Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38197/Gau-15179.inp -scrdir=/home/scan-user-1/run/38197/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5149151.cx1/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 C 5 B6 3 A5 1 D4 0 H 7 B7 5 A6 3 D5 0 C 1 B8 3 A7 5 D6 0 C 7 B9 5 A8 3 D7 0 H 9 B10 1 A9 3 D8 0 H 9 B11 1 A10 3 D9 0 H 10 B12 7 A11 5 D10 0 H 10 B13 7 A12 5 D11 0 O 3 B14 1 A13 9 D12 0 C 15 B15 3 A14 1 D13 0 O 16 B16 15 A15 3 D14 0 C 16 B17 15 A16 3 D15 0 C 17 B18 16 A17 15 D16 0 C 18 B19 16 A18 15 D17 0 H 18 B20 16 A19 15 D18 0 O 19 B21 17 A20 16 D19 0 H 20 B22 18 A21 16 D20 0 Variables: B1 1.10106 B2 1.3422 B3 1.09992 B4 1.44776 B5 1.09991 B6 1.34219 B7 1.10106 B8 1.48184 B9 1.48185 B10 1.12552 B11 1.12552 B12 1.12552 B13 1.12552 B14 3.79147 B15 1.21654 B16 1.40927 B17 1.4975 B18 1.40933 B19 1.34875 B20 1.09049 B21 1.21654 B22 1.09053 A1 121.4034 A2 121.8911 A3 120.68101 A4 117.42821 A5 120.68109 A6 121.40312 A7 123.37885 A8 123.37896 A9 108.02641 A10 108.02641 A11 108.02594 A12 108.02594 A13 131.27198 A14 29.27685 A15 117.05006 A16 134.68162 A17 107.50619 A18 107.97472 A19 121.62081 A20 117.03783 A21 130.36386 D1 0. D2 -180. D3 -180. D4 0. D5 180. D6 0. D7 0. D8 -122.66733 D9 122.66733 D10 -122.66643 D11 122.66643 D12 -49.54003 D13 -42.36371 D14 -97.67786 D15 82.34007 D16 -179.99341 D17 179.99596 D18 -0.01069 D19 -179.99142 D20 179.99278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3422 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4818 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.5322 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0999 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4478 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0999 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3422 calculate D2E/DX2 analytically ! ! R9 R(5,18) 1.8026 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.0749 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1011 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.4818 calculate D2E/DX2 analytically ! ! R13 R(7,21) 1.4273 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.5211 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1255 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.1255 calculate D2E/DX2 analytically ! ! R17 R(9,23) 1.8201 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.1255 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.1255 calculate D2E/DX2 analytically ! ! R20 R(10,21) 1.8046 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.2165 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4093 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.4975 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4093 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.3487 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.0905 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4974 calculate D2E/DX2 analytically ! ! R28 R(19,22) 1.2165 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4034 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.2178 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 90.698 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 123.3788 calculate D2E/DX2 analytically ! ! A5 A(3,1,23) 104.1475 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 121.8911 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 120.681 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4279 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 117.4282 calculate D2E/DX2 analytically ! ! A10 A(3,5,7) 120.6811 calculate D2E/DX2 analytically ! ! A11 A(3,5,18) 87.5473 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.8907 calculate D2E/DX2 analytically ! ! A13 A(6,5,18) 112.4315 calculate D2E/DX2 analytically ! ! A14 A(7,5,18) 70.8045 calculate D2E/DX2 analytically ! ! A15 A(5,7,8) 121.4031 calculate D2E/DX2 analytically ! ! A16 A(5,7,10) 123.379 calculate D2E/DX2 analytically ! ! A17 A(5,7,21) 101.448 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 115.2179 calculate D2E/DX2 analytically ! ! A19 A(8,7,21) 91.2003 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 115.9401 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 108.0264 calculate D2E/DX2 analytically ! ! A22 A(1,9,12) 108.0264 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 109.0377 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.0377 calculate D2E/DX2 analytically ! ! A25 A(10,9,23) 110.045 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 106.3552 calculate D2E/DX2 analytically ! ! A27 A(11,9,23) 140.9036 calculate D2E/DX2 analytically ! ! A28 A(12,9,23) 59.2005 calculate D2E/DX2 analytically ! ! A29 A(7,10,9) 115.94 calculate D2E/DX2 analytically ! ! A30 A(7,10,13) 108.0259 calculate D2E/DX2 analytically ! ! A31 A(7,10,14) 108.0259 calculate D2E/DX2 analytically ! ! A32 A(9,10,13) 109.0373 calculate D2E/DX2 analytically ! ! A33 A(9,10,14) 109.0373 calculate D2E/DX2 analytically ! ! A34 A(9,10,21) 109.8883 calculate D2E/DX2 analytically ! ! A35 A(13,10,14) 106.3572 calculate D2E/DX2 analytically ! ! A36 A(13,10,21) 63.2048 calculate D2E/DX2 analytically ! ! A37 A(14,10,21) 140.9434 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 117.0501 calculate D2E/DX2 analytically ! ! A39 A(15,16,18) 134.6816 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 108.2683 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 107.5062 calculate D2E/DX2 analytically ! ! A42 A(5,18,16) 81.6387 calculate D2E/DX2 analytically ! ! A43 A(5,18,20) 94.8343 calculate D2E/DX2 analytically ! ! A44 A(5,18,21) 92.3424 calculate D2E/DX2 analytically ! ! A45 A(16,18,20) 107.9747 calculate D2E/DX2 analytically ! ! A46 A(16,18,21) 121.6208 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 130.4045 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 108.269 calculate D2E/DX2 analytically ! ! A49 A(17,19,22) 117.0378 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 134.6932 calculate D2E/DX2 analytically ! ! A51 A(18,20,19) 107.9818 calculate D2E/DX2 analytically ! ! A52 A(18,20,23) 130.3639 calculate D2E/DX2 analytically ! ! A53 A(19,20,23) 121.6543 calculate D2E/DX2 analytically ! ! A54 A(7,21,18) 94.3008 calculate D2E/DX2 analytically ! ! A55 A(10,21,18) 109.9049 calculate D2E/DX2 analytically ! ! A56 A(1,23,20) 88.9279 calculate D2E/DX2 analytically ! ! A57 A(9,23,20) 108.1711 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(23,1,3,4) -99.7065 calculate D2E/DX2 analytically ! ! D6 D(23,1,3,5) 80.2935 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 57.3327 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -57.3327 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -122.6673 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 122.6673 calculate D2E/DX2 analytically ! ! D13 D(2,1,23,20) -129.5621 calculate D2E/DX2 analytically ! ! D14 D(3,1,23,20) -6.8465 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,18) -65.9163 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,18) 114.0837 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,21) -81.4503 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,21) 98.5497 calculate D2E/DX2 analytically ! ! D27 D(18,5,7,8) -105.0255 calculate D2E/DX2 analytically ! ! D28 D(18,5,7,10) 74.9745 calculate D2E/DX2 analytically ! ! D29 D(18,5,7,21) -6.4758 calculate D2E/DX2 analytically ! ! D30 D(3,5,18,16) -106.2897 calculate D2E/DX2 analytically ! ! D31 D(3,5,18,20) 1.2037 calculate D2E/DX2 analytically ! ! D32 D(3,5,18,21) 132.0852 calculate D2E/DX2 analytically ! ! D33 D(6,5,18,16) 12.4688 calculate D2E/DX2 analytically ! ! D34 D(6,5,18,20) 119.9622 calculate D2E/DX2 analytically ! ! D35 D(6,5,18,21) -109.1563 calculate D2E/DX2 analytically ! ! D36 D(7,5,18,16) 129.951 calculate D2E/DX2 analytically ! ! D37 D(7,5,18,20) -122.5557 calculate D2E/DX2 analytically ! ! D38 D(7,5,18,21) 8.3259 calculate D2E/DX2 analytically ! ! D39 D(5,7,10,9) 0.0 calculate D2E/DX2 analytically ! ! D40 D(5,7,10,13) -122.6664 calculate D2E/DX2 analytically ! ! D41 D(5,7,10,14) 122.6664 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,9) 180.0 calculate D2E/DX2 analytically ! ! D43 D(8,7,10,13) 57.3336 calculate D2E/DX2 analytically ! ! D44 D(8,7,10,14) -57.3336 calculate D2E/DX2 analytically ! ! D45 D(5,7,21,18) 10.1696 calculate D2E/DX2 analytically ! ! D46 D(8,7,21,18) 132.5809 calculate D2E/DX2 analytically ! ! D47 D(1,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D48 D(1,9,10,13) 122.1322 calculate D2E/DX2 analytically ! ! D49 D(1,9,10,14) -122.1322 calculate D2E/DX2 analytically ! ! D50 D(1,9,10,21) 54.6086 calculate D2E/DX2 analytically ! ! D51 D(11,9,10,7) 122.1332 calculate D2E/DX2 analytically ! ! D52 D(11,9,10,13) -115.7347 calculate D2E/DX2 analytically ! ! D53 D(11,9,10,14) 0.001 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 176.7417 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,7) -122.1332 calculate D2E/DX2 analytically ! ! D56 D(12,9,10,13) -0.001 calculate D2E/DX2 analytically ! ! D57 D(12,9,10,14) 115.7347 calculate D2E/DX2 analytically ! ! D58 D(12,9,10,21) -67.5246 calculate D2E/DX2 analytically ! ! D59 D(23,9,10,7) -58.9211 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,13) 63.211 calculate D2E/DX2 analytically ! ! D61 D(23,9,10,14) 178.9467 calculate D2E/DX2 analytically ! ! D62 D(23,9,10,21) -4.3126 calculate D2E/DX2 analytically ! ! D63 D(10,9,23,20) 34.6823 calculate D2E/DX2 analytically ! ! D64 D(11,9,23,20) -146.8982 calculate D2E/DX2 analytically ! ! D65 D(12,9,23,20) 135.4448 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,18) -27.6601 calculate D2E/DX2 analytically ! ! D67 D(13,10,21,18) -129.5421 calculate D2E/DX2 analytically ! ! D68 D(14,10,21,18) 147.4467 calculate D2E/DX2 analytically ! ! D69 D(15,16,17,19) -179.9934 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0068 calculate D2E/DX2 analytically ! ! D71 D(15,16,18,5) -87.6046 calculate D2E/DX2 analytically ! ! D72 D(15,16,18,20) 179.996 calculate D2E/DX2 analytically ! ! D73 D(15,16,18,21) -0.0107 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,5) 92.4122 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,20) 0.0128 calculate D2E/DX2 analytically ! ! D76 D(17,16,18,21) -179.9939 calculate D2E/DX2 analytically ! ! D77 D(16,17,19,20) -0.0009 calculate D2E/DX2 analytically ! ! D78 D(16,17,19,22) -179.9914 calculate D2E/DX2 analytically ! ! D79 D(5,18,20,19) -82.7754 calculate D2E/DX2 analytically ! ! D80 D(5,18,20,23) 97.2304 calculate D2E/DX2 analytically ! ! D81 D(16,18,20,19) -0.013 calculate D2E/DX2 analytically ! ! D82 D(16,18,20,23) 179.9928 calculate D2E/DX2 analytically ! ! D83 D(21,18,20,19) 179.9945 calculate D2E/DX2 analytically ! ! D84 D(21,18,20,23) 0.0002 calculate D2E/DX2 analytically ! ! D85 D(5,18,21,7) -7.4095 calculate D2E/DX2 analytically ! ! D86 D(5,18,21,10) -59.5198 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,7) -89.0302 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,10) -141.1405 calculate D2E/DX2 analytically ! ! D89 D(20,18,21,7) 90.9615 calculate D2E/DX2 analytically ! ! D90 D(20,18,21,10) 38.8511 calculate D2E/DX2 analytically ! ! D91 D(17,19,20,18) 0.0091 calculate D2E/DX2 analytically ! ! D92 D(17,19,20,23) -179.9961 calculate D2E/DX2 analytically ! ! D93 D(22,19,20,18) 179.9972 calculate D2E/DX2 analytically ! ! D94 D(22,19,20,23) -0.0079 calculate D2E/DX2 analytically ! ! D95 D(18,20,23,1) -89.1945 calculate D2E/DX2 analytically ! ! D96 D(18,20,23,9) -40.4966 calculate D2E/DX2 analytically ! ! D97 D(19,20,23,1) 90.8119 calculate D2E/DX2 analytically ! ! D98 D(19,20,23,9) 139.5099 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 1 0 0.000000 0.000000 1.101062 3 6 0 1.145597 0.000000 -0.699368 4 1 0 2.128183 0.000000 -0.205060 5 6 0 1.127344 0.000000 -2.147011 6 1 0 2.097149 0.000000 -2.665940 7 6 0 -0.035514 0.000000 -2.817270 8 1 0 -0.063268 0.000000 -3.917981 9 6 0 -1.340615 0.000000 -0.631353 10 6 0 -1.359792 0.000000 -2.152318 11 1 0 -1.901848 0.900974 -0.257115 12 1 0 -1.901848 -0.900974 -0.257115 13 1 0 -1.930268 -0.900986 -2.512281 14 1 0 -1.930268 0.900986 -2.512281 15 8 0 2.316710 -2.168161 -3.580832 16 6 0 1.767841 -2.042100 -2.502488 17 8 0 2.538635 -2.316517 -1.355053 18 6 0 0.393466 -1.644165 -2.060612 19 6 0 1.714208 -2.109194 -0.230982 20 6 0 0.361805 -1.683825 -0.712821 21 1 0 -0.384809 -1.383371 -2.778554 22 8 0 2.212130 -2.299210 0.862607 23 1 0 -0.450155 -1.464431 -0.018666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101062 0.000000 3 C 1.342203 2.133997 0.000000 4 H 2.138040 2.497023 1.099917 0.000000 5 C 2.424987 3.438151 1.447758 2.184686 0.000000 6 H 3.391942 4.311419 2.184686 2.461075 1.099913 7 C 2.817494 3.918494 2.424981 3.391935 1.342194 8 H 3.918492 5.019442 3.438142 4.311408 2.133985 9 C 1.481842 2.190550 2.487142 3.494894 2.896211 10 C 2.545881 3.526120 2.896210 3.994720 2.487141 11 H 2.120115 2.504681 3.208467 4.129845 3.682318 12 H 2.120115 2.504681 3.208467 4.129845 3.682318 13 H 3.293823 4.194516 3.682305 4.754584 3.208456 14 H 3.293823 4.194516 3.682305 4.754584 3.208456 15 O 4.784394 5.655811 3.791472 4.016503 2.858558 16 C 3.682103 4.503444 2.794387 3.094865 2.169509 17 O 3.694197 4.224148 2.781498 2.618626 2.825808 18 C 2.665374 3.585287 2.263176 3.025822 1.802587 19 C 2.727739 3.026805 2.234145 2.149592 2.909343 20 C 1.863943 2.501268 1.857357 2.492625 2.340559 21 H 3.127644 4.136813 2.928971 3.853793 2.144568 22 O 3.305144 3.199492 2.977185 2.536401 3.939661 23 H 1.532171 1.897628 2.270317 2.971049 3.027031 6 7 8 9 10 6 H 0.000000 7 C 2.138025 0.000000 8 H 2.497000 1.101060 0.000000 9 C 3.994717 2.545884 3.526122 0.000000 10 C 3.494888 1.481848 2.190556 1.521086 0.000000 11 H 4.754594 3.293835 4.194528 1.125518 2.167343 12 H 4.754594 3.293835 4.194528 1.125518 2.167343 13 H 4.129827 2.120115 2.504686 2.167339 1.125519 14 H 4.129827 2.120115 2.504686 2.167339 1.125519 15 O 2.363505 3.288907 3.237111 5.174589 4.500915 16 C 2.074929 2.742507 3.086543 4.163390 3.751650 17 O 2.698070 3.759065 4.324899 4.575869 4.604304 18 C 2.443816 1.860063 2.522242 2.784438 2.405328 19 C 3.244127 3.768171 4.604572 3.733756 4.194008 20 C 3.108272 2.724304 3.645408 2.395858 2.805586 21 H 2.843680 1.427313 1.820823 2.727224 1.804571 22 O 4.213102 4.886693 5.772159 4.487792 5.209104 23 H 3.954918 3.185698 4.183168 1.820127 2.743076 11 12 13 14 15 11 H 0.000000 12 H 1.801948 0.000000 13 H 2.886805 2.255345 0.000000 14 H 2.255345 2.886805 1.801972 0.000000 15 O 6.185703 5.518069 4.558986 5.347737 0.000000 16 C 5.212485 4.450897 3.870174 4.726294 1.216542 17 O 5.592460 4.788228 4.828457 5.626953 2.241729 18 C 3.872829 3.012209 2.481141 3.475851 2.506892 19 C 4.705067 3.812655 4.466128 5.248592 3.404113 20 C 3.465974 2.438165 3.017365 3.895241 3.504529 21 H 3.725224 2.981907 1.640743 2.770854 2.925364 22 O 5.331020 4.487055 5.523076 6.228209 4.446601 23 H 2.785572 1.575358 2.954034 3.742198 4.565064 16 17 18 19 20 16 C 0.000000 17 O 1.409268 0.000000 18 C 1.497502 2.356188 0.000000 19 C 2.273130 1.409326 2.303944 0.000000 20 C 2.303955 2.356131 1.348746 1.497365 0.000000 21 H 2.268047 3.382845 1.090489 3.379766 2.216970 22 O 3.404022 2.241634 3.504545 1.216540 2.506866 23 H 3.379731 3.383024 2.216651 2.268318 1.090534 21 22 23 21 H 0.000000 22 O 4.565185 0.000000 23 H 2.761851 2.925964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228607 -1.413088 0.477063 2 1 0 -1.191544 -2.512870 0.515049 3 6 0 -0.316379 -0.660249 1.111556 4 1 0 0.502876 -1.107423 1.693513 5 6 0 -0.380017 0.784846 1.051120 6 1 0 0.394691 1.349125 1.590773 7 6 0 -1.352447 1.399225 0.359453 8 1 0 -1.412169 2.497341 0.305523 9 6 0 -2.344926 -0.845993 -0.315457 10 6 0 -2.411787 0.672296 -0.378954 11 1 0 -3.309621 -1.238435 0.111325 12 1 0 -2.271913 -1.254343 -1.361741 13 1 0 -2.371031 0.996855 -1.455891 14 1 0 -3.408753 1.012763 0.017195 15 8 0 1.791845 2.254217 -0.087001 16 6 0 1.307208 1.152232 -0.262299 17 8 0 2.133479 0.040232 -0.003905 18 6 0 -0.029725 0.649258 -0.711898 19 6 0 1.378497 -1.119768 -0.269618 20 6 0 0.012619 -0.698816 -0.716024 21 1 0 -0.839805 1.331790 -0.970913 22 8 0 1.931458 -2.190169 -0.100963 23 1 0 -0.753602 -1.428702 -0.979533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4045727 1.0012665 0.6807183 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.0005816181 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.319009536622 A.U. after 22 cycles Convg = 0.8064D-08 -V/T = 1.0067 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.25D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=4.56D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.67D-04 Max=1.07D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.65D-04 Max=2.48D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.70D-05 Max=5.64D-04 LinEq1: Iter= 5 NonCon= 58 RMS=8.02D-06 Max=1.29D-04 LinEq1: Iter= 6 NonCon= 26 RMS=2.06D-06 Max=2.42D-05 LinEq1: Iter= 7 NonCon= 0 RMS=6.43D-07 Max=9.39D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.70592 -1.48404 -1.44796 -1.36209 -1.30528 Alpha occ. eigenvalues -- -1.24893 -1.13530 -0.97394 -0.91207 -0.90295 Alpha occ. eigenvalues -- -0.81742 -0.81533 -0.70135 -0.67140 -0.66814 Alpha occ. eigenvalues -- -0.63274 -0.63015 -0.60891 -0.60246 -0.57608 Alpha occ. eigenvalues -- -0.56931 -0.55965 -0.53794 -0.52914 -0.51512 Alpha occ. eigenvalues -- -0.49438 -0.47118 -0.46354 -0.46261 -0.44432 Alpha occ. eigenvalues -- -0.42102 -0.41056 -0.36363 -0.29600 Alpha virt. eigenvalues -- -0.02348 -0.00954 0.04365 0.05993 0.06490 Alpha virt. eigenvalues -- 0.07581 0.08980 0.09244 0.09478 0.09861 Alpha virt. eigenvalues -- 0.10471 0.11234 0.11834 0.12104 0.12703 Alpha virt. eigenvalues -- 0.13310 0.13647 0.13987 0.14275 0.14710 Alpha virt. eigenvalues -- 0.15301 0.16317 0.16663 0.17323 0.17977 Alpha virt. eigenvalues -- 0.20491 0.23765 0.24011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.017082 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848700 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203696 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.831843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211420 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827320 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.991633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846802 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.161083 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.168741 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.896060 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.893665 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.292555 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.640069 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258415 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.301080 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.645554 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.304852 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.793715 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.286681 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.791660 Mulliken atomic charges: 1 1 C -0.017082 2 H 0.151300 3 C -0.203696 4 H 0.168157 5 C -0.211420 6 H 0.172680 7 C 0.008367 8 H 0.153198 9 C -0.161083 10 C -0.168741 11 H 0.103940 12 H 0.105509 13 H 0.107115 14 H 0.106335 15 O -0.292555 16 C 0.359931 17 O -0.258415 18 C -0.301080 19 C 0.354446 20 C -0.304852 21 H 0.206285 22 O -0.286681 23 H 0.208340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134218 3 C -0.035538 5 C -0.038740 7 C 0.161565 9 C 0.048365 10 C 0.044709 15 O -0.292555 16 C 0.359931 17 O -0.258415 18 C -0.094795 19 C 0.354446 20 C -0.096513 22 O -0.286681 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.017082 2 H 0.151300 3 C -0.203696 4 H 0.168157 5 C -0.211420 6 H 0.172680 7 C 0.008367 8 H 0.153198 9 C -0.161083 10 C -0.168741 11 H 0.103940 12 H 0.105509 13 H 0.107115 14 H 0.106335 15 O -0.292555 16 C 0.359931 17 O -0.258415 18 C -0.301080 19 C 0.354446 20 C -0.304852 21 H 0.206285 22 O -0.286681 23 H 0.208340 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.134218 2 H 0.000000 3 C -0.035538 4 H 0.000000 5 C -0.038740 6 H 0.000000 7 C 0.161565 8 H 0.000000 9 C 0.048365 10 C 0.044709 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.292555 16 C 0.359931 17 O -0.258415 18 C -0.094795 19 C 0.354446 20 C -0.096513 21 H 0.000000 22 O -0.286681 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6553 Y= 0.0171 Z= -0.3640 Tot= 7.6640 N-N= 4.870005816181D+02 E-N=-8.742087943094D+02 KE=-4.767260036787D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.872 -2.102 113.575 10.174 0.806 46.635 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022295763 0.072675982 0.035716460 2 1 0.001780688 0.006850531 0.008132252 3 6 0.074455920 0.142201105 -0.011074878 4 1 0.006307157 0.013123259 0.001753487 5 6 0.075371275 0.135887733 0.023127707 6 1 0.007411528 0.018251166 -0.002682169 7 6 -0.029225114 0.085534838 -0.038789365 8 1 0.001807182 0.008169283 -0.010201194 9 6 -0.039808831 0.047275561 -0.008690138 10 6 -0.042265390 0.046499798 0.010478932 11 1 -0.001132123 0.000945946 -0.000852712 12 1 -0.017060187 0.004754965 -0.000976882 13 1 -0.014757157 0.003384451 0.001040616 14 1 -0.001112583 0.000924041 0.000732753 15 8 0.006719925 -0.006357570 -0.012613332 16 6 0.005600145 -0.049349888 0.001812409 17 8 0.001382977 -0.005573007 -0.001359534 18 6 0.008178829 -0.152145907 -0.052713386 19 6 0.000461588 -0.037965924 -0.001276850 20 6 0.002352622 -0.142966541 0.053434434 21 1 -0.018694619 -0.101691456 -0.024666113 22 8 0.005195531 -0.004292696 0.010107706 23 1 -0.010673598 -0.086135670 0.019559798 ------------------------------------------------------------------- Cartesian Forces: Max 0.152145907 RMS 0.046555620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134481905 RMS 0.024744796 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05321 -0.00737 0.00058 0.00262 0.00835 Eigenvalues --- 0.01135 0.01215 0.01513 0.01755 0.01835 Eigenvalues --- 0.01942 0.02230 0.02425 0.02591 0.03276 Eigenvalues --- 0.03683 0.03874 0.03891 0.04289 0.04781 Eigenvalues --- 0.05317 0.05501 0.05841 0.06470 0.06622 Eigenvalues --- 0.07062 0.07096 0.07808 0.08098 0.08321 Eigenvalues --- 0.08968 0.11410 0.12254 0.12669 0.14989 Eigenvalues --- 0.15562 0.16666 0.17966 0.20007 0.24418 Eigenvalues --- 0.26827 0.29197 0.30916 0.31255 0.31332 Eigenvalues --- 0.31746 0.34330 0.34825 0.35397 0.35627 Eigenvalues --- 0.37290 0.37561 0.38193 0.39068 0.40258 Eigenvalues --- 0.41432 0.43465 0.52937 0.64171 0.67278 Eigenvalues --- 0.75702 1.19202 1.20444 Eigenvectors required to have negative eigenvalues: A5 D4 D10 D17 D22 1 0.23922 -0.21861 0.21062 0.20471 0.20347 A56 A17 D39 A14 D11 1 -0.19530 0.19436 -0.19304 -0.17679 0.17358 RFO step: Lambda0=1.317344382D-02 Lambda=-2.31087371D-01. 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)= 0.02280154 RMS(Int)= 0.00065255 Iteration 2 RMS(Cart)= 0.00055809 RMS(Int)= 0.00040286 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00040286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08071 0.00813 0.00000 0.00430 0.00430 2.08501 R2 2.53640 0.07849 0.00000 0.03550 0.03526 2.57165 R3 2.80027 0.02629 0.00000 0.01538 0.01464 2.81492 R4 2.89538 0.13448 0.00000 0.09354 0.09423 2.98961 R5 2.07854 0.00642 0.00000 -0.00159 -0.00159 2.07695 R6 2.73587 0.02222 0.00000 -0.02575 -0.02622 2.70964 R7 2.07853 -0.01028 0.00000 -0.00279 -0.00280 2.07573 R8 2.53638 0.06888 0.00000 0.01881 0.01854 2.55492 R9 3.40640 0.13413 0.00000 0.17419 0.17453 3.58092 R10 3.92105 0.10211 0.00000 0.10233 0.10241 4.02346 R11 2.08070 0.01015 0.00000 0.00291 0.00291 2.08361 R12 2.80029 0.02750 0.00000 0.01211 0.01174 2.81203 R13 2.69723 0.06932 0.00000 0.08098 0.08090 2.77813 R14 2.87444 0.02137 0.00000 0.00440 0.00411 2.87854 R15 2.12692 0.00104 0.00000 -0.00099 -0.00099 2.12593 R16 2.12692 0.00438 0.00000 -0.00003 -0.00003 2.12689 R17 3.43954 0.09097 0.00000 0.10338 0.10329 3.54283 R18 2.12692 0.00444 0.00000 0.00111 0.00111 2.12803 R19 2.12692 0.00107 0.00000 0.00004 0.00004 2.12696 R20 3.41015 0.07135 0.00000 0.05859 0.05858 3.46873 R21 2.29893 0.01487 0.00000 0.00269 0.00269 2.30162 R22 2.66313 0.01098 0.00000 0.00557 0.00548 2.66861 R23 2.82987 0.01620 0.00000 -0.00906 -0.00909 2.82078 R24 2.66324 0.01313 0.00000 -0.00809 -0.00813 2.65511 R25 2.54876 0.04995 0.00000 0.01638 0.01724 2.56600 R26 2.06073 0.03794 0.00000 0.00678 0.00716 2.06789 R27 2.82961 0.01780 0.00000 0.01347 0.01353 2.84314 R28 2.29893 0.01188 0.00000 0.00213 0.00213 2.30106 R29 2.06081 0.04194 0.00000 -0.01393 -0.01351 2.04730 A1 2.11889 -0.00202 0.00000 -0.01082 -0.01112 2.10777 A2 2.01093 -0.00610 0.00000 -0.00418 -0.00480 2.00613 A3 1.58298 0.00909 0.00000 -0.02000 -0.01970 1.56328 A4 2.15337 0.00812 0.00000 0.01500 0.01464 2.16801 A5 1.81772 0.00348 0.00000 0.04969 0.04942 1.86714 A6 2.12740 0.01136 0.00000 0.00101 0.00111 2.12851 A7 2.10628 -0.02007 0.00000 -0.01712 -0.01752 2.08876 A8 2.04950 0.00872 0.00000 0.01611 0.01619 2.06569 A9 2.04951 -0.00118 0.00000 -0.00520 -0.00524 2.04427 A10 2.10628 0.00591 0.00000 0.01024 0.01019 2.11647 A11 1.52799 0.03046 0.00000 0.00830 0.00844 1.53643 A12 2.12739 -0.00474 0.00000 -0.00504 -0.00556 2.12183 A13 1.96230 -0.02862 0.00000 -0.02543 -0.02560 1.93670 A14 1.23577 -0.00461 0.00000 -0.01155 -0.01156 1.22422 A15 2.11888 0.00226 0.00000 -0.00294 -0.00293 2.11595 A16 2.15337 -0.00255 0.00000 0.00359 0.00353 2.15690 A17 1.77060 0.00100 0.00000 0.01545 0.01533 1.78594 A18 2.01093 0.00029 0.00000 -0.00065 -0.00064 2.01029 A19 1.59175 -0.00485 0.00000 -0.00878 -0.00871 1.58304 A20 2.02354 0.00429 0.00000 -0.00941 -0.00950 2.01404 A21 1.88542 -0.01557 0.00000 -0.00319 -0.00311 1.88230 A22 1.88542 0.01814 0.00000 0.01605 0.01574 1.90116 A23 1.90307 0.00129 0.00000 0.00758 0.00759 1.91066 A24 1.90307 -0.00719 0.00000 -0.00962 -0.00924 1.89382 A25 1.92065 -0.00760 0.00000 0.01372 0.01378 1.93443 A26 1.85625 -0.00134 0.00000 -0.00071 -0.00075 1.85550 A27 2.45923 0.00603 0.00000 -0.02152 -0.02163 2.43760 A28 1.03324 -0.00259 0.00000 -0.00702 -0.00672 1.02653 A29 2.02353 0.00430 0.00000 -0.00230 -0.00253 2.02100 A30 1.88541 0.00649 0.00000 0.00981 0.00973 1.89514 A31 1.88541 -0.00633 0.00000 -0.00535 -0.00523 1.88018 A32 1.90306 -0.00364 0.00000 -0.00573 -0.00559 1.89747 A33 1.90306 -0.00002 0.00000 0.00588 0.00598 1.90904 A34 1.91791 0.00095 0.00000 -0.01111 -0.01136 1.90655 A35 1.85628 -0.00120 0.00000 -0.00236 -0.00237 1.85391 A36 1.10313 0.00044 0.00000 -0.00267 -0.00254 1.10059 A37 2.45993 -0.00063 0.00000 0.00597 0.00605 2.46598 A38 2.04291 0.00058 0.00000 -0.00555 -0.00555 2.03736 A39 2.35064 0.00421 0.00000 0.00672 0.00672 2.35736 A40 1.88964 -0.00480 0.00000 -0.00117 -0.00123 1.88840 A41 1.87634 0.01449 0.00000 0.00159 0.00152 1.87786 A42 1.42486 0.01097 0.00000 -0.00518 -0.00526 1.41961 A43 1.65517 0.00163 0.00000 -0.02081 -0.02027 1.63490 A44 1.61168 -0.01589 0.00000 -0.02886 -0.02893 1.58275 A45 1.88451 -0.00071 0.00000 0.00807 0.00773 1.89224 A46 2.12268 0.00589 0.00000 -0.00804 -0.00853 2.11416 A47 2.27599 -0.00518 0.00000 -0.00005 -0.00114 2.27484 A48 1.88965 -0.00293 0.00000 0.00600 0.00608 1.89573 A49 2.04270 0.00016 0.00000 0.00527 0.00521 2.04791 A50 2.35084 0.00277 0.00000 -0.01127 -0.01132 2.33952 A51 1.88464 -0.00605 0.00000 -0.01450 -0.01495 1.86969 A52 2.27528 -0.02351 0.00000 0.03637 0.03535 2.31062 A53 2.12327 0.02956 0.00000 -0.02188 -0.02256 2.10071 A54 1.64586 0.02191 0.00000 0.02422 0.02440 1.67026 A55 1.91820 0.01646 0.00000 0.00627 0.00667 1.92487 A56 1.55208 0.02938 0.00000 -0.04188 -0.04158 1.51051 A57 1.88794 0.02348 0.00000 -0.05188 -0.05123 1.83671 D1 0.00000 0.00869 0.00000 0.02663 0.02635 0.02635 D2 3.14159 -0.01259 0.00000 0.00307 0.00302 -3.13857 D3 3.14159 -0.00313 0.00000 -0.03037 -0.03074 3.11085 D4 0.00000 -0.02442 0.00000 -0.05393 -0.05407 -0.05407 D5 -1.74021 -0.00403 0.00000 0.02212 0.02226 -1.71794 D6 1.40139 -0.02531 0.00000 -0.00144 -0.00106 1.40032 D7 3.14159 -0.00866 0.00000 -0.01429 -0.01436 3.12724 D8 1.00064 -0.00110 0.00000 -0.01517 -0.01528 0.98537 D9 -1.00064 -0.00084 0.00000 -0.02087 -0.02084 -1.02148 D10 0.00000 0.00249 0.00000 0.03949 0.03974 0.03974 D11 -2.14095 0.01005 0.00000 0.03862 0.03882 -2.10213 D12 2.14095 0.01032 0.00000 0.03291 0.03326 2.17420 D13 -2.26129 0.00535 0.00000 -0.02286 -0.02263 -2.28391 D14 -0.11949 0.00664 0.00000 -0.03157 -0.03199 -0.15148 D15 3.14159 0.03541 0.00000 0.06350 0.06329 -3.07830 D16 0.00000 0.03223 0.00000 0.02651 0.02632 0.02632 D17 -1.15046 0.01925 0.00000 0.03805 0.03777 -1.11268 D18 0.00000 0.01505 0.00000 0.04096 0.04080 0.04080 D19 3.14159 0.01187 0.00000 0.00397 0.00383 -3.13777 D20 1.99114 -0.00111 0.00000 0.01552 0.01528 2.00642 D21 3.14159 -0.01988 0.00000 0.00409 0.00402 -3.13757 D22 0.00000 -0.01731 0.00000 0.01402 0.01380 0.01380 D23 -1.42158 -0.02442 0.00000 0.00261 0.00251 -1.41906 D24 0.00000 -0.02320 0.00000 -0.03457 -0.03460 -0.03460 D25 3.14159 -0.02063 0.00000 -0.02465 -0.02482 3.11677 D26 1.72002 -0.02775 0.00000 -0.03605 -0.03611 1.68391 D27 -1.83304 0.01259 0.00000 0.00117 0.00115 -1.83189 D28 1.30855 0.01515 0.00000 0.01110 0.01093 1.31948 D29 -0.11302 0.00804 0.00000 -0.00031 -0.00036 -0.11338 D30 -1.85510 -0.00742 0.00000 0.01083 0.01071 -1.84440 D31 0.02101 -0.00788 0.00000 0.02143 0.02107 0.04208 D32 2.30532 -0.01526 0.00000 0.01448 0.01442 2.31974 D33 0.21762 -0.00017 0.00000 0.00432 0.00422 0.22185 D34 2.09373 -0.00063 0.00000 0.01492 0.01459 2.10832 D35 -1.90514 -0.00800 0.00000 0.00797 0.00793 -1.89720 D36 2.26807 -0.00159 0.00000 0.00003 0.00004 2.26811 D37 -2.13900 -0.00205 0.00000 0.01063 0.01040 -2.12860 D38 0.14531 -0.00942 0.00000 0.00368 0.00374 0.14906 D39 0.00000 -0.00431 0.00000 -0.02549 -0.02548 -0.02548 D40 -2.14093 -0.00763 0.00000 -0.02408 -0.02402 -2.16495 D41 2.14093 -0.00631 0.00000 -0.02359 -0.02350 2.11743 D42 3.14159 -0.00188 0.00000 -0.01613 -0.01624 3.12535 D43 1.00066 -0.00521 0.00000 -0.01472 -0.01478 0.98588 D44 -1.00066 -0.00389 0.00000 -0.01422 -0.01426 -1.01492 D45 0.17749 -0.00893 0.00000 0.00868 0.00877 0.18626 D46 2.31397 -0.00768 0.00000 0.00579 0.00582 2.31979 D47 0.00000 0.01174 0.00000 0.00002 0.00006 0.00006 D48 2.13161 0.02049 0.00000 0.00681 0.00668 2.13829 D49 -2.13161 0.01705 0.00000 0.00407 0.00405 -2.12756 D50 0.95310 0.02071 0.00000 0.01362 0.01332 0.96642 D51 2.13163 -0.00475 0.00000 -0.00491 -0.00485 2.12678 D52 -2.01995 0.00400 0.00000 0.00188 0.00177 -2.01818 D53 0.00002 0.00056 0.00000 -0.00085 -0.00086 -0.00084 D54 3.08473 0.00421 0.00000 0.00869 0.00841 3.09313 D55 -2.13163 -0.00960 0.00000 -0.00687 -0.00670 -2.13832 D56 -0.00002 -0.00084 0.00000 -0.00008 -0.00007 -0.00009 D57 2.01995 -0.00429 0.00000 -0.00281 -0.00271 2.01724 D58 -1.17853 -0.00063 0.00000 0.00673 0.00656 -1.17196 D59 -1.02837 -0.01563 0.00000 -0.01395 -0.01360 -1.04197 D60 1.10324 -0.00687 0.00000 -0.00717 -0.00698 1.09626 D61 3.12321 -0.01032 0.00000 -0.00990 -0.00961 3.11359 D62 -0.07527 -0.00666 0.00000 -0.00036 -0.00035 -0.07562 D63 0.60532 0.00779 0.00000 0.00622 0.00522 0.61054 D64 -2.56386 -0.00870 0.00000 -0.00654 -0.00675 -2.57061 D65 2.36396 0.00264 0.00000 -0.01443 -0.01515 2.34881 D66 -0.48276 0.00369 0.00000 0.01188 0.01238 -0.47038 D67 -2.26094 0.00818 0.00000 0.01428 0.01443 -2.24651 D68 2.57343 0.00925 0.00000 0.02577 0.02592 2.59935 D69 -3.14148 0.00519 0.00000 -0.00636 -0.00609 3.13562 D70 -0.00012 -0.00647 0.00000 -0.01593 -0.01597 -0.01609 D71 -1.52899 0.00501 0.00000 -0.00143 -0.00124 -1.53023 D72 3.14152 -0.00031 0.00000 0.02335 0.02307 -3.11859 D73 -0.00019 -0.00805 0.00000 -0.03752 -0.03722 -0.03741 D74 1.61290 0.01961 0.00000 0.01056 0.01126 1.62416 D75 0.00022 0.01429 0.00000 0.03534 0.03557 0.03579 D76 -3.14149 0.00655 0.00000 -0.02553 -0.02472 3.11698 D77 -0.00002 -0.00280 0.00000 -0.00703 -0.00718 -0.00719 D78 -3.14144 0.00756 0.00000 -0.00244 -0.00199 3.13976 D79 -1.44470 -0.02762 0.00000 -0.02694 -0.02683 -1.47153 D80 1.69699 -0.04065 0.00000 0.04461 0.04581 1.74280 D81 -0.00023 -0.01560 0.00000 -0.03862 -0.03865 -0.03887 D82 3.14147 -0.02862 0.00000 0.03293 0.03399 -3.10773 D83 3.14150 -0.00694 0.00000 0.02945 0.02907 -3.11262 D84 0.00000 -0.01997 0.00000 0.10100 0.10171 0.10171 D85 -0.12932 0.00818 0.00000 -0.00005 -0.00013 -0.12945 D86 -1.03882 0.01649 0.00000 0.00953 0.00918 -1.02964 D87 -1.55387 0.00537 0.00000 0.02343 0.02318 -1.53069 D88 -2.46337 0.01368 0.00000 0.03301 0.03249 -2.43088 D89 1.58758 -0.00430 0.00000 -0.05261 -0.05189 1.53569 D90 0.67808 0.00401 0.00000 -0.04303 -0.04258 0.63550 D91 0.00016 0.01201 0.00000 0.02981 0.02973 0.02989 D92 -3.14152 0.02367 0.00000 -0.03423 -0.03243 3.10923 D93 3.14154 -0.00097 0.00000 0.02407 0.02332 -3.11833 D94 -0.00014 0.01069 0.00000 -0.03997 -0.03884 -0.03898 D95 -1.55674 0.03543 0.00000 -0.02894 -0.03084 -1.58757 D96 -0.70680 0.01639 0.00000 -0.05947 -0.05961 -0.76641 D97 1.58497 0.02088 0.00000 0.05101 0.04963 1.63460 D98 2.43491 0.00184 0.00000 0.02048 0.02086 2.45576 Item Value Threshold Converged? Maximum Force 0.134482 0.000450 NO RMS Force 0.024745 0.000300 NO Maximum Displacement 0.152286 0.001800 NO RMS Displacement 0.023014 0.001200 NO Predicted change in Energy=-7.110633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007892 -0.001944 -0.011654 2 1 0 0.013989 0.003962 1.091650 3 6 0 1.171872 0.053230 -0.714536 4 1 0 2.151309 0.080586 -0.216625 5 6 0 1.136542 0.047939 -2.147971 6 1 0 2.101395 0.031913 -2.672713 7 6 0 -0.035763 0.019386 -2.820874 8 1 0 -0.062273 0.011543 -3.923126 9 6 0 -1.346214 -0.003058 -0.632362 10 6 0 -1.366704 0.008563 -2.155439 11 1 0 -1.904760 0.892485 -0.242947 12 1 0 -1.911211 -0.908245 -0.274346 13 1 0 -1.940892 -0.890563 -2.515983 14 1 0 -1.936671 0.910287 -2.514420 15 8 0 2.321589 -2.181289 -3.571957 16 6 0 1.761783 -2.062576 -2.496800 17 8 0 2.531316 -2.340623 -1.345834 18 6 0 0.384805 -1.689181 -2.057902 19 6 0 1.708207 -2.137609 -0.225398 20 6 0 0.349859 -1.698572 -0.700515 21 1 0 -0.383914 -1.408452 -2.784338 22 8 0 2.199356 -2.331702 0.871789 23 1 0 -0.446830 -1.517053 0.010867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103337 0.000000 3 C 1.360859 2.146026 0.000000 4 H 2.154777 2.507108 1.099073 0.000000 5 C 2.416649 3.428879 1.433880 2.181953 0.000000 6 H 3.386021 4.304472 2.167701 2.457078 1.098432 7 C 2.809639 3.912871 2.428206 3.401344 1.352003 8 H 3.912124 5.015362 3.438008 4.317738 2.142348 9 C 1.489591 2.196002 2.520055 3.523138 2.909253 10 C 2.546652 3.528445 2.919343 4.017538 2.503567 11 H 2.124085 2.500445 3.223726 4.136614 3.686719 12 H 2.138538 2.530704 3.259386 4.181530 3.703183 13 H 3.295310 4.199614 3.718233 4.793359 3.238337 14 H 3.298079 4.198838 3.692853 4.762336 3.212875 15 O 4.772683 5.643543 3.805231 4.050103 2.898539 16 C 3.674002 4.494701 2.828620 3.153423 2.228650 17 O 3.690139 4.216081 2.824386 2.698476 2.879939 18 C 2.678799 3.594985 2.336686 3.105304 1.894942 19 C 2.738216 3.031719 2.307962 2.262036 2.966431 20 C 1.862799 2.494651 1.935126 2.577747 2.400897 21 H 3.133616 4.144457 2.973392 3.903555 2.199506 22 O 3.318247 3.206164 3.043033 2.646901 3.988887 23 H 1.582035 1.921961 2.369007 3.058518 3.101105 6 7 8 9 10 6 H 0.000000 7 C 2.142324 0.000000 8 H 2.499081 1.102599 0.000000 9 C 4.006278 2.550954 3.532399 0.000000 10 C 3.506541 1.488061 2.196876 1.523259 0.000000 11 H 4.763783 3.301690 4.208864 1.124996 2.174500 12 H 4.768340 3.295847 4.192633 1.125504 2.162299 13 H 4.149170 2.133187 2.514569 2.165487 1.126105 14 H 4.135526 2.121573 2.511088 2.173701 1.125537 15 O 2.399039 3.311225 3.258010 5.180607 4.517243 16 C 2.129123 2.769614 3.108626 4.168620 3.767437 17 O 2.752157 3.786196 4.347623 4.583502 4.622629 18 C 2.507356 1.917865 2.563474 2.805638 2.441236 19 C 3.294051 3.798757 4.628892 3.748522 4.217368 20 C 3.154683 2.756085 3.671453 2.399183 2.824483 21 H 2.874696 1.470125 1.848426 2.744477 1.835571 22 O 4.261428 4.915193 5.796289 4.500680 5.230462 23 H 4.011776 3.247826 4.238017 1.874784 2.804738 11 12 13 14 15 11 H 0.000000 12 H 1.801015 0.000000 13 H 2.889163 2.241903 0.000000 14 H 2.271767 2.885418 1.800856 0.000000 15 O 6.196163 5.514661 4.577095 5.367402 0.000000 16 C 5.220707 4.445523 3.883785 4.745186 1.217965 17 O 5.598939 4.789138 4.844850 5.647736 2.241651 18 C 3.898868 3.010420 2.501299 3.514953 2.507123 19 C 4.715434 3.822816 4.485290 5.273939 3.402588 20 C 3.465004 2.432833 3.032547 3.914667 3.516521 21 H 3.750460 2.980420 1.662649 2.803651 2.921878 22 O 5.336833 4.498513 5.540355 6.251689 4.447971 23 H 2.827694 1.611336 3.001613 3.806399 4.576241 16 17 18 19 20 16 C 0.000000 17 O 1.412167 0.000000 18 C 1.492690 2.353493 0.000000 19 C 2.273272 1.405026 2.304463 0.000000 20 C 2.313584 2.363773 1.357870 1.504526 0.000000 21 H 2.261542 3.381835 1.094279 3.384791 2.228208 22 O 3.407534 2.242348 3.505498 1.217669 2.508711 23 H 3.385847 3.374650 2.236303 2.255016 1.083387 21 22 23 21 H 0.000000 22 O 4.570879 0.000000 23 H 2.798021 2.899507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210999 -1.410669 0.481424 2 1 0 -1.159643 -2.511468 0.535797 3 6 0 -0.331613 -0.637646 1.175004 4 1 0 0.468719 -1.074618 1.788589 5 6 0 -0.421939 0.790879 1.090327 6 1 0 0.345693 1.373410 1.617538 7 6 0 -1.385795 1.390726 0.356109 8 1 0 -1.452514 2.489215 0.288314 9 6 0 -2.335865 -0.873810 -0.334260 10 6 0 -2.428092 0.645219 -0.400304 11 1 0 -3.293977 -1.289886 0.083495 12 1 0 -2.248943 -1.272413 -1.383221 13 1 0 -2.384632 0.963300 -1.479678 14 1 0 -3.432892 0.975472 -0.015409 15 8 0 1.776092 2.267834 -0.088145 16 6 0 1.301643 1.161425 -0.273067 17 8 0 2.139732 0.057536 -0.002421 18 6 0 -0.012599 0.642090 -0.753883 19 6 0 1.404695 -1.109509 -0.270426 20 6 0 0.025908 -0.714931 -0.725237 21 1 0 -0.832409 1.322322 -1.004168 22 8 0 1.965699 -2.176087 -0.096061 23 1 0 -0.693650 -1.472244 -1.012361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3870306 0.9845764 0.6774356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.7698232572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.247970049613 A.U. after 17 cycles Convg = 0.4802D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009355437 0.055625896 0.021086464 2 1 0.001619206 0.005856673 0.005648593 3 6 0.049978737 0.124054803 -0.006801930 4 1 0.003564433 0.008437067 0.001672421 5 6 0.062227843 0.123804377 0.017080603 6 1 0.006668410 0.015649011 -0.004045750 7 6 -0.021251370 0.070372873 -0.026333921 8 1 0.001751241 0.007113716 -0.007553235 9 6 -0.029145606 0.044018713 -0.009176541 10 6 -0.032553393 0.042707098 0.009088973 11 1 -0.000933837 0.001028366 -0.001326431 12 1 -0.013909906 0.004856534 -0.000012744 13 1 -0.012204770 0.003661954 0.000355814 14 1 -0.000964469 0.000861839 0.001269879 15 8 0.004807171 -0.004671592 -0.008743725 16 6 0.003157139 -0.042375480 0.003086703 17 8 0.001318717 -0.004402165 -0.001642562 18 6 0.000447420 -0.133923987 -0.040247803 19 6 -0.002259099 -0.024772085 -0.001229618 20 6 0.009054737 -0.126626015 0.041434350 21 1 -0.013360612 -0.091916060 -0.019642361 22 8 0.003963347 -0.003129680 0.006940394 23 1 -0.012619903 -0.076231855 0.019092426 ------------------------------------------------------------------- Cartesian Forces: Max 0.133923987 RMS 0.039806809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116446526 RMS 0.020479730 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05039 -0.00685 0.00058 0.00295 0.00850 Eigenvalues --- 0.01136 0.01216 0.01514 0.01755 0.01845 Eigenvalues --- 0.01944 0.02239 0.02434 0.02592 0.03277 Eigenvalues --- 0.03684 0.03868 0.03888 0.04287 0.04775 Eigenvalues --- 0.05335 0.05550 0.05843 0.06473 0.06620 Eigenvalues --- 0.07068 0.07144 0.07785 0.08092 0.08309 Eigenvalues --- 0.08978 0.11403 0.12250 0.12627 0.14970 Eigenvalues --- 0.15553 0.16671 0.17953 0.19979 0.24404 Eigenvalues --- 0.26807 0.29185 0.30908 0.31254 0.31331 Eigenvalues --- 0.31739 0.34325 0.34818 0.35391 0.35617 Eigenvalues --- 0.37285 0.37558 0.38190 0.39058 0.40240 Eigenvalues --- 0.41420 0.43444 0.52932 0.64140 0.67246 Eigenvalues --- 0.75458 1.19202 1.20439 Eigenvectors required to have negative eigenvalues: A5 D4 D10 D22 D17 1 0.23487 -0.22149 0.21280 0.20462 0.20145 A17 D39 A56 A14 D11 1 0.19689 -0.19534 -0.18858 -0.17748 0.17584 RFO step: Lambda0=1.164841088D-02 Lambda=-1.89098504D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.02254237 RMS(Int)= 0.00073285 Iteration 2 RMS(Cart)= 0.00062724 RMS(Int)= 0.00046255 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00046255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08501 0.00569 0.00000 0.00337 0.00337 2.08838 R2 2.57165 0.05648 0.00000 0.03025 0.03001 2.60166 R3 2.81492 0.01897 0.00000 0.01115 0.01041 2.82533 R4 2.98961 0.11422 0.00000 0.09655 0.09723 3.08684 R5 2.07695 0.00414 0.00000 -0.00193 -0.00193 2.07501 R6 2.70964 0.01677 0.00000 -0.02530 -0.02582 2.68382 R7 2.07573 -0.00673 0.00000 -0.00155 -0.00157 2.07417 R8 2.55492 0.05065 0.00000 0.01599 0.01575 2.57066 R9 3.58092 0.11645 0.00000 0.16366 0.16397 3.74489 R10 4.02346 0.08651 0.00000 0.10316 0.10329 4.12675 R11 2.08361 0.00746 0.00000 0.00209 0.00209 2.08570 R12 2.81203 0.01960 0.00000 0.00809 0.00767 2.81970 R13 2.77813 0.06306 0.00000 0.08341 0.08330 2.86143 R14 2.87854 0.01522 0.00000 0.00227 0.00192 2.88046 R15 2.12593 0.00082 0.00000 -0.00102 -0.00102 2.12491 R16 2.12689 0.00307 0.00000 -0.00045 -0.00045 2.12645 R17 3.54283 0.07790 0.00000 0.11130 0.11119 3.65402 R18 2.12803 0.00319 0.00000 0.00075 0.00075 2.12878 R19 2.12696 0.00077 0.00000 0.00001 0.00001 2.12696 R20 3.46873 0.06240 0.00000 0.06283 0.06280 3.53153 R21 2.30162 0.01038 0.00000 0.00196 0.00196 2.30358 R22 2.66861 0.00736 0.00000 0.00391 0.00381 2.67242 R23 2.82078 0.01143 0.00000 -0.01010 -0.01017 2.81060 R24 2.65511 0.00993 0.00000 -0.00706 -0.00709 2.64803 R25 2.56600 0.03602 0.00000 0.01765 0.01865 2.58465 R26 2.06789 0.02877 0.00000 0.00522 0.00558 2.07347 R27 2.84314 0.01049 0.00000 0.01122 0.01128 2.85443 R28 2.30106 0.00835 0.00000 0.00165 0.00165 2.30271 R29 2.04730 0.03145 0.00000 -0.01598 -0.01548 2.03182 A1 2.10777 -0.00203 0.00000 -0.01165 -0.01195 2.09582 A2 2.00613 -0.00497 0.00000 -0.00429 -0.00504 2.00109 A3 1.56328 0.00708 0.00000 -0.02082 -0.02052 1.54276 A4 2.16801 0.00650 0.00000 0.01315 0.01270 2.18070 A5 1.86714 0.00403 0.00000 0.05112 0.05082 1.91796 A6 2.12851 0.00801 0.00000 -0.00116 -0.00102 2.12749 A7 2.08876 -0.01603 0.00000 -0.01570 -0.01618 2.07258 A8 2.06569 0.00766 0.00000 0.01640 0.01651 2.08219 A9 2.04427 0.00038 0.00000 -0.00331 -0.00327 2.04100 A10 2.11647 0.00488 0.00000 0.00748 0.00739 2.12386 A11 1.53643 0.02415 0.00000 0.00659 0.00672 1.54315 A12 2.12183 -0.00538 0.00000 -0.00525 -0.00568 2.11615 A13 1.93670 -0.02470 0.00000 -0.02184 -0.02203 1.91467 A14 1.22422 -0.00321 0.00000 -0.01093 -0.01091 1.21331 A15 2.11595 0.00126 0.00000 -0.00431 -0.00432 2.11163 A16 2.15690 -0.00197 0.00000 0.00435 0.00430 2.16120 A17 1.78594 0.00133 0.00000 0.01425 0.01418 1.80011 A18 2.01029 0.00068 0.00000 -0.00013 -0.00013 2.01017 A19 1.58304 -0.00405 0.00000 -0.00726 -0.00720 1.57584 A20 2.01404 0.00313 0.00000 -0.00931 -0.00939 2.00465 A21 1.88230 -0.01250 0.00000 -0.00169 -0.00162 1.88069 A22 1.90116 0.01527 0.00000 0.01361 0.01325 1.91441 A23 1.91066 0.00122 0.00000 0.00753 0.00753 1.91819 A24 1.89382 -0.00610 0.00000 -0.00896 -0.00853 1.88530 A25 1.93443 -0.00621 0.00000 0.01439 0.01448 1.94890 A26 1.85550 -0.00123 0.00000 -0.00042 -0.00047 1.85503 A27 2.43760 0.00463 0.00000 -0.02226 -0.02237 2.41523 A28 1.02653 -0.00258 0.00000 -0.00772 -0.00738 1.01914 A29 2.02100 0.00275 0.00000 -0.00260 -0.00291 2.01810 A30 1.89514 0.00614 0.00000 0.00877 0.00868 1.90382 A31 1.88018 -0.00530 0.00000 -0.00446 -0.00432 1.87586 A32 1.89747 -0.00327 0.00000 -0.00559 -0.00537 1.89210 A33 1.90904 0.00055 0.00000 0.00633 0.00643 1.91546 A34 1.90655 -0.00048 0.00000 -0.01367 -0.01393 1.89262 A35 1.85391 -0.00113 0.00000 -0.00243 -0.00244 1.85147 A36 1.10059 0.00002 0.00000 -0.00266 -0.00251 1.09808 A37 2.46598 0.00019 0.00000 0.00799 0.00806 2.47404 A38 2.03736 0.00048 0.00000 -0.00477 -0.00476 2.03260 A39 2.35736 0.00321 0.00000 0.00551 0.00553 2.36289 A40 1.88840 -0.00380 0.00000 -0.00083 -0.00091 1.88750 A41 1.87786 0.01021 0.00000 0.00067 0.00065 1.87851 A42 1.41961 0.00851 0.00000 -0.00429 -0.00430 1.41531 A43 1.63490 0.00087 0.00000 -0.01812 -0.01749 1.61742 A44 1.58275 -0.01382 0.00000 -0.02360 -0.02376 1.55899 A45 1.89224 -0.00082 0.00000 0.00747 0.00722 1.89947 A46 2.11416 0.00402 0.00000 -0.00717 -0.00753 2.10662 A47 2.27484 -0.00371 0.00000 -0.00359 -0.00429 2.27055 A48 1.89573 -0.00194 0.00000 0.00660 0.00673 1.90246 A49 2.04791 -0.00048 0.00000 0.00377 0.00369 2.05160 A50 2.33952 0.00238 0.00000 -0.01039 -0.01046 2.32907 A51 1.86969 -0.00416 0.00000 -0.01543 -0.01590 1.85379 A52 2.31062 -0.01757 0.00000 0.03677 0.03521 2.34583 A53 2.10071 0.02246 0.00000 -0.02615 -0.02673 2.07398 A54 1.67026 0.01758 0.00000 0.01929 0.01949 1.68975 A55 1.92487 0.01292 0.00000 0.00393 0.00434 1.92921 A56 1.51051 0.02264 0.00000 -0.04990 -0.04943 1.46107 A57 1.83671 0.01770 0.00000 -0.05831 -0.05745 1.77927 D1 0.02635 0.00818 0.00000 0.02563 0.02530 0.05165 D2 -3.13857 -0.01012 0.00000 0.00215 0.00210 -3.13647 D3 3.11085 -0.00314 0.00000 -0.03668 -0.03709 3.07376 D4 -0.05407 -0.02144 0.00000 -0.06016 -0.06029 -0.11436 D5 -1.71794 -0.00237 0.00000 0.02254 0.02276 -1.69519 D6 1.40032 -0.02067 0.00000 -0.00093 -0.00044 1.39988 D7 3.12724 -0.00664 0.00000 -0.01447 -0.01458 3.11265 D8 0.98537 -0.00073 0.00000 -0.01658 -0.01671 0.96866 D9 -1.02148 -0.00055 0.00000 -0.02221 -0.02216 -1.04365 D10 0.03974 0.00403 0.00000 0.04484 0.04505 0.08479 D11 -2.10213 0.00993 0.00000 0.04273 0.04293 -2.05921 D12 2.17420 0.01012 0.00000 0.03710 0.03747 2.21167 D13 -2.28391 0.00427 0.00000 -0.02272 -0.02238 -2.30629 D14 -0.15148 0.00537 0.00000 -0.03313 -0.03353 -0.18502 D15 -3.07830 0.02986 0.00000 0.06143 0.06125 -3.01705 D16 0.02632 0.02597 0.00000 0.02846 0.02828 0.05460 D17 -1.11268 0.01489 0.00000 0.03958 0.03927 -1.07341 D18 0.04080 0.01223 0.00000 0.03858 0.03844 0.07925 D19 -3.13777 0.00835 0.00000 0.00562 0.00548 -3.13229 D20 2.00642 -0.00274 0.00000 0.01673 0.01647 2.02289 D21 -3.13757 -0.01627 0.00000 0.00339 0.00329 -3.13428 D22 0.01380 -0.01306 0.00000 0.01573 0.01547 0.02927 D23 -1.41906 -0.01992 0.00000 0.00246 0.00233 -1.41673 D24 -0.03460 -0.02019 0.00000 -0.03099 -0.03102 -0.06563 D25 3.11677 -0.01698 0.00000 -0.01865 -0.01884 3.09793 D26 1.68391 -0.02384 0.00000 -0.03192 -0.03199 1.65192 D27 -1.83189 0.00987 0.00000 -0.00010 -0.00008 -1.83198 D28 1.31948 0.01308 0.00000 0.01224 0.01210 1.33158 D29 -0.11338 0.00623 0.00000 -0.00103 -0.00105 -0.11443 D30 -1.84440 -0.00602 0.00000 0.01043 0.01025 -1.83415 D31 0.04208 -0.00682 0.00000 0.02044 0.02005 0.06213 D32 2.31974 -0.01179 0.00000 0.01333 0.01320 2.33294 D33 0.22185 0.00030 0.00000 0.00592 0.00582 0.22767 D34 2.10832 -0.00049 0.00000 0.01593 0.01563 2.12395 D35 -1.89720 -0.00547 0.00000 0.00882 0.00877 -1.88843 D36 2.26811 -0.00119 0.00000 0.00208 0.00205 2.27016 D37 -2.12860 -0.00199 0.00000 0.01209 0.01186 -2.11674 D38 0.14906 -0.00696 0.00000 0.00497 0.00501 0.15407 D39 -0.02548 -0.00493 0.00000 -0.02834 -0.02829 -0.05377 D40 -2.16495 -0.00740 0.00000 -0.02605 -0.02599 -2.19094 D41 2.11743 -0.00645 0.00000 -0.02534 -0.02527 2.09217 D42 3.12535 -0.00190 0.00000 -0.01665 -0.01673 3.10862 D43 0.98588 -0.00438 0.00000 -0.01437 -0.01442 0.97146 D44 -1.01492 -0.00342 0.00000 -0.01366 -0.01370 -1.02862 D45 0.18626 -0.00669 0.00000 0.00945 0.00954 0.19581 D46 2.31979 -0.00625 0.00000 0.00523 0.00526 2.32506 D47 0.00006 0.00930 0.00000 -0.00037 -0.00033 -0.00028 D48 2.13829 0.01676 0.00000 0.00494 0.00481 2.14310 D49 -2.12756 0.01391 0.00000 0.00240 0.00241 -2.12515 D50 0.96642 0.01762 0.00000 0.01214 0.01180 0.97821 D51 2.12678 -0.00397 0.00000 -0.00334 -0.00331 2.12346 D52 -2.01818 0.00349 0.00000 0.00196 0.00183 -2.01635 D53 -0.00084 0.00063 0.00000 -0.00057 -0.00057 -0.00142 D54 3.09313 0.00434 0.00000 0.00917 0.00882 3.10195 D55 -2.13832 -0.00815 0.00000 -0.00472 -0.00456 -2.14288 D56 -0.00009 -0.00069 0.00000 0.00058 0.00058 0.00050 D57 2.01724 -0.00355 0.00000 -0.00195 -0.00182 2.01543 D58 -1.17196 0.00016 0.00000 0.00779 0.00758 -1.16439 D59 -1.04197 -0.01363 0.00000 -0.01278 -0.01239 -1.05436 D60 1.09626 -0.00617 0.00000 -0.00748 -0.00725 1.08901 D61 3.11359 -0.00903 0.00000 -0.01001 -0.00965 3.10394 D62 -0.07562 -0.00532 0.00000 -0.00027 -0.00026 -0.07587 D63 0.61054 0.00739 0.00000 0.01038 0.00924 0.61978 D64 -2.57061 -0.00688 0.00000 -0.00223 -0.00251 -2.57312 D65 2.34881 0.00274 0.00000 -0.01049 -0.01131 2.33749 D66 -0.47038 0.00211 0.00000 0.00540 0.00607 -0.46430 D67 -2.24651 0.00565 0.00000 0.00638 0.00659 -2.23992 D68 2.59935 0.00771 0.00000 0.01956 0.01980 2.61916 D69 3.13562 0.00303 0.00000 -0.00617 -0.00590 3.12972 D70 -0.01609 -0.00539 0.00000 -0.01375 -0.01383 -0.02992 D71 -1.53023 0.00416 0.00000 0.00032 0.00060 -1.52963 D72 -3.11859 0.00031 0.00000 0.02212 0.02179 -3.09680 D73 -0.03741 -0.00777 0.00000 -0.02887 -0.02860 -0.06601 D74 1.62416 0.01484 0.00000 0.01001 0.01082 1.63498 D75 0.03579 0.01099 0.00000 0.03180 0.03201 0.06780 D76 3.11698 0.00291 0.00000 -0.01918 -0.01838 3.09860 D77 -0.00719 -0.00178 0.00000 -0.00727 -0.00737 -0.01456 D78 3.13976 0.00606 0.00000 -0.00374 -0.00316 3.13660 D79 -1.47153 -0.02096 0.00000 -0.02445 -0.02444 -1.49598 D80 1.74280 -0.03436 0.00000 0.05796 0.05926 1.80206 D81 -0.03887 -0.01172 0.00000 -0.03476 -0.03474 -0.07361 D82 -3.10773 -0.02512 0.00000 0.04764 0.04896 -3.05876 D83 -3.11262 -0.00302 0.00000 0.02261 0.02201 -3.09061 D84 0.10171 -0.01642 0.00000 0.10501 0.10572 0.20743 D85 -0.12945 0.00633 0.00000 -0.00095 -0.00098 -0.13044 D86 -1.02964 0.01514 0.00000 0.01226 0.01190 -1.01774 D87 -1.53069 0.00517 0.00000 0.01784 0.01769 -1.51299 D88 -2.43088 0.01397 0.00000 0.03105 0.03058 -2.40030 D89 1.53569 -0.00468 0.00000 -0.04527 -0.04432 1.49137 D90 0.63550 0.00412 0.00000 -0.03206 -0.03144 0.60406 D91 0.02989 0.00863 0.00000 0.02705 0.02692 0.05680 D92 3.10923 0.01828 0.00000 -0.04039 -0.03823 3.07100 D93 -3.11833 -0.00108 0.00000 0.02276 0.02186 -3.09647 D94 -0.03898 0.00857 0.00000 -0.04467 -0.04329 -0.08228 D95 -1.58757 0.02930 0.00000 -0.03921 -0.04144 -1.62902 D96 -0.76641 0.01219 0.00000 -0.07038 -0.07059 -0.83700 D97 1.63460 0.01562 0.00000 0.05126 0.04960 1.68420 D98 2.45576 -0.00149 0.00000 0.02008 0.02045 2.47621 Item Value Threshold Converged? Maximum Force 0.116447 0.000450 NO RMS Force 0.020480 0.000300 NO Maximum Displacement 0.150903 0.001800 NO RMS Displacement 0.022810 0.001200 NO Predicted change in Energy=-5.813825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016786 -0.008480 -0.026386 2 1 0 0.029604 0.002542 1.078607 3 6 0 1.193883 0.105171 -0.731326 4 1 0 2.168378 0.160441 -0.228316 5 6 0 1.143947 0.094016 -2.150619 6 1 0 2.104020 0.064764 -2.681780 7 6 0 -0.036862 0.037451 -2.823672 8 1 0 -0.061898 0.022467 -3.926993 9 6 0 -1.349141 -0.006067 -0.634299 10 6 0 -1.372231 0.018787 -2.158195 11 1 0 -1.903522 0.884083 -0.228469 12 1 0 -1.917892 -0.914804 -0.292322 13 1 0 -1.951436 -0.877159 -2.519873 14 1 0 -1.940535 0.922329 -2.515244 15 8 0 2.325739 -2.194437 -3.561021 16 6 0 1.755970 -2.082484 -2.489201 17 8 0 2.523842 -2.362488 -1.335124 18 6 0 0.377711 -1.731038 -2.054494 19 6 0 1.700649 -2.162738 -0.218867 20 6 0 0.337473 -1.711355 -0.687490 21 1 0 -0.383034 -1.436225 -2.788164 22 8 0 2.185261 -2.360966 0.881450 23 1 0 -0.442030 -1.574784 0.040362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105123 0.000000 3 C 1.376740 2.154516 0.000000 4 H 2.167639 2.511441 1.098050 0.000000 5 C 2.406940 3.417313 1.420215 2.179248 0.000000 6 H 3.378317 4.295065 2.152732 2.456172 1.097601 7 C 2.798177 3.903001 2.428422 3.407944 1.360335 8 H 3.901523 5.006476 3.434547 4.321270 2.148182 9 C 1.495099 2.198877 2.547305 3.544784 2.919715 10 C 2.544547 3.527363 2.937407 4.034899 2.517314 11 H 2.127226 2.494502 3.233185 4.135702 3.688622 12 H 2.152933 2.552197 3.303970 4.225854 3.721000 13 H 3.293323 4.200887 3.749254 4.827081 3.265107 14 H 3.300292 4.200384 3.697930 4.763789 3.214512 15 O 4.754295 5.623620 3.817915 4.083765 2.936475 16 C 3.659468 4.478496 2.862150 3.211291 2.286124 17 O 3.679603 4.200082 2.867526 2.777867 2.933181 18 C 2.685274 3.597611 2.405946 3.181054 1.981711 19 C 2.741035 3.027254 2.379672 2.369814 3.022337 20 C 1.854638 2.480186 2.008763 2.658321 2.459779 21 H 3.134602 4.146353 3.015486 3.951185 2.253835 22 O 3.325754 3.204980 3.108972 2.754878 4.037909 23 H 1.633486 1.946368 2.468596 3.146017 3.178147 6 7 8 9 10 6 H 0.000000 7 C 2.145753 0.000000 8 H 2.498709 1.103706 0.000000 9 C 4.015162 2.552906 3.535483 0.000000 10 C 3.515761 1.492119 2.201280 1.524274 0.000000 11 H 4.769739 3.307005 4.220549 1.124456 2.180561 12 H 4.779627 3.294358 4.187364 1.125267 2.156575 13 H 4.166552 2.143455 2.521838 2.162626 1.126503 14 H 4.137823 2.121818 2.516359 2.179363 1.125541 15 O 2.434381 3.332700 3.278629 5.182607 4.532247 16 C 2.183781 2.796470 3.130928 4.170598 3.782929 17 O 2.807362 3.812176 4.369421 4.587360 4.639752 18 C 2.568761 1.972576 2.602745 2.823915 2.476880 19 C 3.345207 3.826851 4.651010 3.758329 4.238235 20 C 3.201949 2.785987 3.695946 2.399063 2.842438 21 H 2.906840 1.514205 1.878254 2.760046 1.868805 22 O 4.311307 4.941473 5.818212 4.509439 5.249611 23 H 4.071922 3.311519 4.293672 1.933622 2.870261 11 12 13 14 15 11 H 0.000000 12 H 1.800077 0.000000 13 H 2.890467 2.228121 0.000000 14 H 2.287393 2.883912 1.799527 0.000000 15 O 6.202406 5.507291 4.594936 5.385998 0.000000 16 C 5.225257 4.437005 3.898540 4.763794 1.219004 17 O 5.600576 4.786671 4.861887 5.666866 2.241005 18 C 3.921383 3.006872 2.524007 3.553437 2.505828 19 C 4.719456 3.828391 4.503895 5.296151 3.400256 20 C 3.459632 2.424318 3.048379 3.932721 3.527571 21 H 3.774619 2.976054 1.686541 2.839556 2.917129 22 O 5.336704 4.506105 5.557242 6.272141 4.447810 23 H 2.873022 1.650582 3.052834 3.874560 4.584155 16 17 18 19 20 16 C 0.000000 17 O 1.414186 0.000000 18 C 1.487307 2.349915 0.000000 19 C 2.272425 1.401277 2.303489 0.000000 20 C 2.322936 2.371416 1.367738 1.510498 0.000000 21 H 2.254411 3.379233 1.097232 3.386864 2.237780 22 O 3.409271 2.242284 3.504827 1.218540 2.509559 23 H 3.389344 3.362861 2.254954 2.236954 1.075195 21 22 23 21 H 0.000000 22 O 4.573549 0.000000 23 H 2.832533 2.868478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188379 -1.405590 0.483027 2 1 0 -1.120799 -2.506335 0.554365 3 6 0 -0.350406 -0.612637 1.234320 4 1 0 0.429072 -1.039852 1.879002 5 6 0 -0.465887 0.798675 1.125353 6 1 0 0.292345 1.401037 1.642048 7 6 0 -1.420224 1.379763 0.349410 8 1 0 -1.495180 2.477889 0.267751 9 6 0 -2.322659 -0.903168 -0.351420 10 6 0 -2.443932 0.614692 -0.420725 11 1 0 -3.271974 -1.344722 0.058744 12 1 0 -2.221776 -1.292656 -1.402300 13 1 0 -2.399658 0.926096 -1.502425 14 1 0 -3.456420 0.932821 -0.045886 15 8 0 1.757827 2.281364 -0.091041 16 6 0 1.295508 1.170039 -0.283881 17 8 0 2.145099 0.075997 0.001057 18 6 0 0.004799 0.633974 -0.792591 19 6 0 1.429679 -1.098369 -0.268411 20 6 0 0.039739 -0.732001 -0.732573 21 1 0 -0.823560 1.309458 -1.040505 22 8 0 2.000086 -2.159842 -0.087440 23 1 0 -0.625578 -1.516142 -1.046453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3719701 0.9697270 0.6748863 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 482.8547910110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.190021642480 A.U. after 16 cycles Convg = 0.6520D-08 -V/T = 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137340 0.041565836 0.011037769 2 1 0.001438431 0.004929606 0.003822285 3 6 0.030425011 0.105445887 -0.002167083 4 1 0.001988018 0.005030269 0.001695777 5 6 0.051663135 0.109182048 0.010675851 6 1 0.006030082 0.013588078 -0.005250880 7 6 -0.016054040 0.056609503 -0.017578167 8 1 0.001612027 0.006091762 -0.005509278 9 6 -0.021181316 0.041357110 -0.009505326 10 6 -0.024950088 0.039342141 