89950 A28 1.94241 0.00019 0.00000 0.00005 0.00016 1.94257 A29 1.86150 0.00010 0.00000 -0.00561 -0.00548 1.85602 A30 1.84955 0.00000 0.00000 0.00151 0.00144 1.85099 A31 1.87810 0.00001 0.00000 -0.00456 -0.00468 1.87342 A32 1.66845 0.00061 0.00000 0.00152 0.00157 1.67001 A33 1.89223 -0.00056 0.00000 -0.00335 -0.00344 1.88879 A34 2.20450 0.00047 0.00000 -0.00055 -0.00059 2.20391 A35 2.09973 -0.00010 0.00000 -0.00631 -0.00648 2.09325 A36 1.87076 -0.00023 0.00000 0.00743 0.00735 1.87811 A37 1.69606 0.00005 0.00000 -0.01293 -0.01285 1.68321 A38 1.87708 0.00070 0.00000 0.00329 0.00323 1.88032 A39 2.20494 -0.00021 0.00000 -0.00376 -0.00378 2.20117 A40 2.07967 -0.00028 0.00000 0.01004 0.00994 2.08961 A41 2.10188 -0.00154 0.00000 0.00082 0.00085 2.10273 A42 2.07760 0.00039 0.00000 -0.00245 -0.00254 2.07506 A43 2.07353 0.00118 0.00000 0.00285 0.00290 2.07643 A44 2.07309 0.00031 0.00000 0.00249 0.00239 2.07548 A45 2.09473 0.00057 0.00000 0.00380 0.00385 2.09858 A46 2.09113 -0.00090 0.00000 -0.00629 -0.00624 2.08489 A47 1.86452 -0.00032 0.00000 -0.00088 -0.00087 1.86365 A48 2.28426 0.00030 0.00000 0.00144 0.00143 2.28569 A49 2.13414 0.00003 0.00000 -0.00052 -0.00053 2.13361 A50 1.86001 0.00014 0.00000 0.00044 0.00042 1.86043 A51 2.29286 -0.00048 0.00000 -0.00112 -0.00111 2.29175 A52 2.13009 0.00034 0.00000 0.00074 0.00075 2.13084 A53 1.92437 0.00003 0.00000 -0.00022 -0.00027 1.92410 D1 -1.07021 -0.00016 0.00000 -0.04289 -0.04287 -1.11307 D2 -2.87999 -0.00025 0.00000 -0.04921 -0.04917 -2.92916 D3 0.66194 0.00005 0.00000 -0.03815 -0.03811 0.62382 D4 -1.16878 -0.00035 0.00000 -0.04685 -0.04672 -1.21550 D5 1.14522 -0.00032 0.00000 -0.04570 -0.04574 1.09948 D6 -0.66457 -0.00041 0.00000 -0.05202 -0.05205 -0.71661 D7 2.87736 -0.00011 0.00000 -0.04096 -0.04099 2.83637 D8 1.04664 -0.00051 0.00000 -0.04966 -0.04959 0.99705 D9 -3.12635 -0.00030 0.00000 -0.04808 -0.04807 3.10876 D10 1.34705 -0.00039 0.00000 -0.05440 -0.05438 1.29267 D11 -1.39420 -0.00009 0.00000 -0.04334 -0.04332 -1.43753 D12 3.05826 -0.00049 0.00000 -0.05204 -0.05192 3.00634 D13 -0.12377 0.00019 0.00000 0.04968 0.04972 -0.07405 D14 2.06840 0.00041 0.00000 0.05338 0.05335 2.12174 D15 -2.18059 0.00024 0.00000 0.05423 0.05427 -2.12632 D16 -2.33674 0.00043 0.00000 0.05320 0.05328 -2.28346 D17 -0.14457 0.00066 0.00000 0.05690 0.05690 -0.08767 D18 1.88963 0.00049 0.00000 0.05775 0.05782 1.94745 D19 1.90259 0.00033 0.00000 0.05586 0.05587 1.95846 D20 -2.18843 0.00055 0.00000 0.05955 0.05949 -2.12894 D21 -0.15423 0.00038 0.00000 0.06041 0.06042 -0.09382 D22 1.09629 -0.00010 0.00000 0.00085 0.00067 1.09696 D23 -0.84721 0.00027 0.00000 0.00492 0.00484 -0.84237 D24 -3.11852 0.00008 0.00000 -0.00137 -0.00148 -3.11999 D25 1.22117 0.00044 0.00000 0.00270 0.00270 1.22386 D26 -0.99993 0.00015 0.00000 -0.00511 -0.00519 -1.00513 D27 -2.94343 0.00052 0.00000 -0.00105 -0.00102 -2.94446 D28 -0.60706 -0.00021 0.00000 0.00161 0.00168 -0.60538 D29 2.76966 -0.00002 0.00000 0.00247 0.00252 2.77218 D30 1.19227 -0.00003 0.00000 0.00094 0.00100 1.19328 D31 -1.71420 0.00016 0.00000 0.00180 0.00184 -1.71235 D32 2.95211 0.00009 0.00000 0.01244 0.01245 2.96456 D33 0.04564 0.00028 0.00000 0.01330 0.01329 0.05893 D34 1.60633 0.00005 0.00000 0.00084 0.00080 1.60713 D35 -1.30014 0.00024 0.00000 0.00171 0.00164 -1.29850 D36 1.26360 -0.00011 0.00000 -0.04597 -0.04596 1.21764 D37 -0.93016 -0.00022 0.00000 -0.04935 -0.04928 -0.97943 D38 -2.93974 -0.00038 0.00000 -0.04798 -0.04795 -2.98769 D39 3.07989 -0.00018 0.00000 -0.04179 -0.04182 3.03808 D40 0.88613 -0.00029 0.00000 -0.04517 -0.04513 0.84100 D41 -1.12345 -0.00044 0.00000 -0.04379 -0.04381 -1.16725 D42 -0.48290 0.00000 0.00000 -0.03532 -0.03534 -0.51824 D43 -2.67666 -0.00011 0.00000 -0.03870 -0.03865 -2.71531 D44 1.59695 -0.00027 0.00000 -0.03733 -0.03733 1.55962 D45 1.36722 -0.00019 0.00000 -0.04988 -0.05002 1.31720 D46 -0.82654 -0.00030 0.00000 -0.05326 -0.05334 -0.87988 D47 -2.83613 -0.00046 0.00000 -0.05188 -0.05201 -2.88814 D48 -1.09439 -0.00008 0.00000 0.00169 0.00189 -1.09250 D49 0.84152 0.00064 0.00000 0.00221 0.00229 0.84382 D50 3.13635 -0.00025 0.00000 -0.00268 -0.00257 3.13378 D51 -1.21093 0.00047 0.00000 -0.00216 -0.00216 -1.21309 D52 1.02541 -0.00056 0.00000 -0.00309 -0.00297 1.02244 D53 2.96132 0.00016 0.00000 -0.00256 -0.00257 2.95875 D54 -2.79817 0.00042 0.00000 0.00439 0.00434 -2.79383 D55 0.60794 0.00014 0.00000 -0.00127 -0.00134 0.60661 D56 1.70892 0.00021 0.00000 0.00552 0.00550 1.71442 D57 -1.16815 -0.00007 0.00000 -0.00015 -0.00018 -1.16833 D58 -0.09426 0.00053 0.00000 0.01100 0.01100 -0.08326 D59 -2.97133 0.00025 0.00000 0.00534 0.00532 -2.96601 D60 1.29920 0.00002 0.00000 0.00585 0.00586 1.30506 D61 -1.57787 -0.00026 0.00000 0.00018 0.00018 -1.57768 D62 -0.01831 -0.00008 0.00000 0.00700 0.00703 -0.01128 D63 -1.82630 -0.00032 0.00000 0.01722 0.01722 -1.80908 D64 1.83718 -0.00070 0.00000 -0.00516 -0.00512 1.83206 D65 1.76763 0.00039 0.00000 0.00551 0.00553 1.77316 D66 -0.04036 0.00015 0.00000 0.01572 0.01571 -0.02465 D67 -2.66007 -0.00023 0.00000 -0.00665 -0.00662 -2.66669 D68 -1.81416 -0.00013 0.00000 -0.02063 -0.02063 -1.83479 D69 2.66104 -0.00037 0.00000 -0.01042 -0.01044 2.65060 D70 0.04133 -0.00075 0.00000 -0.03279 -0.03278 0.00855 D71 1.90552 -0.00011 0.00000 -0.02558 -0.02566 1.87987 D72 -1.21323 -0.00013 0.00000 -0.02864 -0.02870 -1.24193 D73 -0.02601 -0.00023 0.00000 -0.02048 -0.02043 -0.04645 D74 3.13842 -0.00025 0.00000 -0.02354 -0.02348 3.11494 D75 -2.75857 0.00007 0.00000 0.00215 0.00208 -2.75648 D76 0.40587 0.00005 0.00000 -0.00091 -0.00096 0.40491 D77 -1.83777 -0.00001 0.00000 -0.00939 -0.00934 -1.84711 D78 1.27883 0.00019 0.00000 -0.00801 -0.00799 1.27084 D79 0.09293 -0.00006 0.00000 -0.00552 -0.00556 0.08736 D80 -3.07366 0.00014 0.00000 -0.00414 -0.00421 -3.07787 D81 2.75668 0.00029 0.00000 0.01030 0.01043 2.76711 D82 -0.40990 0.00049 0.00000 0.01167 0.01178 -0.39813 D83 -0.04356 0.00014 0.00000 0.01708 0.01707 -0.02649 D84 2.86341 0.00016 0.00000 0.01760 0.01761 2.88102 D85 -2.92495 0.00028 0.00000 0.01180 0.01177 -2.91318 D86 -0.01799 0.00030 0.00000 0.01233 0.01232 -0.00567 D87 -0.11140 -0.00007 0.00000 -0.00759 -0.00755 -0.11895 D88 3.05254 -0.00025 0.00000 -0.00885 -0.00879 3.04375 D89 0.08710 0.00018 0.00000 0.01699 0.01695 0.10405 D90 -3.07472 0.00019 0.00000 0.01967 0.01962 -3.05509 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.108879 0.001800 NO RMS Displacement 0.021585 0.001200 NO Predicted change in Energy=-5.760666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013121 -0.619975 0.234965 2 6 0 -0.151909 0.176451 1.515447 3 6 0 2.435352 0.096675 0.651615 4 6 0 1.497571 -0.716042 -0.227888 5 1 0 -0.447064 -1.593568 0.312550 6 1 0 -0.545493 -0.076385 -0.519779 7 1 0 1.821409 -1.741750 -0.302739 8 1 0 1.580369 -0.301728 -1.226768 9 6 0 1.005980 -1.148940 2.937015 10 6 0 2.309368 -1.174664 2.503068 11 1 0 3.483398 -0.010731 0.440576 12 1 0 -1.111087 0.110052 1.993294 13 6 0 1.980796 1.229283 1.280191 14 1 0 2.671334 1.971721 1.629809 15 6 0 0.657246 1.264360 1.738188 16 1 0 0.359029 2.026554 2.431881 17 6 0 2.534965 -2.475620 1.827257 18 6 0 0.355131 -2.412354 2.522575 19 8 0 1.304199 -3.128214 1.789681 20 8 0 3.520283 -2.949449 1.354479 21 8 0 -0.747811 -2.824659 2.702824 22 1 0 0.630699 -0.607100 3.775153 23 1 0 3.125836 -0.664082 2.946518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516958 0.000000 3 C 2.560153 2.728825 0.000000 4 C 1.557900 2.560575 1.521009 0.000000 5 H 1.079664 2.160335 3.358602 2.200847 0.000000 6 H 1.084979 2.088296 3.207421 2.160664 1.733293 7 H 2.194860 3.298375 2.160445 1.078217 2.355102 8 H 2.166613 3.278595 2.101914 1.084561 2.854616 9 C 2.926883 2.262349 2.969463 3.231977 3.032630 10 C 3.274862 2.976372 2.249456 2.885736 3.545669 11 H 3.529345 3.795502 1.074464 2.210840 4.239138 12 H 2.210996 1.073671 3.791769 3.524369 2.483576 13 C 2.895513 2.390027 1.372782 2.508405 3.846989 14 H 3.965926 3.347652 2.127992 3.471718 4.916387 15 C 2.495054 1.374005 2.388680 2.914377 3.379305 16 H 3.456907 2.126921 3.347372 3.986538 4.271608 17 C 3.512621 3.788139 2.829975 2.897572 3.459024 18 C 2.926218 2.823705 3.758063 3.427491 2.489606 19 O 3.221069 3.621638 3.602029 3.150643 2.757530 20 O 4.356598 4.825158 3.309072 3.403433 4.320170 21 O 3.395582 3.282015 4.782695 4.251715 2.705447 22 H 3.593674 2.516485 3.675400 4.097276 3.758233 23 H 4.128373 3.673972 2.514379 3.568025 4.535124 6 7 8 9 10 6 H 0.000000 7 H 2.902201 0.000000 8 H 2.251644 1.727887 0.000000 9 C 3.937876 3.392986 4.287747 0.000000 10 C 4.300472 2.903833 3.899376 1.373970 0.000000 11 H 4.142288 2.512200 2.546809 3.696664 2.643285 12 H 2.582672 4.159384 4.216906 2.637734 3.689157 13 C 3.365531 3.370180 2.964655 3.057986 2.717048 14 H 4.377607 4.271649 3.810356 3.771037 3.285322 15 C 2.888355 3.815411 3.477895 2.717134 3.043582 16 H 3.735347 4.880248 4.505362 3.279858 3.749225 17 C 4.555670 2.363178 3.868350 2.308558 1.483274 18 C 3.940025 3.253010 4.473647 1.480399 2.313288 19 O 4.250721 2.562812 4.142976 2.307127 2.309902 20 O 5.319574 2.662908 4.175706 3.473899 2.436275 21 O 4.240178 4.099633 5.217978 2.436937 3.479760 22 H 4.484588 4.397092 5.100425 1.066256 2.181344 23 H 5.083234 3.663410 4.464985 2.174619 1.060170 11 12 13 14 15 11 H 0.000000 12 H 4.851269 0.000000 13 C 2.121415 3.364660 0.000000 14 H 2.450274 4.231388 1.072516 0.000000 15 C 3.361070 2.127089 1.400992 2.137442 0.000000 16 H 4.228180 2.454910 2.142932 2.448076 1.072885 17 C 2.982966 4.472915 3.785854 4.453811 4.185835 18 C 4.459660 2.965210 4.177060 5.038050 3.771574 19 O 4.035801 4.044927 4.439048 5.282420 4.440260 20 O 3.077765 5.587327 4.453913 5.001443 5.108855 21 O 5.562291 3.041041 5.089560 5.987251 4.429987 22 H 4.428651 2.592903 3.379334 3.926450 2.766278 23 H 2.614281 4.411286 2.769945 2.981234 3.357513 16 17 18 19 20 16 H 0.000000 17 C 5.036848 0.000000 18 C 4.439837 2.288918 0.000000 19 O 5.279905 1.393584 1.396538 0.000000 20 O 5.992906 1.191169 3.416300 2.265477 0.000000 21 O 4.983249 3.415416 1.191204 2.266433 4.477749 22 H 2.968892 3.303316 2.214460 3.278981 4.438013 23 H 3.893532 2.209874 3.303481 3.275451 2.813019 21 22 23 21 O 0.000000 22 H 2.822720 0.000000 23 H 4.442141 2.629751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.986891 0.789276 1.436867 2 6 0 -1.403538 1.337921 0.085365 3 6 0 -1.329524 -1.389416 0.136756 4 6 0 -0.887179 -0.765362 1.451424 5 1 0 -0.077804 1.253226 1.788979 6 1 0 -1.769949 1.087783 2.125991 7 1 0 0.101723 -1.094230 1.727956 8 1 0 -1.555703 -1.151958 2.212930 9 6 0 0.369229 0.675737 -1.154405 10 6 0 0.393041 -0.697874 -1.133910 11 1 0 -1.188820 -2.451369 0.053494 12 1 0 -1.295051 2.397663 -0.048608 13 6 0 -2.277231 -0.766278 -0.636602 14 1 0 -2.824170 -1.317678 -1.376268 15 6 0 -2.305099 0.633887 -0.675827 16 1 0 -2.866155 1.129083 -1.444645 17 6 0 1.467039 -1.117259 -0.200772 18 6 0 1.399332 1.170622 -0.213366 19 8 0 1.965575 0.043905 0.386796 20 8 0 1.878469 -2.199106 0.080685 21 8 0 1.741352 2.276524 0.067649 22 1 0 0.052066 1.289141 -1.966837 23 1 0 0.105630 -1.339766 -1.927214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008807 0.9040937 0.6888903 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6524871383 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603250759 A.U. after 13 cycles Convg = 0.6452D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040879 0.000712476 -0.001010948 2 6 0.003619290 0.002764071 0.002867211 3 6 -0.000365527 0.000741964 0.000704535 4 6 0.000583575 0.000017998 0.000589523 5 1 0.000574308 -0.000235037 0.000631293 6 1 -0.000446840 -0.000459022 -0.000170779 7 1 0.000162346 0.000319199 -0.000810127 8 1 -0.000529157 0.000644054 0.000207700 9 6 -0.002414690 0.002596313 0.000480547 10 6 -0.001654694 -0.003673747 -0.000734839 11 1 -0.000152709 -0.000775254 0.000692457 12 1 -0.000068191 0.000253177 0.000105627 13 6 -0.005666853 -0.001006321 0.001316601 14 1 0.001039030 -0.000167123 -0.000621967 15 6 0.001284483 -0.001989334 -0.003474953 16 1 -0.000010324 -0.000072359 0.000199093 17 6 0.001645958 0.001237798 0.000453819 18 6 0.000753453 -0.001070926 0.000052043 19 8 -0.000890340 0.000010908 -0.000135451 20 8 0.000214653 -0.000410779 0.000083694 21 8 -0.000130638 0.000266150 0.000186071 22 1 0.000064948 -0.001113655 -0.002099749 23 1 0.002428798 0.001409449 0.000488600 ------------------------------------------------------------------- Cartesian Forces: Max 0.005666853 RMS 0.001429735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003461415 RMS 0.000564449 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 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.08300 -0.00182 0.00204 0.00355 0.00951 Eigenvalues --- 0.01112 0.01352 0.01481 0.01655 0.01939 Eigenvalues --- 0.01969 0.02275 0.02441 0.02909 0.03228 Eigenvalues --- 0.03377 0.03579 0.03964 0.04161 0.04385 Eigenvalues --- 0.04552 0.04791 0.05032 0.05149 0.05457 Eigenvalues --- 0.06238 0.07177 0.07384 0.07782 0.08095 Eigenvalues --- 0.08445 0.09238 0.11631 0.11948 0.13196 Eigenvalues --- 0.15420 0.16616 0.17687 0.18971 0.20295 Eigenvalues --- 0.22924 0.23153 0.25157 0.26995 0.27747 Eigenvalues --- 0.29396 0.31066 0.31731 0.33483 0.34125 Eigenvalues --- 0.35235 0.35669 0.36601 0.37008 0.37859 Eigenvalues --- 0.37900 0.37966 0.38128 0.38340 0.38414 Eigenvalues --- 0.63746 1.03219 1.042781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00076 0.00162 0.00158 -0.00337 0.46360 R6 R7 R8 R9 R10 1 -0.00009 -0.09973 0.14630 0.00669 0.50486 R11 R12 R13 R14 R15 1 0.00521 -0.12183 0.12926 0.00272 -0.00246 R16 R17 R18 R19 R20 1 -0.09392 0.00136 -0.03859 0.01908 -0.05305 R21 R22 R23 R24 R25 1 -0.00058 0.19213 0.00051 -0.01130 -0.00326 R26 R27 A1 A2 A3 1 0.00293 -0.00260 0.00866 0.01351 -0.02570 A4 A5 A6 A7 A8 1 0.01167 -0.01090 -0.00112 -0.04974 -0.00500 A9 A10 A11 A12 A13 1 0.05485 -0.07055 -0.04659 0.00701 -0.01296 A14 A15 A16 A17 A18 1 -0.01801 -0.00860 -0.06048 -0.00844 0.04846 A19 A20 A21 A22 A23 1 -0.08472 0.00382 0.00131 -0.01678 0.01743 A24 A25 A26 A27 A28 1 0.00317 0.00006 0.00754 -0.01316 0.01257 A29 A30 A31 A32 A33 1 -0.00808 -0.00056 -0.03380 0.01187 0.01429 A34 A35 A36 A37 A38 1 0.03277 0.03660 -0.00808 0.00003 0.00446 A39 A40 A41 A42 A43 1 0.06841 0.02317 0.03767 -0.00574 -0.04191 A44 A45 A46 A47 A48 1 -0.02035 0.03033 -0.01139 0.00513 -0.01239 A49 A50 A51 A52 A53 1 0.00695 0.00260 -0.00256 -0.00044 -0.02077 D1 D2 D3 D4 D5 1 -0.06905 0.01341 -0.07587 -0.05643 -0.03527 D6 D7 D8 D9 D10 1 0.04719 -0.04209 -0.02265 -0.04448 0.03798 D11 D12 D13 D14 D15 1 -0.05130 -0.03186 0.00790 0.03072 0.02637 D16 D17 D18 D19 D20 1 -0.02698 -0.00416 -0.00851 -0.02559 -0.00277 D21 D22 D23 D24 D25 1 -0.00712 0.02663 0.01456 -0.00380 -0.01587 D26 D27 D28 D29 D30 1 -0.02295 -0.03502 0.09103 0.09944 0.04790 D31 D32 D33 D34 D35 1 0.05631 -0.00474 0.00367 0.01899 0.02739 D36 D37 D38 D39 D40 1 0.03310 0.01302 0.01191 0.00292 -0.01716 D41 D42 D43 D44 D45 1 -0.01827 0.05691 0.03683 0.03572 0.03539 D46 D47 D48 D49 D50 1 0.01531 0.01421 -0.02670 -0.02385 -0.00327 D51 D52 D53 D54 D55 1 -0.00042 0.01300 0.01585 -0.11466 -0.06461 D56 D57 D58 D59 D60 1 -0.05392 -0.00387 -0.05574 -0.00569 -0.03046 D61 D62 D63 D64 D65 1 0.01960 0.00413 0.00556 -0.19556 0.00938 D66 D67 D68 D69 D70 1 0.01080 -0.19031 0.20591 0.20734 0.00623 D71 D72 D73 D74 D75 1 -0.01246 0.01152 0.01608 0.04006 -0.16509 D76 D77 D78 D79 D80 1 -0.14110 -0.02565 -0.04073 -0.03326 -0.04834 D81 D82 D83 D84 D85 1 0.16844 0.15336 -0.01574 -0.01832 0.02170 D86 D87 D88 D89 D90 1 0.01911 0.04660 0.06039 -0.03967 -0.06097 RFO step: Lambda0=9.959870600D-06 Lambda=-2.52472714D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.181 Iteration 1 RMS(Cart)= 0.02185464 RMS(Int)= 0.00042414 Iteration 2 RMS(Cart)= 0.00043681 RMS(Int)= 0.00020903 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86664 0.00017 0.00000 0.00476 0.00476 2.87139 R2 2.94400 -0.00074 0.00000 -0.00318 -0.00328 2.94073 R3 2.04027 0.00001 0.00000 -0.00088 -0.00088 2.03939 R4 2.05031 0.00012 0.00000 -0.00040 -0.00040 2.04991 R5 4.27522 -0.00007 0.00000 -0.08279 -0.08294 4.19228 R6 2.02894 0.00009 0.00000 0.00107 0.00107 2.03001 R7 2.59649 -0.00305 0.00000 -0.01172 -0.01155 2.58494 R8 4.75547 -0.00123 0.00000 -0.04191 -0.04152 4.71394 R9 2.87429 -0.00096 0.00000 -0.00185 -0.00192 2.87237 R10 4.25086 -0.00015 0.00000 0.08112 0.08078 4.33164 R11 2.03044 -0.00021 0.00000 0.00040 0.00040 2.03084 R12 2.59418 -0.00081 0.00000 -0.00670 -0.00669 2.58749 R13 4.75149 0.00059 0.00000 0.00860 0.00865 4.76014 R14 2.03753 -0.00020 0.00000 -0.00047 -0.00047 2.03706 R15 2.04952 0.00001 0.00000 0.00027 0.00027 2.04979 R16 2.59643 0.00039 0.00000 0.00123 0.00132 2.59775 R17 2.79755 0.00016 0.00000 0.00692 0.00704 2.80458 R18 2.01493 -0.00164 0.00000 0.00153 0.00138 2.01631 R19 2.80298 -0.00066 0.00000 -0.00898 -0.00899 2.79399 R20 2.00343 0.00200 0.00000 -0.00100 -0.00094 2.00249 R21 2.02676 0.00035 0.00000 0.00064 0.00064 2.02740 R22 2.64749 -0.00346 0.00000 -0.02489 -0.02471 2.62278 R23 2.02746 0.00008 0.00000 -0.00063 -0.00063 2.02682 R24 2.63349 0.00097 0.00000 0.00976 0.00957 2.64306 R25 2.25098 0.00031 0.00000 0.00044 0.00044 2.25143 R26 2.63907 0.00002 0.00000 -0.00473 -0.00482 2.63426 R27 2.25105 0.00006 0.00000 -0.00003 -0.00003 2.25102 A1 1.96798 -0.00017 0.00000 -0.00535 -0.00522 1.96276 A2 1.94594 0.00009 0.00000 0.00776 0.00770 1.95364 A3 1.84226 -0.00001 0.00000 -0.00549 -0.00549 1.83677 A4 1.95183 -0.00001 0.00000 -0.00025 -0.00027 1.95155 A5 1.89105 0.00010 0.00000 0.00382 0.00374 1.89479 A6 1.85702 0.00002 0.00000 -0.00061 -0.00058 1.85644 A7 1.73873 0.00011 0.00000 0.01388 0.01396 1.75269 A8 2.02684 0.00005 0.00000 -0.00924 -0.00937 2.01747 A9 2.08113 -0.00028 0.00000 0.00361 0.00321 2.08434 A10 2.16600 -0.00016 0.00000 0.01449 0.01412 2.18012 A11 1.71261 -0.00022 0.00000 -0.00351 -0.00350 1.70911 A12 1.63143 0.00038 0.00000 0.02311 0.02299 1.65442 A13 2.09777 0.00012 0.00000 -0.00833 -0.00845 2.08932 A14 1.42925 -0.00010 0.00000 -0.01520 -0.01495 1.41431 A15 1.48852 0.00058 0.00000 0.02925 0.02900 1.51753 A16 1.71066 0.00061 0.00000 -0.00472 -0.00447 1.70619 A17 2.02018 -0.00005 0.00000 -0.00339 -0.00343 2.01674 A18 2.09608 -0.00080 0.00000 0.00450 0.00444 2.10052 A19 2.13579 0.00099 0.00000 -0.00450 -0.00462 2.13117 A20 1.73128 -0.00039 0.00000 0.01490 0.01501 1.74629 A21 1.64174 0.00007 0.00000 -0.00714 -0.00747 1.63426 A22 2.08908 0.00072 0.00000 -0.00220 -0.00209 2.08699 A23 1.45168 -0.00069 0.00000 0.01735 0.01736 1.46903 A24 1.49336 0.00027 0.00000 -0.01039 -0.01025 1.48311 A25 1.96356 -0.00035 0.00000 -0.00943 -0.00938 1.95418 A26 1.94494 0.00050 0.00000 0.00777 0.00774 1.95267 A27 1.89950 -0.00039 0.00000 -0.00118 -0.00117 1.89833 A28 1.94257 -0.00002 0.00000 -0.00149 -0.00147 1.94110 A29 1.85602 0.00032 0.00000 0.00670 0.00665 1.86267 A30 1.85099 -0.00006 0.00000 -0.00198 -0.00198 1.84901 A31 1.87342 -0.00007 0.00000 0.00840 0.00829 1.88172 A32 1.67001 0.00082 0.00000 0.03268 0.03267 1.70268 A33 1.88879 -0.00038 0.00000 0.00015 -0.00018 1.88861 A34 2.20391 0.00016 0.00000 -0.00139 -0.00247 2.20144 A35 2.09325 0.00003 0.00000 -0.02694 -0.02748 2.06576 A36 1.87811 -0.00061 0.00000 -0.01843 -0.01866 1.85945 A37 1.68321 0.00040 0.00000 0.00919 0.00935 1.69256 A38 1.88032 0.00069 0.00000 0.00232 0.00241 1.88273 A39 2.20117 0.00002 0.00000 0.02254 0.02199 2.22316 A40 2.08961 -0.00057 0.00000 -0.00077 -0.00167 2.08795 A41 2.10273 -0.00158 0.00000 -0.02506 -0.02513 2.07759 A42 2.07506 0.00095 0.00000 0.00234 0.00222 2.07728 A43 2.07643 0.00066 0.00000 0.01491 0.01455 2.09098 A44 2.07548 0.00032 0.00000 -0.00504 -0.00488 2.07060 A45 2.09858 -0.00022 0.00000 -0.02097 -0.02114 2.07744 A46 2.08489 -0.00014 0.00000 0.02187 0.02167 2.10656 A47 1.86365 -0.00050 0.00000 -0.00079 -0.00078 1.86287 A48 2.28569 0.00048 0.00000 0.00442 0.00439 2.29008 A49 2.13361 0.00002 0.00000 -0.00340 -0.00343 2.13017 A50 1.86043 0.00002 0.00000 -0.00321 -0.00304 1.85740 A51 2.29175 -0.00040 0.00000 -0.00246 -0.00260 2.28915 A52 2.13084 0.00038 0.00000 0.00540 0.00526 2.13609 A53 1.92410 0.00016 0.00000 0.00164 0.00158 1.92568 D1 -1.11307 -0.00029 0.00000 -0.01770 -0.01773 -1.13081 D2 -2.92916 -0.00011 0.00000 -0.01851 -0.01845 -2.94761 D3 0.62382 0.00016 0.00000 0.01872 0.01879 0.64261 D4 -1.21550 -0.00031 0.00000 -0.03733 -0.03745 -1.25295 D5 1.09948 -0.00037 0.00000 -0.01600 -0.01603 1.08344 D6 -0.71661 -0.00020 0.00000 -0.01681 -0.01674 -0.73336 D7 2.83637 0.00007 0.00000 0.02042 0.02049 2.85687 D8 0.99705 -0.00039 0.00000 -0.03564 -0.03575 0.96130 D9 3.10876 -0.00031 0.00000 -0.01601 -0.01607 3.09270 D10 1.29267 -0.00014 0.00000 -0.01682 -0.01678 1.27590 D11 -1.43753 0.00013 0.00000 0.02041 0.02046 -1.41707 D12 3.00634 -0.00033 0.00000 -0.03565 -0.03579 2.97055 D13 -0.07405 0.00025 0.00000 -0.01573 -0.01577 -0.08982 D14 2.12174 0.00035 0.00000 -0.01895 -0.01897 2.10277 D15 -2.12632 0.00032 0.00000 -0.01759 -0.01762 -2.14394 D16 -2.28346 0.00028 0.00000 -0.02169 -0.02172 -2.30518 D17 -0.08767 0.00037 0.00000 -0.02491 -0.02493 -0.11259 D18 1.94745 0.00035 0.00000 -0.02355 -0.02358 1.92388 D19 1.95846 0.00021 0.00000 -0.02315 -0.02317 1.93529 D20 -2.12894 0.00030 0.00000 -0.02637 -0.02637 -2.15531 D21 -0.09382 0.00028 0.00000 -0.02502 -0.02502 -0.11884 D22 1.09696 0.00013 0.00000 0.02690 0.02721 1.12416 D23 -0.84237 0.00024 0.00000 0.01264 0.01271 -0.82966 D24 -3.11999 0.00015 0.00000 0.01982 0.01999 -3.10000 D25 1.22386 0.00026 0.00000 0.00555 0.00549 1.22935 D26 -1.00513 0.00031 0.00000 0.01546 0.01553 -0.98960 D27 -2.94446 0.00043 0.00000 0.00120 0.00103 -2.94342 D28 -0.60538 -0.00037 0.00000 -0.00348 -0.00349 -0.60887 D29 2.77218 -0.00017 0.00000 0.01336 0.01321 2.78539 D30 1.19328 -0.00007 0.00000 0.02694 0.02720 1.22048 D31 -1.71235 0.00013 0.00000 0.04379 0.04391 -1.66844 D32 2.96456 -0.00006 0.00000 0.03534 0.03535 2.99991 D33 0.05893 0.00013 0.00000 0.05218 0.05206 0.11099 D34 1.60713 -0.00027 0.00000 0.03352 0.03368 1.64081 D35 -1.29850 -0.00008 0.00000 0.05036 0.05039 -1.24811 D36 1.21764 0.00029 0.00000 -0.00665 -0.00685 1.21079 D37 -0.97943 -0.00009 0.00000 -0.00846 -0.00870 -0.98813 D38 -2.98769 -0.00018 0.00000 -0.00915 -0.00938 -2.99707 D39 3.03808 0.00016 0.00000 0.00694 0.00699 3.04506 D40 0.84100 -0.00022 0.00000 0.00513 0.00514 0.84614 D41 -1.16725 -0.00032 0.00000 0.00444 0.00445 -1.16280 D42 -0.51824 0.00003 0.00000 0.00359 0.00367 -0.51456 D43 -2.71531 -0.00035 0.00000 0.00178 0.00182 -2.71349 D44 1.55962 -0.00045 0.00000 0.00108 0.00114 1.56076 D45 1.31720 0.00052 0.00000 -0.01091 -0.01076 1.30644 D46 -0.87988 0.00015 0.00000 -0.01273 -0.01261 -0.89248 D47 -2.88814 0.00005 0.00000 -0.01342 -0.01329 -2.90143 D48 -1.09250 -0.00037 0.00000 0.01147 0.01145 -1.08105 D49 0.84382 0.00038 0.00000 0.01302 0.01299 0.85681 D50 3.13378 -0.00038 0.00000 0.01257 0.01252 -3.13688 D51 -1.21309 0.00036 0.00000 0.01412 0.01406 -1.19903 D52 1.02244 -0.00107 0.00000 0.01380 0.01375 1.03619 D53 2.95875 -0.00032 0.00000 0.01535 0.01529 2.97404 D54 -2.79383 0.00066 0.00000 -0.01616 -0.01596 -2.80979 D55 0.60661 0.00041 0.00000 0.01578 0.01575 0.62235 D56 1.71442 0.00005 0.00000 -0.00717 -0.00701 1.70741 D57 -1.16833 -0.00020 0.00000 0.02478 0.02470 -1.14363 D58 -0.08326 0.00033 0.00000 -0.01984 -0.01963 -0.10289 D59 -2.96601 0.00007 0.00000 0.01210 0.01207 -2.95393 D60 1.30506 -0.00045 0.00000 -0.00539 -0.00509 1.29997 D61 -1.57768 -0.00070 0.00000 0.02655 0.02661 -1.55107 D62 -0.01128 -0.00012 0.00000 -0.02143 -0.02135 -0.03264 D63 -1.80908 -0.00059 0.00000 -0.02528 -0.02528 -1.83437 D64 1.83206 -0.00075 0.00000 -0.07355 -0.07392 1.75814 D65 1.77316 0.00063 0.00000 0.01873 0.01884 1.79200 D66 -0.02465 0.00016 0.00000 0.01488 0.01492 -0.00973 D67 -2.66669 0.00000 0.00000 -0.03339 -0.03372 -2.70041 D68 -1.83479 0.00019 0.00000 -0.05177 -0.05168 -1.88647 D69 2.65060 -0.00028 0.00000 -0.05563 -0.05561 2.59499 D70 0.00855 -0.00044 0.00000 -0.10389 -0.10424 -0.09569 D71 1.87987 -0.00004 0.00000 0.00792 0.00808 1.88794 D72 -1.24193 0.00001 0.00000 0.02356 0.02384 -1.21809 D73 -0.04645 -0.00020 0.00000 -0.01385 -0.01383 -0.06027 D74 3.11494 -0.00015 0.00000 0.00179 0.00194 3.11688 D75 -2.75648 0.00016 0.00000 0.04398 0.04324 -2.71324 D76 0.40491 0.00021 0.00000 0.05962 0.05900 0.46391 D77 -1.84711 0.00023 0.00000 0.00462 0.00476 -1.84235 D78 1.27084 0.00027 0.00000 0.01540 0.01563 1.28647 D79 0.08736 -0.00011 0.00000 -0.01113 -0.01117 0.07620 D80 -3.07787 -0.00007 0.00000 -0.00036 -0.00030 -3.07817 D81 2.76711 0.00021 0.00000 0.04130 0.04091 2.80802 D82 -0.39813 0.00025 0.00000 0.05207 0.05178 -0.34635 D83 -0.02649 0.00002 0.00000 -0.01321 -0.01311 -0.03960 D84 2.88102 -0.00018 0.00000 -0.03577 -0.03605 2.84497 D85 -2.91318 0.00011 0.00000 0.02422 0.02481 -2.88837 D86 -0.00567 -0.00010 0.00000 0.00165 0.00186 -0.00381 D87 -0.11895 -0.00001 0.00000 0.00202 0.00205 -0.11690 D88 3.04375 -0.00006 0.00000 -0.00772 -0.00772 3.03604 D89 0.10405 0.00014 0.00000 0.00659 0.00656 0.11062 D90 -3.05509 0.00008 0.00000 -0.00738 -0.00759 -3.06268 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.120141 0.001800 NO RMS Displacement 0.021934 0.001200 NO Predicted change in Energy=-5.289344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015791 -0.611756 0.233930 2 6 0 -0.124368 0.173374 1.527274 3 6 0 2.429039 0.111573 0.627148 4 6 0 1.493063 -0.708581 -0.245594 5 1 0 -0.448982 -1.583514 0.299841 6 1 0 -0.550321 -0.051494 -0.502507 7 1 0 1.825080 -1.731451 -0.319871 8 1 0 1.562159 -0.299426 -1.247791 9 6 0 0.984760 -1.148618 2.921450 10 6 0 2.298498 -1.177875 2.517779 11 1 0 3.475778 0.012862 0.404613 12 1 0 -1.085980 0.116559 2.002729 13 6 0 1.975822 1.238505 1.259157 14 1 0 2.687305 1.962154 1.607214 15 6 0 0.674920 1.262431 1.742269 16 1 0 0.372326 1.995701 2.464151 17 6 0 2.543284 -2.481025 1.863642 18 6 0 0.348743 -2.429204 2.523705 19 8 0 1.313489 -3.145602 1.817135 20 8 0 3.538538 -2.960987 1.418055 21 8 0 -0.757048 -2.840003 2.689245 22 1 0 0.599671 -0.634624 3.773492 23 1 0 3.111155 -0.639163 2.932848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519477 0.000000 3 C 2.549822 2.708124 0.000000 4 C 1.556165 2.556752 1.519994 0.000000 5 H 1.079200 2.167630 3.356107 2.198759 0.000000 6 H 1.084765 2.086148 3.190502 2.161755 1.732373 7 H 2.198623 3.292513 2.158320 1.077968 2.361628 8 H 2.164325 3.281599 2.106133 1.084703 2.844069 9 C 2.906869 2.218457 2.989623 3.237618 3.019533 10 C 3.278293 2.945717 2.292205 2.916366 3.554214 11 H 3.520055 3.774543 1.074675 2.207806 4.238293 12 H 2.207485 1.074236 3.774600 3.519555 2.489145 13 C 2.883796 2.370061 1.369240 2.507683 3.842363 14 H 3.955744 3.333411 2.109949 3.462938 4.910935 15 C 2.494416 1.367892 2.375901 2.916478 3.382773 16 H 3.449613 2.108393 3.339849 3.988973 4.262577 17 C 3.540954 3.778272 2.874636 2.948457 3.493516 18 C 2.942286 2.826680 3.792111 3.455290 2.509408 19 O 3.257443 3.628643 3.642761 3.197838 2.801536 20 O 4.396679 4.822139 3.361122 3.467712 4.364419 21 O 3.404546 3.291033 4.807826 4.268399 2.717153 22 H 3.587469 2.494512 3.715223 4.117848 3.750509 23 H 4.106847 3.620008 2.518956 3.567287 4.527593 6 7 8 9 10 6 H 0.000000 7 H 2.915158 0.000000 8 H 2.253772 1.726516 0.000000 9 C 3.909429 3.398822 4.293843 0.000000 10 C 4.301933 2.929646 3.936164 1.374669 0.000000 11 H 4.127527 2.508447 2.547528 3.726751 2.696166 12 H 2.567368 4.157388 4.213260 2.594741 3.659989 13 C 3.339006 3.367000 2.970040 3.073073 2.743563 14 H 4.357514 4.254386 3.812054 3.781901 3.292427 15 C 2.875175 3.812954 3.488129 2.701782 3.031915 16 H 3.720665 4.873698 4.523474 3.235883 3.712761 17 C 4.590390 2.417728 3.924665 2.307220 1.478518 18 C 3.952187 3.279078 4.498056 1.484122 2.316766 19 O 4.292789 2.613110 4.190027 2.305541 2.309350 20 O 5.373312 2.732779 4.254023 3.473710 2.434458 21 O 4.243324 4.117166 5.228145 2.438974 3.482589 22 H 4.466172 4.411380 5.123673 1.066986 2.181272 23 H 5.055040 3.664323 4.471304 2.186603 1.059672 11 12 13 14 15 11 H 0.000000 12 H 4.834703 0.000000 13 C 2.117147 3.344591 0.000000 14 H 2.422329 4.219043 1.072856 0.000000 15 C 3.345975 2.116985 1.387918 2.134841 0.000000 16 H 4.219568 2.422961 2.143958 2.468723 1.072549 17 C 3.036081 4.465237 3.810816 4.452902 4.185568 18 C 4.498065 2.968292 4.206965 5.058938 3.787506 19 O 4.080025 4.053837 4.468827 5.293450 4.454675 20 O 3.142417 5.585633 4.483644 4.999770 5.112992 21 O 5.592423 3.052992 5.113507 6.007917 4.447162 22 H 4.476670 2.557596 3.424074 3.974195 2.780350 23 H 2.636297 4.364880 2.759685 2.950221 3.311915 16 17 18 19 20 16 H 0.000000 17 C 5.011461 0.000000 18 C 4.425369 2.292243 0.000000 19 O 5.266632 1.398650 1.393988 0.000000 20 O 5.973941 1.191404 3.417609 2.268081 0.000000 21 O 4.970933 3.420917 1.191189 2.267398 4.481364 22 H 2.946976 3.291558 2.201239 3.262190 4.426849 23 H 3.829277 2.204118 3.317011 3.280039 2.805017 21 22 23 21 O 0.000000 22 H 2.807129 0.000000 23 H 4.457132 2.648444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.004282 0.813445 1.419958 2 6 0 -1.383316 1.332835 0.043231 3 6 0 -1.374108 -1.372720 0.160790 4 6 0 -0.928684 -0.740104 1.469139 5 1 0 -0.098849 1.270894 1.788203 6 1 0 -1.801900 1.141387 2.077966 7 1 0 0.051292 -1.085734 1.755851 8 1 0 -1.607084 -1.098386 2.235943 9 6 0 0.378651 0.674603 -1.133100 10 6 0 0.398449 -0.699911 -1.127454 11 1 0 -1.257410 -2.439207 0.098227 12 1 0 -1.270408 2.391387 -0.100656 13 6 0 -2.299378 -0.746524 -0.630773 14 1 0 -2.826097 -1.319547 -1.369171 15 6 0 -2.289663 0.639059 -0.710652 16 1 0 -2.801026 1.145252 -1.506037 17 6 0 1.467436 -1.134525 -0.203119 18 6 0 1.427365 1.157366 -0.200492 19 8 0 1.982928 0.022946 0.389121 20 8 0 1.877197 -2.219833 0.068258 21 8 0 1.774030 2.260306 0.086349 22 1 0 0.107380 1.296545 -1.956544 23 1 0 0.076029 -1.351083 -1.898768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030939 0.8941290 0.6834507 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4758291605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602720671 A.U. after 13 cycles Convg = 0.9237D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073057 0.001681453 -0.000806570 2 6 -0.006152480 -0.005518839 0.001016506 3 6 0.001126896 -0.002826210 -0.004316257 4 6 0.000690754 -0.000012956 0.001335142 5 1 0.000235380 -0.000376525 0.001697578 6 1 -0.000125465 -0.000599551 -0.000777415 7 1 -0.000134668 -0.000815352 0.000129254 8 1 0.000113460 0.000960971 0.000368136 9 6 -0.002526471 0.003443294 0.005059745 10 6 -0.001072079 -0.002142441 -0.005095515 11 1 -0.000119912 -0.001013443 0.001504899 12 1 0.000264642 -0.000430888 0.000491622 13 6 0.007486093 -0.000012088 0.003914529 14 1 -0.000867012 0.001876001 -0.000584100 15 6 -0.005288527 0.001782254 0.001774511 16 1 0.001745509 0.002438755 -0.001105135 17 6 0.000357403 -0.000365706 -0.000490911 18 6 0.002213392 0.000077974 -0.004331235 19 8 -0.000041213 -0.000536078 -0.000373901 20 8 -0.000471472 0.000042356 -0.000296042 21 8 0.000713215 0.000243359 0.000989235 22 1 0.000560041 0.001097863 -0.002719545 23 1 0.001365571 0.001005796 0.002615470 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486093 RMS 0.002264167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005715942 RMS 0.001038520 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 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.08450 -0.00532 0.00301 0.00530 0.00966 Eigenvalues --- 0.01189 0.01410 0.01483 0.01683 0.01936 Eigenvalues --- 0.01982 0.02311 0.02463 0.02905 0.03210 Eigenvalues --- 0.03397 0.03587 0.03985 0.04190 0.04385 Eigenvalues --- 0.04597 0.04868 0.05094 0.05370 0.05477 Eigenvalues --- 0.06467 0.07187 0.07425 0.07836 0.08085 Eigenvalues --- 0.08434 0.09343 0.11764 0.12096 0.13115 Eigenvalues --- 0.15504 0.16626 0.18131 0.19060 0.20380 Eigenvalues --- 0.22911 0.23179 0.25276 0.27003 0.27773 Eigenvalues --- 0.29721 0.30870 0.31859 0.33462 0.34546 Eigenvalues --- 0.35240 0.35725 0.36601 0.37011 0.37864 Eigenvalues --- 0.37901 0.37974 0.38131 0.38342 0.38434 Eigenvalues --- 0.63725 1.03219 1.042831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00028 0.00043 0.00135 -0.00344 0.48897 R6 R7 R8 R9 R10 1 -0.00004 -0.10815 0.15587 0.00801 0.48775 R11 R12 R13 R14 R15 1 0.00539 -0.12530 0.12808 0.00184 -0.00237 R16 R17 R18 R19 R20 1 -0.09481 -0.00166 -0.03959 0.02052 -0.05054 R21 R22 R23 R24 R25 1 -0.00077 0.17868 0.00047 -0.01073 -0.00327 R26 R27 A1 A2 A3 1 0.00499 -0.00246 0.00763 0.01414 -0.02470 A4 A5 A6 A7 A8 1 0.01206 -0.01133 -0.00181 -0.05201 -0.00364 A9 A10 A11 A12 A13 1 0.05744 -0.07209 -0.04414 -0.00038 -0.01076 A14 A15 A16 A17 A18 1 -0.01441 -0.01701 -0.05443 -0.00763 0.04676 A19 A20 A21 A22 A23 1 -0.08174 -0.00300 0.00076 -0.01499 0.00844 A24 A25 A26 A27 A28 1 0.00829 -0.00070 0.00809 -0.01346 0.01435 A29 A30 A31 A32 A33 1 -0.00899 -0.00102 -0.03690 0.01062 0.01941 A34 A35 A36 A37 A38 1 0.04063 0.04138 -0.00602 0.00479 0.00096 A39 A40 A41 A42 A43 1 0.06504 0.01306 0.02872 -0.00233 -0.03495 A44 A45 A46 A47 A48 1 -0.01831 0.02277 -0.00495 0.00538 -0.01339 A49 A50 A51 A52 A53 1 0.00784 -0.00046 0.00035 -0.00049 -0.02006 D1 D2 D3 D4 D5 1 -0.06862 0.01141 -0.08354 -0.05182 -0.03452 D6 D7 D8 D9 D10 1 0.04552 -0.04944 -0.01771 -0.04388 0.03616 D11 D12 D13 D14 D15 1 -0.05880 -0.02707 0.01635 0.04126 0.03637 D16 D17 D18 D19 D20 1 -0.01883 0.00608 0.00119 -0.01660 0.00832 D21 D22 D23 D24 D25 1 0.00342 0.02356 0.00831 -0.00599 -0.02124 D26 D27 D28 D29 D30 1 -0.02510 -0.04035 0.09056 0.09345 0.04293 D31 D32 D33 D34 D35 1 0.04581 -0.01116 -0.00827 0.01385 0.01673 D36 D37 D38 D39 D40 1 0.03276 0.01137 0.01034 -0.00167 -0.02306 D41 D42 D43 D44 D45 1 -0.02410 0.05456 0.03317 0.03213 0.04099 D46 D47 D48 D49 D50 1 0.01960 0.01856 -0.02995 -0.02865 -0.00642 D51 D52 D53 D54 D55 1 -0.00511 0.00940 0.01070 -0.10694 -0.06861 D56 D57 D58 D59 D60 1 -0.05201 -0.01368 -0.04591 -0.00758 -0.02840 D61 D62 D63 D64 D65 1 0.00993 0.00864 0.00533 -0.18219 0.01315 D66 D67 D68 D69 D70 1 0.00983 -0.17768 0.22036 0.21705 0.02953 D71 D72 D73 D74 D75 1 -0.01539 0.00435 0.01512 0.03486 -0.17386 D76 D77 D78 D79 D80 1 -0.15412 -0.02625 -0.04156 -0.03065 -0.04596 D81 D82 D83 D84 D85 1 0.15592 0.14061 -0.01103 -0.00988 0.01677 D86 D87 D88 D89 D90 1 0.01792 0.04320 0.05697 -0.03725 -0.05483 RFO step: Lambda0=5.926213324D-05 Lambda=-5.33183241D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.02352583 RMS(Int)= 0.00034383 Iteration 2 RMS(Cart)= 0.00036734 RMS(Int)= 0.00011278 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87139 -0.00027 0.00000 0.00048 0.00045 2.87185 R2 2.94073 0.00160 0.00000 0.00179 0.00170 2.94243 R3 2.03939 0.00034 0.00000 0.00030 0.00030 2.03969 R4 2.04991 0.00028 0.00000 -0.00007 -0.00007 2.04984 R5 4.19228 -0.00121 0.00000 -0.05753 -0.05755 4.13473 R6 2.03001 0.00000 0.00000 -0.00013 -0.00013 2.02988 R7 2.58494 0.00476 0.00000 0.00824 0.00829 2.59323 R8 4.71394 -0.00162 0.00000 -0.03443 -0.03442 4.67952 R9 2.87237 -0.00056 0.00000 -0.00292 -0.00294 2.86943 R10 4.33164 -0.00235 0.00000 0.05942 0.05933 4.39097 R11 2.03084 -0.00034 0.00000 -0.00055 -0.00055 2.03029 R12 2.58749 0.00312 0.00000 0.00133 0.00144 2.58892 R13 4.76014 0.00033 0.00000 0.01323 0.01326 4.77340 R14 2.03706 0.00072 0.00000 0.00049 0.00049 2.03755 R15 2.04979 0.00003 0.00000 -0.00018 -0.00018 2.04962 R16 2.59775 0.00172 0.00000 0.00022 0.00020 2.59794 R17 2.80458 0.00025 0.00000 0.00856 0.00854 2.81313 R18 2.01631 -0.00022 0.00000 -0.00300 -0.00304 2.01328 R19 2.79399 0.00076 0.00000 -0.00675 -0.00671 2.78729 R20 2.00249 0.00266 0.00000 -0.00092 -0.00087 2.00162 R21 2.02740 0.00050 0.00000 0.00050 0.00050 2.02791 R22 2.62278 0.00572 0.00000 0.02133 0.02149 2.64427 R23 2.02682 0.00043 0.00000 -0.00031 -0.00031 2.02652 R24 2.64306 -0.00064 0.00000 0.00329 0.00328 2.64634 R25 2.25143 -0.00030 0.00000 -0.00013 -0.00013 2.25130 R26 2.63426 -0.00014 0.00000 -0.00749 -0.00756 2.62669 R27 2.25102 -0.00061 0.00000 -0.00018 -0.00018 2.25084 A1 1.96276 0.00049 0.00000 0.00146 0.00117 1.96392 A2 1.95364 -0.00091 0.00000 0.00135 0.00142 1.95506 A3 1.83677 0.00039 0.00000 -0.00277 -0.00266 1.83411 A4 1.95155 -0.00023 0.00000 -0.00269 -0.00259 1.94896 A5 1.89479 0.00009 0.00000 0.00004 0.00012 1.89491 A6 1.85644 0.00024 0.00000 0.00266 0.00261 1.85905 A7 1.75269 -0.00137 0.00000 0.01374 0.01389 1.76657 A8 2.01747 0.00036 0.00000 0.00096 0.00095 2.01842 A9 2.08434 -0.00037 0.00000 -0.01113 -0.01137 2.07297 A10 2.18012 -0.00120 0.00000 0.01430 0.01432 2.19444 A11 1.70911 0.00062 0.00000 -0.00715 -0.00713 1.70198 A12 1.65442 0.00006 0.00000 0.01306 0.01301 1.66743 A13 2.08932 0.00031 0.00000 0.00121 0.00124 2.09056 A14 1.41431 0.00056 0.00000 -0.01412 -0.01414 1.40017 A15 1.51753 0.00013 0.00000 0.01940 0.01946 1.53699 A16 1.70619 -0.00138 0.00000 -0.01495 -0.01481 1.69138 A17 2.01674 0.00060 0.00000 0.00052 0.00059 2.01733 A18 2.10052 -0.00009 0.00000 0.00572 0.00548 2.10600 A19 2.13117 -0.00068 0.00000 -0.01384 -0.01400 2.11717 A20 1.74629 -0.00028 0.00000 0.01066 0.01062 1.75691 A21 1.63426 0.00084 0.00000 -0.00648 -0.00648 1.62779 A22 2.08699 -0.00018 0.00000 -0.00161 -0.00153 2.08546 A23 1.46903 -0.00028 0.00000 0.02018 0.02024 1.48927 A24 1.48311 0.00012 0.00000 -0.01705 -0.01691 1.46620 A25 1.95418 0.00147 0.00000 0.00079 0.00052 1.95469 A26 1.95267 -0.00082 0.00000 -0.00122 -0.00119 1.95148 A27 1.89833 -0.00012 0.00000 0.00003 0.00015 1.89848 A28 1.94110 -0.00059 0.00000 -0.00322 -0.00310 1.93800 A29 1.86267 -0.00050 0.00000 0.00326 0.00330 1.86597 A30 1.84901 0.00053 0.00000 0.00067 0.00063 1.84964 A31 1.88172 0.00119 0.00000 0.01366 0.01352 1.89524 A32 1.70268 -0.00114 0.00000 -0.00585 -0.00568 1.69700 A33 1.88861 -0.00194 0.00000 -0.00676 -0.00666 1.88195 A34 2.20144 0.00054 0.00000 -0.00513 -0.00531 2.19612 A35 2.06576 0.00154 0.00000 0.00154 0.00139 2.06715 A36 1.85945 0.00027 0.00000 -0.01151 -0.01160 1.84785 A37 1.69256 -0.00116 0.00000 -0.01037 -0.01032 1.68224 A38 1.88273 0.00064 0.00000 0.00415 0.00402 1.88675 A39 2.22316 -0.00127 0.00000 0.00052 -0.00018 2.22298 A40 2.08795 0.00064 0.00000 0.01617 0.01578 2.10373 A41 2.07759 0.00190 0.00000 0.02845 0.02841 2.10601 A42 2.07728 -0.00074 0.00000 -0.00456 -0.00456 2.07271 A43 2.09098 -0.00093 0.00000 -0.02650 -0.02646 2.06452 A44 2.07060 -0.00058 0.00000 -0.00134 -0.00143 2.06917 A45 2.07744 0.00320 0.00000 0.02558 0.02553 2.10297 A46 2.10656 -0.00264 0.00000 -0.02733 -0.02725 2.07932 A47 1.86287 0.00009 0.00000 0.00094 0.00100 1.86387 A48 2.29008 0.00027 0.00000 0.00311 0.00308 2.29316 A49 2.13017 -0.00037 0.00000 -0.00406 -0.00409 2.12608 A50 1.85740 0.00173 0.00000 0.00389 0.00385 1.86125 A51 2.28915 -0.00144 0.00000 -0.00632 -0.00631 2.28284 A52 2.13609 -0.00028 0.00000 0.00222 0.00223 2.13833 A53 1.92568 -0.00053 0.00000 -0.00168 -0.00171 1.92397 D1 -1.13081 0.00088 0.00000 0.01987 0.02004 -1.11076 D2 -2.94761 0.00079 0.00000 0.02038 0.02043 -2.92717 D3 0.64261 -0.00001 0.00000 0.04044 0.04038 0.68299 D4 -1.25295 0.00114 0.00000 0.01026 0.01019 -1.24276 D5 1.08344 0.00021 0.00000 0.01853 0.01865 1.10210 D6 -0.73336 0.00012 0.00000 0.01904 0.01904 -0.71431 D7 2.85687 -0.00067 0.00000 0.03909 0.03899 2.89585 D8 0.96130 0.00047 0.00000 0.00891 0.00880 0.97010 D9 3.09270 0.00027 0.00000 0.02075 0.02091 3.11361 D10 1.27590 0.00018 0.00000 0.02126 0.02130 1.29720 D11 -1.41707 -0.00062 0.00000 0.04132 0.04125 -1.37582 D12 2.97055 0.00053 0.00000 0.01114 0.01106 2.98162 D13 -0.08982 -0.00006 0.00000 -0.04872 -0.04877 -0.13859 D14 2.10277 -0.00033 0.00000 -0.05334 -0.05341 2.04936 D15 -2.14394 -0.00023 0.00000 -0.05322 -0.05324 -2.19719 D16 -2.30518 0.00097 0.00000 -0.04953 -0.04952 -2.35470 D17 -0.11259 0.00070 0.00000 -0.05416 -0.05417 -0.16676 D18 1.92388 0.00079 0.00000 -0.05403 -0.05400 1.86988 D19 1.93529 0.00076 0.00000 -0.05125 -0.05128 1.88400 D20 -2.15531 0.00048 0.00000 -0.05587 -0.05593 -2.21124 D21 -0.11884 0.00058 0.00000 -0.05575 -0.05576 -0.17460 D22 1.12416 -0.00121 0.00000 0.01189 0.01197 1.13613 D23 -0.82966 0.00102 0.00000 0.01784 0.01785 -0.81181 D24 -3.10000 -0.00101 0.00000 0.01438 0.01445 -3.08555 D25 1.22935 0.00123 0.00000 0.02033 0.02033 1.24969 D26 -0.98960 -0.00056 0.00000 0.01710 0.01715 -0.97244 D27 -2.94342 0.00168 0.00000 0.02305 0.02304 -2.92038 D28 -0.60887 0.00002 0.00000 -0.00906 -0.00898 -0.61785 D29 2.78539 0.00052 0.00000 0.00838 0.00856 2.79395 D30 1.22048 -0.00164 0.00000 0.01233 0.01230 1.23278 D31 -1.66844 -0.00113 0.00000 0.02977 0.02984 -1.63860 D32 2.99991 -0.00082 0.00000 0.01207 0.01207 3.01198 D33 0.11099 -0.00031 0.00000 0.02952 0.02961 0.14060 D34 1.64081 -0.00150 0.00000 0.01719 0.01717 1.65798 D35 -1.24811 -0.00099 0.00000 0.03463 0.03471 -1.21340 D36 1.21079 0.00001 0.00000 0.01495 0.01484 1.22563 D37 -0.98813 0.00042 0.00000 0.01848 0.01842 -0.96971 D38 -2.99707 0.00038 0.00000 0.01747 0.01739 -2.97968 D39 3.04506 -0.00088 0.00000 0.01930 0.01923 3.06429 D40 0.84614 -0.00047 0.00000 0.02283 0.02281 0.86895 D41 -1.16280 -0.00051 0.00000 0.02183 0.02178 -1.14102 D42 -0.51456 -0.00011 0.00000 0.03047 0.03040 -0.48416 D43 -2.71349 0.00030 0.00000 0.03400 0.03398 -2.67950 D44 1.56076 0.00026 0.00000 0.03300 0.03295 1.59371 D45 1.30644 -0.00053 0.00000 0.00047 0.00049 1.30692 D46 -0.89248 -0.00012 0.00000 0.00399 0.00407 -0.88842 D47 -2.90143 -0.00016 0.00000 0.00299 0.00304 -2.89839 D48 -1.08105 0.00027 0.00000 0.01674 0.01668 -1.06436 D49 0.85681 0.00060 0.00000 0.01458 0.01455 0.87136 D50 -3.13688 0.00009 0.00000 0.01763 0.01756 -3.11932 D51 -1.19903 0.00042 0.00000 0.01547 0.01543 -1.18360 D52 1.03619 0.00012 0.00000 0.01895 0.01885 1.05504 D53 2.97404 0.00045 0.00000 0.01679 0.01671 2.99076 D54 -2.80979 -0.00022 0.00000 -0.01672 -0.01679 -2.82658 D55 0.62235 -0.00092 0.00000 -0.00235 -0.00240 0.61995 D56 1.70741 0.00091 0.00000 0.00373 0.00360 1.71102 D57 -1.14363 0.00021 0.00000 0.01810 0.01799 -1.12564 D58 -0.10289 0.00077 0.00000 -0.00451 -0.00460 -0.10749 D59 -2.95393 0.00007 0.00000 0.00986 0.00979 -2.94414 D60 1.29997 0.00055 0.00000 0.00922 0.00929 1.30926 D61 -1.55107 -0.00015 0.00000 0.02359 0.02368 -1.52739 D62 -0.03264 0.00059 0.00000 -0.01953 -0.01960 -0.05223 D63 -1.83437 0.00153 0.00000 -0.00490 -0.00495 -1.83932 D64 1.75814 0.00122 0.00000 -0.05879 -0.05878 1.69936 D65 1.79200 -0.00101 0.00000 -0.02319 -0.02317 1.76882 D66 -0.00973 -0.00006 0.00000 -0.00856 -0.00853 -0.01826 D67 -2.70041 -0.00038 0.00000 -0.06245 -0.06236 -2.76277 D68 -1.88647 -0.00039 0.00000 -0.04270 -0.04266 -1.92913 D69 2.59499 0.00055 0.00000 -0.02807 -0.02801 2.56698 D70 -0.09569 0.00023 0.00000 -0.08197 -0.08184 -0.17753 D71 1.88794 0.00030 0.00000 0.02040 0.02036 1.90830 D72 -1.21809 -0.00011 0.00000 0.02699 0.02691 -1.19118 D73 -0.06027 0.00000 0.00000 0.00976 0.00977 -0.05050 D74 3.11688 -0.00041 0.00000 0.01635 0.01632 3.13320 D75 -2.71324 -0.00031 0.00000 0.02962 0.02971 -2.68353 D76 0.46391 -0.00073 0.00000 0.03622 0.03627 0.50018 D77 -1.84235 0.00009 0.00000 0.01947 0.01956 -1.82279 D78 1.28647 -0.00007 0.00000 0.01939 0.01939 1.30586 D79 0.07620 0.00009 0.00000 0.00405 0.00403 0.08023 D80 -3.07817 -0.00007 0.00000 0.00398 0.00386 -3.07431 D81 2.80802 -0.00020 0.00000 0.04858 0.04892 2.85694 D82 -0.34635 -0.00037 0.00000 0.04850 0.04874 -0.29761 D83 -0.03960 0.00059 0.00000 -0.00745 -0.00739 -0.04698 D84 2.84497 0.00096 0.00000 -0.01721 -0.01684 2.82812 D85 -2.88837 -0.00059 0.00000 -0.00229 -0.00255 -2.89092 D86 -0.00381 -0.00022 0.00000 -0.01206 -0.01201 -0.01582 D87 -0.11690 -0.00001 0.00000 0.00239 0.00244 -0.11445 D88 3.03604 0.00013 0.00000 0.00240 0.00254 3.03857 D89 0.11062 0.00009 0.00000 -0.00738 -0.00744 0.10317 D90 -3.06268 0.00043 0.00000 -0.01348 -0.01355 -3.07623 Item Value Threshold Converged? Maximum Force 0.005716 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.134210 0.001800 NO RMS Displacement 0.023511 0.001200 NO Predicted change in Energy=-3.064075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009028 -0.603979 0.240974 2 6 0 -0.118131 0.161073 1.547903 3 6 0 2.428268 0.113040 0.607461 4 6 0 1.485545 -0.724445 -0.238439 5 1 0 -0.474738 -1.567731 0.287558 6 1 0 -0.543029 -0.016602 -0.484877 7 1 0 1.811016 -1.751571 -0.279113 8 1 0 1.554680 -0.348950 -1.253625 9 6 0 0.975560 -1.149677 2.916530 10 6 0 2.295983 -1.178011 2.534847 11 1 0 3.472341 0.015009 0.373784 12 1 0 -1.075780 0.100683 2.030702 13 6 0 1.982003 1.243408 1.239930 14 1 0 2.674855 1.984013 1.590717 15 6 0 0.679362 1.259266 1.750693 16 1 0 0.414937 1.995842 2.483871 17 6 0 2.556594 -2.474669 1.881934 18 6 0 0.349937 -2.430996 2.488894 19 8 0 1.328336 -3.142876 1.804770 20 8 0 3.560228 -2.953947 1.454982 21 8 0 -0.763108 -2.834867 2.618224 22 1 0 0.585499 -0.656879 3.776784 23 1 0 3.093338 -0.607300 2.935406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519715 0.000000 3 C 2.549736 2.714937 0.000000 4 C 1.557066 2.558698 1.518438 0.000000 5 H 1.079360 2.168963 3.369684 2.197843 0.000000 6 H 1.084729 2.084299 3.168377 2.162611 1.734163 7 H 2.198778 3.273806 2.154945 1.078227 2.362114 8 H 2.165158 3.302571 2.107186 1.084610 2.824750 9 C 2.896648 2.188005 3.006096 3.224087 3.031439 10 C 3.289609 2.931748 2.323602 2.924661 3.588743 11 H 3.520700 3.780394 1.074386 2.206574 4.253462 12 H 2.208276 1.074166 3.782078 3.519975 2.486646 13 C 2.881559 2.382616 1.370000 2.510874 3.852932 14 H 3.952991 3.335523 2.127942 3.477932 4.922707 15 C 2.490036 1.372278 2.383167 2.922617 3.385945 16 H 3.457516 2.127575 3.334570 3.994639 4.279529 17 C 3.561225 3.769995 2.887384 2.950663 3.543098 18 C 2.916737 2.797029 3.785679 3.411783 2.504235 19 O 3.260679 3.615844 3.639284 3.169893 2.834446 20 O 4.428001 4.821028 3.377282 3.484632 4.423282 21 O 3.350279 3.246111 4.787296 4.203670 2.668481 22 H 3.582885 2.476298 3.746088 4.115417 3.758783 23 H 4.095478 3.581772 2.525972 3.559777 4.545843 6 7 8 9 10 6 H 0.000000 7 H 2.931550 0.000000 8 H 2.258718 1.727058 0.000000 9 C 3.893525 3.357439 4.285643 0.000000 10 C 4.304368 2.912479 3.948340 1.374773 0.000000 11 H 4.106275 2.511390 2.541329 3.749129 2.734467 12 H 2.574047 4.135176 4.231819 2.560485 3.641154 13 C 3.307321 3.362532 2.989318 3.090432 2.763813 14 H 4.320339 4.265802 3.845490 3.803340 3.321644 15 C 2.849536 3.803406 3.518305 2.692566 3.027983 16 H 3.712290 4.860682 4.556967 3.224249 3.689753 17 C 4.609940 2.397682 3.918450 2.307739 1.474969 18 C 3.933192 3.202847 4.448906 1.488643 2.314990 19 O 4.303263 2.551720 4.148618 2.309395 2.308690 20 O 5.406271 2.740900 4.259670 3.474482 2.432770 21 O 4.197652 4.024202 5.152003 2.439634 3.479965 22 H 4.454804 4.376133 5.132167 1.065379 2.177094 23 H 5.026969 3.645111 4.470145 2.186210 1.059214 11 12 13 14 15 11 H 0.000000 12 H 4.841294 0.000000 13 C 2.116667 3.358746 0.000000 14 H 2.448242 4.219926 1.073122 0.000000 15 C 3.353325 2.121613 1.399287 2.129047 0.000000 16 H 4.209975 2.453411 2.137579 2.430040 1.072387 17 C 3.051493 4.455189 3.816597 4.469747 4.181327 18 C 4.495113 2.941430 4.210082 5.069938 3.777763 19 O 4.076361 4.043698 4.470549 5.305085 4.450050 20 O 3.160919 5.581647 4.489412 5.018541 5.112533 21 O 5.576588 3.010050 5.105649 6.008074 4.426652 22 H 4.512837 2.526371 3.463660 4.014798 2.790244 23 H 2.663235 4.324497 2.744963 2.949274 3.273361 16 17 18 19 20 16 H 0.000000 17 C 4.993445 0.000000 18 C 4.427318 2.289026 0.000000 19 O 5.263259 1.400383 1.389986 0.000000 20 O 5.954148 1.191334 3.412978 2.267022 0.000000 21 O 4.974091 3.419398 1.191094 2.265108 4.478676 22 H 2.955950 3.283295 2.204913 3.258961 4.417725 23 H 3.762188 2.210195 3.324378 3.289790 2.813609 21 22 23 21 O 0.000000 22 H 2.811518 0.000000 23 H 4.464844 2.645681 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.015188 0.843446 1.395605 2 6 0 -1.381835 1.317900 -0.000819 3 6 0 -1.360714 -1.388567 0.212439 4 6 0 -0.895767 -0.706351 1.486825 5 1 0 -0.129779 1.334109 1.770196 6 1 0 -1.836330 1.164443 2.027527 7 1 0 0.102895 -1.016428 1.749693 8 1 0 -1.538152 -1.059515 2.286197 9 6 0 0.365246 0.664704 -1.144675 10 6 0 0.409857 -0.709269 -1.130231 11 1 0 -1.233819 -2.455060 0.184248 12 1 0 -1.277972 2.372632 -0.175705 13 6 0 -2.299690 -0.799640 -0.592787 14 1 0 -2.838328 -1.377889 -1.318796 15 6 0 -2.293682 0.593236 -0.726453 16 1 0 -2.810935 1.040740 -1.552409 17 6 0 1.483606 -1.123277 -0.207627 18 6 0 1.403697 1.164348 -0.202321 19 8 0 1.980185 0.044249 0.385134 20 8 0 1.914568 -2.199402 0.067151 21 8 0 1.718629 2.274922 0.091193 22 1 0 0.104702 1.271450 -1.980742 23 1 0 0.057484 -1.371805 -1.877769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033599 0.8970252 0.6854408 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8877974285 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602249191 A.U. after 13 cycles Convg = 0.8998D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540661 0.001707615 -0.001534365 2 6 -0.004268595 0.000287727 0.001896466 3 6 0.001449271 0.001704473 -0.003264141 4 6 0.000053307 -0.000538024 0.001620694 5 1 0.000129310 -0.000039321 0.001742167 6 1 -0.000038929 -0.000849519 -0.000968198 7 1 -0.000545137 -0.000343242 -0.000404049 8 1 0.000059576 0.001049956 0.000309154 9 6 -0.000338735 0.000471757 0.003359023 10 6 -0.002030931 -0.000866393 -0.005879499 11 1 0.000249080 -0.001525890 0.001788400 12 1 0.000228728 -0.000367910 0.000551397 13 6 -0.003461501 -0.002283754 0.007458059 14 1 0.001547602 -0.000142825 -0.002538391 15 6 0.003038390 -0.001204823 -0.002293053 16 1 -0.001612712 0.001250103 -0.001124976 17 6 0.002056074 -0.000301994 -0.000576033 18 6 0.001147075 0.000949366 -0.002529682 19 8 0.000327434 -0.000149575 -0.000051907 20 8 -0.000004095 -0.000073194 -0.000431082 21 8 0.000233107 -0.000255756 0.001417550 22 1 -0.000684009 0.002162135 -0.001959215 23 1 0.001925029 -0.000640908 0.003411681 ------------------------------------------------------------------- Cartesian Forces: Max 0.007458059 RMS 0.001915562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002547456 RMS 0.000676180 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 35 36 37 38 Eigenvalues --- -0.08443 -0.00388 0.00363 0.00499 0.00964 Eigenvalues --- 0.01192 0.01400 0.01496 0.01702 0.01951 Eigenvalues --- 0.02008 0.02323 0.02453 0.02929 0.03210 Eigenvalues --- 0.03414 0.03590 0.03982 0.04191 0.04388 Eigenvalues --- 0.04600 0.04921 0.05114 0.05486 0.05964 Eigenvalues --- 0.06463 0.07186 0.07421 0.07846 0.08031 Eigenvalues --- 0.08423 0.09366 0.11764 0.12058 0.13073 Eigenvalues --- 0.15542 0.16623 0.18379 0.19143 0.20470 Eigenvalues --- 0.22856 0.23172 0.25335 0.27015 0.27775 Eigenvalues --- 0.29968 0.30777 0.31951 0.33418 0.34693 Eigenvalues --- 0.35237 0.35771 0.36601 0.37014 0.37866 Eigenvalues --- 0.37903 0.37974 0.38132 0.38342 0.38440 Eigenvalues --- 0.63699 1.03219 1.042881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00005 0.00088 0.00138 -0.00342 0.49062 R6 R7 R8 R9 R10 1 -0.00006 -0.10765 0.15708 0.00764 0.48466 R11 R12 R13 R14 R15 1 0.00534 -0.12480 0.12796 0.00190 -0.00238 R16 R17 R18 R19 R20 1 -0.09457 -0.00201 -0.04053 0.02126 -0.04947 R21 R22 R23 R24 R25 1 -0.00074 0.17974 0.00044 -0.01103 -0.00329 R26 R27 A1 A2 A3 1 0.00453 -0.00246 0.00824 0.01424 -0.02515 A4 A5 A6 A7 A8 1 0.01176 -0.01152 -0.00161 -0.05253 -0.00303 A9 A10 A11 A12 A13 1 0.05844 -0.07186 -0.04447 -0.00114 -0.00981 A14 A15 A16 A17 A18 1 -0.01388 -0.01924 -0.05435 -0.00753 0.04646 A19 A20 A21 A22 A23 1 -0.08263 -0.00316 0.00172 -0.01561 0.00835 A24 A25 A26 A27 A28 1 0.01025 -0.00017 0.00803 -0.01351 0.01389 A29 A30 A31 A32 A33 1 -0.00884 -0.00104 -0.03712 0.00904 0.02035 A34 A35 A36 A37 A38 1 0.04330 0.04319 -0.00569 0.00583 -0.00053 A39 A40 A41 A42 A43 1 0.05989 0.00953 0.03004 -0.00231 -0.03628 A44 A45 A46 A47 A48 1 -0.01832 0.02408 -0.00616 0.00633 -0.01398 A49 A50 A51 A52 A53 1 0.00749 -0.00069 0.00051 -0.00053 -0.02034 D1 D2 D3 D4 D5 1 -0.06960 0.01140 -0.08373 -0.05040 -0.03526 D6 D7 D8 D9 D10 1 0.04573 -0.04940 -0.01607 -0.04465 0.03635 D11 D12 D13 D14 D15 1 -0.05878 -0.02545 0.01771 0.04229 0.03733 D16 D17 D18 D19 D20 1 -0.01783 0.00675 0.00179 -0.01557 0.00901 D21 D22 D23 D24 D25 1 0.00405 0.02347 0.00759 -0.00627 -0.02215 D26 D27 D28 D29 D30 1 -0.02515 -0.04103 0.08960 0.09235 0.04259 D31 D32 D33 D34 D35 1 0.04533 -0.01242 -0.00968 0.01356 0.01631 D36 D37 D38 D39 D40 1 0.03239 0.01114 0.01022 -0.00194 -0.02319 D41 D42 D43 D44 D45 1 -0.02411 0.05428 0.03303 0.03211 0.04216 D46 D47 D48 D49 D50 1 0.02090 0.01998 -0.02993 -0.02977 -0.00629 D51 D52 D53 D54 D55 1 -0.00613 0.00997 0.01013 -0.10745 -0.06923 D56 D57 D58 D59 D60 1 -0.05225 -0.01403 -0.04644 -0.00822 -0.02765 D61 D62 D63 D64 D65 1 0.01057 0.01019 0.00615 -0.18018 0.01368 D66 D67 D68 D69 D70 1 0.00964 -0.17670 0.22183 0.21779 0.03145 D71 D72 D73 D74 D75 1 -0.01563 0.00400 0.01555 0.03518 -0.17543 D76 D77 D78 D79 D80 1 -0.15580 -0.02657 -0.04212 -0.03058 -0.04613 D81 D82 D83 D84 D85 1 0.15448 0.13893 -0.01055 -0.00844 0.01525 D86 D87 D88 D89 D90 1 0.01735 0.04323 0.05715 -0.03733 -0.05492 RFO step: Lambda0=6.246318661D-05 Lambda=-4.57987525D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.02998210 RMS(Int)= 0.00042519 Iteration 2 RMS(Cart)= 0.00052007 RMS(Int)= 0.00013680 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87185 -0.00009 0.00000 -0.00032 -0.00034 2.87150 R2 2.94243 0.00005 0.00000 0.00463 0.00449 2.94692 R3 2.03969 0.00005 0.00000 0.00024 0.00024 2.03993 R4 2.04984 0.00021 0.00000 0.00013 0.00013 2.04997 R5 4.13473 0.00001 0.00000 0.03857 0.03832 4.17305 R6 2.02988 0.00006 0.00000 -0.00010 -0.00010 2.02978 R7 2.59323 0.00022 0.00000 0.00442 0.00448 2.59771 R8 4.67952 -0.00116 0.00000 0.03747 0.03771 4.71723 R9 2.86943 -0.00038 0.00000 -0.00026 -0.00034 2.86909 R10 4.39097 -0.00218 0.00000 -0.06029 -0.06051 4.33047 R11 2.03029 -0.00001 0.00000 0.00006 0.00006 2.03035 R12 2.58892 0.00035 0.00000 0.00231 0.00239 2.59131 R13 4.77340 0.00078 0.00000 -0.02321 -0.02306 4.75034 R14 2.03755 0.00018 0.00000 0.00031 0.00031 2.03787 R15 2.04962 0.00008 0.00000 -0.00013 -0.00013 2.04949 R16 2.59794 0.00116 0.00000 -0.00009 -0.00002 2.59792 R17 2.81313 -0.00042 0.00000 -0.00451 -0.00448 2.80864 R18 2.01328 0.00076 0.00000 -0.00377 -0.00377 2.00950 R19 2.78729 0.00053 0.00000 0.00460 0.00462 2.79191 R20 2.00162 0.00183 0.00000 0.00290 0.00296 2.00459 R21 2.02791 0.00007 0.00000 -0.00056 -0.00056 2.02735 R22 2.64427 -0.00083 0.00000 0.00605 0.00620 2.65047 R23 2.02652 0.00049 0.00000 -0.00076 -0.00076 2.02576 R24 2.64634 -0.00009 0.00000 -0.00388 -0.00395 2.64239 R25 2.25130 0.00018 0.00000 -0.00009 -0.00009 2.25120 R26 2.62669 0.00089 0.00000 0.00246 0.00240 2.62909 R27 2.25084 0.00002 0.00000 -0.00002 -0.00002 2.25083 A1 1.96392 0.00012 0.00000 0.00185 0.00161 1.96553 A2 1.95506 -0.00075 0.00000 -0.00143 -0.00134 1.95372 A3 1.83411 0.00049 0.00000 0.00062 0.00067 1.83478 A4 1.94896 0.00020 0.00000 -0.00110 -0.00109 1.94787 A5 1.89491 -0.00014 0.00000 0.00054 0.00068 1.89560 A6 1.85905 0.00011 0.00000 -0.00043 -0.00047 1.85858 A7 1.76657 -0.00073 0.00000 -0.00875 -0.00858 1.75799 A8 2.01842 0.00017 0.00000 0.00196 0.00188 2.02030 A9 2.07297 -0.00051 0.00000 0.00623 0.00610 2.07907 A10 2.19444 -0.00044 0.00000 -0.00822 -0.00851 2.18594 A11 1.70198 0.00060 0.00000 0.00242 0.00252 1.70451 A12 1.66743 -0.00028 0.00000 -0.01205 -0.01228 1.65515 A13 2.09056 0.00055 0.00000 0.00053 0.00055 2.09111 A14 1.40017 0.00028 0.00000 0.01763 0.01776 1.41793 A15 1.53699 0.00000 0.00000 -0.02585 -0.02584 1.51115 A16 1.69138 -0.00017 0.00000 0.00465 0.00478 1.69616 A17 2.01733 0.00054 0.00000 -0.00065 -0.00070 2.01664 A18 2.10600 -0.00098 0.00000 -0.00199 -0.00212 2.10388 A19 2.11717 0.00026 0.00000 0.00463 0.00431 2.12148 A20 1.75691 -0.00078 0.00000 -0.00578 -0.00567 1.75124 A21 1.62779 0.00018 0.00000 0.01564 0.01539 1.64318 A22 2.08546 0.00072 0.00000 -0.00345 -0.00339 2.08207 A23 1.48927 -0.00080 0.00000 -0.01969 -0.01957 1.46970 A24 1.46620 0.00009 0.00000 0.02761 0.02764 1.49384 A25 1.95469 0.00062 0.00000 0.00094 0.00068 1.95538 A26 1.95148 -0.00023 0.00000 -0.00123 -0.00122 1.95026 A27 1.89848 -0.00038 0.00000 0.00138 0.00153 1.90000 A28 1.93800 -0.00018 0.00000 0.00084 0.00092 1.93893 A29 1.86597 -0.00013 0.00000 -0.00273 -0.00266 1.86331 A30 1.84964 0.00028 0.00000 0.00074 0.00069 1.85033 A31 1.89524 0.00083 0.00000 -0.00993 -0.01036 1.88488 A32 1.69700 -0.00005 0.00000 -0.02150 -0.02139 1.67561 A33 1.88195 -0.00141 0.00000 0.00204 0.00201 1.88396 A34 2.19612 0.00072 0.00000 0.00185 0.00170 2.19782 A35 2.06715 0.00080 0.00000 0.01143 0.01124 2.07840 A36 1.84785 -0.00046 0.00000 0.01460 0.01419 1.86204 A37 1.68224 -0.00051 0.00000 0.00682 0.00708 1.68932 A38 1.88675 0.00137 0.00000 -0.00260 -0.00264 1.88411 A39 2.22298 -0.00109 0.00000 -0.00789 -0.00820 2.21478 A40 2.10373 -0.00042 0.00000 -0.00506 -0.00556 2.09817 A41 2.10601 -0.00255 0.00000 0.02783 0.02789 2.13390 A42 2.07271 0.00095 0.00000 -0.00211 -0.00220 2.07051 A43 2.06452 0.00188 0.00000 -0.02303 -0.02306 2.04146 A44 2.06917 0.00010 0.00000 -0.00021 -0.00031 2.06886 A45 2.10297 -0.00053 0.00000 0.02269 0.02273 2.12570 A46 2.07932 0.00044 0.00000 -0.02031 -0.02032 2.05900 A47 1.86387 -0.00101 0.00000 0.00068 0.00072 1.86459 A48 2.29316 0.00071 0.00000 -0.00211 -0.00214 2.29102 A49 2.12608 0.00030 0.00000 0.00136 0.00133 2.12742 A50 1.86125 0.00081 0.00000 0.00009 0.00012 1.86138 A51 2.28284 -0.00086 0.00000 0.00241 0.00239 2.28523 A52 2.13833 0.00006 0.00000 -0.00233 -0.00236 2.13597 A53 1.92397 0.00025 0.00000 -0.00033 -0.00033 1.92364 D1 -1.11076 0.00066 0.00000 -0.01399 -0.01369 -1.12445 D2 -2.92717 0.00031 0.00000 -0.01266 -0.01253 -2.93970 D3 0.68299 -0.00029 0.00000 -0.03157 -0.03154 0.65146 D4 -1.24276 0.00058 0.00000 0.00811 0.00813 -1.23462 D5 1.10210 0.00042 0.00000 -0.01514 -0.01495 1.08714 D6 -0.71431 0.00007 0.00000 -0.01381 -0.01379 -0.72811 D7 2.89585 -0.00053 0.00000 -0.03272 -0.03280 2.86305 D8 0.97010 0.00034 0.00000 0.00696 0.00687 0.97697 D9 3.11361 0.00046 0.00000 -0.01599 -0.01577 3.09784 D10 1.29720 0.00011 0.00000 -0.01466 -0.01461 1.28258 D11 -1.37582 -0.00049 0.00000 -0.03357 -0.03362 -1.40944 D12 2.98162 0.00038 0.00000 0.00611 0.00605 2.98766 D13 -0.13859 0.00013 0.00000 0.04311 0.04312 -0.09547 D14 2.04936 0.00019 0.00000 0.04400 0.04393 2.09329 D15 -2.19719 0.00017 0.00000 0.04504 0.04501 -2.15218 D16 -2.35470 0.00088 0.00000 0.04445 0.04452 -2.31018 D17 -0.16676 0.00094 0.00000 0.04533 0.04533 -0.12143 D18 1.86988 0.00092 0.00000 0.04637 0.04641 1.91629 D19 1.88400 0.00072 0.00000 0.04527 0.04530 1.92931 D20 -2.21124 0.00078 0.00000 0.04615 0.04611 -2.16513 D21 -0.17460 0.00076 0.00000 0.04719 0.04720 -0.12740 D22 1.13613 -0.00061 0.00000 -0.03855 -0.03829 1.09784 D23 -0.81181 0.00073 0.00000 -0.02924 -0.02928 -0.84109 D24 -3.08555 -0.00044 0.00000 -0.03801 -0.03777 -3.12332 D25 1.24969 0.00090 0.00000 -0.02870 -0.02875 1.22094 D26 -0.97244 0.00018 0.00000 -0.03956 -0.03931 -1.01176 D27 -2.92038 0.00151 0.00000 -0.03025 -0.03030 -2.95068 D28 -0.61785 -0.00014 0.00000 0.00310 0.00312 -0.61473 D29 2.79395 -0.00024 0.00000 -0.00271 -0.00268 2.79127 D30 1.23278 -0.00130 0.00000 -0.01275 -0.01276 1.22002 D31 -1.63860 -0.00141 0.00000 -0.01855 -0.01857 -1.65717 D32 3.01198 -0.00065 0.00000 -0.01709 -0.01711 2.99487 D33 0.14060 -0.00076 0.00000 -0.02289 -0.02291 0.11768 D34 1.65798 -0.00089 0.00000 -0.02217 -0.02231 1.63568 D35 -1.21340 -0.00099 0.00000 -0.02797 -0.02811 -1.24151 D36 1.22563 0.00050 0.00000 -0.01336 -0.01364 1.21199 D37 -0.96971 0.00047 0.00000 -0.01310 -0.01327 -0.98298 D38 -2.97968 0.00031 0.00000 -0.01286 -0.01306 -2.99274 D39 3.06429 -0.00034 0.00000 -0.01764 -0.01774 3.04655 D40 0.86895 -0.00037 0.00000 -0.01738 -0.01737 0.85158 D41 -1.14102 -0.00053 0.00000 -0.01714 -0.01716 -1.15818 D42 -0.48416 0.00059 0.00000 -0.03428 -0.03432 -0.51848 D43 -2.67950 0.00056 0.00000 -0.03402 -0.03395 -2.71345 D44 1.59371 0.00040 0.00000 -0.03378 -0.03374 1.55997 D45 1.30692 0.00017 0.00000 0.00595 0.00590 1.31282 D46 -0.88842 0.00014 0.00000 0.00621 0.00627 -0.88214 D47 -2.89839 -0.00002 0.00000 0.00645 0.00648 -2.89191 D48 -1.06436 -0.00004 0.00000 -0.03810 -0.03823 -1.10260 D49 0.87136 0.00114 0.00000 -0.03517 -0.03518 0.83618 D50 -3.11932 -0.00037 0.00000 -0.03734 -0.03748 3.12639 D51 -1.18360 0.00081 0.00000 -0.03441 -0.03442 -1.21802 D52 1.05504 -0.00102 0.00000 -0.03671 -0.03683 1.01821 D53 2.99076 0.00016 0.00000 -0.03377 -0.03378 2.95698 D54 -2.82658 0.00051 0.00000 0.01159 0.01160 -2.81498 D55 0.61995 -0.00086 0.00000 0.00568 0.00567 0.62562 D56 1.71102 0.00075 0.00000 -0.00312 -0.00309 1.70793 D57 -1.12564 -0.00061 0.00000 -0.00903 -0.00902 -1.13466 D58 -0.10749 0.00142 0.00000 -0.00503 -0.00496 -0.11245 D59 -2.94414 0.00005 0.00000 -0.01094 -0.01089 -2.95504 D60 1.30926 0.00040 0.00000 -0.01106 -0.01092 1.29834 D61 -1.52739 -0.00097 0.00000 -0.01697 -0.01685 -1.54425 D62 -0.05223 0.00030 0.00000 0.04402 0.04410 -0.00813 D63 -1.83932 0.00055 0.00000 0.03157 0.03151 -1.80780 D64 1.69936 0.00093 0.00000 0.07468 0.07446 1.77382 D65 1.76882 -0.00002 0.00000 0.01634 0.01649 1.78532 D66 -0.01826 0.00024 0.00000 0.00389 0.00390 -0.01436 D67 -2.76277 0.00061 0.00000 0.04700 0.04685 -2.71592 D68 -1.92913 0.00032 0.00000 0.04812 0.04835 -1.88078 D69 2.56698 0.00058 0.00000 0.03567 0.03576 2.60274 D70 -0.17753 0.00095 0.00000 0.07878 0.07871 -0.09883 D71 1.90830 0.00033 0.00000 -0.02285 -0.02310 1.88520 D72 -1.19118 -0.00019 0.00000 -0.02734 -0.02751 -1.21869 D73 -0.05050 -0.00017 0.00000 -0.00405 -0.00400 -0.05451 D74 3.13320 -0.00069 0.00000 -0.00854 -0.00841 3.12479 D75 -2.68353 -0.00053 0.00000 -0.02983 -0.03003 -2.71356 D76 0.50018 -0.00104 0.00000 -0.03432 -0.03444 0.46574 D77 -1.82279 0.00014 0.00000 -0.01995 -0.01968 -1.84246 D78 1.30586 0.00026 0.00000 -0.02627 -0.02603 1.27983 D79 0.08023 -0.00023 0.00000 -0.00220 -0.00227 0.07796 D80 -3.07431 -0.00012 0.00000 -0.00851 -0.00862 -3.08293 D81 2.85694 -0.00080 0.00000 -0.04263 -0.04259 2.81434 D82 -0.29761 -0.00068 0.00000 -0.04895 -0.04894 -0.34655 D83 -0.04698 0.00055 0.00000 0.00961 0.00962 -0.03736 D84 2.82812 0.00050 0.00000 0.02207 0.02187 2.85000 D85 -2.89092 -0.00001 0.00000 -0.00501 -0.00478 -2.89570 D86 -0.01582 -0.00006 0.00000 0.00744 0.00747 -0.00834 D87 -0.11445 0.00018 0.00000 -0.00041 -0.00030 -0.11475 D88 3.03857 0.00007 0.00000 0.00519 0.00535 3.04393 D89 0.10317 0.00009 0.00000 0.00274 0.00264 0.10581 D90 -3.07623 0.00053 0.00000 0.00691 0.00672 -3.06950 