0.007579401 11 1 -0.000820558 0.001168433 -0.001738589 12 1 -0.011180233 0.004694717 0.001021769 13 1 -0.009923387 0.003760828 -0.000400117 14 1 -0.000883467 0.000871691 0.001754763 15 8 0.003383555 -0.003289094 -0.006078217 16 6 0.001909714 -0.036488177 0.003962473 17 8 0.001550534 -0.003498715 -0.001977435 18 6 -0.005695090 -0.112939093 -0.031317311 19 6 -0.003793741 -0.014473412 -0.000298454 20 6 0.017433892 -0.109240120 0.031697881 21 1 -0.009413308 -0.083020118 -0.015399834 22 8 0.003182313 -0.002449912 0.004722797 23 1 -0.016584145 -0.068239267 0.019249925 ------------------------------------------------------------------- Cartesian Forces: Max 0.112939093 RMS 0.033780001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098664146 RMS 0.016855521 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04706 -0.00718 0.00059 0.00395 0.00882 Eigenvalues --- 0.01136 0.01217 0.01516 0.01754 0.01862 Eigenvalues --- 0.01947 0.02257 0.02455 0.02596 0.03277 Eigenvalues --- 0.03685 0.03852 0.03885 0.04281 0.04760 Eigenvalues --- 0.05353 0.05677 0.05853 0.06484 0.06615 Eigenvalues --- 0.07056 0.07296 0.07750 0.08084 0.08271 Eigenvalues --- 0.08996 0.11388 0.12238 0.12548 0.14906 Eigenvalues --- 0.15523 0.16681 0.17917 0.19907 0.24358 Eigenvalues --- 0.26793 0.29150 0.30891 0.31252 0.31329 Eigenvalues --- 0.31725 0.34314 0.34807 0.35379 0.35597 Eigenvalues --- 0.37273 0.37550 0.38176 0.39041 0.40200 Eigenvalues --- 0.41389 0.43403 0.52915 0.64066 0.67185 Eigenvalues --- 0.75209 1.19202 1.20435 Eigenvectors required to have negative eigenvalues: A5 D4 D10 D22 D17 1 0.22873 -0.22443 0.21384 0.20356 0.19793 A17 D39 A56 A14 D11 1 0.19782 -0.19694 -0.17921 -0.17727 0.17714 RFO step: Lambda0=1.134917330D-02 Lambda=-1.52251939D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02859833 RMS(Int)= 0.00117869 Iteration 2 RMS(Cart)= 0.00099913 RMS(Int)= 0.00076560 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00076560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08838 0.00389 0.00000 0.00135 0.00135 2.08973 R2 2.60166 0.03999 0.00000 0.02265 0.02249 2.62416 R3 2.82533 0.01354 0.00000 0.01231 0.01203 2.83736 R4 3.08684 0.09580 0.00000 0.10279 0.10329 3.19013 R5 2.07501 0.00279 0.00000 -0.00665 -0.00665 2.06836 R6 2.68382 0.01453 0.00000 -0.03715 -0.03747 2.64635 R7 2.07417 -0.00375 0.00000 0.00193 0.00211 2.07627 R8 2.57066 0.03720 0.00000 0.02762 0.02825 2.59891 R9 3.74489 0.09866 0.00000 0.14766 0.14902 3.89392 R10 4.12675 0.07186 0.00000 0.09141 0.09019 4.21694 R11 2.08570 0.00539 0.00000 0.00713 0.00713 2.09283 R12 2.81970 0.01337 0.00000 0.00828 0.00831 2.82800 R13 2.86143 0.05614 0.00000 0.04773 0.04883 2.91026 R14 2.88046 0.01105 0.00000 -0.00273 -0.00294 2.87752 R15 2.12491 0.00070 0.00000 0.00093 0.00093 2.12584 R16 2.12645 0.00217 0.00000 0.00141 0.00141 2.12785 R17 3.65402 0.06678 0.00000 0.02983 0.02953 3.68354 R18 2.12878 0.00224 0.00000 0.00067 0.00067 2.12945 R19 2.12696 0.00059 0.00000 -0.00113 -0.00113 2.12583 R20 3.53153 0.05450 0.00000 0.06719 0.06600 3.59753 R21 2.30358 0.00723 0.00000 0.00220 0.00220 2.30578 R22 2.67242 0.00501 0.00000 -0.01103 -0.01134 2.66108 R23 2.81060 0.00849 0.00000 0.01333 0.01330 2.82391 R24 2.64803 0.00799 0.00000 0.01429 0.01414 2.66217 R25 2.58465 0.02622 0.00000 0.01345 0.01428 2.59893 R26 2.07347 0.02180 0.00000 0.00247 0.00174 2.07521 R27 2.85443 0.00573 0.00000 -0.03200 -0.03177 2.82266 R28 2.30271 0.00593 0.00000 0.00137 0.00137 2.30408 R29 2.03182 0.02512 0.00000 0.00665 0.00712 2.03894 A1 2.09582 -0.00171 0.00000 -0.01287 -0.01305 2.08278 A2 2.00109 -0.00380 0.00000 -0.01234 -0.01233 1.98876 A3 1.54276 0.00543 0.00000 0.00103 0.00077 1.54352 A4 2.18070 0.00454 0.00000 0.02064 0.01983 2.20054 A5 1.91796 0.00415 0.00000 0.05438 0.05458 1.97254 A6 2.12749 0.00527 0.00000 -0.00033 -0.00074 2.12675 A7 2.07258 -0.01235 0.00000 -0.03213 -0.03344 2.03914 A8 2.08219 0.00646 0.00000 0.02956 0.02898 2.11118 A9 2.04100 0.00173 0.00000 0.02191 0.02206 2.06306 A10 2.12386 0.00349 0.00000 0.01428 0.01446 2.13832 A11 1.54315 0.01846 0.00000 0.04211 0.04250 1.58565 A12 2.11615 -0.00547 0.00000 -0.03932 -0.04071 2.07544 A13 1.91467 -0.02076 0.00000 -0.01900 -0.02135 1.89332 A14 1.21331 -0.00206 0.00000 -0.06679 -0.06646 1.14685 A15 2.11163 0.00059 0.00000 -0.02250 -0.02321 2.08842 A16 2.16120 -0.00170 0.00000 0.01178 0.01024 2.17144 A17 1.80011 0.00114 0.00000 0.08256 0.08298 1.88310 A18 2.01017 0.00104 0.00000 0.00911 0.00793 2.01810 A19 1.57584 -0.00312 0.00000 -0.02073 -0.02021 1.55563 A20 2.00465 0.00258 0.00000 0.00049 0.00039 2.00503 A21 1.88069 -0.00976 0.00000 -0.00971 -0.01010 1.87059 A22 1.91441 0.01234 0.00000 0.01844 0.01871 1.93313 A23 1.91819 0.00087 0.00000 0.00771 0.00785 1.92604 A24 1.88530 -0.00504 0.00000 -0.01009 -0.00999 1.87531 A25 1.94890 -0.00476 0.00000 -0.01907 -0.01926 1.92964 A26 1.85503 -0.00108 0.00000 -0.00726 -0.00720 1.84783 A27 2.41523 0.00348 0.00000 0.01036 0.01017 2.42540 A28 1.01914 -0.00249 0.00000 -0.00413 -0.00390 1.01525 A29 2.01810 0.00203 0.00000 -0.02362 -0.02459 1.99351 A30 1.90382 0.00535 0.00000 0.01833 0.01808 1.92190 A31 1.87586 -0.00434 0.00000 0.00457 0.00518 1.88104 A32 1.89210 -0.00288 0.00000 -0.00717 -0.00620 1.88590 A33 1.91546 0.00066 0.00000 0.01370 0.01353 1.92899 A34 1.89262 -0.00132 0.00000 0.00737 0.00744 1.90006 A35 1.85147 -0.00101 0.00000 -0.00423 -0.00434 1.84713 A36 1.09808 -0.00018 0.00000 -0.00040 -0.00058 1.09751 A37 2.47404 0.00086 0.00000 -0.02091 -0.02084 2.45320 A38 2.03260 0.00043 0.00000 0.00998 0.00999 2.04259 A39 2.36289 0.00226 0.00000 -0.00969 -0.00967 2.35322 A40 1.88750 -0.00282 0.00000 -0.00035 -0.00038 1.88712 A41 1.87851 0.00719 0.00000 0.00131 0.00119 1.87970 A42 1.41531 0.00641 0.00000 -0.00963 -0.00904 1.40627 A43 1.61742 0.00040 0.00000 0.01233 0.01306 1.63048 A44 1.55899 -0.01157 0.00000 0.03741 0.03672 1.59571 A45 1.89947 -0.00121 0.00000 -0.00967 -0.00945 1.89002 A46 2.10662 0.00276 0.00000 0.00057 0.00066 2.10728 A47 2.27055 -0.00243 0.00000 0.01487 0.01335 2.28391 A48 1.90246 -0.00146 0.00000 0.00141 0.00184 1.90430 A49 2.05160 -0.00091 0.00000 -0.01269 -0.01291 2.03869 A50 2.32907 0.00230 0.00000 0.01128 0.01107 2.34014 A51 1.85379 -0.00241 0.00000 0.00961 0.00863 1.86241 A52 2.34583 -0.01331 0.00000 -0.02519 -0.02770 2.31814 A53 2.07398 0.01706 0.00000 0.03044 0.02818 2.10216 A54 1.68975 0.01391 0.00000 -0.05121 -0.05143 1.63831 A55 1.92921 0.00985 0.00000 -0.02802 -0.02820 1.90100 A56 1.46107 0.01678 0.00000 0.03018 0.03105 1.49212 A57 1.77927 0.01267 0.00000 0.03862 0.03908 1.81834 D1 0.05165 0.00741 0.00000 0.04920 0.04879 0.10044 D2 -3.13647 -0.00791 0.00000 -0.02282 -0.02233 3.12438 D3 3.07376 -0.00324 0.00000 -0.00059 -0.00154 3.07222 D4 -0.11436 -0.01856 0.00000 -0.07261 -0.07266 -0.18702 D5 -1.69519 -0.00126 0.00000 0.01847 0.01861 -1.67658 D6 1.39988 -0.01658 0.00000 -0.05355 -0.05252 1.34737 D7 3.11265 -0.00500 0.00000 0.01896 0.01875 3.13140 D8 0.96866 -0.00048 0.00000 0.01599 0.01598 0.98464 D9 -1.04365 -0.00031 0.00000 0.02025 0.02038 -1.02327 D10 0.08479 0.00505 0.00000 0.06654 0.06693 0.15172 D11 -2.05921 0.00957 0.00000 0.06358 0.06416 -1.99505 D12 2.21167 0.00974 0.00000 0.06783 0.06856 2.28023 D13 -2.30629 0.00352 0.00000 0.01903 0.01893 -2.28736 D14 -0.18502 0.00466 0.00000 0.01584 0.01635 -0.16867 D15 -3.01705 0.02466 0.00000 0.04968 0.05011 -2.96694 D16 0.05460 0.02049 0.00000 -0.00235 -0.00230 0.05230 D17 -1.07341 0.01128 0.00000 0.05435 0.05377 -1.01964 D18 0.07925 0.00973 0.00000 -0.02119 -0.02112 0.05813 D19 -3.13229 0.00556 0.00000 -0.07322 -0.07353 3.07736 D20 2.02289 -0.00365 0.00000 -0.01652 -0.01746 2.00543 D21 -3.13428 -0.01298 0.00000 -0.01400 -0.01316 3.13575 D22 0.02927 -0.00936 0.00000 0.07919 0.07953 0.10881 D23 -1.41673 -0.01583 0.00000 0.00657 0.00636 -1.41038 D24 -0.06563 -0.01702 0.00000 -0.06571 -0.06341 -0.12903 D25 3.09793 -0.01340 0.00000 0.02748 0.02928 3.12721 D26 1.65192 -0.01987 0.00000 -0.04515 -0.04389 1.60803 D27 -1.83198 0.00755 0.00000 -0.01682 -0.01638 -1.84836 D28 1.33158 0.01117 0.00000 0.07637 0.07631 1.40789 D29 -0.11443 0.00470 0.00000 0.00375 0.00314 -0.11129 D30 -1.83415 -0.00493 0.00000 0.00424 0.00394 -1.83021 D31 0.06213 -0.00623 0.00000 -0.00736 -0.00765 0.05448 D32 2.33294 -0.00925 0.00000 0.00973 0.00923 2.34218 D33 0.22767 0.00083 0.00000 0.04120 0.04037 0.26804 D34 2.12395 -0.00047 0.00000 0.02960 0.02879 2.15273 D35 -1.88843 -0.00349 0.00000 0.04670 0.04567 -1.84276 D36 2.27016 -0.00065 0.00000 -0.01122 -0.01055 2.25961 D37 -2.11674 -0.00195 0.00000 -0.02282 -0.02213 -2.13888 D38 0.15407 -0.00496 0.00000 -0.00572 -0.00525 0.14882 D39 -0.05377 -0.00520 0.00000 -0.07967 -0.07943 -0.13321 D40 -2.19094 -0.00707 0.00000 -0.06778 -0.06774 -2.25868 D41 2.09217 -0.00631 0.00000 -0.07447 -0.07472 2.01745 D42 3.10862 -0.00177 0.00000 0.00897 0.01025 3.11887 D43 0.97146 -0.00363 0.00000 0.02086 0.02194 0.99340 D44 -1.02862 -0.00288 0.00000 0.01417 0.01497 -1.01365 D45 0.19581 -0.00480 0.00000 -0.00505 -0.00425 0.19155 D46 2.32506 -0.00488 0.00000 -0.02164 -0.02154 2.30351 D47 -0.00028 0.00720 0.00000 0.00936 0.00983 0.00956 D48 2.14310 0.01340 0.00000 0.01117 0.01160 2.15470 D49 -2.12515 0.01095 0.00000 0.00953 0.01023 -2.11493 D50 0.97821 0.01452 0.00000 0.01156 0.01204 0.99025 D51 2.12346 -0.00311 0.00000 0.00290 0.00287 2.12634 D52 -2.01635 0.00309 0.00000 0.00471 0.00464 -2.01171 D53 -0.00142 0.00064 0.00000 0.00308 0.00327 0.00185 D54 3.10195 0.00421 0.00000 0.00510 0.00508 3.10703 D55 -2.14288 -0.00674 0.00000 -0.00724 -0.00710 -2.14998 D56 0.00050 -0.00054 0.00000 -0.00543 -0.00533 -0.00483 D57 2.01543 -0.00299 0.00000 -0.00706 -0.00671 2.00872 D58 -1.16439 0.00058 0.00000 -0.00504 -0.00490 -1.16929 D59 -1.05436 -0.01161 0.00000 -0.01757 -0.01702 -1.07139 D60 1.08901 -0.00541 0.00000 -0.01576 -0.01525 1.07376 D61 3.10394 -0.00785 0.00000 -0.01739 -0.01663 3.08731 D62 -0.07587 -0.00428 0.00000 -0.01537 -0.01482 -0.09070 D63 0.61978 0.00708 0.00000 0.01938 0.01840 0.63818 D64 -2.57312 -0.00514 0.00000 -0.01008 -0.01049 -2.58361 D65 2.33749 0.00286 0.00000 0.01658 0.01606 2.35356 D66 -0.46430 0.00063 0.00000 -0.01878 -0.01755 -0.48185 D67 -2.23992 0.00338 0.00000 -0.00713 -0.00691 -2.24683 D68 2.61916 0.00601 0.00000 -0.01387 -0.01311 2.60604 D69 3.12972 0.00152 0.00000 0.00399 0.00447 3.13419 D70 -0.02992 -0.00428 0.00000 0.00130 0.00139 -0.02854 D71 -1.52963 0.00343 0.00000 -0.01249 -0.01186 -1.54149 D72 -3.09680 0.00062 0.00000 -0.02390 -0.02429 -3.12109 D73 -0.06601 -0.00695 0.00000 0.02577 0.02591 -0.04010 D74 1.63498 0.01088 0.00000 -0.00940 -0.00833 1.62665 D75 0.06780 0.00807 0.00000 -0.02081 -0.02076 0.04705 D76 3.09860 0.00050 0.00000 0.02886 0.02944 3.12804 D77 -0.01456 -0.00100 0.00000 0.01609 0.01627 0.00171 D78 3.13660 0.00455 0.00000 0.01555 0.01634 -3.13025 D79 -1.49598 -0.01532 0.00000 0.03495 0.03447 -1.46151 D80 1.80206 -0.02813 0.00000 -0.08930 -0.08786 1.71420 D81 -0.07361 -0.00842 0.00000 0.02898 0.02924 -0.04437 D82 -3.05876 -0.02122 0.00000 -0.09527 -0.09308 3.13134 D83 -3.09061 -0.00035 0.00000 -0.02541 -0.02648 -3.11709 D84 0.20743 -0.01316 0.00000 -0.14966 -0.14881 0.05862 D85 -0.13044 0.00475 0.00000 0.00969 0.00918 -0.12126 D86 -1.01774 0.01359 0.00000 0.04218 0.04063 -0.97711 D87 -1.51299 0.00462 0.00000 -0.00168 -0.00235 -1.51534 D88 -2.40030 0.01346 0.00000 0.03081 0.02911 -2.37119 D89 1.49137 -0.00455 0.00000 0.05779 0.05879 1.55015 D90 0.60406 0.00429 0.00000 0.09028 0.09024 0.69430 D91 0.05680 0.00590 0.00000 -0.02859 -0.02892 0.02789 D92 3.07100 0.01343 0.00000 0.06700 0.06945 3.14045 D93 -3.09647 -0.00090 0.00000 -0.02813 -0.02921 -3.12567 D94 -0.08228 0.00662 0.00000 0.06746 0.06917 -0.01311 D95 -1.62902 0.02364 0.00000 0.07330 0.07207 -1.55695 D96 -0.83700 0.00866 0.00000 0.06093 0.06012 -0.77688 D97 1.68420 0.01131 0.00000 -0.06080 -0.06164 1.62255 D98 2.47621 -0.00367 0.00000 -0.07318 -0.07359 2.40262 Item Value Threshold Converged? Maximum Force 0.098664 0.000450 NO RMS Force 0.016856 0.000300 NO Maximum Displacement 0.144248 0.001800 NO RMS Displacement 0.028798 0.001200 NO Predicted change in Energy=-5.863103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030837 0.006254 -0.034293 2 1 0 0.038015 0.011823 1.071509 3 6 0 1.223719 0.181504 -0.723242 4 1 0 2.187114 0.233154 -0.206328 5 6 0 1.157486 0.144187 -2.121566 6 1 0 2.099948 0.111904 -2.685390 7 6 0 -0.029542 0.004951 -2.801998 8 1 0 -0.027577 -0.013236 -3.909325 9 6 0 -1.345304 0.005747 -0.634821 10 6 0 -1.379969 0.012202 -2.157131 11 1 0 -1.885938 0.904171 -0.227321 12 1 0 -1.931981 -0.890423 -0.287558 13 1 0 -1.976396 -0.881552 -2.496662 14 1 0 -1.936219 0.913975 -2.535135 15 8 0 2.325889 -2.174547 -3.572323 16 6 0 1.757806 -2.085086 -2.496178 17 8 0 2.518234 -2.369117 -1.345502 18 6 0 0.365418 -1.757198 -2.063954 19 6 0 1.680948 -2.197371 -0.225653 20 6 0 0.321956 -1.786352 -0.689657 21 1 0 -0.402798 -1.489175 -2.801484 22 8 0 2.180677 -2.391195 0.869479 23 1 0 -0.467642 -1.605593 0.023099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105839 0.000000 3 C 1.388644 2.157735 0.000000 4 H 2.174997 2.510076 1.094532 0.000000 5 C 2.375936 3.386217 1.400389 2.176279 0.000000 6 H 3.364625 4.286709 2.150033 2.483556 1.098715 7 C 2.768365 3.874103 2.433734 3.420987 1.375286 8 H 3.875522 4.981329 3.428526 4.321777 2.150637 9 C 1.501465 2.196627 2.576545 3.565571 2.914366 10 C 2.548892 3.526300 2.977228 4.071675 2.541134 11 H 2.125450 2.486933 3.230813 4.128009 3.664446 12 H 2.172747 2.557732 3.361144 4.270359 3.738824 13 H 3.298553 4.193783 3.809966 4.880883 3.318743 14 H 3.308698 4.209437 3.715464 4.784218 3.214751 15 O 4.747717 5.619588 3.857852 4.140799 2.974288 16 C 3.662923 4.481418 2.926770 3.286633 2.338884 17 O 3.680870 4.202655 2.927225 2.859926 2.961521 18 C 2.709471 3.614935 2.508536 3.275798 2.060571 19 C 2.759611 3.043419 2.472995 2.482747 3.058005 20 C 1.930723 2.532935 2.164893 2.791206 2.544692 21 H 3.175169 4.177008 3.123430 4.050791 2.358950 22 O 3.344604 3.225882 3.173533 2.836302 4.052337 23 H 1.688143 1.992708 2.571273 3.237493 3.209729 6 7 8 9 10 6 H 0.000000 7 C 2.135361 0.000000 8 H 2.457650 1.107478 0.000000 9 C 4.010718 2.535327 3.529751 0.000000 10 C 3.521196 1.496515 2.213548 1.522718 0.000000 11 H 4.749429 3.299055 4.225197 1.124948 2.185355 12 H 4.796948 3.277709 4.184902 1.126011 2.148197 13 H 4.199900 2.160870 2.558806 2.156856 1.126855 14 H 4.117832 2.129074 2.528049 2.187522 1.124943 15 O 2.462836 3.300253 3.213042 5.182688 4.529682 16 C 2.231508 2.767019 3.078496 4.179177 3.789354 17 O 2.850566 3.774751 4.313295 4.590421 4.639548 18 C 2.624561 1.950864 2.569288 2.841999 2.487133 19 C 3.399797 3.796519 4.610742 3.765547 4.240522 20 C 3.278351 2.791828 3.692205 2.448342 2.878337 21 H 2.973327 1.540043 1.883215 2.795986 1.903730 22 O 4.348461 4.909820 5.776508 4.521149 5.254986 23 H 4.108312 3.281304 4.265350 1.949246 2.864088 11 12 13 14 15 11 H 0.000000 12 H 1.796195 0.000000 13 H 2.889100 2.209568 0.000000 14 H 2.308383 2.882268 1.796388 0.000000 15 O 6.197340 5.528844 4.619366 5.364726 0.000000 16 C 5.230702 4.463155 3.923361 4.758330 1.220168 17 O 5.600131 4.807306 4.872342 5.660041 2.243566 18 C 3.940140 3.030664 2.537339 3.557346 2.508546 19 C 4.726758 3.842551 4.501669 5.300762 3.408324 20 C 3.511049 2.458578 3.060450 3.974533 3.532168 21 H 3.814987 3.002787 1.714157 2.863119 2.917132 22 O 5.347874 4.528245 5.557984 6.282068 4.449453 23 H 2.893646 1.658994 3.024858 3.879368 4.588528 16 17 18 19 20 16 C 0.000000 17 O 1.408183 0.000000 18 C 1.494347 2.350581 0.000000 19 C 2.274599 1.408761 2.302981 0.000000 20 C 2.326893 2.365034 1.375293 1.493685 0.000000 21 H 2.261975 3.380327 1.098155 3.387985 2.252421 22 O 3.405902 2.240664 3.507441 1.219266 2.500316 23 H 3.395481 3.372165 2.252279 2.242436 1.078962 21 22 23 21 H 0.000000 22 O 4.578641 0.000000 23 H 2.827725 2.889139 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201089 -1.388395 0.498905 2 1 0 -1.142911 -2.490717 0.565087 3 6 0 -0.386441 -0.613969 1.314347 4 1 0 0.379366 -1.060069 1.956634 5 6 0 -0.487626 0.775521 1.172338 6 1 0 0.257126 1.404862 1.678747 7 6 0 -1.388189 1.367717 0.318112 8 1 0 -1.431585 2.472069 0.247186 9 6 0 -2.331854 -0.887815 -0.352675 10 6 0 -2.440217 0.628096 -0.447236 11 1 0 -3.281020 -1.322557 0.066362 12 1 0 -2.247716 -1.286411 -1.402410 13 1 0 -2.399958 0.913823 -1.536521 14 1 0 -3.443490 0.975719 -0.075624 15 8 0 1.760432 2.279320 -0.065087 16 6 0 1.306793 1.166421 -0.275983 17 8 0 2.142946 0.069853 0.009267 18 6 0 0.018734 0.639573 -0.820417 19 6 0 1.426967 -1.104931 -0.293822 20 6 0 0.070711 -0.734560 -0.798290 21 1 0 -0.793240 1.323339 -1.101677 22 8 0 1.997840 -2.163698 -0.094501 23 1 0 -0.633043 -1.499806 -1.086887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3527622 0.9574321 0.6759117 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.0626638976 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.133475566034 A.U. after 16 cycles Convg = 0.7679D-08 -V/T = 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005346342 0.034721962 0.009314206 2 1 0.001336298 0.003097962 0.002229580 3 6 0.002652467 0.071085001 0.006170082 4 1 0.002457058 0.004126477 0.002035967 5 6 0.039764144 0.088912443 -0.004402926 6 1 0.006085597 0.012556919 -0.003925449 7 6 -0.009447050 0.047701568 -0.008786896 8 1 0.000726041 0.004752607 -0.002737673 9 6 -0.012261211 0.037846906 -0.006723432 10 6 -0.016667003 0.036428299 0.006497042 11 1 -0.000695542 0.001271002 -0.002391902 12 1 -0.008025853 0.004776103 0.002433959 13 1 -0.007223073 0.003782981 -0.001506382 14 1 -0.000320555 0.001132685 0.002284125 15 8 0.002102453 -0.002169590 -0.003193429 16 6 -0.000277851 -0.030398729 0.003303291 17 8 0.001446378 -0.002427081 -0.000804551 18 6 -0.000705013 -0.088352877 -0.026220162 19 6 0.000358103 -0.011119459 0.000709292 20 6 0.011406227 -0.076408658 0.021223799 21 1 -0.008413770 -0.077519933 -0.013730694 22 8 0.002509828 -0.001840504 0.002793250 23 1 -0.012154016 -0.061956083 0.015428902 ------------------------------------------------------------------- Cartesian Forces: Max 0.088912443 RMS 0.026543221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076261972 RMS 0.013085497 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03777 -0.00293 0.00067 0.00391 0.01005 Eigenvalues --- 0.01185 0.01350 0.01536 0.01761 0.01858 Eigenvalues --- 0.01977 0.02325 0.02548 0.02675 0.03279 Eigenvalues --- 0.03643 0.03823 0.03918 0.04326 0.04586 Eigenvalues --- 0.05345 0.05742 0.05828 0.06482 0.06611 Eigenvalues --- 0.07051 0.07619 0.07873 0.08060 0.08222 Eigenvalues --- 0.09382 0.11273 0.12242 0.12488 0.14877 Eigenvalues --- 0.15529 0.16744 0.17930 0.19679 0.24286 Eigenvalues --- 0.27018 0.29212 0.30895 0.31255 0.31328 Eigenvalues --- 0.31717 0.34363 0.34802 0.35379 0.35614 Eigenvalues --- 0.37275 0.37536 0.38208 0.39073 0.40263 Eigenvalues --- 0.41377 0.43385 0.52968 0.63825 0.67181 Eigenvalues --- 0.75214 1.19204 1.20436 Eigenvectors required to have negative eigenvalues: D80 A56 D4 A5 D10 1 0.23374 -0.22241 -0.21191 0.21003 0.19943 D82 A57 D17 D22 D11 1 0.19921 -0.17671 0.17262 0.16532 0.16377 RFO step: Lambda0=1.969767742D-02 Lambda=-1.15146224D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02797057 RMS(Int)= 0.00101280 Iteration 2 RMS(Cart)= 0.00088768 RMS(Int)= 0.00061080 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00061080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08973 0.00225 0.00000 0.00079 0.00079 2.09052 R2 2.62416 0.02173 0.00000 0.01737 0.01733 2.64149 R3 2.83736 0.00471 0.00000 -0.00066 -0.00147 2.83589 R4 3.19013 0.07285 0.00000 0.08141 0.08221 3.27234 R5 2.06836 0.00332 0.00000 0.00147 0.00147 2.06984 R6 2.64635 0.01903 0.00000 -0.01990 -0.01981 2.62654 R7 2.07627 -0.00137 0.00000 -0.00246 -0.00226 2.07401 R8 2.59891 0.02244 0.00000 0.02375 0.02390 2.62281 R9 3.89392 0.07626 0.00000 0.11017 0.11096 4.00488 R10 4.21694 0.05636 0.00000 0.11874 0.11747 4.33441 R11 2.09283 0.00266 0.00000 0.00321 0.00321 2.09604 R12 2.82800 0.00746 0.00000 0.00413 0.00319 2.83120 R13 2.91026 0.04860 0.00000 0.06855 0.07038 2.98063 R14 2.87752 0.00928 0.00000 0.00048 0.00053 2.87805 R15 2.12584 0.00048 0.00000 0.00014 0.00014 2.12598 R16 2.12785 0.00113 0.00000 0.00045 0.00045 2.12831 R17 3.68354 0.05603 0.00000 0.08197 0.08208 3.76562 R18 2.12945 0.00128 0.00000 -0.00065 -0.00065 2.12880 R19 2.12583 0.00030 0.00000 -0.00146 -0.00146 2.12437 R20 3.59753 0.04812 0.00000 0.09979 0.09929 3.69682 R21 2.30578 0.00395 0.00000 0.00117 0.00117 2.30696 R22 2.66108 0.00431 0.00000 -0.00527 -0.00519 2.65589 R23 2.82391 0.00544 0.00000 -0.00138 -0.00125 2.82266 R24 2.66217 0.00487 0.00000 0.00267 0.00265 2.66482 R25 2.59893 0.02102 0.00000 0.02917 0.02899 2.62791 R26 2.07521 0.01619 0.00000 -0.00149 -0.00159 2.07362 R27 2.82266 0.00667 0.00000 -0.00634 -0.00643 2.81622 R28 2.30408 0.00383 0.00000 0.00103 0.00103 2.30511 R29 2.03894 0.02236 0.00000 0.00211 0.00215 2.04109 A1 2.08278 0.00000 0.00000 -0.00672 -0.00674 2.07603 A2 1.98876 -0.00075 0.00000 0.00150 0.00144 1.99020 A3 1.54352 0.00419 0.00000 -0.00299 -0.00306 1.54046 A4 2.20054 -0.00035 0.00000 -0.00270 -0.00406 2.19648 A5 1.97254 0.00042 0.00000 0.03864 0.03916 2.01170 A6 2.12675 0.00123 0.00000 -0.00742 -0.00706 2.11969 A7 2.03914 -0.00489 0.00000 -0.00624 -0.00731 2.03183 A8 2.11118 0.00263 0.00000 0.01107 0.01147 2.12265 A9 2.06306 0.00446 0.00000 0.02263 0.02247 2.08553 A10 2.13832 0.00026 0.00000 -0.00376 -0.00470 2.13362 A11 1.58565 0.01060 0.00000 0.01545 0.01535 1.60100 A12 2.07544 -0.00507 0.00000 -0.02512 -0.02553 2.04991 A13 1.89332 -0.01715 0.00000 -0.00528 -0.00624 1.88708 A14 1.14685 0.00111 0.00000 -0.06657 -0.06663 1.08022 A15 2.08842 0.00084 0.00000 -0.02123 -0.02192 2.06650 A16 2.17144 -0.00300 0.00000 0.00298 0.00058 2.17202 A17 1.88310 -0.00058 0.00000 0.08446 0.08473 1.96783 A18 2.01810 0.00184 0.00000 0.00812 0.00622 2.02432 A19 1.55563 -0.00188 0.00000 -0.01735 -0.01658 1.53904 A20 2.00503 0.00374 0.00000 0.00417 0.00354 2.00857 A21 1.87059 -0.00741 0.00000 -0.00222 -0.00218 1.86841 A22 1.93313 0.00793 0.00000 0.00285 0.00295 1.93607 A23 1.92604 -0.00014 0.00000 0.00380 0.00408 1.93011 A24 1.87531 -0.00358 0.00000 -0.00612 -0.00580 1.86951 A25 1.92964 -0.00393 0.00000 -0.02537 -0.02568 1.90396 A26 1.84783 -0.00074 0.00000 -0.00290 -0.00296 1.84487 A27 2.42540 0.00359 0.00000 0.02102 0.02106 2.44646 A28 1.01525 -0.00155 0.00000 0.00369 0.00404 1.01929 A29 1.99351 0.00268 0.00000 -0.01418 -0.01483 1.97867 A30 1.92190 0.00375 0.00000 0.01199 0.01180 1.93370 A31 1.88104 -0.00352 0.00000 0.00475 0.00506 1.88609 A32 1.88590 -0.00203 0.00000 -0.00693 -0.00629 1.87961 A33 1.92899 -0.00040 0.00000 0.00722 0.00725 1.93624 A34 1.90006 -0.00082 0.00000 0.01513 0.01469 1.91476 A35 1.84713 -0.00065 0.00000 -0.00179 -0.00191 1.84523 A36 1.09751 -0.00066 0.00000 -0.00514 -0.00499 1.09252 A37 2.45320 0.00139 0.00000 -0.02200 -0.02164 2.43156 A38 2.04259 -0.00066 0.00000 0.00160 0.00155 2.04414 A39 2.35322 0.00124 0.00000 -0.00532 -0.00536 2.34785 A40 1.88712 -0.00069 0.00000 0.00358 0.00365 1.89077 A41 1.87970 0.00539 0.00000 0.00258 0.00259 1.88229 A42 1.40627 0.00605 0.00000 0.00378 0.00354 1.40981 A43 1.63048 0.00095 0.00000 -0.00214 -0.00187 1.62861 A44 1.59571 -0.01009 0.00000 0.06359 0.06372 1.65944 A45 1.89002 -0.00198 0.00000 -0.00533 -0.00558 1.88444 A46 2.10728 0.00231 0.00000 0.01135 0.01076 2.11805 A47 2.28391 -0.00068 0.00000 -0.00111 -0.00332 2.28058 A48 1.90430 -0.00159 0.00000 0.00302 0.00286 1.90716 A49 2.03869 -0.00085 0.00000 -0.00521 -0.00514 2.03356 A50 2.34014 0.00239 0.00000 0.00216 0.00224 2.34237 A51 1.86241 -0.00145 0.00000 -0.00408 -0.00376 1.85865 A52 2.31814 -0.01093 0.00000 0.00138 0.00047 2.31860 A53 2.10216 0.01260 0.00000 0.00246 0.00303 2.10520 A54 1.63831 0.01046 0.00000 -0.08047 -0.08075 1.55756 A55 1.90100 0.00570 0.00000 -0.05276 -0.05343 1.84758 A56 1.49212 0.01425 0.00000 -0.01483 -0.01514 1.47699 A57 1.81834 0.00858 0.00000 -0.01407 -0.01451 1.80383 D1 0.10044 0.00483 0.00000 0.01727 0.01740 0.11783 D2 3.12438 -0.00493 0.00000 -0.00681 -0.00665 3.11773 D3 3.07222 -0.00356 0.00000 -0.04264 -0.04237 3.02985 D4 -0.18702 -0.01332 0.00000 -0.06673 -0.06641 -0.25343 D5 -1.67658 -0.00077 0.00000 -0.00083 -0.00095 -1.67753 D6 1.34737 -0.01054 0.00000 -0.02491 -0.02499 1.32237 D7 3.13140 -0.00348 0.00000 0.02875 0.02880 -3.12298 D8 0.98464 -0.00022 0.00000 0.02272 0.02280 1.00744 D9 -1.02327 0.00073 0.00000 0.02594 0.02603 -0.99725 D10 0.15172 0.00446 0.00000 0.08656 0.08668 0.23840 D11 -1.99505 0.00772 0.00000 0.08053 0.08068 -1.91436 D12 2.28023 0.00867 0.00000 0.08375 0.08391 2.36414 D13 -2.28736 0.00235 0.00000 0.00595 0.00607 -2.28129 D14 -0.16867 0.00446 0.00000 0.00584 0.00634 -0.16233 D15 -2.96694 0.01771 0.00000 0.02523 0.02592 -2.94101 D16 0.05230 0.01395 0.00000 -0.03633 -0.03613 0.01617 D17 -1.01964 0.00506 0.00000 0.03329 0.03338 -0.98626 D18 0.05813 0.00794 0.00000 0.00006 0.00050 0.05863 D19 3.07736 0.00419 0.00000 -0.06150 -0.06155 3.01581 D20 2.00543 -0.00471 0.00000 0.00812 0.00796 2.01338 D21 3.13575 -0.00944 0.00000 0.00652 0.00735 -3.14009 D22 0.10881 -0.00608 0.00000 0.11675 0.11713 0.22593 D23 -1.41038 -0.01175 0.00000 0.02962 0.02980 -1.38057 D24 -0.12903 -0.01258 0.00000 -0.05225 -0.05030 -0.17934 D25 3.12721 -0.00922 0.00000 0.05798 0.05947 -3.09650 D26 1.60803 -0.01489 0.00000 -0.02915 -0.02785 1.58018 D27 -1.84836 0.00559 0.00000 -0.02261 -0.02196 -1.87032 D28 1.40789 0.00895 0.00000 0.08762 0.08782 1.49570 D29 -0.11129 0.00328 0.00000 0.00049 0.00049 -0.11080 D30 -1.83021 -0.00517 0.00000 0.00669 0.00698 -1.82323 D31 0.05448 -0.00727 0.00000 0.00165 0.00165 0.05613 D32 2.34218 -0.00889 0.00000 0.00678 0.00621 2.34838 D33 0.26804 0.00018 0.00000 0.03601 0.03592 0.30396 D34 2.15273 -0.00192 0.00000 0.03097 0.03059 2.18332 D35 -1.84276 -0.00354 0.00000 0.03610 0.03515 -1.80761 D36 2.25961 0.00065 0.00000 -0.00096 -0.00035 2.25926 D37 -2.13888 -0.00145 0.00000 -0.00600 -0.00568 -2.14456 D38 0.14882 -0.00307 0.00000 -0.00087 -0.00113 0.14769 D39 -0.13321 -0.00397 0.00000 -0.08701 -0.08708 -0.22029 D40 -2.25868 -0.00606 0.00000 -0.07697 -0.07719 -2.33587 D41 2.01745 -0.00530 0.00000 -0.08377 -0.08406 1.93339 D42 3.11887 -0.00069 0.00000 0.02095 0.02196 3.14084 D43 0.99340 -0.00278 0.00000 0.03099 0.03185 1.02525 D44 -1.01365 -0.00202 0.00000 0.02419 0.02499 -0.98867 D45 0.19155 -0.00317 0.00000 -0.00210 -0.00203 0.18952 D46 2.30351 -0.00306 0.00000 -0.01620 -0.01646 2.28706 D47 0.00956 0.00466 0.00000 -0.00932 -0.00924 0.00031 D48 2.15470 0.00980 0.00000 -0.00866 -0.00867 2.14603 D49 -2.11493 0.00765 0.00000 -0.01085 -0.01066 -2.12559 D50 0.99025 0.01115 0.00000 -0.00466 -0.00471 0.98554 D51 2.12634 -0.00252 0.00000 -0.00633 -0.00641 2.11993 D52 -2.01171 0.00262 0.00000 -0.00567 -0.00583 -2.01754 D53 0.00185 0.00048 0.00000 -0.00786 -0.00783 -0.00598 D54 3.10703 0.00397 0.00000 -0.00167 -0.00187 3.10515 D55 -2.14998 -0.00546 0.00000 -0.01119 -0.01104 -2.16102 D56 -0.00483 -0.00032 0.00000 -0.01053 -0.01047 -0.01530 D57 2.00872 -0.00247 0.00000 -0.01272 -0.01246 1.99626 D58 -1.16929 0.00103 0.00000 -0.00654 -0.00651 -1.17579 D59 -1.07139 -0.00867 0.00000 -0.01273 -0.01220 -1.08359 D60 1.07376 -0.00353 0.00000 -0.01207 -0.01162 1.06213 D61 3.08731 -0.00567 0.00000 -0.01426 -0.01361 3.07370 D62 -0.09070 -0.00217 0.00000 -0.00807 -0.00766 -0.09836 D63 0.63818 0.00575 0.00000 0.04116 0.04021 0.67839 D64 -2.58361 -0.00338 0.00000 0.03017 0.02984 -2.55377 D65 2.35356 0.00320 0.00000 0.04933 0.04896 2.40252 D66 -0.48185 -0.00119 0.00000 -0.04861 -0.04758 -0.52944 D67 -2.24683 0.00094 0.00000 -0.03248 -0.03230 -2.27913 D68 2.60604 0.00387 0.00000 -0.03789 -0.03754 2.56850 D69 3.13419 0.00145 0.00000 0.00603 0.00624 3.14043 D70 -0.02854 -0.00300 0.00000 0.00041 0.00048 -0.02805 D71 -1.54149 0.00346 0.00000 -0.00400 -0.00400 -1.54549 D72 -3.12109 0.00013 0.00000 -0.00384 -0.00406 -3.12515 D73 -0.04010 -0.00528 0.00000 0.07109 0.07148 0.03138 D74 1.62665 0.00909 0.00000 0.00290 0.00302 1.62967 D75 0.04705 0.00576 0.00000 0.00306 0.00296 0.05001 D76 3.12804 0.00035 0.00000 0.07799 0.07850 -3.07664 D77 0.00171 -0.00081 0.00000 -0.00394 -0.00402 -0.00231 D78 -3.13025 0.00355 0.00000 -0.00105 -0.00111 -3.13136 D79 -1.46151 -0.01274 0.00000 -0.00841 -0.00819 -1.46970 D80 1.71420 -0.02097 0.00000 -0.00007 0.00004 1.71425 D81 -0.04437 -0.00607 0.00000 -0.00517 -0.00512 -0.04949 D82 3.13134 -0.01430 0.00000 0.00317 0.00312 3.13446 D83 -3.11709 -0.00007 0.00000 -0.09090 -0.09081 3.07528 D84 0.05862 -0.00829 0.00000 -0.08256 -0.08258 -0.02396 D85 -0.12126 0.00333 0.00000 0.00679 0.00678 -0.11448 D86 -0.97711 0.01268 0.00000 0.05479 0.05259 -0.92452 D87 -1.51534 0.00252 0.00000 -0.03483 -0.03524 -1.55058 D88 -2.37119 0.01186 0.00000 0.01317 0.01057 -2.36062 D89 1.55015 -0.00428 0.00000 0.05927 0.05959 1.60975 D90 0.69430 0.00507 0.00000 0.10727 0.10540 0.79970 D91 0.02789 0.00443 0.00000 0.00578 0.00579 0.03368 D92 3.14045 0.01091 0.00000 -0.00132 -0.00126 3.13919 D93 -3.12567 -0.00103 0.00000 0.00214 0.00210 -3.12358 D94 -0.01311 0.00546 0.00000 -0.00496 -0.00496 -0.01807 D95 -1.55695 0.01637 0.00000 0.00000 -0.00016 -1.55711 D96 -0.77688 0.00360 0.00000 -0.02496 -0.02479 -0.80167 D97 1.62255 0.00753 0.00000 0.00937 0.00913 1.63168 D98 2.40262 -0.00525 0.00000 -0.01559 -0.01550 2.38712 Item Value Threshold Converged? Maximum Force 0.076262 0.000450 NO RMS Force 0.013085 0.000300 NO Maximum Displacement 0.138130 0.001800 NO RMS Displacement 0.028016 0.001200 NO Predicted change in Energy=-3.604238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034975 0.003364 -0.033628 2 1 0 0.044731 0.000416 1.072581 3 6 0 1.230717 0.233081 -0.720152 4 1 0 2.188452 0.300595 -0.193000 5 6 0 1.163836 0.196193 -2.107959 6 1 0 2.092032 0.179433 -2.693377 7 6 0 -0.024673 -0.035706 -2.786210 8 1 0 -0.004597 -0.053070 -3.895071 9 6 0 -1.340809 0.026825 -0.632565 10 6 0 -1.382713 0.005665 -2.154838 11 1 0 -1.857980 0.943543 -0.235286 12 1 0 -1.951531 -0.848072 -0.271988 13 1 0 -1.996671 -0.885379 -2.468092 14 1 0 -1.925618 0.905344 -2.554328 15 8 0 2.337978 -2.158902 -3.576428 16 6 0 1.763825 -2.082535 -2.501792 17 8 0 2.514889 -2.379504 -1.351590 18 6 0 0.365703 -1.766885 -2.081418 19 6 0 1.669581 -2.229712 -0.232850 20 6 0 0.314306 -1.813951 -0.692533 21 1 0 -0.420039 -1.562271 -2.819550 22 8 0 2.169565 -2.440748 0.859589 23 1 0 -0.481276 -1.648699 0.019051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106255 0.000000 3 C 1.397814 2.162079 0.000000 4 H 2.179726 2.507458 1.095310 0.000000 5 C 2.369463 3.377359 1.389907 2.174351 0.000000 6 H 3.367009 4.290213 2.153685 2.505167 1.097517 7 C 2.753506 3.859584 2.432457 3.425749 1.387932 8 H 3.862059 4.968185 3.418771 4.317392 2.149683 9 C 1.500686 2.197257 2.581271 3.567051 2.911823 10 C 2.551349 3.529002 2.989993 4.085219 2.554097 11 H 2.123178 2.494055 3.206229 4.097412 3.632741 12 H 2.174389 2.552030 3.390641 4.297108 3.763879 13 H 3.293034 4.181904 3.836963 4.908954 3.359806 14 H 3.318347 4.225593 3.711952 4.781963 3.201073 15 O 4.746646 5.615596 3.886633 4.185578 3.013550 16 C 3.664933 4.479968 2.969936 3.345166 2.389077 17 O 3.683077 4.200275 2.978827 2.937996 3.005271 18 C 2.727015 3.629612 2.569272 3.341109 2.119291 19 C 2.774573 3.052500 2.548610 2.583267 3.107543 20 C 1.953156 2.545629 2.242969 2.869366 2.601117 21 H 3.227943 4.219796 3.218036 4.144063 2.471278 22 O 3.365709 3.243389 3.244438 2.936539 4.095276 23 H 1.731648 2.026373 2.649233 3.312425 3.261010 6 7 8 9 10 6 H 0.000000 7 C 2.129634 0.000000 8 H 2.427752 1.109179 0.000000 9 C 4.006823 2.524739 3.526442 0.000000 10 C 3.520522 1.498204 2.220601 1.522996 0.000000 11 H 4.714730 3.290465 4.221647 1.125019 2.188647 12 H 4.823826 3.270173 4.189190 1.126252 2.144189 13 H 4.231083 2.170695 2.587927 2.152076 1.126513 14 H 4.085070 2.133761 2.531101 2.192480 1.124171 15 O 2.511588 3.273305 3.166025 5.193958 4.533190 16 C 2.293670 2.732971 3.031051 4.193109 3.792316 17 O 2.920164 3.741777 4.269590 4.601502 4.639563 18 C 2.672612 1.909478 2.522622 2.868580 2.490840 19 C 3.469386 3.768794 4.577391 3.783409 4.243519 20 C 3.337254 2.767769 3.668603 2.476178 2.886038 21 H 3.059403 1.577284 1.899217 2.855861 1.956274 22 O 4.415306 4.887817 5.747589 4.542925 5.262166 23 H 4.161880 3.267984 4.253658 1.992682 2.876683 11 12 13 14 15 11 H 0.000000 12 H 1.794431 0.000000 13 H 2.889570 2.196885 0.000000 14 H 2.320343 2.878231 1.794205 0.000000 15 O 6.196326 5.571130 4.651822 5.349069 0.000000 16 C 5.235616 4.505530 3.946600 4.747859 1.220789 17 O 5.604530 4.843525 4.881922 5.652867 2.242736 18 C 3.962246 3.080232 2.550957 3.551704 2.505713 19 C 4.744812 3.875940 4.499438 5.305025 3.410467 20 C 3.540011 2.498759 3.058672 3.984734 3.539928 21 H 3.876235 3.057061 1.751420 2.902797 2.921556 22 O 5.373388 4.560758 5.554292 6.294576 4.448150 23 H 2.946137 1.699223 3.010808 3.902761 4.597387 16 17 18 19 20 16 C 0.000000 17 O 1.405436 0.000000 18 C 1.493685 2.350947 0.000000 19 C 2.275663 1.410164 2.309007 0.000000 20 C 2.333808 2.365749 1.390633 1.490281 0.000000 21 H 2.267357 3.381801 1.097313 3.391608 2.264245 22 O 3.404676 2.238819 3.515328 1.219812 2.498788 23 H 3.403431 3.374868 2.267887 2.242145 1.080098 21 22 23 21 H 0.000000 22 O 4.584084 0.000000 23 H 2.840577 2.891505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211606 -1.378283 0.501068 2 1 0 -1.154255 -2.480870 0.570446 3 6 0 -0.429134 -0.604534 1.363005 4 1 0 0.314562 -1.061389 2.024746 5 6 0 -0.520005 0.774017 1.210752 6 1 0 0.203066 1.422841 1.721377 7 6 0 -1.354390 1.361808 0.270188 8 1 0 -1.375847 2.468708 0.202439 9 6 0 -2.345904 -0.877330 -0.344196 10 6 0 -2.432231 0.637416 -0.476893 11 1 0 -3.294322 -1.290394 0.098014 12 1 0 -2.287086 -1.298587 -1.387042 13 1 0 -2.395346 0.887594 -1.574656 14 1 0 -3.425249 1.016788 -0.111173 15 8 0 1.774294 2.270947 -0.044985 16 6 0 1.317915 1.160428 -0.265875 17 8 0 2.144533 0.059888 0.018315 18 6 0 0.033244 0.649491 -0.831258 19 6 0 1.430005 -1.112141 -0.304734 20 6 0 0.080848 -0.740254 -0.816998 21 1 0 -0.747308 1.334666 -1.185333 22 8 0 2.002475 -2.170918 -0.106721 23 1 0 -0.621075 -1.502398 -1.122038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3407473 0.9470466 0.6748264 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.6969066521 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.971094147119E-01 A.U. after 15 cycles Convg = 0.7722D-08 -V/T = 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007608488 0.021468193 0.005139383 2 1 0.001167039 0.001931332 0.001312165 3 6 -0.002779581 0.054564333 0.002568880 4 1 0.001463987 0.003305445 0.001465401 5 6 0.033347801 0.074317594 -0.002543408 6 1 0.006644232 0.011351591 -0.002945382 7 6 -0.005466193 0.033574650 -0.001513339 8 1 -0.000300710 0.003555732 -0.001552509 9 6 -0.010353700 0.034111590 -0.005147286 10 6 -0.011828615 0.033144078 0.006585072 11 1 -0.000681964 0.001411764 -0.002748356 12 1 -0.005694264 0.004348584 0.003188666 13 1 -0.004982780 0.003292026 -0.002393695 14 1 -0.000017799 0.001468336 0.002554648 15 8 0.001615310 -0.001099290 -0.001826180 16 6 -0.001094297 -0.026327932 0.002328398 17 8 0.001372484 -0.001870544 -0.000202800 18 6 -0.003106637 -0.062362553 -0.024915350 19 6 0.000010748 -0.007099646 0.000745965 20 6 0.011766405 -0.049827228 0.018994480 21 1 -0.008202640 -0.073213751 -0.012311719 22 8 0.001830302 -0.001455917 0.001732233 23 1 -0.012317617 -0.058588389 0.011484733 ------------------------------------------------------------------- Cartesian Forces: Max 0.074317594 RMS 0.021476658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060073771 RMS 0.010167139 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04723 -0.00371 0.00075 0.00495 0.01002 Eigenvalues --- 0.01206 0.01377 0.01544 0.01762 0.01852 Eigenvalues --- 0.01958 0.02321 0.02541 0.02670 0.03278 Eigenvalues --- 0.03643 0.03832 0.03913 0.04314 0.04755 Eigenvalues --- 0.05345 0.05794 0.05953 0.06494 0.06605 Eigenvalues --- 0.07084 0.07676 0.07802 0.07960 0.08158 Eigenvalues --- 0.09386 0.11206 0.12134 0.12448 0.14749 Eigenvalues --- 0.15454 0.16754 0.17906 0.19658 0.24102 Eigenvalues --- 0.26974 0.29175 0.30866 0.31246 0.31324 Eigenvalues --- 0.31689 0.34308 0.34788 0.35362 0.35599 Eigenvalues --- 0.37253 0.37522 0.38190 0.39032 0.40214 Eigenvalues --- 0.41322 0.43344 0.52959 0.63416 0.67078 Eigenvalues --- 0.74870 1.19203 1.20432 Eigenvectors required to have negative eigenvalues: D80 A56 D4 A5 D10 1 0.21577 -0.21121 -0.21021 0.20521 0.20109 D82 D22 D17 D11 D39 1 0.18539 0.17581 0.17121 0.16801 -0.16740 RFO step: Lambda0=5.589402887D-03 Lambda=-8.59451535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02103143 RMS(Int)= 0.00080642 Iteration 2 RMS(Cart)= 0.00066752 RMS(Int)= 0.00052133 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00052133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09052 0.00132 0.00000 0.00091 0.00091 2.09143 R2 2.64149 0.01554 0.00000 0.01577 0.01542 2.65691 R3 2.83589 0.00254 0.00000 -0.00144 -0.00231 2.83358 R4 3.27234 0.05644 0.00000 0.08564 0.08625 3.35859 R5 2.06984 0.00219 0.00000 0.00093 0.00093 2.07077 R6 2.62654 0.01158 0.00000 -0.01191 -0.01243 2.61411 R7 2.07401 0.00039 0.00000 0.00422 0.00420 2.07821 R8 2.62281 0.01645 0.00000 0.00413 0.00375 2.62656 R9 4.00488 0.06007 0.00000 0.15114 0.15136 4.15624 R10 4.33441 0.04402 0.00000 0.08183 0.08196 4.41637 R11 2.09604 0.00149 0.00000 -0.00205 -0.00205 2.09400 R12 2.83120 0.00499 0.00000 -0.00378 -0.00444 2.82675 R13 2.98063 0.04082 0.00000 0.09497 0.09499 3.07563 R14 2.87805 0.00622 0.00000 0.00037 0.00006 2.87811 R15 2.12598 0.00049 0.00000 -0.00068 -0.00068 2.12529 R16 2.12831 0.00073 0.00000 -0.00109 -0.00109 2.12722 R17 3.76562 0.04552 0.00000 0.13278 0.13291 3.89853 R18 2.12880 0.00078 0.00000 -0.00029 -0.00029 2.12851 R19 2.12437 0.00028 0.00000 0.00056 0.00056 2.12494 R20 3.69682 0.04076 0.00000 0.08006 0.08005 3.77687 R21 2.30696 0.00244 0.00000 0.00038 0.00038 2.30734 R22 2.65589 0.00370 0.00000 0.00543 0.00538 2.66127 R23 2.82266 0.00367 0.00000 -0.00904 -0.00910 2.81355 R24 2.66482 0.00357 0.00000 -0.00730 -0.00732 2.65750 R25 2.62791 0.01804 0.00000 0.01316 0.01409 2.64201 R26 2.07362 0.01017 0.00000 -0.00077 -0.00026 2.07336 R27 2.81622 0.00437 0.00000 0.01370 0.01373 2.82995 R28 2.30511 0.00255 0.00000 0.00075 0.00075 2.30586 R29 2.04109 0.01577 0.00000 -0.00964 -0.00906 2.03203 A1 2.07603 0.00012 0.00000 -0.00677 -0.00718 2.06885 A2 1.99020 -0.00025 0.00000 0.00067 -0.00021 1.98999 A3 1.54046 0.00246 0.00000 -0.02074 -0.02059 1.51987 A4 2.19648 -0.00124 0.00000 -0.00625 -0.00685 2.18963 A5 2.01170 0.00133 0.00000 0.04335 0.04343 2.05513 A6 2.11969 0.00011 0.00000 -0.00845 -0.00831 2.11138 A7 2.03183 -0.00233 0.00000 -0.00091 -0.00135 2.03048 A8 2.12265 0.00126 0.00000 0.00691 0.00703 2.12968 A9 2.08553 0.00350 0.00000 0.00132 0.00112 2.08666 A10 2.13362 -0.00028 0.00000 -0.00222 -0.00231 2.13132 A11 1.60100 0.00731 0.00000 -0.00863 -0.00856 1.59244 A12 2.04991 -0.00372 0.00000 -0.00322 -0.00325 2.04666 A13 1.88708 -0.01243 0.00000 -0.01974 -0.01976 1.86732 A14 1.08022 0.00009 0.00000 0.00549 0.00531 1.08552 A15 2.06650 0.00063 0.00000 -0.00005 -0.00004 2.06646 A16 2.17202 -0.00266 0.00000 -0.00207 -0.00219 2.16983 A17 1.96783 0.00025 0.00000 -0.00544 -0.00531 1.96252 A18 2.02432 0.00134 0.00000 0.00159 0.00172 2.02604 A19 1.53904 -0.00168 0.00000 -0.00044 -0.00038 1.53867 A20 2.00857 0.00236 0.00000 -0.00656 -0.00658 2.00199 A21 1.86841 -0.00473 0.00000 0.00498 0.00510 1.87351 A22 1.93607 0.00553 0.00000 0.00402 0.00344 1.93951 A23 1.93011 -0.00031 0.00000 0.00368 0.00361 1.93373 A24 1.86951 -0.00232 0.00000 -0.00554 -0.00497 1.86454 A25 1.90396 -0.00302 0.00000 0.01952 0.01951 1.92347 A26 1.84487 -0.00068 0.00000 0.00004 -0.00002 1.84485 A27 2.44646 0.00293 0.00000 -0.02384 -0.02373 2.42273 A28 1.01929 -0.00117 0.00000 -0.00873 -0.00829 1.01100 A29 1.97867 0.00231 0.00000 0.00373 0.00349 1.98217 A30 1.93370 0.00259 0.00000 0.00261 0.00245 1.93615 A31 1.88609 -0.00244 0.00000 -0.00291 -0.00282 1.88327 A32 1.87961 -0.00142 0.00000 -0.00243 -0.00222 1.87739 A33 1.93624 -0.00076 0.00000 0.00047 0.00057 1.93681 A34 1.91476 -0.00036 0.00000 -0.01995 -0.02024 1.89452 A35 1.84523 -0.00041 0.00000 -0.00177 -0.00177 1.84345 A36 1.09252 -0.00105 0.00000 -0.00316 -0.00275 1.08977 A37 2.43156 0.00126 0.00000 0.01992 0.02001 2.45157 A38 2.04414 -0.00079 0.00000 -0.00641 -0.00641 2.03773 A39 2.34785 0.00103 0.00000 0.00418 0.00420 2.35205 A40 1.89077 -0.00034 0.00000 0.00209 0.00205 1.89282 A41 1.88229 0.00428 0.00000 -0.00070 -0.00065 1.88164 A42 1.40981 0.00378 0.00000 -0.00880 -0.00890 1.40091 A43 1.62861 0.00036 0.00000 -0.01742 -0.01663 1.61198 A44 1.65944 -0.00597 0.00000 -0.03329 -0.03329 1.62615 A45 1.88444 -0.00204 0.00000 0.00337 0.00321 1.88764 A46 2.11805 0.00221 0.00000 -0.00916 -0.00982 2.10823 A47 2.28058 -0.00012 0.00000 0.00683 0.00542 2.28601 A48 1.90716 -0.00114 0.00000 0.00420 0.00430 1.91146 A49 2.03356 -0.00080 0.00000 0.00372 0.00365 2.03721 A50 2.34237 0.00189 0.00000 -0.00785 -0.00791 2.33447 A51 1.85865 -0.00101 0.00000 -0.01049 -0.01086 1.84779 A52 2.31860 -0.00779 0.00000 0.03631 0.03411 2.35271 A53 2.10520 0.00897 0.00000 -0.02880 -0.02922 2.07597 A54 1.55756 0.00616 0.00000 0.03131 0.03133 1.58889 A55 1.84758 0.00219 0.00000 0.00557 0.00605 1.85362 A56 1.47699 0.00876 0.00000 -0.05713 -0.05653 1.42046 A57 1.80383 0.00481 0.00000 -0.06871 -0.06761 1.73622 D1 0.11783 0.00393 0.00000 0.02440 0.02419 0.14202 D2 3.11773 -0.00346 0.00000 0.00584 0.00568 3.12341 D3 3.02985 -0.00369 0.00000 -0.04384 -0.04384 2.98601 D4 -0.25343 -0.01108 0.00000 -0.06240 -0.06235 -0.31578 D5 -1.67753 -0.00023 0.00000 0.02613 0.02630 -1.65123 D6 1.32237 -0.00762 0.00000 0.00757 0.00779 1.33017 D7 -3.12298 -0.00237 0.00000 -0.01901 -0.01920 3.14100 D8 1.00744 0.00004 0.00000 -0.02314 -0.02329 0.98415 D9 -0.99725 0.00065 0.00000 -0.02806 -0.02795 -1.02520 D10 0.23840 0.00488 0.00000 0.04713 0.04691 0.28531 D11 -1.91436 0.00729 0.00000 0.04300 0.04282 -1.87154 D12 2.36414 0.00790 0.00000 0.03808 0.03816 2.40230 D13 -2.28129 0.00222 0.00000 -0.02233 -0.02199 -2.30328 D14 -0.16233 0.00401 0.00000 -0.03014 -0.03068 -0.19301 D15 -2.94101 0.01365 0.00000 0.05916 0.05928 -2.88174 D16 0.01617 0.01000 0.00000 0.03218 0.03222 0.04839 D17 -0.98626 0.00446 0.00000 0.03087 0.03104 -0.95522 D18 0.05863 0.00614 0.00000 0.03922 0.03921 0.09783 D19 3.01581 0.00250 0.00000 0.01224 0.01215 3.02796 D20 2.01338 -0.00305 0.00000 0.01093 0.01097 2.02435 D21 -3.14009 -0.00678 0.00000 0.00631 0.00628 -3.13381 D22 0.22593 -0.00319 0.00000 0.00894 0.00878 0.23471 D23 -1.38057 -0.00840 0.00000 0.00230 0.00244 -1.37813 D24 -0.17934 -0.00964 0.00000 -0.01969 -0.01975 -0.19909 D25 -3.09650 -0.00605 0.00000 -0.01706 -0.01725 -3.11376 D26 1.58018 -0.01126 0.00000 -0.02370 -0.02359 1.55659 D27 -1.87032 0.00376 0.00000 0.00041 0.00040 -1.86991 D28 1.49570 0.00734 0.00000 0.00304 0.00290 1.49861 D29 -0.11080 0.00214 0.00000 -0.00360 -0.00343 -0.11423 D30 -1.82323 -0.00360 0.00000 0.00565 0.00554 -1.81769 D31 0.05613 -0.00569 0.00000 0.01164 0.01145 0.06759 D32 2.34838 -0.00668 0.00000 0.01046 0.01032 2.35870 D33 0.30396 0.00015 0.00000 -0.00114 -0.00104 0.30292 D34 2.18332 -0.00193 0.00000 0.00485 0.00488 2.18819 D35 -1.80761 -0.00292 0.00000 0.00367 0.00374 -1.80388 D36 2.25926 0.00143 0.00000 0.00470 0.00469 2.26396 D37 -2.14456 -0.00065 0.00000 0.01068 0.01061 -2.13395 D38 0.14769 -0.00165 0.00000 0.00951 0.00947 0.15717 D39 -0.22029 -0.00393 0.00000 -0.02272 -0.02268 -0.24297 D40 -2.33587 -0.00562 0.00000 -0.02413 -0.02409 -2.35996 D41 1.93339 -0.00514 0.00000 -0.02174 -0.02166 1.91173 D42 3.14084 -0.00036 0.00000 -0.01997 -0.02004 3.12080 D43 1.02525 -0.00205 0.00000 -0.02137 -0.02145 1.00380 D44 -0.98867 -0.00156 0.00000 -0.01899 -0.01902 -1.00769 D45 0.18952 -0.00176 0.00000 0.01400 0.01403 0.20355 D46 2.28706 -0.00179 0.00000 0.01261 0.01272 2.29978 D47 0.00031 0.00298 0.00000 -0.00411 -0.00419 -0.00388 D48 2.14603 0.00678 0.00000 -0.00008 -0.00036 2.14567 D49 -2.12559 0.00507 0.00000 -0.00334 -0.00345 -2.12904 D50 0.98554 0.00835 0.00000 0.00777 0.00707 0.99261 D51 2.11993 -0.00179 0.00000 0.00056 0.00055 2.12048 D52 -2.01754 0.00201 0.00000 0.00460 0.00439 -2.01315 D53 -0.00598 0.00030 0.00000 0.00133 0.00130 -0.00467 D54 3.10515 0.00357 0.00000 0.01245 0.01182 3.11697 D55 -2.16102 -0.00404 0.00000 -0.00059 -0.00040 -2.16142 D56 -0.01530 -0.00024 0.00000 0.00345 0.00343 -0.01187 D57 1.99626 -0.00195 0.00000 0.00019 0.00035 1.99661 D58 -1.17579 0.00133 0.00000 0.01130 0.01087 -1.16493 D59 -1.08359 -0.00631 0.00000 -0.00800 -0.00750 -1.09108 D60 1.06213 -0.00251 0.00000 -0.00397 -0.00366 1.05847 D61 3.07370 -0.00422 0.00000 -0.00723 -0.00675 3.06695 D62 -0.09836 -0.00095 0.00000 0.00388 0.00377 -0.09459 D63 0.67839 0.00491 0.00000 0.00966 0.00829 0.68668 D64 -2.55377 -0.00205 0.00000 -0.00016 -0.00055 -2.55432 D65 2.40252 0.00354 0.00000 -0.01033 -0.01119 2.39133 D66 -0.52944 -0.00242 0.00000 0.00501 0.00583 -0.52361 D67 -2.27913 -0.00065 0.00000 -0.00054 -0.00031 -2.27944 D68 2.56850 0.00220 0.00000 0.01994 0.02022 2.58872 D69 3.14043 0.00088 0.00000 -0.00560 -0.00519 3.13523 D70 -0.02805 -0.00206 0.00000 -0.00970 -0.00976 -0.03782 D71 -1.54549 0.00215 0.00000 -0.00316 -0.00289 -1.54838 D72 -3.12515 0.00022 0.00000 0.01875 0.01826 -3.10689 D73 0.03138 -0.00295 0.00000 -0.04640 -0.04585 -0.01447 D74 1.62967 0.00587 0.00000 0.00220 0.00311 1.63278 D75 0.05001 0.00394 0.00000 0.02411 0.02426 0.07427 D76 -3.07664 0.00077 0.00000 -0.04104 -0.03986 -3.11650 D77 -0.00231 -0.00067 0.00000 -0.00727 -0.00735 -0.00966 D78 -3.13136 0.00217 0.00000 -0.01148 -0.01085 3.14098 D79 -1.46970 -0.00829 0.00000 -0.01240 -0.01246 -1.48216 D80 1.71425 -0.01351 0.00000 0.07490 0.07629 1.79054 D81 -0.04949 -0.00422 0.00000 -0.02718 -0.02719 -0.07668 D82 3.13446 -0.00944 0.00000 0.06012 0.06156 -3.08717 D83 3.07528 -0.00063 0.00000 0.04597 0.04560 3.12088 D84 -0.02396 -0.00585 0.00000 0.13328 0.13434 0.11039 D85 -0.11448 0.00213 0.00000 -0.00415 -0.00405 -0.11853 D86 -0.92452 0.01051 0.00000 0.01093 0.01074 -0.91378 D87 -1.55058 0.00129 0.00000 0.02629 0.02609 -1.52449 D88 -2.36062 0.00966 0.00000 0.04137 0.04088 -2.31974 D89 1.60975 -0.00268 0.00000 -0.05533 -0.05456 1.55519 D90 0.79970 0.00570 0.00000 -0.04024 -0.03977 0.75994 D91 0.03368 0.00312 0.00000 0.02204 0.02201 0.05569 D92 3.13919 0.00711 0.00000 -0.05049 -0.04810 3.09108 D93 -3.12358 -0.00047 0.00000 0.02744 0.02648 -3.09709 D94 -0.01807 0.00353 0.00000 -0.04509 -0.04363 -0.06170 D95 -1.55711 0.01106 0.00000 -0.05552 -0.05770 -1.61481 D96 -0.80167 0.00065 0.00000 -0.08688 -0.08696 -0.88863 D97 1.63168 0.00550 0.00000 0.04111 0.03930 1.67098 D98 2.38712 -0.00490 0.00000 0.00976 0.01004 2.39716 Item Value Threshold Converged? Maximum Force 0.060074 0.000450 NO RMS Force 0.010167 0.000300 NO Maximum Displacement 0.128102 0.001800 NO RMS Displacement 0.021257 0.001200 NO Predicted change in Energy=-2.874386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039206 -0.018021 -0.047086 2 1 0 0.056670 -0.017511 1.059512 3 6 0 1.230411 0.266173 -0.737759 4 1 0 2.184047 0.353472 -0.205087 5 6 0 1.162251 0.231404 -2.118970 6 1 0 2.090833 0.199137 -2.707297 7 6 0 -0.028076 -0.011721 -2.794159 8 1 0 -0.010727 -0.033263 -3.901910 9 6 0 -1.339187 0.025719 -0.635746 10 6 0 -1.381465 0.026420 -2.158189 11 1 0 -1.851825 0.937089 -0.221667 12 1 0 -1.954763 -0.852201 -0.293009 13 1 0 -2.003000 -0.855565 -2.481418 14 1 0 -1.919902 0.934478 -2.545421 15 8 0 2.338825 -2.178336 -3.562220 16 6 0 1.757852 -2.103915 -2.490887 17 8 0 2.516106 -2.384176 -1.337734 18 6 0 0.357614 -1.815048 -2.075416 19 6 0 1.673005 -2.235849 -0.222016 20 6 0 0.306497 -1.827074 -0.678313 21 1 0 -0.415126 -1.592338 -2.821781 22 8 0 2.170131 -2.443359 0.872842 23 1 0 -0.474695 -1.716488 0.052297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106736 0.000000 3 C 1.405975 2.165255 0.000000 4 H 2.182502 2.502513 1.095802 0.000000 5 C 2.369841 3.374465 1.383329 2.172997 0.000000 6 H 3.366460 4.286444 2.150325 2.508698 1.099742 7 C 2.747904 3.854607 2.426890 3.424930 1.389917 8 H 3.855177 4.961904 3.412028 4.316607 2.150535 9 C 1.499466 2.196403 2.582839 3.564557 2.915382 10 C 2.545002 3.524736 2.982784 4.078535 2.552263 11 H 2.125725 2.488983 3.196350 4.077885 3.630758 12 H 2.175373 2.563569 3.404982 4.311743 3.771487 13 H 3.286040 4.181239 3.841040 4.916789 3.366257 14 H 3.314669 4.220031 3.693067 4.759950 3.189959 15 O 4.723493 5.589079 3.896381 4.207654 3.045348 16 C 3.643744 4.455607 2.994824 3.383087 2.438602 17 O 3.660533 4.170937 3.006216 2.981253 3.047050 18 C 2.728519 3.626221 2.623468 3.396538 2.199387 19 C 2.760192 3.029170 2.592681 2.639324 3.153830 20 C 1.934571 2.521302 2.288850 2.916148 2.654268 21 H 3.222394 4.215104 3.241142 4.170008 2.511592 22 O 3.356989 3.222778 3.289175 2.997397 4.137767 23 H 1.777291 2.045324 2.731762 3.379333 3.344888 6 7 8 9 10 6 H 0.000000 7 C 2.131145 0.000000 8 H 2.428511 1.108096 0.000000 9 C 4.010789 2.525699 3.526486 0.000000 10 C 3.519688 1.495852 2.218794 1.523030 0.000000 11 H 4.718842 3.293024 4.227932 1.124657 2.191043 12 H 4.827105 3.267152 4.180204 1.125676 2.139987 13 H 4.233543 2.170301 2.581304 2.150306 1.126358 14 H 4.080799 2.129828 2.534074 2.193155 1.124469 15 O 2.538656 3.299449 3.199550 5.191327 4.546737 16 C 2.337040 2.767452 3.066995 4.191484 3.808455 17 O 2.954669 3.771284 4.299614 4.600398 4.655661 18 C 2.731348 1.979227 2.578083 2.887942 2.534217 19 C 3.504334 3.802150 4.607381 3.789348 4.265725 20 C 3.377301 2.807891 3.702697 2.478493 2.911132 21 H 3.082583 1.627551 1.939312 2.872411 1.998636 22 O 4.450446 4.918523 5.776067 4.548351 5.282120 23 H 4.226927 3.347837 4.322530 2.063016 2.957399 11 12 13 14 15 11 H 0.000000 12 H 1.793668 0.000000 13 H 2.888414 2.188943 0.000000 14 H 2.324752 2.875204 1.793113 0.000000 15 O 6.198928 5.557093 4.665758 5.372173 0.000000 16 C 5.237063 4.492324 3.962635 4.770816 1.220992 17 O 5.599573 4.840152 4.905812 5.670109 2.241013 18 C 3.986510 3.074271 2.580300 3.601094 2.503550 19 C 4.742568 3.883326 4.530242 5.325238 3.406404 20 C 3.536590 2.492415 3.086875 4.008629 3.545513 21 H 3.901627 3.051717 1.783263 2.953900 2.911338 22 O 5.366703 4.572280 5.584548 6.310520 4.446175 23 H 3.002167 1.748379 3.081658 3.983011 4.603687 16 17 18 19 20 16 C 0.000000 17 O 1.408282 0.000000 18 C 1.488868 2.350993 0.000000 19 C 2.274288 1.406288 2.311367 0.000000 20 C 2.338483 2.372250 1.398090 1.497547 0.000000 21 H 2.256775 3.379575 1.097173 3.396053 2.273829 22 O 3.405858 2.238268 3.517416 1.220208 2.501803 23 H 3.406194 3.364950 2.286836 2.226567 1.075305 21 22 23 21 H 0.000000 22 O 4.588903 0.000000 23 H 2.877375 2.862995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177486 -1.380292 0.484416 2 1 0 -1.098321 -2.481128 0.566611 3 6 0 -0.451867 -0.585311 1.388987 4 1 0 0.279162 -1.032371 2.072006 5 6 0 -0.566416 0.784207 1.231198 6 1 0 0.151354 1.449926 1.732255 7 6 0 -1.397518 1.350525 0.271812 8 1 0 -1.436419 2.455205 0.194057 9 6 0 -2.327194 -0.912184 -0.356683 10 6 0 -2.451371 0.600777 -0.479750 11 1 0 -3.264171 -1.355522 0.079643 12 1 0 -2.256288 -1.319617 -1.403639 13 1 0 -2.422218 0.856182 -1.576381 14 1 0 -3.454256 0.953401 -0.113268 15 8 0 1.749147 2.288047 -0.053629 16 6 0 1.308677 1.171789 -0.278964 17 8 0 2.146917 0.084371 0.034299 18 6 0 0.051544 0.641333 -0.874750 19 6 0 1.457008 -1.097634 -0.289022 20 6 0 0.101478 -0.754996 -0.825477 21 1 0 -0.738816 1.321428 -1.216202 22 8 0 2.041211 -2.148443 -0.080656 23 1 0 -0.539361 -1.548583 -1.165807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3316108 0.9364265 0.6721731 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.3845821710 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.682567083592E-01 A.U. after 16 cycles Convg = 0.3545D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011879987 0.019186152 0.000923501 2 1 0.001178754 0.001103911 0.000850435 3 6 -0.009672003 0.041939889 0.010201032 4 1 0.001150201 0.002853918 0.001108445 5 6 0.025095834 0.056785248 -0.010589879 6 1 0.005183905 0.011099928 -0.002415111 7 6 -0.002789670 0.030677545 -0.000420352 8 1 -0.000405979 0.002111317 -0.000961784 9 6 -0.008549170 0.030003552 -0.005594480 10 6 -0.009311103 0.029294135 0.005472743 11 1 -0.000394322 0.001574090 -0.002796211 12 1 -0.004268031 0.003615991 0.003769746 13 1 -0.003757392 0.002962857 -0.002856236 14 1 -0.000037969 0.001489975 0.002596631 15 8 0.001252283 -0.000511133 -0.001282949 16 6 -0.001445551 -0.023284946 0.002944107 17 8 0.001155033 -0.001134637 -0.000696643 18 6 -0.003649859 -0.047341080 -0.014983322 19 6 -0.001086748 -0.004998513 0.001156680 20 6 0.019818234 -0.038280294 0.010768650 21 1 -0.006593614 -0.064944443 -0.008841089 22 8 0.001447235 -0.000979350 0.000905820 23 1 -0.016200055 -0.053224112 0.010740267 ------------------------------------------------------------------- Cartesian Forces: Max 0.064944443 RMS 0.017948045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047405701 RMS 0.008308161 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04244 -0.00057 0.00075 0.00710 0.01005 Eigenvalues --- 0.01194 0.01378 0.01526 0.01763 0.01879 Eigenvalues --- 0.01960 0.02319 0.02538 0.02632 0.03262 Eigenvalues --- 0.03618 0.03801 0.03926 0.04275 0.04573 Eigenvalues --- 0.05353 0.05767 0.05857 0.06511 0.06600 Eigenvalues --- 0.07076 0.07583 0.07833 0.08045 0.08053 Eigenvalues --- 0.09369 0.11161 0.12079 0.12350 0.14577 Eigenvalues --- 0.15387 0.16698 0.17839 0.18984 0.24015 Eigenvalues --- 0.26929 0.29164 0.30839 0.31243 0.31320 Eigenvalues --- 0.31669 0.34315 0.34769 0.35346 0.35583 Eigenvalues --- 0.37241 0.37502 0.38162 0.39009 0.40184 Eigenvalues --- 0.41271 0.43294 0.52945 0.63219 0.66996 Eigenvalues --- 0.74684 1.19203 1.20428 Eigenvectors required to have negative eigenvalues: D83 D4 D10 A5 A54 1 -0.21274 -0.19923 0.19302 0.19184 -0.18810 D22 A17 A56 D76 D80 1 0.18165 0.17833 -0.17779 0.17618 0.17082 RFO step: Lambda0=8.867179682D-03 Lambda=-7.17482133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02539381 RMS(Int)= 0.00083218 Iteration 2 RMS(Cart)= 0.00073320 RMS(Int)= 0.00049688 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00049688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09143 0.00087 0.00000 0.00205 0.00205 2.09348 R2 2.65691 0.00717 0.00000 0.01157 0.01151 2.66842 R3 2.83358 0.00185 0.00000 -0.00101 -0.00156 2.83202 R4 3.35859 0.04675 0.00000 0.10455 0.10545 3.46404 R5 2.07077 0.00177 0.00000 -0.00188 -0.00188 2.06888 R6 2.61411 0.01462 0.00000 0.00658 0.00619 2.62030 R7 2.07821 0.00031 0.00000 0.00064 0.00064 2.07885 R8 2.62656 0.01014 0.00000 0.00681 0.00653 2.63309 R9 4.15624 0.04741 0.00000 0.08197 0.08211 4.23835 R10 4.41637 0.03569 0.00000 0.09869 0.09868 4.51505 R11 2.09400 0.00091 0.00000 -0.00101 -0.00101 2.09299 R12 2.82675 0.00255 0.00000 -0.00635 -0.00716 2.81959 R13 3.07563 0.03524 0.00000 0.09940 0.09973 3.17535 R14 2.87811 0.00457 0.00000 -0.00165 -0.00163 2.87648 R15 2.12529 0.00043 0.00000 -0.00072 -0.00072 2.12458 R16 2.12722 0.00066 0.00000 -0.00077 -0.00077 2.12645 R17 3.89853 0.03875 0.00000 0.14150 0.14124 4.03977 R18 2.12851 0.00057 0.00000 0.00019 0.00019 2.12870 R19 2.12494 0.00033 0.00000 0.00061 0.00061 2.12555 R20 3.77687 0.03532 0.00000 0.09466 0.09473 3.87161 R21 2.30734 0.00175 0.00000 0.00076 0.00076 2.30810 R22 2.66127 0.00212 0.00000 -0.00032 -0.00044 2.66083 R23 2.81355 0.00289 0.00000 -0.00836 -0.00844 2.80511 R24 2.65750 0.00252 0.00000 -0.00166 -0.00167 2.65583 R25 2.64201 0.01035 0.00000 0.01770 0.01818 2.66019 R26 2.07336 0.00811 0.00000 0.00078 0.00092 2.07428 R27 2.82995 0.00234 0.00000 0.00441 0.00452 2.83447 R28 2.30586 0.00157 0.00000 0.00025 0.00025 2.30611 R29 2.03203 0.01533 0.00000 -0.00911 -0.00890 2.02313 A1 2.06885 0.00013 0.00000 -0.01219 -0.01276 2.05609 A2 1.98999 -0.00011 0.00000 -0.00860 -0.01004 1.97995 A3 1.51987 0.00225 0.00000 -0.02178 -0.02151 