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.132094 0.001800 NO RMS Displacement 0.029939 0.001200 NO Predicted change in Energy=-7.866348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024561 -0.627600 0.239289 2 6 0 -0.126752 0.154190 1.533467 3 6 0 2.435062 0.114211 0.630082 4 6 0 1.506348 -0.715090 -0.238745 5 1 0 -0.431046 -1.604192 0.302395 6 1 0 -0.544251 -0.069459 -0.496725 7 1 0 1.845337 -1.736729 -0.304112 8 1 0 1.575060 -0.312153 -1.243313 9 6 0 0.990648 -1.141653 2.929432 10 6 0 2.300385 -1.183845 2.513767 11 1 0 3.482199 0.022956 0.407486 12 1 0 -1.086400 0.085123 2.010986 13 6 0 1.978341 1.245411 1.256302 14 1 0 2.641965 2.003357 1.625193 15 6 0 0.663274 1.259314 1.743744 16 1 0 0.399398 2.014762 2.457064 17 6 0 2.524909 -2.483027 1.847081 18 6 0 0.338526 -2.412248 2.517946 19 8 0 1.288272 -3.134128 1.802083 20 8 0 3.509409 -2.969315 1.385081 21 8 0 -0.773039 -2.807615 2.681637 22 1 0 0.623357 -0.625020 3.783230 23 1 0 3.117159 -0.647414 2.926539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519535 0.000000 3 C 2.552159 2.716724 0.000000 4 C 1.559443 2.561912 1.518258 0.000000 5 H 1.079487 2.167957 3.357806 2.199279 0.000000 6 H 1.084798 2.084706 3.190569 2.165260 1.734017 7 H 2.200154 3.292628 2.155567 1.078393 2.359521 8 H 2.168332 3.290006 2.104993 1.084544 2.843069 9 C 2.904211 2.208282 2.991745 3.238093 3.022661 10 C 3.265277 2.939782 2.291584 2.902852 3.539431 11 H 3.522325 3.782800 1.074417 2.205972 4.239356 12 H 2.209326 1.074114 3.782650 3.524766 2.490494 13 C 2.891323 2.387258 1.371262 2.510281 3.851665 14 H 3.961498 3.330709 2.145211 3.486236 4.920122 15 C 2.496354 1.374648 2.385526 2.922209 3.387431 16 H 3.470030 2.142801 3.330749 3.993096 4.292908 17 C 3.504190 3.752942 2.869635 2.917831 3.449069 18 C 2.911326 2.787882 3.787148 3.441439 2.480698 19 O 3.212783 3.589914 3.638739 3.172425 2.746966 20 O 4.352083 4.795827 3.351474 3.424995 4.308474 21 O 3.369524 3.241646 4.799777 4.254750 2.688118 22 H 3.594173 2.496251 3.710941 4.118746 3.766531 23 H 4.097056 3.620245 2.513771 3.552226 4.515674 6 7 8 9 10 6 H 0.000000 7 H 2.920107 0.000000 8 H 2.260039 1.727588 0.000000 9 C 3.904365 3.397119 4.294346 0.000000 10 C 4.289158 2.907438 3.924486 1.374761 0.000000 11 H 4.127764 2.506428 2.544526 3.731535 2.699902 12 H 2.570299 4.156189 4.222755 2.581212 3.651490 13 C 3.341476 3.368344 2.972662 3.077820 2.754309 14 H 4.353283 4.283115 3.837733 3.784042 3.326333 15 C 2.871142 3.816708 3.496194 2.697716 3.040081 16 H 3.736217 4.877347 4.526533 3.245869 3.721297 17 C 4.553953 2.376218 3.894283 2.307536 1.477415 18 C 3.918699 3.269682 4.481795 1.486269 2.314710 19 O 4.246747 2.588263 4.161757 2.308561 2.309648 20 O 5.327524 2.672410 4.208404 3.474121 2.433839 21 O 4.201408 4.113075 5.210195 2.438735 3.480050 22 H 4.471015 4.408571 5.125403 1.063383 2.176291 23 H 5.045661 3.638852 4.458489 2.183193 1.060782 11 12 13 14 15 11 H 0.000000 12 H 4.842228 0.000000 13 C 2.115768 3.362805 0.000000 14 H 2.472001 4.210601 1.072827 0.000000 15 C 3.355667 2.124030 1.402567 2.117279 0.000000 16 H 4.203775 2.475901 2.127626 2.391913 1.071988 17 C 3.044469 4.434390 3.814316 4.493392 4.181086 18 C 4.501882 2.919638 4.202287 5.059685 3.766327 19 O 4.089670 4.005782 4.467039 5.315781 4.438058 20 O 3.148034 5.553630 4.486053 5.053472 5.109836 21 O 5.593831 2.985951 5.101833 5.993645 4.413904 22 H 4.470850 2.562893 3.423429 3.954778 2.777015 23 H 2.632162 4.364030 2.769365 2.990969 3.325081 16 17 18 19 20 16 H 0.000000 17 C 5.011984 0.000000 18 C 4.427847 2.288087 0.000000 19 O 5.265944 1.398295 1.391255 0.000000 20 O 5.971795 1.191284 3.412947 2.265944 0.000000 21 O 4.967933 3.417353 1.191086 2.264780 4.477339 22 H 2.962655 3.288885 2.208225 3.265376 4.424492 23 H 3.833251 2.210308 3.316986 3.285267 2.814458 21 22 23 21 O 0.000000 22 H 2.815520 0.000000 23 H 4.456466 2.636944 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.962360 0.794946 1.431553 2 6 0 -1.348784 1.343211 0.068077 3 6 0 -1.381680 -1.372071 0.150255 4 6 0 -0.907142 -0.763301 1.457665 5 1 0 -0.044954 1.231350 1.796531 6 1 0 -1.748447 1.124779 2.102421 7 1 0 0.074785 -1.123882 1.719836 8 1 0 -1.575230 -1.124901 2.231706 9 6 0 0.371576 0.676760 -1.145478 10 6 0 0.388791 -0.697878 -1.139030 11 1 0 -1.281487 -2.438988 0.072655 12 1 0 -1.216269 2.400863 -0.064334 13 6 0 -2.315949 -0.728148 -0.619722 14 1 0 -2.885272 -1.236296 -1.373787 15 6 0 -2.285937 0.672737 -0.681500 16 1 0 -2.822159 1.152594 -1.476082 17 6 0 1.454836 -1.135585 -0.214521 18 6 0 1.419162 1.152202 -0.204459 19 8 0 1.972970 0.018359 0.381448 20 8 0 1.859029 -2.221876 0.060722 21 8 0 1.762115 2.254321 0.089484 22 1 0 0.096169 1.293438 -1.966844 23 1 0 0.054882 -1.342620 -1.912381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032295 0.9018672 0.6879232 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5824029978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602517161 A.U. after 13 cycles Convg = 0.7976D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103740 0.001840169 -0.001653646 2 6 -0.001819731 0.002456629 0.004691208 3 6 0.003903081 0.002593940 -0.001568468 4 6 -0.001398069 0.000159361 0.001561573 5 1 0.000091428 0.000239204 0.001408768 6 1 0.000112018 -0.000869380 -0.000924359 7 1 -0.000268660 0.000093918 -0.000584338 8 1 -0.000296375 0.000966716 0.000291201 9 6 -0.001182687 0.000312852 0.000033699 10 6 -0.000291136 -0.000503433 -0.003843891 11 1 0.000297541 -0.001774783 0.001518122 12 1 0.000068003 -0.000410586 0.000336333 13 6 -0.010606374 -0.001610001 0.007717996 14 1 0.004485143 -0.001857509 -0.003823225 15 6 0.006891853 -0.002632724 -0.005846791 16 1 -0.004204910 -0.000448311 -0.000096585 17 6 0.002025099 -0.000126169 -0.000421211 18 6 0.000593759 0.000551086 -0.001179592 19 8 0.000240645 0.000080458 -0.000078440 20 8 0.000167085 -0.000203108 -0.000117484 21 8 -0.000037261 -0.000204214 0.001185251 22 1 -0.001253614 0.001811118 -0.000603834 23 1 0.001379419 -0.000465234 0.001997712 ------------------------------------------------------------------- Cartesian Forces: Max 0.010606374 RMS 0.002507356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006344211 RMS 0.001009003 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 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.08429 -0.00623 0.00119 0.00775 0.00969 Eigenvalues --- 0.01169 0.01412 0.01473 0.01660 0.01912 Eigenvalues --- 0.02000 0.02339 0.02464 0.02881 0.03185 Eigenvalues --- 0.03436 0.03600 0.03986 0.04193 0.04396 Eigenvalues --- 0.04607 0.04975 0.05148 0.05485 0.06494 Eigenvalues --- 0.07172 0.07429 0.07750 0.08006 0.08423 Eigenvalues --- 0.08618 0.10951 0.11893 0.12224 0.13170 Eigenvalues --- 0.15577 0.16614 0.18820 0.19443 0.20627 Eigenvalues --- 0.22910 0.23193 0.25599 0.27016 0.27765 Eigenvalues --- 0.29764 0.30951 0.32025 0.33453 0.35190 Eigenvalues --- 0.35290 0.36323 0.36601 0.37046 0.37876 Eigenvalues --- 0.37902 0.37983 0.38148 0.38346 0.38500 Eigenvalues --- 0.63777 1.03220 1.042981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00045 -0.00035 0.00134 -0.00334 0.49850 R6 R7 R8 R9 R10 1 -0.00005 -0.11008 0.15672 0.00960 0.48312 R11 R12 R13 R14 R15 1 0.00552 -0.12672 0.13410 0.00150 -0.00225 R16 R17 R18 R19 R20 1 -0.09532 -0.00284 -0.03812 0.02146 -0.05049 R21 R22 R23 R24 R25 1 -0.00097 0.17040 0.00074 -0.01118 -0.00324 R26 R27 A1 A2 A3 1 0.00703 -0.00240 0.00690 0.01328 -0.02380 A4 A5 A6 A7 A8 1 0.01362 -0.01201 -0.00196 -0.05456 -0.00325 A9 A10 A11 A12 A13 1 0.05838 -0.07396 -0.04266 -0.00141 -0.01105 A14 A15 A16 A17 A18 1 -0.01526 -0.01638 -0.05228 -0.00741 0.04686 A19 A20 A21 A22 A23 1 -0.08025 -0.00591 -0.00194 -0.01349 0.00808 A24 A25 A26 A27 A28 1 0.00433 -0.00064 0.00767 -0.01382 0.01583 A29 A30 A31 A32 A33 1 -0.00939 -0.00136 -0.03717 0.01785 0.01944 A34 A35 A36 A37 A38 1 0.04142 0.03950 -0.00724 0.00325 0.00193 A39 A40 A41 A42 A43 1 0.06464 0.00909 0.01603 0.00044 -0.02411 A44 A45 A46 A47 A48 1 -0.01771 0.01462 0.00348 0.00419 -0.01350 A49 A50 A51 A52 A53 1 0.00909 -0.00093 0.00146 -0.00110 -0.01953 D1 D2 D3 D4 D5 1 -0.06537 0.01461 -0.08218 -0.05168 -0.03041 D6 D7 D8 D9 D10 1 0.04956 -0.04722 -0.01672 -0.03988 0.04010 D11 D12 D13 D14 D15 1 -0.05668 -0.02618 0.01150 0.03803 0.03229 D16 D17 D18 D19 D20 1 -0.02317 0.00336 -0.00238 -0.02127 0.00525 D21 D22 D23 D24 D25 1 -0.00048 0.03222 0.01317 0.00273 -0.01632 D26 D27 D28 D29 D30 1 -0.01654 -0.03559 0.09209 0.08999 0.04135 D31 D32 D33 D34 D35 1 0.03925 -0.01170 -0.01380 0.01389 0.01178 D36 D37 D38 D39 D40 1 0.03808 0.01612 0.01494 0.00177 -0.02018 D41 D42 D43 D44 D45 1 -0.02137 0.06225 0.04030 0.03911 0.04334 D46 D47 D48 D49 D50 1 0.02139 0.02020 -0.02305 -0.02155 0.00033 D51 D52 D53 D54 D55 1 0.00183 0.01593 0.01743 -0.10595 -0.07193 D56 D57 D58 D59 D60 1 -0.05203 -0.01801 -0.04104 -0.00701 -0.02689 D61 D62 D63 D64 D65 1 0.00713 -0.00233 -0.00379 -0.18500 0.01062 D66 D67 D68 D69 D70 1 0.00915 -0.17206 0.21776 0.21629 0.03509 D71 D72 D73 D74 D75 1 -0.01275 0.00499 0.01575 0.03349 -0.17601 D76 D77 D78 D79 D80 1 -0.15827 -0.02400 -0.03738 -0.03008 -0.04347 D81 D82 D83 D84 D85 1 0.15356 0.14017 -0.01259 -0.00869 0.01302 D86 D87 D88 D89 D90 1 0.01692 0.04294 0.05509 -0.03724 -0.05304 RFO step: Lambda0=7.977595739D-05 Lambda=-6.25544757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.023 Iteration 1 RMS(Cart)= 0.04177324 RMS(Int)= 0.00082907 Iteration 2 RMS(Cart)= 0.00089148 RMS(Int)= 0.00035514 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00035514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87150 -0.00020 0.00000 -0.00368 -0.00358 2.86793 R2 2.94692 -0.00114 0.00000 0.00489 0.00520 2.95212 R3 2.03993 -0.00017 0.00000 -0.00004 -0.00004 2.03990 R4 2.04997 0.00012 0.00000 0.00052 0.00052 2.05049 R5 4.17305 -0.00029 0.00000 0.05099 0.05034 4.22339 R6 2.02978 0.00012 0.00000 0.00014 0.00014 2.02992 R7 2.59771 -0.00272 0.00000 0.00102 0.00072 2.59843 R8 4.71723 -0.00108 0.00000 -0.00218 -0.00190 4.71533 R9 2.86909 -0.00041 0.00000 0.00388 0.00399 2.87309 R10 4.33047 -0.00170 0.00000 -0.03714 -0.03725 4.29321 R11 2.03035 0.00013 0.00000 -0.00013 -0.00013 2.03023 R12 2.59131 -0.00080 0.00000 0.00225 0.00203 2.59334 R13 4.75034 0.00047 0.00000 0.02461 0.02473 4.77506 R14 2.03787 -0.00014 0.00000 0.00019 0.00019 2.03806 R15 2.04949 0.00007 0.00000 0.00001 0.00001 2.04950 R16 2.59792 0.00184 0.00000 -0.00387 -0.00353 2.59439 R17 2.80864 -0.00048 0.00000 -0.00409 -0.00408 2.80457 R18 2.00950 0.00147 0.00000 -0.00051 0.00007 2.00958 R19 2.79191 0.00022 0.00000 0.00447 0.00451 2.79642 R20 2.00459 0.00109 0.00000 0.00305 0.00348 2.00807 R21 2.02735 0.00015 0.00000 -0.00041 -0.00041 2.02694 R22 2.65047 -0.00282 0.00000 -0.01039 -0.01093 2.63953 R23 2.02576 0.00065 0.00000 -0.00012 -0.00012 2.02565 R24 2.64239 0.00032 0.00000 -0.00255 -0.00261 2.63979 R25 2.25120 0.00027 0.00000 -0.00007 -0.00007 2.25113 R26 2.62909 0.00100 0.00000 0.00540 0.00533 2.63442 R27 2.25083 0.00027 0.00000 -0.00009 -0.00009 2.25074 A1 1.96553 0.00015 0.00000 -0.00593 -0.00635 1.95918 A2 1.95372 -0.00066 0.00000 -0.00094 -0.00073 1.95299 A3 1.83478 0.00051 0.00000 0.00592 0.00597 1.84076 A4 1.94787 0.00026 0.00000 -0.00030 -0.00047 1.94741 A5 1.89560 -0.00030 0.00000 0.00361 0.00405 1.89965 A6 1.85858 0.00005 0.00000 -0.00153 -0.00160 1.85698 A7 1.75799 -0.00016 0.00000 -0.02760 -0.02747 1.73052 A8 2.02030 0.00011 0.00000 0.00069 0.00060 2.02090 A9 2.07907 -0.00094 0.00000 0.01086 0.01131 2.09038 A10 2.18594 0.00029 0.00000 -0.03448 -0.03572 2.15022 A11 1.70451 0.00040 0.00000 0.00893 0.00901 1.71352 A12 1.65515 -0.00021 0.00000 0.00736 0.00711 1.66225 A13 2.09111 0.00083 0.00000 -0.00668 -0.00703 2.08409 A14 1.41793 -0.00003 0.00000 -0.01408 -0.01364 1.40429 A15 1.51115 0.00014 0.00000 0.03231 0.03265 1.54380 A16 1.69616 0.00047 0.00000 0.01306 0.01305 1.70921 A17 2.01664 0.00057 0.00000 -0.00204 -0.00195 2.01468 A18 2.10388 -0.00176 0.00000 0.00373 0.00404 2.10792 A19 2.12148 0.00075 0.00000 0.01661 0.01581 2.13729 A20 1.75124 -0.00079 0.00000 -0.01273 -0.01253 1.73872 A21 1.64318 -0.00015 0.00000 -0.00833 -0.00869 1.63449 A22 2.08207 0.00136 0.00000 0.00181 0.00144 2.08351 A23 1.46970 -0.00080 0.00000 0.00596 0.00638 1.47608 A24 1.49384 0.00017 0.00000 -0.02915 -0.02904 1.46480 A25 1.95538 0.00048 0.00000 0.00130 0.00105 1.95643 A26 1.95026 0.00003 0.00000 -0.00194 -0.00205 1.94821 A27 1.90000 -0.00052 0.00000 0.00115 0.00142 1.90143 A28 1.93893 -0.00029 0.00000 0.00239 0.00242 1.94135 A29 1.86331 0.00008 0.00000 -0.00436 -0.00423 1.85909 A30 1.85033 0.00020 0.00000 0.00132 0.00128 1.85161 A31 1.88488 0.00059 0.00000 -0.01004 -0.01141 1.87347 A32 1.67561 0.00051 0.00000 0.03815 0.03870 1.71432 A33 1.88396 -0.00094 0.00000 0.00267 0.00262 1.88658 A34 2.19782 0.00066 0.00000 0.00991 0.01062 2.20843 A35 2.07840 0.00021 0.00000 -0.01076 -0.01128 2.06712 A36 1.86204 -0.00081 0.00000 0.00793 0.00669 1.86873 A37 1.68932 0.00006 0.00000 -0.01714 -0.01644 1.67288 A38 1.88411 0.00103 0.00000 -0.00046 -0.00065 1.88345 A39 2.21478 -0.00054 0.00000 -0.00079 -0.00047 2.21431 A40 2.09817 -0.00061 0.00000 -0.01078 -0.01122 2.08695 A41 2.13390 -0.00634 0.00000 0.01269 0.01274 2.14664 A42 2.07051 0.00132 0.00000 -0.00069 -0.00083 2.06968 A43 2.04146 0.00517 0.00000 -0.00803 -0.00814 2.03332 A44 2.06886 0.00078 0.00000 0.00118 0.00105 2.06991 A45 2.12570 -0.00416 0.00000 0.01309 0.01312 2.13882 A46 2.05900 0.00333 0.00000 -0.01071 -0.01080 2.04820 A47 1.86459 -0.00099 0.00000 -0.00205 -0.00202 1.86257 A48 2.29102 0.00062 0.00000 -0.00202 -0.00203 2.28899 A49 2.12742 0.00038 0.00000 0.00415 0.00412 2.13154 A50 1.86138 0.00031 0.00000 -0.00154 -0.00154 1.85984 A51 2.28523 -0.00062 0.00000 0.00348 0.00347 2.28871 A52 2.13597 0.00033 0.00000 -0.00173 -0.00174 2.13422 A53 1.92364 0.00060 0.00000 0.00015 0.00019 1.92383 D1 -1.12445 0.00047 0.00000 -0.00492 -0.00447 -1.12892 D2 -2.93970 0.00006 0.00000 -0.00042 -0.00017 -2.93987 D3 0.65146 -0.00017 0.00000 -0.00962 -0.00953 0.64193 D4 -1.23462 0.00027 0.00000 -0.03906 -0.03811 -1.27274 D5 1.08714 0.00040 0.00000 -0.01091 -0.01082 1.07632 D6 -0.72811 -0.00001 0.00000 -0.00641 -0.00652 -0.73463 D7 2.86305 -0.00024 0.00000 -0.01561 -0.01588 2.84717 D8 0.97697 0.00020 0.00000 -0.04505 -0.04446 0.93251 D9 3.09784 0.00044 0.00000 -0.00979 -0.00966 3.08818 D10 1.28258 0.00002 0.00000 -0.00530 -0.00535 1.27723 D11 -1.40944 -0.00020 0.00000 -0.01450 -0.01472 -1.42416 D12 2.98766 0.00024 0.00000 -0.04393 -0.04330 2.94437 D13 -0.09547 0.00020 0.00000 0.00152 0.00164 -0.09383 D14 2.09329 0.00021 0.00000 0.00419 0.00407 2.09735 D15 -2.15218 0.00015 0.00000 0.00539 0.00532 -2.14686 D16 -2.31018 0.00076 0.00000 0.00782 0.00809 -2.30209 D17 -0.12143 0.00077 0.00000 0.01049 0.01052 -0.11091 D18 1.91629 0.00071 0.00000 0.01169 0.01177 1.92807 D19 1.92931 0.00073 0.00000 0.00763 0.00782 1.93713 D20 -2.16513 0.00073 0.00000 0.01030 0.01026 -2.15487 D21 -0.12740 0.00068 0.00000 0.01150 0.01150 -0.11590 D22 1.09784 -0.00040 0.00000 0.07636 0.07621 1.17405 D23 -0.84109 0.00027 0.00000 0.06104 0.06118 -0.77991 D24 -3.12332 -0.00021 0.00000 0.07263 0.07240 -3.05092 D25 1.22094 0.00047 0.00000 0.05732 0.05737 1.27830 D26 -1.01176 0.00067 0.00000 0.06892 0.06839 -0.94337 D27 -2.95068 0.00134 0.00000 0.05360 0.05336 -2.89733 D28 -0.61473 -0.00034 0.00000 0.01010 0.00991 -0.60482 D29 2.79127 -0.00062 0.00000 -0.00379 -0.00370 2.78757 D30 1.22002 -0.00088 0.00000 -0.01517 -0.01532 1.20469 D31 -1.65717 -0.00116 0.00000 -0.02906 -0.02893 -1.68610 D32 2.99487 -0.00037 0.00000 -0.00164 -0.00200 2.99286 D33 0.11768 -0.00065 0.00000 -0.01553 -0.01561 0.10207 D34 1.63568 -0.00026 0.00000 -0.00578 -0.00659 1.62909 D35 -1.24151 -0.00054 0.00000 -0.01967 -0.02019 -1.26170 D36 1.21199 0.00036 0.00000 0.00650 0.00603 1.21802 D37 -0.98298 0.00018 0.00000 0.00622 0.00606 -0.97692 D38 -2.99274 0.00005 0.00000 0.00589 0.00570 -2.98704 D39 3.04655 -0.00015 0.00000 -0.00161 -0.00185 3.04470 D40 0.85158 -0.00033 0.00000 -0.00189 -0.00182 0.84976 D41 -1.15818 -0.00046 0.00000 -0.00222 -0.00218 -1.16036 D42 -0.51848 0.00064 0.00000 0.00745 0.00729 -0.51119 D43 -2.71345 0.00046 0.00000 0.00717 0.00732 -2.70613 D44 1.55997 0.00033 0.00000 0.00684 0.00696 1.56693 D45 1.31282 0.00006 0.00000 -0.01772 -0.01822 1.29460 D46 -0.88214 -0.00012 0.00000 -0.01800 -0.01819 -0.90034 D47 -2.89191 -0.00025 0.00000 -0.01833 -0.01855 -2.91046 D48 -1.10260 0.00036 0.00000 0.06373 0.06410 -1.03850 D49 0.83618 0.00129 0.00000 0.05888 0.05893 0.89511 D50 3.12639 -0.00017 0.00000 0.06534 0.06567 -3.09112 D51 -1.21802 0.00076 0.00000 0.06049 0.06050 -1.15752 D52 1.01821 -0.00139 0.00000 0.06805 0.06861 1.08682 D53 2.95698 -0.00046 0.00000 0.06320 0.06345 3.02043 D54 -2.81498 0.00090 0.00000 0.00762 0.00746 -2.80752 D55 0.62562 -0.00057 0.00000 -0.00644 -0.00630 0.61932 D56 1.70793 0.00078 0.00000 -0.00331 -0.00329 1.70464 D57 -1.13466 -0.00070 0.00000 -0.01737 -0.01705 -1.15170 D58 -0.11245 0.00150 0.00000 0.01612 0.01619 -0.09626 D59 -2.95504 0.00002 0.00000 0.00207 0.00243 -2.95261 D60 1.29834 0.00044 0.00000 0.00580 0.00634 1.30468 D61 -1.54425 -0.00104 0.00000 -0.00826 -0.00742 -1.55166 D62 -0.00813 0.00002 0.00000 -0.07424 -0.07406 -0.08219 D63 -1.80780 -0.00012 0.00000 -0.05809 -0.05809 -1.86589 D64 1.77382 0.00023 0.00000 -0.02636 -0.02645 1.74737 D65 1.78532 0.00045 0.00000 -0.03424 -0.03404 1.75127 D66 -0.01436 0.00031 0.00000 -0.01809 -0.01808 -0.03243 D67 -2.71592 0.00067 0.00000 0.01365 0.01356 -2.70235 D68 -1.88078 0.00029 0.00000 -0.03443 -0.03412 -1.91490 D69 2.60274 0.00015 0.00000 -0.01828 -0.01815 2.58459 D70 -0.09883 0.00050 0.00000 0.01346 0.01349 -0.08534 D71 1.88520 0.00037 0.00000 0.01518 0.01446 1.89966 D72 -1.21869 -0.00005 0.00000 0.00864 0.00806 -1.21063 D73 -0.05451 -0.00025 0.00000 0.01057 0.01075 -0.04375 D74 3.12479 -0.00066 0.00000 0.00403 0.00435 3.12914 D75 -2.71356 -0.00029 0.00000 0.00384 0.00357 -2.70999 D76 0.46574 -0.00070 0.00000 -0.00269 -0.00283 0.46290 D77 -1.84246 0.00031 0.00000 0.01767 0.01852 -1.82394 D78 1.27983 0.00051 0.00000 0.02240 0.02308 1.30291 D79 0.07796 -0.00029 0.00000 0.01947 0.01925 0.09721 D80 -3.08293 -0.00009 0.00000 0.02419 0.02381 -3.05912 D81 2.81434 -0.00063 0.00000 -0.00700 -0.00672 2.80762 D82 -0.34655 -0.00043 0.00000 -0.00228 -0.00217 -0.34871 D83 -0.03736 0.00042 0.00000 -0.00514 -0.00508 -0.04244 D84 2.85000 -0.00044 0.00000 0.01178 0.01138 2.86137 D85 -2.89570 0.00096 0.00000 -0.02193 -0.02145 -2.91715 D86 -0.00834 0.00009 0.00000 -0.00501 -0.00499 -0.01334 D87 -0.11475 0.00014 0.00000 -0.01276 -0.01243 -0.12719 D88 3.04393 -0.00004 0.00000 -0.01687 -0.01641 3.02752 D89 0.10581 0.00015 0.00000 0.00205 0.00176 0.10758 D90 -3.06950 0.00049 0.00000 0.00804 0.00760 -3.06190 Item Value Threshold Converged? Maximum Force 0.006344 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.149427 0.001800 NO RMS Displacement 0.041867 0.001200 NO Predicted change in Energy=-4.200080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009732 -0.604249 0.249519 2 6 0 -0.132492 0.197660 1.532136 3 6 0 2.422755 0.086233 0.630306 4 6 0 1.471908 -0.731748 -0.228953 5 1 0 -0.484950 -1.570014 0.331478 6 1 0 -0.571535 -0.048547 -0.494091 7 1 0 1.784327 -1.762506 -0.284483 8 1 0 1.551519 -0.338834 -1.236686 9 6 0 0.974568 -1.167739 2.912342 10 6 0 2.290799 -1.164933 2.522016 11 1 0 3.466631 -0.035221 0.407149 12 1 0 -1.090537 0.160647 2.016552 13 6 0 1.996480 1.232150 1.253577 14 1 0 2.669045 1.987227 1.611360 15 6 0 0.688586 1.280574 1.741495 16 1 0 0.453287 2.055410 2.443840 17 6 0 2.573727 -2.460758 1.865815 18 6 0 0.367004 -2.449385 2.475489 19 8 0 1.357101 -3.141809 1.779997 20 8 0 3.588482 -2.920994 1.444478 21 8 0 -0.735584 -2.879510 2.609140 22 1 0 0.565304 -0.677082 3.762415 23 1 0 3.086030 -0.616736 2.965022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517641 0.000000 3 C 2.557100 2.712010 0.000000 4 C 1.562193 2.557212 1.520372 0.000000 5 H 1.079468 2.165751 3.359643 2.201378 0.000000 6 H 1.085073 2.087815 3.201282 2.170880 1.733183 7 H 2.201219 3.288852 2.159228 1.078495 2.359254 8 H 2.171809 3.284828 2.103662 1.084548 2.849938 9 C 2.894304 2.234920 2.979493 3.210166 2.992136 10 C 3.281929 2.951079 2.271871 2.902769 3.559120 11 H 3.526151 3.778030 1.074350 2.206512 4.239847 12 H 2.208079 1.074188 3.777623 3.522043 2.490261 13 C 2.899204 2.383335 1.372335 2.515943 3.854852 14 H 3.968149 3.325272 2.153347 3.494669 4.923387 15 C 2.503237 1.375028 2.380868 2.923303 3.389864 16 H 3.478968 2.150715 3.323457 3.993703 4.299542 17 C 3.568375 3.808169 2.834861 2.931132 3.535975 18 C 2.915716 2.854165 3.749689 3.388966 2.468988 19 O 3.263404 3.665020 3.588546 3.139658 2.821683 20 O 4.443240 4.855856 3.326440 3.474630 4.433595 21 O 3.357304 3.315515 4.763037 4.188159 2.639194 22 H 3.560395 2.495244 3.720602 4.093402 3.697525 23 H 4.117992 3.615977 2.526855 3.580516 4.538303 6 7 8 9 10 6 H 0.000000 7 H 2.920904 0.000000 8 H 2.267834 1.728506 0.000000 9 C 3.904717 3.350992 4.270174 0.000000 10 C 4.305367 2.913768 3.918778 1.372890 0.000000 11 H 4.137535 2.508389 2.542052 3.710655 2.670485 12 H 2.572247 4.154290 4.220605 2.613754 3.666892 13 C 3.359945 3.373219 2.977816 3.091161 2.727925 14 H 4.367912 4.293885 3.843278 3.810199 3.302799 15 C 2.890036 3.816487 3.498099 2.728901 3.026022 16 H 3.756106 4.877694 4.526013 3.298472 3.708527 17 C 4.613089 2.394679 3.895251 2.307472 1.479801 18 C 3.932338 3.177743 4.431449 1.484113 2.313648 19 O 4.296438 2.519340 4.122480 2.307702 2.308771 20 O 5.414309 2.754337 4.243278 3.472906 2.434916 21 O 4.203726 3.996337 5.145509 2.438588 3.479420 22 H 4.450315 4.363662 5.106667 1.063422 2.180349 23 H 5.066171 3.683274 4.481775 2.182809 1.062623 11 12 13 14 15 11 H 0.000000 12 H 4.836975 0.000000 13 C 2.117549 3.355581 0.000000 14 H 2.485269 4.199409 1.072611 0.000000 15 C 3.351019 2.120181 1.396781 2.106778 0.000000 16 H 4.195127 2.481148 2.115639 2.367965 1.071926 17 C 2.967863 4.507918 3.787562 4.456277 4.191274 18 C 4.440034 3.024453 4.207370 5.072439 3.815069 19 O 3.998214 4.117415 4.451678 5.296852 4.472791 20 O 3.068970 5.631785 4.451912 4.996383 5.113784 21 O 5.531488 3.117645 5.119324 6.022640 4.481893 22 H 4.481907 2.547870 3.462327 4.018869 2.816333 23 H 2.650609 4.352888 2.744912 2.964270 3.293105 16 17 18 19 20 16 H 0.000000 17 C 5.022564 0.000000 18 C 4.505732 2.289423 0.000000 19 O 5.316827 1.396916 1.394077 0.000000 20 O 5.965967 1.191247 3.415160 2.267244 0.000000 21 O 5.078797 3.417518 1.191038 2.266188 4.478360 22 H 3.036067 3.288215 2.199218 3.260644 4.421264 23 H 3.787258 2.207064 3.315320 3.281688 2.806086 21 22 23 21 O 0.000000 22 H 2.805894 0.000000 23 H 4.455506 2.644530 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.018938 0.874588 1.384676 2 6 0 -1.444421 1.310364 -0.005395 3 6 0 -1.304926 -1.387976 0.228054 4 6 0 -0.865744 -0.675971 1.497581 5 1 0 -0.126577 1.386529 1.711568 6 1 0 -1.816623 1.196983 2.045844 7 1 0 0.137630 -0.957004 1.775815 8 1 0 -1.510092 -1.036519 2.291978 9 6 0 0.362137 0.661290 -1.149911 10 6 0 0.396976 -0.710738 -1.115922 11 1 0 -1.135368 -2.448736 0.211773 12 1 0 -1.381139 2.364006 -0.204682 13 6 0 -2.274226 -0.848698 -0.579992 14 1 0 -2.822353 -1.425410 -1.299335 15 6 0 -2.330144 0.539798 -0.721233 16 1 0 -2.902239 0.928943 -1.539951 17 6 0 1.484523 -1.115831 -0.197797 18 6 0 1.398425 1.171882 -0.218250 19 8 0 1.976970 0.055196 0.383208 20 8 0 1.919696 -2.190410 0.076014 21 8 0 1.724385 2.283653 0.057950 22 1 0 0.082952 1.267137 -1.978084 23 1 0 0.083425 -1.375690 -1.883184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048103 0.8964706 0.6846036 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8340416752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602318041 A.U. after 14 cycles Convg = 0.8411D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003028936 0.002157135 -0.002498000 2 6 -0.002957555 0.002646248 0.007194132 3 6 0.005753103 0.001555981 0.000243832 4 6 -0.001994986 0.001489547 0.001718186 5 1 -0.000099209 0.000505187 0.001593921 6 1 0.000615466 -0.000569441 -0.000985704 7 1 -0.000528544 0.000241602 -0.000186558 8 1 -0.000545803 0.000802570 0.000253693 9 6 -0.004096807 0.002189846 0.001623246 10 6 0.002880485 -0.001882023 -0.003234823 11 1 0.000324513 -0.001248608 0.000900448 12 1 -0.000065632 -0.000749478 0.000233140 13 6 -0.008405038 -0.001195236 0.004690455 14 1 0.006120641 -0.003089974 -0.004087184 15 6 0.002842500 -0.003518934 -0.006263747 16 1 -0.005925338 -0.001443667 0.000551129 17 6 0.001365035 -0.000158414 -0.000134732 18 6 0.001716029 0.000744776 -0.002636377 19 8 0.000097409 -0.000801012 -0.000080044 20 8 -0.000208170 0.000021763 -0.000376353 21 8 0.000096978 -0.000136215 0.000974184 22 1 -0.000095605 0.002577408 -0.000467860 23 1 0.000081591 -0.000139059 0.000975015 ------------------------------------------------------------------- Cartesian Forces: Max 0.008405038 RMS 0.002595377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008196751 RMS 0.001370240 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 28 29 30 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.08230 -0.00021 0.00171 0.00773 0.01013 Eigenvalues --- 0.01188 0.01401 0.01509 0.01626 0.01921 Eigenvalues --- 0.02018 0.02401 0.02473 0.02883 0.03196 Eigenvalues --- 0.03446 0.03611 0.03997 0.04204 0.04401 Eigenvalues --- 0.04604 0.04983 0.05165 0.05478 0.06553 Eigenvalues --- 0.07191 0.07442 0.07809 0.08043 0.08448 Eigenvalues --- 0.08846 0.11609 0.12053 0.12796 0.13242 Eigenvalues --- 0.15570 0.16624 0.18756 0.19391 0.20763 Eigenvalues --- 0.22915 0.23225 0.25568 0.27051 0.27764 Eigenvalues --- 0.29791 0.30952 0.32115 0.33631 0.35212 Eigenvalues --- 0.35348 0.36462 0.36601 0.37070 0.37881 Eigenvalues --- 0.37905 0.37992 0.38153 0.38348 0.38529 Eigenvalues --- 0.63863 1.03220 1.043021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00034 0.00318 0.00137 -0.00317 0.50234 R6 R7 R8 R9 R10 1 -0.00003 -0.10936 0.16228 0.01096 0.48008 R11 R12 R13 R14 R15 1 0.00555 -0.12589 0.13694 0.00141 -0.00207 R16 R17 R18 R19 R20 1 -0.09759 -0.00468 -0.03485 0.02173 -0.04980 R21 R22 R23 R24 R25 1 -0.00147 0.15567 0.00095 -0.01035 -0.00317 R26 R27 A1 A2 A3 1 0.00968 -0.00236 0.00501 0.01468 -0.02338 A4 A5 A6 A7 A8 1 0.01387 -0.01165 -0.00217 -0.05396 -0.00536 A9 A10 A11 A12 A13 1 0.05978 -0.07647 -0.04198 -0.00134 -0.01185 A14 A15 A16 A17 A18 1 -0.01819 -0.01126 -0.05498 -0.00706 0.04881 A19 A20 A21 A22 A23 1 -0.07999 -0.00893 -0.00071 -0.01466 0.00424 A24 A25 A26 A27 A28 1 0.00348 -0.00426 0.00949 -0.01335 0.01736 A29 A30 A31 A32 A33 1 -0.00929 -0.00160 -0.03981 0.01568 0.02113 A34 A35 A36 A37 A38 1 0.04565 0.03329 -0.00625 0.00440 0.00312 A39 A40 A41 A42 A43 1 0.06548 0.01007 0.02355 0.00328 -0.03359 A44 A45 A46 A47 A48 1 -0.01866 0.02387 -0.00492 0.00190 -0.01241 A49 A50 A51 A52 A53 1 0.01037 -0.00315 0.00307 -0.00033 -0.01828 D1 D2 D3 D4 D5 1 -0.06219 0.01643 -0.08028 -0.05323 -0.02772 D6 D7 D8 D9 D10 1 0.05089 -0.04581 -0.01876 -0.03646 0.04216 D11 D12 D13 D14 D15 1 -0.05455 -0.02749 0.00763 0.03483 0.03017 D16 D17 D18 D19 D20 1 -0.02718 0.00002 -0.00464 -0.02545 0.00176 D21 D22 D23 D24 D25 1 -0.00290 0.03690 0.01900 0.00707 -0.01082 D26 D27 D28 D29 D30 1 -0.01348 -0.03137 0.09140 0.09099 0.04112 D31 D32 D33 D34 D35 1 0.04071 -0.01132 -0.01173 0.01455 0.01414 D36 D37 D38 D39 D40 1 0.04433 0.02148 0.01981 0.00323 -0.01961 D41 D42 D43 D44 D45 1 -0.02129 0.06802 0.04517 0.04350 0.05065 D46 D47 D48 D49 D50 1 0.02780 0.02613 -0.02276 -0.01922 0.00132 D51 D52 D53 D54 D55 1 0.00486 0.01813 0.02168 -0.10827 -0.07461 D56 D57 D58 D59 D60 1 -0.05211 -0.01844 -0.03840 -0.00473 -0.02840 D61 D62 D63 D64 D65 1 0.00526 0.00094 -0.00270 -0.17803 0.01052 D66 D67 D68 D69 D70 1 0.00689 -0.16844 0.21846 0.21483 0.03950 D71 D72 D73 D74 D75 1 -0.01688 -0.00140 0.01413 0.02961 -0.17897 D76 D77 D78 D79 D80 1 -0.16349 -0.02027 -0.03130 -0.02461 -0.03564 D81 D82 D83 D84 D85 1 0.15349 0.14246 -0.01148 -0.00678 0.01115 D86 D87 D88 D89 D90 1 0.01585 0.03649 0.04652 -0.03177 -0.04548 RFO step: Lambda0=6.414231843D-05 Lambda=-2.40223959D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02194257 RMS(Int)= 0.00046774 Iteration 2 RMS(Cart)= 0.00045274 RMS(Int)= 0.00010873 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86793 -0.00021 0.00000 0.00027 0.00035 2.86828 R2 2.95212 -0.00188 0.00000 -0.00974 -0.00973 2.94239 R3 2.03990 -0.00029 0.00000 -0.00013 -0.00013 2.03977 R4 2.05049 0.00007 0.00000 -0.00015 -0.00015 2.05034 R5 4.22339 -0.00078 0.00000 0.05266 0.05270 4.27609 R6 2.02992 0.00019 0.00000 -0.00060 -0.00060 2.02933 R7 2.59843 -0.00494 0.00000 -0.00937 -0.00930 2.58912 R8 4.71533 -0.00124 0.00000 0.00698 0.00704 4.72237 R9 2.87309 -0.00095 0.00000 -0.00187 -0.00193 2.87116 R10 4.29321 -0.00148 0.00000 -0.03124 -0.03142 4.26180 R11 2.03023 0.00027 0.00000 -0.00001 -0.00001 2.03022 R12 2.59334 -0.00198 0.00000 -0.00057 -0.00062 2.59272 R13 4.77506 0.00014 0.00000 -0.00256 -0.00254 4.77252 R14 2.03806 -0.00037 0.00000 0.00062 0.00062 2.03868 R15 2.04950 0.00001 0.00000 -0.00012 -0.00012 2.04938 R16 2.59439 0.00360 0.00000 0.00259 0.00257 2.59696 R17 2.80457 -0.00009 0.00000 -0.00305 -0.00302 2.80154 R18 2.00958 0.00175 0.00000 -0.00092 -0.00093 2.00865 R19 2.79642 0.00038 0.00000 0.00132 0.00132 2.79774 R20 2.00807 0.00022 0.00000 0.00136 0.00141 2.00947 R21 2.02694 0.00030 0.00000 0.00076 0.00076 2.02770 R22 2.63953 0.00232 0.00000 0.01500 0.01503 2.65456 R23 2.02565 0.00062 0.00000 0.00172 0.00172 2.02737 R24 2.63979 0.00017 0.00000 -0.00436 -0.00440 2.63539 R25 2.25113 -0.00005 0.00000 -0.00030 -0.00030 2.25083 R26 2.63442 0.00078 0.00000 0.00277 0.00275 2.63718 R27 2.25074 0.00007 0.00000 0.00032 0.00032 2.25106 A1 1.95918 0.00087 0.00000 0.00615 0.00600 1.96518 A2 1.95299 -0.00110 0.00000 -0.01253 -0.01243 1.94056 A3 1.84076 0.00040 0.00000 0.00766 0.00766 1.84842 A4 1.94741 -0.00005 0.00000 0.00192 0.00193 1.94933 A5 1.89965 -0.00041 0.00000 -0.00322 -0.00318 1.89647 A6 1.85698 0.00030 0.00000 0.00022 0.00022 1.85720 A7 1.73052 -0.00019 0.00000 -0.02215 -0.02211 1.70841 A8 2.02090 0.00046 0.00000 0.00503 0.00506 2.02596 A9 2.09038 -0.00158 0.00000 -0.00313 -0.00356 2.08682 A10 2.15022 0.00049 0.00000 -0.02086 -0.02097 2.12925 A11 1.71352 0.00039 0.00000 0.00546 0.00542 1.71894 A12 1.66225 -0.00013 0.00000 -0.00921 -0.00922 1.65303 A13 2.08409 0.00109 0.00000 0.00960 0.00958 2.09367 A14 1.40429 0.00020 0.00000 0.00902 0.00914 1.41343 A15 1.54380 -0.00005 0.00000 -0.00905 -0.00914 1.53467 A16 1.70921 0.00046 0.00000 0.01492 0.01487 1.72408 A17 2.01468 0.00084 0.00000 0.00323 0.00324 2.01792 A18 2.10792 -0.00240 0.00000 -0.01655 -0.01654 2.09137 A19 2.13729 0.00058 0.00000 0.01718 0.01694 2.15423 A20 1.73872 -0.00060 0.00000 -0.00533 -0.00534 1.73337 A21 1.63449 0.00000 0.00000 -0.00376 -0.00367 1.63082 A22 2.08351 0.00160 0.00000 0.01078 0.01077 2.09428 A23 1.47608 -0.00046 0.00000 0.00101 0.00101 1.47709 A24 1.46480 0.00045 0.00000 -0.00731 -0.00712 1.45768 A25 1.95643 0.00112 0.00000 0.01280 0.01253 1.96896 A26 1.94821 -0.00050 0.00000 -0.00577 -0.00577 1.94244 A27 1.90143 -0.00063 0.00000 -0.00606 -0.00592 1.89551 A28 1.94135 -0.00053 0.00000 0.00183 0.00189 1.94324 A29 1.85909 0.00015 0.00000 -0.00617 -0.00603 1.85306 A30 1.85161 0.00037 0.00000 0.00249 0.00242 1.85404 A31 1.87347 0.00096 0.00000 0.00279 0.00272 1.87619 A32 1.71432 0.00015 0.00000 -0.00906 -0.00897 1.70535 A33 1.88658 -0.00183 0.00000 -0.00736 -0.00742 1.87916 A34 2.20843 0.00034 0.00000 -0.00591 -0.00631 2.20212 A35 2.06712 0.00141 0.00000 0.03021 0.03015 2.09727 A36 1.86873 -0.00093 0.00000 0.00319 0.00307 1.87180 A37 1.67288 -0.00008 0.00000 -0.01981 -0.01973 1.65315 A38 1.88345 0.00086 0.00000 0.00542 0.00546 1.88892 A39 2.21431 -0.00053 0.00000 -0.01010 -0.01006 2.20425 A40 2.08695 -0.00025 0.00000 0.00481 0.00473 2.09168 A41 2.14664 -0.00820 0.00000 -0.05858 -0.05864 2.08800 A42 2.06968 0.00098 0.00000 0.00536 0.00528 2.07497 A43 2.03332 0.00724 0.00000 0.05569 0.05585 2.08917 A44 2.06991 0.00075 0.00000 0.00565 0.00568 2.07559 A45 2.13882 -0.00631 0.00000 -0.04847 -0.04849 2.09033 A46 2.04820 0.00542 0.00000 0.04358 0.04361 2.09181 A47 1.86257 -0.00042 0.00000 -0.00196 -0.00197 1.86059 A48 2.28899 0.00043 0.00000 -0.00072 -0.00072 2.28826 A49 2.13154 -0.00001 0.00000 0.00259 0.00258 2.13412 A50 1.85984 0.00122 0.00000 0.00576 0.00579 1.86563 A51 2.28871 -0.00099 0.00000 -0.00119 -0.00121 2.28750 A52 2.13422 -0.00021 0.00000 -0.00443 -0.00445 2.12977 A53 1.92383 0.00021 0.00000 -0.00113 -0.00114 1.92269 D1 -1.12892 0.00079 0.00000 -0.01102 -0.01102 -1.13994 D2 -2.93987 0.00031 0.00000 -0.00681 -0.00673 -2.94660 D3 0.64193 0.00007 0.00000 -0.03647 -0.03628 0.60565 D4 -1.27274 0.00117 0.00000 -0.00285 -0.00285 -1.27558 D5 1.07632 0.00053 0.00000 -0.01359 -0.01365 1.06267 D6 -0.73463 0.00005 0.00000 -0.00939 -0.00936 -0.74399 D7 2.84717 -0.00018 0.00000 -0.03904 -0.03891 2.80826 D8 0.93251 0.00091 0.00000 -0.00543 -0.00548 0.92703 D9 3.08818 0.00057 0.00000 -0.01514 -0.01520 3.07298 D10 1.27723 0.00009 0.00000 -0.01093 -0.01091 1.26632 D11 -1.42416 -0.00015 0.00000 -0.04059 -0.04046 -1.46462 D12 2.94437 0.00095 0.00000 -0.00697 -0.00703 2.93734 D13 -0.09383 0.00022 0.00000 0.04104 0.04113 -0.05270 D14 2.09735 0.00000 0.00000 0.04891 0.04889 2.14625 D15 -2.14686 -0.00023 0.00000 0.04484 0.04489 -2.10197 D16 -2.30209 0.00105 0.00000 0.05142 0.05151 -2.25058 D17 -0.11091 0.00082 0.00000 0.05930 0.05927 -0.05164 D18 1.92807 0.00060 0.00000 0.05522 0.05527 1.98333 D19 1.93713 0.00096 0.00000 0.05202 0.05208 1.98921 D20 -2.15487 0.00074 0.00000 0.05990 0.05984 -2.09503 D21 -0.11590 0.00051 0.00000 0.05582 0.05584 -0.06006 D22 1.17405 -0.00153 0.00000 0.00291 0.00290 1.17695 D23 -0.77991 0.00012 0.00000 0.01368 0.01371 -0.76620 D24 -3.05092 -0.00100 0.00000 0.00407 0.00408 -3.04684 D25 1.27830 0.00066 0.00000 0.01485 0.01489 1.29319 D26 -0.94337 0.00017 0.00000 0.01295 0.01290 -0.93047 D27 -2.89733 0.00183 0.00000 0.02372 0.02371 -2.87362 D28 -0.60482 -0.00033 0.00000 0.00655 0.00656 -0.59826 D29 2.78757 -0.00047 0.00000 -0.00350 -0.00351 2.78406 D30 1.20469 -0.00100 0.00000 -0.02585 -0.02569 1.17901 D31 -1.68610 -0.00114 0.00000 -0.03590 -0.03576 -1.72186 D32 2.99286 -0.00038 0.00000 -0.02288 -0.02284 2.97003 D33 0.10207 -0.00052 0.00000 -0.03293 -0.03291 0.06916 D34 1.62909 -0.00042 0.00000 -0.02665 -0.02662 1.60247 D35 -1.26170 -0.00056 0.00000 -0.03670 -0.03669 -1.29839 D36 1.21802 0.00001 0.00000 -0.02003 -0.02014 1.19788 D37 -0.97692 0.00022 0.00000 -0.02368 -0.02372 -1.00063 D38 -2.98704 -0.00003 0.00000 -0.02406 -0.02413 -3.01117 D39 3.04470 -0.00020 0.00000 -0.01736 -0.01743 3.02727 D40 0.84976 0.00001 0.00000 -0.02101 -0.02100 0.82876 D41 -1.16036 -0.00025 0.00000 -0.02139 -0.02141 -1.18178 D42 -0.51119 0.00029 0.00000 -0.02099 -0.02094 -0.53213 D43 -2.70613 0.00051 0.00000 -0.02464 -0.02452 -2.73064 D44 1.56693 0.00025 0.00000 -0.02502 -0.02492 1.54201 D45 1.29460 -0.00055 0.00000 -0.03135 -0.03151 1.26309 D46 -0.90034 -0.00034 0.00000 -0.03499 -0.03509 -0.93542 D47 -2.91046 -0.00059 0.00000 -0.03538 -0.03549 -2.94596 D48 -1.03850 0.00069 0.00000 0.02047 0.02043 -1.01808 D49 0.89511 0.00137 0.00000 0.01972 0.01972 0.91483 D50 -3.09112 -0.00016 0.00000 0.01447 0.01444 -3.07668 D51 -1.15752 0.00052 0.00000 0.01372 0.01373 -1.14378 D52 1.08682 -0.00170 0.00000 0.00519 0.00513 1.09195 D53 3.02043 -0.00102 0.00000 0.00444 0.00442 3.02485 D54 -2.80752 0.00082 0.00000 0.00925 0.00903 -2.79848 D55 0.61932 -0.00047 0.00000 -0.01039 -0.01041 0.60891 D56 1.70464 0.00073 0.00000 -0.00293 -0.00310 1.70154 D57 -1.15170 -0.00057 0.00000 -0.02257 -0.02254 -1.17424 D58 -0.09626 0.00111 0.00000 0.00338 0.00323 -0.09303 D59 -2.95261 -0.00019 0.00000 -0.01626 -0.01621 -2.96882 D60 1.30468 0.00051 0.00000 -0.00196 -0.00212 1.30256 D61 -1.55166 -0.00079 0.00000 -0.02160 -0.02156 -1.57322 D62 -0.08219 0.00029 0.00000 -0.00908 -0.00908 -0.09127 D63 -1.86589 0.00042 0.00000 0.00974 0.00970 -1.85620 D64 1.74737 0.00026 0.00000 0.00731 0.00730 1.75467 D65 1.75127 0.00011 0.00000 -0.02116 -0.02110 1.73018 D66 -0.03243 0.00024 0.00000 -0.00234 -0.00232 -0.03475 D67 -2.70235 0.00007 0.00000 -0.00478 -0.00472 -2.70707 D68 -1.91490 0.00027 0.00000 0.02183 0.02170 -1.89319 D69 2.58459 0.00040 0.00000 0.04065 0.04048 2.62506 D70 -0.08534 0.00024 0.00000 0.03821 0.03808 -0.04726 D71 1.89966 0.00048 0.00000 0.00277 0.00283 1.90249 D72 -1.21063 -0.00005 0.00000 -0.00262 -0.00250 -1.21312 D73 -0.04375 -0.00011 0.00000 0.00551 0.00552 -0.03824 D74 3.12914 -0.00064 0.00000 0.00012 0.00019 3.12933 D75 -2.70999 0.00001 0.00000 -0.02206 -0.02243 -2.73243 D76 0.46290 -0.00052 0.00000 -0.02745 -0.02776 0.43514 D77 -1.82394 0.00054 0.00000 0.00135 0.00143 -1.82251 D78 1.30291 0.00044 0.00000 -0.00591 -0.00582 1.29709 D79 0.09721 -0.00030 0.00000 -0.00155 -0.00159 0.09562 D80 -3.05912 -0.00040 0.00000 -0.00881 -0.00885 -3.06797 D81 2.80762 -0.00027 0.00000 -0.00410 -0.00411 2.80351 D82 -0.34871 -0.00037 0.00000 -0.01136 -0.01136 -0.36008 D83 -0.04244 0.00043 0.00000 0.01518 0.01526 -0.02718 D84 2.86137 -0.00109 0.00000 0.01173 0.01210 2.87347 D85 -2.91715 0.00166 0.00000 0.01486 0.01437 -2.90279 D86 -0.01334 0.00015 0.00000 0.01141 0.01121 -0.00213 D87 -0.12719 0.00027 0.00000 0.00568 0.00573 -0.12146 D88 3.02752 0.00036 0.00000 0.01217 0.01222 3.03974 D89 0.10758 -0.00002 0.00000 -0.00647 -0.00654 0.10104 D90 -3.06190 0.00042 0.00000 -0.00162 -0.00175 -3.06365 Item Value Threshold Converged? Maximum Force 0.008197 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.109753 0.001800 NO RMS Displacement 0.021957 0.001200 NO Predicted change in Energy=-1.255798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012846 -0.607088 0.259975 2 6 0 -0.149855 0.216252 1.527704 3 6 0 2.429406 0.067332 0.644521 4 6 0 1.463754 -0.726008 -0.219511 5 1 0 -0.475050 -1.576034 0.372269 6 1 0 -0.583025 -0.081607 -0.498955 7 1 0 1.767178 -1.758045 -0.301352 8 1 0 1.538175 -0.308167 -1.217498 9 6 0 0.976296 -1.167399 2.919682 10 6 0 2.294187 -1.162334 2.530197 11 1 0 3.471559 -0.069355 0.422139 12 1 0 -1.108005 0.182275 2.011435 13 6 0 2.005208 1.215475 1.264386 14 1 0 2.727124 1.934150 1.601577 15 6 0 0.682816 1.284724 1.733173 16 1 0 0.401642 2.053498 2.426650 17 6 0 2.583188 -2.449107 1.857464 18 6 0 0.376299 -2.442932 2.460482 19 8 0 1.370013 -3.130292 1.762209 20 8 0 3.599417 -2.896549 1.426460 21 8 0 -0.725669 -2.878300 2.583355 22 1 0 0.567594 -0.655804 3.756973 23 1 0 3.083317 -0.614850 2.986577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517827 0.000000 3 C 2.562677 2.730343 0.000000 4 C 1.557047 2.558192 1.519350 0.000000 5 H 1.079398 2.157098 3.348230 2.198115 0.000000 6 H 1.084992 2.093729 3.225594 2.163942 1.733206 7 H 2.192778 3.304286 2.159914 1.078825 2.348293 8 H 2.162856 3.265057 2.098192 1.084485 2.861455 9 C 2.892471 2.262809 2.968576 3.207331 2.960186 10 C 3.283993 2.979737 2.255246 2.905321 3.535035 11 H 3.529382 3.797167 1.074346 2.207757 4.224724 12 H 2.211353 1.073873 3.794067 3.523640 2.485789 13 C 2.898814 2.389995 1.372009 2.502894 3.839281 14 H 3.970545 3.351662 2.118868 3.462500 4.907801 15 C 2.496641 1.370106 2.391189 2.909619 3.372930 16 H 3.456154 2.118425 3.351517 3.981947 4.261757 17 C 3.561516 3.831762 2.797739 2.921647 3.510111 18 C 2.892056 2.866735 3.716771 3.363442 2.415976 19 O 3.245853 3.682981 3.549132 3.117143 2.784225 20 O 4.432919 4.874097 3.280998 3.461434 4.410937 21 O 3.326352 3.319972 4.731841 4.157161 2.578295 22 H 3.545177 2.498971 3.698192 4.076819 3.659255 23 H 4.125608 3.643136 2.525509 3.593653 4.518900 6 7 8 9 10 6 H 0.000000 7 H 2.893604 0.000000 8 H 2.251027 1.730292 0.000000 9 C 3.911202 3.368890 4.262657 0.000000 10 C 4.315330 2.941136 3.917445 1.374250 0.000000 11 H 4.157910 2.505999 2.546256 3.697264 2.650418 12 H 2.578235 4.168993 4.203429 2.644020 3.694861 13 C 3.389799 3.368979 2.949467 3.078434 2.709200 14 H 4.408242 4.263208 3.793254 3.797684 3.261592 15 C 2.907165 3.817536 3.460550 2.739862 3.036422 16 H 3.753319 4.882064 4.488762 3.308698 3.732831 17 C 4.602463 2.409134 3.889867 2.313695 1.480498 18 C 3.905691 3.167229 4.408482 1.482513 2.307181 19 O 4.268688 2.509798 4.107471 2.312511 2.305810 20 O 5.396660 2.763807 4.235441 3.478569 2.435028 21 O 4.164430 3.973763 5.116352 2.436592 3.473743 22 H 4.445958 4.373093 5.080181 1.062931 2.177769 23 H 5.086781 3.721505 4.489518 2.179294 1.063366 11 12 13 14 15 11 H 0.000000 12 H 4.854028 0.000000 13 C 2.123759 3.364176 0.000000 14 H 2.441166 4.236185 1.073012 0.000000 15 C 3.365922 2.121288 1.404734 2.149016 0.000000 16 H 4.236621 2.439859 2.150480 2.470396 1.072838 17 C 2.917632 4.535723 3.756988 4.393078 4.191462 18 C 4.401061 3.049019 4.179465 5.042117 3.810295 19 O 3.947356 4.144368 4.420067 5.245581 4.468272 20 O 3.003005 5.655191 4.413221 4.911947 5.107219 21 O 5.493428 3.136941 5.094739 6.003777 4.476317 22 H 4.460723 2.560647 3.432406 4.002145 2.806188 23 H 2.650403 4.376470 2.734658 2.922755 3.307841 16 17 18 19 20 16 H 0.000000 17 C 5.035530 0.000000 18 C 4.496628 2.287800 0.000000 19 O 5.315158 1.394589 1.395534 0.000000 20 O 5.977384 1.191089 3.415181 2.266629 0.000000 21 O 5.061425 3.414624 1.191208 2.264876 4.477177 22 H 3.022849 3.299498 2.216147 3.278117 4.432176 23 H 3.824262 2.211227 3.308565 3.280538 2.811846 21 22 23 21 O 0.000000 22 H 2.826552 0.000000 23 H 4.449063 2.631358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.022576 0.874885 1.371813 2 6 0 -1.488112 1.299035 -0.009191 3 6 0 -1.249288 -1.409977 0.233690 4 6 0 -0.846725 -0.667170 1.496467 5 1 0 -0.126769 1.403182 1.660830 6 1 0 -1.800529 1.192185 2.058339 7 1 0 0.156173 -0.923840 1.800080 8 1 0 -1.502629 -1.027886 2.281185 9 6 0 0.350088 0.662964 -1.165365 10 6 0 0.411103 -0.709249 -1.122118 11 1 0 -1.043815 -2.464484 0.229577 12 1 0 -1.449995 2.351809 -0.217555 13 6 0 -2.234999 -0.900124 -0.573051 14 1 0 -2.738315 -1.544681 -1.267727 15 6 0 -2.346396 0.493443 -0.710306 16 1 0 -2.931707 0.906285 -1.509027 17 6 0 1.497675 -1.095430 -0.193624 18 6 0 1.368369 1.188501 -0.224749 19 8 0 1.966470 0.084242 0.383859 20 8 0 1.940898 -2.163397 0.092191 21 8 0 1.674962 2.305698 0.052467 22 1 0 0.032356 1.251078 -1.991798 23 1 0 0.111764 -1.377242 -1.893435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033177 0.9041652 0.6881848 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8340085309 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603277081 A.U. after 14 cycles Convg = 0.5660D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000652896 0.000637091 -0.000362350 2 6 0.001386054 0.000220651 0.000035304 3 6 -0.001881046 0.002817133 -0.000500838 4 6 0.000545050 -0.001149470 -0.000285574 5 1 -0.000238681 0.000636033 -0.000272034 6 1 0.000036110 -0.000216832 -0.000214101 7 1 -0.000250167 0.000333601 -0.000568434 8 1 0.000101401 0.000303997 0.000061811 9 6 0.002705590 -0.000709390 -0.000551132 10 6 -0.000414614 -0.000616177 0.000348695 11 1 0.000050973 -0.000509340 0.001366690 12 1 0.000039595 -0.000124999 0.000089165 13 6 -0.004570189 -0.001897067 0.002713335 14 1 -0.000776445 0.000916106 -0.000063472 15 6 0.003900334 -0.001084322 -0.002775517 16 1 0.001067205 0.000734989 -0.000206829 17 6 0.000902572 0.000115666 -0.000175766 18 6 -0.000770342 0.000174806 0.000755113 19 8 -0.000133616 0.000055041 0.000385048 20 8 0.000139830 -0.000140111 0.000015694 21 8 -0.000263146 -0.000393107 0.000695433 22 1 -0.001225389 0.000367997 -0.000317487 23 1 0.000301819 -0.000472296 -0.000172754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570189 RMS 0.001159128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006027635 RMS 0.000649344 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 28 29 30 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.08036 -0.00601 0.00142 0.00756 0.01020 Eigenvalues --- 0.01291 0.01411 0.01502 0.01732 0.01956 Eigenvalues --- 0.02035 0.02401 0.02515 0.02899 0.03184 Eigenvalues --- 0.03439 0.03604 0.04006 0.04206 0.04409 Eigenvalues --- 0.04605 0.04982 0.05219 0.05478 0.06667 Eigenvalues --- 0.07190 0.07468 0.07786 0.08085 0.08460 Eigenvalues --- 0.09339 0.11744 0.12011 0.13159 0.13252 Eigenvalues --- 0.15563 0.16626 0.18867 0.19708 0.21596 Eigenvalues --- 0.22956 0.23285 0.25861 0.27131 0.27766 Eigenvalues --- 0.29774 0.31116 0.32128 0.33932 0.35215 Eigenvalues --- 0.35359 0.36514 0.36602 0.37080 0.37882 Eigenvalues --- 0.37906 0.37999 0.38161 0.38351 0.38558 Eigenvalues --- 0.63909 1.03221 1.043091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00026 0.00223 0.00155 -0.00321 0.49846 R6 R7 R8 R9 R10 1 -0.00001 -0.10890 0.16844 0.01137 0.47652 R11 R12 R13 R14 R15 1 0.00587 -0.12570 0.13802 0.00146 -0.00214 R16 R17 R18 R19 R20 1 -0.09665 -0.00415 -0.03345 0.02124 -0.04980 R21 R22 R23 R24 R25 1 -0.00178 0.16108 0.00104 -0.01123 -0.00321 R26 R27 A1 A2 A3 1 0.01018 -0.00248 0.00557 0.01348 -0.02307 A4 A5 A6 A7 A8 1 0.01390 -0.01182 -0.00139 -0.05459 -0.00635 A9 A10 A11 A12 A13 1 0.05845 -0.07910 -0.04276 0.00076 -0.01224 A14 A15 A16 A17 A18 1 -0.01809 -0.00836 -0.05752 -0.00715 0.04820 A19 A20 A21 A22 A23 1 -0.08113 -0.00659 0.00001 -0.01394 0.00776 A24 A25 A26 A27 A28 1 0.00200 -0.00344 0.00841 -0.01385 0.01710 A29 A30 A31 A32 A33 1 -0.00907 -0.00092 -0.04130 0.00931 0.01806 A34 A35 A36 A37 A38 1 0.04050 0.03549 -0.00424 -0.00117 0.00540 A39 A40 A41 A42 A43 1 0.06162 0.01196 0.02068 0.00322 -0.03199 A44 A45 A46 A47 A48 1 -0.01913 0.02066 -0.00204 0.00095 -0.01186 A49 A50 A51 A52 A53 1 0.01068 -0.00180 0.00268 -0.00121 -0.01862 D1 D2 D3 D4 D5 1 -0.06237 0.01746 -0.08018 -0.05430 -0.02863 D6 D7 D8 D9 D10 1 0.05121 -0.04644 -0.02055 -0.03654 0.04329 D11 D12 D13 D14 D15 1 -0.05436 -0.02847 0.00627 0.03323 0.02854 D16 D17 D18 D19 D20 1 -0.02739 -0.00043 -0.00512 -0.02647 0.00049 D21 D22 D23 D24 D25 1 -0.00419 0.03764 0.02554 0.00770 -0.00440 D26 D27 D28 D29 D30 1 -0.01271 -0.02481 0.09296 0.09569 0.04155 D31 D32 D33 D34 D35 1 0.04427 -0.01079 -0.00806 0.01336 0.01609 D36 D37 D38 D39 D40 1 0.04599 0.02370 0.02133 0.00551 -0.01678 D41 D42 D43 D44 D45 1 -0.01916 0.06883 0.04654 0.04416 0.05066 D46 D47 D48 D49 D50 1 0.02836 0.02599 -0.02160 -0.01713 0.00301 D51 D52 D53 D54 D55 1 0.00748 0.01845 0.02292 -0.11306 -0.07423 D56 D57 D58 D59 D60 1 -0.05484 -0.01601 -0.04443 -0.00561 -0.03106 D61 D62 D63 D64 D65 1 0.00776 0.00080 0.00173 -0.17462 0.00172 D66 D67 D68 D69 D70 1 0.00265 -0.17370 0.21178 0.21271 0.03636 D71 D72 D73 D74 D75 1 -0.02022 -0.00501 0.01599 0.03121 -0.18109 D76 D77 D78 D79 D80 1 -0.16588 -0.01563 -0.02755 -0.01951 -0.03142 D81 D82 D83 D84 D85 1 0.15934 0.14742 -0.01239 -0.01193 0.01829 D86 D87 D88 D89 D90 1 0.01875 0.03247 0.04342 -0.03023 -0.04369 RFO step: Lambda0=3.292522719D-08 Lambda=-6.09832529D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.038 Iteration 1 RMS(Cart)= 0.03920333 RMS(Int)= 0.00068494 Iteration 2 RMS(Cart)= 0.00071146 RMS(Int)= 0.00029327 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 0.00000 0.00000 -0.00183 -0.00165 2.86663 R2 2.94239 -0.00018 0.00000 0.00366 0.00390 2.94629 R3 2.03977 -0.00050 0.00000 -0.00126 -0.00126 2.03851 R4 2.05034 0.00003 0.00000 0.00017 0.00017 2.05051 R5 4.27609 0.00111 0.00000 0.06069 0.06035 4.33644 R6 2.02933 0.00001 0.00000 -0.00015 -0.00015 2.02917 R7 2.58912 -0.00054 0.00000 -0.00482 -0.00499 2.58413 R8 4.72237 0.00005 0.00000 0.00685 0.00703 4.72940 R9 2.87116 0.00037 0.00000 0.00312 0.00313 2.87428 R10 4.26180 0.00075 0.00000 -0.04735 -0.04761 4.21419 R11 2.03022 -0.00017 0.00000 -0.00030 -0.00030 2.02992 R12 2.59272 -0.00095 0.00000 -0.00138 -0.00158 2.59114 R13 4.77252 -0.00003 0.00000 0.00090 0.00099 4.77351 R14 2.03868 -0.00035 0.00000 -0.00061 -0.00061 2.03807 R15 2.04938 0.00007 0.00000 -0.00003 -0.00003 2.04935 R16 2.59696 -0.00089 0.00000 -0.00174 -0.00153 2.59542 R17 2.80154 -0.00016 0.00000 -0.00331 -0.00331 2.79823 R18 2.00865 0.00001 0.00000 0.00130 0.00177 2.01041 R19 2.79774 0.00009 0.00000 0.00349 0.00353 2.80127 R20 2.00947 -0.00050 0.00000 -0.00151 -0.00115 2.00832 R21 2.02770 0.00007 0.00000 0.00004 0.00004 2.02774 R22 2.65456 -0.00603 0.00000 -0.02278 -0.02317 2.63140 R23 2.02737 0.00011 0.00000 0.00001 0.00001 2.02738 R24 2.63539 0.00054 0.00000 -0.00129 -0.00132 2.63407 R25 2.25083 0.00017 0.00000 -0.00037 -0.00037 2.25047 R26 2.63718 0.00027 0.00000 0.00322 0.00316 2.64034 R27 2.25106 0.00046 0.00000 0.00028 0.00028 2.25134 A1 1.96518 -0.00060 0.00000 -0.00553 -0.00574 1.95944 A2 1.94056 0.00024 0.00000 -0.00388 -0.00385 1.93671 A3 1.84842 0.00024 0.00000 0.00918 0.00929 1.85771 A4 1.94933 0.00036 0.00000 0.00226 0.00212 1.95145 A5 1.89647 0.00003 0.00000 0.00116 0.00141 1.89789 A6 1.85720 -0.00026 0.00000 -0.00249 -0.00252 1.85468 A7 1.70841 0.00102 0.00000 -0.01415 -0.01412 1.69429 A8 2.02596 -0.00011 0.00000 0.00775 0.00775 2.03371 A9 2.08682 -0.00034 0.00000 -0.00128 -0.00104 2.08578 A10 2.12925 0.00093 0.00000 -0.02135 -0.02207 2.10717 A11 1.71894 -0.00015 0.00000 0.00534 0.00546 1.72440 A12 1.65303 -0.00037 0.00000 -0.00364 -0.00395 1.64909 A13 2.09367 0.00025 0.00000 -0.00142 -0.00168 2.09199 A14 1.41343 -0.00034 0.00000 -0.01247 -0.01201 1.40141 A15 1.53467 -0.00001 0.00000 0.01993 0.02001 1.55467 A16 1.72408 0.00097 0.00000 0.03556 0.03559 1.75967 A17 2.01792 0.00000 0.00000 0.00366 0.00363 2.02156 A18 2.09137 -0.00022 0.00000 -0.00801 -0.00763 2.08375 A19 2.15423 0.00084 0.00000 0.03859 0.03765 2.19189 A20 1.73337 -0.00071 0.00000 -0.01593 -0.01592 1.71745 A21 1.63082 -0.00023 0.00000 -0.01430 -0.01447 1.61635 A22 2.09428 0.00021 0.00000 0.00225 0.00192 2.09621 A23 1.47709 -0.00071 0.00000 0.00311 0.00331 1.48040 A24 1.45768 -0.00002 0.00000 -0.03432 -0.03400 1.42368 A25 1.96896 -0.00067 0.00000 0.00309 0.00272 1.97169 A26 1.94244 0.00027 0.00000 -0.00387 -0.00402 1.93842 A27 1.89551 0.00010 0.00000 -0.00263 -0.00231 1.89320 A28 1.94324 0.00050 0.00000 0.00939 0.00957 1.95281 A29 1.85306 -0.00003 0.00000 -0.00864 -0.00859 1.84447 A30 1.85404 -0.00017 0.00000 0.00202 0.00198 1.85602 A31 1.87619 -0.00027 0.00000 -0.00778 -0.00884 1.86735 A32 1.70535 0.00088 0.00000 0.02893 0.02933 1.73468 A33 1.87916 0.00049 0.00000 0.00174 0.00173 1.88090 A34 2.20212 0.00048 0.00000 0.00351 0.00390 2.20602 A35 2.09727 -0.00102 0.00000 -0.00036 -0.00072 2.09655 A36 1.87180 -0.00047 0.00000 0.00145 0.00026 1.87207 A37 1.65315 0.00096 0.00000 -0.02069 -0.02010 1.63305 A38 1.88892 0.00025 0.00000 -0.00084 -0.00098 1.88794 A39 2.20425 0.00004 0.00000 -0.00371 -0.00308 2.20117 A40 2.09168 -0.00036 0.00000 0.00006 -0.00039 2.09129 A41 2.08800 0.00072 0.00000 0.00834 0.00839 2.09639 A42 2.07497 0.00076 0.00000 0.00198 0.00184 2.07681 A43 2.08917 -0.00135 0.00000 -0.00746 -0.00750 2.08167 A44 2.07559 0.00072 0.00000 0.00797 0.00791 2.08350 A45 2.09033 0.00096 0.00000 0.00640 0.00644 2.09677 A46 2.09181 -0.00165 0.00000 -0.01373 -0.01377 2.07804 A47 1.86059 -0.00051 0.00000 -0.00104 -0.00100 1.85960 A48 2.28826 0.00030 0.00000 -0.00136 -0.00138 2.28688 A49 2.13412 0.00021 0.00000 0.00244 0.00241 2.13654 A50 1.86563 -0.00048 0.00000 -0.00027 -0.00028 1.86534 A51 2.28750 0.00013 0.00000 0.00268 0.00267 2.29017 A52 2.12977 0.00035 0.00000 -0.00221 -0.00222 2.12755 A53 1.92269 0.00027 0.00000 -0.00003 0.00001 1.92271 D1 -1.13994 0.00009 0.00000 0.00288 0.00320 -1.13674 D2 -2.94660 -0.00026 0.00000 0.00235 0.00261 -2.94399 D3 0.60565 0.00018 0.00000 -0.01020 -0.01009 0.59556 D4 -1.27558 -0.00026 0.00000 -0.02049 -0.02000 -1.29558 D5 1.06267 0.00029 0.00000 -0.00155 -0.00148 1.06119 D6 -0.74399 -0.00006 0.00000 -0.00208 -0.00207 -0.74606 D7 2.80826 0.00039 0.00000 -0.01462 -0.01477 2.79349 D8 0.92703 -0.00006 0.00000 -0.02492 -0.02469 0.90235 D9 3.07298 0.00023 0.00000 -0.00126 -0.00117 3.07181 D10 1.26632 -0.00011 0.00000 -0.00179 -0.00176 1.26456 D11 -1.46462 0.00033 0.00000 -0.01434 -0.01447 -1.47908 D12 2.93734 -0.00011 0.00000 -0.02463 -0.02438 2.91296 D13 -0.05270 -0.00010 0.00000 0.01573 0.01565 -0.03705 D14 2.14625 0.00027 0.00000 0.02764 0.02740 2.17365 D15 -2.10197 0.00028 0.00000 0.02629 0.02614 -2.07583 D16 -2.25058 -0.00023 0.00000 0.02352 0.02364 -2.22695 D17 -0.05164 0.00014 0.00000 0.03542 0.03539 -0.01624 D18 1.98333 0.00014 0.00000 0.03408 0.03413 2.01746 D19 1.98921 -0.00015 0.00000 0.02453 0.02461 2.01382 D20 -2.09503 0.00022 0.00000 0.03644 0.03636 -2.05867 D21 -0.06006 0.00023 0.00000 0.03509 0.03510 -0.02496 D22 1.17695 0.00032 0.00000 0.06075 0.06061 1.23756 D23 -0.76620 -0.00049 0.00000 0.04963 0.04970 -0.71650 D24 -3.04684 0.00041 0.00000 0.06663 0.06648 -2.98037 D25 1.29319 -0.00039 0.00000 0.05551 0.05557 1.34876 D26 -0.93047 0.00056 0.00000 0.06535 0.06488 -0.86559 D27 -2.87362 -0.00024 0.00000 0.05423 0.05397 -2.81965 D28 -0.59826 -0.00072 0.00000 -0.00547 -0.00555 -0.60381 D29 2.78406 -0.00063 0.00000 -0.00652 -0.00635 2.77771 D30 1.17901 0.00018 0.00000 -0.02442 -0.02456 1.15445 D31 -1.72186 0.00027 0.00000 -0.02547 -0.02536 -1.74722 D32 2.97003 -0.00017 0.00000 -0.02067 -0.02091 2.94912 D33 0.06916 -0.00008 0.00000 -0.02172 -0.02171 0.04745 D34 1.60247 0.00028 0.00000 -0.01824 -0.01905 1.58342 D35 -1.29839 0.00036 0.00000 -0.01930 -0.01985 -1.31824 D36 1.19788 0.00034 0.00000 -0.00834 -0.00871 1.18916 D37 -1.00063 0.00009 0.00000 -0.01313 -0.01324 -1.01387 D38 -3.01117 0.00006 0.00000 -0.01535 -0.01548 -3.02665 D39 3.02727 0.00005 0.00000 -0.00646 -0.00656 3.02070 D40 0.82876 -0.00020 0.00000 -0.01124 -0.01109 0.81767 D41 -1.18178 -0.00023 0.00000 -0.01346 -0.01333 -1.19511 D42 -0.53213 0.00008 0.00000 -0.01102 -0.01108 -0.54321 D43 -2.73064 -0.00017 0.00000 -0.01581 -0.01560 -2.74625 D44 1.54201 -0.00020 0.00000 -0.01803 -0.01785 1.52416 D45 1.26309 0.00049 0.00000 -0.03730 -0.03807 1.22502 D46 -0.93542 0.00024 0.00000 -0.04208 -0.04259 -0.97802 D47 -2.94596 0.00021 0.00000 -0.04430 -0.04484 -2.99080 D48 -1.01808 -0.00047 0.00000 0.06787 0.06787 -0.95020 D49 0.91483 0.00005 0.00000 0.05976 0.05967 0.97450 D50 -3.07668 -0.00055 0.00000 0.05870 0.05892 -3.01777 D51 -1.14378 -0.00003 0.00000 0.05059 0.05072 -1.09307 D52 1.09195 -0.00059 0.00000 0.06235 0.06252 1.15446 D53 3.02485 -0.00007 0.00000 0.05424 0.05431 3.07916 D54 -2.79848 0.00064 0.00000 0.01098 0.01092 -2.78757 D55 0.60891 0.00032 0.00000 0.00015 0.00030 0.60922 D56 1.70154 -0.00031 0.00000 -0.02048 -0.02051 1.68103 D57 -1.17424 -0.00063 0.00000 -0.03131 -0.03113 -1.20537 D58 -0.09303 0.00061 0.00000 0.00639 0.00648 -0.08655 D59 -2.96882 0.00030 0.00000 -0.00443 -0.00414 -2.97296 D60 1.30256 -0.00028 0.00000 -0.01124 -0.01091 1.29165 D61 -1.57322 -0.00060 0.00000 -0.02207 -0.02153 -1.59475 D62 -0.09127 0.00017 0.00000 -0.06705 -0.06684 -0.15811 D63 -1.85620 -0.00081 0.00000 -0.04414 -0.04410 -1.90030 D64 1.75467 -0.00057 0.00000 -0.03428 -0.03432 1.72034 D65 1.73018 0.00126 0.00000 -0.03695 -0.03676 1.69341 D66 -0.03475 0.00027 0.00000 -0.01405 -0.01402 -0.04878 D67 -2.70707 0.00051 0.00000 -0.00419 -0.00425 -2.71132 D68 -1.89319 0.00086 0.00000 -0.02670 -0.02641 -1.91960 D69 2.62506 -0.00012 0.00000 -0.00379 -0.00367 2.62139 D70 -0.04726 0.00012 0.00000 0.00607 0.00611 -0.04115 D71 1.90249 0.00003 0.00000 0.01552 0.01486 1.91736 D72 -1.21312 -0.00019 0.00000 0.00653 0.00599 -1.20714 D73 -0.03824 -0.00016 0.00000 0.01207 0.01222 -0.02602 D74 3.12933 -0.00038 0.00000 0.00308 0.00334 3.13267 D75 -2.73243 -0.00025 0.00000 0.00132 0.00118 -2.73125 D76 0.43514 -0.00047 0.00000 -0.00767 -0.00770 0.42744 D77 -1.82251 -0.00023 0.00000 0.01770 0.01847 -1.80403 D78 1.29709 0.00012 0.00000 0.02005 0.02068 1.31777 D79 0.09562 -0.00032 0.00000 0.01121 0.01102 0.10664 D80 -3.06797 0.00003 0.00000 0.01356 0.01323 -3.05474 D81 2.80351 -0.00043 0.00000 0.00093 0.00113 2.80464 D82 -0.36008 -0.00008 0.00000 0.00328 0.00334 -0.35674 D83 -0.02718 0.00020 0.00000 0.00662 0.00662 -0.02056 D84 2.87347 0.00048 0.00000 0.01051 0.01022 2.88370 D85 -2.90279 -0.00043 0.00000 -0.00667 -0.00636 -2.90914 D86 -0.00213 -0.00015 0.00000 -0.00278 -0.00276 -0.00489 D87 -0.12146 0.00021 0.00000 -0.00339 -0.00313 -0.12458 D88 3.03974 -0.00010 0.00000 -0.00543 -0.00504 3.03469 D89 0.10104 -0.00003 0.00000 -0.00489 -0.00513 0.09591 D90 -3.06365 0.00016 0.00000 0.00319 0.00282 -3.06084 Item Value Threshold Converged? Maximum Force 0.006028 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.135117 0.001800 NO RMS Displacement 0.039275 0.001200 NO Predicted change in Energy=-5.024560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047683 -0.582722 0.259449 2 6 0 -0.159241 0.250561 1.522122 3 6 0 2.416177 0.026558 0.650950 4 6 0 1.428097 -0.733905 -0.220170 5 1 0 -0.528321 -1.540239 0.385188 6 1 0 -0.610832 -0.058100 -0.505431 7 1 0 1.698241 -1.773107 -0.321394 8 1 0 1.514143 -0.298479 -1.209653 9 6 0 0.967783 -1.187629 2.910388 10 6 0 2.291071 -1.143455 2.545298 11 1 0 3.455121 -0.137919 0.433189 12 1 0 -1.111737 0.244796 2.017848 13 6 0 2.017568 1.185064 1.266649 14 1 0 2.748547 1.894428 1.604105 15 6 0 0.705594 1.290966 1.721064 16 1 0 0.452671 2.078515 2.404282 17 6 0 2.631298 -2.425905 1.884252 18 6 0 0.409570 -2.472813 2.431485 19 8 0 1.438678 -3.136396 1.758592 20 8 0 3.670918 -2.848025 1.485209 21 8 0 -0.682729 -2.938629 2.527530 22 1 0 0.524513 -0.688641 3.738841 23 1 0 3.053275 -0.575090 3.020119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516954 0.000000 3 C 2.568093 2.727983 0.000000 4 C 1.559109 2.554290 1.521005 0.000000 5 H 1.078731 2.153092 3.345975 2.200956 0.000000 6 H 1.085084 2.100042 3.241476 2.166869 1.731112 7 H 2.191494 3.308175 2.167875 1.078501 2.347565 8 H 2.162951 3.250270 2.093121 1.084470 2.873524 9 C 2.902510 2.294745 2.945701 3.196584 2.956230 10 C 3.318026 2.999033 2.230053 2.925794 3.573861 11 H 3.535205 3.794774 1.074188 2.211538 4.223342 12 H 2.215618 1.073791 3.789751 3.523825 2.488434 13 C 2.899101 2.382658 1.371171 2.498109 3.832206 14 H 3.970300 3.341295 2.123185 3.461171 4.901078 15 C 2.492881 1.367465 2.381169 2.896637 3.364942 16 H 3.454395 2.119920 3.337672 3.968490 4.258458 17 C 3.635140 3.883518 2.753522 2.956205 3.607601 18 C 2.915349 2.926986 3.666555 3.330536 2.436527 19 O 3.313299 3.752431 3.490939 3.112487 2.881499 20 O 4.523503 4.926734 3.245550 3.522509 4.533647 21 O 3.331332 3.384644 4.681571 4.106855 2.562999 22 H 3.527718 2.502691 3.691202 4.061069 3.616720 23 H 4.151783 3.639499 2.526032 3.628484 4.549967 6 7 8 9 10 6 H 0.000000 7 H 2.882176 0.000000 8 H 2.251495 1.731307 0.000000 9 C 3.928827 3.364635 4.250157 0.000000 10 C 4.348101 2.994299 3.926481 1.373438 0.000000 11 H 4.173650 2.515922 2.547961 3.664050 2.612876 12 H 2.590287 4.176118 4.196088 2.678222 3.712755 13 C 3.405027 3.372629 2.930257 3.071417 2.670534 14 H 4.421305 4.273348 3.774895 3.791645 3.213077 15 C 2.917231 3.813860 3.430625 2.761642 3.019852 16 H 3.763321 4.880138 4.453914 3.345023 3.712236 17 C 4.672097 2.482260 3.917425 2.313777 1.482367 18 C 3.936690 3.119070 4.382429 1.480759 2.306553 19 O 4.336150 2.500454 4.107303 2.312158 2.305926 20 O 5.484498 2.882832 4.291171 3.477785 2.435841 21 O 4.183476 3.891507 5.075744 2.436550 3.473680 22 H 4.438517 4.363394 5.061539 1.063866 2.179938 23 H 5.111014 3.799615 4.509591 2.176355 1.062756 11 12 13 14 15 11 H 0.000000 12 H 4.849105 0.000000 13 C 2.124029 3.352754 0.000000 14 H 2.449639 4.218325 1.073035 0.000000 15 C 3.355628 2.117840 1.392475 2.133426 0.000000 16 H 4.220486 2.441154 2.131048 2.438282 1.072842 17 C 2.831810 4.600087 3.714457 4.330994 4.189283 18 C 4.326695 3.141794 4.162038 5.022765 3.841661 19 O 3.848844 4.243146 4.387726 5.200848 4.487801 20 O 2.915131 5.720406 4.364303 4.832780 5.097060 21 O 5.417753 3.252387 5.087856 5.998735 4.524081 22 H 4.451864 2.551556 3.442633 4.021900 2.832501 23 H 2.654206 4.361662 2.691745 2.862949 3.268229 16 17 18 19 20 16 H 0.000000 17 C 5.030571 0.000000 18 C 4.551613 2.288610 0.000000 19 O 5.346440 1.393891 1.397208 0.000000 20 O 5.955888 1.190895 3.416520 2.267332 0.000000 21 O 5.145489 3.414596 1.191356 2.265114 4.477598 22 H 3.073006 3.300928 2.214872 3.278504 4.431891 23 H 3.766168 2.212187 3.307116 3.280040 2.811345 21 22 23 21 O 0.000000 22 H 2.826155 0.000000 23 H 4.448223 2.631367 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.105168 0.934829 1.325685 2 6 0 -1.580769 1.251777 -0.079483 3 6 0 -1.158700 -1.417101 0.295802 4 6 0 -0.836467 -0.587409 1.529184 5 1 0 -0.245282 1.531902 1.585992 6 1 0 -1.901804 1.240870 1.995847 7 1 0 0.169159 -0.760200 1.878506 8 1 0 -1.496971 -0.951778 2.308314 9 6 0 0.344296 0.647408 -1.172516 10 6 0 0.431856 -0.721523 -1.103997 11 1 0 -0.882706 -2.454100 0.344183 12 1 0 -1.606829 2.289490 -0.354254 13 6 0 -2.163297 -1.011280 -0.544557 14 1 0 -2.622260 -1.713617 -1.213497 15 6 0 -2.367705 0.351706 -0.743233 16 1 0 -2.977471 0.672838 -1.565455 17 6 0 1.532098 -1.068354 -0.173091 18 6 0 1.341819 1.211499 -0.234754 19 8 0 1.969313 0.130005 0.388792 20 8 0 2.004730 -2.121168 0.120904 21 8 0 1.622665 2.339128 0.027747 22 1 0 0.014312 1.217833 -2.007702 23 1 0 0.148412 -1.406276 -1.865720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038557 0.9000418 0.6863823 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3519275772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603039284 A.U. after 14 cycles Convg = 0.8219D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212577 -0.000038831 0.000618518 2 6 0.000213244 -0.001408752 -0.000298704 3 6 0.000117892 0.001623466 -0.000488215 4 6 0.000169830 -0.000739023 -0.000193839 5 1 -0.000120020 -0.000201424 -0.000103574 6 1 0.000247917 0.000425820 0.000184078 7 1 0.000549772 -0.000172725 0.000637308 8 1 0.000050780 -0.000099136 -0.000092691 9 6 0.000331238 0.000543537 0.000644507 10 6 -0.001212217 -0.002270419 -0.000996859 11 1 -0.000012200 -0.000301062 0.000653168 12 1 -0.000200127 -0.000249183 -0.000573879 13 6 0.002701660 0.000628779 -0.001653597 14 1 0.000388855 0.000028450 -0.000418471 15 6 -0.003204538 0.002729773 0.001889925 16 1 -0.000385616 -0.000046354 0.000510418 17 6 0.000080086 -0.000505093 -0.000044099 18 6 -0.000295729 0.000460304 0.001082788 19 8 0.000469671 0.000065108 -0.000054901 20 8 0.000325202 -0.000049099 -0.000359235 21 8 -0.000430700 -0.000172671 0.000140354 22 1 -0.000555691 0.000011919 -0.000881989 23 1 0.000983268 -0.000263383 -0.000201009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204538 RMS 0.000881341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003640150 