1.49835 A4 2.18963 -0.00152 0.00000 -0.00273 -0.00485 2.18478 A5 2.05513 0.00095 0.00000 0.06949 0.06970 2.12483 A6 2.11138 0.00010 0.00000 -0.00259 -0.00255 2.10883 A7 2.03048 -0.00156 0.00000 -0.01432 -0.01583 2.01464 A8 2.12968 0.00061 0.00000 0.00840 0.00831 2.13799 A9 2.08666 0.00342 0.00000 -0.00078 -0.00043 2.08622 A10 2.13132 -0.00097 0.00000 -0.00397 -0.00458 2.12674 A11 1.59244 0.00443 0.00000 0.00599 0.00597 1.59841 A12 2.04666 -0.00286 0.00000 0.00834 0.00843 2.05509 A13 1.86732 -0.00970 0.00000 -0.00009 -0.00018 1.86714 A14 1.08552 0.00131 0.00000 0.00965 0.00963 1.09516 A15 2.06646 0.00070 0.00000 0.00074 0.00084 2.06730 A16 2.16983 -0.00235 0.00000 0.00113 0.00083 2.17067 A17 1.96252 -0.00072 0.00000 -0.01330 -0.01301 1.94951 A18 2.02604 0.00109 0.00000 -0.00153 -0.00130 2.02474 A19 1.53867 -0.00097 0.00000 -0.00212 -0.00213 1.53653 A20 2.00199 0.00223 0.00000 -0.00890 -0.00918 1.99281 A21 1.87351 -0.00346 0.00000 0.00602 0.00626 1.87976 A22 1.93951 0.00391 0.00000 0.00325 0.00286 1.94237 A23 1.93373 -0.00059 0.00000 0.00362 0.00367 1.93740 A24 1.86454 -0.00169 0.00000 -0.00352 -0.00305 1.86148 A25 1.92347 -0.00254 0.00000 0.01892 0.01887 1.94234 A26 1.84485 -0.00051 0.00000 0.00024 0.00013 1.84498 A27 2.42273 0.00276 0.00000 -0.02346 -0.02345 2.39928 A28 1.01100 -0.00111 0.00000 -0.01202 -0.01161 0.99938 A29 1.98217 0.00215 0.00000 0.00176 0.00138 1.98354 A30 1.93615 0.00171 0.00000 -0.00242 -0.00270 1.93345 A31 1.88327 -0.00186 0.00000 0.00007 0.00024 1.88351 A32 1.87739 -0.00106 0.00000 -0.00077 -0.00043 1.87696 A33 1.93681 -0.00074 0.00000 0.00267 0.00282 1.93964 A34 1.89452 -0.00103 0.00000 -0.03094 -0.03119 1.86333 A35 1.84345 -0.00033 0.00000 -0.00155 -0.00154 1.84191 A36 1.08977 -0.00089 0.00000 -0.00135 -0.00081 1.08895 A37 2.45157 0.00184 0.00000 0.02851 0.02854 2.48012 A38 2.03773 -0.00074 0.00000 -0.00272 -0.00270 2.03503 A39 2.35205 0.00059 0.00000 0.00074 0.00077 2.35282 A40 1.89282 0.00007 0.00000 0.00208 0.00202 1.89484 A41 1.88164 0.00255 0.00000 0.00033 0.00035 1.88199 A42 1.40091 0.00330 0.00000 0.00653 0.00655 1.40746 A43 1.61198 0.00060 0.00000 0.00599 0.00646 1.61843 A44 1.62615 -0.00515 0.00000 -0.00232 -0.00230 1.62384 A45 1.88764 -0.00206 0.00000 0.00274 0.00293 1.89058 A46 2.10823 0.00136 0.00000 0.00428 0.00448 2.11271 A47 2.28601 0.00057 0.00000 -0.00656 -0.00697 2.27904 A48 1.91146 -0.00119 0.00000 0.00411 0.00433 1.91579 A49 2.03721 -0.00067 0.00000 -0.00185 -0.00196 2.03525 A50 2.33447 0.00184 0.00000 -0.00224 -0.00235 2.33212 A51 1.84779 0.00036 0.00000 -0.00912 -0.00950 1.83830 A52 2.35271 -0.00707 0.00000 0.02079 0.01839 2.37111 A53 2.07597 0.00705 0.00000 -0.02121 -0.02179 2.05418 A54 1.58889 0.00496 0.00000 0.00424 0.00398 1.59288 A55 1.85362 0.00165 0.00000 -0.00639 -0.00662 1.84700 A56 1.42046 0.00631 0.00000 -0.07894 -0.07859 1.34186 A57 1.73622 0.00342 0.00000 -0.07183 -0.07125 1.66497 D1 0.14202 0.00295 0.00000 0.03998 0.03962 0.18164 D2 3.12341 -0.00279 0.00000 -0.01732 -0.01720 3.10621 D3 2.98601 -0.00331 0.00000 -0.06005 -0.06041 2.92560 D4 -0.31578 -0.00904 0.00000 -0.11734 -0.11723 -0.43302 D5 -1.65123 -0.00074 0.00000 0.02972 0.02995 -1.62127 D6 1.33017 -0.00647 0.00000 -0.02758 -0.02687 1.30330 D7 3.14100 -0.00162 0.00000 -0.02113 -0.02117 3.11983 D8 0.98415 0.00026 0.00000 -0.02434 -0.02439 0.95976 D9 -1.02520 0.00079 0.00000 -0.02979 -0.02968 -1.05488 D10 0.28531 0.00434 0.00000 0.07556 0.07554 0.36085 D11 -1.87154 0.00622 0.00000 0.07235 0.07232 -1.79922 D12 2.40230 0.00675 0.00000 0.06690 0.06703 2.46933 D13 -2.30328 0.00213 0.00000 -0.00953 -0.00876 -2.31203 D14 -0.19301 0.00383 0.00000 -0.01857 -0.01876 -0.21178 D15 -2.88174 0.01059 0.00000 0.06082 0.06061 -2.82113 D16 0.04839 0.00794 0.00000 0.08203 0.08180 0.13018 D17 -0.95522 0.00272 0.00000 0.06421 0.06396 -0.89126 D18 0.09783 0.00474 0.00000 0.00175 0.00160 0.09944 D19 3.02796 0.00209 0.00000 0.02295 0.02279 3.05075 D20 2.02435 -0.00313 0.00000 0.00513 0.00496 2.02931 D21 -3.13381 -0.00510 0.00000 -0.01134 -0.01156 3.13781 D22 0.23471 -0.00229 0.00000 -0.01302 -0.01341 0.22130 D23 -1.37813 -0.00640 0.00000 -0.02195 -0.02191 -1.40004 D24 -0.19909 -0.00697 0.00000 0.00840 0.00828 -0.19081 D25 -3.11376 -0.00416 0.00000 0.00671 0.00643 -3.10732 D26 1.55659 -0.00827 0.00000 -0.00221 -0.00207 1.55452 D27 -1.86991 0.00292 0.00000 0.00801 0.00794 -1.86197 D28 1.49861 0.00573 0.00000 0.00632 0.00609 1.50470 D29 -0.11423 0.00162 0.00000 -0.00260 -0.00241 -0.11664 D30 -1.81769 -0.00336 0.00000 0.00201 0.00159 -1.81611 D31 0.06759 -0.00559 0.00000 0.00371 0.00346 0.07104 D32 2.35870 -0.00548 0.00000 -0.00248 -0.00309 2.35561 D33 0.30292 -0.00013 0.00000 0.00338 0.00332 0.30624 D34 2.18819 -0.00236 0.00000 0.00509 0.00519 2.19338 D35 -1.80388 -0.00225 0.00000 -0.00110 -0.00136 -1.80524 D36 2.26396 0.00108 0.00000 0.01399 0.01404 2.27800 D37 -2.13395 -0.00115 0.00000 0.01570 0.01592 -2.11803 D38 0.15717 -0.00104 0.00000 0.00951 0.00937 0.16653 D39 -0.24297 -0.00334 0.00000 -0.02976 -0.02979 -0.27276 D40 -2.35996 -0.00476 0.00000 -0.02821 -0.02820 -2.38816 D41 1.91173 -0.00421 0.00000 -0.02509 -0.02504 1.88668 D42 3.12080 -0.00056 0.00000 -0.03166 -0.03184 3.08896 D43 1.00380 -0.00198 0.00000 -0.03012 -0.03024 0.97356 D44 -1.00769 -0.00143 0.00000 -0.02700 -0.02709 -1.03479 D45 0.20355 -0.00120 0.00000 0.00974 0.00951 0.21306 D46 2.29978 -0.00102 0.00000 0.00689 0.00692 2.30670 D47 -0.00388 0.00225 0.00000 0.00021 0.00028 -0.00360 D48 2.14567 0.00508 0.00000 -0.00228 -0.00257 2.14310 D49 -2.12904 0.00369 0.00000 -0.00315 -0.00317 -2.13220 D50 0.99261 0.00648 0.00000 0.00545 0.00475 0.99736 D51 2.12048 -0.00115 0.00000 0.00447 0.00465 2.12514 D52 -2.01315 0.00168 0.00000 0.00198 0.00180 -2.01135 D53 -0.00467 0.00029 0.00000 0.00111 0.00121 -0.00347 D54 3.11697 0.00308 0.00000 0.00971 0.00913 3.12610 D55 -2.16142 -0.00300 0.00000 0.00464 0.00496 -2.15646 D56 -0.01187 -0.00017 0.00000 0.00215 0.00211 -0.00976 D57 1.99661 -0.00156 0.00000 0.00127 0.00152 1.99813 D58 -1.16493 0.00123 0.00000 0.00988 0.00944 -1.15549 D59 -1.09108 -0.00499 0.00000 -0.00647 -0.00584 -1.09692 D60 1.05847 -0.00216 0.00000 -0.00895 -0.00869 1.04978 D61 3.06695 -0.00355 0.00000 -0.00983 -0.00928 3.05766 D62 -0.09459 -0.00076 0.00000 -0.00122 -0.00136 -0.09596 D63 0.68668 0.00490 0.00000 0.03552 0.03446 0.72114 D64 -2.55432 -0.00089 0.00000 0.02277 0.02264 -2.53168 D65 2.39133 0.00401 0.00000 0.01677 0.01604 2.40736 D66 -0.52361 -0.00276 0.00000 -0.02660 -0.02545 -0.54906 D67 -2.27944 -0.00180 0.00000 -0.03988 -0.03944 -2.31888 D68 2.58872 0.00126 0.00000 -0.01496 -0.01445 2.57427 D69 3.13523 0.00071 0.00000 0.00167 0.00185 3.13708 D70 -0.03782 -0.00125 0.00000 0.00420 0.00416 -0.03366 D71 -1.54838 0.00219 0.00000 0.00804 0.00824 -1.54014 D72 -3.10689 0.00009 0.00000 -0.00003 -0.00031 -3.10720 D73 -0.01447 -0.00217 0.00000 0.00841 0.00863 -0.00584 D74 1.63278 0.00469 0.00000 0.00494 0.00541 1.63819 D75 0.07427 0.00260 0.00000 -0.00313 -0.00314 0.07113 D76 -3.11650 0.00034 0.00000 0.00531 0.00580 -3.11070 D77 -0.00966 -0.00069 0.00000 -0.00399 -0.00392 -0.01358 D78 3.14098 0.00128 0.00000 -0.00643 -0.00597 3.13501 D79 -1.48216 -0.00663 0.00000 -0.00774 -0.00786 -1.49002 D80 1.79054 -0.01076 0.00000 0.08741 0.08824 1.87878 D81 -0.07668 -0.00294 0.00000 0.00105 0.00112 -0.07556 D82 -3.08717 -0.00707 0.00000 0.09620 0.09722 -2.98995 D83 3.12088 -0.00039 0.00000 -0.00902 -0.00946 3.11142 D84 0.11039 -0.00451 0.00000 0.08613 0.08664 0.19703 D85 -0.11853 0.00159 0.00000 -0.00422 -0.00400 -0.12253 D86 -0.91378 0.00899 0.00000 0.02132 0.02099 -0.89280 D87 -1.52449 0.00087 0.00000 -0.01026 -0.01007 -1.53456 D88 -2.31974 0.00827 0.00000 0.01528 0.01492 -2.30482 D89 1.55519 -0.00205 0.00000 0.00077 0.00155 1.55674 D90 0.75994 0.00535 0.00000 0.02632 0.02654 0.78647 D91 0.05569 0.00231 0.00000 0.00153 0.00143 0.05712 D92 3.09108 0.00448 0.00000 -0.07194 -0.07050 3.02059 D93 -3.09709 -0.00015 0.00000 0.00456 0.00397 -3.09312 D94 -0.06170 0.00202 0.00000 -0.06892 -0.06796 -0.12966 D95 -1.61481 0.00802 0.00000 -0.05763 -0.05960 -1.67441 D96 -0.88863 -0.00050 0.00000 -0.09452 -0.09388 -0.98251 D97 1.67098 0.00403 0.00000 0.04582 0.04409 1.71507 D98 2.39716 -0.00449 0.00000 0.00893 0.00982 2.40697 Item Value Threshold Converged? Maximum Force 0.047406 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.158953 0.001800 NO RMS Displacement 0.025572 0.001200 NO Predicted change in Energy=-2.480900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049595 -0.050609 -0.070705 2 1 0 0.071614 -0.049972 1.036896 3 6 0 1.230044 0.316361 -0.753201 4 1 0 2.177417 0.427174 -0.215795 5 6 0 1.160994 0.256435 -2.136789 6 1 0 2.089954 0.226557 -2.725277 7 6 0 -0.037369 0.008850 -2.803202 8 1 0 -0.028533 -0.023322 -3.910262 9 6 0 -1.334945 0.022852 -0.639546 10 6 0 -1.383256 0.053205 -2.160643 11 1 0 -1.836562 0.929031 -0.202259 12 1 0 -1.957341 -0.856495 -0.314586 13 1 0 -2.015816 -0.815821 -2.497649 14 1 0 -1.913490 0.973343 -2.531254 15 8 0 2.345709 -2.207301 -3.543641 16 6 0 1.759502 -2.126488 -2.475168 17 8 0 2.516754 -2.394637 -1.318767 18 6 0 0.361440 -1.837923 -2.068235 19 6 0 1.671276 -2.244175 -0.206255 20 6 0 0.300435 -1.840386 -0.661847 21 1 0 -0.414180 -1.628629 -2.816212 22 8 0 2.168117 -2.448420 0.889495 23 1 0 -0.476678 -1.800602 0.073468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107820 0.000000 3 C 1.412065 2.163472 0.000000 4 H 2.185624 2.496259 1.094806 0.000000 5 C 2.366048 3.369408 1.386605 2.180019 0.000000 6 H 3.359559 4.278331 2.153275 2.519007 1.100081 7 C 2.734527 3.842094 2.429692 3.431464 1.393370 8 H 3.840449 4.948243 3.415616 4.326459 2.153705 9 C 1.498642 2.189559 2.584228 3.560860 2.919933 10 C 2.536075 3.514477 2.979846 4.074392 2.552465 11 H 2.129457 2.476911 3.175370 4.045253 3.630445 12 H 2.176402 2.567809 3.424529 4.330564 3.779292 13 H 3.277427 4.175751 3.854938 4.933061 3.372251 14 H 3.310057 4.209454 3.670818 4.732353 3.181510 15 O 4.688790 5.550396 3.924301 4.247745 3.074538 16 C 3.607561 4.415369 3.035294 3.435201 2.480128 17 O 3.624776 4.126174 3.053686 3.048658 3.087950 18 C 2.698493 3.594803 2.669219 3.443831 2.242838 19 C 2.731291 2.986447 2.655218 2.718892 3.200062 20 C 1.901492 2.478642 2.350335 2.977221 2.704195 21 H 3.200476 4.192206 3.277572 4.207715 2.548776 22 O 3.340602 3.188982 3.349992 3.080713 4.181977 23 H 1.833092 2.072081 2.842150 3.477193 3.434910 6 7 8 9 10 6 H 0.000000 7 C 2.139854 0.000000 8 H 2.440208 1.107563 0.000000 9 C 4.015184 2.522956 3.522276 0.000000 10 C 3.523073 1.492065 2.214113 1.522167 0.000000 11 H 4.719811 3.293741 4.233820 1.124277 2.192676 12 H 4.833739 3.260111 4.164537 1.125267 2.136599 13 H 4.242136 2.165109 2.563752 2.149304 1.126460 14 H 4.077119 2.126977 2.539304 2.194700 1.124791 15 O 2.580464 3.337460 3.246722 5.191779 4.574686 16 C 2.389262 2.809986 3.111249 4.191035 3.837566 17 O 3.005177 3.808391 4.337911 4.597955 4.680894 18 C 2.771560 2.027263 2.614942 2.895058 2.574659 19 C 3.553207 3.839235 4.641251 3.790055 4.292755 20 C 3.425255 2.849418 3.736595 2.479238 2.943958 21 H 3.117799 1.680325 1.980576 2.883240 2.048766 22 O 4.497576 4.953621 5.808962 4.551549 5.307892 23 H 4.304642 3.426710 4.385164 2.137755 3.041338 11 12 13 14 15 11 H 0.000000 12 H 1.793128 0.000000 13 H 2.888851 2.184225 0.000000 14 H 2.330686 2.874691 1.792403 0.000000 15 O 6.204257 5.546866 4.696086 5.411303 0.000000 16 C 5.237747 4.482848 3.996421 4.806555 1.221394 17 O 5.589698 4.836506 4.942329 5.695654 2.239290 18 C 3.996138 3.068425 2.623058 3.645944 2.500118 19 C 4.730135 3.886419 4.570047 5.348699 3.405051 20 C 3.528122 2.487205 3.128086 4.038962 3.552817 21 H 3.923971 3.039025 1.824110 3.016520 2.912217 22 O 5.351314 4.582952 5.625248 6.330048 4.443239 23 H 3.062059 1.798413 3.154264 4.067404 4.605948 16 17 18 19 20 16 C 0.000000 17 O 1.408048 0.000000 18 C 1.484400 2.348833 0.000000 19 C 2.273676 1.405403 2.312505 0.000000 20 C 2.344966 2.377143 1.407712 1.499938 0.000000 21 H 2.255896 3.379273 1.097661 3.397043 2.279650 22 O 3.404639 2.236260 3.519227 1.220342 2.502919 23 H 3.406208 3.354375 2.300158 2.211042 1.070596 21 22 23 21 H 0.000000 22 O 4.590488 0.000000 23 H 2.895468 2.842623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130464 -1.372468 0.462809 2 1 0 -1.027304 -2.471591 0.555296 3 6 0 -0.487269 -0.566989 1.427916 4 1 0 0.227079 -1.001043 2.134955 5 6 0 -0.612072 0.801196 1.240392 6 1 0 0.087096 1.483781 1.745784 7 6 0 -1.448226 1.336141 0.262557 8 1 0 -1.507716 2.437729 0.164274 9 6 0 -2.303106 -0.951695 -0.370131 10 6 0 -2.478218 0.556095 -0.483702 11 1 0 -3.221571 -1.432423 0.064981 12 1 0 -2.220938 -1.346858 -1.420522 13 1 0 -2.461977 0.818225 -1.579118 14 1 0 -3.490668 0.875870 -0.112427 15 8 0 1.728009 2.306129 -0.068035 16 6 0 1.302842 1.182623 -0.288874 17 8 0 2.151023 0.110189 0.047392 18 6 0 0.062700 0.633249 -0.891931 19 6 0 1.483446 -1.083826 -0.274830 20 6 0 0.126130 -0.771743 -0.831706 21 1 0 -0.731626 1.297157 -1.256804 22 8 0 2.083718 -2.122822 -0.052578 23 1 0 -0.448953 -1.584310 -1.225648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3249312 0.9246471 0.6687759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1207263422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.436420340870E-01 A.U. after 15 cycles Convg = 0.5749D-08 -V/T = 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012486250 0.012777232 0.001542849 2 1 0.001310374 0.000588403 0.000845324 3 6 -0.013235541 0.026001438 0.000758139 4 1 0.001145639 0.003138805 0.000683216 5 6 0.021042741 0.050106458 -0.003709806 6 1 0.003903204 0.009923366 -0.002531762 7 6 0.001375206 0.022253663 0.001163512 8 1 -0.000136532 0.001044799 -0.000505186 9 6 -0.007473682 0.026130370 -0.005996491 10 6 -0.008312591 0.025450853 0.004288459 11 1 -0.000096854 0.001703583 -0.002833422 12 1 -0.002918044 0.002930246 0.004223807 13 1 -0.002716314 0.002624829 -0.003134196 14 1 0.000089102 0.001468835 0.002708723 15 8 0.000982563 -0.000174866 -0.000946810 16 6 -0.001827814 -0.018968073 0.002513862 17 8 0.001008538 -0.000914831 -0.000059337 18 6 -0.007958252 -0.035601660 -0.012288637 19 6 0.000148240 -0.004224859 0.001492154 20 6 0.025214903 -0.018427467 0.006919850 21 1 -0.004884255 -0.058334554 -0.005671419 22 8 0.001071904 -0.000667857 0.000606422 23 1 -0.020218787 -0.048828715 0.009930748 ------------------------------------------------------------------- Cartesian Forces: Max 0.058334554 RMS 0.015043515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036797524 RMS 0.006486935 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04417 0.00055 0.00090 0.00911 0.01098 Eigenvalues --- 0.01203 0.01369 0.01640 0.01763 0.01865 Eigenvalues --- 0.01921 0.02321 0.02539 0.02585 0.03228 Eigenvalues --- 0.03588 0.03791 0.03917 0.04204 0.04696 Eigenvalues --- 0.05345 0.05626 0.05852 0.06524 0.06593 Eigenvalues --- 0.07089 0.07538 0.07795 0.07898 0.08001 Eigenvalues --- 0.09354 0.10929 0.12005 0.12322 0.14245 Eigenvalues --- 0.15299 0.16701 0.17793 0.18981 0.23855 Eigenvalues --- 0.26829 0.29114 0.30812 0.31236 0.31317 Eigenvalues --- 0.31643 0.34300 0.34750 0.35322 0.35565 Eigenvalues --- 0.37216 0.37480 0.38129 0.38952 0.40138 Eigenvalues --- 0.41220 0.43236 0.52942 0.62959 0.66868 Eigenvalues --- 0.74519 1.19203 1.20426 Eigenvectors required to have negative eigenvalues: D83 D4 D10 A5 D22 1 -0.20865 -0.19764 0.19552 0.19384 0.18971 A54 D80 A56 A17 D76 1 -0.18339 0.18132 -0.18019 0.17941 0.17526 RFO step: Lambda0=2.619489705D-03 Lambda=-5.66577062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.02077831 RMS(Int)= 0.00050565 Iteration 2 RMS(Cart)= 0.00042693 RMS(Int)= 0.00030391 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09348 0.00087 0.00000 -0.00088 -0.00088 2.09259 R2 2.66842 0.00493 0.00000 -0.00067 -0.00078 2.66764 R3 2.83202 0.00168 0.00000 -0.00604 -0.00655 2.82547 R4 3.46404 0.03532 0.00000 0.09329 0.09335 3.55739 R5 2.06888 0.00164 0.00000 0.00470 0.00470 2.07358 R6 2.62030 0.00586 0.00000 -0.00498 -0.00480 2.61550 R7 2.07885 0.00034 0.00000 0.00152 0.00154 2.08039 R8 2.63309 0.00586 0.00000 0.00080 0.00047 2.63356 R9 4.23835 0.03680 0.00000 0.12065 0.12098 4.35933 R10 4.51505 0.02768 0.00000 0.10316 0.10305 4.61810 R11 2.09299 0.00047 0.00000 -0.00235 -0.00235 2.09064 R12 2.81959 0.00199 0.00000 -0.00923 -0.01052 2.80907 R13 3.17535 0.03004 0.00000 0.13039 0.13087 3.30622 R14 2.87648 0.00307 0.00000 -0.00070 -0.00062 2.87586 R15 2.12458 0.00031 0.00000 0.00005 0.00005 2.12462 R16 2.12645 0.00054 0.00000 -0.00003 -0.00003 2.12642 R17 4.03977 0.03132 0.00000 0.12004 0.12029 4.16006 R18 2.12870 0.00044 0.00000 -0.00103 -0.00103 2.12767 R19 2.12555 0.00027 0.00000 0.00043 0.00043 2.12598 R20 3.87161 0.02958 0.00000 0.12677 0.12725 3.99886 R21 2.30810 0.00131 0.00000 0.00031 0.00031 2.30841 R22 2.66083 0.00213 0.00000 0.00160 0.00163 2.66245 R23 2.80511 0.00216 0.00000 -0.00097 -0.00099 2.80412 R24 2.65583 0.00145 0.00000 -0.00154 -0.00149 2.65434 R25 2.66019 0.00725 0.00000 0.01216 0.01186 2.67205 R26 2.07428 0.00450 0.00000 -0.00882 -0.00862 2.06566 R27 2.83447 0.00253 0.00000 -0.00135 -0.00135 2.83313 R28 2.30611 0.00109 0.00000 0.00014 0.00014 2.30625 R29 2.02313 0.01531 0.00000 0.02356 0.02356 2.04669 A1 2.05609 0.00082 0.00000 0.00072 0.00049 2.05658 A2 1.97995 0.00056 0.00000 0.00817 0.00772 1.98767 A3 1.49835 0.00130 0.00000 -0.00155 -0.00163 1.49673 A4 2.18478 -0.00314 0.00000 -0.02452 -0.02480 2.15998 A5 2.12483 0.00148 0.00000 0.02122 0.02161 2.14644 A6 2.10883 -0.00075 0.00000 -0.00848 -0.00827 2.10056 A7 2.01464 0.00133 0.00000 0.01602 0.01551 2.03016 A8 2.13799 -0.00129 0.00000 -0.00859 -0.00833 2.12966 A9 2.08622 0.00328 0.00000 0.01246 0.01238 2.09860 A10 2.12674 -0.00161 0.00000 -0.01380 -0.01404 2.11269 A11 1.59841 0.00225 0.00000 -0.01021 -0.01029 1.58812 A12 2.05509 -0.00210 0.00000 -0.00303 -0.00303 2.05206 A13 1.86714 -0.00682 0.00000 -0.00448 -0.00428 1.86286 A14 1.09516 0.00058 0.00000 -0.01336 -0.01365 1.08151 A15 2.06730 0.00030 0.00000 -0.00223 -0.00222 2.06509 A16 2.17067 -0.00158 0.00000 -0.00533 -0.00563 2.16504 A17 1.94951 0.00006 0.00000 0.01779 0.01812 1.96763 A18 2.02474 0.00074 0.00000 0.00101 0.00074 2.02548 A19 1.53653 -0.00074 0.00000 -0.00654 -0.00642 1.53011 A20 1.99281 0.00111 0.00000 0.00170 0.00133 1.99414 A21 1.87976 -0.00151 0.00000 0.00542 0.00580 1.88556 A22 1.94237 0.00228 0.00000 -0.00566 -0.00588 1.93649 A23 1.93740 -0.00093 0.00000 -0.00327 -0.00331 1.93408 A24 1.86148 -0.00057 0.00000 0.00240 0.00272 1.86420 A25 1.94234 -0.00155 0.00000 -0.00682 -0.00692 1.93541 A26 1.84498 -0.00046 0.00000 -0.00104 -0.00107 1.84391 A27 2.39928 0.00217 0.00000 0.00929 0.00944 2.40872 A28 0.99938 -0.00103 0.00000 -0.00500 -0.00476 0.99463 A29 1.98354 0.00145 0.00000 0.00146 0.00133 1.98487 A30 1.93345 0.00139 0.00000 0.00101 0.00083 1.93429 A31 1.88351 -0.00121 0.00000 -0.00046 -0.00041 1.88310 A32 1.87696 -0.00062 0.00000 0.00086 0.00105 1.87801 A33 1.93964 -0.00081 0.00000 -0.00222 -0.00216 1.93747 A34 1.86333 -0.00093 0.00000 -0.00904 -0.00914 1.85419 A35 1.84191 -0.00029 0.00000 -0.00082 -0.00080 1.84111 A36 1.08895 -0.00075 0.00000 -0.00913 -0.00875 1.08020 A37 2.48012 0.00178 0.00000 0.01149 0.01141 2.49153 A38 2.03503 -0.00083 0.00000 -0.00426 -0.00422 2.03081 A39 2.35282 0.00015 0.00000 -0.00116 -0.00112 2.35169 A40 1.89484 0.00064 0.00000 0.00537 0.00529 1.90012 A41 1.88199 0.00177 0.00000 0.00027 0.00023 1.88222 A42 1.40746 0.00200 0.00000 -0.00250 -0.00283 1.40463 A43 1.61843 -0.00063 0.00000 -0.00691 -0.00713 1.61130 A44 1.62384 -0.00261 0.00000 0.02026 0.02068 1.64453 A45 1.89058 -0.00233 0.00000 -0.00900 -0.00886 1.88171 A46 2.11271 0.00081 0.00000 -0.00255 -0.00219 2.11052 A47 2.27904 0.00144 0.00000 0.01223 0.01160 2.29064 A48 1.91579 -0.00139 0.00000 -0.00179 -0.00183 1.91396 A49 2.03525 -0.00025 0.00000 -0.00016 -0.00013 2.03511 A50 2.33212 0.00163 0.00000 0.00194 0.00196 2.33408 A51 1.83830 0.00109 0.00000 0.00433 0.00429 1.84259 A52 2.37111 -0.00623 0.00000 -0.01569 -0.01639 2.35472 A53 2.05418 0.00532 0.00000 0.00405 0.00408 2.05826 A54 1.59288 0.00227 0.00000 -0.02539 -0.02576 1.56711 A55 1.84700 0.00022 0.00000 -0.02964 -0.02995 1.81705 A56 1.34186 0.00269 0.00000 -0.02730 -0.02775 1.31411 A57 1.66497 0.00116 0.00000 -0.02802 -0.02841 1.63656 D1 0.18164 0.00220 0.00000 0.00726 0.00723 0.18887 D2 3.10621 -0.00144 0.00000 0.00116 0.00096 3.10717 D3 2.92560 -0.00298 0.00000 -0.03829 -0.03781 2.88779 D4 -0.43302 -0.00661 0.00000 -0.04438 -0.04408 -0.47709 D5 -1.62127 -0.00122 0.00000 -0.00578 -0.00599 -1.62726 D6 1.30330 -0.00486 0.00000 -0.01187 -0.01226 1.29104 D7 3.11983 -0.00120 0.00000 0.00141 0.00134 3.12118 D8 0.95976 0.00037 0.00000 0.00039 0.00033 0.96009 D9 -1.05488 0.00058 0.00000 0.00152 0.00142 -1.05345 D10 0.36085 0.00368 0.00000 0.04632 0.04588 0.40673 D11 -1.79922 0.00525 0.00000 0.04530 0.04487 -1.75436 D12 2.46933 0.00546 0.00000 0.04643 0.04596 2.51528 D13 -2.31203 0.00291 0.00000 0.01162 0.01177 -2.30027 D14 -0.21178 0.00519 0.00000 0.01734 0.01746 -0.19431 D15 -2.82113 0.00770 0.00000 0.02531 0.02558 -2.79555 D16 0.13018 0.00475 0.00000 -0.00210 -0.00193 0.12826 D17 -0.89126 0.00187 0.00000 0.01677 0.01707 -0.87418 D18 0.09944 0.00408 0.00000 0.01919 0.01928 0.11871 D19 3.05075 0.00112 0.00000 -0.00822 -0.00823 3.04252 D20 2.02931 -0.00175 0.00000 0.01065 0.01077 2.04008 D21 3.13781 -0.00277 0.00000 0.01255 0.01244 -3.13294 D22 0.22130 0.00008 0.00000 0.04796 0.04784 0.26914 D23 -1.40004 -0.00351 0.00000 0.01435 0.01456 -1.38547 D24 -0.19081 -0.00511 0.00000 -0.01273 -0.01271 -0.20352 D25 -3.10732 -0.00227 0.00000 0.02267 0.02270 -3.08462 D26 1.55452 -0.00585 0.00000 -0.01094 -0.01058 1.54395 D27 -1.86197 0.00196 0.00000 -0.00229 -0.00239 -1.86437 D28 1.50470 0.00481 0.00000 0.03311 0.03301 1.53771 D29 -0.11664 0.00122 0.00000 -0.00049 -0.00027 -0.11691 D30 -1.81611 -0.00285 0.00000 -0.00391 -0.00382 -1.81993 D31 0.07104 -0.00511 0.00000 -0.01193 -0.01164 0.05940 D32 2.35561 -0.00402 0.00000 0.00182 0.00154 2.35715 D33 0.30624 0.00000 0.00000 0.00458 0.00465 0.31088 D34 2.19338 -0.00227 0.00000 -0.00344 -0.00317 2.19021 D35 -1.80524 -0.00117 0.00000 0.01032 0.01001 -1.79522 D36 2.27800 0.00062 0.00000 0.00158 0.00163 2.27963 D37 -2.11803 -0.00165 0.00000 -0.00644 -0.00620 -2.12423 D38 0.16653 -0.00055 0.00000 0.00731 0.00699 0.17352 D39 -0.27276 -0.00312 0.00000 -0.03998 -0.04008 -0.31283 D40 -2.38816 -0.00437 0.00000 -0.04289 -0.04301 -2.43117 D41 1.88668 -0.00407 0.00000 -0.04219 -0.04226 1.84442 D42 3.08896 -0.00029 0.00000 -0.00500 -0.00508 3.08388 D43 0.97356 -0.00154 0.00000 -0.00791 -0.00802 0.96554 D44 -1.03479 -0.00125 0.00000 -0.00721 -0.00727 -1.04205 D45 0.21306 -0.00077 0.00000 0.00638 0.00597 0.21903 D46 2.30670 -0.00076 0.00000 0.00444 0.00412 2.31082 D47 -0.00360 0.00086 0.00000 -0.00810 -0.00826 -0.01186 D48 2.14310 0.00314 0.00000 -0.00521 -0.00555 2.13755 D49 -2.13220 0.00202 0.00000 -0.00688 -0.00705 -2.13925 D50 0.99736 0.00426 0.00000 0.00626 0.00552 1.00289 D51 2.12514 -0.00102 0.00000 -0.00222 -0.00220 2.12294 D52 -2.01135 0.00126 0.00000 0.00067 0.00052 -2.01083 D53 -0.00347 0.00013 0.00000 -0.00099 -0.00098 -0.00445 D54 3.12610 0.00237 0.00000 0.01214 0.01159 3.13769 D55 -2.15646 -0.00236 0.00000 -0.00375 -0.00362 -2.16008 D56 -0.00976 -0.00008 0.00000 -0.00086 -0.00091 -0.01066 D57 1.99813 -0.00121 0.00000 -0.00253 -0.00241 1.99572 D58 -1.15549 0.00103 0.00000 0.01061 0.01016 -1.14533 D59 -1.09692 -0.00382 0.00000 -0.00933 -0.00890 -1.10581 D60 1.04978 -0.00154 0.00000 -0.00644 -0.00618 1.04360 D61 3.05766 -0.00267 0.00000 -0.00811 -0.00768 3.04998 D62 -0.09596 -0.00043 0.00000 0.00503 0.00489 -0.09107 D63 0.72114 0.00427 0.00000 0.03123 0.03074 0.75188 D64 -2.53168 0.00009 0.00000 0.02010 0.02004 -2.51164 D65 2.40736 0.00417 0.00000 0.03670 0.03679 2.44415 D66 -0.54906 -0.00307 0.00000 -0.03352 -0.03269 -0.58174 D67 -2.31888 -0.00265 0.00000 -0.03695 -0.03657 -2.35545 D68 2.57427 0.00029 0.00000 -0.01386 -0.01358 2.56069 D69 3.13708 0.00031 0.00000 0.00232 0.00221 3.13929 D70 -0.03366 -0.00094 0.00000 0.00078 0.00077 -0.03289 D71 -1.54014 0.00089 0.00000 -0.00280 -0.00300 -1.54314 D72 -3.10720 0.00051 0.00000 0.00391 0.00403 -3.10317 D73 -0.00584 -0.00113 0.00000 0.02010 0.02009 0.01426 D74 1.63819 0.00249 0.00000 -0.00082 -0.00115 1.63704 D75 0.07113 0.00211 0.00000 0.00589 0.00589 0.07701 D76 -3.11070 0.00047 0.00000 0.02208 0.02195 -3.08875 D77 -0.01358 -0.00068 0.00000 -0.00739 -0.00739 -0.02097 D78 3.13501 0.00053 0.00000 -0.00699 -0.00712 3.12789 D79 -1.49002 -0.00436 0.00000 -0.00506 -0.00471 -1.49474 D80 1.87878 -0.00644 0.00000 0.03524 0.03537 1.91414 D81 -0.07556 -0.00245 0.00000 -0.00993 -0.00993 -0.08549 D82 -2.98995 -0.00453 0.00000 0.03038 0.03015 -2.95980 D83 3.11142 -0.00057 0.00000 -0.02765 -0.02775 3.08367 D84 0.19703 -0.00264 0.00000 0.01265 0.01233 0.20937 D85 -0.12253 0.00125 0.00000 0.00058 0.00084 -0.12169 D86 -0.89280 0.00747 0.00000 0.03893 0.03792 -0.85488 D87 -1.53456 0.00052 0.00000 -0.00879 -0.00828 -1.54284 D88 -2.30482 0.00673 0.00000 0.02956 0.02879 -2.27603 D89 1.55674 -0.00164 0.00000 0.01078 0.01141 1.56815 D90 0.78647 0.00458 0.00000 0.04913 0.04848 0.83496 D91 0.05712 0.00201 0.00000 0.01110 0.01113 0.06825 D92 3.02059 0.00197 0.00000 -0.02357 -0.02405 2.99654 D93 -3.09312 0.00051 0.00000 0.01058 0.01078 -3.08234 D94 -0.12966 0.00046 0.00000 -0.02409 -0.02440 -0.15405 D95 -1.67441 0.00496 0.00000 -0.03086 -0.03084 -1.70525 D96 -0.98251 -0.00160 0.00000 -0.05806 -0.05731 -1.03982 D97 1.71507 0.00332 0.00000 0.01350 0.01337 1.72844 D98 2.40697 -0.00324 0.00000 -0.01371 -0.01310 2.39387 Item Value Threshold Converged? Maximum Force 0.036798 0.000450 NO RMS Force 0.006487 0.000300 NO Maximum Displacement 0.130487 0.001800 NO RMS Displacement 0.020754 0.001200 NO Predicted change in Energy=-2.305158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045651 -0.060768 -0.070059 2 1 0 0.073445 -0.061878 1.036944 3 6 0 1.210726 0.341482 -0.758218 4 1 0 2.157202 0.470029 -0.218117 5 6 0 1.155459 0.290788 -2.140246 6 1 0 2.083637 0.267522 -2.731781 7 6 0 -0.038489 0.010284 -2.802046 8 1 0 -0.029444 -0.027218 -3.907693 9 6 0 -1.332645 0.038937 -0.640941 10 6 0 -1.378723 0.069434 -2.161777 11 1 0 -1.823447 0.953100 -0.207956 12 1 0 -1.967667 -0.830377 -0.313485 13 1 0 -2.022339 -0.790159 -2.500220 14 1 0 -1.897599 0.996830 -2.531063 15 8 0 2.349734 -2.215891 -3.540291 16 6 0 1.761439 -2.141004 -2.472345 17 8 0 2.526621 -2.397164 -1.317398 18 6 0 0.358800 -1.872973 -2.069036 19 6 0 1.682692 -2.260506 -0.202924 20 6 0 0.308254 -1.868899 -0.655958 21 1 0 -0.417453 -1.697680 -2.818414 22 8 0 2.184367 -2.464414 0.890764 23 1 0 -0.485539 -1.860448 0.080824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107352 0.000000 3 C 1.411653 2.163033 0.000000 4 H 2.182273 2.490009 1.097293 0.000000 5 C 2.375066 3.374858 1.384062 2.174902 0.000000 6 H 3.368371 4.284000 2.159258 2.522881 1.100894 7 C 2.734205 3.841299 2.418153 3.421858 1.393619 8 H 3.838515 4.945828 3.404872 4.317597 2.151509 9 C 1.495175 2.191472 2.563986 3.541702 2.915820 10 C 2.533985 3.515374 2.957911 4.054758 2.543923 11 H 2.130839 2.485590 3.143735 4.009867 3.611965 12 H 2.169103 2.565227 3.416610 4.326049 3.787874 13 H 3.273267 4.175433 3.842902 4.925915 3.375860 14 H 3.309271 4.211479 3.637877 4.697729 3.157911 15 O 4.689975 5.547282 3.946826 4.276456 3.109639 16 C 3.611411 4.414431 3.066637 3.472128 2.528065 17 O 3.629024 4.124871 3.089409 3.092844 3.127659 18 C 2.716258 3.606744 2.710689 3.485658 2.306859 19 C 2.745252 2.993479 2.702119 2.771500 3.246582 20 C 1.918743 2.487243 2.389707 3.013453 2.754109 21 H 3.232244 4.216707 3.324690 4.253159 2.624494 22 O 3.357797 3.201490 3.397083 3.137086 4.223365 23 H 1.882492 2.112222 2.903412 3.536180 3.500549 6 7 8 9 10 6 H 0.000000 7 C 2.138814 0.000000 8 H 2.436134 1.106320 0.000000 9 C 4.011838 2.519134 3.517723 0.000000 10 C 3.514553 1.486496 2.208646 1.521839 0.000000 11 H 4.701597 3.286986 4.226999 