RMS 0.000460287 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 28 29 40 41 42 Eigenvalues --- -0.07956 -0.00348 0.00204 0.00767 0.01019 Eigenvalues --- 0.01279 0.01375 0.01565 0.01733 0.01953 Eigenvalues --- 0.02095 0.02427 0.02537 0.02921 0.03203 Eigenvalues --- 0.03554 0.03629 0.04008 0.04202 0.04409 Eigenvalues --- 0.04607 0.04981 0.05216 0.05462 0.06676 Eigenvalues --- 0.07185 0.07465 0.07768 0.08098 0.08479 Eigenvalues --- 0.09330 0.11739 0.12016 0.13139 0.13274 Eigenvalues --- 0.15550 0.16627 0.18920 0.19783 0.21769 Eigenvalues --- 0.22966 0.23280 0.25973 0.27152 0.27772 Eigenvalues --- 0.29775 0.31124 0.32126 0.33953 0.35223 Eigenvalues --- 0.35380 0.36590 0.36602 0.37104 0.37882 Eigenvalues --- 0.37906 0.38008 0.38167 0.38350 0.38597 Eigenvalues --- 0.63884 1.03221 1.043091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00103 0.00264 0.00136 -0.00318 0.50296 R6 R7 R8 R9 R10 1 -0.00004 -0.11065 0.16877 0.01134 0.47068 R11 R12 R13 R14 R15 1 0.00591 -0.12481 0.13963 0.00126 -0.00217 R16 R17 R18 R19 R20 1 -0.09662 -0.00485 -0.03180 0.02163 -0.05060 R21 R22 R23 R24 R25 1 -0.00180 0.15677 0.00104 -0.01109 -0.00331 R26 R27 A1 A2 A3 1 0.01082 -0.00246 0.00561 0.01338 -0.02285 A4 A5 A6 A7 A8 1 0.01335 -0.01123 -0.00128 -0.05422 -0.00622 A9 A10 A11 A12 A13 1 0.05711 -0.08211 -0.04284 0.00039 -0.01206 A14 A15 A16 A17 A18 1 -0.02142 -0.00304 -0.05363 -0.00607 0.04700 A19 A20 A21 A22 A23 1 -0.07495 -0.00688 -0.00183 -0.01447 0.01042 A24 A25 A26 A27 A28 1 -0.00445 -0.00423 0.00803 -0.01431 0.01835 A29 A30 A31 A32 A33 1 -0.00914 -0.00072 -0.04230 0.01000 0.01840 A34 A35 A36 A37 A38 1 0.03942 0.03447 -0.00459 -0.00333 0.00518 A39 A40 A41 A42 A43 1 0.06113 0.01418 0.02110 0.00499 -0.03438 A44 A45 A46 A47 A48 1 -0.01891 0.02113 -0.00325 0.00064 -0.01184 A49 A50 A51 A52 A53 1 0.01101 -0.00204 0.00321 -0.00137 -0.01869 D1 D2 D3 D4 D5 1 -0.05841 0.02164 -0.07769 -0.05475 -0.02590 D6 D7 D8 D9 D10 1 0.05415 -0.04518 -0.02224 -0.03348 0.04656 D11 D12 D13 D14 D15 1 -0.05277 -0.02982 0.00537 0.03325 0.02837 D16 D17 D18 D19 D20 1 -0.02740 0.00048 -0.00440 -0.02665 0.00123 D21 D22 D23 D24 D25 1 -0.00366 0.04837 0.03713 0.01914 0.00791 D26 D27 D28 D29 D30 1 -0.00112 -0.01235 0.09141 0.09681 0.03921 D31 D32 D33 D34 D35 1 0.04461 -0.01332 -0.00793 0.01171 0.01710 D36 D37 D38 D39 D40 1 0.04760 0.02512 0.02207 0.00805 -0.01444 D41 D42 D43 D44 D45 1 -0.01749 0.06863 0.04614 0.04309 0.04812 D46 D47 D48 D49 D50 1 0.02563 0.02258 -0.00950 -0.00600 0.01352 D51 D52 D53 D54 D55 1 0.01701 0.02962 0.03312 -0.11464 -0.07292 D56 D57 D58 D59 D60 1 -0.05998 -0.01826 -0.04851 -0.00679 -0.03509 D61 D62 D63 D64 D65 1 0.00663 -0.00592 -0.00236 -0.17802 -0.00493 D66 D67 D68 D69 D70 1 -0.00137 -0.17703 0.20698 0.21053 0.03488 D71 D72 D73 D74 D75 1 -0.01857 -0.00429 0.01801 0.03229 -0.18007 D76 D77 D78 D79 D80 1 -0.16579 -0.00962 -0.02070 -0.01481 -0.02589 D81 D82 D83 D84 D85 1 0.16323 0.15214 -0.01199 -0.01392 0.02121 D86 D87 D88 D89 D90 1 0.01928 0.02909 0.03930 -0.02895 -0.04155 RFO step: Lambda0=1.337016984D-05 Lambda=-3.64997225D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.069 Iteration 1 RMS(Cart)= 0.04374552 RMS(Int)= 0.00080870 Iteration 2 RMS(Cart)= 0.00093469 RMS(Int)= 0.00032209 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00032209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86663 -0.00036 0.00000 0.00334 0.00338 2.87001 R2 2.94629 0.00047 0.00000 -0.00009 0.00013 2.94642 R3 2.03851 0.00022 0.00000 -0.00002 -0.00002 2.03849 R4 2.05051 -0.00005 0.00000 -0.00004 -0.00004 2.05047 R5 4.33644 0.00030 0.00000 -0.02038 -0.02085 4.31559 R6 2.02917 -0.00009 0.00000 0.00010 0.00010 2.02927 R7 2.58413 0.00151 0.00000 -0.00516 -0.00538 2.57876 R8 4.72940 -0.00030 0.00000 0.01663 0.01692 4.74632 R9 2.87428 -0.00016 0.00000 -0.00170 -0.00158 2.87270 R10 4.21419 0.00062 0.00000 0.04251 0.04220 4.25639 R11 2.02992 -0.00010 0.00000 -0.00012 -0.00012 2.02980 R12 2.59114 0.00088 0.00000 -0.00633 -0.00646 2.58468 R13 4.77351 -0.00013 0.00000 0.00145 0.00161 4.77512 R14 2.03807 0.00024 0.00000 -0.00013 -0.00013 2.03794 R15 2.04935 0.00005 0.00000 0.00043 0.00043 2.04978 R16 2.59542 0.00075 0.00000 -0.00268 -0.00254 2.59288 R17 2.79823 -0.00031 0.00000 0.00173 0.00171 2.79994 R18 2.01041 -0.00014 0.00000 -0.00008 0.00032 2.01074 R19 2.80127 0.00046 0.00000 -0.00138 -0.00136 2.79991 R20 2.00832 0.00077 0.00000 -0.00369 -0.00330 2.00502 R21 2.02774 0.00015 0.00000 0.00012 0.00012 2.02787 R22 2.63140 0.00364 0.00000 -0.01666 -0.01702 2.61438 R23 2.02738 0.00038 0.00000 -0.00020 -0.00020 2.02718 R24 2.63407 -0.00016 0.00000 0.00200 0.00202 2.63610 R25 2.25047 0.00042 0.00000 -0.00015 -0.00015 2.25032 R26 2.64034 0.00054 0.00000 -0.00435 -0.00435 2.63599 R27 2.25134 0.00047 0.00000 -0.00044 -0.00044 2.25090 A1 1.95944 0.00033 0.00000 0.00392 0.00356 1.96300 A2 1.93671 -0.00013 0.00000 0.00352 0.00369 1.94039 A3 1.85771 -0.00017 0.00000 -0.00330 -0.00325 1.85446 A4 1.95145 -0.00010 0.00000 -0.00029 -0.00045 1.95100 A5 1.89789 -0.00011 0.00000 -0.00170 -0.00133 1.89656 A6 1.85468 0.00016 0.00000 -0.00284 -0.00290 1.85177 A7 1.69429 -0.00065 0.00000 0.02347 0.02348 1.71777 A8 2.03371 -0.00008 0.00000 0.00133 0.00121 2.03492 A9 2.08578 0.00048 0.00000 -0.00810 -0.00770 2.07807 A10 2.10717 -0.00065 0.00000 0.03236 0.03130 2.13848 A11 1.72440 0.00008 0.00000 -0.00282 -0.00272 1.72167 A12 1.64909 0.00064 0.00000 -0.01708 -0.01731 1.63178 A13 2.09199 -0.00043 0.00000 0.00549 0.00527 2.09726 A14 1.40141 0.00015 0.00000 0.01592 0.01627 1.41768 A15 1.55467 0.00036 0.00000 -0.03979 -0.03955 1.51512 A16 1.75967 -0.00094 0.00000 -0.00708 -0.00706 1.75260 A17 2.02156 0.00001 0.00000 0.00772 0.00768 2.02924 A18 2.08375 0.00030 0.00000 -0.00333 -0.00307 2.08068 A19 2.19189 -0.00076 0.00000 -0.00937 -0.01008 2.18181 A20 1.71745 0.00000 0.00000 -0.00167 -0.00148 1.71597 A21 1.61635 0.00072 0.00000 -0.00300 -0.00339 1.61297 A22 2.09621 -0.00023 0.00000 0.00047 0.00025 2.09646 A23 1.48040 -0.00024 0.00000 -0.02180 -0.02138 1.45902 A24 1.42368 0.00068 0.00000 0.01934 0.01933 1.44300 A25 1.97169 0.00025 0.00000 -0.00103 -0.00127 1.97041 A26 1.93842 0.00023 0.00000 0.00198 0.00188 1.94030 A27 1.89320 -0.00009 0.00000 -0.00057 -0.00031 1.89290 A28 1.95281 -0.00050 0.00000 0.00091 0.00095 1.95377 A29 1.84447 -0.00006 0.00000 0.00167 0.00178 1.84625 A30 1.85602 0.00015 0.00000 -0.00321 -0.00325 1.85277 A31 1.86735 0.00014 0.00000 0.01002 0.00887 1.87622 A32 1.73468 0.00015 0.00000 -0.03343 -0.03287 1.70181 A33 1.88090 -0.00015 0.00000 0.00394 0.00389 1.88479 A34 2.20602 0.00046 0.00000 -0.00611 -0.00552 2.20051 A35 2.09655 -0.00030 0.00000 0.00225 0.00181 2.09836 A36 1.87207 0.00012 0.00000 0.00016 -0.00107 1.87099 A37 1.63305 0.00036 0.00000 0.01225 0.01297 1.64603 A38 1.88794 0.00012 0.00000 -0.00303 -0.00325 1.88469 A39 2.20117 0.00035 0.00000 -0.00105 -0.00047 2.20069 A40 2.09129 -0.00040 0.00000 0.00976 0.00943 2.10072 A41 2.09639 -0.00029 0.00000 0.00697 0.00697 2.10336 A42 2.07681 -0.00029 0.00000 0.00576 0.00563 2.08244 A43 2.08167 0.00054 0.00000 -0.00779 -0.00795 2.07372 A44 2.08350 -0.00104 0.00000 0.00754 0.00739 2.09089 A45 2.09677 0.00007 0.00000 0.00584 0.00589 2.10266 A46 2.07804 0.00093 0.00000 -0.01184 -0.01183 2.06621 A47 1.85960 -0.00027 0.00000 0.00301 0.00297 1.86257 A48 2.28688 0.00013 0.00000 0.00029 0.00032 2.28721 A49 2.13654 0.00013 0.00000 -0.00333 -0.00332 2.13322 A50 1.86534 0.00005 0.00000 -0.00193 -0.00203 1.86331 A51 2.29017 -0.00009 0.00000 -0.00108 -0.00103 2.28915 A52 2.12755 0.00004 0.00000 0.00301 0.00306 2.13061 A53 1.92271 0.00026 0.00000 -0.00029 -0.00025 1.92245 D1 -1.13674 -0.00021 0.00000 -0.00720 -0.00678 -1.14352 D2 -2.94399 0.00007 0.00000 -0.01706 -0.01684 -2.96083 D3 0.59556 0.00025 0.00000 -0.01501 -0.01492 0.58064 D4 -1.29558 -0.00014 0.00000 0.02195 0.02276 -1.27283 D5 1.06119 -0.00019 0.00000 -0.00181 -0.00170 1.05949 D6 -0.74606 0.00010 0.00000 -0.01167 -0.01177 -0.75782 D7 2.79349 0.00027 0.00000 -0.00962 -0.00984 2.78364 D8 0.90235 -0.00011 0.00000 0.02734 0.02783 0.93018 D9 3.07181 -0.00016 0.00000 -0.00526 -0.00511 3.06669 D10 1.26456 0.00012 0.00000 -0.01511 -0.01518 1.24938 D11 -1.47908 0.00030 0.00000 -0.01307 -0.01325 -1.49234 D12 2.91296 -0.00008 0.00000 0.02389 0.02443 2.93739 D13 -0.03705 -0.00003 0.00000 0.01427 0.01435 -0.02270 D14 2.17365 -0.00032 0.00000 0.01629 0.01616 2.18981 D15 -2.07583 -0.00005 0.00000 0.01319 0.01310 -2.06272 D16 -2.22695 -0.00004 0.00000 0.00673 0.00697 -2.21997 D17 -0.01624 -0.00033 0.00000 0.00875 0.00878 -0.00746 D18 2.01746 -0.00006 0.00000 0.00565 0.00572 2.02319 D19 2.01382 -0.00011 0.00000 0.01145 0.01162 2.02543 D20 -2.05867 -0.00039 0.00000 0.01347 0.01342 -2.04524 D21 -0.02496 -0.00013 0.00000 0.01036 0.01037 -0.01460 D22 1.23756 -0.00044 0.00000 -0.06940 -0.06955 1.16800 D23 -0.71650 -0.00038 0.00000 -0.06347 -0.06336 -0.77986 D24 -2.98037 -0.00066 0.00000 -0.06296 -0.06311 -3.04348 D25 1.34876 -0.00060 0.00000 -0.05702 -0.05691 1.29185 D26 -0.86559 -0.00094 0.00000 -0.06173 -0.06201 -0.92760 D27 -2.81965 -0.00088 0.00000 -0.05580 -0.05581 -2.87546 D28 -0.60381 0.00015 0.00000 -0.00187 -0.00206 -0.60587 D29 2.77771 0.00021 0.00000 -0.00753 -0.00746 2.77025 D30 1.15445 -0.00014 0.00000 0.01384 0.01366 1.16811 D31 -1.74722 -0.00008 0.00000 0.00818 0.00826 -1.73895 D32 2.94912 0.00024 0.00000 0.00134 0.00101 2.95013 D33 0.04745 0.00030 0.00000 -0.00433 -0.00439 0.04306 D34 1.58342 -0.00020 0.00000 0.00707 0.00653 1.58995 D35 -1.31824 -0.00014 0.00000 0.00140 0.00113 -1.31711 D36 1.18916 0.00023 0.00000 -0.01225 -0.01267 1.17649 D37 -1.01387 0.00012 0.00000 -0.01484 -0.01498 -1.02885 D38 -3.02665 0.00023 0.00000 -0.01245 -0.01262 -3.03927 D39 3.02070 -0.00029 0.00000 -0.01557 -0.01583 3.00488 D40 0.81767 -0.00040 0.00000 -0.01816 -0.01813 0.79954 D41 -1.19511 -0.00029 0.00000 -0.01577 -0.01577 -1.21088 D42 -0.54321 -0.00014 0.00000 -0.00349 -0.00360 -0.54681 D43 -2.74625 -0.00025 0.00000 -0.00608 -0.00590 -2.75215 D44 1.52416 -0.00014 0.00000 -0.00369 -0.00354 1.52062 D45 1.22502 0.00054 0.00000 0.01452 0.01403 1.23904 D46 -0.97802 0.00043 0.00000 0.01192 0.01172 -0.96629 D47 -2.99080 0.00053 0.00000 0.01432 0.01408 -2.97671 D48 -0.95020 -0.00045 0.00000 -0.06259 -0.06245 -1.01266 D49 0.97450 -0.00017 0.00000 -0.06144 -0.06149 0.91301 D50 -3.01777 -0.00021 0.00000 -0.06830 -0.06820 -3.08596 D51 -1.09307 0.00007 0.00000 -0.06715 -0.06723 -1.16030 D52 1.15446 -0.00012 0.00000 -0.06794 -0.06758 1.08689 D53 3.07916 0.00016 0.00000 -0.06680 -0.06662 3.01255 D54 -2.78757 -0.00017 0.00000 0.01063 0.01052 -2.77705 D55 0.60922 -0.00010 0.00000 -0.01007 -0.00995 0.59927 D56 1.68103 0.00044 0.00000 0.02126 0.02127 1.70230 D57 -1.20537 0.00051 0.00000 0.00057 0.00081 -1.20457 D58 -0.08655 0.00005 0.00000 0.02494 0.02499 -0.06156 D59 -2.97296 0.00012 0.00000 0.00424 0.00452 -2.96843 D60 1.29165 0.00025 0.00000 0.01095 0.01157 1.30323 D61 -1.59475 0.00031 0.00000 -0.00974 -0.00889 -1.60364 D62 -0.15811 0.00047 0.00000 0.07197 0.07214 -0.08597 D63 -1.90030 -0.00002 0.00000 0.05936 0.05929 -1.84101 D64 1.72034 -0.00004 0.00000 0.04437 0.04422 1.76457 D65 1.69341 0.00064 0.00000 0.04012 0.04038 1.73380 D66 -0.04878 0.00015 0.00000 0.02752 0.02753 -0.02125 D67 -2.71132 0.00013 0.00000 0.01252 0.01246 -2.69886 D68 -1.91960 0.00052 0.00000 0.04143 0.04176 -1.87784 D69 2.62139 0.00003 0.00000 0.02882 0.02890 2.65030 D70 -0.04115 0.00002 0.00000 0.01383 0.01384 -0.02731 D71 1.91736 0.00005 0.00000 -0.02306 -0.02391 1.89345 D72 -1.20714 0.00011 0.00000 -0.02313 -0.02381 -1.23095 D73 -0.02602 -0.00011 0.00000 -0.02154 -0.02139 -0.04741 D74 3.13267 -0.00005 0.00000 -0.02161 -0.02129 3.11138 D75 -2.73125 -0.00025 0.00000 -0.02003 -0.02027 -2.75153 D76 0.42744 -0.00019 0.00000 -0.02010 -0.02018 0.40727 D77 -1.80403 -0.00041 0.00000 -0.02808 -0.02718 -1.83121 D78 1.31777 -0.00040 0.00000 -0.02944 -0.02870 1.28907 D79 0.10664 -0.00013 0.00000 -0.02394 -0.02413 0.08251 D80 -3.05474 -0.00011 0.00000 -0.02529 -0.02565 -3.08039 D81 2.80464 0.00012 0.00000 -0.01324 -0.01301 2.79164 D82 -0.35674 0.00013 0.00000 -0.01459 -0.01453 -0.37127 D83 -0.02056 -0.00008 0.00000 0.01539 0.01545 -0.00511 D84 2.88370 -0.00026 0.00000 0.02340 0.02311 2.90681 D85 -2.90914 0.00011 0.00000 -0.00729 -0.00684 -2.91598 D86 -0.00489 -0.00007 0.00000 0.00072 0.00083 -0.00406 D87 -0.12458 0.00005 0.00000 0.00987 0.01021 -0.11437 D88 3.03469 0.00004 0.00000 0.01103 0.01152 3.04622 D89 0.09591 0.00006 0.00000 0.00617 0.00583 0.10174 D90 -3.06084 0.00001 0.00000 0.00619 0.00570 -3.05514 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.199394 0.001800 NO RMS Displacement 0.043834 0.001200 NO Predicted change in Energy=-4.084561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016242 -0.607308 0.243994 2 6 0 -0.156480 0.213042 1.514403 3 6 0 2.429467 0.056418 0.649282 4 6 0 1.462810 -0.710665 -0.238451 5 1 0 -0.469672 -1.579676 0.355985 6 1 0 -0.594130 -0.091557 -0.515879 7 1 0 1.760619 -1.739559 -0.363754 8 1 0 1.536796 -0.253448 -1.219292 9 6 0 0.986393 -1.166234 2.931012 10 6 0 2.301346 -1.162219 2.539188 11 1 0 3.474813 -0.082725 0.445235 12 1 0 -1.113611 0.186502 2.000542 13 6 0 1.998654 1.189811 1.282185 14 1 0 2.703014 1.921011 1.629703 15 6 0 0.688917 1.264025 1.721584 16 1 0 0.422500 2.050922 2.400241 17 6 0 2.580482 -2.449506 1.860768 18 6 0 0.380722 -2.443760 2.487824 19 8 0 1.367068 -3.133177 1.782427 20 8 0 3.590584 -2.895570 1.414939 21 8 0 -0.716911 -2.882949 2.633045 22 1 0 0.577972 -0.638952 3.760073 23 1 0 3.087611 -0.614593 2.994858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518742 0.000000 3 C 2.566375 2.731315 0.000000 4 C 1.559176 2.558872 1.520168 0.000000 5 H 1.078722 2.157281 3.341831 2.200686 0.000000 6 H 1.085063 2.099134 3.243707 2.165932 1.729201 7 H 2.192848 3.318944 2.167749 1.078432 2.348996 8 H 2.162949 3.249290 2.093908 1.084699 2.875116 9 C 2.921941 2.283712 2.963719 3.237285 2.986943 10 C 3.308633 2.997071 2.252384 2.936379 3.552349 11 H 3.535980 3.796958 1.074126 2.215828 4.219928 12 H 2.218065 1.073842 3.794235 3.529297 2.497721 13 C 2.892625 2.377521 1.367752 2.492242 3.823681 14 H 3.963198 3.332740 2.124326 3.457430 4.893169 15 C 2.486445 1.364619 2.374376 2.887914 3.360629 16 H 3.450809 2.120785 3.327435 3.958699 4.261009 17 C 3.570802 3.834070 2.787501 2.946096 3.510615 18 C 2.926586 2.880057 3.718667 3.406920 2.452458 19 O 3.265017 3.686491 3.547707 3.156213 2.796733 20 O 4.429046 4.869687 3.263228 3.469140 4.397572 21 O 3.372987 3.339252 4.740769 4.208977 2.635271 22 H 3.566076 2.511643 3.686271 4.095885 3.683794 23 H 4.147434 3.660718 2.526883 3.619875 4.533134 6 7 8 9 10 6 H 0.000000 7 H 2.878175 0.000000 8 H 2.249854 1.729325 0.000000 9 C 3.941325 3.432727 4.284991 0.000000 10 C 4.343216 3.008784 3.941646 1.372094 0.000000 11 H 4.180923 2.517544 2.560413 3.680396 2.631914 12 H 2.584483 4.190561 4.193512 2.665649 3.710945 13 C 3.405505 3.368529 2.924671 3.048648 2.683976 14 H 4.418723 4.273377 3.768967 3.764475 3.239569 15 C 2.913770 3.810341 3.416194 2.730818 3.025733 16 H 3.758658 4.878317 4.433148 3.309046 3.724734 17 C 4.613733 2.474813 3.924121 2.309401 1.481648 18 C 3.937693 3.245229 4.458327 1.481663 2.309498 19 O 4.287185 2.589044 4.163167 2.309335 2.308731 20 O 5.394662 2.801586 4.258876 3.474319 2.435278 21 O 4.209830 4.052937 5.180152 2.436625 3.475571 22 H 4.467352 4.428989 5.085473 1.064037 2.175864 23 H 5.114104 3.782425 4.504944 2.173362 1.061011 11 12 13 14 15 11 H 0.000000 12 H 4.852329 0.000000 13 C 2.121056 3.347964 0.000000 14 H 2.452263 4.208643 1.073101 0.000000 15 C 3.347241 2.118486 1.383471 2.120533 0.000000 16 H 4.206081 2.448563 2.115615 2.410675 1.072735 17 C 2.899175 4.540308 3.730672 4.378336 4.169857 18 C 4.395459 3.064107 4.156213 5.018031 3.798654 19 O 3.941565 4.149892 4.397427 5.229999 4.449604 20 O 2.977553 5.654339 4.386594 4.902382 5.080938 21 O 5.495300 3.158949 5.078040 5.981690 4.472640 22 H 4.437255 2.576583 3.391555 3.950657 2.790890 23 H 2.633133 4.390978 2.715686 2.905314 3.302145 16 17 18 19 20 16 H 0.000000 17 C 5.020137 0.000000 18 C 4.495729 2.287395 0.000000 19 O 5.305543 1.394962 1.394904 0.000000 20 O 5.956120 1.190816 3.414444 2.266171 0.000000 21 O 5.069077 3.414248 1.191123 2.264759 4.476434 22 H 3.018069 3.300835 2.216947 3.279468 4.434840 23 H 3.815935 2.215908 3.306083 3.282305 2.819926 21 22 23 21 O 0.000000 22 H 2.825320 0.000000 23 H 4.444180 2.623821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.042140 0.866687 1.386921 2 6 0 -1.483270 1.312497 0.003723 3 6 0 -1.255778 -1.401802 0.205990 4 6 0 -0.895441 -0.681776 1.495420 5 1 0 -0.141724 1.376456 1.691924 6 1 0 -1.818310 1.190842 2.072373 7 1 0 0.085499 -0.956200 1.849629 8 1 0 -1.596943 -1.041788 2.240307 9 6 0 0.369434 0.663899 -1.163388 10 6 0 0.419016 -0.706898 -1.130202 11 1 0 -1.050723 -2.455770 0.176812 12 1 0 -1.440424 2.366334 -0.198083 13 6 0 -2.210069 -0.865319 -0.613924 14 1 0 -2.720666 -1.479609 -1.330501 15 6 0 -2.320078 0.509992 -0.715947 16 1 0 -2.911338 0.916546 -1.513371 17 6 0 1.488107 -1.103235 -0.184030 18 6 0 1.385317 1.181609 -0.217194 19 8 0 1.965815 0.071695 0.396704 20 8 0 1.912913 -2.175802 0.111236 21 8 0 1.707586 2.295565 0.054871 22 1 0 0.049835 1.259662 -1.985032 23 1 0 0.123684 -1.362067 -1.910763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998079 0.9026537 0.6892470 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6287908932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602960237 A.U. after 15 cycles Convg = 0.6895D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740613 -0.000659850 0.001283868 2 6 -0.000577097 -0.002804495 -0.001468280 3 6 0.000827314 -0.000039262 -0.000467469 4 6 0.000158512 -0.001035676 -0.000055307 5 1 0.000093940 -0.000691348 0.000270092 6 1 0.000245707 0.000477190 0.000300587 7 1 0.000899717 -0.000562533 0.000840563 8 1 0.000108816 0.000144637 0.000060694 9 6 -0.000219946 -0.000223739 0.001412735 10 6 -0.003331842 -0.003143168 -0.001757383 11 1 -0.000278485 -0.000667368 0.000098411 12 1 -0.000049837 -0.000304425 -0.000572175 13 6 0.009699855 0.003212094 -0.005149202 14 1 0.001392388 -0.000951640 -0.000216423 15 6 -0.009236919 0.007372203 0.004984871 16 1 -0.001669688 -0.000665458 0.001318931 17 6 0.000986905 -0.000363568 -0.000255477 18 6 -0.000303459 0.000931703 0.001256928 19 8 0.000748553 0.000641511 -0.000549891 20 8 0.000701792 -0.000313473 -0.000296900 21 8 -0.000691474 -0.000148388 0.000013106 22 1 -0.000986393 -0.000396604 -0.000975185 23 1 0.002222253 0.000191657 -0.000077093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009699855 RMS 0.002288737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011669910 RMS 0.001246768 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 27 28 29 30 32 33 34 36 37 39 40 41 42 43 Eigenvalues --- -0.07904 -0.01673 0.00334 0.00742 0.01031 Eigenvalues --- 0.01268 0.01403 0.01547 0.01757 0.01925 Eigenvalues --- 0.02089 0.02458 0.02570 0.02916 0.03264 Eigenvalues --- 0.03501 0.03960 0.04035 0.04255 0.04412 Eigenvalues --- 0.04611 0.04992 0.05234 0.05500 0.06931 Eigenvalues --- 0.07193 0.07497 0.07873 0.08122 0.08463 Eigenvalues --- 0.09471 0.11773 0.12023 0.13319 0.13437 Eigenvalues --- 0.15579 0.16628 0.19025 0.20205 0.22593 Eigenvalues --- 0.23007 0.23445 0.26752 0.27448 0.27812 Eigenvalues --- 0.29892 0.31181 0.32176 0.34120 0.35231 Eigenvalues --- 0.35523 0.36602 0.36899 0.37406 0.37888 Eigenvalues --- 0.37909 0.38087 0.38211 0.38352 0.39064 Eigenvalues --- 0.64050 1.03221 1.043161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00059 0.00283 0.00178 -0.00326 0.50818 R6 R7 R8 R9 R10 1 -0.00018 -0.10945 0.18361 0.01129 0.46020 R11 R12 R13 R14 R15 1 0.00573 -0.12533 0.13845 0.00180 -0.00206 R16 R17 R18 R19 R20 1 -0.09495 -0.00518 -0.03238 0.02133 -0.04942 R21 R22 R23 R24 R25 1 -0.00159 0.15682 0.00129 -0.01200 -0.00317 R26 R27 A1 A2 A3 1 0.01038 -0.00250 0.00505 0.01216 -0.01989 A4 A5 A6 A7 A8 1 0.01420 -0.01222 -0.00243 -0.05361 -0.00140 A9 A10 A11 A12 A13 1 0.05380 -0.07939 -0.04218 -0.00440 -0.01188 A14 A15 A16 A17 A18 1 -0.01724 -0.01174 -0.04602 -0.00330 0.04276 A19 A20 A21 A22 A23 1 -0.06873 -0.01130 -0.00580 -0.01340 0.00432 A24 A25 A26 A27 A28 1 -0.00539 -0.00064 0.00677 -0.01614 0.02013 A29 A30 A31 A32 A33 1 -0.01231 -0.00029 -0.04154 -0.00030 0.01815 A34 A35 A36 A37 A38 1 0.03574 0.04051 -0.00223 -0.01410 0.00456 A39 A40 A41 A42 A43 1 0.05617 0.01900 0.02138 0.00423 -0.03134 A44 A45 A46 A47 A48 1 -0.01449 0.01991 -0.00641 0.00105 -0.01174 A49 A50 A51 A52 A53 1 0.01044 -0.00166 0.00331 -0.00181 -0.01874 D1 D2 D3 D4 D5 1 -0.06388 0.01479 -0.08771 -0.05491 -0.03127 D6 D7 D8 D9 D10 1 0.04740 -0.05510 -0.02231 -0.03925 0.03943 D11 D12 D13 D14 D15 1 -0.06308 -0.03028 0.01969 0.05183 0.04565 D16 D17 D18 D19 D20 1 -0.01198 0.02015 0.01398 -0.00970 0.02244 D21 D22 D23 D24 D25 1 0.01626 0.03804 0.02960 0.01231 0.00387 D26 D27 D28 D29 D30 1 -0.00772 -0.01615 0.08830 0.09410 0.03321 D31 D32 D33 D34 D35 1 0.03900 -0.02111 -0.01531 0.00403 0.00983 D36 D37 D38 D39 D40 1 0.03639 0.01122 0.00859 -0.00349 -0.02866 D41 D42 D43 D44 D45 1 -0.03130 0.05894 0.03377 0.03113 0.03731 D46 D47 D48 D49 D50 1 0.01214 0.00950 -0.01493 -0.01555 0.00415 D51 D52 D53 D54 D55 1 0.00352 0.02049 0.01986 -0.10875 -0.07658 D56 D57 D58 D59 D60 1 -0.05953 -0.02737 -0.04077 -0.00861 -0.03561 D61 D62 D63 D64 D65 1 -0.00345 -0.00159 0.01331 -0.16731 -0.01178 D66 D67 D68 D69 D70 1 0.00311 -0.17750 0.20643 0.22133 0.04072 D71 D72 D73 D74 D75 1 -0.02721 -0.01644 0.01313 0.02390 -0.18891 D76 D77 D78 D79 D80 1 -0.17814 -0.01077 -0.02457 -0.01751 -0.03131 D81 D82 D83 D84 D85 1 0.16286 0.14906 -0.00275 -0.00487 0.02184 D86 D87 D88 D89 D90 1 0.01971 0.02844 0.04106 -0.02613 -0.03564 RFO step: Lambda0=5.451817189D-05 Lambda=-1.68746389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.028 Iteration 1 RMS(Cart)= 0.02266006 RMS(Int)= 0.00032336 Iteration 2 RMS(Cart)= 0.00036823 RMS(Int)= 0.00008010 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87001 -0.00038 0.00000 -0.00442 -0.00443 2.86558 R2 2.94642 0.00132 0.00000 0.00251 0.00245 2.94886 R3 2.03849 0.00061 0.00000 0.00013 0.00013 2.03862 R4 2.05047 -0.00011 0.00000 -0.00023 -0.00023 2.05024 R5 4.31559 0.00031 0.00000 0.01490 0.01483 4.33042 R6 2.02927 -0.00021 0.00000 -0.00018 -0.00018 2.02909 R7 2.57876 0.00417 0.00000 0.01308 0.01312 2.59187 R8 4.74632 -0.00035 0.00000 0.03007 0.03009 4.77641 R9 2.87270 -0.00022 0.00000 -0.00125 -0.00128 2.87142 R10 4.25639 0.00030 0.00000 -0.04704 -0.04704 4.20935 R11 2.02980 -0.00020 0.00000 -0.00070 -0.00070 2.02910 R12 2.58468 0.00261 0.00000 0.00975 0.00978 2.59445 R13 4.77512 0.00006 0.00000 -0.01230 -0.01228 4.76284 R14 2.03794 0.00069 0.00000 0.00148 0.00148 2.03942 R15 2.04978 0.00001 0.00000 0.00017 0.00017 2.04995 R16 2.59288 0.00201 0.00000 0.00487 0.00486 2.59775 R17 2.79994 -0.00065 0.00000 -0.00450 -0.00450 2.79544 R18 2.01074 0.00012 0.00000 0.00166 0.00167 2.01241 R19 2.79991 0.00044 0.00000 0.00166 0.00166 2.80157 R20 2.00502 0.00220 0.00000 0.00762 0.00762 2.01264 R21 2.02787 0.00020 0.00000 -0.00014 -0.00014 2.02772 R22 2.61438 0.01167 0.00000 0.02150 0.02157 2.63595 R23 2.02718 0.00076 0.00000 0.00062 0.00062 2.02779 R24 2.63610 -0.00039 0.00000 -0.00177 -0.00177 2.63432 R25 2.25032 0.00082 0.00000 0.00054 0.00054 2.25085 R26 2.63599 0.00092 0.00000 0.00351 0.00352 2.63950 R27 2.25090 0.00069 0.00000 0.00027 0.00027 2.25117 A1 1.96300 0.00095 0.00000 -0.00242 -0.00285 1.96015 A2 1.94039 -0.00038 0.00000 -0.00087 -0.00071 1.93969 A3 1.85446 -0.00039 0.00000 0.00596 0.00607 1.86053 A4 1.95100 -0.00046 0.00000 0.00121 0.00131 1.95231 A5 1.89656 -0.00014 0.00000 -0.00140 -0.00123 1.89533 A6 1.85177 0.00039 0.00000 -0.00225 -0.00232 1.84945 A7 1.71777 -0.00196 0.00000 -0.01155 -0.01155 1.70621 A8 2.03492 -0.00007 0.00000 -0.00169 -0.00163 2.03329 A9 2.07807 0.00140 0.00000 0.01251 0.01235 2.09043 A10 2.13848 -0.00192 0.00000 -0.01383 -0.01383 2.12464 A11 1.72167 0.00025 0.00000 0.00417 0.00417 1.72584 A12 1.63178 0.00144 0.00000 -0.00205 -0.00196 1.62982 A13 2.09726 -0.00123 0.00000 -0.00699 -0.00695 2.09032 A14 1.41768 0.00027 0.00000 0.00695 0.00694 1.42462 A15 1.51512 0.00082 0.00000 -0.00568 -0.00553 1.50959 A16 1.75260 -0.00216 0.00000 0.01540 0.01538 1.76798 A17 2.02924 -0.00007 0.00000 0.00166 0.00180 2.03104 A18 2.08068 0.00104 0.00000 -0.00107 -0.00124 2.07944 A19 2.18181 -0.00169 0.00000 0.01748 0.01738 2.19918 A20 1.71597 0.00034 0.00000 -0.01501 -0.01499 1.70099 A21 1.61297 0.00145 0.00000 0.00317 0.00311 1.61607 A22 2.09646 -0.00083 0.00000 -0.00210 -0.00207 2.09439 A23 1.45902 -0.00002 0.00000 -0.01913 -0.01913 1.43989 A24 1.44300 0.00098 0.00000 0.00447 0.00451 1.44751 A25 1.97041 0.00086 0.00000 0.00342 0.00293 1.97335 A26 1.94030 0.00006 0.00000 0.00326 0.00337 1.94368 A27 1.89290 -0.00009 0.00000 -0.00338 -0.00322 1.88968 A28 1.95377 -0.00093 0.00000 0.00204 0.00216 1.95593 A29 1.84625 -0.00029 0.00000 -0.00890 -0.00876 1.83750 A30 1.85277 0.00038 0.00000 0.00262 0.00255 1.85532 A31 1.87622 0.00036 0.00000 -0.00579 -0.00591 1.87031 A32 1.70181 -0.00029 0.00000 -0.00927 -0.00925 1.69256 A33 1.88479 -0.00053 0.00000 0.00081 0.00078 1.88557 A34 2.20051 0.00089 0.00000 0.00447 0.00450 2.20501 A35 2.09836 -0.00023 0.00000 -0.00318 -0.00319 2.09517 A36 1.87099 0.00057 0.00000 0.00807 0.00800 1.87899 A37 1.64603 -0.00033 0.00000 -0.01046 -0.01040 1.63563 A38 1.88469 0.00037 0.00000 -0.00024 -0.00024 1.88445 A39 2.20069 0.00060 0.00000 -0.00450 -0.00460 2.19610 A40 2.10072 -0.00081 0.00000 -0.00228 -0.00232 2.09840 A41 2.10336 -0.00113 0.00000 -0.00480 -0.00479 2.09857 A42 2.08244 -0.00115 0.00000 -0.00660 -0.00673 2.07571 A43 2.07372 0.00212 0.00000 0.01350 0.01358 2.08730 A44 2.09089 -0.00291 0.00000 -0.00738 -0.00748 2.08340 A45 2.10266 -0.00056 0.00000 -0.00874 -0.00867 2.09399 A46 2.06621 0.00333 0.00000 0.01494 0.01496 2.08118 A47 1.86257 -0.00062 0.00000 -0.00199 -0.00201 1.86056 A48 2.28721 0.00031 0.00000 0.00078 0.00078 2.28799 A49 2.13322 0.00031 0.00000 0.00117 0.00117 2.13440 A50 1.86331 0.00005 0.00000 -0.00163 -0.00164 1.86167 A51 2.28915 -0.00010 0.00000 0.00315 0.00315 2.29229 A52 2.13061 0.00005 0.00000 -0.00143 -0.00143 2.12918 A53 1.92245 0.00071 0.00000 0.00248 0.00247 1.92492 D1 -1.14352 -0.00030 0.00000 -0.02843 -0.02833 -1.17185 D2 -2.96083 0.00052 0.00000 -0.02637 -0.02632 -2.98715 D3 0.58064 0.00056 0.00000 -0.03464 -0.03463 0.54601 D4 -1.27283 -0.00029 0.00000 -0.02639 -0.02631 -1.29913 D5 1.05949 -0.00048 0.00000 -0.02940 -0.02937 1.03012 D6 -0.75782 0.00034 0.00000 -0.02734 -0.02736 -0.78518 D7 2.78364 0.00039 0.00000 -0.03561 -0.03567 2.74797 D8 0.93018 -0.00046 0.00000 -0.02735 -0.02735 0.90283 D9 3.06669 -0.00042 0.00000 -0.02913 -0.02905 3.03764 D10 1.24938 0.00040 0.00000 -0.02707 -0.02704 1.22234 D11 -1.49234 0.00045 0.00000 -0.03534 -0.03535 -1.52769 D12 2.93739 -0.00041 0.00000 -0.02709 -0.02703 2.91036 D13 -0.02270 0.00003 0.00000 0.05613 0.05616 0.03346 D14 2.18981 -0.00049 0.00000 0.06427 0.06423 2.25404 D15 -2.06272 -0.00006 0.00000 0.06727 0.06730 -1.99543 D16 -2.21997 0.00015 0.00000 0.05824 0.05832 -2.16166 D17 -0.00746 -0.00037 0.00000 0.06639 0.06639 0.05893 D18 2.02319 0.00007 0.00000 0.06938 0.06946 2.09264 D19 2.02543 0.00003 0.00000 0.06116 0.06116 2.08659 D20 -2.04524 -0.00049 0.00000 0.06930 0.06923 -1.97601 D21 -0.01460 -0.00006 0.00000 0.07230 0.07230 0.05770 D22 1.16800 -0.00063 0.00000 -0.00724 -0.00727 1.16073 D23 -0.77986 -0.00004 0.00000 -0.00295 -0.00301 -0.78287 D24 -3.04348 -0.00114 0.00000 -0.01088 -0.01086 -3.05434 D25 1.29185 -0.00055 0.00000 -0.00659 -0.00661 1.28524 D26 -0.92760 -0.00205 0.00000 -0.01780 -0.01773 -0.94533 D27 -2.87546 -0.00146 0.00000 -0.01351 -0.01347 -2.88893 D28 -0.60587 0.00061 0.00000 -0.00499 -0.00489 -0.61076 D29 2.77025 0.00085 0.00000 -0.00114 -0.00115 2.76910 D30 1.16811 -0.00058 0.00000 -0.01733 -0.01731 1.15080 D31 -1.73895 -0.00033 0.00000 -0.01349 -0.01357 -1.75252 D32 2.95013 0.00036 0.00000 -0.01501 -0.01491 2.93522 D33 0.04306 0.00061 0.00000 -0.01116 -0.01117 0.03190 D34 1.58995 -0.00068 0.00000 -0.02097 -0.02095 1.56901 D35 -1.31711 -0.00043 0.00000 -0.01712 -0.01720 -1.33431 D36 1.17649 0.00020 0.00000 -0.03176 -0.03191 1.14458 D37 -1.02885 0.00019 0.00000 -0.04063 -0.04069 -1.06954 D38 -3.03927 0.00038 0.00000 -0.03962 -0.03974 -3.07901 D39 3.00488 -0.00064 0.00000 -0.04004 -0.04011 2.96476 D40 0.79954 -0.00065 0.00000 -0.04891 -0.04890 0.75064 D41 -1.21088 -0.00046 0.00000 -0.04790 -0.04795 -1.25883 D42 -0.54681 -0.00050 0.00000 -0.04436 -0.04439 -0.59120 D43 -2.75215 -0.00051 0.00000 -0.05322 -0.05317 -2.80532 D44 1.52062 -0.00032 0.00000 -0.05222 -0.05222 1.46840 D45 1.23904 0.00053 0.00000 -0.02622 -0.02621 1.21283 D46 -0.96629 0.00052 0.00000 -0.03508 -0.03500 -1.00129 D47 -2.97671 0.00071 0.00000 -0.03408 -0.03405 -3.01076 D48 -1.01266 -0.00013 0.00000 -0.00467 -0.00461 -1.01727 D49 0.91301 0.00026 0.00000 -0.00710 -0.00709 0.90592 D50 -3.08596 0.00043 0.00000 -0.00618 -0.00614 -3.09210 D51 -1.16030 0.00082 0.00000 -0.00862 -0.00862 -1.16891 D52 1.08689 0.00095 0.00000 -0.00261 -0.00261 1.08428 D53 3.01255 0.00133 0.00000 -0.00504 -0.00509 3.00746 D54 -2.77705 -0.00084 0.00000 0.01208 0.01195 -2.76510 D55 0.59927 -0.00034 0.00000 0.00006 -0.00008 0.59919 D56 1.70230 0.00064 0.00000 -0.00743 -0.00748 1.69482 D57 -1.20457 0.00114 0.00000 -0.01946 -0.01951 -1.22408 D58 -0.06156 -0.00049 0.00000 0.00850 0.00844 -0.05312 D59 -2.96843 0.00001 0.00000 -0.00352 -0.00358 -2.97201 D60 1.30323 0.00029 0.00000 -0.01083 -0.01087 1.29236 D61 -1.60364 0.00080 0.00000 -0.02286 -0.02289 -1.62653 D62 -0.08597 0.00035 0.00000 0.01360 0.01363 -0.07233 D63 -1.84101 0.00036 0.00000 0.02224 0.02225 -1.81876 D64 1.76457 0.00025 0.00000 0.03835 0.03831 1.80288 D65 1.73380 -0.00003 0.00000 0.00107 0.00110 1.73490 D66 -0.02125 -0.00003 0.00000 0.00971 0.00971 -0.01153 D67 -2.69886 -0.00014 0.00000 0.02582 0.02578 -2.67307 D68 -1.87784 0.00012 0.00000 0.00460 0.00466 -1.87318 D69 2.65030 0.00013 0.00000 0.01324 0.01327 2.66357 D70 -0.02731 0.00001 0.00000 0.02936 0.02934 0.00203 D71 1.89345 0.00009 0.00000 -0.02150 -0.02157 1.87187 D72 -1.23095 0.00033 0.00000 -0.02808 -0.02815 -1.25909 D73 -0.04741 -0.00005 0.00000 -0.01173 -0.01171 -0.05912 D74 3.11138 0.00019 0.00000 -0.01831 -0.01828 3.09309 D75 -2.75153 -0.00056 0.00000 -0.01738 -0.01737 -2.76889 D76 0.40727 -0.00032 0.00000 -0.02395 -0.02394 0.38332 D77 -1.83121 -0.00046 0.00000 -0.00895 -0.00890 -1.84012 D78 1.28907 -0.00056 0.00000 -0.01145 -0.01142 1.27765 D79 0.08251 0.00011 0.00000 -0.00425 -0.00425 0.07826 D80 -3.08039 0.00000 0.00000 -0.00676 -0.00676 -3.08715 D81 2.79164 0.00063 0.00000 -0.02001 -0.02001 2.77162 D82 -0.37127 0.00052 0.00000 -0.02252 -0.02253 -0.39379 D83 -0.00511 -0.00024 0.00000 0.02138 0.02131 0.01620 D84 2.90681 -0.00098 0.00000 0.01452 0.01447 2.92128 D85 -2.91598 0.00068 0.00000 0.01197 0.01183 -2.90416 D86 -0.00406 -0.00006 0.00000 0.00512 0.00498 0.00092 D87 -0.11437 -0.00016 0.00000 -0.00350 -0.00348 -0.11786 D88 3.04622 -0.00007 0.00000 -0.00127 -0.00124 3.04497 D89 0.10174 0.00020 0.00000 0.00937 0.00936 0.11110 D90 -3.05514 -0.00001 0.00000 0.01527 0.01524 -3.03990 Item Value Threshold Converged? Maximum Force 0.011670 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.112447 0.001800 NO RMS Displacement 0.022671 0.001200 NO Predicted change in Energy=-1.226833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009530 -0.629659 0.250261 2 6 0 -0.159470 0.212640 1.502266 3 6 0 2.434949 0.045273 0.663485 4 6 0 1.469657 -0.701696 -0.241555 5 1 0 -0.435089 -1.611272 0.388548 6 1 0 -0.606843 -0.151061 -0.518670 7 1 0 1.778758 -1.721900 -0.409918 8 1 0 1.533390 -0.201748 -1.202156 9 6 0 0.987574 -1.158003 2.936447 10 6 0 2.301555 -1.159172 2.532509 11 1 0 3.480882 -0.106700 0.474067 12 1 0 -1.119298 0.189666 1.983033 13 6 0 2.010704 1.187873 1.295470 14 1 0 2.724431 1.908720 1.645265 15 6 0 0.682847 1.274201 1.713848 16 1 0 0.393672 2.063425 2.380905 17 6 0 2.565701 -2.442494 1.838828 18 6 0 0.372859 -2.430455 2.499104 19 8 0 1.347434 -3.116672 1.770913 20 8 0 3.567147 -2.889585 1.374140 21 8 0 -0.719783 -2.874730 2.666061 22 1 0 0.583257 -0.628354 3.767147 23 1 0 3.097919 -0.628464 2.999913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516399 0.000000 3 C 2.569391 2.731771 0.000000 4 C 1.560470 2.555577 1.519489 0.000000 5 H 1.078790 2.154760 3.325185 2.202821 0.000000 6 H 1.084939 2.101571 3.269333 2.166067 1.727646 7 H 2.196998 3.340002 2.169258 1.079215 2.356036 8 H 2.161765 3.217358 2.086730 1.084788 2.896897 9 C 2.913583 2.291560 2.951123 3.246586 2.953171 10 C 3.290920 2.999985 2.227495 2.932024 3.505736 11 H 3.536461 3.796226 1.073756 2.216114 4.195937 12 H 2.214809 1.073748 3.794039 3.527890 2.500781 13 C 2.911569 2.388200 1.372925 2.495125 3.826177 14 H 3.982958 3.348734 2.126059 3.456706 4.894104 15 C 2.499232 1.371560 2.383986 2.889089 3.366327 16 H 3.457589 2.122117 3.345039 3.959916 4.261424 17 C 3.527284 3.819629 2.754544 2.925694 3.434966 18 C 2.906266 2.874545 3.708227 3.420933 2.403807 19 O 3.215427 3.664321 3.522355 3.145962 2.711928 20 O 4.377555 4.850556 3.224949 3.434646 4.315481 21 O 3.373558 3.346674 4.742264 4.239099 2.620008 22 H 3.566495 2.527568 3.676310 4.106187 3.663071 23 H 4.149317 3.682524 2.520386 3.628182 4.501920 6 7 8 9 10 6 H 0.000000 7 H 2.858400 0.000000 8 H 2.247292 1.731678 0.000000 9 C 3.936233 3.484553 4.282567 0.000000 10 C 4.334139 3.041029 3.931216 1.374669 0.000000 11 H 4.206779 2.507495 2.571280 3.658571 2.595322 12 H 2.576281 4.216518 4.163579 2.676587 3.718000 13 C 3.454766 3.380670 2.897760 3.040186 2.668984 14 H 4.474673 4.277789 3.739046 3.753480 3.221488 15 C 2.945982 3.832496 3.377118 2.739202 3.035083 16 H 3.783189 4.902636 4.389567 3.322491 3.748084 17 C 4.568753 2.489055 3.915890 2.311963 1.482526 18 C 3.906713 3.307720 4.473622 1.479283 2.310226 19 O 4.225664 2.624396 4.167794 2.307456 2.306986 20 O 5.338955 2.782928 4.242397 3.477554 2.436775 21 O 4.192092 4.127150 5.213898 2.436253 3.476990 22 H 4.473519 4.480283 5.077275 1.064923 2.181432 23 H 5.131627 3.816115 4.504133 2.176693 1.065041 11 12 13 14 15 11 H 0.000000 12 H 4.850410 0.000000 13 C 2.124158 3.356498 0.000000 14 H 2.450682 4.224155 1.073025 0.000000 15 C 3.357521 2.120473 1.394883 2.139015 0.000000 16 H 4.228043 2.440974 2.135311 2.448987 1.073062 17 C 2.855883 4.530815 3.712523 4.358409 4.168283 18 C 4.377262 3.059067 4.150129 5.008730 3.799631 19 O 3.910671 4.130573 4.381219 5.212147 4.441250 20 O 2.926094 5.640506 4.365131 4.879284 5.076584 21 O 5.487478 3.164911 5.083190 5.982143 4.481932 22 H 4.417322 2.598252 3.383116 3.940019 2.801013 23 H 2.607450 4.414555 2.717764 2.900322 3.332667 16 17 18 19 20 16 H 0.000000 17 C 5.031388 0.000000 18 C 4.495482 2.290124 0.000000 19 O 5.302373 1.394024 1.396765 0.000000 20 O 5.967984 1.191100 3.417576 2.266302 0.000000 21 O 5.070155 3.415487 1.191268 2.265659 4.477393 22 H 3.033692 3.307507 2.213542 3.280341 4.443338 23 H 3.865539 2.218575 3.305137 3.281130 2.824178 21 22 23 21 O 0.000000 22 H 2.820728 0.000000 23 H 4.442073 2.629101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.993869 0.855453 1.402828 2 6 0 -1.461507 1.332631 0.041548 3 6 0 -1.258288 -1.388112 0.178791 4 6 0 -0.904126 -0.700184 1.486527 5 1 0 -0.064697 1.327000 1.682243 6 1 0 -1.730630 1.198641 2.121505 7 1 0 0.054773 -1.018853 1.865564 8 1 0 -1.643942 -1.045579 2.200767 9 6 0 0.372051 0.672804 -1.164245 10 6 0 0.401118 -0.701325 -1.138945 11 1 0 -1.053987 -2.440779 0.123063 12 1 0 -1.407840 2.389544 -0.140083 13 6 0 -2.216043 -0.830870 -0.631831 14 1 0 -2.728378 -1.434095 -1.356411 15 6 0 -2.323759 0.558534 -0.692259 16 1 0 -2.920120 1.004976 -1.464596 17 6 0 1.458507 -1.119030 -0.187456 18 6 0 1.396491 1.170022 -0.220012 19 8 0 1.951222 0.046562 0.397291 20 8 0 1.862120 -2.199618 0.109439 21 8 0 1.749471 2.275928 0.047381 22 1 0 0.056821 1.282405 -1.978540 23 1 0 0.112051 -1.345772 -1.936090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1973028 0.9084015 0.6922782 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1651833422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603021610 A.U. after 13 cycles Convg = 0.9890D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579091 -0.001056371 0.000592622 2 6 0.003327457 0.000995711 0.001358268 3 6 -0.000045135 0.002099532 0.004130818 4 6 -0.000490975 0.000003173 -0.000901944 5 1 0.000093838 -0.000250325 -0.000213715 6 1 0.000303648 0.000843942 0.000377582 7 1 0.000697001 -0.000131424 0.001231483 8 1 0.000009140 -0.000427981 -0.000296128 9 6 -0.001365945 0.000265964 0.000627112 10 6 -0.001660854 -0.000998069 -0.000661024 11 1 -0.000105909 -0.000240722 -0.000696508 12 1 -0.000316719 -0.000324197 -0.000620331 13 6 -0.000808811 0.001478089 -0.005110545 14 1 0.000117629 -0.000424349 0.000543228 15 6 -0.001592048 0.001291856 0.000268027 16 1 0.000121670 -0.000548250 0.000936306 17 6 -0.000087730 -0.001148749 0.000725510 18 6 0.000947500 0.000058545 0.002224483 19 8 0.000498442 -0.000045882 -0.000923501 20 8 0.000445908 0.000025618 -0.000123772 21 8 -0.000647681 0.000110121 -0.000433557 22 1 -0.000063123 -0.000550768 -0.001329470 23 1 0.000043607 -0.001025462 -0.001704947 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110545 RMS 0.001202948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001277568 RMS 0.000459649 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 27 28 29 32 33 41 42 43 44 Eigenvalues --- -0.07805 -0.00187 0.00266 0.00714 0.00963 Eigenvalues --- 0.01279 0.01371 0.01540 0.01752 0.01986 Eigenvalues --- 0.02142 0.02486 0.02585 0.02903 0.03263 Eigenvalues --- 0.03533 0.03954 0.04063 0.04226 0.04410 Eigenvalues --- 0.04609 0.04988 0.05242 0.05510 0.06914 Eigenvalues --- 0.07198 0.07509 0.07851 0.08139 0.08472 Eigenvalues --- 0.09538 0.11767 0.12011 0.13276 0.13482 Eigenvalues --- 0.15552 0.16635 0.19012 0.20222 0.22562 Eigenvalues --- 0.23019 0.23479 0.26823 0.27498 0.27806 Eigenvalues --- 0.29784 0.31165 0.32183 0.34159 0.35227 Eigenvalues --- 0.35528 0.36603 0.36923 0.37480 0.37889 Eigenvalues --- 0.37911 0.38107 0.38223 0.38353 0.39242 Eigenvalues --- 0.64116 1.03221 1.043171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00163 0.00366 0.00213 -0.00320 0.50026 R6 R7 R8 R9 R10 1 -0.00015 -0.10861 0.18073 0.01192 0.46860 R11 R12 R13 R14 R15 1 0.00565 -0.12548 0.14198 0.00183 -0.00213 R16 R17 R18 R19 R20 1 -0.09477 -0.00378 -0.03191 0.02008 -0.04836 R21 R22 R23 R24 R25 1 -0.00137 0.16284 0.00141 -0.01108 -0.00325 R26 R27 A1 A2 A3 1 0.00938 -0.00266 0.00518 0.01253 -0.02050 A4 A5 A6 A7 A8 1 0.01379 -0.01215 -0.00189 -0.05299 -0.00281 A9 A10 A11 A12 A13 1 0.05375 -0.07732 -0.04119 -0.00337 -0.01240 A14 A15 A16 A17 A18 1 -0.01647 -0.01185 -0.05334 -0.00412 0.04674 A19 A20 A21 A22 A23 1 -0.07543 -0.01004 -0.00513 -0.01426 0.00480 A24 A25 A26 A27 A28 1 -0.00506 -0.00021 0.00638 -0.01599 0.01848 A29 A30 A31 A32 A33 1 -0.01124 -0.00006 -0.03857 -0.00335 0.01768 A34 A35 A36 A37 A38 1 0.03613 0.03872 -0.00441 -0.01183 0.00514 A39 A40 A41 A42 A43 1 0.05823 0.02047 0.02078 0.00281 -0.02910 A44 A45 A46 A47 A48 1 -0.01497 0.01741 -0.00346 0.00087 -0.01090 A49 A50 A51 A52 A53 1 0.00975 -0.00173 0.00267 -0.00103 -0.01834 D1 D2 D3 D4 D5 1 -0.05838 0.01869 -0.08209 -0.04923 -0.02607 D6 D7 D8 D9 D10 1 0.05101 -0.04978 -0.01692 -0.03353 0.04355 D11 D12 D13 D14 D15 1 -0.05723 -0.02437 0.00846 0.03871 0.03261 D16 D17 D18 D19 D20 1 -0.02337 0.00688 0.00078 -0.02151 0.00873 D21 D22 D23 D24 D25 1 0.00264 0.03461 0.02658 0.00847 0.00043 D26 D27 D28 D29 D30 1 -0.01166 -0.01969 0.09044 0.09580 0.03590 D31 D32 D33 D34 D35 1 0.04126 -0.01647 -0.01111 0.00757 0.01293 D36 D37 D38 D39 D40 1 0.04497 0.02097 0.01843 0.00190 -0.02210 D41 D42 D43 D44 D45 1 -0.02464 0.06915 0.04515 0.04261 0.04670 D46 D47 D48 D49 D50 1 0.02270 0.02016 -0.02068 -0.02032 0.00053 D51 D52 D53 D54 D55 1 0.00089 0.01727 0.01763 -0.11131 -0.07956 D56 D57 D58 D59 D60 1 -0.05529 -0.02354 -0.03842 -0.00667 -0.03218 D61 D62 D63 D64 D65 1 -0.00043 0.00114 0.01411 -0.16841 -0.01142 D66 D67 D68 D69 D70 1 0.00156 -0.18096 0.20517 0.21815 0.03562 D71 D72 D73 D74 D75 1 -0.02374 -0.01370 0.01482 0.02486 -0.18531 D76 D77 D78 D79 D80 1 -0.17528 -0.00864 -0.02243 -0.01675 -0.03055 D81 D82 D83 D84 D85 1 0.16630 0.15251 -0.00483 -0.00726 0.02026 D86 D87 D88 D89 D90 1 0.01783 0.02884 0.04148 -0.02769 -0.03655 RFO step: Lambda0=1.197509714D-05 Lambda=-2.18939944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.147 Iteration 1 RMS(Cart)= 0.01888806 RMS(Int)= 0.00029185 Iteration 2 RMS(Cart)= 0.00032285 RMS(Int)= 0.00009662 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86558 -0.00024 0.00000 0.00091 0.00093 2.86651 R2 2.94886 -0.00097 0.00000 -0.00002 -0.00004 2.94882 R3 2.03862 0.00016 0.00000 0.00095 0.00095 2.03957 R4 2.05024 -0.00006 0.00000 0.00003 0.00003 2.05027 R5 4.33042 0.00001 0.00000 -0.02779 -0.02775 4.30267 R6 2.02909 0.00001 0.00000 0.00014 0.00014 2.02923 R7 2.59187 -0.00039 0.00000 0.00296 0.00296 2.59483 R8 4.77641 -0.00056 0.00000 -0.02905 -0.02906 4.74735 R9 2.87142 -0.00066 0.00000 -0.00371 -0.00375 2.86767 R10 4.20935 0.00089 0.00000 0.04726 0.04724 4.25659 R11 2.02910 0.00005 0.00000 -0.00063 -0.00063 2.02848 R12 2.59445 -0.00023 0.00000 0.00066 0.00063 2.59508 R13 4.76284 -0.00074 0.00000 0.02418 0.02418 4.78702 R14 2.03942 0.00013 0.00000 -0.00067 -0.00067 2.03876 R15 2.04995 0.00007 0.00000 0.00009 0.00009 2.05004 R16 2.59775 -0.00022 0.00000 -0.00057 -0.00049 2.59726 R17 2.79544 -0.00037 0.00000 0.00607 0.00609 2.80153 R18 2.01241 -0.00093 0.00000 0.00062 0.00065 2.01307 R19 2.80157 0.00060 0.00000 -0.00397 -0.00399 2.79758 R20 2.01264 -0.00048 0.00000 0.00279 0.00283 2.01546 R21 2.02772 -0.00003 0.00000 0.00069 0.00069 2.02841 R22 2.63595 0.00051 0.00000 0.01683 0.01679 2.65274 R23 2.02779 0.00015 0.00000 0.00014 0.00014 2.02793 R24 2.63432 -0.00035 0.00000 0.00459 0.00456 2.63888 R25 2.25085 0.00041 0.00000 -0.00010 -0.00010 2.25075 R26 2.63950 0.00076 0.00000 -0.00507 -0.00507 2.63443 R27 2.25117 0.00049 0.00000 -0.00012 -0.00012 2.25105 A1 1.96015 0.00032 0.00000 0.00433 0.00383 1.96398 A2 1.93969 -0.00008 0.00000 -0.00052 -0.00036 1.93933 A3 1.86053 -0.00028 0.00000 -0.00288 -0.00273 1.85779 A4 1.95231 -0.00001 0.00000 -0.00459 -0.00445 1.94786 A5 1.89533 -0.00024 0.00000 0.00118 0.00136 1.89669 A6 1.84945 0.00027 0.00000 0.00251 0.00242 1.85187 A7 1.70621 -0.00073 0.00000 0.01192 0.01184 1.71805 A8 2.03329 -0.00019 0.00000 -0.00223 -0.00220 2.03109 A9 2.09043 0.00020 0.00000 -0.00403 -0.00416 2.08626 A10 2.12464 -0.00085 0.00000 0.01519 0.01515 2.13979 A11 1.72584 -0.00029 0.00000 0.00446 0.00447 1.73031 A12 1.62982 0.00125 0.00000 -0.00051 -0.00042 1.62940 A13 2.09032 -0.00011 0.00000 0.00007 0.00003 2.09034 A14 1.42462 0.00002 0.00000 0.00295 0.00295 1.42757 A15 1.50959 0.00099 0.00000 -0.00200 -0.00194 1.50765 A16 1.76798 -0.00091 0.00000 -0.02269 -0.02270 1.74529 A17 2.03104 -0.00045 0.00000 0.00091 0.00077 2.03181 A18 2.07944 0.00003 0.00000 0.01589 0.01567 2.09511 A19 2.19918 -0.00099 0.00000 -0.02475 -0.02480 2.17439 A20 1.70099 0.00024 0.00000 -0.00349 -0.00350 1.69748 A21 1.61607 0.00103 0.00000 -0.00382 -0.00363 1.61244 A22 2.09439 0.00027 0.00000 -0.00439 -0.00455 2.08984 A23 1.43989 0.00012 0.00000 -0.00392 -0.00401 1.43588 A24 1.44751 0.00128 0.00000 -0.00345 -0.00320 1.44431 A25 1.97335 -0.00022 0.00000 -0.00039 -0.00096 1.97238 A26 1.94368 0.00057 0.00000 -0.00136 -0.00124 1.94244 A27 1.88968 -0.00008 0.00000 0.00282 0.00302 1.89270 A28 1.95593 -0.00059 0.00000 -0.00358 -0.00339 1.95254 A29 1.83750 0.00022 0.00000 0.00507 0.00521 1.84271 A30 1.85532 0.00011 0.00000 -0.00199 -0.00208 1.85324 A31 1.87031 -0.00041 0.00000 0.01539 0.01534 1.88565 A32 1.69256 0.00071 0.00000 0.00116 0.00117 1.69373 A33 1.88557 -0.00018 0.00000 0.00007 -0.00004 1.88553 A34 2.20501 0.00003 0.00000 0.00313 0.00311 2.20812 A35 2.09517 0.00009 0.00000 -0.01030 -0.01030 2.08487 A36 1.87899 0.00015 0.00000 -0.01463 -0.01471 1.86428 A37 1.63563 0.00070 0.00000 0.01785 0.01790 1.65353 A38 1.88445 0.00022 0.00000 0.00042 0.00045 1.88490 A39 2.19610 0.00046 0.00000 0.00621 0.00620 2.20229 A40 2.09840 -0.00072 0.00000 -0.00168 -0.00176 2.09664 A41 2.09857 -0.00024 0.00000 -0.00210 -0.00212 2.09645 A42 2.07571 0.00017 0.00000 -0.00229 -0.00244 2.07328 A43 2.08730 -0.00009 0.00000 0.00776 0.00780 2.09510 A44 2.08340 -0.00074 0.00000 -0.00296 -0.00302 2.08038 A45 2.09399 0.00008 0.00000 -0.00319 -0.00314 2.09085 A46 2.08118 0.00060 0.00000 0.00598 0.00601 2.08718 A47 1.86056 -0.00010 0.00000 0.00107 0.00103 1.86159 A48 2.28799 -0.00019 0.00000 0.00226 0.00228 2.29027 A49 2.13440 0.00028 0.00000 -0.00327 -0.00326 2.13114 A50 1.86167 0.00028 0.00000 -0.00058 -0.00057 1.86109 A51 2.29229 -0.00017 0.00000 -0.00291 -0.00291 2.28938 A52 2.12918 -0.00011 0.00000 0.00348 0.00348 2.13265 A53 1.92492 -0.00025 0.00000 0.00120 0.00115 1.92607 D1 -1.17185 -0.00080 0.00000 0.03265 0.03269 -1.13916 D2 -2.98715 -0.00002 0.00000 0.02160 0.02165 -2.96550 D3 0.54601 0.00027 0.00000 0.03829 0.03832 0.58432 D4 -1.29913 -0.00062 0.00000 0.03267 0.03277 -1.26637 D5 1.03012 -0.00063 0.00000 0.02949 0.02946 1.05958 D6 -0.78518 0.00015 0.00000 0.01844 0.01842 -0.76677 D7 2.74797 0.00044 0.00000 0.03513 0.03508 2.78305 D8 0.90283 -0.00045 0.00000 0.02951 0.02953 0.93236 D9 3.03764 -0.00051 0.00000 0.03057 0.03060 3.06824 D10 1.22234 0.00027 0.00000 0.01952 0.01956 1.24190 D11 -1.52769 0.00056 0.00000 0.03621 0.03622 -1.49146 D12 2.91036 -0.00032 0.00000 0.03059 0.03067 2.94103 D13 0.03346 0.00004 0.00000 -0.05854 -0.05856 -0.02510 D14 2.25404 -0.00047 0.00000 -0.06487 -0.06495 2.18909 D15 -1.99543 -0.00006 0.00000 -0.06636 -0.06636 -2.06178 D16 -2.16166 -0.00010 0.00000 -0.05762 -0.05755 -2.21921 D17 0.05893 -0.00060 0.00000 -0.06394 -0.06395 -0.00502 D18 2.09264 -0.00019 0.00000 -0.06543 -0.06535 2.02729 D19 2.08659 -0.00027 0.00000 -0.05876 -0.05878 2.02781 D20 -1.97601 -0.00078 0.00000 -0.06508 -0.06517 -2.04119 D21 0.05770 -0.00037 0.00000 -0.06657 -0.06657 -0.00887 D22 1.16073 -0.00004 0.00000 -0.01047 -0.01063 1.15010 D23 -0.78287 -0.00002 0.00000 -0.01486 -0.01499 -0.79785 D24 -3.05434 -0.00049 0.00000 -0.00873 -0.00877 -3.06311 D25 1.28524 -0.00047 0.00000 -0.01312 -0.01312 1.27212 D26 -0.94533 -0.00038 0.00000 -0.00804 -0.00810 -0.95343 D27 -2.88893 -0.00035 0.00000 -0.01243 -0.01245 -2.90139 D28 -0.61076 0.00020 0.00000 -0.00287 -0.00279 -0.61355 D29 2.76910 0.00037 0.00000 -0.00291 -0.00288 2.76623 D30 1.15080 0.00012 0.00000 0.01002 0.01002 1.16082 D31 -1.75252 0.00030 0.00000 0.00999 0.00993 -1.74259 D32 2.93522 0.00051 0.00000 0.01493 0.01499 2.95020 D33 0.03190 0.00069 0.00000 0.01489 0.01490 0.04680 D34 1.56901 -0.00012 0.00000 0.01269 0.01271 1.58171 D35 -1.33431 0.00006 0.00000 0.01265 0.01262 -1.32169 D36 1.14458 0.00037 0.00000 0.03803 0.03786 1.18244 D37 -1.06954 0.00027 0.00000 0.04321 0.04315 -1.02639 D38 -3.07901 0.00029 0.00000 0.04441 0.04429 -3.03472 D39 2.96476 -0.00002 0.00000 0.02150 0.02139 2.98615 D40 0.75064 -0.00012 0.00000 0.02668 0.02668 0.77732 D41 -1.25883 -0.00010 0.00000 0.02789 0.02782 -1.23101 D42 -0.59120 -0.00032 0.00000 0.05143 0.05149 -0.53971 D43 -2.80532 -0.00042 0.00000 0.05662 0.05678 -2.74854 D44 1.46840 -0.00040 0.00000 0.05782 0.05792 1.52632 D45 1.21283 0.00081 0.00000 0.04196 0.04180 1.25463 D46 -1.00129 0.00071 0.00000 0.04714 0.04709 -0.95420 D47 -3.01076 0.00074 0.00000 0.04835 0.04824 -2.96252 D48 -1.01727 -0.00074 0.00000 -0.01349 -0.01331 -1.03058 D49 0.90592 -0.00023 0.00000 -0.00928 -0.00927 0.89665 D50 -3.09210 -0.00011 0.00000 -0.00751 -0.00745 -3.09954 D51 -1.16891 0.00041 0.00000 -0.00330 -0.00340 -1.17231 D52 1.08428 -0.00059 0.00000 -0.00190 -0.00174 1.08253 D53 3.00746 -0.00008 0.00000 0.00230 0.00230 3.00976 D54 -2.76510 -0.00025 0.00000 -0.00129 -0.00144 -2.76654 D55 0.59919 0.00059 0.00000 -0.01940 -0.01955 0.57964 D56 1.69482 0.00020 0.00000 0.02426 0.02428 1.71910 D57 -1.22408 0.00104 0.00000 0.00615 0.00617 -1.21791 D58 -0.05312 -0.00073 0.00000 0.03126 0.03115 -0.02197 D59 -2.97201 0.00011 0.00000 0.01315 0.01304 -2.95897 D60 1.29236 0.00014 0.00000 0.02561 0.02562 1.31798 D61 -1.62653 0.00097 0.00000 0.00750 0.00751 -1.61903 D62 -0.07233 0.00027 0.00000 0.00508 0.00507 -0.06726 D63 -1.81876 -0.00065 0.00000 -0.00939 -0.00938 -1.82815 D64 1.80288 -0.00035 0.00000 -0.01921 -0.01922 1.78366 D65 1.73490 0.00083 0.00000 0.01271 0.01270 1.74760 D66 -0.01153 -0.00009 0.00000 -0.00176 -0.00175 -0.01328 D67 -2.67307 0.00021 0.00000 -0.01158 -0.01159 -2.68466 D68 -1.87318 0.00072 0.00000 -0.00618 -0.00623 -1.87941 D69 2.66357 -0.00020 0.00000 -0.02065 -0.02068 2.64289 D70 0.00203 0.00010 0.00000 -0.03047 -0.03052 -0.02849 D71 1.87187 -0.00029 0.00000 0.02844 0.02839 1.90027 D72 -1.25909 0.00013 0.00000 0.02958 0.02956 -1.22953 D73 -0.05912 -0.00008 0.00000 0.01132 0.01134 -0.04779 D74 3.09309 0.00034 0.00000 0.01246 0.01251 3.10560 D75 -2.76889 0.00003 0.00000 0.02480 0.02472 -2.74417 D76 0.38332 0.00045 0.00000 0.02595 0.02589 0.40922 D77 -1.84012 -0.00021 0.00000 0.00032 0.00034 -1.83977 D78 1.27765 -0.00038 0.00000 0.00323 0.00327 1.28092 D79 0.07826 0.00025 0.00000 -0.00865 -0.00865 0.06961 D80 -3.08715 0.00008 0.00000 -0.00574 -0.00573 -3.09288 D81 2.77162 0.00034 0.00000 0.00304 0.00303 2.77465 D82 -0.39379 0.00016 0.00000 0.00596 0.00595 -0.38784 D83 0.01620 -0.00045 0.00000 -0.00321 -0.00325 0.01295 D84 2.92128 -0.00070 0.00000 -0.00442 -0.00441 2.91687 D85 -2.90416 0.00040 0.00000 -0.01993 -0.02006 -2.92422 D86 0.00092 0.00016 0.00000 -0.02114 -0.02122 -0.02030 D87 -0.11786 -0.00026 0.00000 0.01597 0.01600 -0.10185 D88 3.04497 -0.00010 0.00000 0.01328 0.01332 3.05830 D89 0.11110 0.00025 0.00000 -0.01724 -0.01724 0.09386 D90 -3.03990 -0.00012 0.00000 -0.01830 -0.01833 -3.05822 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.092785 0.001800 NO RMS Displacement 0.018885 0.001200 NO Predicted change in Energy=-3.961454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011788 -0.613852 0.243641 2 6 0 -0.160308 0.205188 1.511741 3 6 0 2.430631 0.065021 0.647062 4 6 0 1.469873 -0.708832 -0.236634 5 1 0 -0.456010 -1.590870 0.357558 6 1 0 -0.592452 -0.106363 -0.519518 7 1 0 1.776408 -1.735750 -0.360818 8 1 0 1.542810 -0.250823 -1.217333 9 6 0 0.992649 -1.156691 2.926002 10 6 0 2.308557 -1.166103 2.529389 11 1 0 3.477009 -0.080873 0.457205 12 1 0 -1.121162 0.173690 1.990135 13 6 0 2.007411 1.200201 1.293658 14 1 0 2.722037 1.929000 1.625812 15 6 0 0.675021 1.273015 1.729550 16 1 0 0.381815 2.049322 2.409987 17 6 0 2.572329 -2.454738 1.850067 18 6 0 0.374021 -2.432855 2.494104 19 8 0 1.353146 -3.133064 1.790910 20 8 0 3.572528 -2.909160 1.389967 21 8 0 -0.725383 -2.863879 2.650636 22 1 0 0.585542 -0.632908 3.759495 23 1 0 3.108038 -0.628840 2.987295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516892 0.000000 3 C 2.566911 2.735010 0.000000 4 C 1.560450 2.559245 1.517506 0.000000 5 H 1.079293 2.155319 3.340432 2.200018 0.000000 6 H 1.084955 2.099958 3.244890 2.167066 1.729636 7 H 2.195831 3.320329 2.164858 1.078863 2.349627 8 H 2.164027 3.249061 2.089008 1.084833 2.875984 9 C 2.915240 2.276874 2.958706 3.229641 2.980609 10 C 3.303578 3.001890 2.252493 2.926324 3.541202 11 H 3.535730 3.797888 1.073424 2.214575 4.214103 12 H 2.213860 1.073823 3.798801 3.528570 2.494275 13 C 2.910411 2.395123 1.373257 2.505024 3.838594 14 H 3.981243 3.360424 2.125391 3.463348 4.908965 15 C 2.497979 1.373124 2.390229 2.902651 3.370969 16 H 3.455499 2.121692 3.353059 3.974404 4.262090 17 C 3.556279 3.828442 2.795797 2.935628 3.484922 18 C 2.919281 2.865277 3.725667 3.410290 2.441868 19 O 3.256303 3.675921 3.563300 3.162508 2.775951 20 O 4.407927 4.862926 3.271328 3.450859 4.362668 21 O 3.371270 3.321981 4.749020 4.218969 2.636536 22 H 3.566286 2.512190 3.684928 4.093513 3.684522 23 H 4.154657 3.681704 2.533182 3.617140 4.532489 6 7 8 9 10 6 H 0.000000 7 H 2.879512 0.000000 8 H 2.251035 1.730084 0.000000 9 C 3.935396 3.428232 4.276739 0.000000 10 C 4.339901 2.993490 3.932179 1.374411 0.000000 11 H 4.185111 2.509945 2.563998 3.663931 2.614757 12 H 2.579985 4.191522 4.191039 2.667200 3.721400 13 C 3.428412 3.377938 2.937074 3.041254 2.686468 14 H 4.441957 4.274495 3.771694 3.768656 3.250705 15 C 2.927026 3.825619 3.429178 2.726877 3.042611 16 H 3.765392 4.893774 4.449273 3.304226 3.750407 17 C 4.598438 2.457325 3.914854 2.310400 1.480417 18 C 3.927920 3.256260 4.461176 1.482508 2.312648 19 O 4.276020 2.600302 4.170468 2.307475 2.308050 20 O 5.371114 2.769149 4.240816 3.476539 2.436011 21 O 4.203741 4.074370 5.189792 2.437611 3.478784 22 H 4.469326 4.428477 5.082437 1.065268 2.183172 23 H 5.124875 3.769397 4.502414 2.181113 1.066536 11 12 13 14 15 11 H 0.000000 12 H 4.853644 0.000000 13 C 2.121444 3.365528 0.000000 14 H 2.444426 4.240757 1.073389 0.000000 15 C 3.361996 2.121955 1.403769 2.152057 0.000000 16 H 4.234539 2.439920 2.147035 2.471042 1.073134 17 C 2.897196 4.535430 3.739959 4.392022 4.184548 18 C 4.394237 3.046906 4.160304 5.029204 3.795869 19 O 3.950371 4.134793 4.410499 5.246485 4.458379 20 O 2.979660 5.647556 4.398376 4.918002 5.099162 21 O 5.496941 3.133644 5.081957 5.992216 4.463566 22 H 4.423850 2.587291 3.385609 3.959872 2.785898 23 H 2.614912 4.418656 2.724917 2.923214 3.334448 16 17 18 19 20 16 H 0.000000 17 C 5.039684 0.000000 18 C 4.482973 2.290812 0.000000 19 O 5.308847 1.396436 1.394080 0.000000 20 O 5.983948 1.191046 3.417080 2.266395 0.000000 21 O 5.042156 3.418071 1.191206 2.265363 4.479216 22 H 3.009490 3.303378 2.210377 3.273427 4.440504 23 H 3.864988 2.216794 3.312486 3.283614 2.822599 21 22 23 21 O 0.000000 22 H 2.815196 0.000000 23 H 4.450152 2.638048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.024204 0.848868 1.401399 2 6 0 -1.470266 1.318000 0.029574 3 6 0 -1.266266 -1.404324 0.195761 4 6 0 -0.889469 -0.703349 1.487846 5 1 0 -0.114618 1.344221 1.704964 6 1 0 -1.789587 1.170522 2.099866 7 1 0 0.091538 -0.992953 1.830921 8 1 0 -1.589767 -1.067733 2.231935 9 6 0 0.358989 0.664342 -1.158162 10 6 0 0.415542 -0.708643 -1.131370 11 1 0 -1.054498 -2.455346 0.143371 12 1 0 -1.422527 2.375314 -0.151815 13 6 0 -2.219282 -0.859489 -0.629314 14 1 0 -2.735914 -1.478567 -1.337832 15 6 0 -2.327326 0.537961 -0.706944 16 1 0 -2.913306 0.981461 -1.488962 17 6 0 1.486603 -1.104011 -0.188956 18 6 0 1.381109 1.184179 -0.218550 19 8 0 1.970486 0.073865 0.384191 20 8 0 1.911798 -2.175281 0.111346 21 8 0 1.703585 2.298691 0.051348 22 1 0 0.042562 1.269904 -1.975454 23 1 0 0.126583 -1.366217 -1.919785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970472 0.9030350 0.6885031 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9884241144 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603081019 A.U. after 14 cycles Convg = 0.4421D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760292 -0.001483866 0.000527730 2 6 0.004788509 0.003915568 0.000346723 3 6 0.000115105 0.003582148 0.006308485 4 6 -0.000832357 0.000224627 -0.000787093 5 1 0.000015959 -0.000190427 0.000098939 6 1 0.000279017 0.000647495 0.000389400 7 1 0.000702554 -0.000106104 0.000716461 8 1 -0.000220414 -0.000154776 -0.000193574 9 6 -0.000896080 -0.001367737 0.002587489 10 6 -0.002341679 0.000011646 0.001184143 11 1 0.000161015 -0.000204108 -0.001350900 12 1 -0.000050067 -0.000486504 -0.000155722 13 6 -0.006548881 0.000005404 -0.006176452 14 1 -0.000627945 -0.000918132 0.001549797 15 6 0.002737923 -0.001337116 -0.001837239 16 1 0.000924904 -0.000169464 0.000621353 17 6 -0.000459567 -0.001502963 0.000054574 18 6 0.001706962 0.000846990 0.001931243 19 8 0.000857355 0.000012284 -0.001935637 20 8 0.000447672 0.000153810 0.000095341 21 8 -0.000553786 -0.000021597 -0.000267586 22 1 0.000381437 0.000050564 -0.001709014 23 1 -0.001347927 -0.001507743 -0.001998462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006548881 RMS 0.001866425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005372144 RMS 0.000790043 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 27 28 29 30 32 33 34 36 37 39 40 41 42 43 44 45 Eigenvalues --- -0.07044 -0.01120 0.00231 0.00763 0.00969 Eigenvalues --- 0.01289 0.01365 0.01489 0.01829 0.01907 Eigenvalues --- 0.02158 0.02476 0.02603 0.02878 0.03278 Eigenvalues --- 0.03492 0.04008 0.04237 0.04275 0.04445 Eigenvalues --- 0.04686 0.05006 0.05362 0.05673 0.07048 Eigenvalues --- 0.07233 0.07629 0.07930 0.08431 0.08490 Eigenvalues --- 0.09697 0.11806 0.12078 0.13343 0.13724 Eigenvalues --- 0.15639 0.16819 0.19088 0.20331 0.22793 Eigenvalues --- 0.23067 0.23685 0.27005 0.27812 0.28160 Eigenvalues --- 0.30140 0.31222 0.32254 0.34533 0.35296 Eigenvalues --- 0.35612 0.36603 0.36990 0.37730 0.37892 Eigenvalues --- 0.37991 0.38164 0.38294 0.38367 0.41042 Eigenvalues --- 0.64742 1.03223 1.043281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00227 0.00571 0.00177 -0.00276 0.50769 R6 R7 R8 R9 R10 1 0.00028 -0.10523 0.18714 0.00702 0.46634 R11 R12 R13 R14 R15 1 0.00389 -0.11732 0.16238 0.00064 -0.00223 R16 R17 R18 R19 R20 1 -0.08731 0.00083 -0.02760 0.01943 -0.04282 R21 R22 R23 R24 R25 1 0.00132 0.17723 0.00091 -0.00629 -0.00370 R26 R27 A1 A2 A3 1 0.00061 -0.00299 0.00350 0.01324 -0.01585 A4 A5 A6 A7 A8 1 0.00964 -0.00991 -0.00305 -0.04292 0.00435 A9 A10 A11 A12 A13 1 0.04961 -0.06890 -0.03862 -0.01363 -0.01478 A14 A15 A16 A17 A18 1 -0.02043 -0.01444 -0.03456 0.00368 0.05049 A19 A20 A21 A22 A23 1 -0.05696 -0.02324 -0.01867 -0.02497 -0.00412 A24 A25 A26 A27 A28 1 -0.02560 0.00438 0.00141 -0.01671 0.02265 A29 A30 A31 A32 A33 1 -0.01409 -0.00042 -0.02907 -0.00781 0.02372 A34 A35 A36 A37 A38 1 0.04010 0.02909 -0.01551 -0.02124 -0.00466 A39 A40 A41 A42 A43 1 0.05859 0.03182 0.02340 -0.00864 -0.01736 A44 A45 A46 A47 A48 1 -0.00946 0.01307 -0.00707 0.00651 -0.01021 A49 A50 A51 A52 A53 1 0.00349 -0.00438 0.00220 0.00216 -0.01706 D1 D2 D3 D4 D5 1 -0.04131 0.02558 -0.07112 -0.03848 -0.01524 D6 D7 D8 D9 D10 1 0.05166 -0.04504 -0.01240 -0.02109 0.04581 D11 D12 D13 D14 D15 1 -0.05089 -0.01825 -0.00048 0.03484 0.02508 D16 D17 D18 D19 D20 1 -0.02862 0.00670 -0.00305 -0.02439 0.01093 D21 D22 D23 D24 D25 1 0.00118 0.04320 0.02823 0.02650 0.01153 D26 D27 D28 D29 D30 1 0.00195 -0.01302 0.07725 0.09457 0.02806 D31 D32 D33 D34 D35 1 0.04538 -0.02794 -0.01062 0.00181 0.01914 D36 D37 D38 D39 D40 1 0.04573 0.02153 0.01889 0.00088 -0.02332 D41 D42 D43 D44 D45 1 -0.02597 0.07557 0.05136 0.04872 0.03865 D46 D47 D48 D49 D50 1 0.01445 0.01181 0.00326 -0.01232 0.01402 D51 D52 D53 D54 D55 1 -0.00155 0.04546 0.02988 -0.10627 -0.08990 D56 D57 D58 D59 D60 1 -0.06352 -0.04714 -0.02209 -0.00571 -0.03613 D61 D62 D63 D64 D65 1 -0.01976 -0.01755 0.01388 -0.18107 -0.02860 D66 D67 D68 D69 D70 1 0.00283 -0.19213 0.17897 0.21040 0.01544 D71 D72 D73 D74 D75 1 -0.00911 -0.00669 0.01930 0.02172 -0.17479 D76 D77 D78 D79 D80 1 -0.17236 0.00203 -0.00940 -0.02345 -0.03488 D81 D82 D83 D84 D85 1 0.16690 0.15547 0.00718 -0.00732 0.01865 D86 D87 D88 D89 D90 1 0.00415 0.03775 0.04811 -0.03641 -0.03856 RFO step: Lambda0=1.093020933D-05 Lambda=-1.12128034D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.04058695 RMS(Int)= 0.00072269 Iteration 2 RMS(Cart)= 0.00083320 RMS(Int)= 0.00029314 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.00048 0.00000 0.00236 0.00241 2.86892 R2 2.94882 -0.00179 0.00000 -0.00066 -0.00047 2.94835 R3 2.03957 0.00018 0.00000 0.00057 0.00057 2.04014 R4 2.05027 -0.00012 0.00000 -0.00053 -0.00053 2.04974 R5 4.30267 0.00030 0.00000 -0.01641 -0.01658 4.28609 R6 2.02923 -0.00001 0.00000 0.00010 0.00010 2.02933 R7 2.59483 -0.00252 0.00000 -0.00499 -0.00515 2.58968 R8 4.74735 -0.00004 0.00000 0.02996 0.03014 4.77749 R9 2.86767 -0.00069 0.00000 -0.00442 -0.00432 2.86335 R10 4.25659 0.00097 0.00000 0.03268 0.03215 4.28874 R11 2.02848 0.00042 0.00000 0.00019 0.00019 2.02866 R12 2.59508 -0.00252 0.00000 -0.00813 -0.00833 2.58675 R13 4.78702 -0.00065 0.00000 0.01627 0.01649 4.80351 R14 2.03876 0.00022 0.00000 0.00005 0.00005 2.03881 R15 2.05004 0.00009 0.00000 0.00072 0.00072 2.05076 R16 2.59726 -0.00244 0.00000 -0.00113 -0.00094 2.59632 R17 2.80153 -0.00081 0.00000 0.00007 0.00012 2.80165 R18 2.01307 -0.00142 0.00000 -0.00016 0.00018 2.01325 R19 2.79758 0.00083 0.00000 -0.00109 -0.00113 2.79646 R20 2.01546 -0.00190 0.00000 -0.00279 -0.00238 2.01308 R21 2.02841 -0.00056 0.00000 -0.00088 -0.00088 2.02753 R22 2.65274 -0.00537 0.00000 -0.01633 -0.01670 2.63604 R23 2.02793 0.00002 0.00000 -0.00040 -0.00040 2.02753 R24 2.63888 -0.00079 0.00000 -0.00023 -0.00026 2.63862 R25 2.25075 0.00028 0.00000 0.00025 0.00025 2.25100 R26 2.63443 0.00129 0.00000 -0.00109 -0.00107 2.63336 R27 2.25105 0.00048 0.00000 -0.00025 -0.00025 2.25080 A1 1.96398 -0.00008 0.00000 0.00167 0.00138 1.96536 A2 1.93933 -0.00006 0.00000 0.00202 0.00209 1.94141 A3 1.85779 -0.00021 0.00000 -0.00198 -0.00186 1.85593 A4 1.94786 0.00039 0.00000 0.00039 0.00031 1.94816 A5 1.89669 -0.00027 0.00000 -0.00224 -0.00196 1.89473 A6 1.85187 0.00021 0.00000 -0.00024 -0.00029 1.85158 A7 1.71805 -0.00035 0.00000 0.01557 0.01563 1.73369 A8 2.03109 -0.00036 0.00000 -0.00395 -0.00396 2.02713 A9 2.08626 -0.00009 0.00000 -0.00239 -0.00214 2.08412 A10 2.13979 -0.00064 0.00000 0.01953 0.01875 2.15855 A11 1.73031 -0.00062 0.00000 -0.00269 -0.00252 1.72779 A12 1.62940 0.00115 0.00000 -0.00703 -0.00734 1.62206 A13 2.09034 0.00038 0.00000 0.00408 0.00388 2.09422 A14 1.42757 -0.00012 0.00000 0.01673 0.01704 1.44461 A15 1.50765 0.00103 0.00000 -0.02751 -0.02734 1.48031 A16 1.74529 -0.00044 0.00000 -0.01327 -0.01323 1.73205 A17 2.03181 -0.00062 0.00000 0.00392 0.00349 2.03530 A18 2.09511 -0.00049 0.00000 0.00542 0.00567 2.10078 A19 2.17439 -0.00086 0.00000 -0.01984 -0.02073 2.15366 A20 1.69748 0.00023 0.00000 -0.01951 -0.01940 1.67809 A21 1.61244 0.00080 0.00000 0.00201 0.00178 1.61422 A22 2.08984 0.00090 0.00000 0.00242 0.00211 2.09195 A23 1.43588 0.00038 0.00000 -0.03723 -0.03696 1.39893 A24 1.44431 0.00136 0.00000 0.02604 0.02608 1.47039 A25 1.97238 -0.00092 0.00000 -0.00505 -0.00528 1.96711 A26 1.94244 0.00092 0.00000 0.00723 0.00706 1.94950 A27 1.89270 -0.00012 0.00000 -0.00172 -0.00139 1.89131 A28 1.95254 -0.00031 0.00000 0.00123 0.00137 1.95391 A29 1.84271 0.00050 0.00000 0.00101 0.00102 1.84372 A30 1.85324 -0.00004 0.00000 -0.00313 -0.00317 1.85007 A31 1.88565 -0.00079 0.00000 0.00390 0.00282 1.88847 A32 1.69373 0.00057 0.00000 -0.03460 -0.03399 1.65974 A33 1.88553 -0.00014 0.00000 0.00155 0.00135 1.88688 A34 2.20812 -0.00055 0.00000 -0.00425 -0.00376 2.20437 A35 2.08487 0.00080 0.00000 0.00333 0.00312 2.08799 A36 1.86428 0.00011 0.00000 -0.00364 -0.00470 1.85958 A37 1.65353 0.00011 0.00000 0.00710 0.00757 1.66110 A38 1.88490 0.00076 0.00000 -0.00105 -0.00115 1.88375 A39 2.20229 -0.00011 0.00000 0.00137 0.00205 2.20434 A40 2.09664 -0.00058 0.00000 0.00192 0.00144 2.09807 A41 2.09645 -0.00015 0.00000 0.00024 0.00018 2.09663 A42 2.07328 0.00145 0.00000 0.00522 0.00499 2.07826 A43 2.09510 -0.00149 0.00000 -0.00016 -0.00028 2.09481 A44 2.08038 -0.00015 0.00000 -0.00009 -0.00022 2.08016 A45 2.09085 0.00069 0.00000 0.00260 0.00266 2.09351 A46 2.08718 -0.00057 0.00000 -0.00393 -0.00393 2.08325 A47 1.86159 -0.00030 0.00000 0.00190 0.00178 1.86337 A48 2.29027 -0.00028 0.00000 -0.00031 -0.00025 2.29003 A49 2.13114 0.00057 0.00000 -0.00169 -0.00164 2.12950 A50 1.86109 0.00042 0.00000 -0.00086 -0.00086 1.86024 A51 2.28938 -0.00020 0.00000 -0.00002 -0.00003 2.28935 A52 2.13265 -0.00023 0.00000 0.00082 0.00081 2.13346 A53 1.92607 -0.00079 0.00000 0.00026 0.00024 1.92631 D1 -1.13916 -0.00113 0.00000 -0.00762 -0.00721 -1.14636 D2 -2.96550 -0.00012 0.00000 -0.01200 -0.01177 -2.97727 D3 0.58432 -0.00002 0.00000 -0.00716 -0.00704 0.57728 D4 -1.26637 -0.00091 0.00000 0.01869 0.01918 -1.24719 D5 1.05958 -0.00072 0.00000 -0.00420 -0.00406 1.05551 D6 -0.76677 0.00029 0.00000 -0.00857 -0.00862 -0.77539 D7 2.78305 0.00039 0.00000 -0.00373 -0.00389 2.77916 D8 0.93236 -0.00050 0.00000 0.02212 0.02232 0.95469 D9 3.06824 -0.00062 0.00000 -0.00458 -0.00441 3.06384 D10 1.24190 0.00039 0.00000 -0.00895 -0.00897 1.23293 D11 -1.49146 0.00049 0.00000 -0.00411 -0.00424 -1.49570 D12 2.94103 -0.00040 0.00000 0.02174 0.02198 2.96301 D13 -0.02510 0.00019 0.00000 0.00936 0.00931 -0.01579 D14 2.18909 -0.00021 0.00000 0.01292 0.01270 2.20179 D15 -2.06178 0.00019 0.00000 0.01219 0.01202 -2.04976 D16 -2.21921 0.00002 0.00000 0.00504 0.00518 -2.21403 D17 -0.00502 -0.00038 0.00000 0.00859 0.00858 0.00356 D18 2.02729 0.00002 0.00000 0.00786 0.00789 2.03519 D19 2.02781 -0.00029 0.00000 0.00647 0.00656 2.03437 D20 -2.04119 -0.00069 0.00000 0.01003 0.00996 -2.03123 D21 -0.00887 -0.00029 0.00000 0.00929 0.00927 0.00040 D22 1.15010 0.00057 0.00000 -0.06184 -0.06200 1.08810 D23 -0.79785 0.00070 0.00000 -0.05073 -0.05079 -0.84864 D24 -3.06311 -0.00006 0.00000 -0.06254 -0.06264 -3.12575 D25 1.27212 0.00007 0.00000 -0.05143 -0.05143 1.22069 D26 -0.95343 0.00048 0.00000 -0.06036 -0.06067 -1.01411 D27 -2.90139 0.00061 0.00000 -0.04925 -0.04946 -2.95085 D28 -0.61355 0.00003 0.00000 -0.01133 -0.01147 -0.62502 D29 2.76623 0.00027 0.00000 -0.00406 -0.00394 2.76229 D30 1.16082 0.00028 0.00000 0.00220 0.00199 1.16280 D31 -1.74259 0.00052 0.00000 0.00947 0.00953 -1.73307 D32 2.95020 0.00031 0.00000 -0.00438 -0.00466 2.94555 D33 0.04680 0.00055 0.00000 0.00289 0.00288 0.04968 D34 1.58171 -0.00009 0.00000 -0.00673 -0.00737 1.57435 D35 -1.32169 0.00015 0.00000 0.00055 0.00017 -1.32152 D36 1.18244 0.00043 0.00000 -0.00147 -0.00183 1.18061 D37 -1.02639 0.00018 0.00000 -0.00820 -0.00825 -1.03464 D38 -3.03472 0.00009 0.00000 -0.00568 -0.00575 -3.04047 D39 2.98615 0.00027 0.00000 -0.03018 -0.03047 2.95568 D40 0.77732 0.00002 0.00000 -0.03692 -0.03688 0.74044 D41 -1.23101 -0.00007 0.00000 -0.03439 -0.03439 -1.26539 D42 -0.53971 -0.00013 0.00000 0.00282 0.00271 -0.53700 D43 -2.74854 -0.00037 0.00000 -0.00391 -0.00370 -2.75224 D44 1.52632 -0.00046 0.00000 -0.00139 -0.00121 1.52511 D45 1.25463 0.00076 0.00000 0.02966 0.02886 1.28350 D46 -0.95420 0.00052 0.00000 0.02292 0.02245 -0.93175 D47 -2.96252 0.00043 0.00000 0.02545 0.02495 -2.93758 D48 -1.03058 -0.00110 0.00000 -0.06644 -0.06642 -1.09700 D49 0.89665 -0.00023 0.00000 -0.06578 -0.06593 0.83072 D50 -3.09954 -0.00040 0.00000 -0.06206 -0.06209 3.12155 D51 -1.17231 0.00047 0.00000 -0.06141 -0.06161 -1.23392 D52 1.08253 -0.00149 0.00000 -0.06247 -0.06222 1.02031 D53 3.00976 -0.00062 0.00000 -0.06181 -0.06174 2.94803 D54 -2.76654 -0.00035 0.00000 0.01009 0.00995 -2.75659 D55 0.57964 0.00089 0.00000 -0.01912 -0.01901 0.56063 D56 1.71910 -0.00024 0.00000 0.02343 0.02337 1.74246 D57 -1.21791 0.00100 0.00000 -0.00577 -0.00559 -1.22350 D58 -0.02197 -0.00111 0.00000 0.04455 0.04454 0.02257 D59 -2.95897 0.00014 0.00000 0.01535 0.01558 -2.94339 D60 1.31798 -0.00005 0.00000 0.01596 0.01647 1.33445 D61 -1.61903 0.00119 0.00000 -0.01324 -0.01249 -1.63152 D62 -0.06726 0.00015 0.00000 0.06880 0.06870 0.00144 D63 -1.82815 -0.00030 0.00000 0.06269 0.06252 -1.76563 D64 1.78366 -0.00031 0.00000 0.05734 0.05709 1.84075 D65 1.74760 0.00040 0.00000 0.03194 0.03203 1.77963 D66 -0.01328 -0.00004 0.00000 0.02582 0.02584 0.01256 D67 -2.68466 -0.00006 0.00000 0.02048 0.02042 -2.66424 D68 -1.87941 0.00088 0.00000 0.03455 0.03472 -1.84469 D69 2.64289 0.00044 0.00000 0.02844 0.02853 2.67142 D70 -0.02849 0.00042 0.00000 0.02309 0.02311 -0.00538 D71 1.90027 -0.00090 0.00000 -0.02287 -0.02351 1.87675 D72 -1.22953 -0.00026 0.00000 -0.01681 -0.01733 -1.24686 D73 -0.04779 -0.00023 0.00000 -0.01370 -0.01356 -0.06135 D74 3.10560 0.00040 0.00000 -0.00763 -0.00738 3.09822 D75 -2.74417 -0.00026 0.00000 -0.01367 -0.01384 -2.75801 D76 0.40922 0.00038 0.00000 -0.00760 -0.00766 0.40156 D77 -1.83977 0.00002 0.00000 -0.02741 -0.02660 -1.86637 D78 1.28092 -0.00023 0.00000 -0.03256 -0.03192 1.24900 D79 0.06961 0.00034 0.00000 -0.02886 -0.02904 0.04057 D80 -3.09288 0.00008 0.00000 -0.03402 -0.03436 -3.12724 D81 2.77465 0.00047 0.00000 -0.02400 -0.02375 2.75090 D82 -0.38784 0.00021 0.00000 -0.02916 -0.02907 -0.41692 D83 0.01295 -0.00051 0.00000 0.02626 0.02626 0.03921 D84 2.91687 -0.00058 0.00000 0.01990 0.01967 2.93654 D85 -2.92422 0.00057 0.00000 -0.00297 -0.00272 -2.92694 D86 -0.02030 0.00050 0.00000 -0.00933 -0.00931 -0.02961 D87 -0.10185 -0.00038 0.00000 0.02026 0.02056 -0.08130 D88 3.05830 -0.00014 0.00000 0.02482 0.02526 3.08356 D89 0.09386 0.00042 0.00000 -0.00502 -0.00528 0.08858 D90 -3.05822 -0.00014 0.00000 -0.01042 -0.01079 -3.06901 Item Value Threshold Converged? Maximum Force 0.005372 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.164040 0.001800 NO RMS Displacement 0.040629 0.001200 NO Predicted change in Energy=-6.221593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019573 -0.640810 0.236085 2 6 0 -0.153373 0.173703 1.505528 3 6 0 2.436681 0.094990 0.650141 4 6 0 1.502977 -0.694937 -0.244344 5 1 0 -0.399341 -1.629735 0.345906 6 1 0 -0.572517 -0.146561 -0.526585 7 1 0 1.840489 -1.710223 -0.383221 8 1 0 1.563851 -0.223374 -1.219849 9 6 0 1.011115 -1.136569 2.944773 10 6 0 2.317287 -1.183748 2.521298 11 1 0 3.488902 -0.039970 0.485616 12 1 0 -1.118353 0.121056 1.973772 13 6 0 1.987097 1.207173 1.309435 14 1 0 2.682274 1.953173 1.643161 15 6 0 0.656639 1.256946 1.725663 16 1 0 0.345435 2.029930 2.401542 17 6 0 2.521938 -2.469375 1.817628 18 6 0 0.349014 -2.399310 2.538419 19 8 0 1.288250 -3.123235 1.806544 20 8 0 3.489120 -2.937123 1.303161 21 8 0 -0.755933 -2.801544 2.728033 22 1 0 0.638507 -0.591876 3.781118 23 1 0 3.143091 -0.678747 2.966090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518166 0.000000 3 C 2.560323 2.728785 0.000000 4 C 1.560201 2.561266 1.515220 0.000000 5 H 1.079593 2.158149 3.333205 2.200240 0.000000 6 H 1.084674 2.099461 3.240109 2.165191 1.729461 7 H 2.200663 3.330471 2.163811 1.078892 2.356892 8 H 2.163051 3.245645 2.088073 1.085213 2.878118 9 C 2.926760 2.268099 2.968892 3.256906 2.997783 10 C 3.285798 2.996435 2.269506 2.924177 3.508746 11 H 3.529804 3.788409 1.073522 2.214886 4.203011 12 H 2.212436 1.073877 3.793541 3.529484 2.496436 13 C 2.904870 2.384979 1.368848 2.503322 3.830341 14 H 3.974743 3.350575 2.121143 3.459176 4.900658 15 C 2.495230 1.370399 2.382318 2.899493 3.369235 16 H 3.453729 2.120668 3.344355 3.970582 4.263036 17 C 3.479476 3.773666 2.818912 2.904933 3.377103 18 C 2.915750 2.817738 3.761049 3.461255 2.441186 19 O 3.199737 3.610912 3.607373 3.185731 2.685510 20 O 4.295284 4.794366 3.275328 3.371489 4.212568 21 O 3.388213 3.272566 4.785429 4.286664 2.678585 22 H 3.598991 2.528140 3.675355 4.118528 3.735633 23 H 4.148581 3.704941 2.541910 3.605152 4.507611 6 7 8 9 10 6 H 0.000000 7 H 2.878921 0.000000 8 H 2.247350 1.728351 0.000000 9 C 3.941869 3.477425 4.299246 0.000000 10 C 4.326235 2.990107 3.935246 1.373915 0.000000 11 H 4.187008 2.502377 2.578385 3.659154 2.612453 12 H 2.573197 4.202826 4.184742 2.656896 3.715632 13 C 3.428583 3.376060 2.936473 3.019934 2.700767 14 H 4.439633 4.270281 3.766304 3.746128 3.277898 15 C 2.924598 3.827922 3.419125 2.709391 3.057413 16 H 3.762138 4.896819 4.435808 3.280998 3.772303 17 C 4.523986 2.425782 3.897270 2.308553 1.479821 18 C 3.913866 3.351913 4.509446 1.482570 2.313435 19 O 4.215036 2.663952 4.200501 2.306342 2.308983 20 O 5.256625 2.658412 4.175725 3.475255 2.435441 21 O 4.204178 4.196699 5.254915 2.437534 3.479178 22 H 4.496798 4.476291 5.099189 1.065364 2.180771 23 H 5.127157 3.738796 4.497049 2.180683 1.065278 11 12 13 14 15 11 H 0.000000 12 H 4.844310 0.000000 13 C 2.118835 3.356310 0.000000 14 H 2.441962 4.232107 1.072922 0.000000 15 C 3.352823 2.121886 1.394934 2.143534 0.000000 16 H 4.223345 2.443249 2.136511 2.458018 1.072924 17 C 2.934498 4.470619 3.749843 4.428891 4.168125 18 C 4.431634 2.970561 4.147341 5.018934 3.758112 19 O 4.011763 4.042911 4.414515 5.266870 4.426224 20 O 3.010295 5.570547 4.408096 4.968058 5.078550 21 O 5.538352 3.040041 5.060281 5.967038 4.412645 22 H 4.392002 2.619414 3.341331 3.901938 2.764664 23 H 2.584641 4.447953 2.763607 2.981526 3.386445 16 17 18 19 20 16 H 0.000000 17 C 5.032084 0.000000 18 C 4.431356 2.290426 0.000000 19 O 5.272384 1.396296 1.393512 0.000000 20 O 5.980035 1.191178 3.416925 2.265361 0.000000 21 O 4.966160 3.418130 1.191072 2.265239 4.479856 22 H 2.977077 3.305694 2.212448 3.275499 4.445948 23 H 3.934784 2.216110 3.309094 3.280321 2.825833 21 22 23 21 O 0.000000 22 H 2.817105 0.000000 23 H 4.445820 2.635291 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.952500 0.774733 1.450451 2 6 0 -1.377704 1.355799 0.113891 3 6 0 -1.350469 -1.372850 0.114499 4 6 0 -0.925537 -0.785226 1.444921 5 1 0 -0.008968 1.187759 1.773991 6 1 0 -1.689278 1.104729 2.174867 7 1 0 0.029491 -1.168813 1.768633 8 1 0 -1.651927 -1.142299 2.167794 9 6 0 0.376707 0.681070 -1.155381 10 6 0 0.399860 -0.692643 -1.159990 11 1 0 -1.188408 -2.425507 -0.020035 12 1 0 -1.266537 2.418119 0.002854 13 6 0 -2.256715 -0.716560 -0.674011 14 1 0 -2.819468 -1.256072 -1.411166 15 6 0 -2.286292 0.677946 -0.656159 16 1 0 -2.853372 1.201692 -1.401327 17 6 0 1.440129 -1.133979 -0.204513 18 6 0 1.414345 1.156297 -0.209083 19 8 0 1.966582 0.020096 0.379097 20 8 0 1.812574 -2.223020 0.102375 21 8 0 1.768260 2.256555 0.078717 22 1 0 0.069052 1.309395 -1.958846 23 1 0 0.109150 -1.325581 -1.966026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961190 0.9099990 0.6934739 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2862267927 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.602886129 A.U. after 14 cycles Convg = 0.8436D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592943 -0.002422209 0.000891865 2 6 0.001697848 0.002382158 -0.000578694 3 6 0.003257488 -0.001220996 0.007060959 4 6 -0.001481118 0.001186721 -0.001656542 5 1 0.000295652 -0.000068114 0.000008677 6 1 0.000038619 0.000702266 0.000511932 7 1 0.000682352 0.000127325 0.000868284 8 1 -0.000211653 -0.000027846 -0.000104781 9 6 -0.000289052 -0.002605486 0.002598880 10 6 -0.003834308 -0.000552065 0.001115479 11 1 -0.000054011 0.000685836 -0.002597041 12 1 0.000051596 -0.000359661 0.000035890 13 6 -0.000204838 0.003902422 -0.010272454 14 1 0.000007005 -0.001294369 0.002468613 15 6 -0.001881990 0.001037492 0.001930063 16 1 0.000246138 -0.000281055 0.000951552 17 6 -0.000161328 -0.001315852 0.000605238 18 6 0.001534889 0.000589157 0.001743029 19 8 0.000390574 0.000270681 -0.002118221 20 8 0.000844791 -0.000296850 0.000449719 21 8 -0.000629511 -0.000196528 0.000128227 22 1 -0.000141038 -0.000099679 -0.001906559 23 1 -0.000751048 -0.000143348 -0.002134115 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272454 RMS 0.002030101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001958699 RMS 0.000610812 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 36 37 41 43 44 45 46 Eigenvalues --- -0.06752 0.00086 0.00318 0.00773 0.01068 Eigenvalues --- 0.01147 0.01383 0.01454 0.01775 0.01947 Eigenvalues --- 0.02275 0.02408 0.02591 0.02948 0.03270 Eigenvalues --- 0.03557 0.04024 0.04195 0.04245 0.04463 Eigenvalues --- 0.04653 0.05005 0.05335 0.05683 0.07055 Eigenvalues --- 0.07221 0.07604 0.07935 0.08423 0.08452 Eigenvalues --- 0.09901 0.11808 0.12047 0.13366 0.13779 Eigenvalues --- 0.15654 0.16802 0.19060 0.20323 0.22810 Eigenvalues --- 0.23097 0.23708 0.27014 0.27819 0.28271 Eigenvalues --- 0.30114 0.31221 0.32260 0.34574 0.35302 Eigenvalues --- 0.35643 0.36604 0.36996 0.37748 0.37893 Eigenvalues --- 0.37990 0.38180 0.38303 0.38369 0.41629 Eigenvalues --- 0.64810 1.03224 1.043361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00354 0.00562 0.00218 -0.00278 0.49723 R6 R7 R8 R9 R10 1 0.00037 -0.10785 0.19424 0.00594 0.46975 R11 R12 R13 R14 R15 1 0.00388 -0.12214 0.16763 0.00086 -0.00207 R16 R17 R18 R19 R20 1 -0.08469 0.00203 -0.02673 0.01761 -0.04463 R21 R22 R23 R24 R25 1 0.00128 0.16240 0.00056 -0.00600 -0.00398 R26 R27 A1 A2 A3 1 -0.00103 -0.00336 0.00087 0.01405 -0.01499 A4 A5 A6 A7 A8 1 0.01158 -0.01040 -0.00360 -0.03980 0.00305 A9 A10 A11 A12 A13 1 0.04961 -0.06327 -0.04007 -0.01351 -0.01373 A14 A15 A16 A17 A18 1 -0.01909 -0.01856 -0.03698 0.00114 0.05340 A19 A20 A21 A22 A23 1 -0.06173 -0.02720 -0.01883 -0.02565 -0.01117 A24 A25 A26 A27 A28 1 -0.02121 0.00242 0.00286 -0.01754 0.02425 A29 A30 A31 A32 A33 1 -0.01349 -0.00153 -0.02756 -0.01722 0.02309 A34 A35 A36 A37 A38 1 0.03786 0.03163 -0.01862 -0.02787 -0.00517 A39 A40 A41 A42 A43 1 0.05903 0.03453 0.02393 -0.00872 -0.01673 A44 A45 A46 A47 A48 1 -0.00697 0.01446 -0.01130 0.00706 -0.00959 A49 A50 A51 A52 A53 1 0.00223 -0.00433 0.00207 0.00217 -0.01659 D1 D2 D3 D4 D5 1 -0.04254 0.02473 -0.06958 -0.03687 -0.01514 D6 D7 D8 D9 D10 1 0.05213 -0.04218 -0.00947 -0.02080 0.04647 D11 D12 D13 D14 D15 1 -0.04784 -0.01513 -0.00395 0.03326 0.02234 D16 D17 D18 D19 D20 1 -0.03276 0.00445 -0.00647 -0.02866 0.00855 D21 D22 D23 D24 D25 1 -0.00237 0.03430 0.02222 0.01582 0.00374 D26 D27 D28 D29 D30 1 -0.00737 -0.01945 0.07528 0.09442 0.02986 D31 D32 D33 D34 D35 1 0.04901 -0.02749 -0.00834 0.00330 0.02245 D36 D37 D38 D39 D40 1 0.04934 0.02344 0.02098 -0.00181 -0.02771 D41 D42 D43 D44 D45 1 -0.03018 0.08106 0.05516 0.05269 0.04742 D46 D47 D48 D49 D50 1 0.02152 0.01906 -0.01173 -0.03087 0.00145 D51 D52 D53 D54 D55 1 -0.01768 0.03333 0.01420 -0.10577 -0.09427 D56 D57 D58 D59 D60 1 -0.06014 -0.04863 -0.01419 -0.00268 -0.03397 D61 D62 D63 D64 D65 1 -0.02246 -0.01058 0.02959 -0.17452 -0.03177 D66 D67 D68 D69 D70 1 0.00840 -0.19571 0.17625 0.21642 0.01231 D71 D72 D73 D74 D75 1 -0.01288 -0.00679 0.01826 0.02436 -0.17568 D76 D77 D78 D79 D80 1 -0.16958 -0.00049 -0.01389 -0.03195 -0.04535 D81 D82 D83 D84 D85 1 0.16606 0.15266 0.01021 -0.00516 0.01753 D86 D87 D88 D89 D90 1 0.00216 0.04547 0.05759 -0.04115 -0.04657 RFO step: Lambda0=6.145813374D-05 Lambda=-1.40865854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01586006 RMS(Int)= 0.00024194 Iteration 2 RMS(Cart)= 0.00023071 RMS(Int)= 0.00016533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86892 -0.00005 0.00000 0.00186 0.00184 2.87076 R2 2.94835 -0.00049 0.00000 -0.00416 -0.00416 2.94420 R3 2.04014 -0.00005 0.00000 -0.00112 -0.00112 2.03902 R4 2.04974 -0.00006 0.00000 0.00039 0.00039 2.05013 R5 4.28609 0.00118 0.00000 -0.01138 -0.01138 4.27470 R6 2.02933 -0.00001 0.00000 0.00037 0.00037 2.02971 R7 2.58968 0.00030 0.00000 -0.00134 -0.00147 2.58821 R8 4.77749 -0.00027 0.00000 -0.02983 -0.02985 4.74765 R9 2.86335 0.00005 0.00000 0.00839 0.00841 2.87176 R10 4.28874 0.00182 0.00000 -0.01722 -0.01721 4.27153 R11 2.02866 0.00026 0.00000 0.00119 0.00119 2.02985 R12 2.58675 -0.00007 0.00000 0.00135 0.00143 2.58818 R13 4.80351 -0.00080 0.00000 -0.06035 -0.06032 4.74320 R14 2.03881 -0.00002 0.00000 0.00005 0.00005 2.03886 R15 2.05076 0.00007 0.00000 -0.00072 -0.00072 2.05003 R16 2.59632 -0.00113 0.00000 -0.00267 -0.00257 2.59375 R17 2.80165 -0.00055 0.00000 -0.00271 -0.00271 2.79894 R18 2.01325 -0.00121 0.00000 -0.00351 -0.00350 2.00974 R19 2.79646 0.00086 0.00000 0.00368 0.00373 2.80018 R20 2.01308 -0.00054 0.00000 -0.00413 -0.00415 2.00894 R21 2.02753 -0.00013 0.00000 -0.00015 -0.00015 2.02738 R22 2.63604 0.00165 0.00000 0.00021 0.00017 2.63621 R23 2.02753 0.00033 0.00000 -0.00016 -0.00016 2.02737 R24 2.63862 -0.00067 0.00000 -0.00189 -0.00192 2.63670 R25 2.25100 0.00061 0.00000 0.00000 0.00000 2.25100 R26 2.63336 0.00088 0.00000 0.00495 0.00488 2.63824 R27 2.25080 0.00067 0.00000 0.00021 0.00021 2.25101 A1 1.96536 0.00039 0.00000 -0.00001 -0.00014 1.96521 A2 1.94141 -0.00009 0.00000 0.00188 0.00193 1.94334 A3 1.85593 -0.00048 0.00000 -0.00648 -0.00645 1.84948 A4 1.94816 -0.00006 0.00000 0.00164 0.00168 1.94984 A5 1.89473 -0.00008 0.00000 0.00006 0.00010 1.89482 A6 1.85158 0.00029 0.00000 0.00259 0.00257 1.85415 A7 1.73369 -0.00078 0.00000 -0.01752 -0.01755 1.71614 A8 2.02713 0.00006 0.00000 -0.00451 -0.00457 2.02256 A9 2.08412 0.00009 0.00000 0.00545 0.00544 2.08956 A10 2.15855 -0.00099 0.00000 -0.01633 -0.01639 2.14216 A11 1.72779 -0.00052 0.00000 -0.00455 -0.00460 1.72319 A12 1.62206 0.00128 0.00000 0.01831 0.01833 1.64039 A13 2.09422 -0.00015 0.00000 0.00054 0.00059 2.09481 A14 1.44461 -0.00014 0.00000 -0.00561 -0.00572 1.43889 A15 1.48031 0.00103 0.00000 0.01746 0.01757 1.49789 A16 1.73205 -0.00099 0.00000 -0.01365 -0.01355 1.71850 A17 2.03530 -0.00029 0.00000 -0.01217 -0.01239 2.02291 A18 2.10078 -0.00042 0.00000 -0.01226 -0.01239 2.08839 A19 2.15366 -0.00104 0.00000 -0.00806 -0.00804 2.14562 A20 1.67809 0.00093 0.00000 0.04188 0.04178 1.71986 A21 1.61422 0.00107 0.00000 0.02585 0.02576 1.63998 A22 2.09195 0.00037 0.00000 0.00558 0.00424 2.09619 A23 1.39893 0.00089 0.00000 0.03931 0.03935 1.43828 A24 1.47039 0.00125 0.00000 0.02396 0.02401 1.49440 A25 1.96711 0.00001 0.00000 -0.00070 -0.00082 1.96628 A26 1.94950 0.00023 0.00000 -0.00167 -0.00172 1.94778 A27 1.89131 0.00008 0.00000 0.00389 0.00394 1.89525 A28 1.95391 -0.00062 0.00000 -0.01031 -0.01030 1.94361 A29 1.84372 0.00016 0.00000 0.00597 0.00601 1.84973 A30 1.85007 0.00018 0.00000 0.00419 0.00420 1.85428 A31 1.88847 -0.00051 0.00000 -0.01351 -0.01354 1.87493 A32 1.65974 0.00088 0.00000 0.02677 0.02680 1.68654 A33 1.88688 -0.00021 0.00000 -0.00176 -0.00169 1.88519 A34 2.20437 -0.00005 0.00000 0.00283 0.00279 2.20715 A35 2.08799 0.00038 0.00000 -0.00106 -0.00109 2.08689 A36 1.85958 0.00070 0.00000 0.01558 0.01550 1.87509 A37 1.66110 0.00061 0.00000 0.02381 0.02370 1.68480 A38 1.88375 0.00030 0.00000 0.00212 0.00176 1.88552 A39 2.20434 0.00041 0.00000 0.00255 0.00262 2.20696 A40 2.09807 -0.00071 0.00000 -0.01042 -0.01024 2.08783 A41 2.09663 0.00012 0.00000 0.00043 -0.00029 2.09634 A42 2.07826 0.00029 0.00000 0.00058 0.00012 2.07838 A43 2.09481 -0.00069 0.00000 -0.01082 -0.01141 2.08341 A44 2.08016 -0.00082 0.00000 -0.00107 -0.00115 2.07901 A45 2.09351 0.00033 0.00000 0.00221 0.00227 2.09578 A46 2.08325 0.00044 0.00000 0.00050 0.00051 2.08376 A47 1.86337 -0.00001 0.00000 -0.00209 -0.00216 1.86121 A48 2.29003 -0.00036 0.00000 -0.00211 -0.00208 2.28795 A49 2.12950 0.00037 0.00000 0.00431 0.00434 2.13383 A50 1.86024 0.00051 0.00000 0.00154 0.00139 1.86163 A51 2.28935 -0.00030 0.00000 -0.00059 -0.00052 2.28883 A52 2.13346 -0.00021 0.00000 -0.00096 -0.00089 2.13257 A53 1.92631 -0.00065 0.00000 -0.00282 -0.00306 1.92325 D1 -1.14636 -0.00086 0.00000 -0.02521 -0.02515 -1.17151 D2 -2.97727 0.00015 0.00000 -0.00894 -0.00901 -2.98627 D3 0.57728 0.00020 0.00000 -0.01274 -0.01276 0.56453 D4 -1.24719 -0.00059 0.00000 -0.02975 -0.02969 -1.27688 D5 1.05551 -0.00071 0.00000 -0.02152 -0.02147 1.03404 D6 -0.77539 0.00031 0.00000 -0.00525 -0.00533 -0.78072 D7 2.77916 0.00035 0.00000 -0.00905 -0.00908 2.77008 D8 0.95469 -0.00044 0.00000 -0.02606 -0.02601 0.92867 D9 3.06384 -0.00068 0.00000 -0.02116 -0.02110 3.04273 D10 1.23293 0.00034 0.00000 -0.00489 -0.00496 1.22797 D11 -1.49570 0.00038 0.00000 -0.00870 -0.00871 -1.50441 D12 2.96301 -0.00041 0.00000 -0.02570 -0.02564 2.93737 D13 -0.01579 0.00030 0.00000 0.01706 0.01709 0.00130 D14 2.20179 -0.00035 0.00000 0.00113 0.00112 2.20291 D15 -2.04976 0.00005 0.00000 0.00765 0.00766 -2.04210 D16 -2.21403 0.00016 0.00000 0.01323 0.01327 -2.20076 D17 0.00356 -0.00048 0.00000 -0.00270 -0.00270 0.00085 D18 2.03519 -0.00009 0.00000 0.00383 0.00384 2.03902 D19 2.03437 -0.00011 0.00000 0.00909 0.00911 2.04348 D20 -2.03123 -0.00075 0.00000 -0.00684 -0.00687 -2.03810 D21 0.00040 -0.00036 0.00000 -0.00031 -0.00032 0.00008 D22 1.08810 0.00011 0.00000 0.01567 0.01546 1.10356 D23 -0.84864 0.00010 0.00000 0.01022 0.01015 -0.83849 D24 -3.12575 -0.00019 0.00000 0.00498 0.00491 -3.12083 D25 1.22069 -0.00019 0.00000 -0.00047 -0.00040 1.22030 D26 -1.01411 -0.00015 0.00000 0.00878 0.00877 -1.00534 D27 -2.95085 -0.00015 0.00000 0.00332 0.00346 -2.94739 D28 -0.62502 0.00035 0.00000 0.02400 0.02392 -0.60111 D29 2.76229 0.00052 0.00000 0.01638 0.01626 2.77855 D30 1.16280 0.00021 0.00000 0.01539 0.01536 1.17817 D31 -1.73307 0.00038 0.00000 0.00776 0.00770 -1.72536 D32 2.94555 0.00035 0.00000 0.02118 0.02117 2.96671 D33 0.04968 0.00051 0.00000 0.01356 0.01351 0.06318 D34 1.57435 -0.00015 0.00000 0.01728 0.01735 1.59169 D35 -1.32152 0.00002 0.00000 0.00966 0.00969 -1.31184 D36 1.18061 -0.00029 0.00000 -0.01083 -0.01084 1.16976 D37 -1.03464 -0.00009 0.00000 0.00053 0.00055 -1.03409 D38 -3.04047 -0.00009 0.00000 -0.00277 -0.00274 -3.04320 D39 2.95568 0.00017 0.00000 0.02663 0.02641 2.98209 D40 0.74044 0.00037 0.00000 0.03799 0.03780 0.77824 D41 -1.26539 0.00037 0.00000 0.03470 0.03451 -1.23088 D42 -0.53700 -0.00084 0.00000 -0.03000 -0.02994 -0.56694 D43 -2.75224 -0.00064 0.00000 -0.01864 -0.01855 -2.77079 D44 1.52511 -0.00064 0.00000 -0.02193 -0.02183 1.50328 D45 1.28350 -0.00021 0.00000 -0.01224 -0.01226 1.27123 D46 -0.93175 -0.00001 0.00000 -0.00088 -0.00087 -0.93262 D47 -2.93758 -0.00001 0.00000 -0.00418 -0.00416 -2.94173 D48 -1.09700 -0.00018 0.00000 0.00154 0.00143 -1.09556 D49 0.83072 0.00050 0.00000 0.01538 0.01550 0.84622 D50 3.12155 0.00011 0.00000 0.00683 0.00714 3.12869 D51 -1.23392 0.00079 0.00000 0.02067 0.02121 -1.21271 D52 1.02031 -0.00053 0.00000 -0.00746 -0.00787 1.01245 D53 2.94803 0.00015 0.00000 0.00638 0.00620 2.95423 D54 -2.75659 -0.00078 0.00000 -0.02216 -0.02232 -2.77891 D55 0.56063 0.00113 0.00000 0.04222 0.04215 0.60278 D56 1.74246 -0.00020 0.00000 -0.01981 -0.01976 1.72270 D57 -1.22350 0.00171 0.00000 0.04457 0.04471 -1.17879 D58 0.02257 -0.00196 0.00000 -0.08431 -0.08455 -0.06198 D59 -2.94339 -0.00005 0.00000 -0.01993 -0.02008 -2.96347 D60 1.33445 -0.00022 0.00000 -0.02443 -0.02448 1.30996 D61 -1.63152 0.00169 0.00000 0.03995 0.03999 -1.59153 D62 0.00144 0.00006 0.00000 -0.00526 -0.00522 -0.00379 D63 -1.76563 -0.00101 0.00000 -0.03860 -0.03859 -1.80422 D64 1.84075 -0.00079 0.00000 -0.02282 -0.02275 1.81800 D65 1.77963 0.00076 0.00000 0.01876 0.01878 1.79841 D66 0.01256 -0.00030 0.00000 -0.01459 -0.01459 -0.00203 D67 -2.66424 -0.00008 0.00000 0.00120 0.00125 -2.66299 D68 -1.84469 0.00113 0.00000 0.01825 0.01825 -1.82644 D69 2.67142 0.00007 0.00000 -0.01509 -0.01511 2.65631 D70 -0.00538 0.00028 0.00000 0.00069 0.00072 -0.00466 D71 1.87675 -0.00039 0.00000 -0.01227 -0.01224 1.86451 D72 -1.24686 -0.00004 0.00000 -0.01132 -0.01129 -1.25815 D73 -0.06135 -0.00013 0.00000 -0.00765 -0.00766 -0.06901 D74 3.09822 0.00022 0.00000 -0.00670 -0.00671 3.09151 D75 -2.75801 -0.00034 0.00000 -0.00847 -0.00846 -2.76647 D76 0.40156 0.00001 0.00000 -0.00752 -0.00751 0.39406 D77 -1.86637 -0.00040 0.00000 0.00572 0.00567 -1.86070 D78 1.24900 -0.00050 0.00000 0.01094 0.01088 1.25988 D79 0.04057 0.00065 0.00000 0.03177 0.03182 0.07239 D80 -3.12724 0.00054 0.00000 0.03699 0.03702 -3.09021 D81 2.75090 0.00078 0.00000 0.02094 0.02102 2.77191 D82 -0.41692 0.00067 0.00000 0.02615 0.02622 -0.39069 D83 0.03921 -0.00092 0.00000 -0.04024 -0.04023 -0.00102 D84 2.93654 -0.00110 0.00000 -0.03242 -0.03237 2.90417 D85 -2.92694 0.00090 0.00000 0.02291 0.02262 -2.90432 D86 -0.02961 0.00072 0.00000 0.03074 0.03048 0.00087 D87 -0.08130 -0.00068 0.00000 -0.03702 -0.03696 -0.11826 D88 3.08356 -0.00058 0.00000 -0.04155 -0.04149 3.04206 D89 0.08858 0.00054 0.00000 0.02849 0.02851 0.11709 D90 -3.06901 0.00022 0.00000 0.02764 0.02767 -3.04135 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.077394 0.001800 NO RMS Displacement 0.015817 0.001200 NO Predicted change in Energy=-7.136774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025542 -0.640290 0.246875 2 6 0 -0.145544 0.187128 1.509372 3 6 0 2.442898 0.102112 0.654676 4 6 0 1.504117 -0.687964 -0.241910 5 1 0 -0.387399 -1.629894 0.366907 6 1 0 -0.574115 -0.151613 -0.513763 7 1 0 1.846712 -1.702670 -0.372554 8 1 0 1.560532 -0.220461 -1.219211 9 6 0 0.996090 -1.148768 2.933816 10 6 0 2.299474 -1.187772 2.505358 11 1 0 3.491938 -0.017952 0.457445 12 1 0 -1.111417 0.135741 1.976366 13 6 0 1.987473 1.227717 1.288258 14 1 0 2.682186 1.965751 1.639925 15 6 0 0.663582 1.270774 1.725928 16 1 0 0.359058 2.041627 2.407129 17 6 0 2.519734 -2.485105 1.824094 18 6 0 0.345124 -2.418444 2.536413 19 8 0 1.285620 -3.135409 1.794450 20 8 0 3.500713 -2.960715 1.344116 21 8 0 -0.753642 -2.832235 2.737438 22 1 0 0.620738 -0.604904 3.767109 23 1 0 3.123308 -0.676819 2.941675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519141 0.000000 3 C 2.561459 2.727227 0.000000 4 C 1.558001 2.560109 1.519669 0.000000 5 H 1.079001 2.159928 3.330651 2.199027 0.000000 6 H 1.084880 2.095590 3.245303 2.163475 1.730825 7 H 2.197500 3.328974 2.160527 1.078920 2.354432 8 H 2.163761 3.243762 2.096204 1.084832 2.880400 9 C 2.901752 2.262076 2.975304 3.248948 2.955427 10 C 3.251346 2.976651 2.260398 2.903426 3.462331 11 H 3.528108 3.792082 1.074151 2.211209 4.201881 12 H 2.210439 1.074074 3.792249 3.527075 2.496403 13 C 2.902257 2.383585 1.369607 2.498975 3.828164 14 H 3.973638 3.343142 2.121586 3.459964 4.896079 15 C 2.499371 1.369624 2.383131 2.900954 3.371257 16 H 3.459857 2.121263 3.342933 3.972308 4.266119 17 C 3.480223 3.787293 2.840270 2.920541 3.362470 18 C 2.916496 2.843339 3.780845 3.472305 2.421809 19 O 3.195060 3.628878 3.622143 3.191314 2.665230 20 O 4.320316 4.819898 3.312885 3.415738 4.224150 21 O 3.408028 3.315793 4.813124 4.309511 2.683128 22 H 3.570372 2.512346 3.675239 4.106031 3.691656 23 H 4.106025 3.671960 2.509992 3.571710 4.456776 6 7 8 9 10 6 H 0.000000 7 H 2.878562 0.000000 8 H 2.249248 1.730800 0.000000 9 C 3.917354 3.458677 4.292782 0.000000 10 C 4.294908 2.958461 3.918436 1.372555 0.000000 11 H 4.182571 2.496786 2.565640 3.693293 2.642801 12 H 2.563594 4.200918 4.180659 2.647312 3.696715 13 C 3.422216 3.371243 2.926926 3.055876 2.722731 14 H 4.441295 4.266779 3.769919 3.770583 3.292438 15 C 2.927678 3.826851 3.420839 2.724653 3.054194 16 H 3.769977 4.894846 4.439699 3.295728 3.768803 17 C 4.525777 2.427020 3.912848 2.310578 1.481792 18 C 3.909872 3.350998 4.518081 1.481136 2.309762 19 O 4.205889 2.657719 4.201744 2.308403 2.307939 20 O 5.286491 2.695432 4.224208 3.476123 2.436141 21 O 4.217615 4.208302 5.275589 2.436019 3.475577 22 H 4.467551 4.454763 5.088654 1.063510 2.179427 23 H 5.087911 3.696780 4.468053 2.178957 1.063084 11 12 13 14 15 11 H 0.000000 12 H 4.849910 0.000000 13 C 2.122582 3.356937 0.000000 14 H 2.447251 4.225347 1.072843 0.000000 15 C 3.357001 2.121708 1.395025 2.136621 0.000000 16 H 4.225881 2.445456 2.136833 2.447709 1.072840 17 C 2.983245 4.480767 3.788860 4.457625 4.190651 18 C 4.470671 2.993163 4.189235 5.048437 3.790597 19 O 4.046475 4.059471 4.448111 5.291135 4.450401 20 O 3.073453 5.591022 4.453760 5.002755 5.108873 21 O 5.580636 3.084820 5.108526 6.002509 4.457170 22 H 4.420653 2.599169 3.372116 3.922084 2.772440 23 H 2.596419 4.418708 2.766074 2.978644 3.364731 16 17 18 19 20 16 H 0.000000 17 C 5.049727 0.000000 18 C 4.461966 2.289272 0.000000 19 O 5.294865 1.395282 1.396094 0.000000 20 O 6.001951 1.191177 3.416631 2.267147 0.000000 21 O 5.010163 3.416092 1.191185 2.267097 4.478547 22 H 2.986996 3.304035 2.208960 3.276722 4.440157 23 H 3.913664 2.209793 3.303907 3.276872 2.812616 21 22 23 21 O 0.000000 22 H 2.812499 0.000000 23 H 4.440526 2.636166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.945319 0.784065 1.438463 2 6 0 -1.382447 1.361064 0.102881 3 6 0 -1.370920 -1.366120 0.113080 4 6 0 -0.939746 -0.773914 1.444536 5 1 0 0.006067 1.187946 1.748283 6 1 0 -1.672753 1.129709 2.165329 7 1 0 0.014932 -1.166447 1.758504 8 1 0 -1.664625 -1.119507 2.173903 9 6 0 0.382877 0.685097 -1.139572 10 6 0 0.385601 -0.687453 -1.137296 11 1 0 -1.241411 -2.427193 0.007487 12 1 0 -1.264612 2.422628 -0.010400 13 6 0 -2.293938 -0.706982 -0.654645 14 1 0 -2.849541 -1.238280 -1.402989 15 6 0 -2.299275 0.688021 -0.660211 16 1 0 -2.859446 1.209392 -1.412119 17 6 0 1.442727 -1.142499 -0.203956 18 6 0 1.435937 1.146763 -0.205927 19 8 0 1.970645 0.003726 0.391262 20 8 0 1.825414 -2.236173 0.072327 21 8 0 1.813906 2.242359 0.069263 22 1 0 0.078547 1.315180 -1.940467 23 1 0 0.080136 -1.320979 -1.934469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026451 0.8997565 0.6857793 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1492682985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603557927 A.U. after 13 cycles Convg = 0.5858D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246127 0.000473360 0.000077021 2 6 0.000138006 -0.000818495 0.000158945 3 6 -0.000265929 -0.001028981 0.000094068 4 6 0.000384699 0.000032533 0.000000148 5 1 0.000019937 0.000023237 -0.000098203 6 1 0.000046382 -0.000009427 -0.000037869 7 1 0.000098093 -0.000038193 -0.000066673 8 1 -0.000056807 0.000038083 0.000027258 9 6 -0.000787172 -0.000127668 0.000921441 10 6 0.000955215 -0.000396693 0.000034325 11 1 -0.000096195 -0.000016269 0.000250005 12 1 0.000220525 -0.000181538 0.000314046 13 6 0.001415534 0.000671373 -0.001006883 14 1 0.000308918 -0.000047719 0.000236742 15 6 -0.001848762 0.000824117 -0.000229949 16 1 -0.000055039 -0.000028295 0.000378476 17 6 -0.000197989 0.000423678 -0.000326627 18 6 0.000072410 -0.000365960 -0.000246111 19 8 -0.000192119 -0.000026669 -0.000040375 20 8 -0.000060735 -0.000084786 0.000085065 21 8 0.000106426 0.000059711 -0.000017927 22 1 -0.000212509 0.000351332 -0.000366336 23 1 0.000253238 0.000273271 -0.000140587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848762 RMS 0.000452270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001689365 RMS 0.000191577 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 36 37 39 40 41 43 44 45 46 47 Eigenvalues --- -0.06355 0.00021 0.00313 0.00730 0.01028 Eigenvalues --- 0.01230 0.01416 0.01521 0.01756 0.01873 Eigenvalues --- 0.02225 0.02453 0.02594 0.02975 0.03276 Eigenvalues --- 0.03614 0.04039 0.04209 0.04281 0.04452 Eigenvalues --- 0.04719 0.05024 0.05351 0.05690 0.07066 Eigenvalues --- 0.07199 0.07545 0.07974 0.08481 0.08506 Eigenvalues --- 0.09961 0.11826 0.12175 0.13313 0.13803 Eigenvalues --- 0.15776 0.16835 0.19125 0.20359 0.22828 Eigenvalues --- 0.23134 0.23743 0.26993 0.27807 0.28419 Eigenvalues --- 0.30268 0.31310 0.32313 0.34676 0.35316 Eigenvalues --- 0.35642 0.36604 0.36999 0.37758 0.37895 Eigenvalues --- 0.37994 0.38187 0.38309 0.38372 0.41991 Eigenvalues --- 0.64925 1.03223 1.043411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00237 0.00696 0.00217 -0.00246 0.49172 R6 R7 R8 R9 R10 1 0.00083 -0.10879 0.19516 0.01009 0.47608 R11 R12 R13 R14 R15 1 0.00425 -0.12180 0.17060 0.00048 -0.00219 R16 R17 R18 R19 R20 1 -0.08718 0.00047 -0.02270 0.01858 -0.04341 R21 R22 R23 R24 R25 1 0.00083 0.15724 -0.00073 -0.00515 -0.00401 R26 R27 A1 A2 A3 1 -0.00120 -0.00335 -0.00137 0.01408 -0.01591 A4 A5 A6 A7 A8 1 0.01396 -0.01005 -0.00338 -0.04082 0.00106 A9 A10 A11 A12 A13 1 0.05231 -0.06504 -0.03844 -0.01742 -0.01343 A14 A15 A16 A17 A18 1 -0.01973 -0.01975 -0.03772 0.00403 0.05267 A19 A20 A21 A22 A23 1 -0.06420 -0.01885 -0.02100 -0.02477 -0.00205 A24 A25 A26 A27 A28 1 -0.02281 0.00458 0.00101 -0.01718 0.02435 A29 A30 A31 A32 A33 1 -0.01371 -0.00165 -0.02559 -0.01887 0.02729 A34 A35 A36 A37 A38 1 0.03726 0.02582 -0.01964 -0.02830 -0.00680 A39 A40 A41 A42 A43 1 0.05977 0.03927 0.02272 -0.00772 -0.01796 A44 A45 A46 A47 A48 1 -0.00406 0.01617 -0.01498 0.00751 -0.00956 A49 A50 A51 A52 A53 1 0.00179 -0.00647 0.00335 0.00301 -0.01430 D1 D2 D3 D4 D5 1 -0.04609 0.01950 -0.07847 -0.04353 -0.01712 D6 D7 D8 D9 D10 1 0.04847 -0.04950 -0.01456 -0.02310 0.04249 D11 D12 D13 D14 D15 1 -0.05548 -0.02054 0.00056 0.03775 0.02579 D16 D17 D18 D19 D20 1 -0.02855 0.00864 -0.00332 -0.02628 0.01091 D21 D22 D23 D24 D25 1 -0.00105 0.03614 0.02029 0.01747 0.00162 D26 D27 D28 D29 D30 1 -0.00688 -0.02273 0.08116 0.09687 0.03312 D31 D32 D33 D34 D35 1 0.04884 -0.02518 -0.00947 0.00730 0.02301 D36 D37 D38 D39 D40 1 0.04453 0.01994 0.01749 0.00380 -0.02078 D41 D42 D43 D44 D45 1 -0.02324 0.07899 0.05440 0.05195 0.04096 D46 D47 D48 D49 D50 1 0.01637 0.01392 -0.00861 -0.03154 0.00127 D51 D52 D53 D54 D55 1 -0.02166 0.03449 0.01156 -0.11109 -0.09464 D56 D57 D58 D59 D60 1 -0.06469 -0.04823 -0.02494 -0.00849 -0.03636 D61 D62 D63 D64 D65 1 -0.01990 -0.01079 0.03176 -0.17643 -0.03156 D66 D67 D68 D69 D70 1 0.01098 -0.19720 0.17045 0.21300 0.00481 D71 D72 D73 D74 D75 1 -0.00580 0.00104 0.02248 0.02932 -0.16684 D76 D77 D78 D79 D80 1 -0.15999 -0.00624 -0.02073 -0.04020 -0.05469 D81 D82 D83 D84 D85 1 0.15911 0.14462 0.00757 -0.00374 0.01824 D86 D87 D88 D89 D90 1 0.00693 0.05669 0.06978 -0.05111 -0.05718 RFO step: Lambda0=4.743864982D-07 Lambda=-1.29281840D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.04256516 RMS(Int)= 0.00068807 Iteration 2 RMS(Cart)= 0.00082443 RMS(Int)= 0.00024944 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00024944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87076 -0.00004 0.00000 0.00088 0.00095 2.87171 R2 2.94420 0.00028 0.00000 0.00125 0.00139 2.94558 R3 2.03902 -0.00004 0.00000 -0.00070 -0.00070 2.03832 R4 2.05013 0.00000 0.00000 -0.00043 -0.00043 2.04969 R5 4.27470 0.00000 0.00000 -0.03016 -0.03046 4.24425 R6 2.02971 -0.00005 0.00000 0.00000 0.00000 2.02970 R7 2.58821 0.00034 0.00000 0.00348 0.00342 2.59164 R8 4.74765 -0.00015 0.00000 0.01656 0.01669 4.76434 R9 2.87176 -0.00024 0.00000 -0.00220 -0.00217 2.86959 R10 4.27153 -0.00003 0.00000 0.01789 0.01754 4.28907 R11 2.02985 -0.00014 0.00000 -0.00020 -0.00020 2.02965 R12 2.58818 0.00041 0.00000 0.00179 0.00167 2.58986 R13 4.74320 -0.00004 0.00000 -0.02069 -0.02048 4.72272 R14 2.03886 0.00008 0.00000 0.00051 0.00051 2.03937 R15 2.05003 -0.00001 0.00000 -0.00004 -0.00004 2.05000 R16 2.59375 0.00087 0.00000 0.00350 0.00360 2.59735 R17 2.79894 0.00023 0.00000 0.00099 0.00103 2.79997 R18 2.00974 0.00002 0.00000 0.00051 0.00084 2.01058 R19 2.80018 -0.00010 0.00000 -0.00151 -0.00151 2.79867 R20 2.00894 0.00024 0.00000 0.00033 0.00063 2.00956 R21 2.02738 0.00024 0.00000 0.00049 0.00049 2.02787 R22 2.63621 0.00169 0.00000 0.00903 0.00885 2.64506 R23 2.02737 0.00024 0.00000 0.00038 0.00038 2.02775 R24 2.63670 0.00009 0.00000 0.00160 0.00155 2.63825 R25 2.25100 -0.00005 0.00000 0.00020 0.00020 2.25120 R26 2.63824 -0.00016 0.00000 -0.00329 -0.00332 2.63492 R27 2.25101 -0.00012 0.00000 -0.00023 -0.00023 2.25079 A1 1.96521 0.00020 0.00000 -0.00011 -0.00046 1.96476 A2 1.94334 -0.00001 0.00000 0.00570 0.00582 1.94916 A3 1.84948 -0.00003 0.00000 -0.00155 -0.00146 1.84802 A4 1.94984 -0.00022 0.00000 -0.00278 -0.00282 1.94702 A5 1.89482 0.00004 0.00000 -0.00014 0.00011 1.89493 A6 1.85415 0.00002 0.00000 -0.00128 -0.00134 1.85281 A7 1.71614 -0.00003 0.00000 0.01892 0.01902 1.73516 A8 2.02256 0.00013 0.00000 -0.00011 -0.00008 2.02248 A9 2.08956 -0.00005 0.00000 0.00102 0.00117 2.09073 A10 2.14216 0.00000 0.00000 0.02256 0.02193 2.16409 A11 1.72319 -0.00016 0.00000 -0.01317 -0.01308 1.71010 A12 1.64039 0.00023 0.00000 -0.00238 -0.00274 1.63765 A13 2.09481 -0.00010 0.00000 -0.00223 -0.00237 2.09244 A14 1.43889 -0.00015 0.00000 0.00481 0.00509 1.44397 A15 1.49789 0.00015 0.00000 -0.02378 -0.02367 1.47422 A16 1.71850 0.00000 0.00000 0.00030 0.00034 1.71884 A17 2.02291 0.00006 0.00000 0.00402 0.00405 2.02696 A18 2.08839 0.00005 0.00000 -0.00346 -0.00340 2.08499 A19 2.14562 0.00007 0.00000 -0.00259 -0.00326 2.14236 A20 1.71986 -0.00008 0.00000 0.00210 0.00223 1.72209 A21 1.63998 0.00017 0.00000 0.00926 0.00900 1.64899 A22 2.09619 -0.00014 0.00000 -0.00551 -0.00563 2.09056 A23 1.43828 -0.00012 0.00000 -0.01746 -0.01709 1.42119 A24 1.49440 0.00009 0.00000 0.02856 0.02866 1.52306 A25 1.96628 0.00008 0.00000 -0.00287 -0.00329 1.96299 A26 1.94778 -0.00005 0.00000 0.00258 0.00256 1.95034 A27 1.89525 0.00002 0.00000 -0.00021 0.00007 1.89532 A28 1.94361 -0.00004 0.00000 -0.00060 -0.00044 1.94317 A29 1.84973 -0.00003 0.00000 0.00084 0.00095 1.85068 A30 1.85428 0.00001 0.00000 0.00037 0.00029 1.85457 A31 1.87493 -0.00003 0.00000 -0.00253 -0.00362 1.87130 A32 1.68654 -0.00001 0.00000 -0.02888 -0.02837 1.65816 A33 1.88519 -0.00017 0.00000 0.00148 0.00130 1.88649 A34 2.20715 0.00009 0.00000 -0.00106 -0.00056 2.20659 A35 2.08689 0.00016 0.00000 0.00086 0.00062 2.08751 A36 1.87509 0.00004 0.00000 0.00104 0.00011 1.87520 A37 1.68480 -0.00013 0.00000 0.01004 0.01046 1.69526 A38 1.88552 -0.00015 0.00000 -0.00303 -0.00307 1.88244 A39 2.20696 0.00010 0.00000 0.00319 0.00351 2.21047 A40 2.08783 0.00012 0.00000 0.00589 0.00562 2.09345 A41 2.09634 -0.00006 0.00000 0.00194 0.00195 2.09829 A42 2.07838 -0.00023 0.00000 -0.00407 -0.00424 2.07414 A43 2.08341 0.00025 0.00000 -0.00157 -0.00160 2.08180 A44 2.07901 -0.00028 0.00000 -0.00419 -0.00434 2.07467 A45 2.09578 0.00001 0.00000 -0.00145 -0.00146 2.09432 A46 2.08376 0.00022 0.00000 0.00136 0.00127 2.08503 A47 1.86121 0.00016 0.00000 0.00223 0.00219 1.86340 A48 2.28795 0.00001 0.00000 0.00085 0.00088 2.28883 A49 2.13383 -0.00017 0.00000 -0.00311 -0.00310 2.13074 A50 1.86163 0.00010 0.00000 -0.00121 -0.00121 1.86042 A51 2.28883 -0.00007 0.00000 -0.00100 -0.00100 2.28783 A52 2.13257 -0.00003 0.00000 0.00215 0.00214 2.13471 A53 1.92325 0.00007 0.00000 0.00035 0.00036 1.92362 D1 -1.17151 0.00007 0.00000 -0.02273 -0.02242 -1.19393 D2 -2.98627 0.00023 0.00000 -0.01779 -0.01763 -3.00391 D3 0.56453 0.00030 0.00000 -0.01388 -0.01381 0.55071 D4 -1.27688 0.00013 0.00000 0.00158 0.00202 -1.27486 D5 1.03404 -0.00007 0.00000 -0.02197 -0.02187 1.01217 D6 -0.78072 0.00009 0.00000 -0.01702 -0.01709 -0.79781 D7 2.77008 0.00016 0.00000 -0.01311 -0.01327 2.75681 D8 0.92867 -0.00001 0.00000 0.00234 0.00256 0.93124 D9 3.04273 -0.00007 0.00000 -0.02152 -0.02138 3.02135 D10 1.22797 0.00009 0.00000 -0.01657 -0.01660 1.21138 D11 -1.50441 0.00016 0.00000 -0.01266 -0.01278 -1.51719 D12 2.93737 -0.00001 0.00000 0.00279 0.00305 2.94042 D13 0.00130 -0.00004 0.00000 0.03643 0.03642 0.03772 D14 2.20291 -0.00007 0.00000 0.03542 0.03527 2.23818 D15 -2.04210 -0.00007 0.00000 0.03723 0.03716 -2.00495 D16 -2.20076 -0.00001 0.00000 0.03109 0.03123 -2.16953 D17 0.00085 -0.00004 0.00000 0.03009 0.03008 0.03093 D18 2.03902 -0.00004 0.00000 0.03189 0.03196 2.07099 D19 2.04348 0.00007 0.00000 0.03436 0.03443 2.07790 D20 -2.03810 0.00005 0.00000 0.03335 0.03328 -2.00482 D21 0.00008 0.00005 0.00000 0.03516 0.03516 0.03524 D22 1.10356 -0.00019 0.00000 -0.05962 -0.05960 1.04396 D23 -0.83849 0.00001 0.00000 -0.04956 -0.04959 -0.88808 D24 -3.12083 -0.00010 0.00000 -0.05824 -0.05827 3.10408 D25 1.22030 0.00010 0.00000 -0.04817 -0.04826 1.17204 D26 -1.00534 -0.00018 0.00000 -0.06335 -0.06349 -1.06883 D27 -2.94739 0.00002 0.00000 -0.05329 -0.05347 -3.00086 D28 -0.60111 -0.00015 0.00000 -0.01175 -0.01184 -0.61295 D29 2.77855 0.00004 0.00000 0.00842 0.00853 2.78708 D30 1.17817 -0.00007 0.00000 0.00911 0.00897 1.18714 D31 -1.72536 0.00012 0.00000 0.02928 0.02935 -1.69602 D32 2.96671 -0.00013 0.00000 -0.00822 -0.00845 2.95826 D33 0.06318 0.00006 0.00000 0.01195 0.01192 0.07511 D34 1.59169 -0.00007 0.00000 0.00008 -0.00057 1.59112 D35 -1.31184 0.00012 0.00000 0.02025 0.01980 -1.29203 D36 1.16976 -0.00003 0.00000 -0.02961 -0.02998 1.13978 D37 -1.03409 0.00000 0.00000 -0.03032 -0.03046 -1.06455 D38 -3.04320 0.00002 0.00000 -0.03093 -0.03112 -3.07433 D39 2.98209 -0.00010 0.00000 -0.02595 -0.02613 2.95595 D40 0.77824 -0.00007 0.00000 -0.02666 -0.02661 0.75162 D41 -1.23088 -0.00005 0.00000 -0.02727 -0.02727 -1.25815 D42 -0.56694 -0.00024 0.00000 -0.03983 -0.03993 -0.60687 D43 -2.77079 -0.00021 0.00000 -0.04054 -0.04041 -2.81120 D44 1.50328 -0.00019 0.00000 -0.04115 -0.04107 1.46221 D45 1.27123 -0.00002 0.00000 -0.00420 -0.00455 1.26669 D46 -0.93262 0.00001 0.00000 -0.00491 -0.00503 -0.93765 D47 -2.94173 0.00003 0.00000 -0.00552 -0.00569 -2.94742 D48 -1.09556 0.00011 0.00000 -0.05524 -0.05508 -1.15064 D49 0.84622 -0.00009 0.00000 -0.05441 -0.05435 0.79187 D50 3.12869 0.00007 0.00000 -0.06002 -0.05994 3.06875 D51 -1.21271 -0.00012 0.00000 -0.05919 -0.05921 -1.27192 D52 1.01245 0.00020 0.00000 -0.05674 -0.05655 0.95589 D53 2.95423 0.00000 0.00000 -0.05592 -0.05582 2.89841 D54 -2.77891 0.00002 0.00000 -0.00365 -0.00383 -2.78274 D55 0.60278 0.00016 0.00000 0.01400 0.01405 0.61683 D56 1.72270 -0.00010 0.00000 -0.00886 -0.00892 1.71379 D57 -1.17879 0.00005 0.00000 0.00879 0.00896 -1.16983 D58 -0.06198 -0.00008 0.00000 -0.01587 -0.01584 -0.07782 D59 -2.96347 0.00007 0.00000 0.00178 0.00204 -2.96144 D60 1.30996 -0.00013 0.00000 -0.01793 -0.01759 1.29237 D61 -1.59153 0.00001 0.00000 -0.00028 0.00029 -1.59124 D62 -0.00379 -0.00003 0.00000 0.06654 0.06646 0.06267 D63 -1.80422 0.00015 0.00000 0.05603 0.05587 -1.74835 D64 1.81800 -0.00003 0.00000 0.04151 0.04125 1.85925 D65 1.79841 -0.00013 0.00000 0.03361 0.03368 1.83208 D66 -0.00203 0.00006 0.00000 0.02310 0.02309 0.02106 D67 -2.66299 -0.00013 0.00000 0.00858 0.00847 -2.65453 D68 -1.82644 0.00006 0.00000 0.03675 0.03689 -1.78955 D69 2.65631 0.00025 0.00000 0.02624 0.02631 2.68262 D70 -0.00466 0.00006 0.00000 0.01172 0.01169 0.00703 D71 1.86451 -0.00011 0.00000 -0.03375 -0.03446 1.83005 D72 -1.25815 -0.00002 0.00000 -0.03028 -0.03085 -1.28901 D73 -0.06901 -0.00003 0.00000 -0.02005 -0.01992 -0.08893 D74 3.09151 0.00006 0.00000 -0.01659 -0.01632 3.07520 D75 -2.76647 -0.00019 0.00000 -0.02230 -0.02247 -2.78894 D76 0.39406 -0.00010 0.00000 -0.01883 -0.01887 0.37518 D77 -1.86070 -0.00003 0.00000 -0.02244 -0.02172 -1.88243 D78 1.25988 0.00002 0.00000 -0.02398 -0.02339 1.23649 D79 0.07239 -0.00007 0.00000 -0.01813 -0.01827 0.05412 D80 -3.09021 -0.00002 0.00000 -0.01967 -0.01994 -3.11016 D81 2.77191 0.00010 0.00000 -0.00542 -0.00527 2.76664 D82 -0.39069 0.00015 0.00000 -0.00696 -0.00694 -0.39763 D83 -0.00102 0.00003 0.00000 0.01245 0.01245 0.01143 D84 2.90417 -0.00019 0.00000 -0.00796 -0.00819 2.89598 D85 -2.90432 0.00021 0.00000 0.02947 0.02965 -2.87467 D86 0.00087 -0.00001 0.00000 0.00906 0.00902 0.00989 D87 -0.11826 0.00003 0.00000 0.00507 0.00534 -0.11291 D88 3.04206 -0.00001 0.00000 0.00639 0.00677 3.04884 D89 0.11709 -0.00001 0.00000 0.00841 0.00815 0.12525 D90 -3.04135 -0.00009 0.00000 0.00529 0.00491 -3.03644 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.173226 0.001800 NO RMS Displacement 0.042534 0.001200 NO Predicted change in Energy=-6.660887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059333 -0.672142 0.238121 2 6 0 -0.134951 0.150686 1.500866 3 6 0 2.454543 0.121928 0.659289 4 6 0 1.536264 -0.663777 -0.260136 5 1 0 -0.313346 -1.677421 0.356327 6 1 0 -0.563080 -0.206474 -0.518331 7 1 0 1.908025 -1.663277 -0.425780 8 1 0 1.574197 -0.162421 -1.221395 9 6 0 1.007536 -1.127523 2.951807 10 6 0 2.302125 -1.202434 2.496212 11 1 0 3.507801 0.021706 0.474412 12 1 0 -1.100732 0.076295 1.964939 13 6 0 1.978058 1.239622 1.293303 14 1 0 2.658886 1.979482 1.668310 15 6 0 0.645017 1.257289 1.719765 16 1 0 0.320857 2.014572 2.407410 17 6 0 2.464600 -2.500123 1.801271 18 6 0 0.317529 -2.386669 2.585999 19 8 0 1.214966 -3.122516 1.813138 20 8 0 3.414088 -2.997113 1.281049 21 8 0 -0.781517 -2.776070 2.829105 22 1 0 0.662403 -0.561673 3.784091 23 1 0 3.150122 -0.712111 2.910140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519643 0.000000 3 C 2.558313 2.722968 0.000000 4 C 1.558735 2.560749 1.518523 0.000000 5 H 1.078632 2.164201 3.315216 2.197399 0.000000 6 H 1.084650 2.094758 3.255870 2.164033 1.729474 7 H 2.200176 3.343078 2.159402 1.079187 2.355076 8 H 2.164444 3.229539 2.095910 1.084811 2.889161 9 C 2.910422 2.245958 2.985063 3.288039 2.963720 10 C 3.226500 2.959896 2.269681 2.911039 3.412537 11 H 3.525506 3.786804 1.074047 2.212783 4.183557 12 H 2.210839 1.074073 3.787716 3.528798 2.506617 13 C 2.906846 2.386141 1.370493 2.496254 3.825911 14 H 3.979225 3.343360 2.123767 3.459191 4.891667 15 C 2.502199 1.371436 2.384961 2.899107 3.374899 16 H 3.463039 2.122182 3.345242 3.970714 4.270827 17 C 3.401508 3.724875 2.859961 2.912623 3.237543 18 C 2.918698 2.796502 3.817342 3.543185 2.423319 19 O 3.133767 3.554383 3.659828 3.232197 2.558581 20 O 4.212787 4.748962 3.322008 3.368373 4.060846 21 O 3.441909 3.278440 4.855778 4.401966 2.746059 22 H 3.598583 2.521180 3.666533 4.138820 3.734507 23 H 4.085861 3.677251 2.499156 3.557742 4.410147 6 7 8 9 10 6 H 0.000000 7 H 2.870053 0.000000 8 H 2.250376 1.731188 0.000000 9 C 3.918804 3.536383 4.320665 0.000000 10 C 4.276541 2.984246 3.928372 1.374460 0.000000 11 H 4.196389 2.491746 2.578467 3.702640 2.653271 12 H 2.556494 4.218325 4.167128 2.620664 3.673804 13 C 3.439563 3.374459 2.907324 3.048922 2.741468 14 H 4.465520 4.268337 3.756953 3.745372 3.307157 15 C 2.934480 3.837741 3.395493 2.708630 3.065797 16 H 3.778141 4.906388 4.413432 3.262002 3.779211 17 C 4.450643 2.443326 3.923541 2.308852 1.480992 18 C 3.894302 3.481922 4.585056 1.481679 2.312811 19 O 4.135275 2.760880 4.254362 2.306424 2.309810 20 O 5.181053 2.638297 4.205105 3.475384 2.435972 21 O 4.225620 4.366488 5.365361 2.435872 3.477930 22 H 4.487629 4.526380 5.103495 1.063954 2.181260 23 H 5.079168 3.684547 4.455926 2.182883 1.063415 11 12 13 14 15 11 H 0.000000 12 H 4.843886 0.000000 13 C 2.119910 3.359073 0.000000 14 H 2.445187 4.224316 1.073103 0.000000 15 C 3.357545 2.121909 1.399707 2.140066 0.000000 16 H 4.226655 2.444097 2.141984 2.452322 1.073039 17 C 3.034542 4.401853 3.805318 4.485787 4.175604 18 C 4.520719 2.909188 4.192661 5.038589 3.759792 19 O 4.115266 3.951948 4.458787 5.304363 4.417720 20 O 3.126134 5.504285 4.473507 5.048446 5.095112 21 O 5.636522 2.997444 5.108788 5.983235 4.419685 22 H 4.403476 2.612463 3.343596 3.862635 2.751430 23 H 2.568889 4.425466 2.792339 3.004685 3.401629 16 17 18 19 20 16 H 0.000000 17 C 5.034432 0.000000 18 C 4.404864 2.288795 0.000000 19 O 5.248073 1.396101 1.394338 0.000000 20 O 5.996146 1.191285 3.415291 2.266050 0.000000 21 O 4.933893 3.416118 1.191065 2.266750 4.477548 22 H 2.940909 3.307125 2.210197 3.278399 4.446162 23 H 3.961348 2.212808 3.306477 3.279984 2.818662 21 22 23 21 O 0.000000 22 H 2.810775 0.000000 23 H 4.441202 2.641054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.874446 -0.708370 1.481244 2 6 0 1.272189 -1.397091 0.186339 3 6 0 1.460196 1.314828 0.029165 4 6 0 1.010856 0.842288 1.400556 5 1 0 -0.112062 -1.003228 1.802659 6 1 0 1.560561 -1.076684 2.236264 7 1 0 0.104648 1.340021 1.709901 8 1 0 1.782829 1.158176 2.094160 9 6 0 -0.409278 -0.702655 -1.130761 10 6 0 -0.362156 0.670673 -1.160603 11 1 0 1.404028 2.372561 -0.148666 12 1 0 1.074899 -2.451711 0.136481 13 6 0 2.336565 0.548578 -0.694083 14 1 0 2.913704 0.988629 -1.484536 15 6 0 2.244588 -0.845448 -0.607995 16 1 0 2.759018 -1.453725 -1.326865 17 6 0 -1.385764 1.180729 -0.219642 18 6 0 -1.483133 -1.105837 -0.192864 19 8 0 -1.960581 0.065795 0.393225 20 8 0 -1.714538 2.292686 0.053520 21 8 0 -1.909927 -2.180422 0.093056 22 1 0 -0.121105 -1.361891 -1.914575 23 1 0 -0.037199 1.277218 -1.971378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017624 0.9029707 0.6883659 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6054863305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603495847 A.U. after 17 cycles Convg = 0.5337D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069322 0.000357184 -0.000075387 2 6 -0.000513234 0.000620383 0.000827645 3 6 0.000218718 0.000850557 -0.000220587 4 6 -0.000056796 -0.000040055 0.000177427 5 1 0.000162310 0.000021543 0.000276602 6 1 0.000150447 0.000111747 -0.000104590 7 1 0.000180107 -0.000029867 0.000324127 8 1 -0.000015209 0.000114960 0.000007341 9 6 0.000177530 -0.000202833 -0.000436578 10 6 -0.000526484 0.000372159 -0.000503228 11 1 -0.000097256 -0.000621736 0.000129706 12 1 -0.000035875 -0.000173062 0.000003951 13 6 -0.002594679 -0.000774219 0.001573183 14 1 0.000060664 0.000193512 -0.000511026 15 6 0.002497689 -0.000503882 -0.000943092 16 1 -0.000025261 0.000240409 -0.000224851 17 6 0.000476045 0.000222237 -0.000253275 18 6 0.000121817 0.000018938 0.000118025 19 8 0.000091140 -0.000429152 0.000168301 20 8 0.000155099 -0.000154406 0.000099611 21 8 -0.000181912 -0.000003751 0.000062911 22 1 -0.000111331 0.000034328 -0.000519868 23 1 -0.000064208 -0.000224993 0.000023652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594679 RMS 0.000572675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002128747 RMS 0.000231938 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 44 45 46 47 48 Eigenvalues --- -0.06430 0.00071 0.00363 0.00725 0.01009 Eigenvalues --- 0.01334 0.01414 0.01531 0.01818 0.01873 Eigenvalues --- 0.02239 0.02484 0.02596 0.02983 0.03300 Eigenvalues --- 0.03613 0.04048 0.04203 0.04279 0.04456 Eigenvalues --- 0.04726 0.05035 0.05357 0.05696 0.07071 Eigenvalues --- 0.07199 0.07541 0.07979 0.08445 0.08514 Eigenvalues --- 0.09979 0.11844 0.12152 0.13244 0.13807 Eigenvalues --- 0.15818 0.16830 0.19141 0.20351 0.22814 Eigenvalues --- 0.23159 0.23773 0.26990 0.27810 0.28412 Eigenvalues --- 0.30246 0.31286 0.32308 0.34676 0.35321 Eigenvalues --- 0.35645 0.36605 0.37000 0.37760 0.37895 Eigenvalues --- 0.37995 0.38188 0.38311 0.38373 0.42071 Eigenvalues --- 0.64948 1.03223 1.043431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00374 0.00677 0.00230 -0.00242 0.49381 R6 R7 R8 R9 R10 1 0.00080 -0.10809 0.19573 0.01206 0.47345 R11 R12 R13 R14 R15 1 0.00428 -0.12244 0.17486 0.00035 -0.00223 R16 R17 R18 R19 R20 1 -0.08622 0.00109 -0.02368 0.01798 -0.04252 R21 R22 R23 R24 R25 1 0.00086 0.15922 -0.00070 -0.00555 -0.00405 R26 R27 A1 A2 A3 1 -0.00171 -0.00340 -0.00234 0.01384 -0.01524 A4 A5 A6 A7 A8 1 0.01467 -0.00966 -0.00397 -0.04211 0.00210 A9 A10 A11 A12 A13 1 0.05287 -0.06503 -0.03691 -0.01701 -0.01524 A14 A15 A16 A17 A18 1 -0.02048 -0.01821 -0.03708 0.00341 0.05508 A19 A20 A21 A22 A23 1 -0.06476 -0.01981 -0.02371 -0.02422 -0.00001 A24 A25 A26 A27 A28 1 -0.02739 0.00664 -0.00055 -0.01690 0.02475 A29 A30 A31 A32 A33 1 -0.01476 -0.00188 -0.02508 -0.01595 0.02652 A34 A35 A36 A37 A38 1 0.03673 0.02634 -0.01859 -0.03240 -0.00663 A39 A40 A41 A42 A43 1 0.05835 0.03711 0.02275 -0.00893 -0.01612 A44 A45 A46 A47 A48 1 -0.00300 0.01563 -0.01517 0.00738 -0.00951 A49 A50 A51 A52 A53 1 0.00180 -0.00587 0.00313 0.00262 -0.01406 D1 D2 D3 D4 D5 1 -0.04262 0.02189 -0.07423 -0.04303 -0.01354 D6 D7 D8 D9 D10 1 0.05098 -0.04514 -0.01395 -0.02005 0.04447 D11 D12 D13 D14 D15 1 -0.05165 -0.02046 -0.00656 0.03151 0.01846 D16 D17 D18 D19 D20 1 -0.03518 0.00290 -0.01016 -0.03286 0.00521 D21 D22 D23 D24 D25 1 -0.00784 0.04130 0.02407 0.02339 0.00616 D26 D27 D28 D29 D30 1 -0.00164 -0.01886 0.08114 0.09444 0.03232 D31 D32 D33 D34 D35 1 0.04562 -0.02383 -0.01053 0.00794 0.02124 D36 D37 D38 D39 D40 1 0.04829 0.02398 0.02217 0.00635 -0.01796 D41 D42 D43 D44 D45 1 -0.01977 0.08456 0.06025 0.05843 0.04091 D46 D47 D48 D49 D50 1 0.01661 0.01479 -0.00397 -0.02840 0.00684 D51 D52 D53 D54 D55 1 -0.01759 0.04071 0.01628 -0.10894 -0.09643 D56 D57 D58 D59 D60 1 -0.06280 -0.05029 -0.02022 -0.00772 -0.03249 D61 D62 D63 D64 D65 1 -0.01998 -0.02192 0.02480 -0.18186 -0.03956 D66 D67 D68 D69 D70 1 0.00715 -0.19951 0.16234 0.20905 0.00240 D71 D72 D73 D74 D75 1 -0.00096 0.00557 0.02639 0.03292 -0.16266 D76 D77 D78 D79 D80 1 -0.15613 -0.00342 -0.01974 -0.03796 -0.05428 D81 D82 D83 D84 D85 1 0.16010 0.14378 0.00616 -0.00244 0.01272 D86 D87 D88 D89 D90 1 0.00412 0.05711 0.07180 -0.05408 -0.05988 RFO step: Lambda0=7.125138210D-06 Lambda=-1.99631541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04085199 RMS(Int)= 0.00062079 Iteration 2 RMS(Cart)= 0.00074855 RMS(Int)= 0.00023236 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00023236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87171 -0.00031 0.00000 -0.00196 -0.00190 2.86981 R2 2.94558 -0.00023 0.00000 0.00022 0.00036 2.94594 R3 2.03832 -0.00005 0.00000 0.00053 0.00053 2.03885 R4 2.04969 0.00003 0.00000 0.00024 0.00024 2.04993 R5 4.24425 0.00008 0.00000 0.02787 0.02761 4.27185 R6 2.02970 0.00005 0.00000 -0.00023 -0.00023 2.02948 R7 2.59164 -0.00004 0.00000 -0.00126 -0.00135 2.59029 R8 4.76434 -0.00044 0.00000 -0.01894 -0.01882 4.74552 R9 2.86959 -0.00057 0.00000 0.00029 0.00034 2.86994 R10 4.28907 -0.00028 0.00000 -0.02584 -0.02614 4.26294 R11 2.02965 -0.00006 0.00000 -0.00006 -0.00006 2.02960 R12 2.58986 -0.00011 0.00000 0.00100 0.00090 2.59076 R13 4.72272 -0.00014 0.00000 0.01208 0.01225 4.73497 R14 2.03937 0.00004 0.00000 -0.00051 -0.00051 2.03885 R15 2.05000 0.00005 0.00000 -0.00011 -0.00011 2.04989 R16 2.59735 -0.00029 0.00000 -0.00038 -0.00028 2.59707 R17 2.79997 0.00008 0.00000 -0.00078 -0.00076 2.79921 R18 2.01058 -0.00006 0.00000 -0.00130 -0.00100 2.00958 R19 2.79867 0.00011 0.00000 0.00059 0.00059 2.79926 R20 2.00956 -0.00010 0.00000 -0.00071 -0.00042 2.00915 R21 2.02787 -0.00001 0.00000 -0.00003 -0.00003 2.02784 R22 2.64506 -0.00213 0.00000 -0.00448 -0.00468 2.64039 R23 2.02775 0.00003 0.00000 0.00007 0.00007 2.02782 R24 2.63825 0.00022 0.00000 -0.00151 -0.00154 2.63671 R25 2.25120 0.00014 0.00000 -0.00012 -0.00012 2.25108 R26 2.63492 0.00033 0.00000 0.00218 0.00215 2.63707 R27 2.25079 0.00018 0.00000 0.00031 0.00031 2.25110 A1 1.96476 0.00001 0.00000 0.00016 -0.00020 1.96455 A2 1.94916 -0.00016 0.00000 -0.00465 -0.00451 1.94465 A3 1.84802 0.00011 0.00000 0.00171 0.00181 1.84983 A4 1.94702 0.00006 0.00000 0.00191 0.00189 1.94890 A5 1.89493 -0.00012 0.00000 -0.00113 -0.00088 1.89405 A6 1.85281 0.00011 0.00000 0.00220 0.00214 1.85495 A7 1.73516 -0.00017 0.00000 -0.01401 -0.01395 1.72121 A8 2.02248 -0.00001 0.00000 0.00160 0.00162 2.02411 A9 2.09073 -0.00030 0.00000 -0.00204 -0.00190 2.08883 A10 2.16409 -0.00014 0.00000 -0.01579 -0.01638 2.14772 A11 1.71010 0.00007 0.00000 0.00401 0.00412 1.71422 A12 1.63765 0.00004 0.00000 0.00671 0.00640 1.64405 A13 2.09244 0.00034 0.00000 0.00171 0.00159 2.09403 A14 1.44397 0.00004 0.00000 -0.01301 -0.01278 1.43119 A15 1.47422 0.00019 0.00000 0.02514 0.02524 1.49946 A16 1.71884 0.00002 0.00000 0.00409 0.00411 1.72295 A17 2.02696 -0.00008 0.00000 -0.00369 -0.00365 2.02331 A18 2.08499 -0.00024 0.00000 0.00286 0.00296 2.08795 A19 2.14236 0.00002 0.00000 0.00875 0.00816 2.15052 A20 1.72209 -0.00019 0.00000 -0.00474 -0.00463 1.71746 A21 1.64899 0.00005 0.00000 -0.00359 -0.00383 1.64515 A22 2.09056 0.00037 0.00000 0.00273 0.00262 2.09318 A23 1.42119 -0.00009 0.00000 0.01245 0.01278 1.43397 A24 1.52306 0.00009 0.00000 -0.02342 -0.02333 1.49973 A25 1.96299 -0.00007 0.00000 0.00162 0.00125 1.96424 A26 1.95034 0.00023 0.00000 -0.00154 -0.00157 1.94877 A27 1.89532 -0.00010 0.00000 -0.00169 -0.00143 1.89389 A28 1.94317 -0.00020 0.00000 0.00177 0.00191 1.94508 A29 1.85068 0.00004 0.00000 -0.00052 -0.00041 1.85026 A30 1.85457 0.00009 0.00000 0.00021 0.00014 1.85471 A31 1.87130 0.00004 0.00000 0.00277 0.00180 1.87310 A32 1.65816 0.00038 0.00000 0.02258 0.02303 1.68119 A33 1.88649 -0.00004 0.00000 -0.00179 -0.00192 1.88457 A34 2.20659 0.00005 0.00000 0.00037 0.00078 2.20737 A35 2.08751 -0.00006 0.00000 0.00322 0.00302 2.09053 A36 1.87520 -0.00012 0.00000 0.00106 0.00015 1.87535 A37 1.69526 0.00017 0.00000 -0.01602 -0.01559 1.67967 A38 1.88244 0.00025 0.00000 0.00247 0.00241 1.88486 A39 2.21047 -0.00016 0.00000 -0.00291 -0.00254 2.20793 A40 2.09345 -0.00016 0.00000 -0.00333 -0.00359 2.08986 A41 2.09829 -0.00033 0.00000 -0.00319 -0.00313 2.09516 A42 2.07414 0.00044 0.00000 0.00225 0.00211 2.07625 A43 2.08180 -0.00006 0.00000 0.00205 0.00206 2.08387 A44 2.07467 0.00022 0.00000 0.00089 0.00076 2.07543 A45 2.09432 0.00004 0.00000 0.00138 0.00144 2.09575 A46 2.08503 -0.00024 0.00000 -0.00006 -0.00007 2.08496 A47 1.86340 -0.00014 0.00000 -0.00140 -0.00143 1.86197 A48 2.28883 0.00008 0.00000 -0.00054 -0.00052 2.28831 A49 2.13074 0.00006 0.00000 0.00198 0.00199 2.13273 A50 1.86042 0.00002 0.00000 0.00169 0.00168 1.86210 A51 2.28783 -0.00008 0.00000 0.00069 0.00070 2.28854 A52 2.13471 0.00006 0.00000 -0.00238 -0.00238 2.13234 A53 1.92362 -0.00008 0.00000 0.00006 0.00007 1.92369 D1 -1.19393 0.00003 0.00000 0.02474 0.02506 -1.16887 D2 -3.00391 0.00003 0.00000 0.02724 0.02740 -2.97651 D3 0.55071 -0.00011 0.00000 0.02358 0.02365 0.57436 D4 -1.27486 -0.00001 0.00000 0.00148 0.00188 -1.27298 D5 1.01217 -0.00002 0.00000 0.02368 0.02379 1.03596 D6 -0.79781 -0.00001 0.00000 0.02618 0.02613 -0.77168 D7 2.75681 -0.00016 0.00000 0.02252 0.02238 2.77919 D8 0.93124 -0.00005 0.00000 0.00042 0.00061 0.93185 D9 3.02135 0.00009 0.00000 0.02495 0.02510 3.04645 D10 1.21138 0.00010 0.00000 0.02745 0.02744 1.23881 D11 -1.51719 -0.00005 0.00000 0.02379 0.02369 -1.49350 D12 2.94042 0.00006 0.00000 0.00169 0.00192 2.94234 D13 0.03772 -0.00005 0.00000 -0.03746 -0.03746 0.00026 D14 2.23818 -0.00019 0.00000 -0.03503 -0.03517 2.20301 D15 -2.00495 -0.00001 0.00000 -0.03671 -0.03678 -2.04172 D16 -2.16953 0.00011 0.00000 -0.03289 -0.03275 -2.20228 D17 0.03093 -0.00003 0.00000 -0.03046 -0.03046 0.00047 D18 2.07099 0.00016 0.00000 -0.03213 -0.03207 2.03892 D19 2.07790 0.00001 0.00000 -0.03598 -0.03591 2.04200 D20 -2.00482 -0.00012 0.00000 -0.03355 -0.03361 -2.03843 D21 0.03524 0.00006 0.00000 -0.03522 -0.03522 0.00001 D22 1.04396 0.00012 0.00000 0.05648 0.05637 1.10033 D23 -0.88808 0.00001 0.00000 0.04958 0.04949 -0.83859 D24 3.10408 0.00009 0.00000 0.05574 0.05569 -3.12342 D25 1.17204 -0.00002 0.00000 0.04884 0.04881 1.22085 D26 -1.06883 0.00045 0.00000 0.05950 0.05934 -1.00949 D27 -3.00086 0.00035 0.00000 0.05260 0.05246 -2.94841 D28 -0.61295 0.00004 0.00000 0.00332 0.00323 -0.60972 D29 2.78708 -0.00001 0.00000 -0.00630 -0.00618 2.78091 D30 1.18714 -0.00019 0.00000 -0.00944 -0.00961 1.17753 D31 -1.69602 -0.00025 0.00000 -0.01905 -0.01902 -1.71503 D32 2.95826 -0.00002 0.00000 -0.00041 -0.00063 2.95763 D33 0.07511 -0.00007 0.00000 -0.01003 -0.01004 0.06507 D34 1.59112 -0.00010 0.00000 -0.00003 -0.00060 1.59052 D35 -1.29203 -0.00016 0.00000 -0.00964 -0.01001 -1.30204 D36 1.13978 0.00023 0.00000 0.03074 0.03042 1.17020 D37 -1.06455 0.00013 0.00000 0.03011 0.03000 -1.03455 D38 -3.07433 0.00010 0.00000 0.02926 0.02911 -3.04522 D39 2.95595 0.00000 0.00000 0.02650 0.02632 2.98227 D40 0.75162 -0.00010 0.00000 0.02586 0.02590 0.77752 D41 -1.25815 -0.00013 0.00000 0.02502 0.02501 -1.23315 D42 -0.60687 0.00022 0.00000 0.03179 0.03170 -0.57516 D43 -2.81120 0.00013 0.00000 0.03115 0.03129 -2.77991 D44 1.46221 0.00010 0.00000 0.03031 0.03040 1.49260 D45 1.26669 0.00017 0.00000 0.00769 0.00732 1.27400 D46 -0.93765 0.00007 0.00000 0.00705 0.00690 -0.93074 D47 -2.94742 0.00004 0.00000 0.00620 0.00601 -2.94141 D48 -1.15064 -0.00004 0.00000 0.05231 0.05243 -1.09821 D49 0.79187 0.00027 0.00000 0.04906 0.04910 0.84097 D50 3.06875 0.00009 0.00000 0.05631 0.05638 3.12513 D51 -1.27192 0.00039 0.00000 0.05307 0.05304 -1.21888 D52 0.95589 -0.00027 0.00000 0.05518 0.05536 1.01126 D53 2.89841 0.00003 0.00000 0.05194 0.05203 2.95044 D54 -2.78274 0.00017 0.00000 0.00055 0.00039 -2.78234 D55 0.61683 -0.00005 0.00000 -0.00460 -0.00454 0.61229 D56 1.71379 0.00017 0.00000 -0.00267 -0.00272 1.71107 D57 -1.16983 -0.00004 0.00000 -0.00781 -0.00765 -1.17748 D58 -0.07782 0.00028 0.00000 0.00448 0.00449 -0.07333 D59 -2.96144 0.00007 0.00000 -0.00066 -0.00044 -2.96188 D60 1.29237 0.00016 0.00000 0.00463 0.00499 1.29736 D61 -1.59124 -0.00005 0.00000 -0.00052 0.00006 -1.59119 D62 0.06267 -0.00014 0.00000 -0.06400 -0.06402 -0.00135 D63 -1.74835 -0.00039 0.00000 -0.04740 -0.04751 -1.79586 D64 1.85925 -0.00020 0.00000 -0.03828 -0.03849 1.82076 D65 1.83208 0.00028 0.00000 -0.03832 -0.03823 1.79385 D66 0.02106 0.00004 0.00000 -0.02172 -0.02173 -0.00066 D67 -2.65453 0.00022 0.00000 -0.01261 -0.01270 -2.66723 D68 -1.78955 0.00016 0.00000 -0.03358 -0.03342 -1.82297 D69 2.68262 -0.00008 0.00000 -0.01699 -0.01691 2.66571 D70 0.00703 0.00010 0.00000 -0.00787 -0.00788 -0.00086 D71 1.83005 0.00020 0.00000 0.03149 0.03080 1.86086 D72 -1.28901 0.00010 0.00000 0.03126 0.03069 -1.25831 D73 -0.08893 0.00002 0.00000 0.02034 0.02047 -0.06846 D74 3.07520 -0.00008 0.00000 0.02010 0.02036 3.09555 D75 -2.78894 0.00010 0.00000 0.01677 0.01663 -2.77231 D76 0.37518 0.00000 0.00000 0.01654 0.01652 0.39171 D77 -1.88243 -0.00008 0.00000 0.02009 0.02077 -1.86166 D78 1.23649 0.00014 0.00000 0.02224 0.02280 1.25928 D79 0.05412 -0.00008 0.00000 0.01557 0.01544 0.06956 D80 -3.11016 0.00014 0.00000 0.01773 0.01747 -3.09269 D81 2.76664 -0.00026 0.00000 0.00717 0.00732 2.77396 D82 -0.39763 -0.00004 0.00000 0.00932 0.00934 -0.38829 D83 0.01143 0.00003 0.00000 -0.01317 -0.01316 -0.00174 D84 2.89598 0.00012 0.00000 -0.00339 -0.00359 2.89239 D85 -2.87467 -0.00014 0.00000 -0.01747 -0.01728 -2.89195 D86 0.00989 -0.00004 0.00000 -0.00769 -0.00771 0.00218 D87 -0.11291 0.00011 0.00000 -0.00244 -0.00219 -0.11510 D88 3.04884 -0.00009 0.00000 -0.00432 -0.00396 3.04488 D89 0.12525 -0.00008 0.00000 -0.01028 -0.01053 0.11472 D90 -3.03644 0.00001 0.00000 -0.01002 -0.01039 -3.04683 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.175643 0.001800 NO RMS Displacement 0.040857 0.001200 