1.124303 2.189991 12 H 4.844234 3.259045 4.161743 1.125250 2.138387 13 H 4.246333 2.160432 2.556303 2.149418 1.125915 14 H 4.052458 2.122026 2.536492 2.193010 1.125019 15 O 2.625231 3.347308 3.253577 5.201000 4.585238 16 C 2.443791 2.824267 3.120188 4.204705 3.852676 17 O 3.049142 3.818347 4.342780 4.613688 4.695615 18 C 2.827722 2.059563 2.634047 2.925037 2.607784 19 C 3.598166 3.856732 4.652343 3.817271 4.317174 20 C 3.467755 2.873544 3.752281 2.516469 2.978342 21 H 3.181977 1.749578 2.031630 2.931690 2.116106 22 O 4.538331 4.970117 5.819456 4.580640 5.332354 23 H 4.363446 3.465606 4.413277 2.201408 3.090547 11 12 13 14 15 11 H 0.000000 12 H 1.792408 0.000000 13 H 2.886691 2.187789 0.000000 14 H 2.324701 2.874239 1.791603 0.000000 15 O 6.209863 5.565239 4.714815 5.420328 0.000000 16 C 5.249034 4.503849 4.017778 4.820582 1.221559 17 O 5.601627 4.864288 4.967351 5.706655 2.237276 18 C 4.026476 3.095387 2.651081 3.679753 2.499200 19 C 4.756081 3.922068 4.600733 5.371123 3.403667 20 C 3.564903 2.525002 3.161748 4.073599 3.550693 21 H 3.977179 3.070839 1.870962 3.087683 2.906368 22 O 5.380443 4.621654 5.656702 6.352288 4.441098 23 H 3.128809 1.847493 3.188897 4.120668 4.612763 16 17 18 19 20 16 C 0.000000 17 O 1.408910 0.000000 18 C 1.483879 2.353547 0.000000 19 C 2.273929 1.404614 2.320613 0.000000 20 C 2.342019 2.374389 1.413987 1.499225 0.000000 21 H 2.250305 3.377855 1.093099 3.401202 2.287397 22 O 3.404991 2.235539 3.527451 1.220414 2.503355 23 H 3.412667 3.363955 2.309754 2.223013 1.083063 21 22 23 21 H 0.000000 22 O 4.595144 0.000000 23 H 2.904602 2.854676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126817 -1.378663 0.445762 2 1 0 -1.012988 -2.475852 0.542971 3 6 0 -0.530616 -0.564167 1.432629 4 1 0 0.168501 -0.995986 2.159829 5 6 0 -0.656148 0.803064 1.257846 6 1 0 0.030033 1.493143 1.772543 7 6 0 -1.462493 1.327755 0.249540 8 1 0 -1.523483 2.427449 0.145149 9 6 0 -2.306343 -0.962614 -0.373487 10 6 0 -2.486957 0.544024 -0.489317 11 1 0 -3.222799 -1.442148 0.067209 12 1 0 -2.229023 -1.362700 -1.422363 13 1 0 -2.477458 0.804878 -1.584557 14 1 0 -3.499831 0.858841 -0.114290 15 8 0 1.721584 2.312751 -0.060142 16 6 0 1.306409 1.186898 -0.288815 17 8 0 2.156032 0.121949 0.070420 18 6 0 0.083374 0.632921 -0.920630 19 6 0 1.507650 -1.077987 -0.265284 20 6 0 0.158461 -0.777080 -0.845646 21 1 0 -0.690768 1.293123 -1.320257 22 8 0 2.114988 -2.110807 -0.033268 23 1 0 -0.402124 -1.596790 -1.277902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3190034 0.9122251 0.6640129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7644918754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.205727097443E-01 A.U. after 15 cycles Convg = 0.3510D-08 -V/T = 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013049020 0.013713095 -0.000772391 2 1 0.001092538 -0.000577331 0.000532059 3 6 -0.008794939 0.019421324 0.005536533 4 1 0.000339297 0.002811266 0.000231196 5 6 0.014270398 0.036304078 -0.006208413 6 1 0.003303526 0.009551939 -0.001254083 7 6 0.004516613 0.019224177 0.000068539 8 1 -0.000265870 -0.000400764 -0.000720767 9 6 -0.007813974 0.019454088 -0.004578914 10 6 -0.008633742 0.020907476 0.004419115 11 1 0.000406511 0.001717338 -0.002407380 12 1 -0.002115610 0.002299641 0.003938702 13 1 -0.001893327 0.001964930 -0.003191744 14 1 0.000012350 0.001547241 0.002551453 15 8 0.000805959 0.000255065 -0.000666623 16 6 -0.001652004 -0.016468294 0.001505146 17 8 0.000566456 -0.000606221 -0.000344453 18 6 -0.004019520 -0.023932335 -0.003787005 19 6 -0.000675600 -0.002474042 0.000772057 20 6 0.015435167 -0.010884964 0.005442908 21 1 -0.005685167 -0.050226792 -0.003948964 22 8 0.000721933 -0.000495507 0.000462029 23 1 -0.012970015 -0.043105406 0.002421001 ------------------------------------------------------------------- Cartesian Forces: Max 0.050226792 RMS 0.011941739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028777649 RMS 0.005030791 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04198 0.00070 0.00140 0.00941 0.01017 Eigenvalues --- 0.01224 0.01392 0.01506 0.01760 0.01883 Eigenvalues --- 0.02026 0.02312 0.02554 0.02663 0.03209 Eigenvalues --- 0.03673 0.03804 0.03948 0.04332 0.04584 Eigenvalues --- 0.05360 0.05663 0.05834 0.06504 0.06585 Eigenvalues --- 0.07084 0.07525 0.07693 0.07791 0.07898 Eigenvalues --- 0.09244 0.10913 0.11897 0.12291 0.14114 Eigenvalues --- 0.15241 0.16581 0.17686 0.18442 0.23702 Eigenvalues --- 0.26812 0.29089 0.30797 0.31226 0.31315 Eigenvalues --- 0.31624 0.34275 0.34727 0.35299 0.35554 Eigenvalues --- 0.37201 0.37462 0.38103 0.38918 0.40124 Eigenvalues --- 0.41146 0.43179 0.52931 0.62698 0.66789 Eigenvalues --- 0.74409 1.19202 1.20424 Eigenvectors required to have negative eigenvalues: D83 D4 A5 D10 A54 1 -0.21594 -0.20103 0.19615 0.19027 -0.18478 D76 A17 D22 A56 D39 1 0.18058 0.17899 0.17591 -0.17466 -0.17133 RFO step: Lambda0=1.910558797D-03 Lambda=-4.44036062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02041279 RMS(Int)= 0.00042174 Iteration 2 RMS(Cart)= 0.00036034 RMS(Int)= 0.00028582 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09259 0.00056 0.00000 -0.00046 -0.00046 2.09214 R2 2.66764 0.00208 0.00000 -0.00513 -0.00525 2.66239 R3 2.82547 0.00281 0.00000 -0.00129 -0.00180 2.82367 R4 3.55739 0.02878 0.00000 0.12781 0.12796 3.68536 R5 2.07358 0.00074 0.00000 0.00037 0.00037 2.07396 R6 2.61550 0.00675 0.00000 0.00797 0.00813 2.62363 R7 2.08039 0.00006 0.00000 0.00050 0.00054 2.08093 R8 2.63356 0.00417 0.00000 0.00098 0.00069 2.63425 R9 4.35933 0.02856 0.00000 0.09936 0.09962 4.45895 R10 4.61810 0.02168 0.00000 0.10233 0.10209 4.72018 R11 2.09064 0.00073 0.00000 -0.00088 -0.00088 2.08976 R12 2.80907 0.00324 0.00000 -0.00044 -0.00143 2.80764 R13 3.30622 0.02459 0.00000 0.13121 0.13168 3.43790 R14 2.87586 0.00172 0.00000 -0.00069 -0.00048 2.87538 R15 2.12462 0.00029 0.00000 0.00028 0.00028 2.12490 R16 2.12642 0.00056 0.00000 -0.00027 -0.00027 2.12614 R17 4.16006 0.02432 0.00000 0.11559 0.11585 4.27591 R18 2.12767 0.00054 0.00000 -0.00039 -0.00039 2.12728 R19 2.12598 0.00043 0.00000 0.00042 0.00042 2.12640 R20 3.99886 0.02386 0.00000 0.12555 0.12595 4.12481 R21 2.30841 0.00096 0.00000 0.00016 0.00016 2.30858 R22 2.66245 0.00093 0.00000 -0.00099 -0.00094 2.66151 R23 2.80412 0.00155 0.00000 0.00095 0.00094 2.80506 R24 2.65434 0.00103 0.00000 0.00165 0.00171 2.65604 R25 2.67205 0.00201 0.00000 0.00303 0.00262 2.67467 R26 2.06566 0.00396 0.00000 -0.00386 -0.00377 2.06189 R27 2.83313 0.00104 0.00000 -0.00322 -0.00323 2.82990 R28 2.30625 0.00079 0.00000 0.00001 0.00001 2.30626 R29 2.04669 0.00653 0.00000 -0.00197 -0.00200 2.04470 A1 2.05658 -0.00005 0.00000 -0.00118 -0.00117 2.05540 A2 1.98767 -0.00029 0.00000 -0.00158 -0.00175 1.98592 A3 1.49673 0.00152 0.00000 -0.00309 -0.00307 1.49366 A4 2.15998 -0.00095 0.00000 -0.00828 -0.00851 2.15147 A5 2.14644 0.00084 0.00000 0.01879 0.01904 2.16548 A6 2.10056 0.00043 0.00000 0.00082 0.00098 2.10154 A7 2.03016 -0.00069 0.00000 -0.00033 -0.00080 2.02935 A8 2.12966 -0.00036 0.00000 -0.00364 -0.00345 2.12621 A9 2.09860 0.00159 0.00000 0.00342 0.00341 2.10201 A10 2.11269 -0.00062 0.00000 -0.00776 -0.00785 2.10485 A11 1.58812 0.00163 0.00000 0.00020 0.00021 1.58833 A12 2.05206 -0.00131 0.00000 0.00293 0.00301 2.05507 A13 1.86286 -0.00448 0.00000 0.00224 0.00245 1.86530 A14 1.08151 0.00046 0.00000 -0.01122 -0.01152 1.06999 A15 2.06509 0.00034 0.00000 -0.00002 0.00002 2.06511 A16 2.16504 -0.00108 0.00000 -0.00407 -0.00417 2.16087 A17 1.96763 0.00027 0.00000 0.01572 0.01587 1.98350 A18 2.02548 0.00035 0.00000 -0.00151 -0.00174 2.02375 A19 1.53011 -0.00054 0.00000 -0.00852 -0.00837 1.52175 A20 1.99414 0.00075 0.00000 -0.00279 -0.00302 1.99112 A21 1.88556 -0.00135 0.00000 0.00081 0.00095 1.88651 A22 1.93649 0.00185 0.00000 0.00039 0.00027 1.93676 A23 1.93408 -0.00043 0.00000 -0.00095 -0.00091 1.93317 A24 1.86420 -0.00054 0.00000 0.00393 0.00409 1.86829 A25 1.93541 -0.00211 0.00000 -0.01392 -0.01396 1.92145 A26 1.84391 -0.00031 0.00000 -0.00130 -0.00128 1.84263 A27 2.40872 0.00229 0.00000 0.01359 0.01355 2.42227 A28 0.99463 -0.00067 0.00000 -0.00898 -0.00866 0.98597 A29 1.98487 0.00046 0.00000 -0.00099 -0.00112 1.98375 A30 1.93429 0.00078 0.00000 -0.00145 -0.00165 1.93264 A31 1.88310 -0.00041 0.00000 0.00195 0.00199 1.88509 A32 1.87801 -0.00011 0.00000 0.00219 0.00240 1.88041 A33 1.93747 -0.00052 0.00000 -0.00134 -0.00129 1.93619 A34 1.85419 -0.00137 0.00000 -0.01063 -0.01074 1.84344 A35 1.84111 -0.00024 0.00000 -0.00038 -0.00033 1.84078 A36 1.08020 -0.00072 0.00000 -0.01081 -0.01055 1.06965 A37 2.49153 0.00189 0.00000 0.01196 0.01190 2.50342 A38 2.03081 -0.00040 0.00000 -0.00086 -0.00082 2.02999 A39 2.35169 0.00035 0.00000 -0.00075 -0.00071 2.35098 A40 1.90012 0.00002 0.00000 0.00167 0.00158 1.90170 A41 1.88222 0.00076 0.00000 -0.00008 -0.00012 1.88211 A42 1.40463 0.00112 0.00000 0.00006 -0.00031 1.40432 A43 1.61130 0.00025 0.00000 0.00337 0.00324 1.61454 A44 1.64453 -0.00150 0.00000 0.02877 0.02921 1.67374 A45 1.88171 -0.00090 0.00000 -0.00305 -0.00295 1.87877 A46 2.11052 0.00029 0.00000 0.00257 0.00282 2.11334 A47 2.29064 0.00061 0.00000 0.00147 0.00034 2.29098 A48 1.91396 -0.00084 0.00000 -0.00072 -0.00079 1.91318 A49 2.03511 -0.00019 0.00000 -0.00196 -0.00193 2.03318 A50 2.33408 0.00103 0.00000 0.00271 0.00274 2.33682 A51 1.84259 0.00082 0.00000 0.00234 0.00240 1.84499 A52 2.35472 -0.00422 0.00000 -0.01328 -0.01399 2.34072 A53 2.05826 0.00346 0.00000 0.00365 0.00380 2.06206 A54 1.56711 0.00103 0.00000 -0.03337 -0.03359 1.53352 A55 1.81705 -0.00017 0.00000 -0.03243 -0.03279 1.78427 A56 1.31411 0.00220 0.00000 -0.02741 -0.02783 1.28629 A57 1.63656 0.00146 0.00000 -0.02330 -0.02386 1.61270 D1 0.18887 0.00123 0.00000 0.00063 0.00074 0.18960 D2 3.10717 -0.00179 0.00000 -0.01501 -0.01496 3.09221 D3 2.88779 -0.00224 0.00000 -0.02901 -0.02879 2.85900 D4 -0.47709 -0.00526 0.00000 -0.04465 -0.04449 -0.52158 D5 -1.62726 -0.00144 0.00000 -0.00742 -0.00759 -1.63485 D6 1.29104 -0.00446 0.00000 -0.02306 -0.02329 1.26775 D7 3.12118 -0.00029 0.00000 0.00922 0.00927 3.13044 D8 0.96009 0.00077 0.00000 0.01177 0.01182 0.97191 D9 -1.05345 0.00092 0.00000 0.01266 0.01267 -1.04079 D10 0.40673 0.00299 0.00000 0.03765 0.03753 0.44426 D11 -1.75436 0.00405 0.00000 0.04020 0.04009 -1.71427 D12 2.51528 0.00420 0.00000 0.04109 0.04093 2.55621 D13 -2.30027 0.00206 0.00000 0.01299 0.01324 -2.28703 D14 -0.19431 0.00334 0.00000 0.01495 0.01538 -0.17894 D15 -2.79555 0.00572 0.00000 0.01684 0.01681 -2.77874 D16 0.12826 0.00375 0.00000 0.00964 0.00959 0.13784 D17 -0.87418 0.00182 0.00000 0.02040 0.02063 -0.85355 D18 0.11871 0.00275 0.00000 0.00155 0.00150 0.12021 D19 3.04252 0.00079 0.00000 -0.00566 -0.00572 3.03679 D20 2.04008 -0.00115 0.00000 0.00510 0.00532 2.04540 D21 -3.13294 -0.00179 0.00000 0.00461 0.00459 -3.12835 D22 0.26914 -0.00001 0.00000 0.03073 0.03069 0.29983 D23 -1.38547 -0.00211 0.00000 0.00373 0.00401 -1.38147 D24 -0.20352 -0.00335 0.00000 -0.00230 -0.00235 -0.20587 D25 -3.08462 -0.00158 0.00000 0.02382 0.02375 -3.06087 D26 1.54395 -0.00368 0.00000 -0.00319 -0.00293 1.54101 D27 -1.86437 0.00130 0.00000 0.00173 0.00164 -1.86273 D28 1.53771 0.00307 0.00000 0.02785 0.02774 1.56545 D29 -0.11691 0.00097 0.00000 0.00084 0.00106 -0.11585 D30 -1.81993 -0.00195 0.00000 -0.00186 -0.00177 -1.82170 D31 0.05940 -0.00292 0.00000 -0.00551 -0.00529 0.05411 D32 2.35715 -0.00245 0.00000 -0.00012 -0.00047 2.35669 D33 0.31088 -0.00059 0.00000 0.00232 0.00245 0.31333 D34 2.19021 -0.00156 0.00000 -0.00132 -0.00106 2.18915 D35 -1.79522 -0.00109 0.00000 0.00406 0.00376 -1.79146 D36 2.27963 -0.00001 0.00000 0.00350 0.00361 2.28324 D37 -2.12423 -0.00098 0.00000 -0.00014 0.00009 -2.12413 D38 0.17352 -0.00052 0.00000 0.00525 0.00491 0.17844 D39 -0.31283 -0.00255 0.00000 -0.03489 -0.03489 -0.34773 D40 -2.43117 -0.00332 0.00000 -0.03596 -0.03598 -2.46716 D41 1.84442 -0.00321 0.00000 -0.03584 -0.03584 1.80858 D42 3.08388 -0.00082 0.00000 -0.00953 -0.00960 3.07428 D43 0.96554 -0.00159 0.00000 -0.01059 -0.01069 0.95485 D44 -1.04205 -0.00148 0.00000 -0.01048 -0.01055 -1.05260 D45 0.21903 -0.00075 0.00000 0.00259 0.00221 0.22123 D46 2.31082 -0.00058 0.00000 0.00169 0.00139 2.31222 D47 -0.01186 0.00111 0.00000 0.00115 0.00115 -0.01071 D48 2.13755 0.00233 0.00000 0.00024 0.00004 2.13759 D49 -2.13925 0.00171 0.00000 0.00033 0.00033 -2.13892 D50 1.00289 0.00341 0.00000 0.01363 0.01319 1.01607 D51 2.12294 -0.00045 0.00000 -0.00057 -0.00052 2.12242 D52 -2.01083 0.00077 0.00000 -0.00148 -0.00163 -2.01246 D53 -0.00445 0.00015 0.00000 -0.00139 -0.00134 -0.00579 D54 3.13769 0.00185 0.00000 0.01191 0.01152 -3.13398 D55 -2.16008 -0.00134 0.00000 -0.00041 -0.00022 -2.16030 D56 -0.01066 -0.00011 0.00000 -0.00132 -0.00133 -0.01199 D57 1.99572 -0.00074 0.00000 -0.00123 -0.00104 1.99468 D58 -1.14533 0.00096 0.00000 0.01208 0.01182 -1.13351 D59 -1.10581 -0.00249 0.00000 -0.01086 -0.01039 -1.11620 D60 1.04360 -0.00126 0.00000 -0.01177 -0.01150 1.03210 D61 3.04998 -0.00189 0.00000 -0.01168 -0.01121 3.03877 D62 -0.09107 -0.00018 0.00000 0.00162 0.00165 -0.08942 D63 0.75188 0.00387 0.00000 0.03766 0.03713 0.78901 D64 -2.51164 0.00069 0.00000 0.02134 0.02113 -2.49051 D65 2.44415 0.00428 0.00000 0.04821 0.04820 2.49235 D66 -0.58174 -0.00226 0.00000 -0.03664 -0.03579 -0.61754 D67 -2.35545 -0.00267 0.00000 -0.04229 -0.04196 -2.39742 D68 2.56069 0.00037 0.00000 -0.01610 -0.01562 2.54507 D69 3.13929 0.00042 0.00000 0.00492 0.00487 -3.13903 D70 -0.03289 -0.00040 0.00000 0.00629 0.00631 -0.02658 D71 -1.54314 0.00097 0.00000 0.00108 0.00089 -1.54225 D72 -3.10317 0.00018 0.00000 -0.00304 -0.00297 -3.10614 D73 0.01426 -0.00018 0.00000 0.03458 0.03466 0.04892 D74 1.63704 0.00202 0.00000 -0.00066 -0.00094 1.63611 D75 0.07701 0.00123 0.00000 -0.00479 -0.00479 0.07222 D76 -3.08875 0.00087 0.00000 0.03283 0.03284 -3.05591 D77 -0.02097 -0.00059 0.00000 -0.00567 -0.00567 -0.02664 D78 3.12789 0.00012 0.00000 -0.00947 -0.00957 3.11832 D79 -1.49474 -0.00283 0.00000 0.00003 0.00046 -1.49428 D80 1.91414 -0.00392 0.00000 0.03328 0.03345 1.94759 D81 -0.08549 -0.00156 0.00000 0.00120 0.00119 -0.08430 D82 -2.95980 -0.00265 0.00000 0.03445 0.03418 -2.92562 D83 3.08367 -0.00114 0.00000 -0.04173 -0.04172 3.04195 D84 0.20937 -0.00223 0.00000 -0.00849 -0.00873 0.20064 D85 -0.12169 0.00105 0.00000 0.00186 0.00202 -0.11967 D86 -0.85488 0.00528 0.00000 0.03569 0.03462 -0.82026 D87 -1.54284 0.00064 0.00000 -0.01527 -0.01500 -1.55784 D88 -2.27603 0.00487 0.00000 0.01855 0.01760 -2.25844 D89 1.56815 0.00016 0.00000 0.03231 0.03267 1.60082 D90 0.83496 0.00439 0.00000 0.06613 0.06527 0.90023 D91 0.06825 0.00138 0.00000 0.00278 0.00278 0.07103 D92 2.99654 0.00094 0.00000 -0.02681 -0.02715 2.96938 D93 -3.08234 0.00049 0.00000 0.00746 0.00760 -3.07475 D94 -0.15405 0.00005 0.00000 -0.02212 -0.02234 -0.17639 D95 -1.70525 0.00241 0.00000 -0.02770 -0.02763 -1.73288 D96 -1.03982 -0.00218 0.00000 -0.05504 -0.05423 -1.09405 D97 1.72844 0.00169 0.00000 0.00919 0.00909 1.73753 D98 2.39387 -0.00289 0.00000 -0.01815 -0.01751 2.37636 Item Value Threshold Converged? Maximum Force 0.028778 0.000450 NO RMS Force 0.005031 0.000300 NO Maximum Displacement 0.129091 0.001800 NO RMS Displacement 0.020391 0.001200 NO Predicted change in Energy=-1.836003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049021 -0.059121 -0.075777 2 1 0 0.078897 -0.070343 1.030873 3 6 0 1.201548 0.376427 -0.759090 4 1 0 2.145989 0.521318 -0.219160 5 6 0 1.151966 0.320586 -2.145444 6 1 0 2.080796 0.308287 -2.736812 7 6 0 -0.038929 0.012082 -2.801025 8 1 0 -0.032730 -0.034642 -3.905876 9 6 0 -1.329939 0.052655 -0.640291 10 6 0 -1.377712 0.084130 -2.160801 11 1 0 -1.811003 0.972132 -0.207245 12 1 0 -1.972142 -0.809303 -0.307926 13 1 0 -2.028654 -0.768860 -2.501238 14 1 0 -1.889053 1.016881 -2.527776 15 8 0 2.356812 -2.225425 -3.535625 16 6 0 1.765903 -2.155053 -2.468718 17 8 0 2.532853 -2.399577 -1.313030 18 6 0 0.359187 -1.900509 -2.069059 19 6 0 1.684331 -2.276832 -0.199288 20 6 0 0.308505 -1.899533 -0.654592 21 1 0 -0.423499 -1.765992 -2.817267 22 8 0 2.186861 -2.483879 0.893422 23 1 0 -0.494326 -1.926404 0.070308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107111 0.000000 3 C 1.408878 2.159611 0.000000 4 H 2.180537 2.487069 1.097491 0.000000 5 C 2.375749 3.375395 1.388363 2.176912 0.000000 6 H 3.368115 4.283271 2.165434 2.527490 1.101178 7 C 2.727596 3.834596 2.416822 3.420411 1.393984 8 H 3.831049 4.938140 3.405096 4.318307 2.151467 9 C 1.494222 2.189232 2.554871 3.532572 2.914982 10 C 2.530496 3.511745 2.950053 4.046921 2.540751 11 H 2.130835 2.488255 3.120074 3.982607 3.600043 12 H 2.168356 2.558360 3.417867 4.328676 3.796469 13 H 3.271593 4.171991 3.844602 4.929511 3.380802 14 H 3.305482 4.209379 3.618045 4.675132 3.143056 15 O 4.689276 5.539511 3.976608 4.311379 3.141088 16 C 3.614799 4.408984 3.106398 3.516808 2.571033 17 O 3.630145 4.115959 3.128166 3.142904 3.162128 18 C 2.731315 3.610769 2.758628 3.532709 2.359576 19 C 2.758212 2.993210 2.754313 2.836047 3.288999 20 C 1.946657 2.497889 2.447129 3.070255 2.804103 21 H 3.263809 4.235069 3.386270 4.310941 2.699490 22 O 3.374783 3.207423 3.447171 3.204797 4.262715 23 H 1.950208 2.167079 2.977737 3.611979 3.559325 6 7 8 9 10 6 H 0.000000 7 C 2.141283 0.000000 8 H 2.439529 1.105855 0.000000 9 C 4.011715 2.517365 3.514885 0.000000 10 C 3.513305 1.485738 2.206438 1.521586 0.000000 11 H 4.688869 3.284758 4.225602 1.124451 2.189216 12 H 4.855389 3.259990 4.160128 1.125106 2.141195 13 H 4.254800 2.158414 2.548685 2.150863 1.125706 14 H 4.038008 2.123028 2.539842 2.192018 1.125240 15 O 2.670952 3.359412 3.262901 5.211980 4.601180 16 C 2.497814 2.839774 3.129959 4.219164 3.871830 17 O 3.092578 3.826786 4.347181 4.624628 4.709569 18 C 2.878996 2.086212 2.647444 2.951165 2.638945 19 C 3.644043 3.870115 4.659883 3.834946 4.335641 20 C 3.514417 2.895196 3.763656 2.548674 3.007808 21 H 3.252784 1.819260 2.082149 2.977975 2.182756 22 O 4.581053 4.983263 5.827401 4.599365 5.350620 23 H 4.416449 3.494234 4.427400 2.262713 3.130570 11 12 13 14 15 11 H 0.000000 12 H 1.791539 0.000000 13 H 2.888048 2.194413 0.000000 14 H 2.322274 2.875689 1.791386 0.000000 15 O 6.218775 5.582409 4.735383 5.436514 0.000000 16 C 5.261919 4.522504 4.039957 4.839768 1.221645 17 O 5.608946 4.882027 4.987828 5.718484 2.236347 18 C 4.053164 3.118881 2.677535 3.711627 2.499378 19 C 4.772126 3.941477 4.621603 5.388829 3.403824 20 C 3.597067 2.551496 3.186037 4.104090 3.549946 21 H 4.029231 3.100056 1.915900 3.158487 2.908134 22 O 5.397999 4.641632 5.677638 6.369694 4.439836 23 H 3.195651 1.890745 3.210439 4.166322 4.606642 16 17 18 19 20 16 C 0.000000 17 O 1.408410 0.000000 18 C 1.484375 2.354883 0.000000 19 C 2.274158 1.405517 2.322427 0.000000 20 C 2.341015 2.373038 1.415375 1.497516 0.000000 21 H 2.250852 3.377006 1.091104 3.399664 2.287099 22 O 3.404308 2.235006 3.529448 1.220418 2.503204 23 H 3.406988 3.361745 2.303485 2.223067 1.082007 21 22 23 21 H 0.000000 22 O 4.593316 0.000000 23 H 2.892895 2.859555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127667 -1.374335 0.442468 2 1 0 -1.003255 -2.470350 0.537169 3 6 0 -0.573736 -0.561329 1.450991 4 1 0 0.107963 -0.988894 2.197288 5 6 0 -0.694761 0.809931 1.270571 6 1 0 -0.022113 1.503586 1.798757 7 6 0 -1.472662 1.323311 0.233989 8 1 0 -1.532505 2.421350 0.117173 9 6 0 -2.308348 -0.970661 -0.379565 10 6 0 -2.494617 0.534553 -0.501462 11 1 0 -3.223224 -1.450905 0.064007 12 1 0 -2.229609 -1.378965 -1.425008 13 1 0 -2.485615 0.793674 -1.596902 14 1 0 -3.509380 0.845676 -0.127800 15 8 0 1.724265 2.314997 -0.052124 16 6 0 1.315652 1.187899 -0.286861 17 8 0 2.159348 0.126217 0.093436 18 6 0 0.105503 0.631342 -0.941958 19 6 0 1.523233 -1.076592 -0.258823 20 6 0 0.186400 -0.779612 -0.864822 21 1 0 -0.646034 1.285830 -1.386193 22 8 0 2.134244 -2.105754 -0.020262 23 1 0 -0.353075 -1.591721 -1.334062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3112692 0.9001605 0.6600770 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4290306211 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.205155760881E-02 A.U. after 14 cycles Convg = 0.6664D-08 -V/T = 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010791928 0.015209468 0.001644631 2 1 0.001050514 -0.001464526 0.000424295 3 6 -0.008964084 0.010283504 0.002139610 4 1 0.000255195 0.002822260 0.000109676 5 6 0.008889322 0.026798313 -0.004619368 6 1 0.002591405 0.008840270 -0.000675881 7 6 0.006323514 0.018197235 0.000756995 8 1 -0.000205102 -0.001503740 -0.000381486 9 6 -0.006176846 0.014707047 -0.004041415 10 6 -0.006827281 0.016501935 0.003595295 11 1 0.000669394 0.001673370 -0.002240515 12 1 -0.001156132 0.001828598 0.003720890 13 1 -0.001128086 0.001585117 -0.003071465 14 1 0.000337441 0.001423125 0.002357634 15 8 0.000565953 0.000473661 -0.000319849 16 6 -0.001877826 -0.013679973 0.000788256 17 8 0.000321189 -0.000459921 0.000075077 18 6 -0.002830432 -0.016186403 -0.000215570 19 6 0.000016086 -0.001983060 0.000646111 20 6 0.014405407 -0.005655958 -0.000111921 21 1 -0.005234436 -0.042999699 -0.002344868 22 8 0.000518371 -0.000196342 0.000295282 23 1 -0.012335493 -0.036214281 0.001468586 ------------------------------------------------------------------- Cartesian Forces: Max 0.042999699 RMS 0.009732078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022557021 RMS 0.003937186 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03850 0.00064 0.00097 0.00936 0.01188 Eigenvalues --- 0.01194 0.01358 0.01646 0.01757 0.01881 Eigenvalues --- 0.01968 0.02308 0.02554 0.02590 0.03207 Eigenvalues --- 0.03599 0.03782 0.03923 0.04194 0.04489 Eigenvalues --- 0.05343 0.05457 0.05817 0.06455 0.06573 Eigenvalues --- 0.07045 0.07425 0.07615 0.07738 0.07841 Eigenvalues --- 0.09233 0.10837 0.11806 0.12273 0.13959 Eigenvalues --- 0.15184 0.16513 0.17587 0.18290 0.23529 Eigenvalues --- 0.26721 0.29050 0.30749 0.31209 0.31309 Eigenvalues --- 0.31589 0.34241 0.34709 0.35273 0.35537 Eigenvalues --- 0.37184 0.37441 0.38079 0.38872 0.40078 Eigenvalues --- 0.41043 0.43121 0.52910 0.62436 0.66698 Eigenvalues --- 0.74346 1.19202 1.20422 Eigenvectors required to have negative eigenvalues: D83 A5 D4 R13 D10 1 -0.20043 0.19887 -0.19588 -0.19265 0.18781 A17 D22 A54 D76 D39 1 0.18163 0.17527 -0.17274 0.17069 -0.16818 RFO step: Lambda0=4.687503196D-03 Lambda=-3.48361865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.02204406 RMS(Int)= 0.00059504 Iteration 2 RMS(Cart)= 0.00055853 RMS(Int)= 0.00035656 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00035656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09214 0.00047 0.00000 0.00073 0.00073 2.09287 R2 2.66239 0.00043 0.00000 0.00337 0.00331 2.66570 R3 2.82367 0.00154 0.00000 0.00502 0.00457 2.82824 R4 3.68536 0.02256 0.00000 0.10824 0.10844 3.79380 R5 2.07396 0.00065 0.00000 0.00111 0.00111 2.07506 R6 2.62363 0.00402 0.00000 -0.01026 -0.01015 2.61347 R7 2.08093 -0.00011 0.00000 -0.00197 -0.00189 2.07904 R8 2.63425 0.00085 0.00000 0.00532 0.00506 2.63931 R9 4.45895 0.02124 0.00000 0.09572 0.09599 4.55494 R10 4.72018 0.01676 0.00000 0.11314 0.11264 4.83283 R11 2.08976 0.00044 0.00000 0.00107 0.00107 2.09084 R12 2.80764 0.00224 0.00000 0.00678 0.00578 2.81342 R13 3.43790 0.02055 0.00000 0.11710 0.11785 3.55576 R14 2.87538 0.00105 0.00000 -0.00026 -0.00013 2.87525 R15 2.12490 0.00022 0.00000 -0.00032 -0.00032 2.12459 R16 2.12614 0.00036 0.00000 0.00033 0.00033 2.12648 R17 4.27591 0.01913 0.00000 0.09669 0.09699 4.37290 R18 2.12728 0.00038 0.00000 -0.00020 -0.00020 2.12708 R19 2.12640 0.00026 0.00000 -0.00070 -0.00070 2.12570 R20 4.12481 0.01937 0.00000 0.11524 0.11543 4.24024 R21 2.30858 0.00053 0.00000 0.00020 0.00020 2.30877 R22 2.66151 0.00066 0.00000 -0.00083 -0.00082 2.66069 R23 2.80506 0.00096 0.00000 0.00023 0.00026 2.80532 R24 2.65604 0.00014 0.00000 -0.00105 -0.00106 2.65498 R25 2.67467 -0.00138 0.00000 0.00885 0.00862 2.68329 R26 2.06189 0.00270 0.00000 -0.00363 -0.00343 2.05846 R27 2.82990 0.00106 0.00000 0.00043 0.00041 2.83030 R28 2.30626 0.00051 0.00000 0.00027 0.00027 2.30652 R29 2.04470 0.00688 0.00000 0.00283 0.00280 2.04749 A1 2.05540 0.00043 0.00000 -0.00453 -0.00464 2.05077 A2 1.98592 0.00029 0.00000 -0.00120 -0.00142 1.98450 A3 1.49366 0.00139 0.00000 -0.00338 -0.00336 1.49030 A4 2.15147 -0.00150 0.00000 -0.01113 -0.01165 2.13982 A5 2.16548 0.00000 0.00000 0.03389 0.03410 2.19958 A6 2.10154 0.00017 0.00000 -0.00001 0.00029 2.10183 A7 2.02935 0.00047 0.00000 -0.00130 -0.00200 2.02735 A8 2.12621 -0.00100 0.00000 -0.00129 -0.00098 2.12523 A9 2.10201 0.00125 0.00000 0.00702 0.00699 2.10900 A10 2.10485 -0.00054 0.00000 -0.00905 -0.00946 2.09538 A11 1.58833 0.00083 0.00000 0.00365 0.00354 1.59187 A12 2.05507 -0.00094 0.00000 -0.00243 -0.00224 2.05283 A13 1.86530 -0.00314 0.00000 0.00943 0.00958 1.87489 A14 1.06999 0.00064 0.00000 -0.03658 -0.03696 1.03303 A15 2.06511 0.00042 0.00000 -0.00497 -0.00499 2.06012 A16 2.16087 -0.00084 0.00000 -0.00393 -0.00456 2.15631 A17 1.98350 0.00033 0.00000 0.04689 0.04685 2.03035 A18 2.02375 0.00014 0.00000 -0.00338 -0.00392 2.01983 A19 1.52175 -0.00061 0.00000 -0.01635 -0.01595 1.50579 A20 1.99112 0.00059 0.00000 -0.00571 -0.00617 1.98495 A21 1.88651 -0.00097 0.00000 0.00270 0.00283 1.88933 A22 1.93676 0.00099 0.00000 0.00078 0.00075 1.93751 A23 1.93317 -0.00052 0.00000 0.00135 0.00152 1.93469 A24 1.86829 0.00001 0.00000 0.00185 0.00210 1.87039 A25 1.92145 -0.00198 0.00000 -0.01648 -0.01671 1.90474 A26 1.84263 -0.00013 0.00000 -0.00063 -0.00065 1.84197 A27 2.42227 0.00230 0.00000 0.01398 0.01404 2.43631 A28 0.98597 -0.00061 0.00000 -0.00638 -0.00610 0.97987 A29 1.98375 0.00029 0.00000 -0.00796 -0.00833 1.97542 A30 1.93264 0.00052 0.00000 0.00242 0.00236 1.93500 A31 1.88509 -0.00029 0.00000 0.00446 0.00448 1.88957 A32 1.88041 0.00021 0.00000 0.00015 0.00038 1.88078 A33 1.93619 -0.00064 0.00000 0.00158 0.00181 1.93799 A34 1.84344 -0.00098 0.00000 -0.00242 -0.00286 1.84059 A35 1.84078 -0.00011 0.00000 -0.00007 -0.00011 1.84067 A36 1.06965 -0.00077 0.00000 -0.01177 -0.01159 1.05806 A37 2.50342 0.00160 0.00000 0.00059 0.00070 2.50412 A38 2.02999 -0.00039 0.00000 -0.00092 -0.00092 2.02907 A39 2.35098 0.00017 0.00000 -0.00166 -0.00166 2.34933 A40 1.90170 0.00021 0.00000 0.00248 0.00248 1.90418 A41 1.88211 0.00004 0.00000 0.00069 0.00065 1.88276 A42 1.40432 0.00098 0.00000 -0.00098 -0.00138 1.40294 A43 1.61454 -0.00006 0.00000 -0.00168 -0.00174 1.61280 A44 1.67374 -0.00081 0.00000 0.05453 0.05501 1.72875 A45 1.87877 -0.00066 0.00000 -0.00363 -0.00365 1.87511 A46 2.11334 -0.00003 0.00000 0.00452 0.00426 2.11760 A47 2.29098 0.00068 0.00000 -0.00178 -0.00356 2.28742 A48 1.91318 -0.00083 0.00000 0.00016 0.00011 1.91328 A49 2.03318 0.00000 0.00000 -0.00019 -0.00017 2.03301 A50 2.33682 0.00083 0.00000 0.00004 0.00007 2.33689 A51 1.84499 0.00114 0.00000 -0.00014 -0.00006 1.84493 A52 2.34072 -0.00336 0.00000 -0.01023 -0.01132 2.32940 A53 2.06206 0.00219 0.00000 -0.00166 -0.00170 2.06036 A54 1.53352 0.00008 0.00000 -0.06424 -0.06419 1.46933 A55 1.78427 -0.00065 0.00000 -0.05160 -0.05201 1.73226 A56 1.28629 0.00158 0.00000 -0.04002 -0.04037 1.24592 A57 1.61270 0.00071 0.00000 -0.03326 -0.03383 1.57887 D1 0.18960 0.00033 0.00000 -0.00072 -0.00067 0.18894 D2 3.09221 -0.00144 0.00000 -0.01261 -0.01262 3.07959 D3 2.85900 -0.00146 0.00000 -0.04238 -0.04215 2.81685 D4 -0.52158 -0.00323 0.00000 -0.05427 -0.05411 -0.57568 D5 -1.63485 -0.00198 0.00000 -0.01656 -0.01676 -1.65162 D6 1.26775 -0.00375 0.00000 -0.02845 -0.02872 1.23904 D7 3.13044 0.00005 0.00000 0.01393 0.01396 -3.13878 D8 0.97191 0.00105 0.00000 0.01408 0.01413 0.98604 D9 -1.04079 0.00123 0.00000 0.01286 0.01286 -1.02793 D10 0.44426 0.00172 0.00000 0.05479 0.05468 0.49894 D11 -1.71427 0.00272 0.00000 0.05494 0.05485 -1.65942 D12 2.55621 0.00290 0.00000 0.05372 0.05358 2.60979 D13 -2.28703 0.00172 0.00000 0.01115 0.01128 -2.27574 D14 -0.17894 0.00329 0.00000 0.01360 0.01399 -0.16495 D15 -2.77874 0.00366 0.00000 0.01785 0.01785 -2.76089 D16 0.13784 0.00231 0.00000 -0.00573 -0.00579 0.13206 D17 -0.85355 