NO Predicted change in Energy=-1.043934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026342 -0.642127 0.246055 2 6 0 -0.144018 0.182612 1.509798 3 6 0 2.441805 0.097991 0.658089 4 6 0 1.506233 -0.690470 -0.241633 5 1 0 -0.387111 -1.631823 0.362711 6 1 0 -0.571160 -0.150614 -0.514306 7 1 0 1.848710 -1.704911 -0.374588 8 1 0 1.562794 -0.220295 -1.217558 9 6 0 0.996954 -1.146914 2.938333 10 6 0 2.301260 -1.186601 2.507122 11 1 0 3.491352 -0.021038 0.463687 12 1 0 -1.106633 0.125449 1.982532 13 6 0 1.986176 1.228940 1.284915 14 1 0 2.682741 1.963292 1.641337 15 6 0 0.660042 1.272101 1.722823 16 1 0 0.355194 2.039769 2.407838 17 6 0 2.517010 -2.481273 1.820429 18 6 0 0.344229 -2.414873 2.537825 19 8 0 1.282467 -3.130876 1.793242 20 8 0 3.495248 -2.956752 1.334653 21 8 0 -0.755906 -2.826447 2.736159 22 1 0 0.622367 -0.599668 3.769646 23 1 0 3.126623 -0.675637 2.940798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518639 0.000000 3 C 2.559688 2.723793 0.000000 4 C 1.558927 2.559904 1.518705 0.000000 5 H 1.078912 2.160342 3.329004 2.199120 0.000000 6 H 1.084777 2.095349 3.242571 2.163644 1.731188 7 H 2.199029 3.329357 2.160703 1.078915 2.355386 8 H 2.163512 3.242531 2.095714 1.084755 2.879546 9 C 2.906073 2.260568 2.972691 3.252675 2.963883 10 C 3.253326 2.974691 2.255849 2.904113 3.467573 11 H 3.526954 3.788368 1.074016 2.210501 4.200869 12 H 2.210918 1.073952 3.787653 3.526996 2.495904 13 C 2.901908 2.383925 1.370969 2.498965 3.829741 14 H 3.973849 3.343455 2.122305 3.460087 4.897318 15 C 2.499338 1.370723 2.384716 2.902898 3.373309 16 H 3.460349 2.122433 3.344558 3.974770 4.267804 17 C 3.473405 3.778074 2.830069 2.912172 3.358634 18 C 2.914772 2.835869 3.774614 3.471197 2.424695 19 O 3.188340 3.618618 3.613615 3.185336 2.661028 20 O 4.309970 4.809421 3.301353 3.402483 4.215782 21 O 3.403496 3.306479 4.805836 4.306613 2.682609 22 H 3.573898 2.511219 3.671358 4.108506 3.700216 23 H 4.107859 3.671708 2.505641 3.571239 4.461743 6 7 8 9 10 6 H 0.000000 7 H 2.879432 0.000000 8 H 2.247927 1.731020 0.000000 9 C 3.920754 3.465876 4.295373 0.000000 10 C 4.295706 2.962719 3.918204 1.374311 0.000000 11 H 4.180581 2.497280 2.566247 3.689646 2.636377 12 H 2.568490 4.200034 4.181621 2.637715 3.689228 13 C 3.417650 3.373474 2.922654 3.058926 2.725419 14 H 4.438836 4.267936 3.767707 3.767951 3.288912 15 C 2.923136 3.830753 3.418779 2.728115 3.058421 16 H 3.767603 4.898481 4.439559 3.293665 3.769151 17 C 4.518822 2.422285 3.905370 2.311015 1.481307 18 C 3.909004 3.354051 4.517076 1.481276 2.310750 19 O 4.200318 2.655841 4.197020 2.308432 2.308196 20 O 5.275294 2.683226 4.211456 3.476891 2.435923 21 O 4.214230 4.209348 5.272596 2.436027 3.476754 22 H 4.469720 4.460959 5.089256 1.063426 2.181087 23 H 5.087926 3.699224 4.465963 2.181192 1.063195 11 12 13 14 15 11 H 0.000000 12 H 4.844565 0.000000 13 C 2.121889 3.357056 0.000000 14 H 2.445052 4.225333 1.073086 0.000000 15 C 3.357670 2.122122 1.397232 2.139087 0.000000 16 H 4.226362 2.445903 2.139744 2.451703 1.073076 17 C 2.973692 4.466773 3.786058 4.451258 4.188756 18 C 4.465073 2.977681 4.188454 5.043873 3.789162 19 O 4.039551 4.043177 4.445401 5.285299 4.447311 20 O 3.062191 5.576470 4.449695 4.996104 5.106101 21 O 5.574374 3.066700 5.106005 5.997043 4.453073 22 H 4.415343 2.590176 3.373080 3.917091 2.773882 23 H 2.587973 4.413668 2.769473 2.974823 3.370633 16 17 18 19 20 16 H 0.000000 17 C 5.045624 0.000000 18 C 4.456551 2.289114 0.000000 19 O 5.288963 1.395284 1.395477 0.000000 20 O 5.998074 1.191221 3.416164 2.266500 0.000000 21 O 5.002239 3.416092 1.191229 2.266437 4.478114 22 H 2.982034 3.305988 2.211270 3.278555 4.442801 23 H 3.916413 2.210696 3.305911 3.278108 2.814084 21 22 23 21 O 0.000000 22 H 2.815365 0.000000 23 H 4.443185 2.638950 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.939838 0.780418 1.441504 2 6 0 -1.373990 1.361240 0.107179 3 6 0 -1.367179 -1.362544 0.108424 4 6 0 -0.936093 -0.778505 1.442413 5 1 0 0.011617 1.181182 1.754829 6 1 0 -1.668542 1.123676 2.168075 7 1 0 0.017178 -1.174197 1.756671 8 1 0 -1.663176 -1.124244 2.169398 9 6 0 0.384152 0.687273 -1.143770 10 6 0 0.384263 -0.687038 -1.142575 11 1 0 -1.239851 -2.423149 -0.002989 12 1 0 -1.246895 2.421408 -0.007987 13 6 0 -2.296654 -0.701524 -0.652289 14 1 0 -2.848817 -1.230267 -1.405322 15 6 0 -2.299601 0.695703 -0.653862 16 1 0 -2.855282 1.221427 -1.406408 17 6 0 1.436877 -1.143746 -0.205723 18 6 0 1.436147 1.145367 -0.206950 19 8 0 1.967391 0.001181 0.389687 20 8 0 1.815781 -2.238032 0.073524 21 8 0 1.813370 2.240082 0.072924 22 1 0 0.076600 1.318700 -1.942259 23 1 0 0.076326 -1.320248 -1.939195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023361 0.9019150 0.6872720 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4661532254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603587118 A.U. after 16 cycles Convg = 0.9331D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197307 0.000178265 -0.000146308 2 6 0.000023867 -0.000307342 0.000801201 3 6 0.000275330 0.000124245 0.000189515 4 6 -0.000341242 0.000165976 -0.000032701 5 1 -0.000085083 0.000026392 0.000036673 6 1 -0.000030874 -0.000027404 -0.000005987 7 1 0.000076783 0.000036695 -0.000016955 8 1 0.000041962 0.000009038 0.000003249 9 6 0.000239709 0.000212423 -0.000469258 10 6 -0.000403931 0.000298190 -0.000403100 11 1 0.000029217 -0.000240420 0.000199993 12 1 -0.000050655 -0.000068379 -0.000019758 13 6 -0.000446557 -0.000236286 0.000363864 14 1 -0.000009625 0.000165628 -0.000189019 15 6 0.000446252 -0.000309684 -0.000386941 16 1 0.000025339 0.000057519 -0.000037550 17 6 0.000188188 -0.000264252 0.000138276 18 6 -0.000197796 0.000009067 -0.000016102 19 8 -0.000010066 0.000085010 -0.000109250 20 8 0.000035098 0.000036738 0.000054384 21 8 0.000017611 -0.000012320 0.000166857 22 1 -0.000195613 0.000043793 -0.000150182 23 1 0.000174779 0.000017107 0.000029101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801201 RMS 0.000214602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405370 RMS 0.000079229 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 36 37 39 40 41 43 44 45 46 47 48 49 Eigenvalues --- -0.06532 0.00110 0.00334 0.00731 0.01110 Eigenvalues --- 0.01338 0.01422 0.01511 0.01763 0.01891 Eigenvalues --- 0.02219 0.02547 0.02630 0.02980 0.03418 Eigenvalues --- 0.03608 0.04055 0.04283 0.04292 0.04455 Eigenvalues --- 0.04718 0.05056 0.05373 0.05793 0.07081 Eigenvalues --- 0.07202 0.07545 0.07998 0.08488 0.08615 Eigenvalues --- 0.10061 0.11856 0.12154 0.13263 0.13824 Eigenvalues --- 0.15838 0.16838 0.19187 0.20366 0.22850 Eigenvalues --- 0.23175 0.23806 0.27001 0.27820 0.28554 Eigenvalues --- 0.30308 0.31331 0.32325 0.34744 0.35325 Eigenvalues --- 0.35665 0.36605 0.37001 0.37766 0.37896 Eigenvalues --- 0.37996 0.38192 0.38318 0.38374 0.42398 Eigenvalues --- 0.65012 1.03223 1.043461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00089 0.00545 0.00206 -0.00213 0.49044 R6 R7 R8 R9 R10 1 0.00094 -0.10825 0.20616 0.00952 0.48811 R11 R12 R13 R14 R15 1 0.00381 -0.12201 0.18878 0.00065 -0.00175 R16 R17 R18 R19 R20 1 -0.08787 0.00276 -0.02195 0.01748 -0.04280 R21 R22 R23 R24 R25 1 0.00074 0.15531 -0.00078 -0.00440 -0.00401 R26 R27 A1 A2 A3 1 -0.00167 -0.00356 0.00107 0.01146 -0.01441 A4 A5 A6 A7 A8 1 0.01229 -0.00803 -0.00496 -0.05038 -0.00154 A9 A10 A11 A12 A13 1 0.05444 -0.07598 -0.01842 -0.02306 -0.01499 A14 A15 A16 A17 A18 1 -0.00192 -0.02210 -0.04595 0.00455 0.05679 A19 A20 A21 A22 A23 1 -0.07334 -0.01827 -0.03253 -0.02074 0.00260 A24 A25 A26 A27 A28 1 -0.03569 0.00833 -0.00121 -0.01497 0.02252 A29 A30 A31 A32 A33 1 -0.01499 -0.00241 -0.02277 -0.00978 0.02546 A34 A35 A36 A37 A38 1 0.03497 0.01982 -0.01919 -0.02254 -0.00500 A39 A40 A41 A42 A43 1 0.05450 0.03703 0.02306 -0.00513 -0.01347 A44 A45 A46 A47 A48 1 0.00063 0.01526 -0.01439 0.00689 -0.00866 A49 A50 A51 A52 A53 1 0.00153 -0.00606 0.00306 0.00298 -0.01470 D1 D2 D3 D4 D5 1 -0.05228 -0.00367 -0.09615 -0.05127 -0.02573 D6 D7 D8 D9 D10 1 0.02288 -0.06960 -0.02472 -0.03406 0.01455 D11 D12 D13 D14 D15 1 -0.07793 -0.03305 0.00400 0.03992 0.02710 D16 D17 D18 D19 D20 1 -0.02214 0.01377 0.00095 -0.01824 0.01768 D21 D22 D23 D24 D25 1 0.00486 0.03970 0.02148 0.02122 0.00300 D26 D27 D28 D29 D30 1 -0.00224 -0.02045 0.09356 0.08891 0.03179 D31 D32 D33 D34 D35 1 0.02714 -0.00671 -0.01136 0.00601 0.00136 D36 D37 D38 D39 D40 1 0.04181 0.01873 0.01881 -0.00260 -0.02568 D41 D42 D43 D44 D45 1 -0.02560 0.09339 0.07031 0.07039 0.03327 D46 D47 D48 D49 D50 1 0.01019 0.01027 -0.00517 -0.02366 0.00614 D51 D52 D53 D54 D55 1 -0.01235 0.03771 0.01922 -0.09807 -0.11590 D56 D57 D58 D59 D60 1 -0.03643 -0.05425 0.00883 -0.00900 -0.00569 D61 D62 D63 D64 D65 1 -0.02351 -0.01408 0.02100 -0.17686 -0.02423 D66 D67 D68 D69 D70 1 0.01084 -0.18701 0.15716 0.19223 -0.00563 D71 D72 D73 D74 D75 1 -0.00170 -0.00093 0.02054 0.02132 -0.15124 D76 D77 D78 D79 D80 1 -0.15046 -0.00746 -0.02167 -0.03810 -0.05231 D81 D82 D83 D84 D85 1 0.15066 0.13644 0.01500 0.02390 -0.00808 D86 D87 D88 D89 D90 1 0.00083 0.05334 0.06615 -0.04776 -0.04843 RFO step: Lambda0=4.517504110D-06 Lambda=-9.12875491D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113327 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86981 -0.00004 0.00000 0.00001 0.00001 2.86982 R2 2.94594 -0.00005 0.00000 -0.00033 -0.00033 2.94561 R3 2.03885 0.00001 0.00000 0.00013 0.00013 2.03897 R4 2.04993 0.00001 0.00000 0.00001 0.00001 2.04994 R5 4.27185 -0.00027 0.00000 0.00236 0.00236 4.27421 R6 2.02948 0.00004 0.00000 0.00005 0.00005 2.02953 R7 2.59029 -0.00009 0.00000 -0.00120 -0.00120 2.58909 R8 4.74552 -0.00028 0.00000 -0.00368 -0.00368 4.74183 R9 2.86994 0.00006 0.00000 0.00068 0.00068 2.87062 R10 4.26294 -0.00020 0.00000 0.00527 0.00527 4.26820 R11 2.02960 0.00002 0.00000 -0.00002 -0.00002 2.02957 R12 2.59076 -0.00012 0.00000 -0.00152 -0.00152 2.58924 R13 4.73497 -0.00011 0.00000 0.00124 0.00124 4.73622 R14 2.03885 -0.00001 0.00000 0.00008 0.00008 2.03893 R15 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R16 2.59707 -0.00009 0.00000 -0.00142 -0.00142 2.59565 R17 2.79921 0.00000 0.00000 -0.00030 -0.00030 2.79890 R18 2.00958 0.00007 0.00000 -0.00017 -0.00017 2.00941 R19 2.79926 0.00009 0.00000 0.00059 0.00059 2.79986 R20 2.00915 0.00018 0.00000 0.00024 0.00024 2.00939 R21 2.02784 0.00004 0.00000 0.00006 0.00006 2.02789 R22 2.64039 -0.00041 0.00000 0.00045 0.00045 2.64083 R23 2.02782 0.00001 0.00000 -0.00001 -0.00001 2.02781 R24 2.63671 0.00006 0.00000 0.00018 0.00018 2.63688 R25 2.25108 -0.00001 0.00000 -0.00009 -0.00009 2.25100 R26 2.63707 0.00008 0.00000 0.00032 0.00032 2.63739 R27 2.25110 0.00002 0.00000 -0.00005 -0.00005 2.25104 A1 1.96455 -0.00003 0.00000 0.00022 0.00022 1.96478 A2 1.94465 -0.00005 0.00000 -0.00012 -0.00012 1.94453 A3 1.84983 0.00002 0.00000 -0.00036 -0.00036 1.84947 A4 1.94890 0.00005 0.00000 0.00050 0.00050 1.94940 A5 1.89405 0.00003 0.00000 0.00007 0.00007 1.89412 A6 1.85495 -0.00002 0.00000 -0.00039 -0.00039 1.85456 A7 1.72121 0.00008 0.00000 -0.00032 -0.00032 1.72088 A8 2.02411 0.00001 0.00000 -0.00009 -0.00009 2.02402 A9 2.08883 -0.00017 0.00000 -0.00061 -0.00062 2.08822 A10 2.14772 0.00012 0.00000 0.00000 0.00000 2.14772 A11 1.71422 0.00003 0.00000 0.00053 0.00052 1.71474 A12 1.64405 -0.00005 0.00000 -0.00113 -0.00113 1.64292 A13 2.09403 0.00013 0.00000 0.00110 0.00110 2.09512 A14 1.43119 -0.00002 0.00000 0.00026 0.00026 1.43145 A15 1.49946 0.00002 0.00000 -0.00074 -0.00074 1.49872 A16 1.72295 0.00004 0.00000 -0.00088 -0.00088 1.72208 A17 2.02331 0.00004 0.00000 0.00062 0.00062 2.02393 A18 2.08795 -0.00015 0.00000 -0.00047 -0.00047 2.08748 A19 2.15052 0.00009 0.00000 -0.00088 -0.00088 2.14964 A20 1.71746 -0.00006 0.00000 -0.00192 -0.00192 1.71554 A21 1.64515 0.00000 0.00000 -0.00105 -0.00105 1.64410 A22 2.09318 0.00012 0.00000 0.00146 0.00146 2.09464 A23 1.43397 -0.00009 0.00000 -0.00161 -0.00161 1.43236 A24 1.49973 0.00003 0.00000 -0.00077 -0.00077 1.49896 A25 1.96424 0.00005 0.00000 0.00086 0.00086 1.96509 A26 1.94877 -0.00001 0.00000 -0.00002 -0.00002 1.94876 A27 1.89389 0.00005 0.00000 0.00017 0.00017 1.89406 A28 1.94508 -0.00006 0.00000 -0.00062 -0.00062 1.94446 A29 1.85026 -0.00003 0.00000 -0.00031 -0.00031 1.84995 A30 1.85471 0.00000 0.00000 -0.00013 -0.00013 1.85458 A31 1.87310 0.00007 0.00000 0.00093 0.00093 1.87403 A32 1.68119 0.00001 0.00000 -0.00030 -0.00031 1.68088 A33 1.88457 0.00006 0.00000 0.00086 0.00086 1.88543 A34 2.20737 0.00006 0.00000 0.00142 0.00142 2.20879 A35 2.09053 -0.00015 0.00000 -0.00105 -0.00105 2.08948 A36 1.87535 -0.00001 0.00000 -0.00045 -0.00045 1.87489 A37 1.67967 0.00011 0.00000 0.00124 0.00124 1.68091 A38 1.88486 0.00001 0.00000 -0.00038 -0.00038 1.88448 A39 2.20793 0.00003 0.00000 0.00086 0.00086 2.20880 A40 2.08986 -0.00009 0.00000 0.00023 0.00023 2.09009 A41 2.09516 0.00002 0.00000 0.00066 0.00066 2.09581 A42 2.07625 0.00003 0.00000 0.00023 0.00023 2.07648 A43 2.08387 -0.00003 0.00000 -0.00038 -0.00039 2.08348 A44 2.07543 0.00020 0.00000 0.00139 0.00139 2.07682 A45 2.09575 -0.00003 0.00000 -0.00007 -0.00007 2.09569 A46 2.08496 -0.00016 0.00000 -0.00124 -0.00124 2.08372 A47 1.86197 -0.00005 0.00000 -0.00003 -0.00003 1.86194 A48 2.28831 -0.00005 0.00000 -0.00030 -0.00030 2.28801 A49 2.13273 0.00009 0.00000 0.00033 0.00033 2.13306 A50 1.86210 -0.00004 0.00000 -0.00040 -0.00040 1.86169 A51 2.28854 -0.00006 0.00000 -0.00003 -0.00003 2.28851 A52 2.13234 0.00010 0.00000 0.00047 0.00047 2.13280 A53 1.92369 0.00001 0.00000 -0.00030 -0.00030 1.92339 D1 -1.16887 0.00007 0.00000 -0.00002 -0.00002 -1.16890 D2 -2.97651 -0.00001 0.00000 -0.00043 -0.00043 -2.97694 D3 0.57436 0.00002 0.00000 -0.00171 -0.00171 0.57265 D4 -1.27298 0.00004 0.00000 -0.00014 -0.00014 -1.27312 D5 1.03596 0.00007 0.00000 0.00072 0.00072 1.03668 D6 -0.77168 -0.00001 0.00000 0.00032 0.00032 -0.77136 D7 2.77919 0.00002 0.00000 -0.00096 -0.00096 2.77823 D8 0.93185 0.00004 0.00000 0.00061 0.00061 0.93245 D9 3.04645 0.00004 0.00000 -0.00001 -0.00001 3.04644 D10 1.23881 -0.00004 0.00000 -0.00041 -0.00041 1.23840 D11 -1.49350 -0.00002 0.00000 -0.00169 -0.00169 -1.49519 D12 2.94234 0.00000 0.00000 -0.00012 -0.00012 2.94222 D13 0.00026 -0.00001 0.00000 -0.00002 -0.00002 0.00024 D14 2.20301 -0.00005 0.00000 -0.00018 -0.00018 2.20284 D15 -2.04172 -0.00002 0.00000 -0.00025 -0.00025 -2.04197 D16 -2.20228 0.00004 0.00000 -0.00043 -0.00043 -2.20271 D17 0.00047 0.00000 0.00000 -0.00059 -0.00059 -0.00012 D18 2.03892 0.00003 0.00000 -0.00066 -0.00066 2.03826 D19 2.04200 0.00002 0.00000 -0.00029 -0.00029 2.04171 D20 -2.03843 -0.00002 0.00000 -0.00045 -0.00045 -2.03888 D21 0.00001 0.00001 0.00000 -0.00052 -0.00052 -0.00050 D22 1.10033 -0.00003 0.00000 -0.00040 -0.00040 1.09993 D23 -0.83859 -0.00012 0.00000 -0.00143 -0.00143 -0.84002 D24 -3.12342 0.00001 0.00000 -0.00044 -0.00044 -3.12386 D25 1.22085 -0.00008 0.00000 -0.00147 -0.00147 1.21938 D26 -1.00949 0.00014 0.00000 0.00054 0.00054 -1.00895 D27 -2.94841 0.00005 0.00000 -0.00050 -0.00049 -2.94890 D28 -0.60972 -0.00009 0.00000 0.00134 0.00134 -0.60838 D29 2.78091 -0.00008 0.00000 0.00114 0.00114 2.78205 D30 1.17753 -0.00007 0.00000 0.00016 0.00016 1.17769 D31 -1.71503 -0.00005 0.00000 -0.00004 -0.00004 -1.71507 D32 2.95763 -0.00003 0.00000 0.00031 0.00031 2.95794 D33 0.06507 -0.00002 0.00000 0.00011 0.00011 0.06518 D34 1.59052 0.00001 0.00000 0.00066 0.00066 1.59118 D35 -1.30204 0.00002 0.00000 0.00046 0.00046 -1.30158 D36 1.17020 -0.00006 0.00000 -0.00031 -0.00031 1.16989 D37 -1.03455 -0.00004 0.00000 -0.00047 -0.00047 -1.03502 D38 -3.04522 0.00001 0.00000 0.00017 0.00017 -3.04505 D39 2.98227 -0.00009 0.00000 -0.00281 -0.00281 2.97946 D40 0.77752 -0.00007 0.00000 -0.00297 -0.00297 0.77455 D41 -1.23315 -0.00003 0.00000 -0.00233 -0.00233 -1.23548 D42 -0.57516 -0.00004 0.00000 0.00158 0.00158 -0.57359 D43 -2.77991 -0.00002 0.00000 0.00142 0.00142 -2.77850 D44 1.49260 0.00003 0.00000 0.00206 0.00206 1.49466 D45 1.27400 -0.00005 0.00000 -0.00061 -0.00061 1.27340 D46 -0.93074 -0.00003 0.00000 -0.00077 -0.00077 -0.93151 D47 -2.94141 0.00001 0.00000 -0.00013 -0.00012 -2.94154 D48 -1.09821 0.00005 0.00000 0.00043 0.00043 -1.09778 D49 0.84097 0.00010 0.00000 0.00038 0.00038 0.84136 D50 3.12513 0.00002 0.00000 0.00049 0.00049 3.12561 D51 -1.21888 0.00007 0.00000 0.00044 0.00044 -1.21844 D52 1.01126 -0.00010 0.00000 -0.00045 -0.00045 1.01081 D53 2.95044 -0.00005 0.00000 -0.00049 -0.00049 2.94995 D54 -2.78234 0.00010 0.00000 0.00027 0.00027 -2.78207 D55 0.61229 0.00005 0.00000 -0.00190 -0.00190 0.61039 D56 1.71107 0.00009 0.00000 0.00202 0.00202 1.71309 D57 -1.17748 0.00004 0.00000 -0.00015 -0.00015 -1.17763 D58 -0.07333 0.00013 0.00000 0.00461 0.00461 -0.06871 D59 -2.96188 0.00008 0.00000 0.00244 0.00244 -2.95944 D60 1.29736 0.00002 0.00000 0.00198 0.00198 1.29935 D61 -1.59119 -0.00003 0.00000 -0.00019 -0.00019 -1.59138 D62 -0.00135 0.00003 0.00000 0.00032 0.00032 -0.00103 D63 -1.79586 -0.00009 0.00000 -0.00074 -0.00074 -1.79660 D64 1.82076 0.00004 0.00000 -0.00232 -0.00233 1.81843 D65 1.79385 0.00009 0.00000 0.00069 0.00069 1.79454 D66 -0.00066 -0.00003 0.00000 -0.00037 -0.00037 -0.00103 D67 -2.66723 0.00010 0.00000 -0.00195 -0.00195 -2.66918 D68 -1.82297 -0.00001 0.00000 0.00308 0.00308 -1.81989 D69 2.66571 -0.00013 0.00000 0.00202 0.00202 2.66773 D70 -0.00086 0.00000 0.00000 0.00044 0.00044 -0.00042 D71 1.86086 0.00008 0.00000 0.00027 0.00027 1.86112 D72 -1.25831 0.00000 0.00000 -0.00178 -0.00178 -1.26009 D73 -0.06846 -0.00001 0.00000 -0.00082 -0.00082 -0.06928 D74 3.09555 -0.00009 0.00000 -0.00287 -0.00287 3.09269 D75 -2.77231 0.00002 0.00000 -0.00377 -0.00376 -2.77607 D76 0.39171 -0.00006 0.00000 -0.00581 -0.00581 0.38590 D77 -1.86166 0.00003 0.00000 0.00155 0.00155 -1.86011 D78 1.25928 0.00001 0.00000 0.00137 0.00137 1.26065 D79 0.06956 0.00006 0.00000 0.00145 0.00145 0.07101 D80 -3.09269 0.00005 0.00000 0.00127 0.00127 -3.09142 D81 2.77396 -0.00002 0.00000 0.00312 0.00312 2.77708 D82 -0.38829 -0.00004 0.00000 0.00294 0.00294 -0.38534 D83 -0.00174 0.00001 0.00000 0.00028 0.00028 -0.00146 D84 2.89239 0.00002 0.00000 0.00064 0.00064 2.89303 D85 -2.89195 -0.00005 0.00000 -0.00203 -0.00203 -2.89398 D86 0.00218 -0.00004 0.00000 -0.00167 -0.00167 0.00051 D87 -0.11510 -0.00007 0.00000 -0.00199 -0.00199 -0.11709 D88 3.04488 -0.00005 0.00000 -0.00182 -0.00182 3.04306 D89 0.11472 0.00005 0.00000 0.00174 0.00174 0.11646 D90 -3.04683 0.00012 0.00000 0.00355 0.00355 -3.04328 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-2.305796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026243 -0.641620 0.245640 2 6 0 -0.144685 0.182747 1.509553 3 6 0 2.442427 0.099639 0.656881 4 6 0 1.505911 -0.689064 -0.242253 5 1 0 -0.387271 -1.631401 0.361970 6 1 0 -0.571678 -0.150067 -0.514375 7 1 0 1.848973 -1.703341 -0.375270 8 1 0 1.562181 -0.218947 -1.218224 9 6 0 0.997887 -1.147534 2.938082 10 6 0 2.301631 -1.187422 2.507581 11 1 0 3.492024 -0.020970 0.463798 12 1 0 -1.107450 0.125102 1.981985 13 6 0 1.986402 1.228760 1.284958 14 1 0 2.681936 1.964298 1.641039 15 6 0 0.660009 1.270898 1.722932 16 1 0 0.355987 2.038339 2.408564 17 6 0 2.517175 -2.482931 1.821726 18 6 0 0.344181 -2.415017 2.538263 19 8 0 1.281945 -3.131368 1.793098 20 8 0 3.495774 -2.959225 1.337590 21 8 0 -0.755468 -2.826646 2.738998 22 1 0 0.621340 -0.598998 3.767542 23 1 0 3.127247 -0.675397 2.939833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518642 0.000000 3 C 2.560572 2.725271 0.000000 4 C 1.558752 2.559950 1.519064 0.000000 5 H 1.078978 2.160308 3.330264 2.199369 0.000000 6 H 1.084784 2.095083 3.243304 2.163548 1.730994 7 H 2.198892 3.329348 2.160616 1.078955 2.355735 8 H 2.163483 3.242764 2.095793 1.084756 2.879654 9 C 2.906766 2.261816 2.974225 3.253124 2.964650 10 C 3.254484 2.976219 2.258636 2.905705 3.468567 11 H 3.527668 3.789559 1.074003 2.211222 4.201522 12 H 2.210886 1.073980 3.789218 3.527004 2.495679 13 C 2.901849 2.384558 1.370166 2.498258 3.829720 14 H 3.973746 3.343800 2.122001 3.459791 4.897459 15 C 2.498355 1.370086 2.384393 2.901544 3.372293 16 H 3.459646 2.121819 3.343678 3.973397 4.267080 17 C 3.475517 3.780052 2.834099 2.915583 3.360328 18 C 2.915844 2.836479 3.777000 3.472723 2.425970 19 O 3.189085 3.619258 3.616228 3.187109 2.661637 20 O 4.312922 4.811912 3.305987 3.407212 4.218174 21 O 3.406207 3.307724 4.808834 4.309403 2.685972 22 H 3.572079 2.509269 3.671602 4.107193 3.698794 23 H 4.108046 3.672554 2.506298 3.571357 4.462193 6 7 8 9 10 6 H 0.000000 7 H 2.879507 0.000000 8 H 2.247999 1.730968 0.000000 9 C 3.921471 3.465772 4.295997 0.000000 10 C 4.297002 2.963427 3.919994 1.373561 0.000000 11 H 4.181765 2.496803 2.567623 3.689438 2.637176 12 H 2.567993 4.200035 4.181703 2.639350 3.690637 13 C 3.417973 3.372308 2.922626 3.058881 2.726190 14 H 4.438733 4.267424 3.767731 3.768533 3.290724 15 C 2.922625 3.829124 3.418180 2.727556 3.058420 16 H 3.767394 4.896827 4.438901 3.292751 3.768404 17 C 4.521132 2.425087 3.908828 2.310363 1.481621 18 C 3.909911 3.355527 4.518567 1.481115 2.310745 19 O 4.201013 2.657555 4.198665 2.308090 2.308500 20 O 5.278760 2.687580 4.216644 3.476096 2.436010 21 O 4.216906 4.212315 5.275529 2.435838 3.476559 22 H 4.467622 4.459770 5.087975 1.063335 2.181082 23 H 5.088180 3.698724 4.466231 2.181075 1.063322 11 12 13 14 15 11 H 0.000000 12 H 4.845761 0.000000 13 C 2.122034 3.357950 0.000000 14 H 2.446105 4.225912 1.073116 0.000000 15 C 3.357776 2.122232 1.397468 2.139089 0.000000 16 H 4.225826 2.446240 2.139197 2.450432 1.073073 17 C 2.975828 4.468270 3.787676 4.453947 4.189280 18 C 4.465847 2.978067 4.188649 5.044652 3.788204 19 O 4.040552 4.043450 4.445805 5.286673 4.446535 20 O 3.065431 5.578351 4.451987 4.999549 5.107249 21 O 5.575800 3.067536 5.106702 5.997867 4.452621 22 H 4.414711 2.588677 3.371545 3.916447 2.770999 23 H 2.586907 4.414854 2.768746 2.975426 3.369893 16 17 18 19 20 16 H 0.000000 17 C 5.045493 0.000000 18 C 4.455260 2.289093 0.000000 19 O 5.287917 1.395379 1.395648 0.000000 20 O 5.998408 1.191176 3.416185 2.266751 0.000000 21 O 5.001259 3.416098 1.191201 2.266856 4.478235 22 H 2.978721 3.305994 2.210400 3.278372 4.442714 23 H 3.914907 2.211228 3.306508 3.279014 2.814048 21 22 23 21 O 0.000000 22 H 2.813524 0.000000 23 H 4.443387 2.640172 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.942037 0.780531 1.441198 2 6 0 -1.374793 1.361709 0.106571 3 6 0 -1.369460 -1.363556 0.108259 4 6 0 -0.939135 -0.778218 1.442333 5 1 0 0.009127 1.181351 1.755561 6 1 0 -1.671306 1.124362 2.166940 7 1 0 0.013775 -1.174379 1.757238 8 1 0 -1.666754 -1.123632 2.168939 9 6 0 0.385210 0.686114 -1.143138 10 6 0 0.385761 -0.687446 -1.142146 11 1 0 -1.240088 -2.423852 -0.003634 12 1 0 -1.247306 2.421902 -0.008192 13 6 0 -2.296287 -0.701991 -0.653763 14 1 0 -2.849119 -1.229974 -1.406883 15 6 0 -2.298336 0.695475 -0.655227 16 1 0 -2.852997 1.220455 -1.409039 17 6 0 1.438684 -1.143519 -0.204835 18 6 0 1.436113 1.145572 -0.206011 19 8 0 1.967080 0.001764 0.391995 20 8 0 1.818706 -2.237593 0.073526 21 8 0 1.813828 2.240639 0.071693 22 1 0 0.076360 1.318721 -1.940070 23 1 0 0.077088 -1.321450 -1.938019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021494 0.9012479 0.6868489 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3390882877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603589891 A.U. after 10 cycles Convg = 0.9559D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042728 0.000139694 -0.000049848 2 6 0.000010008 -0.000135706 0.000295299 3 6 0.000039397 -0.000015457 -0.000140302 4 6 0.000008007 0.000003407 0.000024729 5 1 0.000011752 0.000004320 0.000016329 6 1 -0.000005504 -0.000025482 -0.000031605 7 1 0.000031272 0.000007980 -0.000014482 8 1 0.000025875 0.000014123 0.000007058 9 6 0.000135864 0.000155445 -0.000030273 10 6 -0.000325227 -0.000108005 -0.000050723 11 1 -0.000000834 -0.000120704 0.000084575 12 1 0.000017702 -0.000022988 0.000043700 13 6 -0.000171425 -0.000031645 0.000179997 14 1 0.000013712 0.000056073 -0.000072526 15 6 0.000078438 0.000026150 -0.000132279 16 1 -0.000023629 0.000055372 0.000005980 17 6 0.000098820 0.000039168 -0.000049990 18 6 0.000025197 -0.000146822 -0.000028620 19 8 -0.000028221 0.000036868 -0.000010099 20 8 0.000025469 -0.000016453 0.000035191 21 8 0.000025631 0.000024690 0.000026229 22 1 -0.000078133 0.000093466 -0.000080617 23 1 0.000043099 -0.000033495 -0.000027723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325227 RMS 0.000086111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113078 RMS 0.000032055 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 36 37 39 40 41 43 44 45 46 47 48 49 50 Eigenvalues --- -0.05533 0.00119 0.00318 0.00715 0.00987 Eigenvalues --- 0.01159 0.01378 0.01485 0.01781 0.01877 Eigenvalues --- 0.02082 0.02392 0.02583 0.02855 0.03103 Eigenvalues --- 0.03607 0.04056 0.04295 0.04302 0.04449 Eigenvalues --- 0.04719 0.05067 0.05385 0.05865 0.07089 Eigenvalues --- 0.07213 0.07533 0.08080 0.08446 0.08548 Eigenvalues --- 0.09878 0.11873 0.12304 0.13256 0.13820 Eigenvalues --- 0.15862 0.16844 0.19252 0.20374 0.22859 Eigenvalues --- 0.23217 0.23806 0.27004 0.27820 0.28612 Eigenvalues --- 0.30336 0.31357 0.32370 0.34793 0.35328 Eigenvalues --- 0.35671 0.36605 0.37003 0.37764 0.37896 Eigenvalues --- 0.37996 0.38196 0.38321 0.38376 0.42608 Eigenvalues --- 0.65043 1.03223 1.043471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00504 0.00650 0.00199 -0.00149 0.49754 R6 R7 R8 R9 R10 1 0.00113 -0.10779 0.22873 0.00070 0.49237 R11 R12 R13 R14 R15 1 0.00393 -0.11652 0.20192 0.00060 -0.00154 R16 R17 R18 R19 R20 1 -0.09257 0.01261 -0.01557 0.01462 -0.04094 R21 R22 R23 R24 R25 1 0.00232 0.14829 0.00190 -0.00289 -0.00402 R26 R27 A1 A2 A3 1 -0.00316 -0.00435 0.00716 0.00647 -0.01093 A4 A5 A6 A7 A8 1 0.00501 -0.00596 -0.00380 -0.05415 0.00421 A9 A10 A11 A12 A13 1 0.04635 -0.08009 -0.01535 -0.01948 -0.01403 A14 A15 A16 A17 A18 1 0.00168 -0.01768 -0.04821 0.00218 0.05539 A19 A20 A21 A22 A23 1 -0.07780 -0.01119 -0.03172 -0.01969 0.00630 A24 A25 A26 A27 A28 1 -0.02916 0.00517 -0.00218 -0.00888 0.02226 A29 A30 A31 A32 A33 1 -0.01528 -0.00340 -0.02227 -0.00195 0.01694 A34 A35 A36 A37 A38 1 0.03375 0.02184 -0.01750 -0.02734 0.00480 A39 A40 A41 A42 A43 1 0.05702 0.02235 0.01816 0.00116 -0.01554 A44 A45 A46 A47 A48 1 -0.00036 0.01872 -0.01640 0.00311 -0.00726 A49 A50 A51 A52 A53 1 0.00406 -0.00399 -0.00095 0.00482 -0.01414 D1 D2 D3 D4 D5 1 -0.04824 -0.00269 -0.09221 -0.04376 -0.03062 D6 D7 D8 D9 D10 1 0.01492 -0.07459 -0.02614 -0.03808 0.00746 D11 D12 D13 D14 D15 1 -0.08205 -0.03361 0.00005 0.03235 0.02150 D16 D17 D18 D19 D20 1 -0.01840 0.01390 0.00304 -0.01300 0.01930 D21 D22 D23 D24 D25 1 0.00845 0.03163 0.01949 0.01896 0.00682 D26 D27 D28 D29 D30 1 -0.00222 -0.01436 0.09157 0.08509 0.02588 D31 D32 D33 D34 D35 1 0.01940 -0.00668 -0.01317 -0.00065 -0.00714 D36 D37 D38 D39 D40 1 0.04553 0.02643 0.02799 0.00736 -0.01174 D41 D42 D43 D44 D45 1 -0.01018 0.09792 0.07882 0.08037 0.04257 D46 D47 D48 D49 D50 1 0.02347 0.02502 -0.01188 -0.02127 0.00052 D51 D52 D53 D54 D55 1 -0.00887 0.02947 0.02007 -0.10259 -0.11733 D56 D57 D58 D59 D60 1 -0.03845 -0.05319 -0.00218 -0.01692 -0.00865 D61 D62 D63 D64 D65 1 -0.02339 -0.01192 0.02397 -0.16565 -0.01643 D66 D67 D68 D69 D70 1 0.01946 -0.17017 0.14951 0.18540 -0.00423 D71 D72 D73 D74 D75 1 -0.00733 -0.00043 0.01337 0.02028 -0.14312 D76 D77 D78 D79 D80 1 -0.13621 -0.01702 -0.02225 -0.04536 -0.05059 D81 D82 D83 D84 D85 1 0.14060 0.13537 0.01930 0.03080 -0.00023 D86 D87 D88 D89 D90 1 0.01128 0.05619 0.06102 -0.04507 -0.05129 RFO step: Lambda0=2.762483895D-07 Lambda=-3.65489570D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131786 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86982 0.00004 0.00000 0.00054 0.00054 2.87035 R2 2.94561 0.00000 0.00000 0.00037 0.00037 2.94598 R3 2.03897 -0.00001 0.00000 0.00004 0.00004 2.03901 R4 2.04994 0.00001 0.00000 0.00000 0.00000 2.04995 R5 4.27421 -0.00006 0.00000 -0.00230 -0.00230 4.27191 R6 2.02953 0.00000 0.00000 -0.00004 -0.00004 2.02949 R7 2.58909 0.00001 0.00000 -0.00004 -0.00004 2.58905 R8 4.74183 -0.00011 0.00000 -0.00523 -0.00523 4.73660 R9 2.87062 -0.00011 0.00000 -0.00095 -0.00095 2.86966 R10 4.26820 -0.00002 0.00000 0.00450 0.00450 4.27270 R11 2.02957 0.00000 0.00000 -0.00009 -0.00009 2.02948 R12 2.58924 0.00010 0.00000 0.00005 0.00005 2.58929 R13 4.73622 -0.00002 0.00000 -0.00064 -0.00064 4.73557 R14 2.03893 0.00000 0.00000 0.00003 0.00003 2.03896 R15 2.04989 0.00000 0.00000 0.00006 0.00006 2.04995 R16 2.59565 -0.00011 0.00000 -0.00093 -0.00093 2.59473 R17 2.79890 0.00008 0.00000 0.00083 0.00083 2.79973 R18 2.00941 0.00006 0.00000 0.00005 0.00006 2.00947 R19 2.79986 -0.00001 0.00000 -0.00072 -0.00072 2.79914 R20 2.00939 0.00002 0.00000 0.00003 0.00003 2.00942 R21 2.02789 0.00002 0.00000 0.00005 0.00005 2.02794 R22 2.64083 -0.00009 0.00000 0.00000 -0.00001 2.64083 R23 2.02781 0.00005 0.00000 0.00015 0.00015 2.02797 R24 2.63688 0.00000 0.00000 0.00039 0.00039 2.63728 R25 2.25100 0.00001 0.00000 -0.00002 -0.00002 2.25098 R26 2.63739 -0.00002 0.00000 -0.00023 -0.00023 2.63716 R27 2.25104 -0.00003 0.00000 -0.00007 -0.00007 2.25097 A1 1.96478 0.00004 0.00000 0.00072 0.00072 1.96549 A2 1.94453 -0.00002 0.00000 -0.00003 -0.00003 1.94450 A3 1.84947 0.00001 0.00000 0.00011 0.00011 1.84959 A4 1.94940 -0.00003 0.00000 -0.00046 -0.00046 1.94894 A5 1.89412 0.00000 0.00000 -0.00045 -0.00045 1.89367 A6 1.85456 0.00000 0.00000 0.00009 0.00009 1.85465 A7 1.72088 -0.00002 0.00000 0.00055 0.00055 1.72144 A8 2.02402 0.00003 0.00000 0.00055 0.00055 2.02457 A9 2.08822 -0.00005 0.00000 -0.00107 -0.00107 2.08715 A10 2.14772 0.00001 0.00000 0.00134 0.00134 2.14906 A11 1.71474 0.00000 0.00000 -0.00075 -0.00075 1.71399 A12 1.64292 0.00004 0.00000 0.00027 0.00027 1.64319 A13 2.09512 0.00001 0.00000 0.00049 0.00049 2.09561 A14 1.43145 -0.00002 0.00000 -0.00036 -0.00036 1.43109 A15 1.49872 0.00004 0.00000 -0.00062 -0.00062 1.49811 A16 1.72208 0.00001 0.00000 -0.00136 -0.00136 1.72071 A17 2.02393 -0.00001 0.00000 0.00057 0.00056 2.02449 A18 2.08748 -0.00002 0.00000 0.00007 0.00007 2.08755 A19 2.14964 0.00001 0.00000 -0.00149 -0.00149 2.14814 A20 1.71554 -0.00002 0.00000 -0.00223 -0.00223 1.71331 A21 1.64410 0.00000 0.00000 -0.00049 -0.00049 1.64361 A22 2.09464 0.00004 0.00000 0.00104 0.00104 2.09568 A23 1.43236 -0.00003 0.00000 -0.00276 -0.00276 1.42960 A24 1.49896 0.00001 0.00000 0.00049 0.00049 1.49946 A25 1.96509 -0.00003 0.00000 -0.00018 -0.00018 1.96492 A26 1.94876 0.00002 0.00000 0.00046 0.00046 1.94922 A27 1.89406 0.00003 0.00000 -0.00015 -0.00015 1.89392 A28 1.94446 -0.00001 0.00000 -0.00002 -0.00002 1.94444 A29 1.84995 -0.00001 0.00000 0.00004 0.00004 1.84999 A30 1.85458 -0.00001 0.00000 -0.00019 -0.00019 1.85439 A31 1.87403 0.00002 0.00000 0.00078 0.00078 1.87481 A32 1.68088 0.00004 0.00000 -0.00009 -0.00009 1.68080 A33 1.88543 -0.00006 0.00000 -0.00079 -0.00079 1.88465 A34 2.20879 0.00004 0.00000 0.00044 0.00044 2.20923 A35 2.08948 0.00002 0.00000 0.00096 0.00095 2.09043 A36 1.87489 0.00001 0.00000 -0.00031 -0.00031 1.87458 A37 1.68091 -0.00002 0.00000 0.00065 0.00065 1.68156 A38 1.88448 0.00008 0.00000 0.00110 0.00110 1.88558 A39 2.20880 0.00000 0.00000 0.00098 0.00098 2.20978 A40 2.09009 -0.00008 0.00000 -0.00095 -0.00096 2.08913 A41 2.09581 -0.00002 0.00000 -0.00018 -0.00018 2.09563 A42 2.07648 0.00004 0.00000 0.00069 0.00069 2.07718 A43 2.08348 -0.00002 0.00000 -0.00018 -0.00018 2.08330 A44 2.07682 -0.00002 0.00000 0.00003 0.00003 2.07684 A45 2.09569 0.00001 0.00000 0.00013 0.00013 2.09582 A46 2.08372 0.00000 0.00000 -0.00032 -0.00032 2.08339 A47 1.86194 -0.00003 0.00000 -0.00046 -0.00046 1.86148 A48 2.28801 0.00000 0.00000 0.00033 0.00033 2.28833 A49 2.13306 0.00003 0.00000 0.00016 0.00016 2.13322 A50 1.86169 0.00002 0.00000 0.00011 0.00011 1.86181 A51 2.28851 -0.00004 0.00000 -0.00043 -0.00043 2.28809 A52 2.13280 0.00002 0.00000 0.00032 0.00032 2.13312 A53 1.92339 -0.00001 0.00000 -0.00013 -0.00013 1.92326 D1 -1.16890 0.00003 0.00000 0.00029 0.00029 -1.16861 D2 -2.97694 0.00003 0.00000 0.00070 0.00071 -2.97623 D3 0.57265 0.00005 0.00000 0.00067 0.00067 0.57332 D4 -1.27312 0.00003 0.00000 0.00140 0.00140 -1.27172 D5 1.03668 0.00000 0.00000 0.00021 0.00021 1.03689 D6 -0.77136 0.00000 0.00000 0.00063 0.00063 -0.77073 D7 2.77823 0.00002 0.00000 0.00059 0.00059 2.77882 D8 0.93245 0.00000 0.00000 0.00132 0.00133 0.93378 D9 3.04644 0.00000 0.00000 0.00037 0.00037 3.04681 D10 1.23840 0.00000 0.00000 0.00078 0.00078 1.23918 D11 -1.49519 0.00002 0.00000 0.00075 0.00075 -1.49445 D12 2.94222 0.00000 0.00000 0.00148 0.00148 2.94370 D13 0.00024 -0.00001 0.00000 -0.00105 -0.00105 -0.00081 D14 2.20284 -0.00003 0.00000 -0.00085 -0.00085 2.20199 D15 -2.04197 0.00000 0.00000 -0.00090 -0.00090 -2.04287 D16 -2.20271 0.00002 0.00000 -0.00122 -0.00122 -2.20393 D17 -0.00012 0.00000 0.00000 -0.00101 -0.00101 -0.00113 D18 2.03826 0.00002 0.00000 -0.00106 -0.00106 2.03720 D19 2.04171 0.00003 0.00000 -0.00078 -0.00078 2.04093 D20 -2.03888 0.00001 0.00000 -0.00057 -0.00057 -2.03945 D21 -0.00050 0.00003 0.00000 -0.00063 -0.00063 -0.00113 D22 1.09993 -0.00005 0.00000 -0.00263 -0.00263 1.09730 D23 -0.84002 -0.00001 0.00000 -0.00194 -0.00194 -0.84195 D24 -3.12386 -0.00002 0.00000 -0.00211 -0.00211 -3.12597 D25 1.21938 0.00002 0.00000 -0.00142 -0.00142 1.21796 D26 -1.00895 0.00000 0.00000 -0.00168 -0.00168 -1.01064 D27 -2.94890 0.00004 0.00000 -0.00099 -0.00099 -2.94989 D28 -0.60838 -0.00004 0.00000 -0.00045 -0.00045 -0.60883 D29 2.78205 -0.00002 0.00000 0.00034 0.00034 2.78238 D30 1.17769 -0.00005 0.00000 0.00014 0.00014 1.17783 D31 -1.71507 -0.00003 0.00000 0.00093 0.00093 -1.71414 D32 2.95794 -0.00002 0.00000 -0.00048 -0.00048 2.95746 D33 0.06518 -0.00001 0.00000 0.00031 0.00031 0.06549 D34 1.59118 -0.00002 0.00000 0.00041 0.00040 1.59158 D35 -1.30158 0.00000 0.00000 0.00119 0.00119 -1.30039 D36 1.16989 -0.00001 0.00000 -0.00001 -0.00001 1.16988 D37 -1.03502 -0.00001 0.00000 -0.00047 -0.00047 -1.03549 D38 -3.04505 0.00000 0.00000 -0.00026 -0.00026 -3.04531 D39 2.97946 -0.00004 0.00000 -0.00314 -0.00314 2.97632 D40 0.77455 -0.00004 0.00000 -0.00360 -0.00360 0.77094 D41 -1.23548 -0.00002 0.00000 -0.00339 -0.00339 -1.23887 D42 -0.57359 -0.00001 0.00000 0.00137 0.00137 -0.57222 D43 -2.77850 -0.00001 0.00000 0.00091 0.00091 -2.77759 D44 1.49466 0.00001 0.00000 0.00112 0.00112 1.49578 D45 1.27340 0.00000 0.00000 0.00098 0.00098 1.27437 D46 -0.93151 0.00000 0.00000 0.00051 0.00051 -0.93100 D47 -2.94154 0.00002 0.00000 0.00073 0.00073 -2.94081 D48 -1.09778 -0.00003 0.00000 -0.00223 -0.00223 -1.10001 D49 0.84136 0.00005 0.00000 -0.00088 -0.00088 0.84048 D50 3.12561 -0.00001 0.00000 -0.00193 -0.00193 3.12368 D51 -1.21844 0.00007 0.00000 -0.00057 -0.00057 -1.21901 D52 1.01081 -0.00005 0.00000 -0.00251 -0.00251 1.00831 D53 2.94995 0.00003 0.00000 -0.00115 -0.00115 2.94880 D54 -2.78207 0.00004 0.00000 0.00038 0.00038 -2.78170 D55 0.61039 0.00003 0.00000 -0.00109 -0.00109 0.60930 D56 1.71309 0.00004 0.00000 0.00224 0.00224 1.71533 D57 -1.17763 0.00002 0.00000 0.00078 0.00078 -1.17686 D58 -0.06871 0.00006 0.00000 0.00495 0.00495 -0.06377 D59 -2.95944 0.00005 0.00000 0.00348 0.00348 -2.95596 D60 1.29935 0.00003 0.00000 0.00182 0.00182 1.30116 D61 -1.59138 0.00001 0.00000 0.00035 0.00035 -1.59103 D62 -0.00103 0.00000 0.00000 0.00214 0.00214 0.00110 D63 -1.79660 -0.00002 0.00000 0.00109 0.00109 -1.79551 D64 1.81843 0.00000 0.00000 -0.00114 -0.00114 1.81729 D65 1.79454 0.00003 0.00000 0.00204 0.00204 1.79658 D66 -0.00103 0.00001 0.00000 0.00100 0.00100 -0.00003 D67 -2.66918 0.00003 0.00000 -0.00123 -0.00123 -2.67041 D68 -1.81989 0.00002 0.00000 0.00361 0.00361 -1.81628 D69 2.66773 0.00000 0.00000 0.00256 0.00256 2.67029 D70 -0.00042 0.00002 0.00000 0.00033 0.00033 -0.00009 D71 1.86112 0.00001 0.00000 -0.00094 -0.00094 1.86018 D72 -1.26009 0.00001 0.00000 -0.00118 -0.00118 -1.26127 D73 -0.06928 -0.00002 0.00000 -0.00156 -0.00156 -0.07084 D74 3.09269 -0.00002 0.00000 -0.00179 -0.00179 3.09090 D75 -2.77607 -0.00002 0.00000 -0.00288 -0.00288 -2.77895 D76 0.38590 -0.00001 0.00000 -0.00311 -0.00311 0.38279 D77 -1.86011 -0.00003 0.00000 -0.00030 -0.00030 -1.86042 D78 1.26065 0.00000 0.00000 0.00129 0.00129 1.26194 D79 0.07101 0.00000 0.00000 -0.00012 -0.00012 0.07089 D80 -3.09142 0.00002 0.00000 0.00147 0.00147 -3.08995 D81 2.77708 0.00000 0.00000 0.00250 0.00250 2.77958 D82 -0.38534 0.00003 0.00000 0.00409 0.00409 -0.38125 D83 -0.00146 0.00003 0.00000 0.00105 0.00105 -0.00041 D84 2.89303 0.00001 0.00000 0.00033 0.00033 2.89336 D85 -2.89398 0.00001 0.00000 -0.00041 -0.00041 -2.89439 D86 0.00051 0.00000 0.00000 -0.00112 -0.00112 -0.00062 D87 -0.11709 -0.00001 0.00000 -0.00087 -0.00087 -0.11795 D88 3.04306 -0.00003 0.00000 -0.00229 -0.00229 3.04078 D89 0.11646 0.00002 0.00000 0.00150 0.00150 0.11796 D90 -3.04328 0.00001 0.00000 0.00170 0.00170 -3.04158 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006132 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-1.689925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027267 -0.641556 0.245544 2 6 0 -0.144718 0.181787 1.510321 3 6 0 2.442747 0.101172 0.655731 4 6 0 1.507018 -0.688189 -0.242794 5 1 0 -0.385531 -1.631764 0.360957 6 1 0 -0.570641 -0.149831 -0.514373 7 1 0 1.851083 -1.702121 -0.375962 8 1 0 1.562596 -0.218128 -1.218867 9 6 0 0.997989 -1.147040 2.938167 10 6 0 2.301026 -1.188764 2.507266 11 1 0 3.492579 -0.020639 0.464954 12 1 0 -1.107190 0.122908 1.983151 13 6 0 1.985571 1.229245 1.284915 14 1 0 2.680463 1.965679 1.640477 15 6 0 0.659268 1.270524 1.723236 16 1 0 0.355338 2.037678 2.409358 17 6 0 2.515983 -2.483909 1.821356 18 6 0 0.343549 -2.414989 2.539399 19 8 0 1.280060 -3.131484 1.793023 20 8 0 3.494478 -2.961405 1.338218 21 8 0 -0.755798 -2.826278 2.742243 22 1 0 0.621733 -0.596321 3.766348 23 1 0 3.127850 -0.676737 2.937246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518925 0.000000 3 C 2.560165 2.726132 0.000000 4 C 1.558946 2.560957 1.518561 0.000000 5 H 1.078997 2.160555 3.330033 2.199225 0.000000 6 H 1.084787 2.095416 3.242322 2.163389 1.731068 7 H 2.199403 3.330225 2.160168 1.078969 2.355938 8 H 2.163568 3.243967 2.095408 1.084788 2.879134 9 C 2.906550 2.260598 2.975714 3.253946 2.964979 10 C 3.253429 2.975562 2.261017 2.905830 3.467057 11 H 3.527332 3.789947 1.073956 2.211105 4.200748 12 H 2.211487 1.073959 3.790062 3.528001 2.496234 13 C 2.900887 2.384556 1.370193 2.497891 3.828995 14 H 3.972778 3.343779 2.121938 3.459292 4.896845 15 C 2.497809 1.370064 2.384900 2.901811 3.372045 16 H 3.459482 2.121945 3.344030 3.973742 4.267275 17 C 3.474357 3.779155 2.836669 2.916048 3.358229 18 C 2.916654 2.835605 3.779670 3.475068 2.427058 19 O 3.188091 3.617690 3.618748 3.188377 2.659731 20 O 4.312446 4.811759 3.309276 3.408388 4.216333 21 O 3.408768 3.307492 4.811879 4.313026 2.689699 22 H 3.570924 2.506503 3.671311 4.106749 3.699110 23 H 4.106107 3.671904 2.505957 3.569297 4.460179 6 7 8 9 10 6 H 0.000000 7 H 2.879846 0.000000 8 H 2.247594 1.730881 0.000000 9 C 3.921105 3.466891 4.296811 0.000000 10 C 4.296063 2.962936 3.920647 1.373070 0.000000 11 H 4.181571 2.495803 2.568869 3.688976 2.637300 12 H 2.569027 4.200896 4.182940 2.637538 3.689325 13 C 3.416652 3.371870 2.922793 3.058642 2.727713 14 H 4.437166 4.266926 3.767557 3.768785 3.293297 15 C 2.921812 3.829318 3.418780 2.726794 3.059112 16 H 3.767072 4.897076 4.439611 3.291666 3.768980 17 C 4.520045 2.425179 3.909689 2.310582 1.481243 18 C 3.910526 3.358597 4.520712 1.481554 2.310060 19 O 4.199932 2.659632 4.199875 2.308449 2.307960 20 O 5.278470 2.687928 4.218580 3.476236 2.435828 21 O 4.219384 4.216961 5.278995 2.435979 3.475750 22 H 4.466060 4.460138 5.087300 1.063365 2.180894 23 H 5.086270 3.695794 4.464708 2.181168 1.063340 11 12 13 14 15 11 H 0.000000 12 H 4.845968 0.000000 13 C 2.122644 3.358078 0.000000 14 H 2.446803 4.226056 1.073142 0.000000 15 C 3.358278 2.122488 1.397465 2.138999 0.000000 16 H 4.226069 2.446831 2.139064 2.450014 1.073155 17 C 2.976788 4.466437 3.789013 4.456300 4.189605 18 C 4.466836 2.975732 4.189321 5.045740 3.787983 19 O 4.041827 4.040567 4.446558 5.288239 4.446114 20 O 3.067686 5.577121 4.454345 5.003013 5.108413 21 O 5.577307 3.065517 5.107462 5.998719 4.452479 22 H 4.412751 2.585780 3.369014 3.914274 2.767820 23 H 2.583741 4.414215 2.769073 2.977269 3.370392 16 17 18 19 20 16 H 0.000000 17 C 5.045679 0.000000 18 C 4.454581 2.289062 0.000000 19 O 5.287269 1.395586 1.395527 0.000000 20 O 5.999364 1.191166 3.416103 2.267029 0.000000 21 O 5.000350 3.416108 1.191162 2.266911 4.478213 22 H 2.974952 3.306685 2.211413 3.279399 4.443208 23 H 3.915806 2.210308 3.306378 3.278621 2.812652 21 22 23 21 O 0.000000 22 H 2.814088 0.000000 23 H 4.443115 2.640928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.941747 0.778075 1.441949 2 6 0 -1.372452 1.362839 0.107903 3 6 0 -1.372892 -1.363293 0.106622 4 6 0 -0.941378 -0.780870 1.441016 5 1 0 0.009959 1.176472 1.757814 6 1 0 -1.670945 1.121668 2.167881 7 1 0 0.010741 -1.179465 1.755286 8 1 0 -1.669535 -1.125925 2.167300 9 6 0 0.385531 0.686868 -1.142243 10 6 0 0.386230 -0.686202 -1.142073 11 1 0 -1.242776 -2.423099 -0.008546 12 1 0 -1.242515 2.422869 -0.005417 13 6 0 -2.297616 -0.698269 -0.654994 14 1 0 -2.851889 -1.224132 -1.408575 15 6 0 -2.297271 0.699196 -0.654568 16 1 0 -2.850799 1.225882 -1.408139 17 6 0 1.438072 -1.144154 -0.205063 18 6 0 1.437416 1.144908 -0.204832 19 8 0 1.966760 0.000504 0.393191 20 8 0 1.818318 -2.238643 0.071313 21 8 0 1.816527 2.239569 0.072401 22 1 0 0.075077 1.320313 -1.937924 23 1 0 0.076481 -1.320614 -1.937227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022048 0.9009226 0.6865991 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2905822301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603590565 A.U. after 10 cycles Convg = 0.8387D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053495 0.000011284 -0.000033053 2 6 0.000177268 0.000016781 -0.000058050 3 6 -0.000097903 0.000153494 0.000188114 4 6 -0.000079255 -0.000002011 -0.000028104 5 1 0.000004018 0.000006466 0.000010667 6 1 -0.000023695 -0.000025152 0.000013651 7 1 -0.000025567 -0.000013706 0.000000910 8 1 -0.000000167 0.000003871 0.000007208 9 6 0.000057125 -0.000120075 -0.000032801 10 6 0.000189294 0.000163505 0.000044934 11 1 0.000009794 0.000055010 -0.000034375 12 1 -0.000001734 -0.000019204 0.000001614 13 6 0.000246113 -0.000081437 -0.000123359 14 1 0.000017106 -0.000003875 0.000010908 15 6 -0.000144283 -0.000045513 -0.000006270 16 1 -0.000016724 0.000019088 -0.000031109 17 6 -0.000096530 -0.000085610 0.000098034 18 6 -0.000051514 0.000027684 0.000031281 19 8 0.000001173 -0.000014539 -0.000000647 20 8 -0.000026443 0.000033584 -0.000052641 21 8 -0.000010276 -0.000002002 -0.000012277 22 1 -0.000025021 -0.000082730 -0.000032979 23 1 -0.000049286 0.000005090 0.000038346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246113 RMS 0.000072316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196429 RMS 0.000031106 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 36 37 39 40 41 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.05653 0.00118 0.00274 0.00678 0.00968 Eigenvalues --- 0.01221 0.01378 0.01537 0.01750 0.01851 Eigenvalues --- 0.02118 0.02427 0.02587 0.02801 0.03171 Eigenvalues --- 0.03604 0.04054 0.04301 0.04369 0.04444 Eigenvalues --- 0.04724 0.05070 0.05445 0.05864 0.07096 Eigenvalues --- 0.07208 0.07513 0.08116 0.08536 0.08654 Eigenvalues --- 0.09890 0.11887 0.12548 0.13247 0.13842 Eigenvalues --- 0.15886 0.16852 0.19290 0.20385 0.22879 Eigenvalues --- 0.23257 0.23863 0.27006 0.27824 0.28701 Eigenvalues --- 0.30373 0.31389 0.32444 0.34837 0.35332 Eigenvalues --- 0.35677 0.36606 0.37004 0.37767 0.37897 Eigenvalues --- 0.37996 0.38199 0.38323 0.38377 0.42780 Eigenvalues --- 0.65094 1.03225 1.043491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00199 0.00493 0.00205 -0.00177 0.48242 R6 R7 R8 R9 R10 1 0.00138 -0.10808 0.20680 0.00628 0.50094 R11 R12 R13 R14 R15 1 0.00385 -0.12352 0.20086 0.00055 -0.00171 R16 R17 R18 R19 R20 1 -0.09250 0.01067 -0.01801 0.01689 -0.04086 R21 R22 R23 R24 R25 1 0.00266 0.15035 0.00172 -0.00181 -0.00421 R26 R27 A1 A2 A3 1 -0.00402 -0.00424 0.00459 0.00788 -0.01122 A4 A5 A6 A7 A8 1 0.00650 -0.00576 -0.00403 -0.04599 0.00168 A9 A10 A11 A12 A13 1 0.04408 -0.07020 -0.01974 -0.01906 -0.01090 A14 A15 A16 A17 A18 1 -0.00169 -0.01887 -0.05379 0.00432 0.05514 A19 A20 A21 A22 A23 1 -0.08393 -0.01984 -0.02918 -0.01728 -0.00324 A24 A25 A26 A27 A28 1 -0.02450 0.00719 -0.00269 -0.00962 0.02076 A29 A30 A31 A32 A33 1 -0.01519 -0.00279 -0.02025 -0.01019 0.02251 A34 A35 A36 A37 A38 1 0.03842 0.01548 -0.01959 -0.02140 -0.00149 A39 A40 A41 A42 A43 1 0.05730 0.02922 0.01913 -0.00175 -0.01353 A44 A45 A46 A47 A48 1 0.00233 0.01779 -0.01959 0.00561 -0.00822 A49 A50 A51 A52 A53 1 0.00255 -0.00628 -0.00054 0.00679 -0.01540 D1 D2 D3 D4 D5 1 -0.04444 0.00249 -0.08346 -0.03926 -0.02571 D6 D7 D8 D9 D10 1 0.02121 -0.06473 -0.02053 -0.03291 0.01401 D11 D12 D13 D14 D15 1 -0.07194 -0.02773 -0.00820 0.02329 0.01242 D16 D17 D18 D19 D20 1 -0.02772 0.00377 -0.00709 -0.02301 0.00848 D21 D22 D23 D24 D25 1 -0.00238 0.02390 0.00842 0.00951 -0.00598 D26 D27 D28 D29 D30 1 -0.00911 -0.02460 0.08463 0.08512 0.02834 D31 D32 D33 D34 D35 1 0.02883 -0.00852 -0.00803 0.00278 0.00327 D36 D37 D38 D39 D40 1 0.04833 0.02952 0.03105 -0.00215 -0.02096 D41 D42 D43 D44 D45 1 -0.01943 0.10123 0.08242 0.08395 0.04753 D46 D47 D48 D49 D50 1 0.02872 0.03025 -0.01915 -0.03359 -0.00567 D51 D52 D53 D54 D55 1 -0.02011 0.02163 0.00719 -0.10295 -0.11835 D56 D57 D58 D59 D60 1 -0.03370 -0.04910 0.01068 -0.00472 -0.00463 D61 D62 D63 D64 D65 1 -0.02003 -0.00154 0.03106 -0.16345 -0.01227 D66 D67 D68 D69 D70 1 0.02033 -0.17418 0.16102 0.19362 -0.00089 D71 D72 D73 D74 D75 1 -0.01572 -0.01432 0.00467 0.00608 -0.16183 D76 D77 D78 D79 D80 1 -0.16042 -0.00818 -0.01196 -0.03803 -0.04181 D81 D82 D83 D84 D85 1 0.15037 0.14659 0.02049 0.02540 0.00048 D86 D87 D88 D89 D90 1 0.00539 0.04296 0.04647 -0.03174 -0.03307 RFO step: Lambda0=1.183808497D-07 Lambda=-1.54983366D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048405 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87035 -0.00006 0.00000 -0.00029 -0.00029 2.87006 R2 2.94598 -0.00005 0.00000 -0.00022 -0.00022 2.94576 R3 2.03901 -0.00001 0.00000 -0.00004 -0.00004 2.03897 R4 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04993 R5 4.27191 0.00003 0.00000 -0.00112 -0.00112 4.27079 R6 2.02949 0.00000 0.00000 0.00005 0.00005 2.02954 R7 2.58905 -0.00002 0.00000 0.00003 0.00003 2.58907 R8 4.73660 0.00002 0.00000 -0.00084 -0.00084 4.73577 R9 2.86966 0.00010 0.00000 0.00065 0.00065 2.87031 R10 4.27270 0.00003 0.00000 -0.00035 -0.00035 4.27236 R11 2.02948 0.00001 0.00000 0.00005 0.00005 2.02953 R12 2.58929 -0.00020 0.00000 -0.00040 -0.00040 2.58889 R13 4.73557 0.00002 0.00000 0.00046 0.00046 4.73604 R14 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R15 2.04995 0.00000 0.00000 -0.00003 -0.00003 2.04992 R16 2.59473 -0.00001 0.00000 0.00042 0.00042 2.59515 R17 2.79973 -0.00001 0.00000 -0.00023 -0.00023 2.79950 R18 2.00947 -0.00007 0.00000 -0.00012 -0.00012 2.00935 R19 2.79914 0.00004 0.00000 0.00040 0.00040 2.79954 R20 2.00942 -0.00002 0.00000 -0.00004 -0.00004 2.00938 R21 2.02794 0.00001 0.00000 0.00003 0.00003 2.02797 R22 2.64083 0.00011 0.00000 0.00015 0.00015 2.64098 R23 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R24 2.63728 0.00000 0.00000 -0.00011 -0.00011 2.63716 R25 2.25098 -0.00001 0.00000 0.00000 0.00000 2.25098 R26 2.63716 -0.00002 0.00000 -0.00013 -0.00013 2.63704 R27 2.25097 0.00001 0.00000 0.00001 0.00001 2.25098 A1 1.96549 -0.00005 0.00000 -0.00061 -0.00061 1.96488 A2 1.94450 0.00000 0.00000 0.00008 0.00008 1.94458 A3 1.84959 0.00002 0.00000 0.00015 0.00015 1.84974 A4 1.94894 0.00003 0.00000 0.00021 0.00021 1.94915 A5 1.89367 0.00002 0.00000 0.00033 0.00033 1.89400 A6 1.85465 -0.00001 0.00000 -0.00012 -0.00012 1.85453 A7 1.72144 0.00003 0.00000 0.00030 0.00030 1.72173 A8 2.02457 -0.00003 0.00000 -0.00046 -0.00046 2.02410 A9 2.08715 0.00002 0.00000 0.00041 0.00041 2.08756 A10 2.14906 0.00001 0.00000 0.00020 0.00020 2.14926 A11 1.71399 -0.00001 0.00000 -0.00044 -0.00044 1.71355 A12 1.64319 0.00000 0.00000 0.00067 0.00067 1.64386 A13 2.09561 0.00000 0.00000 -0.00016 -0.00016 2.09545 A14 1.43109 -0.00001 0.00000 -0.00075 -0.00075 1.43034 A15 1.49811 0.00002 0.00000 0.00092 0.00092 1.49902 A16 1.72071 -0.00002 0.00000 0.00013 0.00013 1.72085 A17 2.02449 0.00001 0.00000 -0.00024 -0.00024 2.02425 A18 2.08755 0.00002 0.00000 0.00006 0.00006 2.08761 A19 2.14814 -0.00002 0.00000 0.00013 0.00013 2.14827 A20 1.71331 0.00000 0.00000 0.00051 0.00051 1.71382 A21 1.64361 0.00004 0.00000 0.00046 0.00046 1.64408 A22 2.09568 -0.00004 0.00000 -0.00027 -0.00027 2.09541 A23 1.42960 0.00002 0.00000 0.00070 0.00070 1.43030 A24 1.49946 0.00001 0.00000 0.00018 0.00019 1.49964 A25 1.96492 0.00003 0.00000 0.00010 0.00010 1.96501 A26 1.94922 -0.00003 0.00000 -0.00011 -0.00011 1.94911 A27 1.89392 0.00000 0.00000 0.00011 0.00011 1.89403 A28 1.94444 0.00001 0.00000 -0.00011 -0.00011 1.94433 A29 1.84999 -0.00002 0.00000 -0.00010 -0.00010 1.84989 A30 1.85439 0.00001 0.00000 0.00012 0.00012 1.85452 A31 1.87481 -0.00002 0.00000 -0.00019 -0.00019 1.87462 A32 1.68080 -0.00003 0.00000 -0.00012 -0.00012 1.68068 A33 1.88465 0.00007 0.00000 0.00051 0.00051 1.88515 A34 2.20923 0.00000 0.00000 0.00055 0.00055 2.20978 A35 2.09043 -0.00006 0.00000 -0.00105 -0.00105 2.08938 A36 1.87458 0.00000 0.00000 -0.00016 -0.00017 1.87442 A37 1.68156 0.00003 0.00000 -0.00003 -0.00003 1.68153 A38 1.88558 -0.00008 0.00000 -0.00075 -0.00075 1.88483 A39 2.20978 0.00000 0.00000 -0.00024 -0.00024 2.20954 A40 2.08913 0.00008 0.00000 0.00091 0.00091 2.09004 A41 2.09563 0.00002 0.00000 0.00024 0.00024 2.09587 A42 2.07718 -0.00006 0.00000 -0.00054 -0.00054 2.07664 A43 2.08330 0.00004 0.00000 0.00031 0.00031 2.08362 A44 2.07684 0.00002 0.00000 -0.00009 -0.00009 2.07676 A45 2.09582 -0.00001 0.00000 -0.00004 -0.00004 2.09578 A46 2.08339 -0.00001 0.00000 0.00022 0.00022 2.08361 A47 1.86148 0.00005 0.00000 0.00037 0.00037 1.86185 A48 2.28833 -0.00002 0.00000 -0.00019 -0.00019 2.28814 A49 2.13322 -0.00002 0.00000 -0.00020 -0.00020 2.13302 A50 1.86181 -0.00002 0.00000 -0.00011 -0.00011 1.86170 A51 2.28809 0.00002 0.00000 0.00005 0.00005 2.28813 A52 2.13312 0.00000 0.00000 0.00006 0.00006 2.13318 A53 1.92326 -0.00001 0.00000 0.00002 0.00002 1.92328 D1 -1.16861 -0.00001 0.00000 -0.00063 -0.00063 -1.16924 D2 -2.97623 -0.00001 0.00000 -0.00016 -0.00016 -2.97639 D3 0.57332 0.00001 0.00000 0.00044 0.00044 0.57376 D4 -1.27172 -0.00004 0.00000 -0.00137 -0.00137 -1.27309 D5 1.03689 -0.00001 0.00000 -0.00077 -0.00077 1.03612 D6 -0.77073 0.00000 0.00000 -0.00030 -0.00030 -0.77103 D7 2.77882 0.00002 0.00000 0.00030 0.00030 2.77912 D8 0.93378 -0.00004 0.00000 -0.00151 -0.00151 0.93227 D9 3.04681 -0.00002 0.00000 -0.00079 -0.00079 3.04602 D10 1.23918 -0.00001 0.00000 -0.00032 -0.00032 1.23887 D11 -1.49445 0.00001 0.00000 0.00028 0.00028 -1.49417 D12 2.94370 -0.00004 0.00000 -0.00153 -0.00153 2.94217 D13 -0.00081 -0.00001 0.00000 0.00036 0.00036 -0.00045 D14 2.20199 0.00000 0.00000 0.00020 0.00020 2.20219 D15 -2.04287 -0.00001 0.00000 0.00035 0.00035 -2.04252 D16 -2.20393 0.00000 0.00000 0.00057 0.00057 -2.20336 D17 -0.00113 0.00001 0.00000 0.00041 0.00041 -0.00072 D18 2.03720 0.00000 0.00000 0.00056 0.00056 2.03776 D19 2.04093 -0.00001 0.00000 0.00040 0.00040 2.04133 D20 -2.03945 0.00000 0.00000 0.00024 0.00024 -2.03922 D21 -0.00113 -0.00001 0.00000 0.00039 0.00039 -0.00074 D22 1.09730 0.00005 0.00000 0.00084 0.00084 1.09814 D23 -0.84195 -0.00001 0.00000 0.00038 0.00038 -0.84157 D24 -3.12597 0.00003 0.00000 0.00032 0.00032 -3.12565 D25 1.21796 -0.00004 0.00000 -0.00014 -0.00014 1.21782 D26 -1.01064 0.00003 0.00000 0.00021 0.00021 -1.01042 D27 -2.94989 -0.00004 0.00000 -0.00024 -0.00024 -2.95013 D28 -0.60883 -0.00004 0.00000 -0.00096 -0.00096 -0.60979 D29 2.78238 -0.00004 0.00000 -0.00142 -0.00142 2.78097 D30 1.17783 0.00001 0.00000 -0.00013 -0.00013 1.17770 D31 -1.71414 0.00000 0.00000 -0.00059 -0.00059 -1.71473 D32 2.95746 -0.00001 0.00000 -0.00027 -0.00027 2.95718 D33 0.06549 -0.00001 0.00000 -0.00074 -0.00074 0.06475 D34 1.59158 -0.00001 0.00000 0.00002 0.00002 1.59160 D35 -1.30039 -0.00001 0.00000 -0.00045 -0.00045 -1.30083 D36 1.16988 0.00001 0.00000 -0.00028 -0.00028 1.16960 D37 -1.03549 0.00002 0.00000 -0.00011 -0.00011 -1.03561 D38 -3.04531 0.00001 0.00000 -0.00015 -0.00015 -3.04545 D39 2.97632 0.00001 0.00000 0.00031 0.00031 2.97663 D40 0.77094 0.00002 0.00000 0.00047 0.00047 0.77142 D41 -1.23887 0.00001 0.00000 0.00044 0.00044 -1.23843 D42 -0.57222 -0.00003 0.00000 -0.00092 -0.00092 -0.57314 D43 -2.77759 -0.00002 0.00000 -0.00076 -0.00076 -2.77835 D44 1.49578 -0.00002 0.00000 -0.00079 -0.00079 1.49499 D45 1.27437 -0.00001 0.00000 -0.00051 -0.00051 1.27386 D46 -0.93100 0.00000 0.00000 -0.00035 -0.00035 -0.93134 D47 -2.94081 -0.00001 0.00000 -0.00038 -0.00038 -2.94119 D48 -1.10001 0.00003 0.00000 0.00034 0.00034 -1.09967 D49 0.84048 -0.00004 0.00000 -0.00052 -0.00052 0.83996 D50 3.12368 0.00003 0.00000 0.00043 0.00043 3.12412 D51 -1.21901 -0.00005 0.00000 -0.00042 -0.00042 -1.21943 D52 1.00831 0.00006 0.00000 0.00052 0.00052 1.00883 D53 2.94880 -0.00002 0.00000 -0.00033 -0.00033 2.94847 D54 -2.78170 0.00000 0.00000 0.00051 0.00051 -2.78119 D55 0.60930 0.00000 0.00000 0.00042 0.00042 0.60972 D56 1.71533 -0.00001 0.00000 0.00006 0.00006 1.71540 D57 -1.17686 -0.00001 0.00000 -0.00003 -0.00003 -1.17688 D58 -0.06377 -0.00003 0.00000 -0.00076 -0.00076 -0.06453 D59 -2.95596 -0.00003 0.00000 -0.00085 -0.00085 -2.95681 D60 1.30116 0.00001 0.00000 0.00022 0.00022 1.30138 D61 -1.59103 0.00001 0.00000 0.00013 0.00013 -1.59090 D62 0.00110 0.00000 0.00000 -0.00020 -0.00020 0.00090 D63 -1.79551 0.00000 0.00000 0.00019 0.00019 -1.79532 D64 1.81729 0.00000 0.00000 0.00013 0.00013 1.81742 D65 1.79658 -0.00001 0.00000 -0.00021 -0.00021 1.79637 D66 -0.00003 -0.00001 0.00000 0.00019 0.00019 0.00015 D67 -2.67041 -0.00001 0.00000 0.00012 0.00012 -2.67029 D68 -1.81628 0.00000 0.00000 -0.00049 -0.00049 -1.81677 D69 2.67029 0.00000 0.00000 -0.00009 -0.00009 2.67019 D70 -0.00009 -0.00001 0.00000 -0.00016 -0.00016 -0.00025 D71 1.86018 0.00000 0.00000 -0.00009 -0.00009 1.86009 D72 -1.26127 0.00000 0.00000 -0.00022 -0.00022 -1.26149 D73 -0.07084 0.00001 0.00000 0.00003 0.00003 -0.07081 D74 3.09090 0.00001 0.00000 -0.00010 -0.00010 3.09080 D75 -2.77895 -0.00001 0.00000 -0.00018 -0.00018 -2.77913 D76 0.38279 -0.00001 0.00000 -0.00030 -0.00030 0.38248 D77 -1.86042 0.00002 0.00000 0.00004 0.00004 -1.86038 D78 1.26194 -0.00002 0.00000 -0.00092 -0.00092 1.26101 D79 0.07089 0.00001 0.00000 -0.00033 -0.00033 0.07056 D80 -3.08995 -0.00003 0.00000 -0.00129 -0.00129 -3.09124 D81 2.77958 -0.00001 0.00000 -0.00059 -0.00059 2.77899 D82 -0.38125 -0.00004 0.00000 -0.00156 -0.00156 -0.38281 D83 -0.00041 0.00000 0.00000 0.00026 0.00026 -0.00015 D84 2.89336 0.00001 0.00000 0.00068 0.00068 2.89404 D85 -2.89439 0.00000 0.00000 0.00018 0.00018 -2.89421 D86 -0.00062 0.00001 0.00000 0.00060 0.00060 -0.00002 D87 -0.11795 0.00000 0.00000 0.00033 0.00033 -0.11762 D88 3.04078 0.00003 0.00000 0.00119 0.00119 3.04197 D89 0.11796 -0.00001 0.00000 -0.00026 -0.00026 0.11770 D90 -3.04158 -0.00001 0.00000 -0.00015 -0.00015 -3.04172 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-7.157112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027335 -0.641980 0.245720 2 6 0 -0.143921 0.181407 1.510384 3 6 0 2.442881 0.101309 0.656187 4 6 0 1.506959 -0.688103 -0.242674 5 1 0 -0.385237 -1.632226 0.361428 6 1 0 -0.571082 -0.150544 -0.513967 7 1 0 1.851195 -1.701963 -0.376016 8 1 0 1.562497 -0.217736 -1.218581 9 6 0 0.997981 -1.147198 2.938144 10 6 0 2.301353 -1.188623 2.507516 11 1 0 3.492671 -0.020195 0.464841 12 1 0 -1.106352 0.122375 1.983336 13 6 0 1.986048 1.229540 1.284876 14 1 0 2.680927 1.966141 1.640164 15 6 0 0.659582 1.270580 1.722984 16 1 0 0.354968 2.038091 2.408396 17 6 0 2.515622 -2.483955 1.821291 18 6 0 0.343279 -2.414848 2.539302 19 8 0 1.279712 -3.131429 1.793035 20 8 0 3.493702 -2.961217 1.337083 21 8 0 -0.756156 -2.825940 2.742103 22 1 0 0.620937 -0.597124 3.766314 23 1 0 3.127823 -0.676527 2.938045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518773 0.000000 3 C 2.560434 2.725365 0.000000 4 C 1.558828 2.560209 1.518904 0.000000 5 H 1.078977 2.160463 3.330207 2.199253 0.000000 6 H 1.084775 2.095389 3.242940 2.163522 1.730964 7 H 2.199223 3.329576 2.160399 1.078976 2.355911 8 H 2.163535 3.243213 2.095620 1.084770 2.879389 9 C 2.906293 2.260007 2.975539 3.253833 2.964457 10 C 3.253567 2.974999 2.260835 2.906049 3.467022 11 H 3.527489 3.789275 1.073981 2.211273 4.200893 12 H 2.211062 1.073984 3.789304 3.527236 2.495840 13 C 2.901549 2.384576 1.369982 2.498057 3.829550 14 H 3.973451 3.343932 2.121903 3.459521 4.897424 15 C 2.497985 1.370078 2.384409 2.901431 3.372204 16 H 3.459377 2.121931 3.343762 3.973335 4.267225 17 C 3.473739 3.778093 2.836609 2.915893 3.357324 18 C 2.916059 2.834886 3.779616 3.474937 2.426184 19 O 3.187473 3.616836 3.618837 3.188352 2.658790 20 O 4.311105 4.810241 3.308611 3.407319 4.214770 21 O 3.408147 3.306977 4.811826 4.312879 2.688893 22 H 3.570568 2.506060 3.671536 4.106738 3.698252 23 H 4.106438 3.671319 2.506203 3.569917 4.460259 6 7 8 9 10 6 H 0.000000 7 H 2.879819 0.000000 8 H 2.247922 1.730952 0.000000 9 C 3.920758 3.466900 4.296620 0.000000 10 C 4.296260 2.963261 3.920756 1.373294 0.000000 11 H 4.182002 2.495962 2.568755 3.689287 2.637609 12 H 2.568564 4.200219 4.182189 2.636606 3.688622 13 C 3.417511 3.372011 2.922550 3.059159 2.727962 14 H 4.438039 4.267133 3.767310 3.769607 3.293768 15 C 2.921999 3.829067 3.418062 2.727045 3.059180 16 H 3.766682 4.896902 4.438676 3.292441 3.769605 17 C 4.519511 2.425104 3.909606 2.310306 1.481453 18 C 3.909678 3.358734 4.520562 1.481433 2.310561 19 O 4.199211 2.659840 4.199929 2.308207 2.308404 20 O 5.277190 2.686681 4.217542 3.476015 2.435918 21 O 4.218292 4.217140 5.278816 2.435898 3.476234 22 H 4.465551 4.460168 5.087204 1.063301 2.181339 23 H 5.086742 3.696525 4.465230 2.181229 1.063320 11 12 13 14 15 11 H 0.000000 12 H 4.845324 0.000000 13 C 2.122312 3.358065 0.000000 14 H 2.446598 4.226195 1.073158 0.000000 15 C 3.357889 2.122424 1.397546 2.139276 0.000000 16 H 4.226006 2.446651 2.139270 2.450600 1.073151 17 C 2.977363 4.465189 3.789226 4.456847 4.189401 18 C 4.467261 2.974564 4.189730 5.046396 3.787981 19 O 4.042408 4.039400 4.446930 5.288855 4.446026 20 O 3.067640 5.575542 4.454008 5.003130 5.107764 21 O 5.577692 3.064461 5.107848 5.999320 4.452459 22 H 4.413550 2.584611 3.370128 3.915916 2.768575 23 H 2.584691 4.413384 2.769425 2.977903 3.370432 16 17 18 19 20 16 H 0.000000 17 C 5.045991 0.000000 18 C 4.454879 2.288971 0.000000 19 O 5.287510 1.395527 1.395460 0.000000 20 O 5.999370 1.191166 3.415993 2.266852 0.000000 21 O 5.000476 3.416047 1.191168 2.266894 4.478132 22 H 2.976414 3.306520 2.210605 3.278798 4.443295 23 H 3.916428 2.211046 3.306727 3.279193 2.813672 21 22 23 21 O 0.000000 22 H 2.813008 0.000000 23 H 4.443384 2.641365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.940339 -0.778629 1.442102 2 6 0 1.370941 -1.363075 0.108057 3 6 0 1.373803 1.362288 0.106285 4 6 0 0.941624 0.780198 1.441000 5 1 0 -0.011866 -1.176183 1.757456 6 1 0 1.668812 -1.123252 2.168255 7 1 0 -0.010164 1.179726 1.755112 8 1 0 1.670119 1.124669 2.167196 9 6 0 -0.385976 -0.686645 -1.142269 10 6 0 -0.385484 0.686649 -1.142633 11 1 0 1.244951 2.422309 -0.008549 12 1 0 1.240067 -2.423011 -0.005297 13 6 0 2.298482 0.697009 -0.654783 14 1 0 2.853549 1.222482 -1.408073 15 6 0 2.296956 -0.700536 -0.653947 16 1 0 2.850859 -1.228117 -1.406611 17 6 0 -1.437243 1.144888 -0.205338 18 6 0 -1.438083 -1.144083 -0.205003 19 8 0 -1.966830 0.000643 0.392773 20 8 0 -1.816187 2.239609 0.071905 21 8 0 -1.817853 -2.238523 0.072229 22 1 0 -0.076369 -1.321097 -1.937393 23 1 0 -0.075162 1.320268 -1.938168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022910 0.9010221 0.6866855 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3177967490 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603591106 A.U. after 17 cycles Convg = 0.3854D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042064 0.000034031 -0.000025898 2 6 -0.000054112 -0.000033414 0.000073745 3 6 0.000025273 -0.000139303 -0.000038489 4 6 0.000020513 0.000008836 0.000004080 5 1 0.000015269 -0.000004205 0.000010073 6 1 -0.000004642 -0.000003369 0.000002957 7 1 -0.000003118 0.000007586 -0.000009289 8 1 0.000010299 0.000007097 0.000002199 9 6 0.000028846 0.000031469 -0.000074253 10 6 -0.000145965 0.000003948 -0.000008363 11 1 -0.000003394 0.000004192 -0.000015277 12 1 -0.000001595 0.000022491 0.000001778 13 6 -0.000050566 0.000053348 0.000042438 14 1 -0.000009129 -0.000004669 0.000000415 15 6 0.000001893 0.000041902 -0.000028837 16 1 0.000004628 0.000000383 -0.000001676 17 6 0.000055658 0.000022000 0.000011453 18 6 0.000025928 -0.000022813 0.000030437 19 8 0.000004674 -0.000005426 0.000009083 20 8 0.000014301 -0.000002110 -0.000010454 21 8 -0.000010923 0.000011935 -0.000013597 22 1 0.000036185 0.000008668 0.000024062 23 1 -0.000002085 -0.000042578 0.000013411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145965 RMS 0.000035293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084072 RMS 0.000014837 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 36 37 39 40 41 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.05728 0.00018 0.00297 0.00694 0.01038 Eigenvalues --- 0.01326 0.01363 0.01474 0.01632 0.01891 Eigenvalues --- 0.02091 0.02456 0.02569 0.02788 0.03213 Eigenvalues --- 0.03601 0.04053 0.04327 0.04427 0.04531 Eigenvalues --- 0.04742 0.05099 0.05546 0.05885 0.07104 Eigenvalues --- 0.07301 0.07518 0.08156 0.08580 0.09160 Eigenvalues --- 0.09899 0.11894 0.12888 0.13245 0.13871 Eigenvalues --- 0.15903 0.16895 0.19593 0.20495 0.22902 Eigenvalues --- 0.23363 0.24048 0.27009 0.27834 0.28808 Eigenvalues --- 0.30403 0.31501 0.33053 0.34881 0.35361 Eigenvalues --- 0.35687 0.36606 0.37005 0.37779 0.37899 Eigenvalues --- 0.37997 0.38203 0.38325 0.38378 0.42938 Eigenvalues --- 0.65234 1.03229 1.043571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00125 0.00575 0.00240 -0.00130 0.49269 R6 R7 R8 R9 R10 1 0.00086 -0.10718 0.22119 0.00469 0.48851 R11 R12 R13 R14 R15 1 0.00336 -0.12400 0.18882 0.00075 -0.00148 R16 R17 R18 R19 R20 1 -0.09383 0.01165 -0.01831 0.01533 -0.03926 R21 R22 R23 R24 R25 1 0.00286 0.14717 0.00193 -0.00163 -0.00443 R26 R27 A1 A2 A3 1 -0.00315 -0.00418 0.00944 0.00666 -0.01175 A4 A5 A6 A7 A8 1 0.00671 -0.01004 -0.00349 -0.05055 0.00454 A9 A10 A11 A12 A13 1 0.04155 -0.07486 -0.00970 -0.03199 -0.00804 A14 A15 A16 A17 A18 1 0.01153 -0.03286 -0.05574 0.00689 0.05293 A19 A20 A21 A22 A23 1 -0.08410 -0.02258 -0.03406 -0.01357 -0.00667 A24 A25 A26 A27 A28 1 -0.02881 0.00905 -0.00307 -0.01169 0.02086 A29 A30 A31 A32 A33 1 -0.01369 -0.00395 -0.01888 -0.00751 0.01995 A34 A35 A36 A37 A38 1 0.02871 0.02517 -0.01610 -0.01705 0.00214 A39 A40 A41 A42 A43 1 0.05696 0.02252 0.01701 0.00301 -0.01636 A44 A45 A46 A47 A48 1 0.00666 0.01709 -0.02261 0.00369 -0.00742 A49 A50 A51 A52 A53 1 0.00391 -0.00550 0.00000 0.00540 -0.01509 D1 D2 D3 D4 D5 1 -0.03595 0.00110 -0.09360 -0.02363 -0.01409 D6 D7 D8 D9 D10 1 0.02296 -0.07174 -0.00176 -0.02157 0.01548 D11 D12 D13 D14 D15 1 -0.07921 -0.00924 -0.01244 0.02035 0.00657 D16 D17 D18 D19 D20 1 -0.03433 -0.00155 -0.01532 -0.02776 0.00502 D21 D22 D23 D24 D25 1 -0.00875 0.01999 0.00591 0.00998 -0.00409 D26 D27 D28 D29 D30 1 -0.00672 -0.02079 0.10312 0.10121 0.03329 D31 D32 D33 D34 D35 1 0.03138 0.00092 -0.00099 0.00577 0.00386 D36 D37 D38 D39 D40 1 0.05232 0.03248 0.03449 -0.00164 -0.02147 D41 D42 D43 D44 D45 1 -0.01946 0.11270 0.09286 0.09487 0.05085 D46 D47 D48 D49 D50 1 0.03101 0.03302 -0.01687 -0.02490 -0.00487 D51 D52 D53 D54 D55 1 -0.01290 0.02019 0.01216 -0.10747 -0.12164 D56 D57 D58 D59 D60 1 -0.03260 -0.04677 0.01724 0.00307 -0.00541 D61 D62 D63 D64 D65 1 -0.01958 -0.00268 0.02215 -0.16291 -0.01087 D66 D67 D68 D69 D70 1 0.01396 -0.17110 0.15989 0.18472 -0.00035 D71 D72 D73 D74 D75 1 -0.00753 -0.00149 0.01096 0.01700 -0.14718 D76 D77 D78 D79 D80 1 -0.14113 -0.01037 -0.00005 -0.03385 -0.02353 D81 D82 D83 D84 D85 1 0.14776 0.15808 0.00958 0.01719 -0.00931 D86 D87 D88 D89 D90 1 -0.00169 0.04293 0.03390 -0.03529 -0.04073 RFO step: Lambda0=2.706995493D-08 Lambda=-1.37351007D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00682487 RMS(Int)= 0.00002405 Iteration 2 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87006 0.00003 0.00000 0.00107 0.00107 2.87113 R2 2.94576 0.00000 0.00000 0.00005 0.00005 2.94581 R3 2.03897 0.00000 0.00000 -0.00018 -0.00018 2.03879 R4 2.04993 0.00000 0.00000 -0.00009 -0.00009 2.04984 R5 4.27079 0.00000 0.00000 0.00322 0.00322 4.27401 R6 2.02954 0.00000 0.00000 0.00004 0.00004 2.02957 R7 2.58907 0.00000 0.00000 -0.00045 -0.00044 2.58863 R8 4.73577 0.00000 0.00000 0.00371 0.00371 4.73948 R9 2.87031 -0.00005 0.00000 -0.00118 -0.00118 2.86913 R10 4.27236 0.00000 0.00000 0.00112 0.00111 4.27347 R11 2.02953 0.00000 0.00000 -0.00003 -0.00003 2.02950 R12 2.58889 0.00008 0.00000 0.00052 0.00052 2.58941 R13 4.73604 0.00001 0.00000 -0.00237 -0.00236 4.73367 R14 2.03897 -0.00001 0.00000 0.00021 0.00021 2.03918 R15 2.04992 0.00000 0.00000 0.00005 0.00005 2.04997 R16 2.59515 -0.00006 0.00000 -0.00104 -0.00104 2.59411 R17 2.79950 0.00000 0.00000 -0.00036 -0.00035 2.79915 R18 2.00935 0.00002 0.00000 0.00035 0.00035 2.00970 R19 2.79954 -0.00002 0.00000 0.00007 0.00007 2.79961 R20 2.00938 -0.00002 0.00000 -0.00061 -0.00061 2.00878 R21 2.02797 -0.00001 0.00000 -0.00009 -0.00009 2.02789 R22 2.64098 -0.00003 0.00000 0.00033 0.00034 2.64132 R23 2.02796 0.00000 0.00000 -0.00016 -0.00016 2.02780 R24 2.63716 0.00000 0.00000 0.00012 0.00012 2.63728 R25 2.25098 0.00002 0.00000 0.00008 0.00008 2.25106 R26 2.63704 0.00001 0.00000 0.00035 0.00035 2.63739 R27 2.25098 0.00000 0.00000 -0.00001 -0.00001 2.25097 A1 1.96488 0.00003 0.00000 0.00051 0.00048 1.96536 A2 1.94458 0.00000 0.00000 -0.00016 -0.00015 1.94443 A3 1.84974 -0.00002 0.00000 0.00041 0.00042 1.85015 A4 1.94915 -0.00002 0.00000 -0.00114 -0.00113 1.94801 A5 1.89400 0.00001 0.00000 0.00074 0.00075 1.89475 A6 1.85453 0.00001 0.00000 -0.00028 -0.00028 1.85425 A7 1.72173 -0.00002 0.00000 -0.00312 -0.00312 1.71861 A8 2.02410 0.00002 0.00000 0.00052 0.00053 2.02463 A9 2.08756 -0.00001 0.00000 0.00062 0.00061 2.08816 A10 2.14926 -0.00001 0.00000 -0.00283 -0.00284 2.14643 A11 1.71355 0.00001 0.00000 0.00055 0.00055 1.71410 A12 1.64386 0.00002 0.00000 0.00054 0.00054 1.64440 A13 2.09545 -0.00001 0.00000 -0.00032 -0.00032 2.09513 A14 1.43034 0.00001 0.00000 0.00249 0.00250 1.43284 A15 1.49902 0.00001 0.00000 -0.00166 -0.00166 1.49736 A16 1.72085 0.00001 0.00000 0.00172 0.00172 1.72256 A17 2.02425 0.00000 0.00000 0.00019 0.00019 2.02443 A18 2.08761 -0.00001 0.00000 -0.00143 -0.00144 2.08617 A19 2.14827 0.00001 0.00000 0.00131 0.00130 2.14957 A20 1.71382 0.00001 0.00000 0.00116 0.00116 1.71498 A21 1.64408 -0.00001 0.00000 0.00058 0.00058 1.64466 A22 2.09541 0.00000 0.00000 -0.00018 -0.00018 2.09523 A23 1.43030 0.00000 0.00000 -0.00083 -0.00083 1.42947 A24 1.49964 0.00000 0.00000 0.00285 0.00286 1.50250 A25 1.96501 -0.00002 0.00000 -0.00008 -0.00011 1.96490 A26 1.94911 0.00001 0.00000 0.00037 0.00038 1.94949 A27 1.89403 0.00001 0.00000 0.00027 0.00028 1.89431 A28 1.94433 0.00001 0.00000 -0.00016 -0.00015 1.94418 A29 1.84989 0.00000 0.00000 -0.00082 -0.00081 1.84908 A30 1.85452 0.00000 0.00000 0.00040 0.00039 1.85491 A31 1.87462 0.00001 0.00000 -0.00084 -0.00085 1.87377 A32 1.68068 0.00001 0.00000 0.00059 0.00060 1.68128 A33 1.88515 -0.00002 0.00000 0.00029 0.00028 1.88543 A34 2.20978 -0.00001 0.00000 -0.00064 -0.00064 2.20914 A35 2.08938 0.00002 0.00000 0.00034 0.00034 2.08973 A36 1.87442 0.00001 0.00000 0.00105 0.00104 1.87546 A37 1.68153 -0.00002 0.00000 0.00025 0.00026 1.68179 A38 1.88483 0.00004 0.00000 0.00038 0.00037 1.88520 A39 2.20954 0.00000 0.00000 0.00050 0.00051 2.21005 A40 2.09004 -0.00004 0.00000 -0.00066 -0.00066 2.08939 A41 2.09587 0.00000 0.00000 0.00036 0.00036 2.09623 A42 2.07664 0.00002 0.00000 0.00012 0.00011 2.07674 A43 2.08362 -0.00002 0.00000 -0.00034 -0.00033 2.08328 A44 2.07676 -0.00002 0.00000 0.00022 0.00021 2.07697 A45 2.09578 0.00001 0.00000 0.00003 0.00003 2.09581 A46 2.08361 0.00000 0.00000 -0.00063 -0.00062 2.08299 A47 1.86185 -0.00002 0.00000 -0.00022 -0.00022 1.86163 A48 2.28814 0.00001 0.00000 0.00008 0.00009 2.28823 A49 2.13302 0.00001 0.00000 0.00011 0.00011 2.13313 A50 1.86170 0.00000 0.00000 -0.00027 -0.00027 1.86143 A51 2.28813 -0.00001 0.00000 0.00015 0.00015 2.28828 A52 2.13318 0.00001 0.00000 0.00011 0.00012 2.13330 A53 1.92328 -0.00001 0.00000 0.00017 0.00017 1.92344 D1 -1.16924 0.00001 0.00000 -0.00947 -0.00946 -1.17870 D2 -2.97639 0.00001 0.00000 -0.00856 -0.00856 -2.98495 D3 0.57376 0.00001 0.00000 -0.01056 -0.01055 0.56320 D4 -1.27309 0.00003 0.00000 -0.00651 -0.00651 -1.27960 D5 1.03612 0.00000 0.00000 -0.01073 -0.01073 1.02539 D6 -0.77103 -0.00001 0.00000 -0.00982 -0.00982 -0.78085 D7 2.77912 0.00000 0.00000 -0.01181 -0.01182 2.76730 D8 0.93227 0.00001 0.00000 -0.00777 -0.00777 0.92450 D9 3.04602 0.00000 0.00000 -0.01090 -0.01090 3.03512 D10 1.23887 -0.00001 0.00000 -0.01000 -0.00999 1.22888 D11 -1.49417 0.00000 0.00000 -0.01199 -0.01199 -1.50616 D12 2.94217 0.00001 0.00000 -0.00795 -0.00794 2.93423 D13 -0.00045 0.00001 0.00000 0.01462 0.01462 0.01417 D14 2.20219 0.00000 0.00000 0.01464 0.01464 2.21683 D15 -2.04252 0.00001 0.00000 0.01551 0.01551 -2.02701 D16 -2.20336 0.00001 0.00000 0.01535 0.01536 -2.18800 D17 -0.00072 0.00000 0.00000 0.01538 0.01538 0.01466 D18 2.03776 0.00001 0.00000 0.01624 0.01624 2.05401 D19 2.04133 0.00001 0.00000 0.01590 0.01590 2.05722 D20 -2.03922 0.00000 0.00000 0.01592 0.01591 -2.02331 D21 -0.00074 0.00001 0.00000 0.01678 0.01678 0.01604 D22 1.09814 -0.00002 0.00000 -0.00464 -0.00465 1.09348 D23 -0.84157 -0.00001 0.00000 -0.00497 -0.00498 -0.84655 D24 -3.12565 0.00000 0.00000 -0.00473 -0.00473 -3.13038 D25 1.21782 0.00001 0.00000 -0.00506 -0.00506 1.21277 D26 -1.01042 0.00000 0.00000 -0.00485 -0.00485 -1.01527 D27 -2.95013 0.00000 0.00000 -0.00518 -0.00517 -2.95531 D28 -0.60979 0.00000 0.00000 0.00007 0.00007 -0.60972 D29 2.78097 0.00001 0.00000 0.00185 0.00186 2.78282 D30 1.17770 -0.00002 0.00000 -0.00313 -0.00313 1.17457 D31 -1.71473 -0.00001 0.00000 -0.00134 -0.00134 -1.71607 D32 2.95718 0.00000 0.00000 -0.00222 -0.00222 2.95496 D33 0.06475 0.00001 0.00000 -0.00043 -0.00043 0.06432 D34 1.59160 -0.00002 0.00000 -0.00419 -0.00420 1.58740 D35 -1.30083 -0.00001 0.00000 -0.00241 -0.00241 -1.30325 D36 1.16960 -0.00001 0.00000 -0.00914 -0.00914 1.16046 D37 -1.03561 -0.00001 0.00000 -0.00944 -0.00944 -1.04505 D38 -3.04545 0.00000 0.00000 -0.00937 -0.00937 -3.05483 D39 2.97663 0.00000 0.00000 -0.00684 -0.00684 2.96979 D40 0.77142 0.00001 0.00000 -0.00714 -0.00714 0.76428 D41 -1.23843 0.00001 0.00000 -0.00707 -0.00707 -1.24550 D42 -0.57314 -0.00001 0.00000 -0.01050 -0.01050 -0.58363 D43 -2.77835 0.00000 0.00000 -0.01080 -0.01080 -2.78914 D44 1.49499 0.00000 0.00000 -0.01073 -0.01073 1.48426 D45 1.27386 -0.00001 0.00000 -0.00662 -0.00663 1.26724 D46 -0.93134 0.00000 0.00000 -0.00693 -0.00693 -0.93827 D47 -2.94119 0.00000 0.00000 -0.00685 -0.00686 -2.94805 D48 -1.09967 -0.00001 0.00000 -0.00471 -0.00470 -1.10437 D49 0.83996 0.00003 0.00000 -0.00395 -0.00395 0.83601 D50 3.12412 -0.00001 0.00000 -0.00560 -0.00560 3.11851 D51 -1.21943 0.00003 0.00000 -0.00485 -0.00485 -1.22428 D52 1.00883 -0.00001 0.00000 -0.00574 -0.00574 1.00309 D53 2.94847 0.00002 0.00000 -0.00499 -0.00499 2.94348 D54 -2.78119 0.00001 0.00000 0.00060 0.00060 -2.78059 D55 0.60972 0.00001 0.00000 0.00001 0.00001 0.60973 D56 1.71540 0.00000 0.00000 -0.00147 -0.00147 1.71393 D57 -1.17688 0.00001 0.00000 -0.00205 -0.00205 -1.17894 D58 -0.06453 0.00000 0.00000 -0.00314 -0.00314 -0.06767 D59 -2.95681 0.00000 0.00000 -0.00373 -0.00373 -2.96054 D60 1.30138 0.00000 0.00000 -0.00235 -0.00235 1.29903 D61 -1.59090 0.00001 0.00000 -0.00294 -0.00294 -1.59383 D62 0.00090 -0.00001 0.00000 0.00616 0.00616 0.00707 D63 -1.79532 -0.00001 0.00000 0.00530 0.00530 -1.79002 D64 1.81742 0.00001 0.00000 0.00500 0.00499 1.82242 D65 1.79637 0.00000 0.00000 0.00660 0.00660 1.80298 D66 0.00015 0.00000 0.00000 0.00574 0.00574 0.00589 D67 -2.67029 0.00002 0.00000 0.00544 0.00544 -2.66486 D68 -1.81677 -0.00001 0.00000 0.00672 0.00673 -1.81005 D69 2.67019 -0.00001 0.00000 0.00586 0.00586 2.67606 D70 -0.00025 0.00001 0.00000 0.00556 0.00556 0.00530 D71 1.86009 0.00001 0.00000 -0.00379 -0.00379 1.85630 D72 -1.26149 0.00001 0.00000 -0.00337 -0.00338 -1.26486 D73 -0.07081 -0.00001 0.00000 -0.00318 -0.00317 -0.07398 D74 3.09080 0.00000 0.00000 -0.00276 -0.00276 3.08804 D75 -2.77913 0.00002 0.00000 -0.00298 -0.00298 -2.78210 D76 0.38248 0.00002 0.00000 -0.00256 -0.00256 0.37992 D77 -1.86038 -0.00001 0.00000 -0.00762 -0.00761 -1.86799 D78 1.26101 -0.00001 0.00000 -0.00910 -0.00910 1.25192 D79 0.07056 0.00000 0.00000 -0.00629 -0.00629 0.06426 D80 -3.09124 0.00000 0.00000 -0.00778 -0.00778 -3.09902 D81 2.77899 -0.00001 0.00000 -0.00567 -0.00567 2.77332 D82 -0.38281 0.00000 0.00000 -0.00715 -0.00715 -0.38996 D83 -0.00015 0.00001 0.00000 0.00547 0.00547 0.00532 D84 2.89404 0.00000 0.00000 0.00379 0.00379 2.89783 D85 -2.89421 0.00001 0.00000 0.00479 0.00479 -2.88942 D86 -0.00002 0.00000 0.00000 0.00311 0.00311 0.00310 D87 -0.11762 0.00000 0.00000 0.00431 0.00431 -0.11330 D88 3.04197 0.00000 0.00000 0.00563 0.00564 3.04761 D89 0.11770 0.00000 0.00000 -0.00089 -0.00089 0.11681 D90 -3.04172 0.00000 0.00000 -0.00126 -0.00126 -3.04299 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.029341 0.001800 NO RMS Displacement 0.006825 0.001200 NO Predicted change in Energy=-6.695455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032253 -0.647150 0.246338 2 6 0 -0.143762 0.181081 1.507861 3 6 0 2.445052 0.102462 0.657756 4 6 0 1.510968 -0.682584 -0.245770 5 1 0 -0.369883 -1.640824 0.368334 6 1 0 -0.573334 -0.166070 -0.514227 7 1 0 1.859601 -1.693691 -0.389109 8 1 0 1.562736 -0.202508 -1.217177 9 6 0 0.997887 -1.146209 2.939736 10 6 0 2.299760 -1.191462 2.506725 11 1 0 3.495163 -0.017725 0.467436 12 1 0 -1.107051 0.122294 1.979139 13 6 0 1.986448 1.229957 1.287069 14 1 0 2.680093 1.965713 1.646354 15 6 0 0.658097 1.271263 1.719978 16 1 0 0.351214 2.039918 2.402955 17 6 0 2.508684 -2.486249 1.817751 18 6 0 0.339909 -2.413914 2.547210 19 8 0 1.272235 -3.133144 1.798010 20 8 0 3.482764 -2.962865 1.324813 21 8 0 -0.759047 -2.823272 2.755995 22 1 0 0.624057 -0.591996 3.766840 23 1 0 3.128880 -0.683189 2.935895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519338 0.000000 3 C 2.559841 2.725953 0.000000 4 C 1.558853 2.561107 1.518279 0.000000 5 H 1.078881 2.160785 3.323654 2.198397 0.000000 6 H 1.084727 2.096160 3.249048 2.164063 1.730666 7 H 2.199601 3.335675 2.159825 1.079088 2.355232 8 H 2.163784 3.238071 2.094484 1.084797 2.884028 9 C 2.904463 2.261708 2.976727 3.259701 2.954243 10 C 3.247648 2.975298 2.261423 2.908158 3.449876 11 H 3.526586 3.789958 1.073964 2.210821 4.193191 12 H 2.211936 1.074004 3.789972 3.528750 2.499340 13 C 2.902677 2.384677 1.370255 2.496696 3.825932 14 H 3.974690 3.343389 2.122328 3.458390 4.893139 15 C 2.498721 1.369842 2.384873 2.899840 3.371044 16 H 3.460213 2.121667 3.344192 3.971498 4.267029 17 C 3.461840 3.774407 2.837440 2.916636 3.331922 18 C 2.917211 2.836932 3.786002 3.488499 2.418465 19 O 3.182045 3.615705 3.625580 3.199888 2.639611 20 O 4.293211 4.803081 3.304245 3.399175 4.183961 21 O 3.414680 3.310974 4.819624 4.329678 2.692686 22 H 3.570324 2.508023 3.669428 4.110458 3.692940 23 H 4.101721 3.673748 2.504952 3.569402 4.444185 6 7 8 9 10 6 H 0.000000 7 H 2.875492 0.000000 8 H 2.249058 1.731316 0.000000 9 C 3.919090 3.481881 4.299948 0.000000 10 C 4.293279 2.971839 3.922841 1.372742 0.000000 11 H 4.187880 2.493510 2.570280 3.690817 2.639194 12 H 2.566102 4.208019 4.177283 2.638675 3.689263 13 C 3.427250 3.372445 2.915945 3.058550 2.729285 14 H 4.449427 4.267031 3.761579 3.766526 3.294335 15 C 2.928143 3.831816 3.408409 2.728999 3.062522 16 H 3.772416 4.900071 4.427371 3.295106 3.774840 17 C 4.507792 2.433041 3.914215 2.310209 1.481489 18 C 3.906304 3.383807 4.533898 1.481246 2.310205 19 O 4.189999 2.683377 4.214781 2.307968 2.308293 20 O 5.258902 2.680109 4.215185 3.476037 2.436038 21 O 4.217767 4.245580 5.295770 2.435799 3.475808 22 H 4.465724 4.473501 5.086575 1.063486 2.180649 23 H 5.086958 3.699707 4.464512 2.180719 1.063000 11 12 13 14 15 11 H 0.000000 12 H 4.846156 0.000000 13 C 2.122435 3.357918 0.000000 14 H 2.447083 4.225091 1.073111 0.000000 15 C 3.358466 2.122037 1.397724 2.139194 0.000000 16 H 4.226647 2.446107 2.138978 2.449822 1.073064 17 C 2.981628 4.461399 3.790059 4.458557 4.189645 18 C 4.474686 2.974685 4.192475 5.046696 3.790262 19 O 4.051873 4.036296 4.450598 5.291825 4.447703 20 O 3.067425 5.568909 4.451982 5.003853 5.105167 21 O 5.586313 3.066100 5.111179 5.999447 4.454980 22 H 4.411248 2.588980 3.365247 3.907124 2.768129 23 H 2.582692 4.416706 2.771986 2.980102 3.376848 16 17 18 19 20 16 H 0.000000 17 C 5.048102 0.000000 18 C 4.456183 2.289307 0.000000 19 O 5.289123 1.395589 1.395644 0.000000 20 O 5.999736 1.191210 3.416597 2.267013 0.000000 21 O 5.000794 3.416424 1.191163 2.267126 4.478920 22 H 2.976844 3.307410 2.210798 3.279308 4.444853 23 H 3.926164 2.210411 3.305276 3.277834 2.813848 21 22 23 21 O 0.000000 22 H 2.813073 0.000000 23 H 4.441655 2.640629 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.928330 -0.769892 1.447077 2 6 0 1.359491 -1.371521 0.120227 3 6 0 1.386411 1.354170 0.093819 4 6 0 0.954662 0.788693 1.435087 5 1 0 -0.033014 -1.148721 1.757383 6 1 0 1.644579 -1.121690 2.181827 7 1 0 0.011750 1.206081 1.753103 8 1 0 1.694373 1.126632 2.153006 9 6 0 -0.391440 -0.690409 -1.139000 10 6 0 -0.381747 0.682282 -1.145625 11 1 0 1.267812 2.414342 -0.030154 12 1 0 1.220071 -2.431356 0.016313 13 6 0 2.304364 0.673411 -0.662174 14 1 0 2.862066 1.186073 -1.422248 15 6 0 2.292436 -0.724168 -0.645942 16 1 0 2.843557 -1.263495 -1.392172 17 6 0 -1.427738 1.152360 -0.207681 18 6 0 -1.449173 -1.136842 -0.203058 19 8 0 -1.969229 0.013967 0.391083 20 8 0 -1.793623 2.251320 0.070520 21 8 0 -1.838653 -2.227370 0.076091 22 1 0 -0.083402 -1.330127 -1.930755 23 1 0 -0.069327 1.310430 -1.944243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022772 0.9006454 0.6863360 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2263290916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603584650 A.U. after 12 cycles Convg = 0.3960D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162883 -0.000093310 0.000154333 2 6 0.000022161 -0.000135682 -0.000357352 3 6 0.000073570 0.000688505 0.000111820 4 6 -0.000172526 0.000000470 0.000006990 5 1 -0.000094186 0.000048856 -0.000085973 6 1 0.000069180 0.000037495 -0.000043586 7 1 -0.000019765 -0.000020857 0.000067105 8 1 -0.000030184 -0.000055186 -0.000036627 9 6 -0.000069697 0.000102988 0.000456575 10 6 0.000081070 -0.000057709 -0.000162483 11 1 0.000022586 -0.000076289 0.000124278 12 1 -0.000010608 -0.000061649 -0.000070697 13 6 0.000115416 -0.000393600 -0.000223344 14 1 0.000024816 0.000046216 -0.000064827 15 6 0.000159822 -0.000058052 0.000226362 16 1 -0.000052692 0.000019501 0.000070672 17 6 -0.000188128 -0.000087155 -0.000128455 18 6 -0.000040022 0.000045996 -0.000124560 19 8 0.000019597 -0.000006119 -0.000044798 20 8 -0.000035903 -0.000030992 0.000151078 21 8 0.000071940 -0.000015729 0.000010288 22 1 0.000051790 -0.000126477 -0.000082655 23 1 0.000164646 0.000228779 0.000045855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688505 RMS 0.000151701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000423673 RMS 0.000066139 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 36 37 41 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.05328 0.00091 0.00356 0.00705 0.01105 Eigenvalues --- 0.01260 0.01353 0.01530 0.01756 0.01873 Eigenvalues --- 0.02088 0.02410 0.02573 0.02789 0.03192 Eigenvalues --- 0.03595 0.04058 0.04335 0.04429 0.04541 Eigenvalues --- 0.04751 0.05100 0.05555 0.05868 0.07103 Eigenvalues --- 0.07321 0.07540 0.08175 0.08592 0.09163 Eigenvalues --- 0.09924 0.11911 0.12842 0.13260 0.13867 Eigenvalues --- 0.15910 0.16898 0.19625 0.20507 0.22897 Eigenvalues --- 0.23388 0.24066 0.27011 0.27837 0.28809 Eigenvalues --- 0.30420 0.31547 0.33165 0.34915 0.35363 Eigenvalues --- 0.35690 0.36606 0.37006 0.37781 0.37900 Eigenvalues --- 0.38001 0.38205 0.38326 0.38379 0.43055 Eigenvalues --- 0.65253 1.03229 1.043621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00301 0.00704 0.00237 -0.00141 0.49657 R6 R7 R8 R9 R10 1 0.00080 -0.10682 0.22465 0.00199 0.49019 R11 R12 R13 R14 R15 1 0.00325 -0.11896 0.19507 0.00048 -0.00140 R16 R17 R18 R19 R20 1 -0.09573 0.01071 -0.01631 0.01486 -0.03834 R21 R22 R23 R24 R25 1 0.00250 0.14545 0.00178 -0.00147 -0.00416 R26 R27 A1 A2 A3 1 -0.00109 -0.00414 0.01156 0.00632 -0.01377 A4 A5 A6 A7 A8 1 0.00463 -0.00869 -0.00249 -0.05128 0.00785 A9 A10 A11 A12 A13 1 0.03843 -0.07517 -0.01291 -0.03008 -0.00765 A14 A15 A16 A17 A18 1 0.00848 -0.03116 -0.05064 0.00837 0.04843 A19 A20 A21 A22 A23 1 -0.07939 -0.01670 -0.03420 -0.01462 -0.00146 A24 A25 A26 A27 A28 1 -0.02796 0.00840 -0.00392 -0.01030 0.02090 A29 A30 A31 A32 A33 1 -0.01338 -0.00404 -0.01839 -0.00779 0.01908 A34 A35 A36 A37 A38 1 0.02628 0.02883 -0.01536 -0.02401 0.00475 A39 A40 A41 A42 A43 1 0.05748 0.02053 0.01610 0.00557 -0.02013 A44 A45 A46 A47 A48 1 0.00576 0.01827 -0.02353 0.00204 -0.00689 A49 A50 A51 A52 A53 1 0.00501 -0.00538 0.00008 0.00518 -0.01466 D1 D2 D3 D4 D5 1 -0.03762 0.00259 -0.09438 -0.02410 -0.01716 D6 D7 D8 D9 D10 1 0.02305 -0.07392 -0.00365 -0.02476 0.01545 D11 D12 D13 D14 D15 1 -0.08152 -0.01125 -0.00662 0.02502 0.01149 D16 D17 D18 D19 D20 1 -0.02804 0.00361 -0.00993 -0.02234 0.00930 D21 D22 D23 D24 D25 1 -0.00424 0.01945 0.00630 0.01201 -0.00114 D26 D27 D28 D29 D30 1 -0.00449 -0.01764 0.10203 0.10318 0.03181 D31 D32 D33 D34 D35 1 0.03295 -0.00309 -0.00195 0.00435 0.00550 D36 D37 D38 D39 D40 1 0.04661 0.02839 0.03032 0.00248 -0.01573 D41 D42 D43 D44 D45 1 -0.01380 0.10503 0.08681 0.08874 0.04429 D46 D47 D48 D49 D50 1 0.02607 0.02800 -0.01359 -0.02132 -0.00566 D51 D52 D53 D54 D55 1 -0.01339 0.01959 0.01186 -0.11096 -0.11502 D56 D57 D58 D59 D60 1 -0.04121 -0.04527 0.00206 -0.00200 -0.01379 D61 D62 D63 D64 D65 1 -0.01785 -0.00585 0.02549 -0.16198 -0.01452 D66 D67 D68 D69 D70 1 0.01683 -0.17065 0.15812 0.18946 0.00199 D71 D72 D73 D74 D75 1 -0.00576 0.00104 0.01252 0.01932 -0.14562 D76 D77 D78 D79 D80 1 -0.13882 -0.01539 -0.00671 -0.04017 -0.03150 D81 D82 D83 D84 D85 1 0.14419 0.15286 0.00874 0.01366 -0.00049 D86 D87 D88 D89 D90 1 0.00443 0.05036 0.04281 -0.04099 -0.04710 RFO step: Lambda0=1.567703416D-07 Lambda=-1.32435711D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00709438 RMS(Int)= 0.00002445 Iteration 2 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87113 -0.00016 0.00000 -0.00090 -0.00090 2.87023 R2 2.94581 -0.00003 0.00000 -0.00006 -0.00006 2.94574 R3 2.03879 -0.00002 0.00000 0.00019 0.00019 2.03898 R4 2.04984 0.00001 0.00000 0.00009 0.00009 2.04992 R5 4.27401 0.00003 0.00000 -0.00207 -0.00208 4.27193 R6 2.02957 -0.00002 0.00000 -0.00004 -0.00004 2.02953 R7 2.58863 0.00012 0.00000 0.00036 0.00036 2.58899 R8 4.73948 0.00005 0.00000 -0.00302 -0.00302 4.73645 R9 2.86913 0.00025 0.00000 0.00099 0.00099 2.87012 R10 4.27347 -0.00001 0.00000 -0.00122 -0.00123 4.27224 R11 2.02950 0.00001 0.00000 0.00003 0.00003 2.02953 R12 2.58941 -0.00042 0.00000 -0.00038 -0.00038 2.58903 R13 4.73367 -0.00001 0.00000 0.00291 0.00291 4.73659 R14 2.03918 0.00000 0.00000 -0.00021 -0.00021 2.03897 R15 2.04997 0.00001 0.00000 -0.00004 -0.00004 2.04992 R16 2.59411 0.00009 0.00000 0.00083 0.00082 2.59493 R17 2.79915 0.00002 0.00000 0.00036 0.00037 2.79951 R18 2.00970 -0.00020 0.00000 -0.00029 -0.00028 2.00941 R19 2.79961 0.00010 0.00000 -0.00011 -0.00011 2.79949 R20 2.00878 0.00024 0.00000 0.00055 0.00056 2.00933 R21 2.02789 0.00003 0.00000 0.00007 0.00007 2.02795 R22 2.64132 0.00009 0.00000 -0.00025 -0.00025 2.64106 R23 2.02780 0.00007 0.00000 0.00014 0.00014 2.02794 R24 2.63728 -0.00007 0.00000 -0.00011 -0.00011 2.63717 R25 2.25106 -0.00008 0.00000 -0.00008 -0.00008 2.25098 R26 2.63739 -0.00004 0.00000 -0.00024 -0.00024 2.63714 R27 2.25097 -0.00006 0.00000 0.00001 0.00001 2.25098 A1 1.96536 -0.00012 0.00000 -0.00025 -0.00028 1.96508 A2 1.94443 0.00002 0.00000 -0.00001 0.00000 1.94443 A3 1.85015 0.00009 0.00000 -0.00043 -0.00042 1.84973 A4 1.94801 0.00009 0.00000 0.00098 0.00099 1.94900 A5 1.89475 -0.00003 0.00000 -0.00064 -0.00063 1.89413 A6 1.85425 -0.00004 0.00000 0.00027 0.00027 1.85451 A7 1.71861 0.00012 0.00000 0.00259 0.00258 1.72120 A8 2.02463 -0.00010 0.00000 -0.00029 -0.00029 2.02434 A9 2.08816 0.00006 0.00000 -0.00073 -0.00074 2.08743 A10 2.14643 0.00006 0.00000 0.00223 0.00223 2.14865 A11 1.71410 0.00000 0.00000 -0.00020 -0.00020 1.71390 A12 1.64440 -0.00011 0.00000 -0.00049 -0.00049 1.64391 A13 2.09513 0.00004 0.00000 0.00026 0.00026 2.09539 A14 1.43284 0.00002 0.00000 -0.00228 -0.00228 1.43056 A15 1.49736 -0.00007 0.00000 0.00191 0.00191 1.49928 A16 1.72256 -0.00006 0.00000 -0.00142 -0.00142 1.72114 A17 2.02443 0.00003 0.00000 -0.00016 -0.00016 2.02427 A18 2.08617 -0.00002 0.00000 0.00138 0.00137 2.08754 A19 2.14957 0.00001 0.00000 -0.00100 -0.00101 2.14856 A20 1.71498 -0.00003 0.00000 -0.00102 -0.00102 1.71396 A21 1.64466 0.00002 0.00000 -0.00081 -0.00081 1.64385 A22 2.09523 0.00001 0.00000 0.00014 0.00014 2.09537 A23 1.42947 -0.00004 0.00000 0.00115 0.00115 1.43062 A24 1.50250 -0.00002 0.00000 -0.00326 -0.00326 1.49924 A25 1.96490 0.00011 0.00000 0.00014 0.00011 1.96501 A26 1.94949 -0.00006 0.00000 -0.00047 -0.00046 1.94903 A27 1.89431 -0.00004 0.00000 -0.00020 -0.00019 1.89412 A28 1.94418 -0.00001 0.00000 0.00024 0.00025 1.94443 A29 1.84908 -0.00002 0.00000 0.00072 0.00073 1.84981 A30 1.85491 0.00002 0.00000 -0.00042 -0.00043 1.85448 A31 1.87377 -0.00005 0.00000 0.00088 0.00087 1.87464 A32 1.68128 -0.00005 0.00000 -0.00006 -0.00005 1.68123 A33 1.88543 0.00001 0.00000 -0.00038 -0.00039 1.88505 A34 2.20914 0.00004 0.00000 0.00032 0.00033 2.20947 A35 2.08973 -0.00003 0.00000 -0.00005 -0.00005 2.08968 A36 1.87546 0.00002 0.00000 -0.00095 -0.00096 1.87450 A37 1.68179 0.00009 0.00000 -0.00063 -0.00062 1.68117 A38 1.88520 -0.00011 0.00000 -0.00013 -0.00013 1.88506 A39 2.21005 -0.00001 0.00000 -0.00048 -0.00047 2.20958 A40 2.08939 0.00011 0.00000 0.00029 0.00029 2.08967 A41 2.09623 -0.00003 0.00000 -0.00039 -0.00038 2.09585 A42 2.07674 -0.00001 0.00000 0.00004 0.00003 2.07677 A43 2.08328 0.00004 0.00000 0.00022 0.00022 2.08351 A44 2.07697 0.00002 0.00000 -0.00017 -0.00018 2.07679 A45 2.09581 -0.00005 0.00000 0.00003 0.00004 2.09585 A46 2.08299 0.00004 0.00000 0.00048 0.00048 2.08348 A47 1.86163 0.00008 0.00000 0.00010 0.00009 1.86172 A48 2.28823 -0.00004 0.00000 -0.00005 -0.00005 2.28818 A49 2.13313 -0.00005 0.00000 -0.00002 -0.00001 2.13312 A50 1.86143 0.00004 0.00000 0.00029 0.00029 1.86172 A51 2.28828 0.00001 0.00000 -0.00013 -0.00012 2.28816 A52 2.13330 -0.00005 0.00000 -0.00016 -0.00016 2.13313 A53 1.92344 -0.00003 0.00000 -0.00015 -0.00015 1.92330 D1 -1.17870 0.00001 0.00000 0.00938 0.00939 -1.16931 D2 -2.98495 -0.00002 0.00000 0.00830 0.00831 -2.97664 D3 0.56320 -0.00004 0.00000 0.01019 0.01019 0.57339 D4 -1.27960 -0.00003 0.00000 0.00636 0.00636 -1.27323 D5 1.02539 0.00005 0.00000 0.01049 0.01049 1.03588 D6 -0.78085 0.00001 0.00000 0.00941 0.00941 -0.77144 D7 2.76730 0.00000 0.00000 0.01129 0.01129 2.77859 D8 0.92450 0.00001 0.00000 0.00746 0.00746 0.93196 D9 3.03512 0.00006 0.00000 0.01057 0.01057 3.04569 D10 1.22888 0.00003 0.00000 0.00949 0.00949 1.23836 D11 -1.50616 0.00002 0.00000 0.01137 0.01137 -1.49479 D12 2.93423 0.00002 0.00000 0.00754 0.00755 2.94177 D13 0.01417 -0.00005 0.00000 -0.01432 -0.01432 -0.00014 D14 2.21683 -0.00003 0.00000 -0.01425 -0.01426 2.20257 D15 -2.02701 -0.00006 0.00000 -0.01516 -0.01516 -2.04217 D16 -2.18800 -0.00004 0.00000 -0.01489 -0.01489 -2.20288 D17 0.01466 -0.00003 0.00000 -0.01483 -0.01483 -0.00017 D18 2.05401 -0.00006 0.00000 -0.01573 -0.01573 2.03828 D19 2.05722 -0.00003 0.00000 -0.01540 -0.01540 2.04183 D20 -2.02331 -0.00001 0.00000 -0.01533 -0.01534 -2.03864 D21 0.01604 -0.00005 0.00000 -0.01624 -0.01624 -0.00020 D22 1.09348 0.00005 0.00000 0.00533 0.00532 1.09880 D23 -0.84655 0.00007 0.00000 0.00555 0.00554 -0.84101 D24 -3.13038 -0.00003 0.00000 0.00560 0.00560 -3.12479 D25 1.21277 -0.00001 0.00000 0.00582 0.00582 1.21859 D26 -1.01527 -0.00001 0.00000 0.00573 0.00573 -1.00954 D27 -2.95531 0.00001 0.00000 0.00595 0.00595 -2.94935 D28 -0.60972 0.00002 0.00000 0.00008 0.00009 -0.60963 D29 2.78282 -0.00004 0.00000 -0.00152 -0.00152 2.78131 D30 1.17457 0.00011 0.00000 0.00266 0.00266 1.17724 D31 -1.71607 0.00004 0.00000 0.00106 0.00106 -1.71501 D32 2.95496 0.00004 0.00000 0.00218 0.00218 2.95715 D33 0.06432 -0.00002 0.00000 0.00058 0.00058 0.06490 D34 1.58740 0.00007 0.00000 0.00375 0.00375 1.59115 D35 -1.30325 0.00000 0.00000 0.00215 0.00214 -1.30110 D36 1.16046 0.00002 0.00000 0.00902 0.00901 1.16947 D37 -1.04505 0.00002 0.00000 0.00933 0.00933 -1.03571 D38 -3.05483 0.00002 0.00000 0.00931 0.00930 -3.04552 D39 2.96979 -0.00004 0.00000 0.00704 0.00703 2.97682 D40 0.76428 -0.00003 0.00000 0.00735 0.00736 0.77164 D41 -1.24550 -0.00004 0.00000 0.00733 0.00732 -1.23818 D42 -0.58363 0.00003 0.00000 0.01048 0.01048 -0.57315 D43 -2.78914 0.00004 0.00000 0.01079 0.01080 -2.77834 D44 1.48426 0.00003 0.00000 0.01077 0.01077 1.49503 D45 1.26724 -0.00001 0.00000 0.00621 0.00621 1.27344 D46 -0.93827 0.00000 0.00000 0.00653 0.00653 -0.93174 D47 -2.94805 -0.00001 0.00000 0.00650 0.00650 -2.94156 D48 -1.10437 0.00005 0.00000 0.00550 0.00551 -1.09887 D49 0.83601 -0.00003 0.00000 0.00489 0.00489 0.84091 D50 3.11851 0.00004 0.00000 0.00627 0.00627 3.12479 D51 -1.22428 -0.00004 0.00000 0.00566 0.00566 -1.21862 D52 1.00309 0.00003 0.00000 0.00648 0.00648 1.00957 D53 2.94348 -0.00005 0.00000 0.00588 0.00587 2.94935 D54 -2.78059 -0.00003 0.00000 -0.00076 -0.00076 -2.78136 D55 0.60973 -0.00004 0.00000 -0.00022 -0.00022 0.60951 D56 1.71393 0.00003 0.00000 0.00111 0.00111 1.71504 D57 -1.17894 0.00001 0.00000 0.00165 0.00165 -1.17729 D58 -0.06767 0.00005 0.00000 0.00277 0.00277 -0.06490 D59 -2.96054 0.00004 0.00000 0.00331 0.00331 -2.95723 D60 1.29903 -0.00002 0.00000 0.00211 0.00212 1.30115 D61 -1.59383 -0.00003 0.00000 0.00265 0.00266 -1.59117 D62 0.00707 0.00008 0.00000 -0.00708 -0.00708 -0.00002 D63 -1.79002 0.00002 0.00000 -0.00594 -0.00594 -1.79596 D64 1.82242 0.00002 0.00000 -0.00532 -0.00532 1.81710 D65 1.80298 0.00000 0.00000 -0.00694 -0.00693 1.79604 D66 0.00589 -0.00006 0.00000 -0.00579 -0.00579 0.00010 D67 -2.66486 -0.00006 0.00000 -0.00517 -0.00517 -2.67003 D68 -1.81005 0.00003 0.00000 -0.00723 -0.00723 -1.81727 D69 2.67606 -0.00004 0.00000 -0.00609 -0.00608 2.66997 D70 0.00530 -0.00004 0.00000 -0.00546 -0.00546 -0.00016 D71 1.85630 -0.00002 0.00000 0.00425 0.00424 1.86053 D72 -1.26486 -0.00005 0.00000 0.00402 0.00401 -1.26085 D73 -0.07398 0.00005 0.00000 0.00341 0.00341 -0.07057 D74 3.08804 0.00002 0.00000 0.00318 0.00318 3.09123 D75 -2.78210 0.00001 0.00000 0.00355 0.00355 -2.77855 D76 0.37992 -0.00002 0.00000 0.00332 0.00332 0.38325 D77 -1.86799 0.00002 0.00000 0.00744 0.00745 -1.86054 D78 1.25192 0.00005 0.00000 0.00888 0.00889 1.26081 D79 0.06426 0.00005 0.00000 0.00614 0.00614 0.07040 D80 -3.09902 0.00008 0.00000 0.00759 0.00758 -3.09144 D81 2.77332 0.00002 0.00000 0.00534 0.00534 2.77866 D82 -0.38996 0.00005 0.00000 0.00678 0.00678 -0.38318 D83 0.00532 -0.00008 0.00000 -0.00525 -0.00525 0.00007 D84 2.89783 -0.00003 0.00000 -0.00372 -0.00373 2.89411 D85 -2.88942 -0.00008 0.00000 -0.00463 -0.00463 -2.89404 D86 0.00310 -0.00003 0.00000 -0.00310 -0.00310 0.00000 D87 -0.11330 -0.00002 0.00000 -0.00400 -0.00400 -0.11730 D88 3.04761 -0.00005 0.00000 -0.00529 -0.00528 3.04233 D89 0.11681 -0.00002 0.00000 0.00056 0.00056 0.11736 D90 -3.04299 0.00001 0.00000 0.00076 0.00076 -3.04223 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.029672 0.001800 NO RMS Displacement 0.007094 0.001200 NO Predicted change in Energy=-6.578503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027014 -0.641634 0.245820 2 6 0 -0.144274 0.182113 1.510351 3 6 0 2.442754 0.100812 0.656109 4 6 0 1.506587 -0.688220 -0.242661 5 1 0 -0.385585 -1.631826 0.361926 6 1 0 -0.571483 -0.150452 -0.513966 7 1 0 1.850388 -1.702214 -0.376103 8 1 0 1.562323 -0.217818 -1.218545 9 6 0 0.997741 -1.147505 2.938031 10 6 0 2.301125 -1.188527 2.507767 11 1 0 3.492496 -0.020859 0.464599 12 1 0 -1.106750 0.123650 1.983276 13 6 0 1.986221 1.229229 1.284835 14 1 0 2.681323 1.965545 1.640242 15 6 0 0.659685 1.270919 1.722815 16 1 0 0.355506 2.038646 2.408161 17 6 0 2.516311 -2.483712 1.821603 18 6 0 0.343656 -2.415406 2.538955 19 8 0 1.280714 -3.131784 1.793172 20 8 0 3.494751 -2.960409 1.337561 21 8 0 -0.755791 -2.826797 2.741082 22 1 0 0.620637 -0.597529 3.766283 23 1 0 3.127373 -0.676386 2.938601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518861 0.000000 3 C 2.560344 2.725629 0.000000 4 C 1.558820 2.560445 1.518805 0.000000 5 H 1.078981 2.160437 3.329877 2.199144 0.000000 6 H 1.084773 2.095463 3.243121 2.163603 1.730957 7 H 2.199161 3.329876 2.160384 1.078976 2.355678 8 H 2.163598 3.243346 2.095473 1.084773 2.879523 9 C 2.906238 2.260609 2.975488 3.253716 2.963862 10 C 3.253779 2.975478 2.260773 2.906278 3.466923 11 H 3.527433 3.789576 1.073982 2.211203 4.200627 12 H 2.211297 1.073981 3.789574 3.527529 2.496107 13 C 2.901409 2.384600 1.370053 2.497981 3.829212 14 H 3.973305 3.343875 2.121948 3.459450 4.897050 15 C 2.497928 1.370033 2.384607 2.901477 3.372023 16 H 3.459411 2.121922 3.343874 3.973367 4.267161 17 C 3.474614 3.779182 2.836116 2.916251 3.358180 18 C 2.916333 2.836055 3.779243 3.474618 2.425953 19 O 3.188559 3.618355 3.618415 3.188517 2.659867 20 O 4.312055 4.811217 3.307892 3.407747 4.215923 21 O 3.407940 3.307899 4.811310 4.312145 2.688009 22 H 3.570434 2.506424 3.671645 4.106674 3.697554 23 H 4.106641 3.671593 2.506494 3.570366 4.460157 6 7 8 9 10 6 H 0.000000 7 H 2.879658 0.000000 8 H 2.248133 1.730931 0.000000 9 C 3.920824 3.466726 4.296533 0.000000 10 C 4.296550 2.963738 3.920906 1.373178 0.000000 11 H 4.182142 2.496047 2.568527 3.689308 2.637679 12 H 2.568629 4.200608 4.182368 2.637475 3.689242 13 C 3.417756 3.372021 2.922421 3.059251 2.727687 14 H 4.438334 4.267148 3.767213 3.769587 3.293223 15 C 2.922201 3.829197 3.417995 2.727601 3.059306 16 H 3.766999 4.897023 4.438584 3.293142 3.769616 17 C 4.520338 2.425717 3.909843 2.310393 1.481428 18 C 3.909964 3.358043 4.520326 1.481439 2.310387 19 O 4.200221 2.659691 4.200112 2.308276 2.308274 20 O 5.278093 2.687681 4.217791 3.476088 2.435917 21 O 4.218071 4.215887 5.278169 2.435916 3.476076 22 H 4.465597 4.460042 5.087186 1.063336 2.181096 23 H 5.087078 3.697334 4.465594 2.181120 1.063293 11 12 13 14 15 11 H 0.000000 12 H 4.845650 0.000000 13 C 2.122351 3.358064 0.000000 14 H 2.446618 4.226079 1.073146 0.000000 15 C 3.358067 2.122347 1.397591 2.139239 0.000000 16 H 4.226074 2.446616 2.139216 2.450402 1.073140 17 C 2.976582 4.466659 3.788806 4.456008 4.189759 18 C 4.466766 2.976451 4.189774 5.046296 3.788793 19 O 4.041651 4.041531 4.446862 5.288464 4.446844 20 O 3.066435 5.576933 4.453259 5.001830 5.107853 21 O 5.577061 3.066363 5.107899 5.999345 4.453282 22 H 4.413756 2.585165 3.370378 3.916098 2.769186 23 H 2.585289 4.413672 2.769213 2.977330 3.370403 16 17 18 19 20 16 H 0.000000 17 C 5.046271 0.000000 18 C 4.455988 2.289037 0.000000 19 O 5.288437 1.395531 1.395517 0.000000 20 O 5.999300 1.191168 3.416106 2.266917 0.000000 21 O 5.001835 3.416110 1.191169 2.266915 4.478263 22 H 2.977282 3.306516 2.210821 3.278920 4.443245 23 H 3.916122 2.210771 3.306507 3.278893 2.813372 21 22 23 21 O 0.000000 22 H 2.813401 0.000000 23 H 4.443225 2.641022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.941259 -0.779339 1.441542 2 6 0 1.372478 -1.362849 0.107186 3 6 0 1.372611 1.362780 0.107141 4 6 0 0.941228 0.779481 1.441472 5 1 0 -0.010753 -1.177759 1.756399 6 1 0 1.669780 -1.123952 2.167649 7 1 0 -0.010837 1.177919 1.756129 8 1 0 1.669594 1.124181 2.167695 9 6 0 -0.385881 -0.686632 -1.142316 10 6 0 -0.385907 0.686546 -1.142426 11 1 0 1.243026 2.422796 -0.006925 12 1 0 1.242764 -2.422854 -0.006832 13 6 0 2.297762 0.698695 -0.654523 14 1 0 2.852143 1.225060 -1.407679 15 6 0 2.297709 -0.698896 -0.654459 16 1 0 2.852053 -1.225342 -1.407576 17 6 0 -1.437794 1.144541 -0.205194 18 6 0 -1.437861 -1.144496 -0.205106 19 8 0 -1.967211 0.000053 0.392609 20 8 0 -1.816883 2.239173 0.072214 21 8 0 -1.817064 -2.239090 0.072294 22 1 0 -0.076084 -1.320577 -1.937818 23 1 0 -0.076044 1.320445 -1.937882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022473 0.9009311 0.6866121 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2930009126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603591243 A.U. after 12 cycles Convg = 0.4569D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016644 0.000005066 0.000011182 2 6 0.000012065 -0.000018909 -0.000008680 3 6 0.000013996 0.000014677 0.000018192 4 6 -0.000006876 0.000007115 0.000000998 5 1 -0.000000370 0.000002324 0.000001842 6 1 0.000003853 -0.000001002 -0.000004898 7 1 -0.000000035 -0.000000152 0.000000898 8 1 -0.000004344 0.000004671 0.000000362 9 6 0.000031597 0.000009036 0.000015019 10 6 -0.000042057 -0.000001819 -0.000011091 11 1 -0.000001217 -0.000006448 0.000003845 12 1 0.000000295 -0.000006746 -0.000006202 13 6 -0.000016966 -0.000014724 -0.000015233 14 1 0.000003059 0.000001230 -0.000004997 15 6 0.000023068 0.000006745 0.000001073 16 1 -0.000007246 0.000005712 0.000002581 17 6 -0.000009180 -0.000000710 -0.000003477 18 6 -0.000000470 0.000000698 -0.000004855 19 8 0.000002667 -0.000003107 0.000001906 20 8 -0.000000210 -0.000000837 0.000004260 21 8 0.000003060 0.000001091 -0.000000927 22 1 0.000006267 -0.000011402 -0.000013904 23 1 0.000005688 0.000007492 0.000012106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042057 RMS 0.000010421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030774 RMS 0.000004654 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 36 37 39 40 41 43 44 45 46 47 48 49 50 51 52 53 54 Eigenvalues --- -0.05345 0.00115 0.00174 0.00724 0.01093 Eigenvalues --- 0.01292 0.01366 0.01531 0.01781 0.01873 Eigenvalues --- 0.02094 0.02476 0.02564 0.02778 0.03216 Eigenvalues --- 0.03596 0.04063 0.04343 0.04420 0.04555 Eigenvalues --- 0.04751 0.05117 0.05568 0.05888 0.07120 Eigenvalues --- 0.07325 0.07530 0.08193 0.08607 0.09254 Eigenvalues --- 0.09967 0.11937 0.12908 0.13264 0.13880 Eigenvalues --- 0.15938 0.16904 0.19675 0.20532 0.22912 Eigenvalues --- 0.23408 0.24121 0.27011 0.27837 0.28868 Eigenvalues --- 0.30440 0.31560 0.33289 0.34944 0.35367 Eigenvalues --- 0.35700 0.36607 0.37007 0.37785 0.37900 Eigenvalues --- 0.38003 0.38209 0.38328 0.38380 0.43184 Eigenvalues --- 0.65244 1.03229 1.043641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00141 0.00767 0.00222 -0.00123 0.48931 R6 R7 R8 R9 R10 1 0.00052 -0.10528 0.21521 0.00193 0.49457 R11 R12 R13 R14 R15 1 0.00282 -0.12065 0.19156 0.00061 -0.00119 R16 R17 R18 R19 R20 1 -0.09675 0.01167 -0.01786 0.01423 -0.03688 R21 R22 R23 R24 R25 1 0.00268 0.14354 0.00251 -0.00161 -0.00419 R26 R27 A1 A2 A3 1 -0.00176 -0.00428 0.01197 0.00662 -0.01255 A4 A5 A6 A7 A8 1 0.00469 -0.01097 -0.00227 -0.04982 0.00695 A9 A10 A11 A12 A13 1 0.03823 -0.07268 -0.01286 -0.03261 -0.00591 A14 A15 A16 A17 A18 1 0.00998 -0.03537 -0.05367 0.01053 0.04634 A19 A20 A21 A22 A23 1 -0.08148 -0.02085 -0.03590 -0.01142 -0.00599 A24 A25 A26 A27 A28 1 -0.02882 0.00963 -0.00377 -0.01163 0.02023 A29 A30 A31 A32 A33 1 -0.01268 -0.00422 -0.01766 -0.00911 0.01836 A34 A35 A36 A37 A38 1 0.02588 0.03096 -0.01456 -0.02156 0.00558 A39 A40 A41 A42 A43 1 0.05644 0.02183 0.01516 0.00787 -0.02062 A44 A45 A46 A47 A48 1 0.00632 0.01797 -0.02316 0.00219 -0.00670 A49 A50 A51 A52 A53 1 0.00476 -0.00496 -0.00022 0.00507 -0.01475 D1 D2 D3 D4 D5 1 -0.03847 0.00116 -0.09725 -0.02264 -0.01735 D6 D7 D8 D9 D10 1 0.02228 -0.07613 -0.00152 -0.02385 0.01578 D11 D12 D13 D14 D15 1 -0.08263 -0.00802 -0.00658 0.02526 0.01079 D16 D17 D18 D19 D20 1 -0.02881 0.00303 -0.01143 -0.02200 0.00984 D21 D22 D23 D24 D25 1 -0.00462 0.01577 0.00373 0.00766 -0.00438 D26 D27 D28 D29 D30 1 -0.00756 -0.01960 0.10565 0.10387 0.03564 D31 D32 D33 D34 D35 1 0.03386 -0.00040 -0.00217 0.00820 0.00643 D36 D37 D38 D39 D40 1 0.04418 0.02532 0.02739 -0.00569 -0.02455 D41 D42 D43 D44 D45 1 -0.02248 0.10712 0.08826 0.09033 0.04180 D46 D47 D48 D49 D50 1 0.02294 0.02501 -0.01557 -0.02123 -0.00826 D51 D52 D53 D54 D55 1 -0.01393 0.01468 0.00902 -0.10822 -0.11618 D56 D57 D58 D59 D60 1 -0.03335 -0.04132 0.01513 0.00717 -0.00714 D61 D62 D63 D64 D65 1 -0.01511 -0.00117 0.02675 -0.16322 -0.01130 D66 D67 D68 D69 D70 1 0.01662 -0.17334 0.16406 0.19198 0.00202 D71 D72 D73 D74 D75 1 -0.00389 0.00267 0.01429 0.02084 -0.14558 D76 D77 D78 D79 D80 1 -0.13902 -0.01883 -0.00446 -0.04158 -0.02722 D81 D82 D83 D84 D85 1 0.14444 0.15880 0.00637 0.01406 -0.00669 D86 D87 D88 D89 D90 1 0.00100 0.05304 0.04041 -0.04365 -0.04955 RFO step: Lambda0=3.831099257D-10 Lambda=-3.91905401D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036506 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87023 -0.00002 0.00000 -0.00019 -0.00019 2.87005 R2 2.94574 -0.00001 0.00000 0.00002 0.00002 2.94576 R3 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03897 R4 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R5 4.27193 0.00000 0.00000 0.00071 0.00071 4.27264 R6 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R7 2.58899 0.00001 0.00000 0.00001 0.00001 2.58900 R8 4.73645 0.00000 0.00000 0.00027 0.00027 4.73672 R9 2.87012 0.00000 0.00000 0.00007 0.00007 2.87020 R10 4.27224 0.00000 0.00000 -0.00040 -0.00040 4.27184 R11 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R12 2.58903 -0.00002 0.00000 -0.00008 -0.00008 2.58895 R13 4.73659 0.00000 0.00000 0.00005 0.00005 4.73664 R14 2.03897 0.00000 0.00000 0.00001 0.00001 2.03898 R15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R16 2.59493 -0.00003 0.00000 -0.00007 -0.00007 2.59486 R17 2.79951 0.00000 0.00000 -0.00002 -0.00002 2.79950 R18 2.00941 -0.00002 0.00000 -0.00010 -0.00010 2.00931 R19 2.79949 0.00000 0.00000 0.00007 0.00007 2.79956 R20 2.00933 0.00001 0.00000 0.00009 0.00009 2.00942 R21 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R22 2.64106 -0.00001 0.00000 -0.00002 -0.00002 2.64105 R23 2.02794 0.00001 0.00000 0.00004 0.00004 2.02798 R24 2.63717 -0.00001 0.00000 -0.00008 -0.00008 2.63709 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R26 2.63714 0.00000 0.00000 0.00003 0.00003 2.63718 R27 2.25098 0.00000 0.00000 -0.00001 -0.00001 2.25098 A1 1.96508 -0.00001 0.00000 -0.00009 -0.00009 1.96498 A2 1.94443 0.00000 0.00000 -0.00002 -0.00002 1.94441 A3 1.84973 0.00001 0.00000 0.00016 0.00016 1.84989 A4 1.94900 0.00000 0.00000 0.00007 0.00007 1.94907 A5 1.89413 0.00000 0.00000 -0.00008 -0.00008 1.89404 A6 1.85451 0.00000 0.00000 -0.00003 -0.00003 1.85449 A7 1.72120 0.00000 0.00000 -0.00020 -0.00020 1.72100 A8 2.02434 -0.00001 0.00000 -0.00011 -0.00011 2.02423 A9 2.08743 0.00000 0.00000 0.00013 0.00013 2.08756 A10 2.14865 0.00000 0.00000 -0.00030 -0.00030 2.14835 A11 1.71390 0.00000 0.00000 0.00003 0.00003 1.71392 A12 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A13 2.09539 0.00000 0.00000 0.00003 0.00003 2.09543 A14 1.43056 0.00000 0.00000 -0.00008 -0.00008 1.43048 A15 1.49928 0.00000 0.00000 0.00022 0.00022 1.49950 A16 1.72114 0.00000 0.00000 0.00024 0.00024 1.72138 A17 2.02427 0.00000 0.00000 0.00002 0.00002 2.02429 A18 2.08754 0.00000 0.00000 -0.00018 -0.00018 2.08736 A19 2.14856 0.00000 0.00000 0.00031 0.00031 2.14887 A20 1.71396 0.00000 0.00000 -0.00019 -0.00019 1.71376 A21 1.64385 0.00000 0.00000 -0.00001 -0.00001 1.64384 A22 2.09537 0.00000 0.00000 0.00015 0.00015 2.09551 A23 1.43062 0.00000 0.00000 0.00000 0.00000 1.43062 A24 1.49924 0.00000 0.00000 -0.00021 -0.00021 1.49904 A25 1.96501 0.00000 0.00000 0.00009 0.00009 1.96511 A26 1.94903 0.00000 0.00000 -0.00003 -0.00003 1.94900 A27 1.89412 0.00000 0.00000 -0.00007 -0.00007 1.89405 A28 1.94443 0.00000 0.00000 0.00004 0.00004 1.94447 A29 1.84981 0.00000 0.00000 -0.00010 -0.00010 1.84971 A30 1.85448 0.00000 0.00000 0.00006 0.00006 1.85454 A31 1.87464 0.00000 0.00000 -0.00020 -0.00020 1.87444 A32 1.68123 0.00000 0.00000 0.00012 0.00012 1.68135 A33 1.88505 0.00000 0.00000 -0.00001 -0.00001 1.88503 A34 2.20947 0.00000 0.00000 0.00008 0.00008 2.20955 A35 2.08968 0.00000 0.00000 0.00007 0.00007 2.08975 A36 1.87450 0.00000 0.00000 0.00019 0.00019 1.87469 A37 1.68117 0.00000 0.00000 -0.00021 -0.00021 1.68096 A38 1.88506 0.00000 0.00000 0.00001 0.00001 1.88507 A39 2.20958 -0.00001 0.00000 -0.00013 -0.00013 2.20945 A40 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 A41 2.09585 -0.00001 0.00000 -0.00004 -0.00004 2.09582 A42 2.07677 0.00000 0.00000 0.00003 0.00003 2.07681 A43 2.08351 0.00000 0.00000 0.00001 0.00001 2.08351 A44 2.07679 0.00000 0.00000 -0.00002 -0.00002 2.07677 A45 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A46 2.08348 0.00001 0.00000 0.00008 0.00008 2.08356 A47 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A48 2.28818 0.00000 0.00000 -0.00005 -0.00005 2.28813 A49 2.13312 0.00000 0.00000 0.00004 0.00004 2.13316 A50 1.86172 0.00000 0.00000 0.00003 0.00003 1.86176 A51 2.28816 0.00000 0.00000 0.00002 0.00002 2.28817 A52 2.13313 0.00000 0.00000 -0.00005 -0.00005 2.13308 A53 1.92330 -0.00001 0.00000 -0.00002 -0.00002 1.92328 D1 -1.16931 0.00000 0.00000 -0.00022 -0.00022 -1.16953 D2 -2.97664 0.00000 0.00000 -0.00011 -0.00011 -2.97675 D3 0.57339 0.00000 0.00000 -0.00027 -0.00027 0.57312 D4 -1.27323 0.00000 0.00000 -0.00047 -0.00047 -1.27370 D5 1.03588 0.00000 0.00000 -0.00021 -0.00021 1.03567 D6 -0.77144 0.00000 0.00000 -0.00011 -0.00011 -0.77155 D7 2.77859 0.00000 0.00000 -0.00027 -0.00027 2.77832 D8 0.93196 0.00000 0.00000 -0.00047 -0.00047 0.93150 D9 3.04569 0.00000 0.00000 -0.00017 -0.00017 3.04553 D10 1.23836 0.00000 0.00000 -0.00006 -0.00006 1.23830 D11 -1.49479 0.00000 0.00000 -0.00022 -0.00022 -1.49501 D12 2.94177 0.00000 0.00000 -0.00042 -0.00042 2.94135 D13 -0.00014 0.00000 0.00000 0.00036 0.00036 0.00022 D14 2.20257 0.00000 0.00000 0.00046 0.00046 2.20303 D15 -2.04217 0.00000 0.00000 0.00048 0.00048 -2.04169 D16 -2.20288 0.00000 0.00000 0.00041 0.00041 -2.20248 D17 -0.00017 0.00000 0.00000 0.00051 0.00051 0.00034 D18 2.03828 0.00000 0.00000 0.00052 0.00052 2.03880 D19 2.04183 0.00000 0.00000 0.00045 0.00045 2.04228 D20 -2.03864 0.00000 0.00000 0.00055 0.00055 -2.03809 D21 -0.00020 0.00000 0.00000 0.00057 0.00057 0.00037 D22 1.09880 0.00000 0.00000 0.00061 0.00061 1.09941 D23 -0.84101 0.00000 0.00000 0.00063 0.00063 -0.84038 D24 -3.12479 0.00000 0.00000 0.00046 0.00046 -3.12433 D25 1.21859 0.00000 0.00000 0.00047 0.00047 1.21906 D26 -1.00954 0.00000 0.00000 0.00050 0.00050 -1.00904 D27 -2.94935 0.00000 0.00000 0.00052 0.00052 -2.94883 D28 -0.60963 0.00000 0.00000 0.00013 0.00013 -0.60951 D29 2.78131 -0.00001 0.00000 -0.00007 -0.00007 2.78123 D30 1.17724 0.00000 0.00000 -0.00006 -0.00006 1.17718 D31 -1.71501 0.00000 0.00000 -0.00026 -0.00026 -1.71527 D32 2.95715 0.00000 0.00000 -0.00001 -0.00001 2.95714 D33 0.06490 0.00000 0.00000 -0.00020 -0.00020 0.06470 D34 1.59115 0.00000 0.00000 -0.00004 -0.00004 1.59110 D35 -1.30110 0.00000 0.00000 -0.00024 -0.00024 -1.30134 D36 1.16947 0.00000 0.00000 -0.00023 -0.00023 1.16925 D37 -1.03571 0.00000 0.00000 -0.00029 -0.00029 -1.03600 D38 -3.04552 0.00000 0.00000 -0.00033 -0.00033 -3.04585 D39 2.97682 0.00000 0.00000 -0.00032 -0.00032 2.97650 D40 0.77164 0.00000 0.00000 -0.00038 -0.00038 0.77126 D41 -1.23818 0.00000 0.00000 -0.00042 -0.00042 -1.23859 D42 -0.57315 0.00000 0.00000 -0.00032 -0.00032 -0.57347 D43 -2.77834 0.00000 0.00000 -0.00038 -0.00038 -2.77872 D44 1.49503 0.00000 0.00000 -0.00042 -0.00041 1.49462 D45 1.27344 0.00000 0.00000 -0.00052 -0.00052 1.27293 D46 -0.93174 0.00000 0.00000 -0.00058 -0.00058 -0.93232 D47 -2.94156 0.00000 0.00000 -0.00062 -0.00062 -2.94217 D48 -1.09887 0.00000 0.00000 0.00063 0.00063 -1.09824 D49 0.84091 0.00000 0.00000 0.00060 0.00060 0.84151 D50 3.12479 0.00000 0.00000 0.00060 0.00060 3.12538 D51 -1.21862 0.00000 0.00000 0.00057 0.00057 -1.21805 D52 1.00957 0.00000 0.00000 0.00048 0.00048 1.01005 D53 2.94935 0.00000 0.00000 0.00045 0.00045 2.94980 D54 -2.78136 0.00000 0.00000 0.00020 0.00020 -2.78116 D55 0.60951 0.00000 0.00000 0.00018 0.00018 0.60969 D56 1.71504 0.00000 0.00000 -0.00004 -0.00004 1.71500 D57 -1.17729 0.00001 0.00000 -0.00005 -0.00005 -1.17734 D58 -0.06490 0.00000 0.00000 0.00017 0.00017 -0.06474 D59 -2.95723 0.00000 0.00000 0.00015 0.00015 -2.95708 D60 1.30115 0.00000 0.00000 0.00002 0.00002 1.30117 D61 -1.59117 0.00000 0.00000 0.00000 0.00000 -1.59117 D62 -0.00002 0.00000 0.00000 -0.00054 -0.00054 -0.00056 D63 -1.79596 0.00000 0.00000 -0.00038 -0.00038 -1.79634 D64 1.81710 0.00000 0.00000 -0.00017 -0.00017 1.81693 D65 1.79604 0.00000 0.00000 -0.00050 -0.00050 1.79554 D66 0.00010 0.00000 0.00000 -0.00034 -0.00034 -0.00023 D67 -2.67003 0.00000 0.00000 -0.00012 -0.00012 -2.67015 D68 -1.81727 0.00000 0.00000 -0.00017 -0.00017 -1.81744 D69 2.66997 0.00000 0.00000 -0.00001 -0.00001 2.66996 D70 -0.00016 0.00000 0.00000 0.00020 0.00020 0.00004 D71 1.86053 0.00000 0.00000 0.00017 0.00017 1.86070 D72 -1.26085 0.00000 0.00000 0.00012 0.00012 -1.26073 D73 -0.07057 0.00000 0.00000 0.00034 0.00034 -0.07024 D74 3.09123 0.00000 0.00000 0.00029 0.00029 3.09152 D75 -2.77855 0.00000 0.00000 0.00003 0.00003 -2.77852 D76 0.38325 0.00000 0.00000 -0.00002 -0.00002 0.38323 D77 -1.86054 0.00000 0.00000 0.00010 0.00010 -1.86043 D78 1.26081 0.00000 0.00000 0.00014 0.00014 1.26095 D79 0.07040 0.00000 0.00000 0.00022 0.00022 0.07062 D80 -3.09144 0.00000 0.00000 0.00026 0.00026 -3.09118 D81 2.77866 0.00000 0.00000 -0.00002 -0.00002 2.77864 D82 -0.38318 0.00000 0.00000 0.00002 0.00002 -0.38316 D83 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D84 2.89411 0.00000 0.00000 0.00001 0.00001 2.89412 D85 -2.89404 0.00000 0.00000 -0.00018 -0.00018 -2.89422 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.11730 0.00000 0.00000 0.00000 0.00000 -0.11730 D88 3.04233 0.00000 0.00000 -0.00004 -0.00004 3.04229 D89 0.11736 0.00000 0.00000 -0.00020 -0.00020 0.11717 D90 -3.04223 0.00000 0.00000 -0.00015 -0.00015 -3.04238 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.940379D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5588 -DE/DX = 0.0 ! ! R3 R(1,5) 1.079 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2606 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,15) 1.37 -DE/DX = 0.0 ! ! R8 R(2,22) 2.5064 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R10 R(3,10) 2.2608 -DE/DX = 0.0 ! ! R11 R(3,11) 1.074 -DE/DX = 0.0 ! ! R12 R(3,13) 1.3701 -DE/DX = 0.0 ! ! R13 R(3,23) 2.5065 -DE/DX = 0.0 ! ! R14 R(4,7) 1.079 -DE/DX = 0.0 ! ! R15 R(4,8) 1.0848 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3732 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4814 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0633 -DE/DX = 0.0 ! ! R19 R(10,17) 1.4814 -DE/DX = 0.0 ! ! R20 R(10,23) 1.0633 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0731 -DE/DX = 0.0 ! ! R22 R(13,15) 1.3976 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0731 -DE/DX = 0.0 ! ! R24 R(17,19) 1.3955 -DE/DX = 0.0 ! ! R25 R(17,20) 1.1912 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3955 -DE/DX = 0.0 ! ! R27 R(18,21) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.5905 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.4078 -DE/DX = 0.0 ! ! A3 A(2,1,6) 105.982 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6694 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.5254 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2558 -DE/DX = 0.0 ! ! A7 A(1,2,9) 98.6173 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.9862 -DE/DX = 0.0 ! ! A9 A(1,2,15) 119.6007 -DE/DX = 0.0 ! ! A10 A(1,2,22) 123.1087 -DE/DX = 0.0 ! ! A11 A(9,2,12) 98.1991 -DE/DX = 0.0 ! ! A12 A(9,2,15) 94.189 -DE/DX = 0.0 ! ! A13 A(12,2,15) 120.0572 -DE/DX = 0.0 ! ! A14 A(12,2,22) 81.9651 -DE/DX = 0.0 ! ! A15 A(15,2,22) 85.9022 -DE/DX = 0.0 ! ! A16 A(4,3,10) 98.6142 -DE/DX = 0.0 ! ! A17 A(4,3,11) 115.9824 -DE/DX = 0.0 ! ! A18 A(4,3,13) 119.6073 -DE/DX = 0.0 ! ! A19 A(4,3,23) 123.1032 -DE/DX = 0.0 ! ! A20 A(10,3,11) 98.2024 -DE/DX = 0.0 ! ! A21 A(10,3,13) 94.1856 -DE/DX = 0.0 ! ! A22 A(11,3,13) 120.0557 -DE/DX = 0.0 ! ! A23 A(11,3,23) 81.9684 -DE/DX = 0.0 ! ! A24 A(13,3,23) 85.9003 -DE/DX = 0.0 ! ! A25 A(1,4,3) 112.5869 -DE/DX = 0.0 ! ! A26 A(1,4,7) 111.6711 -DE/DX = 0.0 ! ! A27 A(1,4,8) 108.525 -DE/DX = 0.0 ! ! A28 A(3,4,7) 111.4078 -DE/DX = 0.0 ! ! A29 A(3,4,8) 105.9864 -DE/DX = 0.0 ! ! A30 A(7,4,8) 106.2538 -DE/DX = 0.0 ! ! A31 A(2,9,10) 107.4089 -DE/DX = 0.0 ! ! A32 A(2,9,18) 96.3276 -DE/DX = 0.0 ! ! A33 A(10,9,18) 108.0052 -DE/DX = 0.0 ! ! A34 A(10,9,22) 126.5933 -DE/DX = 0.0 ! ! A35 A(18,9,22) 119.7298 -DE/DX = 0.0 ! ! A36 A(3,10,9) 107.401 -DE/DX = 0.0 ! ! A37 A(3,10,17) 96.324 -DE/DX = 0.0 ! ! A38 A(9,10,17) 108.0063 -DE/DX = 0.0 ! ! A39 A(9,10,23) 126.5997 -DE/DX = 0.0 ! ! A40 A(17,10,23) 119.7294 -DE/DX = 0.0 ! ! A41 A(3,13,14) 120.0834 -DE/DX = 0.0 ! ! A42 A(3,13,15) 118.9904 -DE/DX = 0.0 ! ! A43 A(14,13,15) 119.3761 -DE/DX = 0.0 ! ! A44 A(2,15,13) 118.9913 -DE/DX = 0.0 ! ! A45 A(2,15,16) 120.0833 -DE/DX = 0.0 ! ! A46 A(13,15,16) 119.3744 -DE/DX = 0.0 ! ! A47 A(10,17,19) 106.6686 -DE/DX = 0.0 ! ! A48 A(10,17,20) 131.1028 -DE/DX = 0.0 ! ! A49 A(19,17,20) 122.2185 -DE/DX = 0.0 ! ! A50 A(9,18,19) 106.6688 -DE/DX = 0.0 ! ! A51 A(9,18,21) 131.1016 -DE/DX = 0.0 ! ! A52 A(19,18,21) 122.2195 -DE/DX = 0.0 ! ! A53 A(17,19,18) 110.1967 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -66.9967 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.5489 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 32.8529 -DE/DX = 0.0 ! ! D4 D(4,1,2,22) -72.9509 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 59.3518 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -44.2005 -DE/DX = 0.0 ! ! D7 D(5,1,2,15) 159.2013 -DE/DX = 0.0 ! ! D8 D(5,1,2,22) 53.3975 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) 174.5053 -DE/DX = 0.0 ! ! D10 D(6,1,2,12) 70.9531 -DE/DX = 0.0 ! ! D11 D(6,1,2,15) -85.6451 -DE/DX = 0.0 ! ! D12 D(6,1,2,22) 168.5511 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) -0.0082 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 126.1981 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -117.0076 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -126.216 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) -0.0096 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.7847 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 116.988 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.8057 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) -0.0113 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 62.9567 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) -48.1863 -DE/DX = 0.0 ! ! D24 D(12,2,9,10) -179.037 -DE/DX = 0.0 ! ! D25 D(12,2,9,18) 69.82 -DE/DX = 0.0 ! ! D26 D(15,2,9,10) -57.8424 -DE/DX = 0.0 ! ! D27 D(15,2,9,18) -168.9854 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -34.9293 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 159.3571 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 67.4507 -DE/DX = 0.0 ! ! D31 D(9,2,15,16) -98.2629 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 169.4321 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) 3.7185 -DE/DX = 0.0 ! ! D34 D(22,2,15,13) 91.166 -DE/DX = 0.0 ! ! D35 D(22,2,15,16) -74.5476 -DE/DX = 0.0 ! ! D36 D(10,3,4,1) 67.006 -DE/DX = 0.0 ! ! D37 D(10,3,4,7) -59.342 -DE/DX = 0.0 ! ! D38 D(10,3,4,8) -174.4957 -DE/DX = 0.0 ! ! D39 D(11,3,4,1) 170.5594 -DE/DX = 0.0 ! ! D40 D(11,3,4,7) 44.2115 -DE/DX = 0.0 ! ! D41 D(11,3,4,8) -70.9423 -DE/DX = 0.0 ! ! D42 D(13,3,4,1) -32.8394 -DE/DX = 0.0 ! ! D43 D(13,3,4,7) -159.1873 -DE/DX = 0.0 ! ! D44 D(13,3,4,8) 85.659 -DE/DX = 0.0 ! ! D45 D(23,3,4,1) 72.9629 -DE/DX = 0.0 ! ! D46 D(23,3,4,7) -53.385 -DE/DX = 0.0 ! ! D47 D(23,3,4,8) -168.5387 -DE/DX = 0.0 ! ! D48 D(4,3,10,9) -62.9603 -DE/DX = 0.0 ! ! D49 D(4,3,10,17) 48.1805 -DE/DX = 0.0 ! ! D50 D(11,3,10,9) 179.0372 -DE/DX = 0.0 ! ! D51 D(11,3,10,17) -69.8219 -DE/DX = 0.0 ! ! D52 D(13,3,10,9) 57.8443 -DE/DX = 0.0 ! ! D53 D(13,3,10,17) 168.9852 -DE/DX = 0.0 ! ! D54 D(4,3,13,14) -159.36 -DE/DX = 0.0 ! ! D55 D(4,3,13,15) 34.9221 -DE/DX = 0.0 ! ! D56 D(10,3,13,14) 98.2644 -DE/DX = 0.0 ! ! D57 D(10,3,13,15) -67.4535 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -3.7187 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) -169.4366 -DE/DX = 0.0 ! ! D60 D(23,3,13,14) 74.5505 -DE/DX = 0.0 ! ! D61 D(23,3,13,15) -91.1674 -DE/DX = 0.0 ! ! D62 D(2,9,10,3) -0.0009 -DE/DX = 0.0 ! ! D63 D(2,9,10,17) -102.9007 -DE/DX = 0.0 ! ! D64 D(2,9,10,23) 104.112 -DE/DX = 0.0 ! ! D65 D(18,9,10,3) 102.9057 -DE/DX = 0.0 ! ! D66 D(18,9,10,17) 0.0059 -DE/DX = 0.0 ! ! D67 D(18,9,10,23) -152.9814 -DE/DX = 0.0 ! ! D68 D(22,9,10,3) -104.122 -DE/DX = 0.0 ! ! D69 D(22,9,10,17) 152.9782 -DE/DX = 0.0 ! ! D70 D(22,9,10,23) -0.0091 -DE/DX = 0.0 ! ! D71 D(2,9,18,19) 106.6008 -DE/DX = 0.0 ! ! D72 D(2,9,18,21) -72.2416 -DE/DX = 0.0 ! ! D73 D(10,9,18,19) -4.0435 -DE/DX = 0.0 ! ! D74 D(10,9,18,21) 177.1142 -DE/DX = 0.0 ! ! D75 D(22,9,18,19) -159.1993 -DE/DX = 0.0 ! ! D76 D(22,9,18,21) 21.9584 -DE/DX = 0.0 ! ! D77 D(3,10,17,19) -106.6009 -DE/DX = 0.0 ! ! D78 D(3,10,17,20) 72.239 -DE/DX = 0.0 ! ! D79 D(9,10,17,19) 4.0337 -DE/DX = 0.0 ! ! D80 D(9,10,17,20) -177.1263 -DE/DX = 0.0 ! ! D81 D(23,10,17,19) 159.2055 -DE/DX = 0.0 ! ! D82 D(23,10,17,20) -21.9546 -DE/DX = 0.0 ! ! D83 D(3,13,15,2) 0.0038 -DE/DX = 0.0 ! ! D84 D(3,13,15,16) 165.8201 -DE/DX = 0.0 ! ! D85 D(14,13,15,2) -165.8165 -DE/DX = 0.0 ! ! D86 D(14,13,15,16) -0.0002 -DE/DX = 0.0 ! ! D87 D(10,17,19,18) -6.7208 -DE/DX = 0.0 ! ! D88 D(20,17,19,18) 174.3124 -DE/DX = 0.0 ! ! D89 D(9,18,19,17) 6.7243 -DE/DX = 0.0 ! ! D90 D(21,18,19,17) -174.3068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027014 -0.641634 0.245820 2 6 0 -0.144274 0.182113 1.510351 3 6 0 2.442754 0.100812 0.656109 4 6 0 1.506587 -0.688220 -0.242661 5 1 0 -0.385585 -1.631826 0.361926 6 1 0 -0.571483 -0.150452 -0.513966 7 1 0 1.850388 -1.702214 -0.376103 8 1 0 1.562323 -0.217818 -1.218545 9 6 0 0.997741 -1.147505 2.938031 10 6 0 2.301125 -1.188527 2.507767 11 1 0 3.492496 -0.020859 0.464599 12 1 0 -1.106750 0.123650 1.983276 13 6 0 1.986221 1.229229 1.284835 14 1 0 2.681323 1.965545 1.640242 15 6 0 0.659685 1.270919 1.722815 16 1 0 0.355506 2.038646 2.408161 17 6 0 2.516311 -2.483712 1.821603 18 6 0 0.343656 -2.415406 2.538955 19 8 0 1.280714 -3.131784 1.793172 20 8 0 3.494751 -2.960409 1.337561 21 8 0 -0.755791 -2.826797 2.741082 22 1 0 0.620637 -0.597529 3.766283 23 1 0 3.127373 -0.676386 2.938601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518861 0.000000 3 C 2.560344 2.725629 0.000000 4 C 1.558820 2.560445 1.518805 0.000000 5 H 1.078981 2.160437 3.329877 2.199144 0.000000 6 H 1.084773 2.095463 3.243121 2.163603 1.730957 7 H 2.199161 3.329876 2.160384 1.078976 2.355678 8 H 2.163598 3.243346 2.095473 1.084773 2.879523 9 C 2.906238 2.260609 2.975488 3.253716 2.963862 10 C 3.253779 2.975478 2.260773 2.906278 3.466923 11 H 3.527433 3.789576 1.073982 2.211203 4.200627 12 H 2.211297 1.073981 3.789574 3.527529 2.496107 13 C 2.901409 2.384600 1.370053 2.497981 3.829212 14 H 3.973305 3.343875 2.121948 3.459450 4.897050 15 C 2.497928 1.370033 2.384607 2.901477 3.372023 16 H 3.459411 2.121922 3.343874 3.973367 4.267161 17 C 3.474614 3.779182 2.836116 2.916251 3.358180 18 C 2.916333 2.836055 3.779243 3.474618 2.425953 19 O 3.188559 3.618355 3.618415 3.188517 2.659867 20 O 4.312055 4.811217 3.307892 3.407747 4.215923 21 O 3.407940 3.307899 4.811310 4.312145 2.688009 22 H 3.570434 2.506424 3.671645 4.106674 3.697554 23 H 4.106641 3.671593 2.506494 3.570366 4.460157 6 7 8 9 10 6 H 0.000000 7 H 2.879658 0.000000 8 H 2.248133 1.730931 0.000000 9 C 3.920824 3.466726 4.296533 0.000000 10 C 4.296550 2.963738 3.920906 1.373178 0.000000 11 H 4.182142 2.496047 2.568527 3.689308 2.637679 12 H 2.568629 4.200608 4.182368 2.637475 3.689242 13 C 3.417756 3.372021 2.922421 3.059251 2.727687 14 H 4.438334 4.267148 3.767213 3.769587 3.293223 15 C 2.922201 3.829197 3.417995 2.727601 3.059306 16 H 3.766999 4.897023 4.438584 3.293142 3.769616 17 C 4.520338 2.425717 3.909843 2.310393 1.481428 18 C 3.909964 3.358043 4.520326 1.481439 2.310387 19 O 4.200221 2.659691 4.200112 2.308276 2.308274 20 O 5.278093 2.687681 4.217791 3.476088 2.435917 21 O 4.218071 4.215887 5.278169 2.435916 3.476076 22 H 4.465597 4.460042 5.087186 1.063336 2.181096 23 H 5.087078 3.697334 4.465594 2.181120 1.063293 11 12 13 14 15 11 H 0.000000 12 H 4.845650 0.000000 13 C 2.122351 3.358064 0.000000 14 H 2.446618 4.226079 1.073146 0.000000 15 C 3.358067 2.122347 1.397591 2.139239 0.000000 16 H 4.226074 2.446616 2.139216 2.450402 1.073140 17 C 2.976582 4.466659 3.788806 4.456008 4.189759 18 C 4.466766 2.976451 4.189774 5.046296 3.788793 19 O 4.041651 4.041531 4.446862 5.288464 4.446844 20 O 3.066435 5.576933 4.453259 5.001830 5.107853 21 O 5.577061 3.066363 5.107899 5.999345 4.453282 22 H 4.413756 2.585165 3.370378 3.916098 2.769186 23 H 2.585289 4.413672 2.769213 2.977330 3.370403 16 17 18 19 20 16 H 0.000000 17 C 5.046271 0.000000 18 C 4.455988 2.289037 0.000000 19 O 5.288437 1.395531 1.395517 0.000000 20 O 5.999300 1.191168 3.416106 2.266917 0.000000 21 O 5.001835 3.416110 1.191169 2.266915 4.478263 22 H 2.977282 3.306516 2.210821 3.278920 4.443245 23 H 3.916122 2.210771 3.306507 3.278893 2.813372 21 22 23 21 O 0.000000 22 H 2.813401 0.000000 23 H 4.443225 2.641022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.941259 -0.779339 1.441542 2 6 0 1.372478 -1.362849 0.107186 3 6 0 1.372611 1.362780 0.107141 4 6 0 0.941228 0.779481 1.441472 5 1 0 -0.010753 -1.177759 1.756399 6 1 0 1.669780 -1.123952 2.167649 7 1 0 -0.010837 1.177919 1.756129 8 1 0 1.669594 1.124181 2.167695 9 6 0 -0.385881 -0.686632 -1.142316 10 6 0 -0.385907 0.686546 -1.142426 11 1 0 1.243026 2.422796 -0.006925 12 1 0 1.242764 -2.422854 -0.006832 13 6 0 2.297762 0.698695 -0.654523 14 1 0 2.852143 1.225060 -1.407679 15 6 0 2.297709 -0.698896 -0.654459 16 1 0 2.852053 -1.225342 -1.407576 17 6 0 -1.437794 1.144541 -0.205194 18 6 0 -1.437861 -1.144496 -0.205106 19 8 0 -1.967211 0.000053 0.392609 20 8 0 -1.816883 2.239173 0.072214 21 8 0 -1.817064 -2.239090 0.072294 22 1 0 -0.076084 -1.320577 -1.937818 23 1 0 -0.076044 1.320445 -1.937882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022473 0.9009311 0.6866121 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50655 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63645 -0.63097 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48473 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38316 Alpha virt. eigenvalues -- 0.38935 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47680 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72614 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07856 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18563 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50880 1.54290 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70219 1.76962 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93185 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14254 2.16492 2.32316 2.43097 2.51573 Alpha virt. eigenvalues -- 2.64001 3.29740 3.57299 3.74200 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494871 0.263977 -0.063641 0.219285 0.380065 0.396836 2 C 0.263977 5.466243 -0.041933 -0.063621 -0.042824 -0.053585 3 C -0.063641 -0.041933 5.466168 0.263948 0.002906 0.003718 4 C 0.219285 -0.063621 0.263948 5.494923 -0.032879 -0.043395 5 H 0.380065 -0.042824 0.002906 -0.032879 0.457501 -0.025160 6 H 0.396836 -0.053585 0.003718 -0.043395 -0.025160 0.472125 7 H -0.032875 0.002905 -0.042830 0.380058 -0.004041 0.001859 8 H -0.043394 0.003717 -0.053581 0.396840 0.001858 -0.006036 9 C -0.015588 0.046097 -0.019627 -0.002605 -0.004773 0.001202 10 C -0.002605 -0.019631 0.046104 -0.015583 0.000571 -0.000019 11 H 0.002203 0.000028 0.397121 -0.033035 -0.000038 -0.000021 12 H -0.033023 0.397122 0.000028 0.002202 -0.000601 -0.000869 13 C 0.009930 -0.103377 0.441545 -0.105583 -0.000265 0.000167 14 H -0.000001 0.002528 -0.036914 0.001921 0.000001 -0.000006 15 C -0.105609 0.441512 -0.103382 0.009932 0.003845 -0.001971 16 H 0.001921 -0.036917 0.002528 -0.000001 -0.000026 -0.000026 17 C 0.002129 0.001198 -0.005682 -0.018074 -0.000184 0.000004 18 C -0.018067 -0.005688 0.001198 0.002129 0.002830 0.000034 19 O 0.000845 -0.000442 -0.000442 0.000844 0.000588 0.000026 20 O 0.000035 0.000001 -0.000237 -0.002747 -0.000009 0.000000 21 O -0.002745 -0.000237 0.000001 0.000035 0.003006 -0.000020 22 H 0.000205 -0.009599 0.000603 0.000012 0.000034 0.000001 23 H 0.000012 0.000603 -0.009590 0.000205 -0.000008 0.000001 7 8 9 10 11 12 1 C -0.032875 -0.043394 -0.015588 -0.002605 0.002203 -0.033023 2 C 0.002905 0.003717 0.046097 -0.019631 0.000028 0.397122 3 C -0.042830 -0.053581 -0.019627 0.046104 0.397121 0.000028 4 C 0.380058 0.396840 -0.002605 -0.015583 -0.033035 0.002202 5 H -0.004041 0.001858 -0.004773 0.000571 -0.000038 -0.000601 6 H 0.001859 -0.006036 0.001202 -0.000019 -0.000021 -0.000869 7 H 0.457500 -0.025164 0.000571 -0.004778 -0.000601 -0.000038 8 H -0.025164 0.472116 -0.000019 0.001202 -0.000870 -0.000021 9 C 0.000571 -0.000019 5.966708 0.187480 0.000445 -0.009917 10 C -0.004778 0.001202 0.187480 5.966693 -0.009909 0.000445 11 H -0.000601 -0.000870 0.000445 -0.009909 0.415104 0.000001 12 H -0.000038 -0.000021 -0.009917 0.000445 0.000001 0.415092 13 C 0.003844 -0.001968 -0.030599 -0.026794 -0.036374 0.003161 14 H -0.000026 -0.000026 -0.000005 0.000893 -0.002021 -0.000032 15 C -0.000265 0.000166 -0.026801 -0.030595 0.003161 -0.036375 16 H 0.000001 -0.000006 0.000893 -0.000005 -0.000032 -0.002021 17 C 0.002830 0.000034 -0.075620 0.145210 0.000761 -0.000021 18 C -0.000184 0.000004 0.145204 -0.075617 -0.000021 0.000762 19 O 0.000588 0.000026 -0.104358 -0.104351 0.000022 0.000022 20 O 0.003010 -0.000020 0.003662 -0.082097 0.001406 0.000000 21 O -0.000009 0.000000 -0.082098 0.003662 0.000000 0.001407 22 H -0.000008 0.000001 0.395169 -0.024584 -0.000007 0.000216 23 H 0.000034 0.000001 -0.024575 0.395170 0.000216 -0.000007 13 14 15 16 17 18 1 C 0.009930 -0.000001 -0.105609 0.001921 0.002129 -0.018067 2 C -0.103377 0.002528 0.441512 -0.036917 0.001198 -0.005688 3 C 0.441545 -0.036914 -0.103382 0.002528 -0.005682 0.001198 4 C -0.105583 0.001921 0.009932 -0.000001 -0.018074 0.002129 5 H -0.000265 0.000001 0.003845 -0.000026 -0.000184 0.002830 6 H 0.000167 -0.000006 -0.001971 -0.000026 0.000004 0.000034 7 H 0.003844 -0.000026 -0.000265 0.000001 0.002830 -0.000184 8 H -0.001968 -0.000026 0.000166 -0.000006 0.000034 0.000004 9 C -0.030599 -0.000005 -0.026801 0.000893 -0.075620 0.145204 10 C -0.026794 0.000893 -0.030595 -0.000005 0.145210 -0.075617 11 H -0.036374 -0.002021 0.003161 -0.000032 0.000761 -0.000021 12 H 0.003161 -0.000032 -0.036375 -0.002021 -0.000021 0.000762 13 C 5.267107 0.404825 0.421994 -0.034953 0.000026 0.000286 14 H 0.404825 0.422452 -0.034949 -0.001636 -0.000020 0.000002 15 C 0.421994 -0.034949 5.267132 0.404826 0.000285 0.000027 16 H -0.034953 -0.001636 0.404826 0.422461 0.000002 -0.000020 17 C 0.000026 -0.000020 0.000285 0.000002 4.406665 -0.082152 18 C 0.000286 0.000002 0.000027 -0.000020 -0.082152 4.406643 19 O -0.000014 0.000000 -0.000014 0.000000 0.185080 0.185089 20 O 0.000031 0.000000 0.000002 0.000000 0.565238 -0.001272 21 O 0.000002 0.000000 0.000031 0.000000 -0.001272 0.565244 22 H -0.000014 0.000000 -0.005095 0.000138 0.002257 -0.025841 23 H -0.005091 0.000138 -0.000015 0.000000 -0.025843 0.002257 19 20 21 22 23 1 C 0.000845 0.000035 -0.002745 0.000205 0.000012 2 C -0.000442 0.000001 -0.000237 -0.009599 0.000603 3 C -0.000442 -0.000237 0.000001 0.000603 -0.009590 4 C 0.000844 -0.002747 0.000035 0.000012 0.000205 5 H 0.000588 -0.000009 0.003006 0.000034 -0.000008 6 H 0.000026 0.000000 -0.000020 0.000001 0.000001 7 H 0.000588 0.003010 -0.000009 -0.000008 0.000034 8 H 0.000026 -0.000020 0.000000 0.000001 0.000001 9 C -0.104358 0.003662 -0.082098 0.395169 -0.024575 10 C -0.104351 -0.082097 0.003662 -0.024584 0.395170 11 H 0.000022 0.001406 0.000000 -0.000007 0.000216 12 H 0.000022 0.000000 0.001407 0.000216 -0.000007 13 C -0.000014 0.000031 0.000002 -0.000014 -0.005091 14 H 0.000000 0.000000 0.000000 0.000000 0.000138 15 C -0.000014 0.000002 0.000031 -0.005095 -0.000015 16 H 0.000000 0.000000 0.000000 0.000138 0.000000 17 C 0.185080 0.565238 -0.001272 0.002257 -0.025843 18 C 0.185089 -0.001272 0.565244 -0.025841 0.002257 19 O 8.640020 -0.045013 -0.045013 0.001394 0.001394 20 O -0.045013 8.142159 -0.000001 -0.000003 -0.000911 21 O -0.045013 -0.000001 8.142146 -0.000911 -0.000003 22 H 0.001394 -0.000003 -0.000911 0.378469 -0.000122 23 H 0.001394 -0.000911 -0.000003 -0.000122 0.378442 Mulliken atomic charges: 1 1 C -0.454767 2 C -0.248077 3 C -0.248009 4 C -0.454811 5 H 0.257604 6 H 0.255134 7 H 0.257619 8 H 0.255139 9 C -0.350846 10 C -0.350863 11 H 0.262461 12 H 0.262468 13 C -0.207887 14 H 0.242875 15 C -0.207843 16 H 0.242871 17 C 0.897148 18 C 0.897157 19 O -0.716292 20 O -0.583231 21 O -0.583222 22 H 0.287682 23 H 0.287689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057972 2 C 0.014391 3 C 0.014452 4 C 0.057947 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063164 10 C -0.063174 11 H 0.000000 12 H 0.000000 13 C 0.034988 14 H 0.000000 15 C 0.035028 16 H 0.000000 17 C 0.897148 18 C 0.897157 19 O -0.716292 20 O -0.583231 21 O -0.583222 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1847.4476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5115 Y= -0.0002 Z= -2.2074 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0093 YY= -84.6381 ZZ= -70.1064 XY= 0.0000 XZ= 2.0890 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7581 YY= -4.3868 ZZ= 10.1448 XY= 0.0000 XZ= 2.0890 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5772 YYY= -0.0024 ZZZ= 1.6722 XYY= 30.7260 XXY= 0.0027 XXZ= -14.3770 XZZ= 0.5407 YZZ= 0.0010 YYZ= -5.9668 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5431 YYYY= -857.6316 ZZZZ= -408.7496 XXXY= -0.0054 XXXZ= -12.8980 YYYX= 0.0022 YYYZ= 0.0031 ZZZX= -7.5809 ZZZY= 0.0008 XXYY= -375.4141 XXZZ= -245.9158 YYZZ= -186.0767 XXYZ= 0.0011 YYXZ= -0.9439 ZZXY= 0.0017 N-N= 8.242930009126D+02 E-N=-3.065707011759D+03 KE= 6.044419401270D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,1,B4,2,A3,4,D2,0 H,1,B5,2,A4,4,D3,0 H,4,B6,3,A5,1,D4,0 H,4,B7,3,A6,1,D5,0 C,2,B8,1,A7,4,D6,0 C,9,B9,2,A8,1,D7,0 H,3,B10,1,A9,2,D8,0 H,2,B11,1,A10,4,D9,0 C,3,B12,1,A11,2,D10,0 H,13,B13,3,A12,1,D11,0 C,2,B14,1,A13,4,D12,0 H,15,B15,2,A14,1,D13,0 C,10,B16,9,A15,2,D14,0 C,9,B17,2,A16,1,D15,0 O,17,B18,10,A17,9,D16,0 O,17,B19,10,A18,9,D17,0 O,18,B20,9,A19,2,D18,0 H,9,B21,2,A20,1,D19,0 H,10,B22,9,A21,2,D20,0 Variables: B1=1.5188612 B2=2.56034416 B3=1.51880468 B4=1.07898097 B5=1.08477294 B6=1.07897566 B7=1.08477338 B8=2.26060925 B9=1.3731783 B10=1.07398191 B11=1.07398103 B12=1.37005321 B13=1.07314572 B14=1.37003254 B15=1.07313958 B16=1.48142819 B17=1.48143926 B18=1.39553097 B19=1.19116823 B20=1.19116866 B21=1.06333566 B22=1.06329341 A1=79.38093342 A2=34.20347672 A3=111.40777862 A4=105.98197395 A5=111.40784617 A6=105.9864446 A7=98.617298 A8=107.40890477 A9=149.40641619 A10=115.98618537 A11=89.88374604 A12=120.08344235 A13=119.60065675 A14=120.08330296 A15=108.00625412 A16=96.32756913 A17=106.6685877 A18=131.10284395 A19=131.10164111 A20=90.49011774 A21=126.5996604 D1=179.99228048 D2=126.34844178 D3=-118.49801429 D4=-126.34791363 D5=118.49833356 D6=-66.99666069 D7=62.95666814 D8=163.15158772 D9=-170.5489189 D10=-28.13820993 D11=-177.10840047 D12=32.8528944 D13=159.3570702 D14=-102.90070129 D15=-48.18633817 D16=4.03374976 D17=-177.12634526 D18=-72.2415598 D19=-168.18086174 D20=104.11199459 1\1\GINC-CH-135-05\FTS\RHF\3-21G\C10H10O3\CONDOR_JOB\25-Feb-2009\0\\# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Endo Opt 4\\0 ,1\C,0.0270142164,-0.6416339339,0.2458196707\C,-0.1442740406,0.1821134 905,1.5103511476\C,2.4427540852,0.1008121005,0.6561085552\C,1.50658725 06,-0.6882201315,-0.2426614035\H,-0.3855851861,-1.6318263684,0.3619256 537\H,-0.5714834985,-0.1504524372,-0.5139655351\H,1.8503881516,-1.7022 135808,-0.376103169\H,1.5623229229,-0.2178176796,-1.2185447714\C,0.997 7414591,-1.1475050254,2.9380308596\C,2.3011249239,-1.1885273809,2.5077 665915\H,3.4924955617,-0.0208591581,0.4645985635\H,-1.1067497203,0.123 6499201,1.9832759131\C,1.9862206713,1.2292294642,1.2848352757\H,2.6813 233557,1.9655446917,1.6402419053\C,0.6596849679,1.2709194204,1.7228146 006\H,0.3555057636,2.0386458059,2.4081610616\C,2.5163112916,-2.4837121 353,1.8216028013\C,0.3436561686,-2.4154061525,2.5389551289\O,1.2807138 294,-3.1317841155,1.7931720675\O,3.4947511517,-2.9604093732,1.33756050 53\O,-0.7557914147,-2.8267969978,2.7410822381\H,0.6206372929,-0.597529 2321,3.7662831164\H,3.1273727792,-0.6763857471,2.9386010099\\Version=E M64L-G03RevE.01\State=1-A\HF=-605.6035912\RMSD=4.569e-09\RMSF=1.042e-0 5\Thermal=0.\Dipole=0.1249781,2.3271988,0.1568146\PG=C01 [X(C10H10O3)] \\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 32 minutes 12.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 25 22:11:27 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; ---------- Endo Opt 4 ---------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0270142164,-0.6416339339,0.2458196707 C,0,-0.1442740406,0.1821134905,1.5103511476 C,0,2.4427540852,0.1008121005,0.6561085552 C,0,1.5065872506,-0.6882201315,-0.2426614035 H,0,-0.3855851861,-1.6318263684,0.3619256537 H,0,-0.5714834985,-0.1504524372,-0.5139655351 H,0,1.8503881516,-1.7022135808,-0.376103169 H,0,1.5623229229,-0.2178176796,-1.2185447714 C,0,0.9977414591,-1.1475050254,2.9380308596 C,0,2.3011249239,-1.1885273809,2.5077665915 H,0,3.4924955617,-0.0208591581,0.4645985635 H,0,-1.1067497203,0.1236499201,1.9832759131 C,0,1.9862206713,1.2292294642,1.2848352757 H,0,2.6813233557,1.9655446917,1.6402419053 C,0,0.6596849679,1.2709194204,1.7228146006 H,0,0.3555057636,2.0386458059,2.4081610616 C,0,2.5163112916,-2.4837121353,1.8216028013 C,0,0.3436561686,-2.4154061525,2.5389551289 O,0,1.2807138294,-3.1317841155,1.7931720675 O,0,3.4947511517,-2.9604093732,1.3375605053 O,0,-0.7557914147,-2.8267969978,2.7410822381 H,0,0.6206372929,-0.5975292321,3.7662831164 H,0,3.1273727792,-0.6763857471,2.9386010099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5588 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.079 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0848 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2606 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.37 calculate D2E/DX2 analytically ! ! R8 R(2,22) 2.5064 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5188 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.2608 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.3701 calculate D2E/DX2 analytically ! ! R13 R(3,23) 2.5065 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.079 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3732 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.4814 calculate D2E/DX2 analytically ! ! R18 R(9,22) 1.0633 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.4814 calculate D2E/DX2 analytically ! ! R20 R(10,23) 1.0633 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0731 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.3976 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0731 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.1912 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3955 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.5905 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.4078 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 105.982 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6694 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.5254 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2558 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 98.6173 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.9862 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 119.6007 calculate D2E/DX2 analytically ! ! A10 A(1,2,22) 123.1087 calculate D2E/DX2 analytically ! ! A11 A(9,2,12) 98.1991 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 94.189 calculate D2E/DX2 analytically ! ! A13 A(12,2,15) 120.0572 calculate D2E/DX2 analytically ! ! A14 A(12,2,22) 81.9651 calculate D2E/DX2 analytically ! ! A15 A(15,2,22) 85.9022 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 98.6142 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 115.9824 calculate D2E/DX2 analytically ! ! A18 A(4,3,13) 119.6073 calculate D2E/DX2 analytically ! ! A19 A(4,3,23) 123.1032 calculate D2E/DX2 analytically ! ! A20 A(10,3,11) 98.2024 calculate D2E/DX2 analytically ! ! A21 A(10,3,13) 94.1856 calculate D2E/DX2 analytically ! ! A22 A(11,3,13) 120.0557 calculate D2E/DX2 analytically ! ! A23 A(11,3,23) 81.9684 calculate D2E/DX2 analytically ! ! A24 A(13,3,23) 85.9003 calculate D2E/DX2 analytically ! ! A25 A(1,4,3) 112.5869 calculate D2E/DX2 analytically ! ! A26 A(1,4,7) 111.6711 calculate D2E/DX2 analytically ! ! A27 A(1,4,8) 108.525 calculate D2E/DX2 analytically ! ! A28 A(3,4,7) 111.4078 calculate D2E/DX2 analytically ! ! A29 A(3,4,8) 105.9864 calculate D2E/DX2 analytically ! ! A30 A(7,4,8) 106.2538 calculate D2E/DX2 analytically ! ! A31 A(2,9,10) 107.4089 calculate D2E/DX2 analytically ! ! A32 A(2,9,18) 96.3276 calculate D2E/DX2 analytically ! ! A33 A(10,9,18) 108.0052 calculate D2E/DX2 analytically ! ! A34 A(10,9,22) 126.5933 calculate D2E/DX2 analytically ! ! A35 A(18,9,22) 119.7298 calculate D2E/DX2 analytically ! ! A36 A(3,10,9) 107.401 calculate D2E/DX2 analytically ! ! A37 A(3,10,17) 96.324 calculate D2E/DX2 analytically ! ! A38 A(9,10,17) 108.0063 calculate D2E/DX2 analytically ! ! A39 A(9,10,23) 126.5997 calculate D2E/DX2 analytically ! ! A40 A(17,10,23) 119.7294 calculate D2E/DX2 analytically ! ! A41 A(3,13,14) 120.0834 calculate D2E/DX2 analytically ! ! A42 A(3,13,15) 118.9904 calculate D2E/DX2 analytically ! ! A43 A(14,13,15) 119.3761 calculate D2E/DX2 analytically ! ! A44 A(2,15,13) 118.9913 calculate D2E/DX2 analytically ! ! A45 A(2,15,16) 120.0833 calculate D2E/DX2 analytically ! ! A46 A(13,15,16) 119.3744 calculate D2E/DX2 analytically ! ! A47 A(10,17,19) 106.6686 calculate D2E/DX2 analytically ! ! A48 A(10,17,20) 131.1028 calculate D2E/DX2 analytically ! ! A49 A(19,17,20) 122.2185 calculate D2E/DX2 analytically ! ! A50 A(9,18,19) 106.6688 calculate D2E/DX2 analytically ! ! A51 A(9,18,21) 131.1016 calculate D2E/DX2 analytically ! ! A52 A(19,18,21) 122.2195 calculate D2E/DX2 analytically ! ! A53 A(17,19,18) 110.1967 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -66.9967 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.5489 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 32.8529 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,22) -72.9509 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 59.3518 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -44.2005 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,15) 159.2013 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,22) 53.3975 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) 174.5053 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,12) 70.9531 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,15) -85.6451 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,22) 168.5511 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) -0.0082 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 126.1981 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -117.0076 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -126.216 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) -0.0096 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 116.7847 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 116.988 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -116.8057 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) -0.0113 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 62.9567 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) -48.1863 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,10) -179.037 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,18) 69.82 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,10) -57.8424 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,18) -168.9854 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -34.9293 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 159.3571 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,13) 67.4507 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,16) -98.2629 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 169.4321 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,16) 3.7185 calculate D2E/DX2 analytically ! ! D34 D(22,2,15,13) 91.166 calculate D2E/DX2 analytically ! ! D35 D(22,2,15,16) -74.5476 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 67.006 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,7) -59.342 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,8) -174.4957 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,1) 170.5594 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,7) 44.2115 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,8) -70.9423 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,1) -32.8394 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,7) -159.1873 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,8) 85.659 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,1) 72.9629 calculate D2E/DX2 analytically ! ! D46 D(23,3,4,7) -53.385 calculate D2E/DX2 analytically ! ! D47 D(23,3,4,8) -168.5387 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,9) -62.9603 calculate D2E/DX2 analytically ! ! D49 D(4,3,10,17) 48.1805 calculate D2E/DX2 analytically ! ! D50 D(11,3,10,9) 179.0372 calculate D2E/DX2 analytically ! ! D51 D(11,3,10,17) -69.8219 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,9) 57.8443 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,17) 168.9852 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,14) -159.36 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,15) 34.9221 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,14) 98.2644 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,15) -67.4535 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -3.7187 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) -169.4366 calculate D2E/DX2 analytically ! ! D60 D(23,3,13,14) 74.5505 calculate D2E/DX2 analytically ! ! D61 D(23,3,13,15) -91.1674 calculate D2E/DX2 analytically ! ! D62 D(2,9,10,3) -0.0009 calculate D2E/DX2 analytically ! ! D63 D(2,9,10,17) -102.9007 calculate D2E/DX2 analytically ! ! D64 D(2,9,10,23) 104.112 calculate D2E/DX2 analytically ! ! D65 D(18,9,10,3) 102.9057 calculate D2E/DX2 analytically ! ! D66 D(18,9,10,17) 0.0059 calculate D2E/DX2 analytically ! ! D67 D(18,9,10,23) -152.9814 calculate D2E/DX2 analytically ! ! D68 D(22,9,10,3) -104.122 calculate D2E/DX2 analytically ! ! D69 D(22,9,10,17) 152.9782 calculate D2E/DX2 analytically ! ! D70 D(22,9,10,23) -0.0091 calculate D2E/DX2 analytically ! ! D71 D(2,9,18,19) 106.6008 calculate D2E/DX2 analytically ! ! D72 D(2,9,18,21) -72.2416 calculate D2E/DX2 analytically ! ! D73 D(10,9,18,19) -4.0435 calculate D2E/DX2 analytically ! ! D74 D(10,9,18,21) 177.1142 calculate D2E/DX2 analytically ! ! D75 D(22,9,18,19) -159.1993 calculate D2E/DX2 analytically ! ! D76 D(22,9,18,21) 21.9584 calculate D2E/DX2 analytically ! ! D77 D(3,10,17,19) -106.6009 calculate D2E/DX2 analytically ! ! D78 D(3,10,17,20) 72.239 calculate D2E/DX2 analytically ! ! D79 D(9,10,17,19) 4.0337 calculate D2E/DX2 analytically ! ! D80 D(9,10,17,20) -177.1263 calculate D2E/DX2 analytically ! ! D81 D(23,10,17,19) 159.2055 calculate D2E/DX2 analytically ! ! D82 D(23,10,17,20) -21.9546 calculate D2E/DX2 analytically ! ! D83 D(3,13,15,2) 0.0038 calculate D2E/DX2 analytically ! ! D84 D(3,13,15,16) 165.8201 calculate D2E/DX2 analytically ! ! D85 D(14,13,15,2) -165.8165 calculate D2E/DX2 analytically ! ! D86 D(14,13,15,16) -0.0002 calculate D2E/DX2 analytically ! ! D87 D(10,17,19,18) -6.7208 calculate D2E/DX2 analytically ! ! D88 D(20,17,19,18) 174.3124 calculate D2E/DX2 analytically ! ! D89 D(9,18,19,17) 6.7243 calculate D2E/DX2 analytically ! ! D90 D(21,18,19,17) -174.3068 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 0.027014 -0.641634 0.245820 2 6 0 -0.144274 0.182113 1.510351 3 6 0 2.442754 0.100812 0.656109 4 6 0 1.506587 -0.688220 -0.242661 5 1 0 -0.385585 -1.631826 0.361926 6 1 0 -0.571483 -0.150452 -0.513966 7 1 0 1.850388 -1.702214 -0.376103 8 1 0 1.562323 -0.217818 -1.218545 9 6 0 0.997741 -1.147505 2.938031 10 6 0 2.301125 -1.188527 2.507767 11 1 0 3.492496 -0.020859 0.464599 12 1 0 -1.106750 0.123650 1.983276 13 6 0 1.986221 1.229229 1.284835 14 1 0 2.681323 1.965545 1.640242 15 6 0 0.659685 1.270919 1.722815 16 1 0 0.355506 2.038646 2.408161 17 6 0 2.516311 -2.483712 1.821603 18 6 0 0.343656 -2.415406 2.538955 19 8 0 1.280714 -3.131784 1.793172 20 8 0 3.494751 -2.960409 1.337561 21 8 0 -0.755791 -2.826797 2.741082 22 1 0 0.620637 -0.597529 3.766283 23 1 0 3.127373 -0.676386 2.938601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518861 0.000000 3 C 2.560344 2.725629 0.000000 4 C 1.558820 2.560445 1.518805 0.000000 5 H 1.078981 2.160437 3.329877 2.199144 0.000000 6 H 1.084773 2.095463 3.243121 2.163603 1.730957 7 H 2.199161 3.329876 2.160384 1.078976 2.355678 8 H 2.163598 3.243346 2.095473 1.084773 2.879523 9 C 2.906238 2.260609 2.975488 3.253716 2.963862 10 C 3.253779 2.975478 2.260773 2.906278 3.466923 11 H 3.527433 3.789576 1.073982 2.211203 4.200627 12 H 2.211297 1.073981 3.789574 3.527529 2.496107 13 C 2.901409 2.384600 1.370053 2.497981 3.829212 14 H 3.973305 3.343875 2.121948 3.459450 4.897050 15 C 2.497928 1.370033 2.384607 2.901477 3.372023 16 H 3.459411 2.121922 3.343874 3.973367 4.267161 17 C 3.474614 3.779182 2.836116 2.916251 3.358180 18 C 2.916333 2.836055 3.779243 3.474618 2.425953 19 O 3.188559 3.618355 3.618415 3.188517 2.659867 20 O 4.312055 4.811217 3.307892 3.407747 4.215923 21 O 3.407940 3.307899 4.811310 4.312145 2.688009 22 H 3.570434 2.506424 3.671645 4.106674 3.697554 23 H 4.106641 3.671593 2.506494 3.570366 4.460157 6 7 8 9 10 6 H 0.000000 7 H 2.879658 0.000000 8 H 2.248133 1.730931 0.000000 9 C 3.920824 3.466726 4.296533 0.000000 10 C 4.296550 2.963738 3.920906 1.373178 0.000000 11 H 4.182142 2.496047 2.568527 3.689308 2.637679 12 H 2.568629 4.200608 4.182368 2.637475 3.689242 13 C 3.417756 3.372021 2.922421 3.059251 2.727687 14 H 4.438334 4.267148 3.767213 3.769587 3.293223 15 C 2.922201 3.829197 3.417995 2.727601 3.059306 16 H 3.766999 4.897023 4.438584 3.293142 3.769616 17 C 4.520338 2.425717 3.909843 2.310393 1.481428 18 C 3.909964 3.358043 4.520326 1.481439 2.310387 19 O 4.200221 2.659691 4.200112 2.308276 2.308274 20 O 5.278093 2.687681 4.217791 3.476088 2.435917 21 O 4.218071 4.215887 5.278169 2.435916 3.476076 22 H 4.465597 4.460042 5.087186 1.063336 2.181096 23 H 5.087078 3.697334 4.465594 2.181120 1.063293 11 12 13 14 15 11 H 0.000000 12 H 4.845650 0.000000 13 C 2.122351 3.358064 0.000000 14 H 2.446618 4.226079 1.073146 0.000000 15 C 3.358067 2.122347 1.397591 2.139239 0.000000 16 H 4.226074 2.446616 2.139216 2.450402 1.073140 17 C 2.976582 4.466659 3.788806 4.456008 4.189759 18 C 4.466766 2.976451 4.189774 5.046296 3.788793 19 O 4.041651 4.041531 4.446862 5.288464 4.446844 20 O 3.066435 5.576933 4.453259 5.001830 5.107853 21 O 5.577061 3.066363 5.107899 5.999345 4.453282 22 H 4.413756 2.585165 3.370378 3.916098 2.769186 23 H 2.585289 4.413672 2.769213 2.977330 3.370403 16 17 18 19 20 16 H 0.000000 17 C 5.046271 0.000000 18 C 4.455988 2.289037 0.000000 19 O 5.288437 1.395531 1.395517 0.000000 20 O 5.999300 1.191168 3.416106 2.266917 0.000000 21 O 5.001835 3.416110 1.191169 2.266915 4.478263 22 H 2.977282 3.306516 2.210821 3.278920 4.443245 23 H 3.916122 2.210771 3.306507 3.278893 2.813372 21 22 23 21 O 0.000000 22 H 2.813401 0.000000 23 H 4.443225 2.641022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.941259 -0.779339 1.441542 2 6 0 1.372478 -1.362849 0.107186 3 6 0 1.372611 1.362780 0.107141 4 6 0 0.941228 0.779481 1.441472 5 1 0 -0.010753 -1.177759 1.756399 6 1 0 1.669780 -1.123952 2.167649 7 1 0 -0.010837 1.177919 1.756129 8 1 0 1.669594 1.124181 2.167695 9 6 0 -0.385881 -0.686632 -1.142316 10 6 0 -0.385907 0.686546 -1.142426 11 1 0 1.243026 2.422796 -0.006925 12 1 0 1.242764 -2.422854 -0.006832 13 6 0 2.297762 0.698695 -0.654523 14 1 0 2.852143 1.225060 -1.407679 15 6 0 2.297709 -0.698896 -0.654459 16 1 0 2.852053 -1.225342 -1.407576 17 6 0 -1.437794 1.144541 -0.205194 18 6 0 -1.437861 -1.144496 -0.205106 19 8 0 -1.967211 0.000053 0.392609 20 8 0 -1.816883 2.239173 0.072214 21 8 0 -1.817064 -2.239090 0.072294 22 1 0 -0.076084 -1.320577 -1.937818 23 1 0 -0.076044 1.320445 -1.937882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022473 0.9009311 0.6866121 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2930009126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.chk 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 46882792. SCF Done: E(RHF) = -605.603591243 A.U. after 1 cycles Convg = 0.1110D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 45485383. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 45485866. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 69 vectors were produced by pass 5. 68 vectors were produced by pass 6. 11 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 496 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50655 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63645 -0.63097 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48473 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38316 Alpha virt. eigenvalues -- 0.38935 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47680 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72614 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07856 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18563 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50880 1.54290 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70219 1.76962 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93185 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14254 2.16492 2.32316 2.43097 2.51573 Alpha virt. eigenvalues -- 2.64001 3.29740 3.57299 3.74200 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494871 0.263977 -0.063641 0.219285 0.380065 0.396836 2 C 0.263977 5.466243 -0.041933 -0.063621 -0.042824 -0.053585 3 C -0.063641 -0.041933 5.466168 0.263948 0.002906 0.003718 4 C 0.219285 -0.063621 0.263948 5.494923 -0.032879 -0.043395 5 H 0.380065 -0.042824 0.002906 -0.032879 0.457501 -0.025160 6 H 0.396836 -0.053585 0.003718 -0.043395 -0.025160 0.472125 7 H -0.032875 0.002905 -0.042830 0.380058 -0.004041 0.001859 8 H -0.043394 0.003717 -0.053581 0.396840 0.001858 -0.006036 9 C -0.015588 0.046097 -0.019627 -0.002605 -0.004773 0.001202 10 C -0.002605 -0.019631 0.046104 -0.015583 0.000571 -0.000019 11 H 0.002203 0.000028 0.397121 -0.033035 -0.000038 -0.000021 12 H -0.033023 0.397122 0.000028 0.002202 -0.000601 -0.000869 13 C 0.009930 -0.103377 0.441545 -0.105583 -0.000265 0.000167 14 H -0.000001 0.002528 -0.036914 0.001921 0.000001 -0.000006 15 C -0.105609 0.441512 -0.103382 0.009932 0.003845 -0.001971 16 H 0.001921 -0.036917 0.002528 -0.000001 -0.000026 -0.000026 17 C 0.002129 0.001198 -0.005682 -0.018074 -0.000184 0.000004 18 C -0.018067 -0.005688 0.001198 0.002129 0.002830 0.000034 19 O 0.000845 -0.000442 -0.000442 0.000844 0.000588 0.000026 20 O 0.000035 0.000001 -0.000237 -0.002747 -0.000009 0.000000 21 O -0.002745 -0.000237 0.000001 0.000035 0.003006 -0.000020 22 H 0.000205 -0.009599 0.000603 0.000012 0.000034 0.000001 23 H 0.000012 0.000603 -0.009590 0.000205 -0.000008 0.000001 7 8 9 10 11 12 1 C -0.032875 -0.043394 -0.015588 -0.002605 0.002203 -0.033023 2 C 0.002905 0.003717 0.046097 -0.019631 0.000028 0.397122 3 C -0.042830 -0.053581 -0.019627 0.046104 0.397121 0.000028 4 C 0.380058 0.396840 -0.002605 -0.015583 -0.033035 0.002202 5 H -0.004041 0.001858 -0.004773 0.000571 -0.000038 -0.000601 6 H 0.001859 -0.006036 0.001202 -0.000019 -0.000021 -0.000869 7 H 0.457500 -0.025164 0.000571 -0.004778 -0.000601 -0.000038 8 H -0.025164 0.472116 -0.000019 0.001202 -0.000870 -0.000021 9 C 0.000571 -0.000019 5.966708 0.187480 0.000445 -0.009917 10 C -0.004778 0.001202 0.187480 5.966693 -0.009909 0.000445 11 H -0.000601 -0.000870 0.000445 -0.009909 0.415104 0.000001 12 H -0.000038 -0.000021 -0.009917 0.000445 0.000001 0.415092 13 C 0.003844 -0.001968 -0.030599 -0.026794 -0.036374 0.003161 14 H -0.000026 -0.000026 -0.000005 0.000893 -0.002021 -0.000032 15 C -0.000265 0.000166 -0.026801 -0.030595 0.003161 -0.036375 16 H 0.000001 -0.000006 0.000893 -0.000005 -0.000032 -0.002021 17 C 0.002830 0.000034 -0.075620 0.145210 0.000761 -0.000021 18 C -0.000184 0.000004 0.145204 -0.075617 -0.000021 0.000762 19 O 0.000588 0.000026 -0.104358 -0.104351 0.000022 0.000022 20 O 0.003010 -0.000020 0.003662 -0.082097 0.001406 0.000000 21 O -0.000009 0.000000 -0.082098 0.003662 0.000000 0.001407 22 H -0.000008 0.000001 0.395169 -0.024584 -0.000007 0.000216 23 H 0.000034 0.000001 -0.024575 0.395170 0.000216 -0.000007 13 14 15 16 17 18 1 C 0.009930 -0.000001 -0.105609 0.001921 0.002129 -0.018067 2 C -0.103377 0.002528 0.441512 -0.036917 0.001198 -0.005688 3 C 0.441545 -0.036914 -0.103382 0.002528 -0.005682 0.001198 4 C -0.105583 0.001921 0.009932 -0.000001 -0.018074 0.002129 5 H -0.000265 0.000001 0.003845 -0.000026 -0.000184 0.002830 6 H 0.000167 -0.000006 -0.001971 -0.000026 0.000004 0.000034 7 H 0.003844 -0.000026 -0.000265 0.000001 0.002830 -0.000184 8 H -0.001968 -0.000026 0.000166 -0.000006 0.000034 0.000004 9 C -0.030599 -0.000005 -0.026801 0.000893 -0.075620 0.145204 10 C -0.026794 0.000893 -0.030595 -0.000005 0.145210 -0.075617 11 H -0.036374 -0.002021 0.003161 -0.000032 0.000761 -0.000021 12 H 0.003161 -0.000032 -0.036375 -0.002021 -0.000021 0.000762 13 C 5.267107 0.404825 0.421994 -0.034953 0.000026 0.000286 14 H 0.404825 0.422452 -0.034949 -0.001636 -0.000020 0.000002 15 C 0.421994 -0.034949 5.267132 0.404826 0.000285 0.000027 16 H -0.034953 -0.001636 0.404826 0.422461 0.000002 -0.000020 17 C 0.000026 -0.000020 0.000285 0.000002 4.406665 -0.082152 18 C 0.000286 0.000002 0.000027 -0.000020 -0.082152 4.406643 19 O -0.000014 0.000000 -0.000014 0.000000 0.185080 0.185089 20 O 0.000031 0.000000 0.000002 0.000000 0.565238 -0.001272 21 O 0.000002 0.000000 0.000031 0.000000 -0.001272 0.565244 22 H -0.000014 0.000000 -0.005095 0.000138 0.002257 -0.025841 23 H -0.005091 0.000138 -0.000015 0.000000 -0.025843 0.002257 19 20 21 22 23 1 C 0.000845 0.000035 -0.002745 0.000205 0.000012 2 C -0.000442 0.000001 -0.000237 -0.009599 0.000603 3 C -0.000442 -0.000237 0.000001 0.000603 -0.009590 4 C 0.000844 -0.002747 0.000035 0.000012 0.000205 5 H 0.000588 -0.000009 0.003006 0.000034 -0.000008 6 H 0.000026 0.000000 -0.000020 0.000001 0.000001 7 H 0.000588 0.003010 -0.000009 -0.000008 0.000034 8 H 0.000026 -0.000020 0.000000 0.000001 0.000001 9 C -0.104358 0.003662 -0.082098 0.395169 -0.024575 10 C -0.104351 -0.082097 0.003662 -0.024584 0.395170 11 H 0.000022 0.001406 0.000000 -0.000007 0.000216 12 H 0.000022 0.000000 0.001407 0.000216 -0.000007 13 C -0.000014 0.000031 0.000002 -0.000014 -0.005091 14 H 0.000000 0.000000 0.000000 0.000000 0.000138 15 C -0.000014 0.000002 0.000031 -0.005095 -0.000015 16 H 0.000000 0.000000 0.000000 0.000138 0.000000 17 C 0.185080 0.565238 -0.001272 0.002257 -0.025843 18 C 0.185089 -0.001272 0.565244 -0.025841 0.002257 19 O 8.640020 -0.045013 -0.045013 0.001394 0.001394 20 O -0.045013 8.142159 -0.000001 -0.000003 -0.000911 21 O -0.045013 -0.000001 8.142146 -0.000911 -0.000003 22 H 0.001394 -0.000003 -0.000911 0.378469 -0.000122 23 H 0.001394 -0.000911 -0.000003 -0.000122 0.378442 Mulliken atomic charges: 1 1 C -0.454767 2 C -0.248077 3 C -0.248009 4 C -0.454811 5 H 0.257604 6 H 0.255134 7 H 0.257619 8 H 0.255139 9 C -0.350846 10 C -0.350863 11 H 0.262461 12 H 0.262468 13 C -0.207887 14 H 0.242875 15 C -0.207843 16 H 0.242871 17 C 0.897148 18 C 0.897157 19 O -0.716293 20 O -0.583231 21 O -0.583222 22 H 0.287682 23 H 0.287689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057972 2 C 0.014391 3 C 0.014452 4 C 0.057947 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063164 10 C -0.063174 11 H 0.000000 12 H 0.000000 13 C 0.034988 14 H 0.000000 15 C 0.035028 16 H 0.000000 17 C 0.897148 18 C 0.897157 19 O -0.716293 20 O -0.583231 21 O -0.583222 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.049078 2 C -0.059689 3 C -0.059546 4 C 0.049025 5 H 0.028698 6 H 0.008258 7 H 0.028714 8 H 0.008267 9 C -0.090157 10 C -0.090363 11 H 0.038204 12 H 0.038229 13 C -0.094306 14 H 0.058606 15 C -0.094256 16 H 0.058604 17 C 1.222302 18 C 1.222248 19 O -0.869336 20 O -0.765552 21 O -0.765535 22 H 0.039236 23 H 0.039273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086033 2 C -0.021460 3 C -0.021342 4 C 0.086006 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.050921 10 C -0.051090 11 H 0.000000 12 H 0.000000 13 C -0.035700 14 H 0.000000 15 C -0.035652 16 H 0.000000 17 C 1.222302 18 C 1.222248 19 O -0.869336 20 O -0.765552 21 O -0.765535 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5115 Y= -0.0002 Z= -2.2074 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0093 YY= -84.6381 ZZ= -70.1064 XY= 0.0000 XZ= 2.0890 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7581 YY= -4.3868 ZZ= 10.1448 XY= 0.0000 XZ= 2.0890 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5772 YYY= -0.0024 ZZZ= 1.6722 XYY= 30.7260 XXY= 0.0027 XXZ= -14.3770 XZZ= 0.5407 YZZ= 0.0010 YYZ= -5.9668 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5431 YYYY= -857.6316 ZZZZ= -408.7496 XXXY= -0.0054 XXXZ= -12.8980 YYYX= 0.0022 YYYZ= 0.0031 ZZZX= -7.5809 ZZZY= 0.0008 XXYY= -375.4141 XXZZ= -245.9158 YYZZ= -186.0767 XXYZ= 0.0011 YYXZ= -0.9439 ZZXY= 0.0017 N-N= 8.242930009126D+02 E-N=-3.065707011523D+03 KE= 6.044419400159D+02 Exact polarizability: 102.629 -0.001 111.381 -5.201 0.001 74.907 Approx polarizability: 99.857 -0.002 122.586 -7.896 0.000 70.677 Full mass-weighted force constant matrix: Low frequencies --- -647.5349 -0.5709 -0.0009 -0.0006 -0.0005 1.5400 Low frequencies --- 2.0731 42.4512 131.4378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9118724 19.1187144 8.9222754 Diagonal vibrational hyperpolarizability: 322.5377595 0.0075048 -9.9870895 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 -- -647.5349 42.4512 131.4378 Red. masses -- 7.8761 4.4550 6.9181 Frc consts -- 1.9458 0.0047 0.0704 IR Inten -- 67.5094 0.5151 0.0050 Raman Activ -- 122.9851 0.4901 3.1648 Depolar (P) -- 0.5617 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 2 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 3 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 4 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 5 1 -0.02 -0.01 -0.10 -0.18 0.34 0.02 0.03 -0.01 -0.07 6 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 7 1 -0.02 0.01 -0.10 0.18 0.34 -0.02 -0.03 -0.01 0.07 8 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 9 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 10 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 11 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 12 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 13 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 14 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 15 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 16 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 17 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 18 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 19 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 20 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 21 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 22 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 23 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 4 5 6 A A A Frequencies -- 155.0581 192.6406 230.1066 Red. masses -- 8.9853 13.6492 5.5494 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3338 0.2315 0.8703 Raman Activ -- 1.5745 0.1586 2.2015 Depolar (P) -- 0.4318 0.7497 0.7500 Depolar (U) -- 0.6031 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 3 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 4 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 5 1 0.22 0.02 0.04 -0.12 0.02 0.01 0.09 -0.12 0.04 6 1 0.24 -0.01 0.02 -0.12 0.00 0.00 0.05 0.10 0.20 7 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 -0.09 -0.13 -0.04 8 1 0.24 0.01 0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 9 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 10 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 11 1 0.20 0.01 0.04 -0.08 0.00 0.00 -0.25 -0.14 -0.22 12 1 0.20 -0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 13 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 14 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 15 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 16 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 17 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 18 6 -0.12 0.01 0.03 0.13 0.01 0.04 0.04 0.07 -0.06 19 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 0.05 0.00 20 8 -0.33 -0.02 -0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 21 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 0.10 0.05 -0.06 22 1 0.05 0.02 0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 23 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 7 8 9 A A A Frequencies -- 263.3214 265.2303 403.2899 Red. masses -- 1.9061 3.7388 3.4717 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0146 3.6772 5.7789 Raman Activ -- 0.7880 4.9272 12.1946 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.05 -0.13 0.00 -0.16 -0.15 0.01 -0.05 2 6 -0.04 0.00 0.00 0.06 0.00 -0.09 0.10 -0.02 0.04 3 6 0.04 0.00 0.01 0.07 0.00 -0.09 0.10 0.02 0.04 4 6 -0.16 0.03 -0.05 -0.14 0.00 -0.16 -0.15 -0.01 -0.05 5 1 0.30 -0.13 0.30 -0.16 -0.01 -0.27 -0.20 0.00 -0.25 6 1 0.41 0.23 -0.11 -0.23 0.02 -0.05 -0.32 0.01 0.13 7 1 -0.30 -0.13 -0.29 -0.17 0.01 -0.28 -0.20 0.00 -0.25 8 1 -0.41 0.23 0.11 -0.24 -0.02 -0.05 -0.32 -0.01 0.13 9 6 0.02 0.00 0.02 -0.03 0.00 0.02 0.09 0.01 0.15 10 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.09 -0.01 0.15 11 1 0.10 0.01 -0.01 0.11 0.01 -0.11 0.16 0.03 0.08 12 1 -0.11 0.01 0.01 0.10 -0.01 -0.11 0.16 -0.03 0.08 13 6 0.04 -0.04 0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 14 1 0.11 -0.04 0.08 0.39 0.00 0.21 -0.21 0.01 -0.22 15 6 -0.05 -0.04 -0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 16 1 -0.11 -0.04 -0.09 0.38 0.00 0.21 -0.21 -0.01 -0.22 17 6 0.00 0.00 -0.01 -0.03 0.00 0.05 0.03 0.00 0.06 18 6 0.00 0.00 0.01 -0.03 0.00 0.05 0.03 0.00 0.06 19 8 0.00 -0.01 0.00 -0.01 0.00 0.05 -0.05 0.00 0.04 20 8 0.03 0.00 0.04 -0.05 -0.02 0.07 0.06 0.04 -0.07 21 8 -0.03 0.00 -0.05 -0.05 0.02 0.07 0.06 -0.04 -0.07 22 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 0.17 23 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 0.17 10 11 12 A A A Frequencies -- 436.1760 483.8418 588.0892 Red. masses -- 8.3140 6.0043 4.1028 Frc consts -- 0.9319 0.8282 0.8360 IR Inten -- 11.0845 0.3516 0.2501 Raman Activ -- 1.5554 10.4208 5.7882 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 2 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 3 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 4 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 5 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 6 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 7 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 8 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 9 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 10 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 11 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 12 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 13 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 14 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 15 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 16 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 17 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 18 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 19 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 20 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 21 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 22 1 0.23 0.01 -0.08 0.21 -0.19 0.38 0.04 0.06 -0.02 23 1 0.23 -0.01 -0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 13 14 15 A A A Frequencies -- 619.4049 635.2566 648.8787 Red. masses -- 3.0790 5.8162 4.5383 Frc consts -- 0.6960 1.3829 1.1258 IR Inten -- 0.5109 0.0776 11.1541 Raman Activ -- 3.9458 16.4135 1.2371 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.04 -0.07 0.06 0.20 0.01 0.05 -0.03 2 6 0.12 -0.04 0.02 0.03 0.30 0.02 0.08 -0.04 0.00 3 6 -0.12 -0.04 -0.02 0.03 -0.30 0.02 -0.08 -0.04 0.00 4 6 0.00 0.07 0.04 -0.07 -0.06 0.20 -0.01 0.05 0.03 5 1 -0.07 0.10 -0.22 -0.11 -0.02 -0.05 -0.04 0.07 -0.16 6 1 -0.18 0.04 0.12 -0.16 -0.12 0.22 -0.12 0.02 0.08 7 1 0.07 0.10 0.22 -0.11 0.02 -0.05 0.04 0.07 0.16 8 1 0.18 0.04 -0.12 -0.16 0.12 0.22 0.12 0.02 -0.08 9 6 -0.05 -0.07 0.05 -0.06 -0.02 -0.05 0.20 0.12 -0.01 10 6 0.05 -0.07 -0.05 -0.06 0.02 -0.05 -0.20 0.12 0.01 11 1 -0.02 -0.03 -0.05 0.10 -0.28 0.14 0.02 -0.03 -0.03 12 1 0.02 -0.03 0.05 0.10 0.28 0.14 -0.02 -0.03 0.03 13 6 0.09 -0.04 0.18 0.15 -0.03 -0.18 0.03 -0.06 0.12 14 1 0.28 0.06 0.39 0.08 0.20 -0.06 0.13 0.01 0.25 15 6 -0.09 -0.04 -0.18 0.15 0.03 -0.18 -0.03 -0.06 -0.12 16 1 -0.28 0.06 -0.39 0.08 -0.20 -0.06 -0.13 0.01 -0.25 17 6 0.01 0.05 -0.06 -0.06 0.05 -0.05 -0.15 -0.09 0.05 18 6 -0.01 0.05 0.06 -0.06 -0.05 -0.05 0.15 -0.09 -0.05 19 8 0.00 0.06 0.00 0.03 0.00 0.03 0.00 -0.10 0.00 20 8 -0.06 -0.01 0.07 0.01 0.07 0.01 0.12 0.05 -0.09 21 8 0.06 -0.01 -0.07 0.01 -0.07 0.02 -0.12 0.05 0.09 22 1 -0.11 -0.19 0.13 -0.12 0.00 -0.10 0.36 0.28 -0.08 23 1 0.11 -0.19 -0.13 -0.12 0.00 -0.10 -0.36 0.28 0.08 16 17 18 A A A Frequencies -- 685.7558 791.5186 810.3986 Red. masses -- 10.5920 8.3406 3.4188 Frc consts -- 2.9347 3.0787 1.3229 IR Inten -- 1.7440 20.7628 3.5119 Raman Activ -- 10.3111 0.4404 5.9856 Depolar (P) -- 0.1273 0.7500 0.3473 Depolar (U) -- 0.2259 0.8571 0.5156 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 2 6 0.02 -0.11 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 3 6 0.02 0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 4 6 0.02 0.02 -0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 5 1 0.00 0.06 -0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 6 1 -0.01 0.01 -0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 7 1 0.00 -0.06 -0.04 0.01 0.01 0.09 0.02 0.09 0.07 8 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 9 6 0.00 -0.05 0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 10 6 0.00 0.05 0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 11 1 0.13 0.13 0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 12 1 0.13 -0.13 0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 13 6 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 14 1 0.03 -0.06 0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 15 6 -0.05 0.00 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 16 1 0.03 0.06 0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 17 6 -0.03 0.36 -0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 18 6 -0.03 -0.36 -0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 19 8 0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 20 8 -0.10 0.39 0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 21 8 -0.10 -0.39 0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 22 1 0.20 0.21 -0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 23 1 0.20 -0.21 -0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 19 20 21 A A A Frequencies -- 819.3779 847.7791 861.2971 Red. masses -- 1.4512 6.5404 3.5388 Frc consts -- 0.5740 2.7696 1.5467 IR Inten -- 131.1922 1.6524 12.2415 Raman Activ -- 7.8510 10.2424 16.5671 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3615 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 -0.17 2 6 0.01 -0.04 -0.01 0.02 0.04 0.01 -0.03 0.14 0.10 3 6 0.01 0.04 -0.01 -0.02 0.04 -0.01 -0.03 -0.14 0.10 4 6 -0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 -0.17 5 1 0.02 -0.05 0.10 0.00 -0.04 -0.16 0.09 0.21 -0.09 6 1 0.04 0.01 -0.02 -0.04 -0.01 0.08 0.06 0.17 -0.20 7 1 0.02 0.05 0.10 0.00 -0.04 0.16 0.09 -0.21 -0.09 8 1 0.04 -0.01 -0.02 0.04 -0.01 -0.08 0.06 -0.17 -0.20 9 6 -0.02 -0.02 -0.03 0.14 0.02 0.17 -0.02 0.01 0.00 10 6 -0.02 0.02 -0.03 -0.14 0.02 -0.17 -0.02 -0.01 0.00 11 1 0.37 0.12 0.21 0.16 0.07 0.04 0.07 -0.11 0.40 12 1 0.37 -0.12 0.21 -0.16 0.07 -0.04 0.07 0.11 0.40 13 6 -0.04 -0.02 -0.05 -0.04 -0.04 0.02 -0.07 -0.01 0.04 14 1 0.31 0.04 0.25 0.05 -0.01 0.11 0.05 0.11 0.21 15 6 -0.04 0.02 -0.05 0.04 -0.04 -0.02 -0.07 0.01 0.04 16 1 0.31 -0.04 0.25 -0.05 -0.01 -0.11 0.05 -0.11 0.21 17 6 0.07 0.01 0.06 0.33 0.03 0.26 0.03 0.00 0.02 18 6 0.07 -0.01 0.06 -0.33 0.03 -0.26 0.03 0.00 0.02 19 8 -0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 20 8 -0.01 0.00 -0.02 -0.07 -0.04 -0.07 -0.01 0.00 -0.01 21 8 -0.01 0.00 -0.02 0.07 -0.04 0.07 -0.01 0.00 -0.01 22 1 -0.29 0.01 -0.16 0.33 0.03 0.25 0.10 -0.03 0.09 23 1 -0.29 -0.01 -0.16 -0.33 0.03 -0.25 0.10 0.03 0.09 22 23 24 A A A Frequencies -- 897.2933 926.2515 937.8703 Red. masses -- 1.1943 7.1346 1.7705 Frc consts -- 0.5665 3.6064 0.9176 IR Inten -- 4.4016 1.1653 0.9683 Raman Activ -- 10.1500 4.0379 16.0289 Depolar (P) -- 0.4462 0.5376 0.7500 Depolar (U) -- 0.6171 0.6992 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 2 6 0.01 0.02 0.00 0.01 0.01 0.03 0.03 0.12 0.05 3 6 0.01 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.12 -0.05 4 6 -0.07 0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 5 1 0.15 -0.34 0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 6 1 0.27 0.26 -0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 7 1 0.15 0.34 0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 8 1 0.27 -0.26 -0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 9 6 -0.01 0.02 0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 10 6 -0.01 -0.02 0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 11 1 0.04 -0.02 -0.01 0.09 0.01 0.07 0.50 0.21 0.20 12 1 0.04 0.02 -0.01 0.09 -0.01 0.07 -0.50 0.21 -0.20 13 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 14 1 0.05 0.06 0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 15 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.08 -0.05 0.02 16 1 0.05 -0.06 0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 17 6 -0.01 0.00 -0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 18 6 -0.01 0.00 -0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 19 8 0.02 0.00 0.00 -0.28 0.00 0.27 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 21 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 22 1 0.24 -0.02 0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 23 1 0.24 0.02 0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 25 26 27 A A A Frequencies -- 952.7948 973.8923 1009.9002 Red. masses -- 2.3845 1.2460 7.6787 Frc consts -- 1.2754 0.6963 4.6142 IR Inten -- 3.4088 21.5557 101.7025 Raman Activ -- 1.4806 23.3006 0.1500 Depolar (P) -- 0.7500 0.5495 0.7500 Depolar (U) -- 0.8571 0.7093 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.19 -0.02 0.00 -0.04 0.01 -0.01 -0.01 2 6 0.00 -0.07 -0.09 0.02 0.01 0.04 0.00 0.03 0.02 3 6 0.00 -0.07 0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 4 6 0.03 0.02 -0.19 -0.02 0.00 -0.04 -0.01 -0.01 0.01 5 1 -0.11 0.21 0.18 0.07 -0.14 0.05 0.01 -0.02 -0.03 6 1 -0.08 0.12 0.28 0.09 0.16 -0.06 -0.01 -0.03 0.00 7 1 0.11 0.21 -0.18 0.07 0.14 0.05 -0.01 -0.02 0.03 8 1 0.08 0.12 -0.28 0.09 -0.16 -0.06 0.01 -0.03 0.00 9 6 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.14 -0.04 -0.14 10 6 -0.01 -0.01 0.01 0.00 0.02 0.03 -0.14 -0.04 0.14 11 1 0.22 -0.02 0.33 0.09 0.00 0.07 0.05 0.04 0.01 12 1 -0.22 -0.02 -0.33 0.09 0.00 0.07 -0.05 0.04 -0.01 13 6 -0.10 0.01 0.04 0.03 -0.02 0.04 -0.01 -0.01 -0.01 14 1 -0.12 0.20 0.16 -0.27 -0.07 -0.21 0.09 -0.03 0.05 15 6 0.10 0.01 -0.04 0.03 0.02 0.04 0.01 -0.01 0.01 16 1 0.12 0.20 -0.16 -0.27 0.07 -0.21 -0.09 -0.03 -0.05 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.12 -0.04 18 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.12 0.04 19 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.55 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.02 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.02 22 1 -0.07 0.02 -0.06 -0.46 0.09 -0.26 0.27 0.25 -0.33 23 1 0.07 0.02 0.06 -0.46 -0.09 -0.26 -0.27 0.25 0.33 28 29 30 A A A Frequencies -- 1066.0878 1067.3521 1097.1521 Red. masses -- 2.6865 1.7612 2.2152 Frc consts -- 1.7990 1.1822 1.5711 IR Inten -- 7.2018 4.7057 22.3271 Raman Activ -- 10.1432 14.9306 2.8576 Depolar (P) -- 0.2236 0.7499 0.7500 Depolar (U) -- 0.3655 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 2 6 -0.01 -0.14 0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 3 6 -0.01 0.13 0.01 0.00 -0.07 0.02 0.01 0.11 0.02 4 6 -0.04 -0.16 0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 5 1 0.00 0.20 0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 6 1 0.03 0.25 0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 7 1 0.00 -0.20 0.21 -0.01 0.05 -0.17 0.03 -0.05 -0.03 8 1 0.02 -0.25 0.02 -0.09 0.08 0.14 0.00 -0.07 -0.05 9 6 0.01 0.01 0.01 -0.10 0.03 0.03 -0.05 0.01 0.01 10 6 0.02 -0.01 0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 11 1 -0.43 0.10 0.13 0.04 -0.06 0.13 -0.18 0.06 -0.19 12 1 -0.43 -0.10 0.13 -0.03 -0.05 -0.14 0.18 0.07 0.19 13 6 0.08 0.12 -0.08 0.02 0.03 -0.03 0.02 -0.05 0.15 14 1 0.11 0.13 -0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 15 6 0.08 -0.12 -0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 16 1 0.11 -0.13 -0.07 -0.07 0.08 -0.03 0.46 -0.12 0.26 17 6 -0.01 0.00 -0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.03 18 6 -0.01 0.00 -0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.03 19 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.04 0.00 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.09 0.09 -0.09 0.41 -0.18 0.41 0.14 -0.10 0.18 23 1 -0.10 -0.09 -0.11 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 31 32 33 A A A Frequencies -- 1116.5045 1149.0896 1161.0386 Red. masses -- 1.4135 1.5520 2.1292 Frc consts -- 1.0381 1.2074 1.6911 IR Inten -- 2.4924 0.1694 27.5847 Raman Activ -- 2.0279 0.2579 0.7473 Depolar (P) -- 0.6952 0.7500 0.7500 Depolar (U) -- 0.8202 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 2 6 0.04 0.03 0.07 -0.01 0.06 0.00 0.02 0.02 0.02 3 6 0.04 -0.03 0.07 0.01 0.06 0.00 -0.02 0.02 -0.02 4 6 0.02 0.06 -0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 5 1 0.03 -0.15 -0.11 0.00 -0.07 0.21 0.02 -0.09 0.23 6 1 -0.01 0.01 0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 7 1 0.03 0.15 -0.11 0.00 -0.07 -0.21 -0.02 -0.09 -0.23 8 1 -0.01 -0.01 0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 9 6 0.03 0.02 0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 10 6 0.02 -0.02 0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 11 1 -0.39 -0.11 -0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 12 1 -0.39 0.11 -0.15 0.28 0.00 0.20 -0.01 0.02 0.04 13 6 -0.05 0.01 -0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 14 1 0.23 0.14 0.27 0.30 0.03 0.34 0.02 0.03 0.11 15 6 -0.05 -0.01 -0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 16 1 0.23 -0.14 0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 17 6 0.00 0.01 -0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 18 6 0.00 -0.01 -0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 19 8 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 -0.07 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 -0.14 0.22 -0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 23 1 -0.14 -0.22 -0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 34 35 36 A A A Frequencies -- 1166.1183 1182.1420 1189.0817 Red. masses -- 1.5245 1.5742 1.6792 Frc consts -- 1.2214 1.2961 1.3989 IR Inten -- 27.6534 15.4022 2.5706 Raman Activ -- 29.1576 1.6040 8.9145 Depolar (P) -- 0.2226 0.7500 0.4793 Depolar (U) -- 0.3641 0.8571 0.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 2 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 3 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 4 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 5 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 6 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 7 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 8 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 9 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 10 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 11 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.14 0.07 0.38 12 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 13 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 14 1 -0.01 -0.14 -0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 15 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 16 1 -0.01 0.14 -0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 17 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 18 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 19 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 20 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 21 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 23 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3483 1303.3064 1317.4824 Red. masses -- 1.2204 2.0974 1.5854 Frc consts -- 1.2047 2.0990 1.6214 IR Inten -- 1.1543 221.5134 114.5859 Raman Activ -- 9.8166 61.2691 10.8238 Depolar (P) -- 0.7500 0.2228 0.2192 Depolar (U) -- 0.8571 0.3644 0.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 2 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 0.02 0.00 0.01 3 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 0.02 0.00 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 5 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 -0.05 0.25 0.17 6 1 -0.01 -0.09 -0.02 0.02 -0.06 -0.05 0.04 0.04 -0.04 7 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 -0.05 -0.25 0.17 8 1 0.01 -0.09 0.02 0.02 0.06 -0.05 0.04 -0.04 -0.04 9 6 0.00 0.00 0.00 0.07 0.05 -0.02 -0.02 -0.03 0.03 10 6 0.00 0.00 0.00 0.07 -0.05 -0.02 -0.02 0.03 0.03 11 1 0.29 -0.06 -0.47 0.19 -0.03 -0.31 0.16 -0.03 -0.34 12 1 -0.29 -0.06 0.47 0.19 0.03 -0.31 0.16 0.03 -0.34 13 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 0.02 0.00 14 1 -0.17 0.35 0.14 -0.17 0.41 0.17 -0.15 0.34 0.13 15 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 -0.02 0.00 16 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 -0.15 -0.34 0.13 17 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 0.08 0.05 -0.09 18 6 0.01 0.00 0.00 -0.12 0.06 0.10 0.08 -0.05 -0.09 19 8 0.00 0.01 0.00 0.08 0.00 -0.07 -0.05 0.00 0.05 20 8 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.01 22 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 -0.15 -0.21 0.11 23 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 -0.15 0.21 0.11 40 41 42 A A A Frequencies -- 1380.0278 1407.6448 1419.9591 Red. masses -- 1.1121 1.8135 1.0864 Frc consts -- 1.2479 2.1171 1.2906 IR Inten -- 4.9847 21.8754 1.5975 Raman Activ -- 8.6032 31.5747 3.9258 Depolar (P) -- 0.5575 0.2894 0.7500 Depolar (U) -- 0.7159 0.4488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 2 6 -0.04 -0.01 -0.02 -0.05 0.00 0.09 0.03 0.00 0.02 3 6 -0.04 0.01 -0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 4 6 0.04 -0.01 0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 5 1 0.07 -0.23 -0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 6 1 -0.13 0.42 0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 7 1 0.07 0.23 -0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 8 1 -0.13 -0.42 0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 9 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 10 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 11 1 0.13 0.03 -0.08 0.04 0.00 -0.05 0.01 0.01 0.01 12 1 0.13 -0.03 -0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 13 6 0.00 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 14 1 -0.08 0.17 0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 15 6 0.00 -0.01 0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 16 1 -0.08 -0.17 0.06 0.07 0.11 -0.07 -0.02 -0.04 0.01 17 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.08 0.04 -0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 23 1 0.08 -0.04 -0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 43 44 45 A A A Frequencies -- 1465.3410 1515.0323 1529.0257 Red. masses -- 1.5289 1.3794 1.4033 Frc consts -- 1.9342 1.8654 1.9330 IR Inten -- 4.8856 7.4908 1.1142 Raman Activ -- 1.6444 0.3270 0.3159 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.09 -0.08 0.02 0.00 -0.04 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 0.09 3 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 -0.09 4 6 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.02 0.00 0.04 5 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 0.01 0.06 0.02 6 1 -0.01 0.02 0.02 -0.06 0.46 0.24 -0.03 0.04 0.02 7 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 -0.01 0.06 -0.02 8 1 0.01 0.02 -0.02 0.06 0.46 -0.24 0.03 0.04 -0.03 9 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 -0.27 0.03 0.38 12 1 0.01 0.00 0.02 -0.05 0.02 0.11 0.27 0.03 -0.38 13 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.06 0.00 14 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 -0.23 0.42 0.16 15 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.06 0.00 16 1 0.02 0.03 0.00 -0.02 -0.08 0.02 0.23 0.42 -0.16 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.23 0.58 -0.28 0.00 0.01 -0.01 -0.01 0.00 0.00 23 1 -0.23 0.58 0.28 0.00 0.01 0.01 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1545.4596 1600.9194 1655.4707 Red. masses -- 2.3409 1.7031 3.6747 Frc consts -- 3.2942 2.5717 5.9336 IR Inten -- 31.2553 4.0484 7.2595 Raman Activ -- 92.7557 5.2831 5.9888 Depolar (P) -- 0.2791 0.4919 0.7426 Depolar (U) -- 0.4364 0.6594 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 2 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 3 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 4 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 5 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 6 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.04 7 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 8 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 9 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 10 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 11 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 12 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 13 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 14 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 15 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 16 1 0.11 0.19 -0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 17 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 18 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 21 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 22 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 23 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 49 50 51 A A A Frequencies -- 1669.4424 1702.8766 1725.2380 Red. masses -- 1.1684 1.1367 2.6361 Frc consts -- 1.9185 1.9420 4.6228 IR Inten -- 17.4983 6.2620 14.1875 Raman Activ -- 14.0449 19.3708 12.3513 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 2 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 3 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 4 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 5 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 6 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 7 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 8 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 9 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 11 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 12 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 13 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 14 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 15 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 16 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 23 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 52 53 54 A A A Frequencies -- 1980.6501 2064.4753 3206.8428 Red. masses -- 12.7057 12.3336 1.0742 Frc consts -- 29.3673 30.9714 6.5088 IR Inten -- 637.9424 229.9028 9.0418 Raman Activ -- 34.3259 96.4317 54.1787 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 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 -0.03 0.02 -0.04 2 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 5 1 0.01 0.03 0.04 0.01 -0.04 -0.02 -0.10 -0.03 0.01 6 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.48 -0.21 0.46 7 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 0.10 -0.03 -0.01 8 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.48 -0.21 -0.46 9 6 -0.02 -0.05 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 10 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 11 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 12 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 18 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 21 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 22 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 23 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0489 3290.0583 3304.6830 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5743 6.9402 7.0225 IR Inten -- 20.7268 3.3006 7.8806 Raman Activ -- 182.1622 18.4160 38.7020 Depolar (P) -- 0.1832 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 5 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.19 6 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 7 1 -0.15 0.05 0.03 -0.62 0.25 0.19 0.61 -0.25 -0.19 8 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 12 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 58 59 60 A A A Frequencies -- 3339.4341 3350.4027 3362.7507 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1329 7.1942 7.2864 IR Inten -- 1.1548 4.0652 10.0709 Raman Activ -- 48.8285 88.7969 19.8146 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 12 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 13 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 14 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 15 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 16 1 0.33 -0.30 -0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3373.0276 3469.9681 3487.5784 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3631 7.7393 7.8858 IR Inten -- 13.0914 0.1235 1.2546 Raman Activ -- 212.3656 42.8388 73.3548 Depolar (P) -- 0.1479 0.7497 0.1018 Depolar (U) -- 0.2577 0.8570 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 11 1 -0.06 0.43 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.06 -0.44 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.22 -0.42 -0.53 -0.22 0.42 0.51 23 1 0.00 0.00 0.00 -0.22 -0.41 0.52 -0.22 -0.43 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1501.139742003.195702628.47273 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20225 0.90093 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513158.3 (Joules/Mol) 122.64778 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.08 189.11 223.09 277.17 331.07 (Kelvin) 378.86 381.61 580.24 627.56 696.14 846.13 891.18 913.99 933.59 986.65 1138.82 1165.98 1178.90 1219.76 1239.21 1291.00 1332.67 1349.38 1370.86 1401.21 1453.02 1533.86 1535.68 1578.56 1606.40 1653.28 1670.47 1677.78 1700.84 1710.82 1862.28 1875.16 1895.56 1985.55 2025.28 2043.00 2108.30 2179.79 2199.92 2223.57 2303.36 2381.85 2401.95 2450.06 2482.23 2849.71 2970.32 4613.93 4644.44 4733.65 4754.70 4804.69 4820.48 4838.24 4853.03 4992.50 5017.84 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.832 Vibration 1 0.595 1.980 5.141 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281968D-73 -73.549800 -169.354672 Total V=0 0.224671D+17 16.351547 37.650828 Vib (Bot) 0.299995D-87 -87.522886 -201.528892 Vib (Bot) 1 0.487296D+01 0.687792 1.583701 Vib (Bot) 2 0.155048D+01 0.190466 0.438564 Vib (Bot) 3 0.130576D+01 0.115863 0.266784 Vib (Bot) 4 0.103793D+01 0.016167 0.037226 Vib (Bot) 5 0.855904D+00 -0.067575 -0.155597 Vib (Bot) 6 0.736411D+00 -0.132880 -0.305967 Vib (Bot) 7 0.730414D+00 -0.136431 -0.314143 Vib (Bot) 8 0.440889D+00 -0.355671 -0.818962 Vib (Bot) 9 0.397537D+00 -0.400622 -0.922467 Vib (Bot) 10 0.344523D+00 -0.462782 -1.065594 Vib (Bot) 11 0.257012D+00 -0.590047 -1.358633 Vib (Bot) 12 0.236247D+00 -0.626634 -1.442877 Vib (V=0) 0.239035D+03 2.378461 5.476609 Vib (V=0) 1 0.539854D+01 0.732276 1.686129 Vib (V=0) 2 0.212911D+01 0.328197 0.755702 Vib (V=0) 3 0.189821D+01 0.278345 0.640914 Vib (V=0) 4 0.165208D+01 0.218032 0.502036 Vib (V=0) 5 0.149125D+01 0.173550 0.399613 Vib (V=0) 6 0.139011D+01 0.143050 0.329385 Vib (V=0) 7 0.138516D+01 0.141499 0.325814 Vib (V=0) 8 0.116662D+01 0.066930 0.154111 Vib (V=0) 9 0.113878D+01 0.056439 0.129955 Vib (V=0) 10 0.110720D+01 0.044227 0.101837 Vib (V=0) 11 0.106219D+01 0.026201 0.060331 Vib (V=0) 12 0.105300D+01 0.022430 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100640D+07 6.002770 13.821890 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016647 0.000005064 0.000011185 2 6 0.000012052 -0.000018904 -0.000008673 3 6 0.000013987 0.000014677 0.000018193 4 6 -0.000006876 0.000007118 0.000000994 5 1 -0.000000369 0.000002324 0.000001840 6 1 0.000003854 -0.000001004 -0.000004899 7 1 -0.000000032 -0.000000154 0.000000897 8 1 -0.000004342 0.000004671 0.000000363 9 6 0.000031605 0.000009036 0.000015019 10 6 -0.000042058 -0.000001826 -0.000011087 11 1 -0.000001209 -0.000006449 0.000003843 12 1 0.000000305 -0.000006746 -0.000006206 13 6 -0.000016967 -0.000014720 -0.000015235 14 1 0.000003062 0.000001231 -0.000004998 15 6 0.000023062 0.000006739 0.000001076 16 1 -0.000007243 0.000005712 0.000002581 17 6 -0.000009195 -0.000000693 -0.000003456 18 6 -0.000000520 0.000000685 -0.000004844 19 8 0.000002670 -0.000003107 0.000001897 20 8 -0.000000192 -0.000000848 0.000004244 21 8 0.000003095 0.000001104 -0.000000932 22 1 0.000006268 -0.000011403 -0.000013906 23 1 0.000005689 0.000007491 0.000012104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042058 RMS 0.000010421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030774 RMS 0.000004653 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 --- -0.04093 0.00123 0.00374 0.00775 0.01111 Eigenvalues --- 0.01372 0.01374 0.01527 0.01660 0.01708 Eigenvalues --- 0.01968 0.02064 0.02429 0.02587 0.03393 Eigenvalues --- 0.03406 0.04039 0.04428 0.04508 0.04548 Eigenvalues --- 0.05503 0.05906 0.06163 0.06566 0.06884 Eigenvalues --- 0.08248 0.08301 0.08716 0.09462 0.10439 Eigenvalues --- 0.10639 0.12941 0.13128 0.14032 0.14187 Eigenvalues --- 0.16176 0.17254 0.20359 0.21258 0.24733 Eigenvalues --- 0.25889 0.26957 0.27743 0.28800 0.29336 Eigenvalues --- 0.35277 0.35422 0.36488 0.36490 0.36715 Eigenvalues --- 0.37010 0.38559 0.38782 0.39437 0.39733 Eigenvalues --- 0.39782 0.39791 0.39851 0.47762 0.47826 Eigenvalues --- 0.51324 1.01948 1.034181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00184 0.01691 0.00224 -0.00060 0.49080 R6 R7 R8 R9 R10 1 0.00059 -0.10221 0.20548 -0.00184 0.49075 R11 R12 R13 R14 R15 1 0.00059 -0.10221 0.20549 0.00224 -0.00060 R16 R17 R18 R19 R20 1 -0.12380 0.00924 -0.01359 0.00925 -0.01358 R21 R22 R23 R24 R25 1 0.00090 0.12151 0.00090 -0.00409 -0.00388 R26 R27 A1 A2 A3 1 -0.00408 -0.00388 0.01745 0.00402 -0.01266 A4 A5 A6 A7 A8 1 0.00317 -0.01481 0.00015 -0.05795 0.00880 A9 A10 A11 A12 A13 1 0.02570 -0.08019 -0.01650 -0.04142 0.01331 A14 A15 A16 A17 A18 1 0.00126 -0.03226 -0.05794 0.00879 0.02569 A19 A20 A21 A22 A23 1 -0.08019 -0.01649 -0.04141 0.01331 0.00127 A24 A25 A26 A27 A28 1 -0.03225 0.01745 0.00317 -0.01482 0.00402 A29 A30 A31 A32 A33 1 -0.01266 0.00016 -0.00759 -0.02596 0.01695 A34 A35 A36 A37 A38 1 0.04537 0.01795 -0.00758 -0.02595 0.01694 A39 A40 A41 A42 A43 1 0.04535 0.01792 0.00588 0.01889 -0.02290 A44 A45 A46 A47 A48 1 0.01889 0.00588 -0.02290 -0.00596 -0.00248 A49 A50 A51 A52 A53 1 0.00865 -0.00596 -0.00248 0.00865 -0.01402 D1 D2 D3 D4 D5 1 -0.03257 0.01510 -0.10979 -0.02328 -0.01124 D6 D7 D8 D9 D10 1 0.03643 -0.08846 -0.00194 -0.01623 0.03144 D11 D12 D13 D14 D15 1 -0.09345 -0.00694 0.00000 0.02187 0.01479 D16 D17 D18 D19 D20 1 -0.02187 0.00000 -0.00709 -0.01478 0.00708 D21 D22 D23 D24 D25 1 0.00000 0.00820 0.00164 -0.00087 -0.00743 D26 D27 D28 D29 D30 1 0.00111 -0.00545 0.11651 0.11133 0.02925 D31 D32 D33 D34 D35 1 0.02407 -0.01261 -0.01779 0.00803 0.00285 D36 D37 D38 D39 D40 1 0.03257 0.01124 0.01623 -0.01508 -0.03640 D41 D42 D43 D44 D45 1 -0.03142 0.10979 0.08846 0.09345 0.02328 D46 D47 D48 D49 D50 1 0.00195 0.00694 -0.00821 -0.00165 0.00086 D51 D52 D53 D54 D55 1 0.00743 -0.00112 0.00545 -0.11133 -0.11651 D56 D57 D58 D59 D60 1 -0.02407 -0.02924 0.01777 0.01259 -0.00285 D61 D62 D63 D64 D65 1 -0.00803 0.00000 0.02552 -0.15636 -0.02552 D66 D67 D68 D69 D70 1 0.00000 -0.18189 0.15638 0.18189 0.00001 D71 D72 D73 D74 D75 1 0.02059 0.00830 0.03479 0.02250 -0.14116 D76 D77 D78 D79 D80 1 -0.15344 -0.02059 -0.00830 -0.03478 -0.02250 D81 D82 D83 D84 D85 1 0.14113 0.15342 -0.00001 0.00925 -0.00926 D86 D87 D88 D89 D90 1 -0.00001 0.05990 0.04910 -0.05991 -0.04910 Angle between quadratic step and forces= 69.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87023 -0.00002 0.00000 -0.00008 -0.00008 2.87016 R2 2.94574 -0.00001 0.00000 0.00001 0.00001 2.94575 R3 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03897 R4 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R5 4.27193 0.00000 0.00000 0.00022 0.00022 4.27216 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.58899 0.00001 0.00000 0.00001 0.00001 2.58899 R8 4.73645 0.00000 0.00000 0.00013 0.00013 4.73658 R9 2.87012 0.00000 0.00000 0.00003 0.00003 2.87016 R10 4.27224 0.00000 0.00000 -0.00009 -0.00009 4.27215 R11 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R12 2.58903 -0.00002 0.00000 -0.00003 -0.00003 2.58899 R13 4.73659 0.00000 0.00000 0.00000 0.00000 4.73658 R14 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R16 2.59493 -0.00003 0.00000 -0.00009 -0.00009 2.59484 R17 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R18 2.00941 -0.00002 0.00000 -0.00005 -0.00005 2.00937 R19 2.79949 0.00000 0.00000 0.00002 0.00002 2.79951 R20 2.00933 0.00001 0.00000 0.00003 0.00003 2.00937 R21 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R22 2.64106 -0.00001 0.00000 0.00000 0.00000 2.64107 R23 2.02794 0.00001 0.00000 0.00002 0.00002 2.02796 R24 2.63717 -0.00001 0.00000 -0.00002 -0.00002 2.63715 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R26 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R27 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 1.96508 -0.00001 0.00000 -0.00004 -0.00004 1.96504 A2 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A3 1.84973 0.00001 0.00000 0.00005 0.00005 1.84978 A4 1.94900 0.00000 0.00000 0.00003 0.00003 1.94903 A5 1.89413 0.00000 0.00000 -0.00005 -0.00005 1.89408 A6 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A7 1.72120 0.00000 0.00000 -0.00002 -0.00002 1.72118 A8 2.02434 -0.00001 0.00000 -0.00006 -0.00006 2.02428 A9 2.08743 0.00000 0.00000 0.00003 0.00003 2.08745 A10 2.14865 0.00000 0.00000 -0.00004 -0.00004 2.14861 A11 1.71390 0.00000 0.00000 -0.00003 -0.00003 1.71387 A12 1.64391 0.00000 0.00000 0.00002 0.00002 1.64393 A13 2.09539 0.00000 0.00000 0.00004 0.00004 2.09544 A14 1.43056 0.00000 0.00000 -0.00001 -0.00001 1.43055 A15 1.49928 0.00000 0.00000 0.00003 0.00003 1.49931 A16 1.72114 0.00000 0.00000 0.00004 0.00004 1.72118 A17 2.02427 0.00000 0.00000 0.00001 0.00001 2.02428 A18 2.08754 0.00000 0.00000 -0.00009 -0.00009 2.08745 A19 2.14856 0.00000 0.00000 0.00005 0.00005 2.14861 A20 1.71396 0.00000 0.00000 -0.00009 -0.00009 1.71387 A21 1.64385 0.00000 0.00000 0.00008 0.00008 1.64393 A22 2.09537 0.00000 0.00000 0.00007 0.00007 2.09544 A23 1.43062 0.00000 0.00000 -0.00006 -0.00006 1.43055 A24 1.49924 0.00000 0.00000 0.00006 0.00006 1.49931 A25 1.96501 0.00000 0.00000 0.00003 0.00003 1.96504 A26 1.94903 0.00000 0.00000 0.00000 0.00000 1.94903 A27 1.89412 0.00000 0.00000 -0.00004 -0.00004 1.89408 A28 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A29 1.84981 0.00000 0.00000 -0.00003 -0.00003 1.84978 A30 1.85448 0.00000 0.00000 0.00004 0.00004 1.85452 A31 1.87464 0.00000 0.00000 -0.00007 -0.00007 1.87457 A32 1.68123 0.00000 0.00000 -0.00007 -0.00007 1.68117 A33 1.88505 0.00000 0.00000 0.00002 0.00002 1.88507 A34 2.20947 0.00000 0.00000 0.00004 0.00004 2.20951 A35 2.08968 0.00000 0.00000 0.00001 0.00001 2.08969 A36 1.87450 0.00000 0.00000 0.00007 0.00007 1.87457 A37 1.68117 0.00000 0.00000 0.00000 0.00000 1.68117 A38 1.88506 0.00000 0.00000 0.00000 0.00000 1.88507 A39 2.20958 -0.00001 0.00000 -0.00007 -0.00007 2.20951 A40 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 A41 2.09585 -0.00001 0.00000 -0.00002 -0.00002 2.09583 A42 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A43 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A44 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A45 2.09585 0.00000 0.00000 -0.00001 -0.00001 2.09583 A46 2.08348 0.00000 0.00000 0.00004 0.00004 2.08352 A47 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A48 2.28818 0.00000 0.00000 -0.00001 -0.00001 2.28816 A49 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A50 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A51 2.28816 0.00000 0.00000 0.00001 0.00001 2.28816 A52 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A53 1.92330 -0.00001 0.00000 -0.00001 -0.00001 1.92328 D1 -1.16931 0.00000 0.00000 -0.00007 -0.00007 -1.16939 D2 -2.97664 0.00000 0.00000 -0.00001 -0.00001 -2.97665 D3 0.57339 0.00000 0.00000 -0.00006 -0.00006 0.57334 D4 -1.27323 0.00000 0.00000 -0.00009 -0.00009 -1.27332 D5 1.03588 0.00000 0.00000 -0.00006 -0.00006 1.03583 D6 -0.77144 0.00000 0.00000 0.00000 0.00000 -0.77144 D7 2.77859 0.00000 0.00000 -0.00004 -0.00004 2.77855 D8 0.93196 0.00000 0.00000 -0.00007 -0.00007 0.93189 D9 3.04569 0.00000 0.00000 -0.00002 -0.00002 3.04567 D10 1.23836 0.00000 0.00000 0.00004 0.00004 1.23840 D11 -1.49479 0.00000 0.00000 -0.00001 -0.00001 -1.49480 D12 2.94177 0.00000 0.00000 -0.00004 -0.00004 2.94173 D13 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D14 2.20257 0.00000 0.00000 0.00017 0.00017 2.20275 D15 -2.04217 0.00000 0.00000 0.00019 0.00019 -2.04198 D16 -2.20288 0.00000 0.00000 0.00014 0.00014 -2.20275 D17 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D18 2.03828 0.00000 0.00000 0.00019 0.00019 2.03846 D19 2.04183 0.00000 0.00000 0.00015 0.00015 2.04198 D20 -2.03864 0.00000 0.00000 0.00018 0.00018 -2.03846 D21 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D22 1.09880 0.00000 0.00000 0.00003 0.00003 1.09883 D23 -0.84101 0.00000 0.00000 0.00005 0.00005 -0.84096 D24 -3.12479 0.00000 0.00000 -0.00004 -0.00004 -3.12483 D25 1.21859 0.00000 0.00000 -0.00002 -0.00002 1.21857 D26 -1.00954 0.00000 0.00000 0.00000 0.00000 -1.00954 D27 -2.94935 0.00000 0.00000 0.00002 0.00002 -2.94933 D28 -0.60963 0.00000 0.00000 0.00000 0.00000 -0.60964 D29 2.78131 -0.00001 0.00000 -0.00008 -0.00008 2.78123 D30 1.17724 0.00000 0.00000 -0.00001 -0.00001 1.17723 D31 -1.71501 0.00000 0.00000 -0.00008 -0.00008 -1.71510 D32 2.95715 0.00000 0.00000 -0.00003 -0.00003 2.95712 D33 0.06490 0.00000 0.00000 -0.00010 -0.00010 0.06480 D34 1.59115 0.00000 0.00000 -0.00003 -0.00003 1.59112 D35 -1.30110 0.00000 0.00000 -0.00010 -0.00010 -1.30121 D36 1.16947 0.00000 0.00000 -0.00009 -0.00009 1.16939 D37 -1.03571 0.00000 0.00000 -0.00011 -0.00011 -1.03583 D38 -3.04552 0.00000 0.00000 -0.00014 -0.00014 -3.04567 D39 2.97682 0.00000 0.00000 -0.00017 -0.00017 2.97665 D40 0.77164 0.00000 0.00000 -0.00020 -0.00020 0.77144 D41 -1.23818 0.00000 0.00000 -0.00022 -0.00022 -1.23840 D42 -0.57315 0.00000 0.00000 -0.00018 -0.00018 -0.57333 D43 -2.77834 0.00000 0.00000 -0.00021 -0.00021 -2.77855 D44 1.49503 0.00000 0.00000 -0.00024 -0.00024 1.49480 D45 1.27344 0.00000 0.00000 -0.00012 -0.00012 1.27332 D46 -0.93174 0.00000 0.00000 -0.00015 -0.00015 -0.93189 D47 -2.94156 0.00000 0.00000 -0.00018 -0.00018 -2.94173 D48 -1.09887 0.00000 0.00000 0.00003 0.00003 -1.09883 D49 0.84091 0.00000 0.00000 0.00005 0.00005 0.84096 D50 3.12479 0.00000 0.00000 0.00004 0.00004 3.12483 D51 -1.21862 0.00000 0.00000 0.00005 0.00005 -1.21857 D52 1.00957 0.00000 0.00000 -0.00003 -0.00003 1.00954 D53 2.94935 0.00000 0.00000 -0.00002 -0.00002 2.94933 D54 -2.78136 0.00000 0.00000 0.00013 0.00013 -2.78123 D55 0.60951 0.00000 0.00000 0.00013 0.00013 0.60964 D56 1.71504 0.00000 0.00000 0.00006 0.00006 1.71510 D57 -1.17729 0.00001 0.00000 0.00006 0.00006 -1.17723 D58 -0.06490 0.00000 0.00000 0.00010 0.00010 -0.06480 D59 -2.95723 0.00000 0.00000 0.00010 0.00010 -2.95712 D60 1.30115 0.00000 0.00000 0.00005 0.00005 1.30121 D61 -1.59117 0.00000 0.00000 0.00005 0.00005 -1.59112 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -1.79596 0.00000 0.00000 -0.00001 -0.00001 -1.79597 D64 1.81710 0.00000 0.00000 0.00009 0.00009 1.81718 D65 1.79604 0.00000 0.00000 -0.00008 -0.00008 1.79596 D66 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D67 -2.67003 0.00000 0.00000 -0.00001 -0.00001 -2.67004 D68 -1.81727 0.00000 0.00000 0.00009 0.00009 -1.81718 D69 2.66997 0.00000 0.00000 0.00006 0.00006 2.67004 D70 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D71 1.86053 0.00000 0.00000 0.00002 0.00002 1.86056 D72 -1.26085 0.00000 0.00000 0.00000 0.00000 -1.26085 D73 -0.07057 0.00000 0.00000 0.00012 0.00012 -0.07046 D74 3.09123 0.00000 0.00000 0.00010 0.00010 3.09132 D75 -2.77855 0.00000 0.00000 -0.00005 -0.00005 -2.77860 D76 0.38325 0.00000 0.00000 -0.00007 -0.00007 0.38318 D77 -1.86054 0.00000 0.00000 -0.00002 -0.00002 -1.86056 D78 1.26081 0.00000 0.00000 0.00004 0.00004 1.26085 D79 0.07040 0.00000 0.00000 0.00005 0.00005 0.07046 D80 -3.09144 0.00000 0.00000 0.00012 0.00012 -3.09132 D81 2.77866 0.00000 0.00000 -0.00006 -0.00006 2.77860 D82 -0.38318 0.00000 0.00000 0.00000 0.00000 -0.38318 D83 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D84 2.89411 0.00000 0.00000 0.00000 0.00000 2.89411 D85 -2.89404 0.00000 0.00000 -0.00006 -0.00006 -2.89411 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.11730 0.00000 0.00000 0.00002 0.00002 -0.11728 D88 3.04233 0.00000 0.00000 -0.00003 -0.00003 3.04229 D89 0.11736 0.00000 0.00000 -0.00008 -0.00008 0.11728 D90 -3.04223 0.00000 0.00000 -0.00006 -0.00006 -3.04229 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.088633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5588 -DE/DX = 0.0 ! ! R3 R(1,5) 1.079 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2606 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,15) 1.37 -DE/DX = 0.0 ! ! R8 R(2,22) 2.5064 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R10 R(3,10) 2.2608 -DE/DX = 0.0 ! ! R11 R(3,11) 1.074 -DE/DX = 0.0 ! ! R12 R(3,13) 1.3701 -DE/DX = 0.0 ! ! R13 R(3,23) 2.5065 -DE/DX = 0.0 ! ! R14 R(4,7) 1.079 -DE/DX = 0.0 ! ! R15 R(4,8) 1.0848 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3732 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4814 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0633 -DE/DX = 0.0 ! ! R19 R(10,17) 1.4814 -DE/DX = 0.0 ! ! R20 R(10,23) 1.0633 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0731 -DE/DX = 0.0 ! ! R22 R(13,15) 1.3976 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0731 -DE/DX = 0.0 ! ! R24 R(17,19) 1.3955 -DE/DX = 0.0 ! ! R25 R(17,20) 1.1912 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3955 -DE/DX = 0.0 ! ! R27 R(18,21) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.5905 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.4078 -DE/DX = 0.0 ! ! A3 A(2,1,6) 105.982 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6694 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.5254 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2558 -DE/DX = 0.0 ! ! A7 A(1,2,9) 98.6173 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.9862 -DE/DX = 0.0 ! ! A9 A(1,2,15) 119.6007 -DE/DX = 0.0 ! ! A10 A(1,2,22) 123.1087 -DE/DX = 0.0 ! ! A11 A(9,2,12) 98.1991 -DE/DX = 0.0 ! ! A12 A(9,2,15) 94.189 -DE/DX = 0.0 ! ! A13 A(12,2,15) 120.0572 -DE/DX = 0.0 ! ! A14 A(12,2,22) 81.9651 -DE/DX = 0.0 ! ! A15 A(15,2,22) 85.9022 -DE/DX = 0.0 ! ! A16 A(4,3,10) 98.6142 -DE/DX = 0.0 ! ! A17 A(4,3,11) 115.9824 -DE/DX = 0.0 ! ! A18 A(4,3,13) 119.6073 -DE/DX = 0.0 ! ! A19 A(4,3,23) 123.1032 -DE/DX = 0.0 ! ! A20 A(10,3,11) 98.2024 -DE/DX = 0.0 ! ! A21 A(10,3,13) 94.1856 -DE/DX = 0.0 ! ! A22 A(11,3,13) 120.0557 -DE/DX = 0.0 ! ! A23 A(11,3,23) 81.9684 -DE/DX = 0.0 ! ! A24 A(13,3,23) 85.9003 -DE/DX = 0.0 ! ! A25 A(1,4,3) 112.5869 -DE/DX = 0.0 ! ! A26 A(1,4,7) 111.6711 -DE/DX = 0.0 ! ! A27 A(1,4,8) 108.525 -DE/DX = 0.0 ! ! A28 A(3,4,7) 111.4078 -DE/DX = 0.0 ! ! A29 A(3,4,8) 105.9864 -DE/DX = 0.0 ! ! A30 A(7,4,8) 106.2538 -DE/DX = 0.0 ! ! A31 A(2,9,10) 107.4089 -DE/DX = 0.0 ! ! A32 A(2,9,18) 96.3276 -DE/DX = 0.0 ! ! A33 A(10,9,18) 108.0052 -DE/DX = 0.0 ! ! A34 A(10,9,22) 126.5933 -DE/DX = 0.0 ! ! A35 A(18,9,22) 119.7298 -DE/DX = 0.0 ! ! A36 A(3,10,9) 107.401 -DE/DX = 0.0 ! ! A37 A(3,10,17) 96.324 -DE/DX = 0.0 ! ! A38 A(9,10,17) 108.0063 -DE/DX = 0.0 ! ! A39 A(9,10,23) 126.5997 -DE/DX = 0.0 ! ! A40 A(17,10,23) 119.7294 -DE/DX = 0.0 ! ! A41 A(3,13,14) 120.0834 -DE/DX = 0.0 ! ! A42 A(3,13,15) 118.9904 -DE/DX = 0.0 ! ! A43 A(14,13,15) 119.3761 -DE/DX = 0.0 ! ! A44 A(2,15,13) 118.9913 -DE/DX = 0.0 ! ! A45 A(2,15,16) 120.0833 -DE/DX = 0.0 ! ! A46 A(13,15,16) 119.3744 -DE/DX = 0.0 ! ! A47 A(10,17,19) 106.6686 -DE/DX = 0.0 ! ! A48 A(10,17,20) 131.1028 -DE/DX = 0.0 ! ! A49 A(19,17,20) 122.2185 -DE/DX = 0.0 ! ! A50 A(9,18,19) 106.6688 -DE/DX = 0.0 ! ! A51 A(9,18,21) 131.1016 -DE/DX = 0.0 ! ! A52 A(19,18,21) 122.2195 -DE/DX = 0.0 ! ! A53 A(17,19,18) 110.1967 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -66.9967 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.5489 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 32.8529 -DE/DX = 0.0 ! ! D4 D(4,1,2,22) -72.9509 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 59.3518 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -44.2005 -DE/DX = 0.0 ! ! D7 D(5,1,2,15) 159.2013 -DE/DX = 0.0 ! ! D8 D(5,1,2,22) 53.3975 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) 174.5053 -DE/DX = 0.0 ! ! D10 D(6,1,2,12) 70.9531 -DE/DX = 0.0 ! ! D11 D(6,1,2,15) -85.6451 -DE/DX = 0.0 ! ! D12 D(6,1,2,22) 168.5511 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) -0.0082 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 126.1981 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -117.0076 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -126.216 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) -0.0096 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.7847 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 116.988 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.8057 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) -0.0113 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 62.9567 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) -48.1863 -DE/DX = 0.0 ! ! D24 D(12,2,9,10) -179.037 -DE/DX = 0.0 ! ! D25 D(12,2,9,18) 69.82 -DE/DX = 0.0 ! ! D26 D(15,2,9,10) -57.8424 -DE/DX = 0.0 ! ! D27 D(15,2,9,18) -168.9854 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -34.9293 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 159.3571 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 67.4507 -DE/DX = 0.0 ! ! D31 D(9,2,15,16) -98.2629 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 169.4321 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) 3.7185 -DE/DX = 0.0 ! ! D34 D(22,2,15,13) 91.166 -DE/DX = 0.0 ! ! D35 D(22,2,15,16) -74.5476 -DE/DX = 0.0 ! ! D36 D(10,3,4,1) 67.006 -DE/DX = 0.0 ! ! D37 D(10,3,4,7) -59.342 -DE/DX = 0.0 ! ! D38 D(10,3,4,8) -174.4957 -DE/DX = 0.0 ! ! D39 D(11,3,4,1) 170.5594 -DE/DX = 0.0 ! ! D40 D(11,3,4,7) 44.2115 -DE/DX = 0.0 ! ! D41 D(11,3,4,8) -70.9423 -DE/DX = 0.0 ! ! D42 D(13,3,4,1) -32.8394 -DE/DX = 0.0 ! ! D43 D(13,3,4,7) -159.1873 -DE/DX = 0.0 ! ! D44 D(13,3,4,8) 85.659 -DE/DX = 0.0 ! ! D45 D(23,3,4,1) 72.9629 -DE/DX = 0.0 ! ! D46 D(23,3,4,7) -53.385 -DE/DX = 0.0 ! ! D47 D(23,3,4,8) -168.5387 -DE/DX = 0.0 ! ! D48 D(4,3,10,9) -62.9603 -DE/DX = 0.0 ! ! D49 D(4,3,10,17) 48.1805 -DE/DX = 0.0 ! ! D50 D(11,3,10,9) 179.0372 -DE/DX = 0.0 ! ! D51 D(11,3,10,17) -69.8219 -DE/DX = 0.0 ! ! D52 D(13,3,10,9) 57.8443 -DE/DX = 0.0 ! ! D53 D(13,3,10,17) 168.9852 -DE/DX = 0.0 ! ! D54 D(4,3,13,14) -159.36 -DE/DX = 0.0 ! ! D55 D(4,3,13,15) 34.9221 -DE/DX = 0.0 ! ! D56 D(10,3,13,14) 98.2644 -DE/DX = 0.0 ! ! D57 D(10,3,13,15) -67.4535 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -3.7187 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) -169.4366 -DE/DX = 0.0 ! ! D60 D(23,3,13,14) 74.5505 -DE/DX = 0.0 ! ! D61 D(23,3,13,15) -91.1674 -DE/DX = 0.0 ! ! D62 D(2,9,10,3) -0.0009 -DE/DX = 0.0 ! ! D63 D(2,9,10,17) -102.9007 -DE/DX = 0.0 ! ! D64 D(2,9,10,23) 104.112 -DE/DX = 0.0 ! ! D65 D(18,9,10,3) 102.9057 -DE/DX = 0.0 ! ! D66 D(18,9,10,17) 0.0059 -DE/DX = 0.0 ! ! D67 D(18,9,10,23) -152.9814 -DE/DX = 0.0 ! ! D68 D(22,9,10,3) -104.122 -DE/DX = 0.0 ! ! D69 D(22,9,10,17) 152.9782 -DE/DX = 0.0 ! ! D70 D(22,9,10,23) -0.0091 -DE/DX = 0.0 ! ! D71 D(2,9,18,19) 106.6008 -DE/DX = 0.0 ! ! D72 D(2,9,18,21) -72.2416 -DE/DX = 0.0 ! ! D73 D(10,9,18,19) -4.0435 -DE/DX = 0.0 ! ! D74 D(10,9,18,21) 177.1142 -DE/DX = 0.0 ! ! D75 D(22,9,18,19) -159.1993 -DE/DX = 0.0 ! ! D76 D(22,9,18,21) 21.9584 -DE/DX = 0.0 ! ! D77 D(3,10,17,19) -106.6009 -DE/DX = 0.0 ! ! D78 D(3,10,17,20) 72.239 -DE/DX = 0.0 ! ! D79 D(9,10,17,19) 4.0337 -DE/DX = 0.0 ! ! D80 D(9,10,17,20) -177.1263 -DE/DX = 0.0 ! ! D81 D(23,10,17,19) 159.2055 -DE/DX = 0.0 ! ! D82 D(23,10,17,20) -21.9546 -DE/DX = 0.0 ! ! D83 D(3,13,15,2) 0.0038 -DE/DX = 0.0 ! ! D84 D(3,13,15,16) 165.8201 -DE/DX = 0.0 ! ! D85 D(14,13,15,2) -165.8165 -DE/DX = 0.0 ! ! D86 D(14,13,15,16) -0.0002 -DE/DX = 0.0 ! ! D87 D(10,17,19,18) -6.7208 -DE/DX = 0.0 ! ! D88 D(20,17,19,18) 174.3124 -DE/DX = 0.0 ! ! D89 D(9,18,19,17) 6.7243 -DE/DX = 0.0 ! ! D90 D(21,18,19,17) -174.3068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-135-05\Freq\RHF\3-21G\C10H10O3\CONDOR_JOB\25-Feb-2009\0\\# N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq\\Endo Opt 4\\0,1\C,0.0270142164,-0.6416339339,0.2458196707\C,-0.1442740406,0.182 1134905,1.5103511476\C,2.4427540852,0.1008121005,0.6561085552\C,1.5065 872506,-0.6882201315,-0.2426614035\H,-0.3855851861,-1.6318263684,0.361 9256537\H,-0.5714834985,-0.1504524372,-0.5139655351\H,1.8503881516,-1. 7022135808,-0.376103169\H,1.5623229229,-0.2178176796,-1.2185447714\C,0 .9977414591,-1.1475050254,2.9380308596\C,2.3011249239,-1.1885273809,2. 5077665915\H,3.4924955617,-0.0208591581,0.4645985635\H,-1.1067497203,0 .1236499201,1.9832759131\C,1.9862206713,1.2292294642,1.2848352757\H,2. 6813233557,1.9655446917,1.6402419053\C,0.6596849679,1.2709194204,1.722 8146006\H,0.3555057636,2.0386458059,2.4081610616\C,2.5163112916,-2.483 7121353,1.8216028013\C,0.3436561686,-2.4154061525,2.5389551289\O,1.280 7138294,-3.1317841155,1.7931720675\O,3.4947511517,-2.9604093732,1.3375 605053\O,-0.7557914147,-2.8267969978,2.7410822381\H,0.6206372929,-0.59 75292321,3.7662831164\H,3.1273727792,-0.6763857471,2.9386010099\\Versi on=EM64L-G03RevE.01\State=1-A\HF=-605.6035912\RMSD=1.110e-09\RMSF=1.04 2e-05\ZeroPoint=0.1954517\Thermal=0.2049116\Dipole=0.1249777,2.3271988 ,0.1568148\DipoleDeriv=-0.0190523,-0.039308,0.0502869,0.0467025,0.1480 033,-0.0487644,0.034124,-0.086676,0.0182817,0.1754562,-0.0352639,0.035 0368,0.2435336,-0.4148046,0.2848228,0.1420528,0.0483233,0.0602817,0.05 01471,0.0305799,-0.0065787,-0.0548244,-0.4071397,0.3858026,-0.1320776, 0.0363757,0.1783543,-0.0504508,-0.0088991,-0.0029499,-0.0550942,0.1501 953,-0.0131517,0.009431,-0.0956447,0.0473303,0.0419633,-0.0345547,0.01 62468,-0.0784575,-0.0284713,-0.0258953,0.0401067,0.035702,0.0726012,0. 0239182,0.0315353,-0.0482163,0.0377061,0.0316079,0.0404771,-0.1213896, 0.0219242,-0.0307517,0.0311604,0.0459016,0.0136966,0.0440795,-0.034824 3,-0.0661427,-0.0058039,0.0107221,0.089806,0.0844586,-0.0158977,-0.034 6909,-0.0084678,0.0345407,0.0546254,0.0371872,0.031975,-0.0941984,-0.0 301526,-0.6510224,0.3265621,-0.3840093,-0.2201368,0.0475551,-0.0404845 ,-0.034973,-0.0201817,-0.1163559,0.4917009,-0.2399468,0.3331716,-0.278 8717,-0.1702534,0.1167323,-0.4161577,0.124139,-0.0376716,-0.0102521,0. 0128554,-0.0137812,0.0929394,-0.0352893,0.0242159,-0.0352918,0.0593451 ,-0.0218562,-0.0054759,0.0446969,-0.0028414,0.0924558,-0.040099,0.0334 286,-0.0373565,0.0440868,0.0963923,-0.1987808,0.2318054,0.0619809,0.11 23864,-0.0509128,0.2386898,0.3341789,-0.4916954,0.0126599,-0.101295,-0 .001919,-0.0547376,0.0325427,-0.0735568,-0.0572035,-0.1299546,0.130614 9,-0.3202464,0.3768502,-0.353044,-0.0619295,0.0986092,0.0127465,-0.342 9244,0.1667546,-0.0611309,0.0828995,0.0016522,0.0320937,-0.0011684,0.0 27552,-0.0930606,0.0832203,-0.1691146,0.0653597,1.6422816,-0.2523633,- 0.2599175,-0.2612471,1.4817918,-0.0413031,-0.4538215,0.5334339,0.54283 14,1.6329692,0.5019501,-0.5389977,0.1707903,1.4443085,-0.1749413,-0.31 27061,0.2798911,0.5894649,-1.2568732,-0.0481701,0.2742544,-0.0142376,- 0.8443108,-0.0908747,0.2709667,-0.1933241,-0.5068245,-1.0475023,0.3353 973,0.1108946,0.3348835,-0.7947457,-0.0543176,0.3233803,-0.2801071,-0. 4544094,-1.085605,-0.4133616,0.3432131,-0.2826362,-0.7517238,0.1426474 ,0.1183701,-0.0259902,-0.4592754,0.0627991,-0.0126147,0.0337605,0.0283 322,0.0135189,-0.0055172,-0.0216629,0.0072125,0.0413889,0.0486608,0.01 16918,-0.0391425,-0.0277479,0.0145766,0.0154029,0.0161683,-0.001903,0. 0545814\Polar=107.6749148,-1.3453705,103.1499368,-11.0956846,-3.285538 4,78.0927146\PolarDeriv=-1.6513153,0.1624125,1.0366191,2.7283528,-0.36 36534,0.9125556,-0.0724444,1.0652936,1.8787953,-0.984628,-0.4286216,-0 .9165321,3.453297,-0.4254403,-1.3254348,2.1952466,-0.7666449,0.9384515 ,-3.1651385,1.40237,-1.6894313,-3.3414755,0.0008671,-0.5054176,-0.5189 354,7.6066525,-10.1328208,-4.5714902,10.8540997,-7.4608864,-5.630553,- 3.0390374,1.3549393,-0.5447226,-0.5820686,0.8713409,-2.1140144,2.37808 23,1.2799054,-0.0830262,-1.2614999,2.0772126,1.4882155,-0.4350472,-9.7 149239,-1.1594888,13.3998867,-10.0822507,-1.5749095,1.1839155,0.079507 6,3.8796032,-1.880337,-4.1018199,2.996294,-0.1362944,-1.5247651,-1.465 3865,-0.2290057,0.1657127,0.2480872,-1.0299482,2.0911082,-0.0228051,0. 2302933,-1.4909881,-1.6632642,-0.2349775,-0.4820575,-1.2568196,-0.6519 105,4.7750076,-1.8994069,-1.8340039,-0.8542116,-0.7857642,-0.2903371,- 0.4140237,-1.2410571,-2.29729,-3.7573864,-0.1732356,-0.8538586,-0.2734 778,-0.4358884,-0.2586138,0.3069508,-0.9487618,-1.3411047,0.3111623,-4 .3128702,0.9868611,-0.72871,-3.5092708,0.5833948,-2.1578643,1.0743908, -1.767589,1.5373286,1.079337,-1.7617659,1.5692449,-2.7786894,0.9577813 ,-0.3303245,-3.8361158,1.4977302,-5.4817841,0.7443095,-1.3293708,0.813 3034,-0.3093323,0.2332951,0.7918785,-0.628612,1.2460604,-4.0343424,0.4 101576,-2.0709386,-0.78228,0.2670804,0.2647356,-0.2880991,0.9518839,-1 .822668,-1.61731,0.1763156,0.4348263,0.4290359,-1.7568791,0.1648204,0. 2935866,0.2499757,0.4106472,1.3648812,-0.102331,-2.4193594,2.3099012,- 0.1919404,-0.180572,-0.6330419,1.1955433,1.852138,-10.4419195,-4.93186 63,4.9120737,-15.4771498,-2.9367221,16.4051874,-11.2978102,-2.448122,- 8.4472999,-4.0337954,5.7790055,1.8212243,-1.394953,0.4416438,5.0523424 ,0.4089806,-2.5018807,-1.4501203,1.5680182,4.2233444,-6.6606574,12.755 031,1.8887688,-12.2043134,9.4398939,-6.9543495,8.3670716,-5.9616433,-1 .626093,-2.4319261,3.1970704,0.0359622,-1.1283725,-8.2792517,0.3868278 ,11.1220236,-8.511532,8.4470554,0.5606881,-0.1105688,-2.0936265,0.1454 84,0.4837657,-0.1029078,1.3075261,-0.1506339,0.017519,-0.3686143,-0.77 98858,-1.2508311,-0.239105,0.1588372,1.728639,-0.1479262,-0.7305457,-7 .6932699,0.7715889,0.0936419,2.3547571,-0.6383084,-0.614948,-0.0236968 ,-1.3064773,0.0073148,-0.4506847,0.5314263,-0.4813986,2.3360742,-0.276 8514,0.0907256,-2.0916933,0.1926454,1.3746549,0.6855327,1.1444564,-4.0 331885,-3.0967788,10.8698768,-9.54837,-0.7404374,-1.0836885,9.7489829, -0.1039071,-10.0440384,7.4556659,-0.4287937,-3.0610925,-0.1822051,0.12 09018,-4.5250813,6.6744016,3.4730579,3.8598986,3.5014954,0.7277862,0.9 77559,0.0812371,1.8750701,3.3236113,6.0523219,0.3458385,0.9251878,0.59 47451,1.0238567,1.452584,2.2016573,1.4676224,2.0909218,0.1859841,0.743 081,-4.6250719,3.7927004,4.867094,-11.4639381,10.343646,1.7103763,-4.2 83024,9.7192749,3.2731369,-8.3696964,4.1695207,1.9046698,2.953251,-3.0 282866,0.2718371,1.3817989,-1.9898269,-1.3809309,1.9748332,-1.4080629, 0.8545575,-0.8381787,-0.3559221,0.9498505,-1.9719715,6.5446214,-0.6009 169,2.7911875,1.3483829,0.2233159,-1.2233303,4.0326174,-1.4994447,3.89 64563,2.5240388,-6.2270072,4.1049671,-4.0290606,2.0527214,0.2306035,-0 .0241031,5.6412106,-8.404177,10.4353343,-0.9754944,-0.5726784,1.501538 4,3.0332264,-3.9691762,8.1447173,-2.1430433,-2.8340149,4.5763439,8.871 2914,3.7464094,8.04174,-1.551993,-5.2261205,1.6950472,5.3690104,6.4168 684,9.1190598,-1.9998129,-5.2561182,2.1761641,0.7869035,-0.570664,3.94 69668,2.427321,-2.2491163,1.4782819,-0.2324904,0.9296163,-1.422323,-0. 1915455,-0.7103051,-0.379501,-0.6406233,-0.8126628,-6.2299461,0.212999 1,-1.8186242,0.1226842,-0.6521253,-0.749253,-3.4798781,-0.2662988,-0.7 872371,-1.3811493,13.2654046,-7.5002222,7.6315278,-2.2547479,-0.868806 4,1.5474207,-4.1715073,7.2279623,-9.1054286,0.7628791,-0.7463799,-1.11 61849,-2.4557619,2.3826613,-5.0265609,3.986915,-0.6523345,-4.0290326,- 13.9922138,-5.8285734,-8.7615391,3.2886512,4.8254903,-2.9027538,-3.727 5373,-6.1340649,-7.7515421,1.2994678,3.4510016,-1.4007377,1.4560856,1. 4107131,0.4187694,-4.6613324,-2.12698,2.4978354,-1.12382,-0.2004579,-0 .2482573,1.9591947,-0.4263248,-1.3947531,0.618939,0.2951396,1.2193158, -1.2657735,1.6926644,1.7127393,0.6286503,-1.3316569,1.2331314,-1.14166 73,0.4894487,7.1409489,5.0986574,0.7455679,0.9122676,2.6546646,0.08421 3,1.7635101,2.045104,0.7064074,1.1541237,0.8563206,1.4456483,0.0219179 ,1.4719909,1.0301588,0.6773395,2.2794391,-0.7056187,3.3684499\HyperPol ar=15.4503274,35.5958891,55.8128963,-204.0053367,12.9817817,-39.308828 4,197.3456022,15.5333803,-89.8362934,77.0949883\PG=C01 [X(C10H10O3)]\N Imag=1\\0.52883489,0.03831612,0.65331029,0.04564767,-0.05112324,0.5282 6866,-0.10479498,-0.00075484,0.01757881,0.71758041,-0.01008303,-0.1119 9363,-0.06226672,0.22315384,0.45101247,0.01606256,-0.05092168,-0.14823 084,-0.14907171,0.18870567,0.40540738,-0.02965680,-0.01885579,-0.02122 312,-0.00470675,0.00907043,0.00281133,0.74092069,-0.00782759,0.0089390 9,0.00210479,-0.00046257,-0.07751623,0.02143612,-0.08480788,0.47034752 ,0.00034283,0.01011822,0.01353694,-0.00590770,0.01855740,-0.01092207,- 0.08829821,0.28825430,0.36277075,-0.14903398,-0.00030966,0.01562960,-0 .00265603,0.00843119,0.01256004,-0.13958554,-0.02797369,-0.02671179,0. 47859549,0.00060919,-0.09256262,-0.00557836,0.02245728,0.00710132,-0.0 0418601,-0.02874771,-0.11054970,-0.04000525,-0.05156058,0.65900967,0.0 2748865,-0.00565309,-0.09031219,0.03383893,-0.00527425,-0.01161612,-0. 02904085,-0.05455942,-0.11495706,-0.01350882,-0.01905273,0.57287079,-0 .10017389,-0.10013473,0.01492389,0.00105030,0.00319062,-0.00428910,-0. 00370986,0.00032104,0.00283961,-0.01267827,-0.03123114,0.00396603,0.10 676629,-0.10180111,-0.30948453,0.02998700,-0.00741867,-0.01552498,0.00 198679,0.00074832,0.00111783,-0.00068345,0.00344022,0.00540763,0.00020 021,0.10659982,0.33780027,0.01490868,0.03656749,-0.06355454,-0.0163786 3,-0.03432288,0.00342821,0.00013675,0.00106609,-0.00127095,0.00475483, 0.00846500,-0.00258565,-0.01477519,-0.03669055,0.07522086,-0.13463602, 0.06873913,-0.10565079,0.00346942,-0.00165448,0.00207167,-0.00295147,0 .00179555,0.00320165,-0.02663261,0.01575086,-0.02173078,0.00833174,-0. 00593763,0.01061670,0.15383529,0.06989798,-0.11855283,0.09128857,-0.01 308390,0.00637283,-0.01904278,-0.00050536,-0.00031662,-0.00026361,-0.0 0150051,-0.00063141,0.00123385,0.02059660,-0.01746930,0.02812487,-0.07 677239,0.12723159,-0.11080141,0.09371077,-0.19412062,-0.01924767,0.007 08598,-0.03119761,0.00158735,-0.00219628,-0.00085698,0.01210795,-0.005 50906,0.00830603,-0.00195271,0.00329564,-0.00288208,0.11154353,-0.0982 3849,0.21943007,-0.01165333,0.03116451,0.00348620,-0.00428383,0.000674 03,-0.00063385,0.01080031,-0.02454137,-0.00160144,-0.09070307,0.089988 62,0.00939760,0.00194448,0.00021132,0.00015356,-0.00386775,0.00036406, 0.00146220,0.09828042,-0.00162755,0.00360294,0.00187603,-0.00066069,0. 00115160,-0.00010353,0.00581110,-0.01508591,-0.00256679,0.08741286,-0. 32144090,-0.03236175,-0.00013215,0.00172355,0.00019262,-0.00030957,0.0 0044553,-0.00052438,-0.09403634,0.35044923,0.00252563,-0.01207465,-0.0 0180455,0.00215477,0.00089236,-0.00072797,0.00859946,-0.02605622,-0.00 676400,0.00981800,-0.02609360,-0.06107781,-0.00067972,0.00010538,0.001 21954,0.00100691,-0.00030038,-0.00022572,-0.00708342,0.02934209,0.0710 7511,-0.01038702,-0.01470998,0.03526907,-0.00463001,-0.00251610,-0.000 48014,-0.00032847,0.00544106,-0.02613365,-0.05245312,-0.00299251,0.006 91142,-0.00377106,0.00020498,0.00160342,0.00200264,-0.00031153,0.00153 195,0.00054180,0.00550309,-0.01101647,0.07090476,0.00252220,0.00018377 ,-0.00205686,0.00051432,-0.00021194,-0.00046727,-0.00051648,0.00575662 ,-0.02227232,-0.00526687,-0.11396705,0.11167664,-0.00021081,0.00044676 ,-0.00013026,-0.00010103,0.00224799,-0.00073197,-0.00081283,-0.0171430 3,0.03595972,0.00616332,0.12204764,0.00142687,0.00471520,-0.00875585,0 .00106526,-0.00073897,0.00071458,-0.00315474,0.00427178,-0.02678097,0. 01216798,0.11263836,-0.28088410,0.00112471,-0.00068459,-0.00032243,-0. 00093169,-0.00058487,0.00288098,-0.00037222,-0.00044565,0.00457923,-0. 00813524,-0.12096041,0.30754013,-0.00340308,0.00767278,-0.00918696,-0. 00116220,-0.09058112,0.03782638,0.00637325,-0.08765189,0.03431620,-0.0 0226948,0.00747519,-0.00825830,0.00007138,0.00097190,0.00212394,0.0003 0360,-0.00027715,-0.00153038,0.00098962,0.00095533,0.00142431,-0.00115 947,-0.00032893,-0.00182644,0.61588618,0.00176250,-0.00513203,0.005130 13,-0.01218670,0.04903112,-0.02926457,-0.00290530,0.01616686,-0.006257 52,0.00000390,-0.00090678,0.00044673,-0.00054273,-0.00102887,-0.001214 28,-0.00028655,0.00024992,0.00078185,-0.00013529,-0.00004538,0.0001044 6,-0.00004658,-0.00036194,0.00016317,0.03729379,0.47361635,-0.00713179 ,0.00840995,-0.01301951,0.01305010,-0.04018707,0.00422846,0.00788647,- 0.01358763,-0.00031061,-0.00060235,0.00102748,0.00001273,0.00035631,0. 00084389,0.00097819,0.00076343,-0.00150701,-0.00284681,0.00031129,0.00 008244,0.00009237,-0.00006359,0.00036781,0.00011060,-0.27643645,0.2846 9279,0.50550903,0.00248007,-0.00546691,0.00631887,-0.01265170,0.063501 29,-0.02407742,-0.02102870,0.05240074,-0.01987433,0.00100107,-0.001517 06,-0.00088526,-0.00019038,-0.00073286,-0.00122167,0.00022918,0.000482 92,0.00175807,-0.00082700,-0.00030544,-0.00087669,-0.00044452,-0.00063 976,-0.00021109,-0.35981698,-0.03616634,0.12325923,0.85597445,0.000049 72,-0.00050505,-0.00007745,0.00024487,0.01132699,-0.00526390,-0.003626 07,0.04427429,-0.03006551,0.00124487,-0.00482986,0.00499586,0.00017750 ,-0.00000050,0.00009727,0.00010101,-0.00039350,-0.00001306,-0.00027914 ,-0.00099684,-0.00119712,0.00068653,0.00023170,0.00042668,0.04198342,- 0.10142117,-0.03259226,0.11880336,0.46828122,-0.00115273,0.00526773,-0 .00513496,0.00031480,-0.06305474,0.02354436,0.00276502,-0.08684599,0.0 2883786,-0.00264192,0.01125145,-0.01772053,-0.00009130,0.00066477,0.00 122714,0.00000418,0.00008338,-0.00124659,0.00103329,0.00125398,0.00184 212,-0.00262991,-0.00127212,-0.00207884,0.03303260,-0.00394983,-0.1472 5503,0.03930377,0.24539645,0.27086983,0.00044025,-0.00181038,-0.002772 15,0.00087159,-0.00114388,-0.00046508,-0.36390121,0.03662229,0.0536489 7,-0.01569284,0.00313244,0.00601949,-0.00070792,0.00019858,0.00011121, -0.00056779,0.00000743,0.00020364,0.00047147,-0.00053841,0.00015840,-0 .00003193,0.00040523,-0.00057880,-0.00089093,0.00079626,-0.00020829,0. 00061653,-0.00018286,-0.00113249,0.38260731,-0.00327367,-0.00082471,-0 .00169546,-0.00150124,-0.00046351,-0.00013543,0.02785899,-0.06334079,- 0.01773836,-0.01707199,0.00511387,0.00474077,-0.00090206,0.00006472,0. 00014389,-0.00001868,0.00013405,0.00005835,0.00050024,0.00037312,0.001 05743,0.00019498,0.00048449,-0.00014012,0.00171848,-0.00018122,0.00064 755,-0.00475743,-0.00249144,0.00322037,-0.03711544,0.06060926,0.000365 04,-0.00364433,-0.00446880,0.00157055,-0.00104372,-0.00100795,0.055474 53,-0.01921583,-0.06082559,-0.02387863,0.00024410,0.00732466,-0.000592 67,0.00022220,0.00016294,-0.00157962,0.00002179,0.00053052,0.00052764, -0.00001959,0.00038206,0.00086398,0.00058963,0.00026510,-0.00275201,0. 00040761,-0.00127046,0.00737504,0.00338137,-0.00441132,-0.05674177,0.0 2237901,0.06004678,0.00184152,-0.00221594,-0.00166462,-0.31189062,-0.0 2433543,0.13053884,-0.00024504,0.00028163,-0.00010396,-0.00010255,-0.0 0076989,-0.00060468,0.00014910,0.00043553,0.00009939,-0.00007371,0.000 07297,0.00081966,-0.00012337,-0.00001425,0.00011085,0.00048300,-0.0000 1594,-0.00016411,-0.00370791,0.00224881,0.00088535,0.00031138,-0.00044 149,-0.00092835,-0.00004234,0.00019129,-0.00019903,0.32641750,0.017251 50,0.00418529,-0.00652918,-0.01644526,-0.06008185,-0.00606563,0.001071 74,-0.00058725,-0.00098466,0.00150581,-0.00100712,-0.00333599,0.000234 41,0.00035080,0.00115029,-0.00021922,0.00050771,-0.00004676,0.00083651 ,0.00001612,-0.00043628,0.00006042,0.00013127,0.00003290,0.00567275,-0 .00289278,-0.00023979,-0.00099372,-0.00005837,0.00155374,0.00000613,-0 .00010266,0.00034114,0.02548687,0.05673097,0.02830046,0.00019007,-0.00 927595,0.12880180,-0.00193348,-0.11609472,-0.00218076,-0.00138609,0.00 023256,-0.00381895,-0.00384806,-0.00374451,-0.00034970,-0.00031004,0.0 0072685,-0.00057522,0.00074491,0.00028239,0.00083781,0.00024137,-0.000 37292,0.00161505,-0.00008212,-0.00051713,-0.00751634,0.00309308,0.0003 0808,0.00158203,0.00066793,-0.00259550,0.00008765,0.00027100,-0.000224 77,-0.13842754,0.00485210,0.12011675,-0.00507784,0.00942302,0.00117960 ,-0.04223099,-0.08576533,0.03080201,-0.16070104,0.01166951,0.07179727, 0.02012916,-0.01516160,-0.01912561,-0.00065732,0.00137084,0.00133319,0 .00037581,0.00036038,-0.00246496,-0.00235160,-0.00266317,-0.00447424,- 0.00288864,-0.00176816,-0.00281340,-0.06471196,0.02372677,-0.01686194, 0.03693747,0.03733142,-0.05832203,-0.00638199,0.03646618,0.01361377,0. 00040375,-0.00251711,-0.00115711,0.71309824,0.00786468,-0.00832370,0.0 0229897,-0.03429500,0.04795688,0.00129230,0.08182688,-0.28754223,-0.17 450247,0.00085106,-0.02454835,-0.00861637,0.00080085,-0.00012429,-0.00 025513,-0.00093206,0.00100720,0.00246883,-0.00313516,-0.00180452,-0.00 281001,0.00132804,0.00023627,0.00137176,0.04048140,-0.02453292,0.01187 383,-0.03044258,-0.03218892,0.04860022,-0.00234697,0.00305612,-0.00018 521,-0.00388709,-0.00416872,-0.00182372,0.09571926,0.66440860,0.001474 75,-0.00018471,0.00013463,0.00028250,0.04889995,-0.00108946,0.05240479 ,-0.11638174,-0.17238082,0.00334182,-0.02799693,-0.00656303,0.00013864 ,-0.00012593,-0.00008437,0.00022999,-0.00015139,0.00076058,-0.00428008 ,-0.00137035,-0.00080669,0.00086219,-0.00154619,0.00248449,0.04284790, -0.00420510,0.01033621,-0.02554056,-0.01455210,0.02784317,-0.00009250, -0.00851026,0.00214457,0.00284017,-0.00683855,0.00736805,-0.05663131,0 .25284399,0.35591928,0.00004305,0.00063571,-0.00013134,-0.00494433,0.0 0047158,0.00459333,0.01352872,0.01030700,0.00864977,-0.00121746,0.0016 4823,0.00159900,0.00003244,-0.00003260,-0.00000599,0.00001571,-0.00003 181,-0.00005158,0.00029870,0.00028273,0.00044359,0.00013966,0.00014524 ,0.00014024,-0.00142091,0.00074727,-0.00041611,0.00088401,0.00016314,- 0.00134305,0.00104428,0.00020261,-0.00084532,-0.00053684,-0.00161778,- 0.00001533,-0.19970893,-0.13376206,-0.06247381,0.20712243,0.00048642,- 0.00006213,0.00069019,0.00012382,0.00400558,-0.00419215,-0.02405454,-0 .01269076,-0.01525038,0.00446405,-0.00011591,-0.00210513,0.00004947,-0 .00004324,-0.00001540,-0.00002581,0.00000206,0.00001332,-0.00061227,-0 .00032911,-0.00080665,-0.00048246,-0.00048821,-0.00057717,0.00244559,0 .00001881,0.00055812,-0.00172537,-0.00109207,0.00161749,0.00053111,-0. 00086638,0.00283570,0.00016979,0.00019610,-0.00005675,-0.13071702,-0.2 0962060,-0.07671767,0.14739820,0.21527788,0.00042534,0.00039241,-0.000 96656,0.00350477,-0.00500929,0.00460286,-0.01197149,-0.01605513,0.0007 1966,0.00003128,-0.00775690,0.00428625,-0.00010603,0.00008005,0.000102 66,-0.00008992,-0.00003882,-0.00010608,-0.00102698,-0.00079647,-0.0010 0982,0.00095957,0.00102395,0.00076089,-0.00308103,0.00035809,-0.000736 15,0.00229237,0.00108443,-0.00224768,0.00001782,0.00370095,-0.00432548 ,0.00013716,0.00058647,-0.00004864,-0.06813956,-0.07812004,-0.08434213 ,0.06394550,0.09093449,0.07815044,0.01748664,-0.00688352,0.00051039,-0 .23854903,-0.08223383,-0.03687631,-0.03506741,0.10267935,-0.00309294,- 0.00522167,-0.00780268,0.00277061,0.00249341,0.00111189,0.00184874,-0. 00003202,0.00060161,0.00478106,-0.00126763,-0.00112047,-0.00049907,0.0 0168397,-0.00038076,0.00194057,0.07434007,-0.04421879,0.02617888,-0.05 307675,-0.01873587,0.06416284,0.00205043,-0.00231371,0.00490781,-0.011 62350,-0.03360977,-0.00418266,-0.28747015,-0.04427884,0.02583432,-0.01 635105,0.00141423,0.01427142,0.64890997,-0.00863830,-0.02451270,-0.006 07491,-0.17283567,-0.27655537,-0.08621047,0.03357039,0.03989340,-0.020 12412,-0.00507716,-0.00737523,0.00652557,0.00063190,-0.00204607,-0.004 30346,-0.00021779,0.00020811,0.00161421,-0.00071772,0.00000251,0.00030 999,0.00216507,0.00093254,0.00129424,0.04721271,-0.03211399,0.01992563 ,-0.02376054,-0.02118720,0.03041322,0.00169474,-0.00435155,-0.00387533 ,0.00279139,0.00510147,-0.00126647,0.02856527,-0.13395233,-0.05122148, -0.02722445,0.00639479,0.00770648,0.07208393,0.66602133,-0.02331185,-0 .02986994,-0.00396565,-0.01553702,-0.08244236,-0.10556799,0.02910304,- 0.01430649,-0.00019179,0.00236241,0.00547752,-0.00066890,0.00174445,-0 .00285765,-0.00541257,0.00088817,-0.00236128,-0.00034231,0.00071161,0. 00068512,0.00039801,-0.00087351,0.00011415,-0.00047236,-0.00886332,0.0 1146091,-0.00964079,0.00334406,0.01093984,-0.00464516,0.00066145,-0.00 685473,0.00590493,0.00975141,0.01437296,0.00534075,0.09245640,-0.02926 129,-0.12378074,-0.01434880,0.00098533,0.00619917,-0.14090078,0.263981 94,0.41856859,-0.00065303,-0.00588342,0.00177525,0.01006612,-0.0194584 2,-0.01707593,-0.00573667,-0.00276040,0.00271194,-0.00046939,-0.000257 39,-0.00019464,0.00007285,-0.00074906,-0.00131836,-0.00013671,0.000482 92,0.00049532,0.00011193,0.00006505,-0.00000043,0.00004181,-0.00000096 ,-0.00005709,-0.00052172,0.00048633,0.00018749,0.00038024,-0.00041451, -0.00038144,-0.00033631,0.00168416,0.00026342,-0.00028089,0.00197409,- 0.00190522,-0.00679608,0.02767047,0.02465246,0.00079647,0.00056779,-0. 00145340,-0.08981403,0.05525282,0.06226508,0.09323919,-0.00475429,0.00 040832,0.00092813,0.00901739,-0.01279147,-0.02532880,-0.00197483,0.004 17388,-0.00343158,0.00002969,-0.00001912,0.00084847,-0.00000856,-0.000 31554,-0.00094884,0.00001947,-0.00051388,-0.00075102,-0.00005584,-0.00 004304,0.00001832,0.00002597,-0.00000051,-0.00000388,0.00225357,-0.001 22623,0.00027057,-0.00161076,0.00018149,0.00187737,-0.00013784,0.00010 171,0.00003410,0.00117938,-0.00094095,0.00266867,0.00012349,0.00470069 ,0.00008584,0.00093877,-0.00082786,0.00241819,0.05374646,-0.22147644,- 0.14268897,-0.05858554,0.22834854,0.00296862,-0.00536768,0.00319488,0. 00410541,-0.00669764,0.00428652,0.00375889,-0.00394158,0.00522675,-0.0 0076461,0.00072975,-0.00049752,0.00016698,-0.00049068,-0.00079713,-0.0 0022022,0.00095208,0.00106340,0.00010337,0.00004037,0.00002306,-0.0000 2183,-0.00005152,-0.00012954,-0.00343705,0.00117308,-0.00070892,0.0022 3623,0.00055511,-0.00269912,0.00011422,-0.00050510,-0.00015508,-0.0027 2434,0.00321600,-0.00292558,-0.00407314,-0.00994218,-0.00166232,-0.000 45948,0.00250959,-0.00204264,0.06778553,-0.14594749,-0.18239312,-0.069 93107,0.16434299,0.17897442,0.00045746,0.00231346,0.00055800,-0.002172 02,0.00698399,-0.00160714,0.00133696,0.00373526,-0.00403504,-0.0011666 9,-0.00030514,0.00096827,-0.00208915,-0.00033478,-0.00112233,-0.000288 82,-0.00100346,0.00034887,0.00499657,0.00195671,-0.00197880,-0.0000485 0,-0.00024061,0.00036048,-0.01357400,0.03026421,0.02320109,-0.10427067 ,-0.00405527,-0.00157576,-0.00141953,-0.00355009,0.00174926,-0.0002348 8,0.00053193,-0.00000253,0.00087332,-0.00398353,0.00049268,0.00007332, 0.00000529,-0.00008511,-0.00571879,-0.00097073,-0.00010404,-0.00017272 ,-0.00032452,0.00018344,0.96968196,0.00088500,-0.00027241,0.00144796,0 .00112143,0.01119843,-0.00345755,0.00270158,-0.01765655,0.01304081,0.0 0132423,0.00203173,-0.00072988,-0.00085938,-0.00034711,-0.00043150,-0. 00010337,-0.00008547,0.00004552,0.00029091,0.00038783,0.00127018,-0.00 123721,-0.00100746,-0.00108071,0.02428225,-0.02436707,-0.01171149,0.01 440500,-0.16467126,-0.05867257,-0.00042631,0.00128140,-0.00144250,0.00 014700,-0.00032297,0.00030518,-0.00148397,-0.00251441,0.00126097,0.000 16601,0.00029486,0.00003956,-0.00620816,0.00154887,-0.00298443,0.00003 101,-0.00049098,0.00058414,-0.26116784,0.57771487,-0.00022613,-0.00188 691,0.00218058,0.00153533,0.01809905,-0.00522528,-0.00039867,0.0131109 7,0.00491841,-0.00180527,0.00474069,-0.00128590,-0.00037701,-0.0004021 8,-0.00018077,0.00049910,-0.00007603,0.00019760,-0.00316448,0.00179048 ,-0.00713730,-0.00040430,-0.00156295,-0.00021468,0.03841986,-0.0302506 5,-0.01413935,-0.01046469,-0.04194849,-0.09929055,0.00083075,0.0016459 6,-0.00126645,0.00027395,-0.00087885,0.00030454,0.00458686,-0.00604644 ,-0.00518991,0.00052335,-0.00037427,0.00035631,-0.01526740,-0.00132819 ,-0.00346834,0.00028355,-0.00078113,0.00074008,-0.31093130,0.23037955, 0.44543382,-0.00070855,0.00320026,-0.00136754,0.00524710,0.00360496,0. 00478211,-0.00304936,0.00597887,-0.00010910,0.00074662,-0.00302962,0.0 0053526,0.00313905,-0.00076636,-0.00556004,-0.00011186,-0.00079883,-0. 00053056,-0.00066694,0.00007464,0.00145135,-0.00047108,0.00078582,0.00 016812,-0.10081708,-0.02540213,-0.00202026,-0.04709301,-0.04105577,-0. 00053900,-0.00022387,-0.00094888,0.00039278,-0.00239973,0.00402480,-0. 00091398,0.00261211,-0.00015824,-0.00461178,-0.00006683,-0.00022027,0. 00045008,-0.00361923,-0.00036982,-0.00157336,-0.00005385,-0.00020035,0 .00038675,-0.11548908,-0.00678784,0.02772222,1.11874992,-0.00131070,0. 00200521,0.00020931,0.00432385,-0.01771092,0.01218487,-0.00218770,0.01 132896,-0.00239998,0.00011512,-0.00007998,0.00169829,0.00028508,0.0004 7499,0.00140253,0.00030281,-0.00103808,-0.00156067,0.00046475,-0.00040 250,-0.00096387,0.00013190,-0.00014906,-0.00002490,-0.05002729,-0.1619 7676,-0.03741759,-0.02549714,-0.02052042,0.00581966,0.00005934,-0.0002 7332,0.00032127,-0.00030588,0.00103996,-0.00138791,0.00334737,0.001214 32,-0.00608261,0.00030395,-0.00050256,0.00048397,0.00189174,-0.0027290 7,0.00025976,-0.00009450,0.00030955,0.00011201,0.03567207,0.04499740,0 .02052971,0.31327911,0.54146913,0.00167991,0.00346865,-0.00171085,0.00 117857,0.01306979,0.00105479,-0.00191701,0.01854391,-0.00448175,0.0011 5674,-0.00016864,0.00169863,-0.00431806,0.00274161,-0.00536644,0.00022 357,-0.00139754,-0.00012067,0.00071876,-0.00058624,-0.00154699,-0.0000 0516,-0.00064910,0.00044339,0.00745517,-0.03549516,-0.10542248,-0.0166 6723,-0.00462227,0.01553259,0.00005731,-0.00038287,0.00024405,0.000119 52,-0.00082301,-0.00004469,0.01071501,-0.00249991,-0.01146641,0.000266 29,-0.00081576,0.00064571,-0.00612293,-0.00685663,-0.00048120,-0.00024 699,-0.00028094,0.00046882,0.05728791,0.03362157,-0.00382783,-0.164773 85,0.03454029,0.33263857,-0.00106068,-0.00154554,-0.00043047,-0.000174 51,-0.00781706,0.00296625,-0.00169757,0.00594906,-0.00336049,-0.000293 43,0.00039752,0.00019439,0.00080318,0.00091768,0.00072444,0.00031946,0 .00046062,-0.00014710,-0.00133214,-0.00027615,-0.00028847,0.00044180,0 .00023648,0.00007484,-0.00748579,0.01259223,0.01017546,-0.01956906,-0. 03164864,-0.00283065,0.00061679,0.00054372,0.00024725,0.00027135,-0.00 042636,-0.00041922,0.00225687,0.00186068,-0.00255956,0.00003202,-0.000 12520,0.00010565,0.00451491,-0.00191294,0.00203635,-0.00000573,0.00032 496,-0.00020728,-0.13579188,-0.05604498,-0.01472567,-0.10598631,0.0219 3181,0.02650754,0.44368645,0.00010474,0.00009301,-0.00005139,-0.000949 07,0.00279442,-0.00205647,-0.00020494,0.00233966,-0.00208749,-0.000084 21,0.00003672,-0.00001629,0.00059456,-0.00066496,0.00063798,-0.0001047 6,0.00009522,0.00012361,-0.00009836,-0.00060377,0.00092089,0.00013902, 0.00009444,0.00003488,0.02008895,-0.03831987,-0.04118662,-0.04176429,- 0.03496969,-0.02023198,0.00015444,-0.00017990,0.00015641,-0.00005953,- 0.00014230,0.00025150,0.00236910,-0.00175057,-0.00060275,0.00000803,0. 00007816,0.00004308,-0.00260078,-0.00147812,0.00086997,0.00002479,0.00 006353,0.00004782,-0.04504118,-0.16434893,-0.03914228,0.00990566,-0.16 856432,-0.05889234,0.04556215,0.34924630,-0.00081144,-0.00145881,-0.00 061856,-0.00065106,-0.00087471,-0.00222996,0.00018815,-0.00542874,-0.0 0025380,0.00046531,-0.00214816,-0.00132906,0.00250563,0.00071835,-0.00 079687,-0.00005771,0.00104819,0.00032563,-0.00205623,0.00127843,0.0012 7570,0.00004877,0.00111785,0.00020375,0.00853000,-0.03425512,-0.004761 57,-0.00093827,-0.01922892,0.00397532,-0.00000897,0.00007370,0.0000367 5,-0.00016099,0.00040263,0.00034446,-0.00141578,-0.00016831,0.00393269 ,-0.00012606,0.00037487,-0.00015730,0.00090957,0.00098081,0.00140137,0 .00004051,0.00022150,-0.00010499,-0.00731719,-0.03402537,-0.08698451,0 .01919833,-0.06091690,-0.11260412,-0.09331884,0.14980779,0.17619527,-0 .00005190,-0.00087680,0.00034631,0.00086123,0.00296782,-0.00087820,-0. 00122046,-0.00021907,0.00372342,0.00018836,0.00077811,-0.00046520,0.00 054650,-0.00000912,0.00038275,0.00012841,0.00035829,-0.00004001,-0.001 37476,-0.00035066,-0.00009366,-0.00004203,-0.00020446,-0.00029752,0.00 581483,0.00068830,0.00289085,-0.00869329,0.01535713,0.01321155,0.00071 715,0.00188901,-0.00117791,0.00021039,-0.00038917,0.00010298,0.0013370 8,-0.00060096,-0.00162939,0.00009741,0.00005801,0.00020196,-0.00230296 ,-0.00084216,-0.00045772,0.00011227,-0.00008878,0.00019095,-0.62121031 ,0.27313550,0.26893576,0.01831866,-0.02337275,-0.02001153,-0.09887779, 0.01789419,0.04103160,0.71789877,-0.00016976,0.00002434,-0.00032375,-0 .00041903,-0.00408437,0.00090498,0.00020344,0.00019554,-0.00332814,0.0 0031827,-0.00107734,-0.00008069,0.00014211,0.00011983,-0.00000153,0.00 000537,-0.00002381,0.00003078,0.00006278,-0.00062305,0.00025281,0.0001 0403,0.00033291,0.00029654,-0.00552348,-0.00384163,-0.00551878,0.04347 392,-0.00987580,-0.02452802,0.00016398,0.00085182,-0.00048441,-0.00007 901,0.00013242,-0.00004137,-0.00044884,0.00142674,0.00165603,-0.000137 48,0.00002251,-0.00015019,0.00319826,0.00029011,0.00080123,-0.00004014 ,0.00026720,-0.00036547,0.27510850,-0.24871022,-0.14915289,-0.00245234 ,-0.00732317,-0.00630401,-0.02046485,0.03368889,0.01277427,-0.29359969 ,0.23535288,0.00005325,0.00139084,-0.00092410,-0.00067595,-0.00643300, 0.00141559,0.00040662,-0.00350665,-0.00304617,-0.00072470,-0.00182243, -0.00080434,-0.00009709,0.00015351,-0.00010470,-0.00026894,-0.00005212 ,0.00002121,0.00181094,0.00197534,0.00051658,0.00015028,0.00077201,0.0 0023424,-0.00800287,-0.00156125,0.00012704,0.03268788,-0.02009833,0.00 444394,-0.00062807,-0.00143128,0.00051180,-0.00007446,0.00026261,0.000 07076,-0.00259734,0.00236940,0.00232154,-0.00020126,0.00019490,-0.0002 1098,0.00573082,0.00118303,0.00100491,-0.00013627,0.00029242,-0.000291 67,0.26970632,-0.15047963,-0.22475020,-0.00464947,0.00042887,0.0062803 0,0.02071466,0.00411751,0.01518706,-0.31465861,0.16995733,0.19937184,0 .00028547,-0.00179533,-0.00039110,-0.00406141,-0.00173358,-0.00323634, 0.00148032,-0.00651680,0.00073869,-0.00046739,0.00154802,-0.00066983,- 0.00143254,0.00153443,0.00159031,0.00016792,0.00064058,0.00038174,0.00 017751,0.00008448,-0.00058919,0.00022002,-0.00033481,-0.00011271,-0.03 011287,-0.02297262,0.01014375,0.00618891,-0.00220120,-0.00781047,0.000 17579,0.00046312,-0.00017243,0.00134836,-0.00238979,0.00046577,-0.0036 7849,0.00168180,0.00401951,-0.00005281,0.00025630,-0.00038689,0.003885 46,0.00176676,0.00062529,-0.00000726,0.00006453,-0.00036150,0.02671437 ,0.01718651,0.00479590,-0.77160228,-0.27716440,0.11961654,-0.08684627, -0.00441616,0.03540111,-0.01268711,-0.00164108,0.00207015,0.87110607,- 0.00038551,-0.00097422,0.00014792,-0.00190403,0.00031214,-0.00238355,0 .00056330,-0.00381646,0.00052241,-0.00003413,-0.00005569,-0.00033185,0 .00014246,-0.00068391,0.00017388,0.00010174,0.00030613,0.00027377,-0.0 0012021,0.00012541,0.00011933,0.00000243,-0.00000198,0.00003320,-0.048 56818,-0.00575651,0.00618360,0.00064106,-0.00394753,-0.00722054,0.0000 3660,0.00010189,-0.00007038,-0.00045066,0.00100529,-0.00033988,-0.0019 0752,0.00037277,0.00236042,-0.00016780,0.00026041,-0.00030327,0.001238 69,0.00129683,0.00100111,0.00002378,0.00001741,-0.00018470,-0.00391649 ,-0.00856057,-0.00668669,-0.27797407,-0.21388757,0.03974250,0.03193830 ,0.03273174,-0.00447738,0.00335204,0.00195978,0.00030411,0.29796416,0. 19801962,-0.00022240,-0.00098917,-0.00100575,0.00005516,-0.00296645,-0 .00031999,0.00018570,-0.00333296,0.00052904,-0.00029380,0.00060485,-0. 00042810,-0.00022012,0.00141610,0.00063825,-0.00004387,0.00049665,0.00 005115,-0.00010406,0.00012657,0.00025860,0.00011733,0.00016361,-0.0000 9224,-0.00956998,-0.00588928,0.02174584,0.00340092,-0.00096925,-0.0001 4307,0.00001585,-0.00002142,0.00013570,-0.00010425,-0.00004148,-0.0002 7294,-0.00221080,0.00061342,0.00229838,-0.00002408,0.00017651,-0.00011 974,0.00162931,0.00142806,-0.00009703,0.00006421,0.00018548,-0.0001011 9,-0.01055260,-0.01286573,-0.00087723,0.11873665,0.03754918,-0.1091894 0,0.05590987,0.01025244,0.00411380,0.00659704,0.00181062,-0.00112160,- 0.16451349,-0.03170021,0.08349897,-0.00062096,-0.00007309,-0.00045622, 0.00032656,0.00456045,-0.00624890,-0.00082826,0.00338769,-0.00122450,- 0.00003348,-0.00024005,0.00043087,0.00002169,-0.00000200,-0.00001361,0 .00006632,-0.00007152,-0.00024393,-0.00009595,-0.00008061,-0.00006014, 0.00010368,-0.00000552,0.00009532,-0.10223349,0.05187958,0.09929426,-0 .00337263,0.02040657,0.02813973,0.00008615,-0.00010673,0.00026455,-0.0 0010708,-0.00013257,-0.00022161,0.00271299,-0.00166015,-0.00116663,0.0 0000738,-0.00013800,0.00013980,-0.00383420,-0.00236302,-0.00040852,0.0 0021892,-0.00002670,0.00017731,-0.00789071,-0.00612274,0.00376953,0.00 850221,-0.00503078,-0.01493778,0.00317263,-0.00529695,-0.00181739,-0.0 0021086,0.00325420,0.00056955,-0.00025941,0.00140578,0.00154440,0.1034 3019,0.00035803,0.00020418,0.00013927,0.00045966,-0.01009837,0.0107076 2,-0.00035146,-0.00525765,0.00251158,-0.00007617,0.00024214,-0.0005352 4,0.00018943,0.00017847,0.00011957,-0.00004796,0.00019514,0.00016479,0 .00005620,0.00005257,0.00017860,0.00000739,0.00001963,-0.00012997,0.04 500043,-0.14332111,-0.15329707,0.00398751,0.00693163,-0.00122497,-0.00 008305,-0.00002094,-0.00005479,-0.00046704,0.00093813,-0.00072861,-0.0 0447021,0.00310852,0.00186415,-0.00021241,0.00009658,-0.00013409,0.007 60124,0.00329478,0.00388825,-0.00011877,-0.00000739,-0.00053606,-0.005 48039,0.00120402,-0.00249310,0.01591641,-0.00831945,-0.02055509,0.0005 4362,-0.00503289,-0.00345874,0.00153641,0.00009712,0.00014702,-0.00092 541,0.00082946,0.00290098,-0.06413467,0.15581900,-0.00054573,-0.000413 40,-0.00011542,-0.00087765,0.01083329,-0.01158617,-0.00032901,0.006210 09,-0.00257639,-0.00005883,-0.00059437,0.00074760,0.00004344,-0.000075 56,-0.00016574,0.00006492,-0.00001615,-0.00013095,-0.00010689,-0.00005 009,-0.00010067,0.00005898,0.00004668,0.00017827,0.11376323,-0.1639514 5,-0.25710026,-0.00730321,-0.00326672,0.00804836,0.00011612,-0.0000043 2,0.00014614,-0.00046320,-0.00048726,0.00071224,0.00634379,-0.00403196 ,-0.00256164,0.00013191,-0.00012678,0.00017520,-0.00897090,-0.00431338 ,0.00042680,-0.00007088,0.00020625,0.00027744,-0.00113968,-0.00406692, 0.00299608,0.00600745,0.00253616,-0.00337254,0.00089358,-0.00005097,0. 00125397,-0.00028530,0.00101230,-0.00026285,-0.00214138,0.00011768,0.0 0067803,-0.10539279,0.15831597,0.26438264,0.00004272,-0.00014907,0.000 05068,-0.00056433,0.00071207,-0.00007441,-0.00002564,0.00219220,-0.001 51720,0.00001628,-0.00017010,0.00036346,-0.00001203,0.00003869,0.00000 791,0.00005328,0.00003011,-0.00001104,-0.00006542,-0.00003053,-0.00005 298,0.00009272,0.00005533,0.00009065,-0.01049106,-0.01762693,-0.014843 18,-0.27396863,-0.13390871,-0.10058870,0.00049891,-0.00015285,0.000323 80,-0.00006788,0.00008379,-0.00010737,0.00191822,-0.00060249,-0.000436 09,0.00018356,0.00013087,-0.00014229,-0.00141644,-0.00080469,0.0004292 2,-0.00005540,0.00004432,0.00002281,0.00740379,0.00476538,0.00558875,- 0.00495660,0.00288222,0.00201771,0.00300571,0.00377461,0.00036097,0.00 044041,-0.00105916,-0.00118545,-0.00054236,-0.00198176,-0.00039698,0.0 0083829,0.00071120,0.00026201,0.27767189,-0.00023658,0.00024415,-0.000 47095,0.00150021,-0.00523113,0.00186144,0.00531186,-0.01017352,0.00895 691,-0.00018630,0.00022397,0.00028630,0.00006571,0.00004842,0.00017236 ,-0.00008465,0.00002143,-0.00009572,-0.00006940,0.00018763,0.00020723, 0.00013816,0.00018514,0.00009251,-0.00255051,0.00834321,0.00236164,-0. 12231561,-0.13207771,-0.09001908,-0.00002342,0.00092397,-0.00089825,0. 00003747,-0.00003056,-0.00008131,-0.00356968,0.00358346,0.00751640,-0. 00023208,-0.00000892,-0.00048792,0.00481977,0.00279333,-0.00121095,0.0 0009990,0.00008108,-0.00023285,-0.02619738,-0.00730403,-0.00728537,0.0 0339399,0.00063768,-0.00539882,-0.00299709,-0.00520678,-0.00235723,0.0 0253882,0.00079728,0.00183581,-0.00109952,0.00034557,0.00105147,0.0005 9084,-0.00115356,0.00217090,0.14106550,0.14276989,0.00053323,-0.000643 73,0.00066903,-0.00068937,0.00710180,-0.00286661,-0.00679423,0.0118027 3,-0.01115302,0.00041370,-0.00041870,-0.00077188,0.00003899,-0.0000948 8,-0.00018040,0.00003495,0.00003617,0.00022685,-0.00012462,-0.00006000 ,-0.00008792,-0.00022823,-0.00004898,-0.00014751,0.02072156,0.00848232 ,0.01376339,-0.11549807,-0.09364955,-0.09669636,0.00058524,-0.00051965 ,0.00011991,0.00004324,-0.00006338,0.00030991,0.00745931,-0.00546967,- 0.00561606,0.00014924,0.00014760,0.00031405,-0.00734887,-0.00384125,0. 00188342,0.00003251,-0.00018319,0.00025346,-0.01440481,-0.00004717,-0. 00328912,0.00681785,-0.00732144,0.00062851,-0.00226252,-0.00294530,0.0 0159496,0.00237992,0.00078237,0.00000982,0.00053658,0.00271852,-0.0001 7946,-0.00223331,0.00220992,-0.00205015,0.10983773,0.08202546,0.103265 20\\0.00001665,-0.00000506,-0.00001118,-0.00001205,0.00001890,0.000008 67,-0.00001399,-0.00001468,-0.00001819,0.00000688,-0.00000712,-0.00000 099,0.00000037,-0.00000232,-0.00000184,-0.00000385,0.00000100,0.000004 90,0.00000003,0.00000015,-0.00000090,0.00000434,-0.00000467,-0.0000003 6,-0.00003160,-0.00000904,-0.00001502,0.00004206,0.00000183,0.00001109 ,0.00000121,0.00000645,-0.00000384,-0.00000031,0.00000675,0.00000621,0 .00001697,0.00001472,0.00001523,-0.00000306,-0.00000123,0.00000500,-0. 00002306,-0.00000674,-0.00000108,0.00000724,-0.00000571,-0.00000258,0. 00000920,0.00000069,0.00000346,0.00000052,-0.00000069,0.00000484,-0.00 000267,0.00000311,-0.00000190,0.00000019,0.00000085,-0.00000424,-0.000 00310,-0.00000110,0.00000093,-0.00000627,0.00001140,0.00001391,-0.0000 0569,-0.00000749,-0.00001210\\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 5 minutes 50.7 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 25 22:17:19 2009.