0.00076 0.00000 0.03297 0.03321 -0.82034 D18 0.12021 0.00204 0.00000 0.00596 0.00590 0.12611 D19 3.03679 0.00069 0.00000 -0.01762 -0.01773 3.01907 D20 2.04540 -0.00087 0.00000 0.02109 0.02127 2.06666 D21 -3.12835 -0.00089 0.00000 0.01170 0.01175 -3.11660 D22 0.29983 0.00024 0.00000 0.06368 0.06381 0.36364 D23 -1.38147 -0.00122 0.00000 0.01777 0.01811 -1.36336 D24 -0.20587 -0.00193 0.00000 -0.01004 -0.00993 -0.21579 D25 -3.06087 -0.00080 0.00000 0.04195 0.04213 -3.01874 D26 1.54101 -0.00226 0.00000 -0.00397 -0.00357 1.53744 D27 -1.86273 0.00118 0.00000 -0.00534 -0.00539 -1.86812 D28 1.56545 0.00231 0.00000 0.04664 0.04667 1.61212 D29 -0.11585 0.00085 0.00000 0.00072 0.00097 -0.11488 D30 -1.82170 -0.00183 0.00000 -0.00017 -0.00008 -1.82178 D31 0.05411 -0.00249 0.00000 -0.00358 -0.00349 0.05063 D32 2.35669 -0.00193 0.00000 0.00258 0.00219 2.35887 D33 0.31333 -0.00086 0.00000 0.01067 0.01085 0.32418 D34 2.18915 -0.00152 0.00000 0.00727 0.00744 2.19659 D35 -1.79146 -0.00096 0.00000 0.01343 0.01312 -1.77835 D36 2.28324 -0.00041 0.00000 -0.00010 -0.00002 2.28322 D37 -2.12413 -0.00107 0.00000 -0.00351 -0.00343 -2.12756 D38 0.17844 -0.00051 0.00000 0.00265 0.00225 0.18069 D39 -0.34773 -0.00173 0.00000 -0.05680 -0.05690 -0.40462 D40 -2.46716 -0.00259 0.00000 -0.05313 -0.05323 -2.52039 D41 1.80858 -0.00257 0.00000 -0.05688 -0.05694 1.75164 D42 3.07428 -0.00067 0.00000 -0.00570 -0.00577 3.06850 D43 0.95485 -0.00153 0.00000 -0.00203 -0.00211 0.95274 D44 -1.05260 -0.00151 0.00000 -0.00578 -0.00582 -1.05842 D45 0.22123 -0.00078 0.00000 -0.00014 -0.00046 0.22077 D46 2.31222 -0.00054 0.00000 -0.00433 -0.00473 2.30748 D47 -0.01071 0.00059 0.00000 -0.00174 -0.00178 -0.01249 D48 2.13759 0.00160 0.00000 -0.00385 -0.00402 2.13357 D49 -2.13892 0.00125 0.00000 -0.00301 -0.00297 -2.14189 D50 1.01607 0.00261 0.00000 0.00915 0.00885 1.02492 D51 2.12242 -0.00066 0.00000 -0.00131 -0.00140 2.12102 D52 -2.01246 0.00036 0.00000 -0.00343 -0.00364 -2.01610 D53 -0.00579 0.00000 0.00000 -0.00258 -0.00259 -0.00838 D54 -3.13398 0.00136 0.00000 0.00957 0.00923 -3.12475 D55 -2.16030 -0.00107 0.00000 -0.00034 -0.00023 -2.16052 D56 -0.01199 -0.00006 0.00000 -0.00245 -0.00246 -0.01446 D57 1.99468 -0.00042 0.00000 -0.00161 -0.00141 1.99326 D58 -1.13351 0.00094 0.00000 0.01055 0.01041 -1.12310 D59 -1.11620 -0.00200 0.00000 -0.00907 -0.00874 -1.12495 D60 1.03210 -0.00099 0.00000 -0.01119 -0.01098 1.02112 D61 3.03877 -0.00135 0.00000 -0.01034 -0.00993 3.02884 D62 -0.08942 0.00001 0.00000 0.00181 0.00189 -0.08753 D63 0.78901 0.00287 0.00000 0.03857 0.03782 0.82683 D64 -2.49051 0.00056 0.00000 0.02536 0.02499 -2.46552 D65 2.49235 0.00394 0.00000 0.04927 0.04919 2.54154 D66 -0.61754 -0.00211 0.00000 -0.04434 -0.04341 -0.66095 D67 -2.39742 -0.00271 0.00000 -0.04373 -0.04337 -2.44079 D68 2.54507 0.00007 0.00000 -0.02528 -0.02487 2.52020 D69 -3.13903 0.00026 0.00000 0.00713 0.00716 -3.13187 D70 -0.02658 -0.00021 0.00000 0.00441 0.00444 -0.02214 D71 -1.54225 0.00062 0.00000 -0.00466 -0.00484 -1.54710 D72 -3.10614 0.00026 0.00000 -0.00318 -0.00318 -3.10931 D73 0.04892 0.00026 0.00000 0.05830 0.05851 0.10743 D74 1.63611 0.00122 0.00000 -0.00127 -0.00146 1.63464 D75 0.07222 0.00086 0.00000 0.00021 0.00020 0.07243 D76 -3.05591 0.00086 0.00000 0.06168 0.06189 -2.99402 D77 -0.02664 -0.00046 0.00000 -0.00752 -0.00757 -0.03421 D78 3.11832 0.00006 0.00000 -0.00880 -0.00890 3.10942 D79 -1.49428 -0.00214 0.00000 -0.00296 -0.00255 -1.49683 D80 1.94759 -0.00264 0.00000 0.04652 0.04664 1.99423 D81 -0.08430 -0.00112 0.00000 -0.00449 -0.00452 -0.08882 D82 -2.92562 -0.00162 0.00000 0.04500 0.04468 -2.88094 D83 3.04195 -0.00114 0.00000 -0.07447 -0.07433 2.96762 D84 0.20064 -0.00164 0.00000 -0.02498 -0.02514 0.17550 D85 -0.11967 0.00098 0.00000 0.00420 0.00426 -0.11541 D86 -0.82026 0.00438 0.00000 0.03586 0.03433 -0.78593 D87 -1.55784 0.00031 0.00000 -0.02718 -0.02710 -1.58494 D88 -2.25844 0.00371 0.00000 0.00447 0.00297 -2.25547 D89 1.60082 0.00033 0.00000 0.05076 0.05097 1.65179 D90 0.90023 0.00373 0.00000 0.08241 0.08104 0.98127 D91 0.07103 0.00105 0.00000 0.00759 0.00763 0.07866 D92 2.96938 0.00035 0.00000 -0.03432 -0.03458 2.93480 D93 -3.07475 0.00041 0.00000 0.00917 0.00928 -3.06547 D94 -0.17639 -0.00029 0.00000 -0.03274 -0.03293 -0.20932 D95 -1.73288 0.00111 0.00000 -0.03773 -0.03758 -1.77046 D96 -1.09405 -0.00231 0.00000 -0.05778 -0.05700 -1.15105 D97 1.73753 0.00085 0.00000 0.01651 0.01637 1.75390 D98 2.37636 -0.00257 0.00000 -0.00353 -0.00306 2.37330 Item Value Threshold Converged? Maximum Force 0.022557 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.139124 0.001800 NO RMS Displacement 0.022108 0.001200 NO Predicted change in Energy=-1.393819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058446 -0.064611 -0.082962 2 1 0 0.093685 -0.085571 1.023779 3 6 0 1.197900 0.415469 -0.761961 4 1 0 2.137879 0.584743 -0.220150 5 6 0 1.153675 0.358578 -2.143072 6 1 0 2.079330 0.364163 -2.737654 7 6 0 -0.029720 -0.002993 -2.790762 8 1 0 -0.020997 -0.061215 -3.895619 9 6 0 -1.325258 0.064336 -0.638533 10 6 0 -1.374687 0.089290 -2.159042 11 1 0 -1.792660 0.991663 -0.207704 12 1 0 -1.977380 -0.787549 -0.298990 13 1 0 -2.034515 -0.758455 -2.495094 14 1 0 -1.875653 1.025050 -2.531498 15 8 0 2.357577 -2.226976 -3.533977 16 6 0 1.763666 -2.159383 -2.468438 17 8 0 2.529515 -2.401363 -1.312012 18 6 0 0.353503 -1.914074 -2.074695 19 6 0 1.677713 -2.292298 -0.200059 20 6 0 0.301418 -1.916280 -0.655718 21 1 0 -0.437778 -1.839614 -2.819598 22 8 0 2.177894 -2.508839 0.892047 23 1 0 -0.508872 -1.985044 0.060276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107500 0.000000 3 C 1.410628 2.158517 0.000000 4 H 2.182779 2.485037 1.098077 0.000000 5 C 2.371217 3.368945 1.382990 2.171966 0.000000 6 H 3.363809 4.277082 2.164005 2.527828 1.100180 7 C 2.709936 3.817430 2.407945 3.413498 1.396660 8 H 3.813486 4.920794 3.395991 4.311274 2.151163 9 C 1.496638 2.190697 2.550462 3.526923 2.914674 10 C 2.527383 3.509564 2.945578 4.042634 2.542712 11 H 2.134917 2.497055 3.095586 3.951567 3.581527 12 H 2.171151 2.555739 3.426952 4.338751 3.810216 13 H 3.268071 4.167070 3.851021 4.938464 3.396504 14 H 3.305061 4.213284 3.598552 4.652380 3.126002 15 O 4.676679 5.521228 4.001430 4.351492 3.173182 16 C 3.603657 4.391482 3.140385 3.567220 2.611145 17 O 3.616235 4.092930 3.163905 3.203493 3.193879 18 C 2.733966 3.607141 2.804113 3.587119 2.410373 19 C 2.756506 2.979357 2.806770 2.913678 3.328222 20 C 1.953398 2.493062 2.500405 3.133277 2.848428 21 H 3.299401 4.258011 3.463338 4.389606 2.796865 22 O 3.378898 3.198985 3.499672 3.287679 4.299191 23 H 2.007593 2.213461 3.058040 3.699694 3.620962 6 7 8 9 10 6 H 0.000000 7 C 2.141429 0.000000 8 H 2.435817 1.106424 0.000000 9 C 4.010914 2.512975 3.510764 0.000000 10 C 3.512916 1.488799 2.206995 1.521516 0.000000 11 H 4.667624 3.281690 4.224696 1.124283 2.190136 12 H 4.871388 3.258502 4.158212 1.125282 2.142867 13 H 4.271163 2.162718 2.549876 2.151011 1.125601 14 H 4.015117 2.128746 2.545691 2.192994 1.124872 15 O 2.724987 3.346289 3.237116 5.215073 4.602752 16 C 2.557422 2.823144 3.102286 4.223143 3.873179 17 O 3.143765 3.806384 4.319309 4.625205 4.707824 18 C 2.934001 2.076497 2.624709 2.965621 2.647116 19 C 3.695602 3.855903 4.639021 3.842372 4.338977 20 C 3.563124 2.885955 3.747289 2.563048 3.015232 21 H 3.346517 1.881626 2.119960 3.028150 2.243837 22 O 4.630182 4.971509 5.809279 4.608252 5.355394 23 H 4.477274 3.505215 4.425861 2.314040 3.158777 11 12 13 14 15 11 H 0.000000 12 H 1.791103 0.000000 13 H 2.890253 2.197039 0.000000 14 H 2.325515 2.877491 1.790937 0.000000 15 O 6.216767 5.597226 4.746188 5.431470 0.000000 16 C 5.261888 4.536944 4.048394 4.836242 1.221750 17 O 5.604759 4.893129 4.992915 5.712526 2.235420 18 C 4.066323 3.139300 2.686042 3.717022 2.498744 19 C 4.777860 3.953955 4.626068 5.391365 3.403160 20 C 3.611373 2.567919 3.190681 4.112130 3.550873 21 H 4.083359 3.135391 1.955448 3.218196 2.911081 22 O 5.406317 4.652710 5.681634 6.374972 4.438628 23 H 3.252801 1.928623 3.219010 4.200721 4.603663 16 17 18 19 20 16 C 0.000000 17 O 1.407977 0.000000 18 C 1.484510 2.356728 0.000000 19 C 2.273895 1.404956 2.326123 0.000000 20 C 2.341629 2.372856 1.419935 1.497733 0.000000 21 H 2.252093 3.375382 1.089288 3.397383 2.287939 22 O 3.403904 2.234516 3.533229 1.220559 2.503570 23 H 3.404294 3.359805 2.303656 2.223360 1.083487 21 22 23 21 H 0.000000 22 O 4.589761 0.000000 23 H 2.884420 2.860929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121147 -1.364645 0.439891 2 1 0 -0.986869 -2.459743 0.536244 3 6 0 -0.615116 -0.552653 1.476460 4 1 0 0.040878 -0.979002 2.246960 5 6 0 -0.729767 0.813205 1.292217 6 1 0 -0.076509 1.512311 1.835266 7 6 0 -1.457777 1.314530 0.210859 8 1 0 -1.507669 2.412253 0.081672 9 6 0 -2.308070 -0.974196 -0.383934 10 6 0 -2.490868 0.530167 -0.519908 11 1 0 -3.221648 -1.449111 0.067556 12 1 0 -2.232780 -1.395023 -1.424846 13 1 0 -2.481464 0.779376 -1.617535 14 1 0 -3.503674 0.849093 -0.148630 15 8 0 1.725475 2.314065 -0.045053 16 6 0 1.318889 1.186807 -0.283064 17 8 0 2.156988 0.126237 0.110868 18 6 0 0.117923 0.632401 -0.956922 19 6 0 1.530764 -1.077023 -0.255070 20 6 0 0.199988 -0.782855 -0.876121 21 1 0 -0.597552 1.279918 -1.462262 22 8 0 2.144136 -2.104675 -0.015339 23 1 0 -0.314411 -1.589523 -1.384674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3037272 0.8936753 0.6598623 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6229243582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.121828255297E-01 A.U. after 14 cycles Convg = 0.7994D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005601269 0.007291876 0.003093984 2 1 0.000865243 -0.001867399 0.000060937 3 6 -0.005118399 0.005421871 0.000935430 4 1 -0.000168337 0.002877296 0.000340179 5 6 0.008624060 0.020182100 -0.003163755 6 1 0.002818606 0.008855786 -0.000903823 7 6 0.002297355 0.010471583 0.000031882 8 1 -0.000271554 -0.002049899 0.000206630 9 6 -0.004331574 0.012033552 -0.002941142 10 6 -0.003722088 0.013485943 0.002855197 11 1 0.000947707 0.001603188 -0.002223278 12 1 -0.000152260 0.001657680 0.003675850 13 1 -0.000140850 0.001368496 -0.003219237 14 1 0.000720486 0.001420834 0.002267256 15 8 0.000429909 0.000897865 0.000040360 16 6 -0.001838924 -0.012858197 -0.000224506 17 8 0.000432419 -0.000265795 -0.000166542 18 6 -0.002928976 -0.003665546 -0.003769723 19 6 -0.000778052 -0.001339857 0.001046473 20 6 0.013081951 0.005451934 0.004106358 21 1 -0.005487750 -0.038870163 -0.001535832 22 8 0.000370774 0.000036514 -0.000052565 23 1 -0.011251015 -0.032139666 -0.000460134 ------------------------------------------------------------------- Cartesian Forces: Max 0.038870163 RMS 0.007997158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015394400 RMS 0.002908471 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04211 0.00073 0.00186 0.00944 0.01133 Eigenvalues --- 0.01189 0.01391 0.01611 0.01754 0.01861 Eigenvalues --- 0.01907 0.02301 0.02488 0.02568 0.03128 Eigenvalues --- 0.03515 0.03760 0.03908 0.04122 0.04480 Eigenvalues --- 0.05333 0.05418 0.05813 0.06428 0.06559 Eigenvalues --- 0.07018 0.07380 0.07497 0.07643 0.07784 Eigenvalues --- 0.09211 0.10774 0.11618 0.12263 0.13734 Eigenvalues --- 0.15100 0.16497 0.17540 0.18303 0.23260 Eigenvalues --- 0.26564 0.28988 0.30667 0.31178 0.31303 Eigenvalues --- 0.31551 0.34197 0.34693 0.35233 0.35516 Eigenvalues --- 0.37161 0.37419 0.38050 0.38815 0.40004 Eigenvalues --- 0.40952 0.43041 0.52891 0.61966 0.66566 Eigenvalues --- 0.74081 1.19202 1.20420 Eigenvectors required to have negative eigenvalues: D83 D4 A5 D10 D22 1 -0.20265 -0.20192 0.19963 0.19341 0.17845 A17 A54 D76 D39 A56 1 0.17783 -0.17603 0.17334 -0.17063 -0.16978 RFO step: Lambda0=2.660186686D-04 Lambda=-2.69360498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.01997586 RMS(Int)= 0.00052494 Iteration 2 RMS(Cart)= 0.00048005 RMS(Int)= 0.00031503 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09287 0.00012 0.00000 -0.00220 -0.00220 2.09067 R2 2.66570 0.00236 0.00000 -0.00648 -0.00653 2.65917 R3 2.82824 0.00006 0.00000 -0.00858 -0.00888 2.81935 R4 3.79380 0.01443 0.00000 0.10699 0.10721 3.90101 R5 2.07506 0.00047 0.00000 0.00257 0.00257 2.07764 R6 2.61347 0.00403 0.00000 0.01343 0.01360 2.62707 R7 2.07904 0.00089 0.00000 0.00060 0.00063 2.07967 R8 2.63931 0.00292 0.00000 -0.00381 -0.00419 2.63511 R9 4.55494 0.01452 0.00000 0.08885 0.08911 4.64405 R10 4.83283 0.01213 0.00000 0.10381 0.10362 4.93645 R11 2.09084 -0.00010 0.00000 -0.00317 -0.00317 2.08767 R12 2.81342 0.00012 0.00000 -0.01020 -0.01126 2.80216 R13 3.55576 0.01539 0.00000 0.14385 0.14419 3.69995 R14 2.87525 0.00084 0.00000 -0.00042 -0.00016 2.87509 R15 2.12459 0.00008 0.00000 0.00049 0.00049 2.12508 R16 2.12648 -0.00006 0.00000 -0.00087 -0.00087 2.12561 R17 4.37290 0.01384 0.00000 0.10500 0.10511 4.47801 R18 2.12708 0.00001 0.00000 -0.00123 -0.00123 2.12585 R19 2.12570 0.00011 0.00000 0.00080 0.00080 2.12650 R20 4.24024 0.01497 0.00000 0.12947 0.12991 4.37014 R21 2.30877 0.00012 0.00000 -0.00045 -0.00045 2.30833 R22 2.66069 0.00082 0.00000 0.00158 0.00164 2.66233 R23 2.80532 0.00064 0.00000 0.00141 0.00140 2.80672 R24 2.65498 0.00076 0.00000 0.00128 0.00134 2.65632 R25 2.68329 0.00165 0.00000 -0.00290 -0.00341 2.67988 R26 2.05846 0.00186 0.00000 -0.00284 -0.00268 2.05578 R27 2.83030 0.00008 0.00000 -0.00347 -0.00348 2.82682 R28 2.30652 0.00010 0.00000 -0.00021 -0.00021 2.30632 R29 2.04749 0.00592 0.00000 0.01545 0.01529 2.06278 A1 2.05077 0.00070 0.00000 0.00730 0.00734 2.05811 A2 1.98450 0.00075 0.00000 0.00943 0.00943 1.99394 A3 1.49030 0.00063 0.00000 0.00370 0.00370 1.49399 A4 2.13982 -0.00227 0.00000 -0.02196 -0.02200 2.11782 A5 2.19958 0.00026 0.00000 -0.00017 -0.00006 2.19952 A6 2.10183 -0.00023 0.00000 -0.00176 -0.00165 2.10018 A7 2.02735 0.00086 0.00000 0.01461 0.01434 2.04169 A8 2.12523 -0.00078 0.00000 -0.01061 -0.01051 2.11472 A9 2.10900 0.00083 0.00000 0.00000 0.00000 2.10900 A10 2.09538 -0.00100 0.00000 -0.01070 -0.01081 2.08457 A11 1.59187 -0.00003 0.00000 -0.00878 -0.00876 1.58311 A12 2.05283 -0.00004 0.00000 0.00992 0.01002 2.06285 A13 1.87489 -0.00100 0.00000 0.01307 0.01331 1.88820 A14 1.03303 -0.00028 0.00000 -0.00837 -0.00875 1.02429 A15 2.06012 0.00062 0.00000 0.00814 0.00819 2.06830 A16 2.15631 -0.00148 0.00000 -0.01165 -0.01163 2.14467 A17 2.03035 0.00043 0.00000 0.01145 0.01166 2.04201 A18 2.01983 0.00047 0.00000 -0.00018 -0.00031 2.01952 A19 1.50579 -0.00056 0.00000 -0.01273 -0.01260 1.49319 A20 1.98495 0.00091 0.00000 0.00278 0.00255 1.98750 A21 1.88933 -0.00030 0.00000 0.00157 0.00172 1.89105 A22 1.93751 -0.00010 0.00000 -0.00723 -0.00743 1.93008 A23 1.93469 -0.00076 0.00000 -0.00614 -0.00607 1.92862 A24 1.87039 0.00014 0.00000 0.00730 0.00748 1.87787 A25 1.90474 -0.00121 0.00000 -0.01871 -0.01883 1.88591 A26 1.84197 0.00004 0.00000 0.00147 0.00153 1.84350 A27 2.43631 0.00181 0.00000 0.02388 0.02394 2.46024 A28 0.97987 -0.00050 0.00000 -0.00583 -0.00537 0.97450 A29 1.97542 0.00121 0.00000 0.00700 0.00698 1.98240 A30 1.93500 -0.00023 0.00000 -0.00553 -0.00578 1.92922 A31 1.88957 -0.00036 0.00000 -0.00147 -0.00149 1.88807 A32 1.88078 0.00008 0.00000 0.00556 0.00566 1.88645 A33 1.93799 -0.00092 0.00000 -0.00799 -0.00787 1.93013 A34 1.84059 -0.00037 0.00000 -0.00578 -0.00603 1.83456 A35 1.84067 0.00014 0.00000 0.00194 0.00201 1.84268 A36 1.05806 -0.00088 0.00000 -0.01429 -0.01387 1.04419 A37 2.50412 0.00124 0.00000 0.01321 0.01320 2.51732 A38 2.02907 -0.00027 0.00000 -0.00223 -0.00218 2.02689 A39 2.34933 0.00027 0.00000 0.00068 0.00072 2.35005 A40 1.90418 0.00000 0.00000 0.00173 0.00163 1.90581 A41 1.88276 0.00056 0.00000 -0.00016 -0.00021 1.88255 A42 1.40294 0.00002 0.00000 -0.00234 -0.00274 1.40021 A43 1.61280 -0.00048 0.00000 -0.00472 -0.00500 1.60780 A44 1.72875 0.00137 0.00000 0.03613 0.03664 1.76539 A45 1.87511 -0.00073 0.00000 -0.00496 -0.00486 1.87026 A46 2.11760 0.00009 0.00000 -0.00158 -0.00131 2.11629 A47 2.28742 0.00054 0.00000 0.00356 0.00247 2.28989 A48 1.91328 -0.00069 0.00000 -0.00369 -0.00377 1.90951 A49 2.03301 -0.00005 0.00000 -0.00044 -0.00039 2.03262 A50 2.33689 0.00074 0.00000 0.00413 0.00417 2.34106 A51 1.84493 0.00080 0.00000 0.00686 0.00695 1.85188 A52 2.32940 -0.00322 0.00000 -0.02944 -0.03018 2.29922 A53 2.06036 0.00196 0.00000 0.01184 0.01187 2.07223 A54 1.46933 -0.00140 0.00000 -0.03840 -0.03867 1.43066 A55 1.73226 -0.00237 0.00000 -0.04167 -0.04199 1.69027 A56 1.24592 -0.00040 0.00000 -0.02085 -0.02151 1.22441 A57 1.57887 -0.00103 0.00000 -0.02090 -0.02170 1.55717 D1 0.18894 -0.00007 0.00000 -0.01842 -0.01843 0.17051 D2 3.07959 -0.00079 0.00000 -0.01032 -0.01036 3.06923 D3 2.81685 -0.00162 0.00000 -0.02683 -0.02666 2.79019 D4 -0.57568 -0.00234 0.00000 -0.01872 -0.01859 -0.59427 D5 -1.65162 -0.00179 0.00000 -0.03019 -0.03037 -1.68199 D6 1.23904 -0.00251 0.00000 -0.02209 -0.02230 1.21674 D7 -3.13878 0.00043 0.00000 0.01357 0.01359 -3.12519 D8 0.98604 0.00101 0.00000 0.01841 0.01839 1.00443 D9 -1.02793 0.00119 0.00000 0.01969 0.01962 -1.00830 D10 0.49894 0.00191 0.00000 0.02182 0.02167 0.52061 D11 -1.65942 0.00249 0.00000 0.02666 0.02647 -1.63296 D12 2.60979 0.00267 0.00000 0.02794 0.02770 2.63750 D13 -2.27574 0.00147 0.00000 0.01944 0.01945 -2.25630 D14 -0.16495 0.00295 0.00000 0.03170 0.03183 -0.13311 D15 -2.76089 0.00189 0.00000 -0.00393 -0.00394 -2.76483 D16 0.13206 0.00091 0.00000 -0.00621 -0.00622 0.12583 D17 -0.82034 0.00089 0.00000 0.00596 0.00625 -0.81409 D18 0.12611 0.00125 0.00000 0.00574 0.00562 0.13174 D19 3.01907 0.00027 0.00000 0.00346 0.00334 3.02240 D20 2.06666 0.00025 0.00000 0.01562 0.01581 2.08248 D21 -3.11660 0.00001 0.00000 0.01813 0.01804 -3.09856 D22 0.36364 0.00126 0.00000 0.03087 0.03076 0.39440 D23 -1.36336 -0.00007 0.00000 0.01394 0.01423 -1.34913 D24 -0.21579 -0.00081 0.00000 0.01465 0.01451 -0.20128 D25 -3.01874 0.00044 0.00000 0.02739 0.02723 -2.99151 D26 1.53744 -0.00089 0.00000 0.01046 0.01071 1.54815 D27 -1.86812 0.00055 0.00000 0.00770 0.00751 -1.86061 D28 1.61212 0.00180 0.00000 0.02044 0.02023 1.63235 D29 -0.11488 0.00048 0.00000 0.00352 0.00371 -0.11118 D30 -1.82178 -0.00127 0.00000 -0.00707 -0.00694 -1.82872 D31 0.05063 -0.00193 0.00000 -0.01131 -0.01100 0.03962 D32 2.35887 -0.00122 0.00000 -0.00155 -0.00188 2.35699 D33 0.32418 -0.00062 0.00000 -0.00749 -0.00735 0.31683 D34 2.19659 -0.00128 0.00000 -0.01173 -0.01141 2.18518 D35 -1.77835 -0.00057 0.00000 -0.00196 -0.00229 -1.78064 D36 2.28322 -0.00018 0.00000 -0.00343 -0.00339 2.27982 D37 -2.12756 -0.00084 0.00000 -0.00767 -0.00745 -2.13501 D38 0.18069 -0.00013 0.00000 0.00209 0.00167 0.18235 D39 -0.40462 -0.00188 0.00000 -0.02465 -0.02474 -0.42936 D40 -2.52039 -0.00267 0.00000 -0.03275 -0.03277 -2.55316 D41 1.75164 -0.00250 0.00000 -0.03122 -0.03120 1.72044 D42 3.06850 -0.00069 0.00000 -0.01372 -0.01393 3.05457 D43 0.95274 -0.00148 0.00000 -0.02183 -0.02197 0.93077 D44 -1.05842 -0.00131 0.00000 -0.02029 -0.02039 -1.07881 D45 0.22077 -0.00042 0.00000 -0.00240 -0.00280 0.21797 D46 2.30748 0.00007 0.00000 0.00242 0.00212 2.30961 D47 -0.01249 -0.00003 0.00000 -0.00445 -0.00450 -0.01700 D48 2.13357 0.00053 0.00000 -0.00288 -0.00312 2.13045 D49 -2.14189 0.00025 0.00000 -0.00163 -0.00169 -2.14358 D50 1.02492 0.00153 0.00000 0.01272 0.01213 1.03705 D51 2.12102 -0.00034 0.00000 -0.00504 -0.00502 2.11600 D52 -2.01610 0.00022 0.00000 -0.00346 -0.00363 -2.01973 D53 -0.00838 -0.00006 0.00000 -0.00221 -0.00220 -0.01058 D54 -3.12475 0.00122 0.00000 0.01213 0.01162 -3.11313 D55 -2.16052 -0.00061 0.00000 -0.00236 -0.00216 -2.16268 D56 -0.01446 -0.00005 0.00000 -0.00078 -0.00077 -0.01523 D57 1.99326 -0.00032 0.00000 0.00047 0.00066 1.99392 D58 -1.12310 0.00096 0.00000 0.01481 0.01448 -1.10863 D59 -1.12495 -0.00129 0.00000 -0.00986 -0.00944 -1.13438 D60 1.02112 -0.00074 0.00000 -0.00828 -0.00805 1.01307 D61 3.02884 -0.00101 0.00000 -0.00703 -0.00662 3.02222 D62 -0.08753 0.00027 0.00000 0.00731 0.00720 -0.08033 D63 0.82683 0.00297 0.00000 0.03661 0.03610 0.86293 D64 -2.46552 0.00123 0.00000 0.02501 0.02468 -2.44084 D65 2.54154 0.00378 0.00000 0.05586 0.05591 2.59745 D66 -0.66095 -0.00276 0.00000 -0.03951 -0.03876 -0.69971 D67 -2.44079 -0.00290 0.00000 -0.04661 -0.04636 -2.48715 D68 2.52020 -0.00067 0.00000 -0.01617 -0.01576 2.50444 D69 -3.13187 0.00010 0.00000 0.00276 0.00266 -3.12920 D70 -0.02214 0.00017 0.00000 0.00745 0.00746 -0.01468 D71 -1.54710 -0.00011 0.00000 -0.00278 -0.00304 -1.55014 D72 -3.10931 0.00027 0.00000 0.00211 0.00228 -3.10704 D73 0.10743 0.00151 0.00000 0.03852 0.03853 0.14596 D74 1.63464 -0.00018 0.00000 -0.00861 -0.00903 1.62562 D75 0.07243 0.00019 0.00000 -0.00372 -0.00370 0.06872 D76 -2.99402 0.00144 0.00000 0.03269 0.03255 -2.96147 D77 -0.03421 -0.00051 0.00000 -0.00842 -0.00841 -0.04262 D78 3.10942 -0.00052 0.00000 -0.01101 -0.01119 3.09823 D79 -1.49683 -0.00042 0.00000 0.00221 0.00264 -1.49419 D80 1.99423 0.00052 0.00000 0.03496 0.03488 2.02911 D81 -0.08882 -0.00053 0.00000 -0.00167 -0.00171 -0.09053 D82 -2.88094 0.00040 0.00000 0.03108 0.03052 -2.85042 D83 2.96762 -0.00198 0.00000 -0.04330 -0.04321 2.92441 D84 0.17550 -0.00104 0.00000 -0.01054 -0.01097 0.16453 D85 -0.11541 0.00046 0.00000 0.00366 0.00374 -0.11167 D86 -0.78593 0.00324 0.00000 0.03405 0.03283 -0.75310 D87 -1.58494 -0.00039 0.00000 -0.01496 -0.01464 -1.59958 D88 -2.25547 0.00239 0.00000 0.01544 0.01445 -2.24102 D89 1.65179 0.00125 0.00000 0.03164 0.03187 1.68366 D90 0.98127 0.00403 0.00000 0.06203 0.06096 1.04223 D91 0.07866 0.00066 0.00000 0.00643 0.00647 0.08513 D92 2.93480 -0.00130 0.00000 -0.02998 -0.03064 2.90416 D93 -3.06547 0.00067 0.00000 0.00965 0.00992 -3.05554 D94 -0.20932 -0.00129 0.00000 -0.02677 -0.02719 -0.23651 D95 -1.77046 -0.00078 0.00000 -0.03321 -0.03288 -1.80334 D96 -1.15105 -0.00323 0.00000 -0.05544 -0.05445 -1.20550 D97 1.75390 0.00059 0.00000 0.00474 0.00476 1.75865 D98 2.37330 -0.00187 0.00000 -0.01749 -0.01681 2.35649 Item Value Threshold Converged? Maximum Force 0.015394 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.142750 0.001800 NO RMS Displacement 0.019971 0.001200 NO Predicted change in Energy=-1.167230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053288 -0.064189 -0.074894 2 1 0 0.090806 -0.096945 1.030317 3 6 0 1.179606 0.430629 -0.758050 4 1 0 2.117977 0.620083 -0.217372 5 6 0 1.147032 0.380831 -2.146962 6 1 0 2.077314 0.406954 -2.734355 7 6 0 -0.028576 -0.002378 -2.791602 8 1 0 -0.025332 -0.076618 -3.893848 9 6 0 -1.321001 0.080805 -0.637196 10 6 0 -1.365070 0.102230 -2.157838 11 1 0 -1.778497 1.018062 -0.216668 12 1 0 -1.981321 -0.760906 -0.289738 13 1 0 -2.030800 -0.737645 -2.499785 14 1 0 -1.855436 1.045684 -2.526245 15 8 0 2.356936 -2.236564 -3.536332 16 6 0 1.763233 -2.172916 -2.470705 17 8 0 2.537347 -2.395526 -1.314834 18 6 0 0.350205 -1.942820 -2.075255 19 6 0 1.686041 -2.298518 -0.200493 20 6 0 0.307627 -1.939958 -0.657765 21 1 0 -0.445913 -1.915153 -2.816129 22 8 0 2.190848 -2.512877 0.889791 23 1 0 -0.521631 -2.043239 0.044519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106333 0.000000 3 C 1.407174 2.159184 0.000000 4 H 2.179787 2.486017 1.099439 0.000000 5 C 2.384907 3.382157 1.390186 2.173314 0.000000 6 H 3.375112 4.286360 2.170765 2.526317 1.100516 7 C 2.718643 3.824952 2.404690 3.409077 1.394441 8 H 3.819783 4.925576 3.397411 4.312266 2.152977 9 C 1.491937 2.192120 2.527848 3.506229 2.908711 10 C 2.525487 3.510495 2.922777 4.020596 2.527527 11 H 2.132323 2.508486 3.064073 3.916745 3.562417 12 H 2.161298 2.545015 3.410357 4.326270 3.813062 13 H 3.267577 4.168132 3.834737 4.925970 3.387343 14 H 3.299116 4.212196 3.565990 4.615197 3.098499 15 O 4.691221 5.528797 4.027266 4.385547 3.200777 16 C 3.620849 4.400435 3.170528 3.606133 2.646911 17 O 3.625346 4.094970 3.184434 3.236386 3.214588 18 C 2.760227 3.622032 2.838343 3.625634 2.457525 19 C 2.770178 2.984392 2.831182 2.950439 3.355322 20 C 1.980640 2.508651 2.527862 3.166248 2.882425 21 H 3.345092 4.288251 3.518621 4.444603 2.873466 22 O 3.390554 3.204162 3.521678 3.323637 4.322612 23 H 2.064324 2.266041 3.107788 3.758910 3.669216 6 7 8 9 10 6 H 0.000000 7 C 2.146067 0.000000 8 H 2.449364 1.104748 0.000000 9 C 4.006618 2.513712 3.508465 0.000000 10 C 3.503603 1.482840 2.200140 1.521432 0.000000 11 H 4.645371 3.276248 4.218242 1.124542 2.185820 12 H 4.879812 3.263112 4.157373 1.124823 2.148154 13 H 4.271033 2.152829 2.530271 2.154742 1.124950 14 H 3.989712 2.122796 2.545423 2.187492 1.125295 15 O 2.776606 3.352145 3.235488 5.225170 4.606900 16 C 2.612257 2.832806 3.101413 4.237159 3.880780 17 O 3.174991 3.806831 4.312304 4.634464 4.709384 18 C 2.989775 2.102842 2.632683 2.992658 2.670433 19 C 3.727349 3.863421 4.637511 3.859299 4.347881 20 C 3.598890 2.901811 3.749017 2.595445 3.036225 21 H 3.430094 1.957928 2.172229 3.081782 2.312581 22 O 4.655399 4.978063 5.807755 4.625144 5.363896 23 H 4.525494 3.528711 4.429971 2.369661 3.188228 11 12 13 14 15 11 H 0.000000 12 H 1.791983 0.000000 13 H 2.891156 2.210723 0.000000 14 H 2.311024 2.877774 1.792126 0.000000 15 O 6.222102 5.615907 4.751149 5.434841 0.000000 16 C 5.273222 4.557640 4.056543 4.843267 1.221513 17 O 5.611155 4.913366 5.002064 5.710165 2.234473 18 C 4.092986 3.165597 2.702195 3.741577 2.499600 19 C 4.796142 3.977658 4.640902 5.397673 3.403199 20 C 3.646417 2.600941 3.210426 4.133294 3.545954 21 H 4.139653 3.173707 1.999617 3.292013 2.911694 22 O 5.426553 4.676290 5.697630 6.380053 4.437848 23 H 3.319562 1.971497 3.233519 4.234302 4.598479 16 17 18 19 20 16 C 0.000000 17 O 1.408845 0.000000 18 C 1.485253 2.359401 0.000000 19 C 2.274994 1.405663 2.329316 0.000000 20 C 2.336624 2.368741 1.418132 1.495890 0.000000 21 H 2.250797 3.374090 1.087871 3.396137 2.286257 22 O 3.404609 2.234772 3.536160 1.220450 2.503935 23 H 3.400555 3.365902 2.294258 2.235847 1.091576 21 22 23 21 H 0.000000 22 O 4.587333 0.000000 23 H 2.864514 2.879686 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132114 -1.372904 0.424358 2 1 0 -0.991576 -2.466918 0.510130 3 6 0 -0.651812 -0.562888 1.469980 4 1 0 -0.016660 -0.992233 2.258022 5 6 0 -0.758679 0.812969 1.302018 6 1 0 -0.117103 1.502320 1.871502 7 6 0 -1.457633 1.317322 0.205862 8 1 0 -1.497943 2.412268 0.064665 9 6 0 -2.315948 -0.969216 -0.388936 10 6 0 -2.488324 0.536711 -0.520179 11 1 0 -3.233492 -1.432394 0.067327 12 1 0 -2.246079 -1.395245 -1.427611 13 1 0 -2.480454 0.795014 -1.615045 14 1 0 -3.499729 0.853664 -0.142173 15 8 0 1.734546 2.312365 -0.032379 16 6 0 1.330101 1.186710 -0.280213 17 8 0 2.156867 0.124642 0.136097 18 6 0 0.140719 0.635057 -0.978083 19 6 0 1.539207 -1.078415 -0.247360 20 6 0 0.223118 -0.778051 -0.891860 21 1 0 -0.542882 1.280961 -1.524857 22 8 0 2.150662 -2.105830 -0.002328 23 1 0 -0.282489 -1.570620 -1.446598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981838 0.8862332 0.6566129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6729711492 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.237871652395E-01 A.U. after 14 cycles Convg = 0.6196D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007281215 0.010506564 0.001103168 2 1 0.000846890 -0.002499360 0.000076052 3 6 -0.001358176 0.003341252 -0.001969583 4 1 -0.000505700 0.002223660 -0.000047139 5 6 0.005552659 0.013695583 0.002089555 6 1 0.001915265 0.008040167 -0.000238669 7 6 0.006034400 0.010344529 -0.000782356 8 1 0.000202348 -0.002492979 -0.000410378 9 6 -0.006304210 0.007593009 -0.002300697 10 6 -0.006729914 0.010292456 0.003249269 11 1 0.001046812 0.001444606 -0.001730517 12 1 -0.000483563 0.001211755 0.002962200 13 1 -0.000465102 0.000876976 -0.002618363 14 1 0.000480283 0.001308110 0.001806225 15 8 0.000409693 0.000788443 -0.000219382 16 6 -0.001344604 -0.010751844 -0.000252310 17 8 -0.000131513 -0.000384519 -0.000166780 18 6 -0.000215329 -0.000349686 -0.001240837 19 6 -0.000587860 -0.000655154 0.000160055 20 6 0.004659412 0.003138260 0.004375576 21 1 -0.005174098 -0.032158602 -0.000203112 22 8 0.000201037 0.000231330 -0.000002234 23 1 -0.005329946 -0.025744558 -0.003639745 ------------------------------------------------------------------- Cartesian Forces: Max 0.032158602 RMS 0.006445636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012651607 RMS 0.002285784 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04235 0.00073 0.00191 0.00911 0.01040 Eigenvalues --- 0.01216 0.01325 0.01492 0.01746 0.01872 Eigenvalues --- 0.01957 0.02293 0.02559 0.02593 0.03172 Eigenvalues --- 0.03551 0.03771 0.03905 0.04148 0.04422 Eigenvalues --- 0.05326 0.05373 0.05796 0.06372 0.06541 Eigenvalues --- 0.06980 0.07314 0.07459 0.07594 0.07763 Eigenvalues --- 0.09207 0.10827 0.11525 0.12255 0.13701 Eigenvalues --- 0.15052 0.16464 0.17483 0.18257 0.23074 Eigenvalues --- 0.26569 0.28936 0.30623 0.31149 0.31299 Eigenvalues --- 0.31527 0.34190 0.34682 0.35204 0.35498 Eigenvalues --- 0.37150 0.37411 0.38032 0.38786 0.39961 Eigenvalues --- 0.40889 0.42978 0.52885 0.61800 0.66536 Eigenvalues --- 0.74046 1.19201 1.20418 Eigenvectors required to have negative eigenvalues: D83 D4 A5 D10 D22 1 -0.20310 -0.20118 0.19881 0.19216 0.17855 A17 A54 D76 A56 D39 1 0.17713 -0.17655 0.17482 -0.17098 -0.17086 RFO step: Lambda0=1.287909625D-05 Lambda=-2.10531302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.01787498 RMS(Int)= 0.00038268 Iteration 2 RMS(Cart)= 0.00035044 RMS(Int)= 0.00025246 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09067 0.00018 0.00000 -0.00160 -0.00160 2.08907 R2 2.65917 0.00138 0.00000 -0.01078 -0.01074 2.64843 R3 2.81935 0.00291 0.00000 -0.00042 -0.00066 2.81869 R4 3.90101 0.01265 0.00000 0.14248 0.14271 4.04372 R5 2.07764 -0.00007 0.00000 0.00070 0.00070 2.07833 R6 2.62707 -0.00106 0.00000 0.00312 0.00328 2.63035 R7 2.07967 0.00024 0.00000 0.00018 0.00024 2.07991 R8 2.63511 0.00213 0.00000 -0.00396 -0.00420 2.63091 R9 4.64405 0.01147 0.00000 0.08359 0.08375 4.72780 R10 4.93645 0.00951 0.00000 0.10109 0.10083 5.03728 R11 2.08767 0.00058 0.00000 -0.00109 -0.00109 2.08658 R12 2.80216 0.00361 0.00000 0.00571 0.00507 2.80723 R13 3.69995 0.01265 0.00000 0.14373 0.14402 3.84396 R14 2.87509 0.00018 0.00000 0.00106 0.00135 2.87644 R15 2.12508 0.00013 0.00000 0.00058 0.00058 2.12566 R16 2.12561 0.00029 0.00000 -0.00123 -0.00123 2.12438 R17 4.47801 0.01032 0.00000 0.10151 0.10164 4.57965 R18 2.12585 0.00042 0.00000 -0.00081 -0.00081 2.12504 R19 2.12650 0.00030 0.00000 0.00054 0.00054 2.12704 R20 4.37014 0.01178 0.00000 0.11499 0.11526 4.48541 R21 2.30833 0.00035 0.00000 -0.00039 -0.00039 2.30794 R22 2.66233 0.00008 0.00000 0.00043 0.00049 2.66283 R23 2.80672 0.00044 0.00000 0.00075 0.00075 2.80747 R24 2.65632 0.00036 0.00000 0.00208 0.00213 2.65845 R25 2.67988 -0.00049 0.00000 -0.00824 -0.00875 2.67113 R26 2.05578 0.00166 0.00000 -0.00134 -0.00134 2.05444 R27 2.82682 -0.00020 0.00000 -0.00161 -0.00164 2.82519 R28 2.30632 0.00004 0.00000 -0.00021 -0.00021 2.30611 R29 2.06278 0.00020 0.00000 -0.00589 -0.00610 2.05668 A1 2.05811 -0.00003 0.00000 0.00623 0.00622 2.06434 A2 1.99394 -0.00026 0.00000 0.00401 0.00394 1.99788 A3 1.49399 0.00045 0.00000 -0.00219 -0.00220 1.49179 A4 2.11782 0.00011 0.00000 -0.00098 -0.00106 2.11676 A5 2.19952 0.00022 0.00000 -0.01069 -0.01049 2.18903 A6 2.10018 0.00040 0.00000 0.00173 0.00172 2.10190 A7 2.04169 -0.00018 0.00000 0.00625 0.00620 2.04789 A8 2.11472 -0.00035 0.00000 -0.00578 -0.00577 2.10895 A9 2.10900 -0.00020 0.00000 -0.00283 -0.00290 2.10610 A10 2.08457 0.00016 0.00000 -0.00454 -0.00453 2.08004 A11 1.58311 0.00064 0.00000 -0.00164 -0.00163 1.58149 A12 2.06285 -0.00006 0.00000 0.00889 0.00892 2.07177 A13 1.88820 -0.00046 0.00000 0.01320 0.01344 1.90164 A14 1.02429 -0.00055 0.00000 -0.00524 -0.00552 1.01876 A15 2.06830 0.00018 0.00000 0.00668 0.00673 2.07503 A16 2.14467 -0.00026 0.00000 -0.00340 -0.00334 2.14134 A17 2.04201 0.00084 0.00000 0.00737 0.00740 2.04941 A18 2.01952 -0.00005 0.00000 -0.00175 -0.00186 2.01766 A19 1.49319 -0.00056 0.00000 -0.01368 -0.01355 1.47964 A20 1.98750 -0.00031 0.00000 -0.00211 -0.00211 1.98539 A21 1.89105 -0.00013 0.00000 -0.00450 -0.00460 1.88645 A22 1.93008 0.00057 0.00000 0.00007 -0.00009 1.92999 A23 1.92862 -0.00027 0.00000 -0.00440 -0.00438 1.92425 A24 1.87787 0.00022 0.00000 0.00967 0.00971 1.88758 A25 1.88591 -0.00141 0.00000 -0.02164 -0.02166 1.86425 A26 1.84350 -0.00007 0.00000 0.00158 0.00172 1.84522 A27 2.46024 0.00158 0.00000 0.02467 0.02464 2.48488 A28 0.97450 -0.00022 0.00000 -0.00913 -0.00860 0.96591 A29 1.98240 -0.00053 0.00000 0.00062 0.00062 1.98302 A30 1.92922 0.00021 0.00000 -0.00261 -0.00275 1.92646 A31 1.88807 0.00035 0.00000 -0.00116 -0.00122 1.88685 A32 1.88645 0.00050 0.00000 0.00760 0.00766 1.89410 A33 1.93013 -0.00044 0.00000 -0.00651 -0.00646 1.92366 A34 1.83456 -0.00069 0.00000 -0.00692 -0.00702 1.82753 A35 1.84268 -0.00007 0.00000 0.00205 0.00216 1.84484 A36 1.04419 -0.00055 0.00000 -0.01489 -0.01460 1.02959 A37 2.51732 0.00109 0.00000 0.01262 0.01254 2.52987 A38 2.02689 0.00009 0.00000 0.00042 0.00046 2.02734 A39 2.35005 0.00035 0.00000 0.00119 0.00122 2.35127 A40 1.90581 -0.00043 0.00000 -0.00144 -0.00153 1.90428 A41 1.88255 0.00020 0.00000 -0.00027 -0.00031 1.88224 A42 1.40021 -0.00020 0.00000 -0.00194 -0.00230 1.39791 A43 1.60780 -0.00020 0.00000 -0.00103 -0.00104 1.60676 A44 1.76539 0.00167 0.00000 0.03557 0.03602 1.80140 A45 1.87026 0.00024 0.00000 0.00131 0.00139 1.87165 A46 2.11629 0.00000 0.00000 0.00384 0.00397 2.12026 A47 2.28989 -0.00042 0.00000 -0.00973 -0.01071 2.27918 A48 1.90951 -0.00017 0.00000 -0.00187 -0.00197 1.90754 A49 2.03262 -0.00007 0.00000 -0.00099 -0.00094 2.03167 A50 2.34106 0.00025 0.00000 0.00286 0.00291 2.34397 A51 1.85188 0.00015 0.00000 0.00271 0.00283 1.85471 A52 2.29922 -0.00162 0.00000 -0.01975 -0.02039 2.27883 A53 2.07223 0.00112 0.00000 0.00745 0.00760 2.07982 A54 1.43066 -0.00178 0.00000 -0.03590 -0.03609 1.39457 A55 1.69027 -0.00146 0.00000 -0.03264 -0.03305 1.65722 A56 1.22441 -0.00057 0.00000 -0.01943 -0.02001 1.20440 A57 1.55717 -0.00010 0.00000 -0.01865 -0.01928 1.53789 D1 0.17051 -0.00060 0.00000 -0.03010 -0.03009 0.14042 D2 3.06923 -0.00120 0.00000 -0.02102 -0.02102 3.04821 D3 2.79019 -0.00105 0.00000 -0.00909 -0.00899 2.78120 D4 -0.59427 -0.00165 0.00000 -0.00001 0.00008 -0.59419 D5 -1.68199 -0.00140 0.00000 -0.02445 -0.02452 -1.70651 D6 1.21674 -0.00200 0.00000 -0.01537 -0.01546 1.20128 D7 -3.12519 0.00065 0.00000 0.02208 0.02211 -3.10308 D8 1.00443 0.00131 0.00000 0.03259 0.03259 1.03702 D9 -1.00830 0.00115 0.00000 0.03323 0.03320 -0.97510 D10 0.52061 0.00102 0.00000 0.00109 0.00105 0.52166 D11 -1.63296 0.00169 0.00000 0.01161 0.01153 -1.62143 D12 2.63750 0.00153 0.00000 0.01224 0.01214 2.64964 D13 -2.25630 0.00146 0.00000 0.01882 0.01889 -2.23740 D14 -0.13311 0.00187 0.00000 0.02125 0.02141 -0.11170 D15 -2.76483 0.00106 0.00000 -0.01630 -0.01628 -2.78111 D16 0.12583 0.00059 0.00000 -0.00804 -0.00808 0.11775 D17 -0.81409 0.00088 0.00000 -0.00234 -0.00206 -0.81615 D18 0.13174 0.00056 0.00000 -0.00600 -0.00606 0.12568 D19 3.02240 0.00010 0.00000 0.00225 0.00214 3.02455 D20 2.08248 0.00038 0.00000 0.00795 0.00816 2.09064 D21 -3.09856 0.00030 0.00000 0.01793 0.01798 -3.08058 D22 0.39440 0.00073 0.00000 0.01305 0.01308 0.40749 D23 -1.34913 0.00023 0.00000 0.00909 0.00934 -1.33978 D24 -0.20128 -0.00017 0.00000 0.02435 0.02437 -0.17691 D25 -2.99151 0.00026 0.00000 0.01948 0.01947 -2.97204 D26 1.54815 -0.00025 0.00000 0.01551 0.01573 1.56388 D27 -1.86061 0.00064 0.00000 0.01517 0.01503 -1.84558 D28 1.63235 0.00107 0.00000 0.01030 0.01013 1.64249 D29 -0.11118 0.00057 0.00000 0.00633 0.00640 -0.10478 D30 -1.82872 -0.00070 0.00000 -0.00422 -0.00412 -1.83284 D31 0.03962 -0.00041 0.00000 -0.00268 -0.00250 0.03713 D32 2.35699 -0.00053 0.00000 -0.00488 -0.00515 2.35184 D33 0.31683 -0.00076 0.00000 -0.00492 -0.00480 0.31203 D34 2.18518 -0.00047 0.00000 -0.00338 -0.00318 2.18200 D35 -1.78064 -0.00059 0.00000 -0.00558 -0.00583 -1.78647 D36 2.27982 -0.00064 0.00000 -0.00191 -0.00193 2.27789 D37 -2.13501 -0.00036 0.00000 -0.00038 -0.00031 -2.13533 D38 0.18235 -0.00047 0.00000 -0.00258 -0.00296 0.17939 D39 -0.42936 -0.00107 0.00000 -0.00975 -0.00979 -0.43915 D40 -2.55316 -0.00151 0.00000 -0.01814 -0.01815 -2.57131 D41 1.72044 -0.00173 0.00000 -0.01854 -0.01855 1.70189 D42 3.05457 -0.00070 0.00000 -0.01608 -0.01615 3.03841 D43 0.93077 -0.00114 0.00000 -0.02448 -0.02451 0.90626 D44 -1.07881 -0.00136 0.00000 -0.02488 -0.02492 -1.10373 D45 0.21797 -0.00077 0.00000 -0.00802 -0.00828 0.20970 D46 2.30961 -0.00070 0.00000 -0.00634 -0.00651 2.30310 D47 -0.01700 0.00034 0.00000 0.00251 0.00250 -0.01450 D48 2.13045 0.00063 0.00000 0.00516 0.00503 2.13548 D49 -2.14358 0.00059 0.00000 0.00844 0.00845 -2.13513 D50 1.03705 0.00130 0.00000 0.02150 0.02119 1.05824 D51 2.11600 -0.00026 0.00000 -0.00825 -0.00829 2.10772 D52 -2.01973 0.00002 0.00000 -0.00560 -0.00576 -2.02549 D53 -0.01058 -0.00001 0.00000 -0.00232 -0.00234 -0.01292 D54 -3.11313 0.00070 0.00000 0.01074 0.01040 -3.10273 D55 -2.16268 -0.00036 0.00000 -0.00327 -0.00312 -2.16579 D56 -0.01523 -0.00007 0.00000 -0.00062 -0.00059 -0.01582 D57 1.99392 -0.00011 0.00000 0.00266 0.00283 1.99676 D58 -1.10863 0.00060 0.00000 0.01572 0.01557 -1.09305 D59 -1.13438 -0.00079 0.00000 -0.01493 -0.01464 -1.14902 D60 1.01307 -0.00051 0.00000 -0.01228 -0.01211 1.00095 D61 3.02222 -0.00054 0.00000 -0.00900 -0.00869 3.01353 D62 -0.08033 0.00017 0.00000 0.00406 0.00405 -0.07628 D63 0.86293 0.00226 0.00000 0.03350 0.03311 0.89604 D64 -2.44084 0.00113 0.00000 0.01825 0.01780 -2.42304 D65 2.59745 0.00338 0.00000 0.05710 0.05720 2.65465 D66 -0.69971 -0.00158 0.00000 -0.03468 -0.03421 -0.73391 D67 -2.48715 -0.00246 0.00000 -0.04504 -0.04496 -2.53211 D68 2.50444 -0.00034 0.00000 -0.01248 -0.01208 2.49236 D69 -3.12920 0.00007 0.00000 0.00120 0.00124 -3.12796 D70 -0.01468 0.00017 0.00000 0.00647 0.00651 -0.00818 D71 -1.55014 -0.00024 0.00000 -0.00258 -0.00273 -1.55287 D72 -3.10704 0.00007 0.00000 -0.00065 -0.00066 -3.10770 D73 0.14596 0.00160 0.00000 0.03766 0.03787 0.18383 D74 1.62562 -0.00036 0.00000 -0.00918 -0.00935 1.61627 D75 0.06872 -0.00004 0.00000 -0.00725 -0.00728 0.06144 D76 -2.96147 0.00149 0.00000 0.03106 0.03125 -2.93022 D77 -0.04262 -0.00022 0.00000 -0.00311 -0.00316 -0.04578 D78 3.09823 -0.00029 0.00000 -0.00666 -0.00676 3.09147 D79 -1.49419 0.00016 0.00000 0.00726 0.00764 -1.48655 D80 2.02911 0.00085 0.00000 0.03357 0.03350 2.06261 D81 -0.09053 -0.00011 0.00000 0.00489 0.00489 -0.08564 D82 -2.85042 0.00058 0.00000 0.03121 0.03075 -2.81967 D83 2.92441 -0.00180 0.00000 -0.03733 -0.03700 2.88742 D84 0.16453 -0.00111 0.00000 -0.01102 -0.01114 0.15339 D85 -0.11167 0.00059 0.00000 0.00588 0.00585 -0.10581 D86 -0.75310 0.00196 0.00000 0.02858 0.02773 -0.72538 D87 -1.59958 -0.00017 0.00000 -0.01348 -0.01356 -1.61314 D88 -2.24102 0.00120 0.00000 0.00921 0.00831 -2.23270 D89 1.68366 0.00172 0.00000 0.03409 0.03377 1.71743 D90 1.04223 0.00309 0.00000 0.05678 0.05564 1.09787 D91 0.08513 0.00020 0.00000 -0.00125 -0.00122 0.08390 D92 2.90416 -0.00107 0.00000 -0.03042 -0.03071 2.87345 D93 -3.05554 0.00029 0.00000 0.00317 0.00329 -3.05226 D94 -0.23651 -0.00097 0.00000 -0.02600 -0.02620 -0.26271 D95 -1.80334 -0.00090 0.00000 -0.02946 -0.02911 -1.83245 D96 -1.20550 -0.00238 0.00000 -0.04965 -0.04879 -1.25429 D97 1.75865 0.00012 0.00000 0.00133 0.00136 1.76001 D98 2.35649 -0.00135 0.00000 -0.01886 -0.01832 2.33818 Item Value Threshold Converged? Maximum Force 0.012652 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.127246 0.001800 NO RMS Displacement 0.017890 0.001200 NO Predicted change in Energy=-9.016892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054242 -0.046548 -0.073136 2 1 0 0.095230 -0.099394 1.030326 3 6 0 1.173002 0.449544 -0.756100 4 1 0 2.110149 0.651739 -0.217168 5 6 0 1.145944 0.401510 -2.146928 6 1 0 2.079218 0.447531 -2.728558 7 6 0 -0.023699 0.005290 -2.789749 8 1 0 -0.022587 -0.087407 -3.890021 9 6 0 -1.320638 0.093401 -0.634343 10 6 0 -1.362978 0.111201 -2.155795 11 1 0 -1.772041 1.037244 -0.221208 12 1 0 -1.980967 -0.742592 -0.275391 13 1 0 -2.028535 -0.725457 -2.504491 14 1 0 -1.848653 1.058906 -2.520357 15 8 0 2.357835 -2.246486 -3.538187 16 6 0 1.763378 -2.186935 -2.472978 17 8 0 2.540320 -2.393068 -1.315631 18 6 0 0.348386 -1.968749 -2.076317 19 6 0 1.685891 -2.305098 -0.201504 20 6 0 0.305125 -1.965746 -0.663481 21 1 0 -0.455095 -1.982489 -2.808539 22 8 0 2.192404 -2.514716 0.888788 23 1 0 -0.531251 -2.102655 0.019330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105487 0.000000 3 C 1.401489 2.157370 0.000000 4 H 2.176029 2.486029 1.099807 0.000000 5 C 2.386039 3.383763 1.391920 2.171699 0.000000 6 H 3.375782 4.285387 2.170673 2.519868 1.100641 7 C 2.718225 3.823359 2.401079 3.404317 1.392219 8 H 3.817877 4.921772 3.396941 4.311003 2.154734 9 C 1.491588 2.193849 2.521884 3.500867 2.909789 10 C 2.524058 3.510284 2.916302 4.014109 2.525678 11 H 2.128812 2.518925 3.050373 3.901285 3.553476 12 H 2.160431 2.535586 3.405846 4.322589 3.819580 13 H 3.272669 4.171003 3.832405 4.925161 3.387510 14 H 3.291190 4.210427 3.551665 4.598106 3.088565 15 O 4.706681 5.531790 4.051224 4.414774 3.227408 16 C 3.641653 4.406096 3.201130 3.642389 2.680966 17 O 3.637379 4.091811 3.203604 3.265351 3.231873 18 C 2.791793 3.634530 2.875953 3.664314 2.501842 19 C 2.789230 2.985421 2.856342 2.987160 3.376677 20 C 2.023553 2.529092 2.568154 3.210690 2.917446 21 H 3.389649 4.311124 3.574631 4.498315 2.946949 22 O 3.404245 3.201868 3.540012 3.355048 4.337629 23 H 2.139843 2.329731 3.165358 3.823560 3.711671 6 7 8 9 10 6 H 0.000000 7 C 2.149786 0.000000 8 H 2.460232 1.104171 0.000000 9 C 4.008761 2.517059 3.509568 0.000000 10 C 3.505694 1.485524 2.200825 1.522146 0.000000 11 H 4.633223 3.273993 4.217300 1.124849 2.183465 12 H 4.890759 3.272953 4.162940 1.124174 2.155642 13 H 4.277819 2.152842 2.520045 2.160810 1.124522 14 H 3.980616 2.124415 2.554317 2.183586 1.125580 15 O 2.826809 3.361897 3.232926 5.238181 4.616724 16 C 2.665611 2.846021 3.099306 4.253429 3.893088 17 O 3.205929 3.807799 4.302563 4.642594 4.713064 18 C 3.042960 2.131727 2.639430 3.019502 2.694675 19 C 3.757349 3.867764 4.630573 3.870318 4.353545 20 C 3.638111 2.917896 3.747814 2.623745 3.053404 21 H 3.511999 2.034139 2.224411 3.128196 2.373576 22 O 4.676848 4.979275 5.799572 4.632890 5.367092 23 H 4.568247 3.548516 4.427526 2.423445 3.213114 11 12 13 14 15 11 H 0.000000 12 H 1.792876 0.000000 13 H 2.895908 2.229673 0.000000 14 H 2.300527 2.881453 1.793477 0.000000 15 O 6.232263 5.633182 4.756290 5.445745 0.000000 16 C 5.288193 4.575547 4.063928 4.856387 1.221309 17 O 5.617940 4.924246 5.006870 5.712318 2.234848 18 C 4.119907 3.189464 2.716406 3.767074 2.500417 19 C 4.809255 3.986569 4.647147 5.402463 3.404174 20 C 3.678066 2.621628 3.220807 4.151537 3.543496 21 H 4.188963 3.206628 2.036734 3.357847 2.917988 22 O 5.437402 4.681107 5.703693 6.381473 4.438178 23 H 3.384728 2.009554 3.241636 4.263922 4.585132 16 17 18 19 20 16 C 0.000000 17 O 1.409107 0.000000 18 C 1.485647 2.358657 0.000000 19 C 2.275864 1.406792 2.327439 0.000000 20 C 2.334460 2.367277 1.413501 1.495025 0.000000 21 H 2.253003 3.371922 1.087161 3.388883 2.275848 22 O 3.404846 2.235018 3.534166 1.220341 2.504543 23 H 3.388808 3.361697 2.276714 2.237291 1.088348 21 22 23 21 H 0.000000 22 O 4.578509 0.000000 23 H 2.831445 2.888607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152403 -1.370435 0.426239 2 1 0 -1.002037 -2.463346 0.497205 3 6 0 -0.682900 -0.566241 1.473622 4 1 0 -0.065150 -0.998771 2.274170 5 6 0 -0.779228 0.813025 1.313044 6 1 0 -0.149091 1.492734 1.906622 7 6 0 -1.454307 1.322058 0.206957 8 1 0 -1.477905 2.415181 0.052955 9 6 0 -2.325169 -0.960432 -0.399202 10 6 0 -2.485951 0.547563 -0.529692 11 1 0 -3.248572 -1.412395 0.057243 12 1 0 -2.252164 -1.395601 -1.433157 13 1 0 -2.470981 0.815277 -1.621779 14 1 0 -3.497670 0.865006 -0.152087 15 8 0 1.752338 2.305931 -0.020586 16 6 0 1.346655 1.183085 -0.277948 17 8 0 2.156803 0.115131 0.156467 18 6 0 0.166471 0.637181 -0.996489 19 6 0 1.540036 -1.084288 -0.243605 20 6 0 0.240691 -0.771949 -0.913862 21 1 0 -0.487867 1.277871 -1.582389 22 8 0 2.143032 -2.114923 0.008230 23 1 0 -0.249310 -1.542474 -1.506053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906341 0.8783204 0.6541729 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6990665064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.328694544125E-01 A.U. after 14 cycles Convg = 0.5721D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004712232 0.012768284 0.002860742 2 1 0.000702594 -0.002604871 0.000034359 3 6 -0.001228748 0.000867562 0.001714484 4 1 -0.000343723 0.001721134 0.000061266 5 6 0.001532241 0.008660582 -0.002118464 6 1 0.001336272 0.006935578 -0.000258257 7 6 0.004765634 0.011204334 -0.000553372 8 1 0.000354996 -0.002434504 -0.000170849 9 6 -0.004146971 0.005224148 -0.002419732 10 6 -0.003839411 0.007686149 0.002457986 11 1 0.000833755 0.001228128 -0.001453697 12 1 -0.000229521 0.000877217 0.002284659 13 1 -0.000162695 0.000695928 -0.001978468 14 1 0.000615018 0.000966456 0.001345215 15 8 0.000307534 0.000576194 -0.000129789 16 6 -0.000943564 -0.008460373 -0.000100529 17 8 -0.000328084 -0.000500848 -0.000031767 18 6 0.000038433 0.000193753 0.000916951 19 6 -0.000236339 -0.000100629 -0.000070842 20 6 0.005754893 -0.001434686 -0.000589107 21 1 -0.004255134 -0.025550971 0.000001762 22 8 0.000137916 0.000369838 0.000009035 23 1 -0.005377329 -0.018888403 -0.001811586 ------------------------------------------------------------------- Cartesian Forces: Max 0.025550971 RMS 0.005126467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010522950 RMS 0.001845844 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04434 0.00057 0.00080 0.00942 0.01179 Eigenvalues --- 0.01254 0.01387 0.01667 0.01740 0.01863 Eigenvalues --- 0.01947 0.02284 0.02550 0.02562 0.03153 Eigenvalues --- 0.03400 0.03751 0.03892 0.04091 0.04377 Eigenvalues --- 0.05304 0.05361 0.05786 0.06310 0.06519 Eigenvalues --- 0.06932 0.07310 0.07443 0.07594 0.07754 Eigenvalues --- 0.09196 0.10874 0.11475 0.12246 0.13703 Eigenvalues --- 0.15019 0.16429 0.17423 0.18215 0.22922 Eigenvalues --- 0.26468 0.28891 0.30559 0.31122 0.31296 Eigenvalues --- 0.31511 0.34168 0.34670 0.35174 0.35481 Eigenvalues --- 0.37142 0.37400 0.38021 0.38757 0.39897 Eigenvalues --- 0.40842 0.42923 0.52879 0.61713 0.66515 Eigenvalues --- 0.74028 1.19201 1.20416 Eigenvectors required to have negative eigenvalues: R13 R4 D4 A5 D10 1 -0.22143 -0.20483 -0.20381 0.20348 0.19202 D83 D17 D22 A17 D39 1 -0.17354 0.17066 0.16875 0.16743 -0.16397 RFO step: Lambda0=1.571021051D-03 Lambda=-1.56095358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02197006 RMS(Int)= 0.00072572 Iteration 2 RMS(Cart)= 0.00064452 RMS(Int)= 0.00045912 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00045912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08907 0.00018 0.00000 -0.00014 -0.00014 2.08892 R2 2.64843 0.00031 0.00000 0.00246 0.00250 2.65093 R3 2.81869 0.00140 0.00000 0.00551 0.00520 2.82389 R4 4.04372 0.01052 0.00000 0.11289 0.11333 4.15705 R5 2.07833 0.00005 0.00000 -0.00075 -0.00075 2.07758 R6 2.63035 0.00287 0.00000 -0.00397 -0.00384 2.62650 R7 2.07991 0.00008 0.00000 -0.00052 -0.00037 2.07954 R8 2.63091 -0.00015 0.00000 0.00371 0.00331 2.63422 R9 4.72780 0.00848 0.00000 0.06815 0.06846 4.79625 R10 5.03728 0.00771 0.00000 0.10887 0.10815 5.14543 R11 2.08658 0.00037 0.00000 0.00156 0.00156 2.08814 R12 2.80723 0.00147 0.00000 0.00551 0.00451 2.81175 R13 3.84396 0.01051 0.00000 0.12310 0.12380 3.96776 R14 2.87644 0.00009 0.00000 -0.00082 -0.00052 2.87592 R15 2.12566 0.00016 0.00000 0.00027 0.00027 2.12592 R16 2.12438 0.00021 0.00000 0.00021 0.00021 2.12459 R17 4.57965 0.00847 0.00000 0.08163 0.08193 4.66158 R18 2.12504 0.00019 0.00000 -0.00030 -0.00030 2.12474 R19 2.12704 0.00011 0.00000 -0.00076 -0.00076 2.12628 R20 4.48541 0.00946 0.00000 0.11352 0.11363 4.59904 R21 2.30794 0.00023 0.00000 -0.00008 -0.00008 2.30786 R22 2.66283 -0.00017 0.00000 -0.00240 -0.00234 2.66049 R23 2.80747 0.00048 0.00000 0.00300 0.00311 2.81058 R24 2.65845 -0.00017 0.00000 0.00083 0.00077 2.65922 R25 2.67113 -0.00224 0.00000 0.00327 0.00285 2.67398 R26 2.05444 0.00148 0.00000 0.00149 0.00174 2.05618 R27 2.82519 -0.00023 0.00000 -0.00335 -0.00346 2.82173 R28 2.30611 0.00000 0.00000 0.00028 0.00028 2.30639 R29 2.05668 0.00226 0.00000 -0.00186 -0.00212 2.05456 A1 2.06434 0.00027 0.00000 0.00072 0.00083 2.06517 A2 1.99788 0.00043 0.00000 0.00161 0.00174 1.99962 A3 1.49179 0.00075 0.00000 -0.00320 -0.00320 1.48859 A4 2.11676 -0.00051 0.00000 -0.00534 -0.00562 2.11114 A5 2.18903 -0.00071 0.00000 0.01367 0.01385 2.20288 A6 2.10190 0.00047 0.00000 0.00368 0.00387 2.10577 A7 2.04789 -0.00041 0.00000 -0.00695 -0.00740 2.04049 A8 2.10895 -0.00009 0.00000 0.00283 0.00306 2.11201 A9 2.10610 -0.00001 0.00000 0.00239 0.00216 2.10826 A10 2.08004 0.00032 0.00000 -0.00338 -0.00367 2.07637 A11 1.58149 0.00051 0.00000 0.01118 0.01122 1.59271 A12 2.07177 -0.00032 0.00000 -0.00114 -0.00070 2.07107 A13 1.90164 -0.00064 0.00000 0.01840 0.01865 1.92029 A14 1.01876 0.00010 0.00000 -0.04040 -0.04099 0.97778 A15 2.07503 0.00025 0.00000 -0.00438 -0.00435 2.07069 A16 2.14134 -0.00044 0.00000 -0.00670 -0.00711 2.13423 A17 2.04941 0.00043 0.00000 0.04820 0.04791 2.09732 A18 2.01766 0.00016 0.00000 -0.00150 -0.00198 2.01568 A19 1.47964 -0.00053 0.00000 -0.01921 -0.01861 1.46103 A20 1.98539 0.00056 0.00000 -0.00358 -0.00384 1.98155 A21 1.88645 -0.00062 0.00000 -0.00142 -0.00150 1.88495 A22 1.92999 0.00017 0.00000 0.00134 0.00125 1.93125 A23 1.92425 -0.00034 0.00000 0.00036 0.00057 1.92482 A24 1.88758 0.00008 0.00000 0.00246 0.00263 1.89022 A25 1.86425 -0.00138 0.00000 -0.02616 -0.02636 1.83789 A26 1.84522 0.00012 0.00000 0.00118 0.00124 1.84646 A27 2.48488 0.00164 0.00000 0.02453 0.02453 2.50941 A28 0.96591 -0.00009 0.00000 -0.00308 -0.00268 0.96322 A29 1.98302 0.00004 0.00000 -0.00844 -0.00870 1.97432 A30 1.92646 0.00008 0.00000 0.00187 0.00181 1.92828 A31 1.88685 -0.00003 0.00000 0.00346 0.00350 1.89035 A32 1.89410 0.00031 0.00000 0.00156 0.00167 1.89577 A33 1.92366 -0.00047 0.00000 0.00080 0.00102 1.92469 A34 1.82753 -0.00032 0.00000 0.00343 0.00285 1.83038 A35 1.84484 0.00007 0.00000 0.00145 0.00140 1.84623 A36 1.02959 -0.00060 0.00000 -0.01608 -0.01585 1.01374 A37 2.52987 0.00073 0.00000 -0.00527 -0.00502 2.52485 A38 2.02734 0.00000 0.00000 0.00149 0.00143 2.02878 A39 2.35127 0.00025 0.00000 -0.00218 -0.00224 2.34904 A40 1.90428 -0.00025 0.00000 0.00068 0.00079 1.90507 A41 1.88224 -0.00018 0.00000 0.00096 0.00090 1.88314 A42 1.39791 0.00033 0.00000 0.00064 0.00007 1.39798 A43 1.60676 -0.00015 0.00000 -0.00134 -0.00121 1.60555 A44 1.80140 0.00081 0.00000 0.07534 0.07611 1.87751 A45 1.87165 0.00012 0.00000 -0.00256 -0.00286 1.86878 A46 2.12026 -0.00016 0.00000 0.00401 0.00270 2.12297 A47 2.27918 -0.00014 0.00000 -0.01549 -0.01801 2.26117 A48 1.90754 -0.00017 0.00000 -0.00020 -0.00040 1.90714 A49 2.03167 0.00001 0.00000 -0.00125 -0.00116 2.03052 A50 2.34397 0.00016 0.00000 0.00144 0.00154 2.34550 A51 1.85471 0.00048 0.00000 0.00195 0.00235 1.85706 A52 2.27883 -0.00156 0.00000 -0.01513 -0.01599 2.26284 A53 2.07982 0.00099 0.00000 0.00444 0.00470 2.08453 A54 1.39457 -0.00118 0.00000 -0.08103 -0.08093 1.31365 A55 1.65722 -0.00119 0.00000 -0.06474 -0.06530 1.59192 A56 1.20440 0.00059 0.00000 -0.02546 -0.02577 1.17863 A57 1.53789 0.00009 0.00000 -0.02381 -0.02429 1.51360 D1 0.14042 -0.00082 0.00000 -0.01956 -0.01941 0.12101 D2 3.04821 -0.00097 0.00000 -0.02133 -0.02123 3.02698 D3 2.78120 -0.00028 0.00000 -0.02581 -0.02564 2.75557 D4 -0.59419 -0.00043 0.00000 -0.02757 -0.02745 -0.62165 D5 -1.70651 -0.00161 0.00000 -0.02598 -0.02614 -1.73266 D6 1.20128 -0.00176 0.00000 -0.02775 -0.02796 1.17331 D7 -3.10308 0.00082 0.00000 0.02932 0.02939 -3.07369 D8 1.03702 0.00133 0.00000 0.03230 0.03232 1.06934 D9 -0.97510 0.00145 0.00000 0.03097 0.03102 -0.94408 D10 0.52166 0.00033 0.00000 0.03549 0.03554 0.55720 D11 -1.62143 0.00084 0.00000 0.03847 0.03847 -1.58295 D12 2.64964 0.00096 0.00000 0.03714 0.03717 2.68681 D13 -2.23740 0.00066 0.00000 0.01164 0.01175 -2.22565 D14 -0.11170 0.00135 0.00000 0.01479 0.01516 -0.09654 D15 -2.78111 0.00038 0.00000 -0.00875 -0.00879 -2.78990 D16 0.11775 0.00029 0.00000 -0.01896 -0.01910 0.09866 D17 -0.81615 -0.00006 0.00000 0.02101 0.02146 -0.79469 D18 0.12568 0.00031 0.00000 -0.01041 -0.01051 0.11517 D19 3.02455 0.00022 0.00000 -0.02063 -0.02081 3.00373 D20 2.09064 -0.00013 0.00000 0.01935 0.01974 2.11038 D21 -3.08058 0.00024 0.00000 0.01509 0.01538 -3.06520 D22 0.40749 0.00028 0.00000 0.05828 0.05857 0.46606 D23 -1.33978 -0.00002 0.00000 0.01868 0.01934 -1.32044 D24 -0.17691 0.00019 0.00000 0.00558 0.00570 -0.17121 D25 -2.97204 0.00023 0.00000 0.04877 0.04890 -2.92314 D26 1.56388 -0.00007 0.00000 0.00917 0.00967 1.57355 D27 -1.84558 0.00077 0.00000 0.00131 0.00120 -1.84437 D28 1.64249 0.00081 0.00000 0.04450 0.04440 1.68688 D29 -0.10478 0.00052 0.00000 0.00490 0.00517 -0.09962 D30 -1.83284 -0.00071 0.00000 -0.00070 -0.00069 -1.83353 D31 0.03713 -0.00057 0.00000 -0.00307 -0.00339 0.03374 D32 2.35184 -0.00055 0.00000 -0.00002 -0.00034 2.35150 D33 0.31203 -0.00066 0.00000 0.01087 0.01122 0.32325 D34 2.18200 -0.00053 0.00000 0.00849 0.00852 2.19052 D35 -1.78647 -0.00051 0.00000 0.01155 0.01157 -1.77490 D36 2.27789 -0.00069 0.00000 -0.00478 -0.00481 2.27308 D37 -2.13533 -0.00056 0.00000 -0.00715 -0.00751 -2.14283 D38 0.17939 -0.00054 0.00000 -0.00410 -0.00446 0.17493 D39 -0.43915 -0.00055 0.00000 -0.04658 -0.04668 -0.48584 D40 -2.57131 -0.00104 0.00000 -0.04400 -0.04402 -2.61532 D41 1.70189 -0.00115 0.00000 -0.04869 -0.04865 1.65324 D42 3.03841 -0.00053 0.00000 -0.00422 -0.00436 3.03406 D43 0.90626 -0.00103 0.00000 -0.00164 -0.00169 0.90457 D44 -1.10373 -0.00113 0.00000 -0.00633 -0.00632 -1.11005 D45 0.20970 -0.00077 0.00000 -0.00922 -0.00945 0.20025 D46 2.30310 -0.00068 0.00000 -0.01540 -0.01569 2.28741 D47 -0.01450 0.00025 0.00000 0.00121 0.00124 -0.01325 D48 2.13548 0.00061 0.00000 -0.00101 -0.00115 2.13433 D49 -2.13513 0.00061 0.00000 0.00204 0.00203 -2.13310 D50 1.05824 0.00129 0.00000 0.01505 0.01480 1.07304 D51 2.10772 -0.00041 0.00000 -0.00288 -0.00298 2.10474 D52 -2.02549 -0.00004 0.00000 -0.00511 -0.00537 -2.03086 D53 -0.01292 -0.00005 0.00000 -0.00205 -0.00219 -0.01510 D54 -3.10273 0.00063 0.00000 0.01096 0.01058 -3.09215 D55 -2.16579 -0.00040 0.00000 0.00010 0.00030 -2.16550 D56 -0.01582 -0.00004 0.00000 -0.00212 -0.00209 -0.01791 D57 1.99676 -0.00004 0.00000 0.00093 0.00109 1.99784 D58 -1.09305 0.00064 0.00000 0.01394 0.01385 -1.07920 D59 -1.14902 -0.00076 0.00000 -0.00799 -0.00770 -1.15672 D60 1.00095 -0.00040 0.00000 -0.01021 -0.01009 0.99087 D61 3.01353 -0.00040 0.00000 -0.00716 -0.00691 3.00662 D62 -0.07628 0.00028 0.00000 0.00585 0.00586 -0.07042 D63 0.89604 0.00141 0.00000 0.03125 0.03050 0.92654 D64 -2.42304 0.00045 0.00000 0.01764 0.01701 -2.40603 D65 2.65465 0.00238 0.00000 0.05063 0.05044 2.70509 D66 -0.73391 -0.00144 0.00000 -0.04923 -0.04859 -0.78250 D67 -2.53211 -0.00191 0.00000 -0.04706 -0.04688 -2.57899 D68 2.49236 -0.00023 0.00000 -0.02858 -0.02846 2.46389 D69 -3.12796 0.00000 0.00000 0.00628 0.00650 -3.12145 D70 -0.00818 0.00006 0.00000 0.00586 0.00596 -0.00221 D71 -1.55287 -0.00008 0.00000 -0.01108 -0.01125 -1.56412 D72 -3.10770 0.00000 0.00000 -0.01032 -0.01050 -3.11820 D73 0.18383 0.00108 0.00000 0.07752 0.07806 0.26188 D74 1.61627 -0.00015 0.00000 -0.01062 -0.01065 1.60562 D75 0.06144 -0.00007 0.00000 -0.00986 -0.00990 0.05154 D76 -2.93022 0.00102 0.00000 0.07798 0.07866 -2.85156 D77 -0.04578 0.00002 0.00000 -0.00005 -0.00016 -0.04594 D78 3.09147 0.00001 0.00000 -0.00265 -0.00272 3.08875 D79 -1.48655 -0.00025 0.00000 0.00904 0.00956 -1.47699 D80 2.06261 -0.00035 0.00000 0.03122 0.03121 2.09382 D81 -0.08564 0.00005 0.00000 0.00934 0.00931 -0.07633 D82 -2.81967 -0.00005 0.00000 0.03152 0.03096 -2.78871 D83 2.88742 -0.00117 0.00000 -0.08692 -0.08608 2.80134 D84 0.15339 -0.00126 0.00000 -0.06473 -0.06442 0.08896 D85 -0.10581 0.00058 0.00000 0.00676 0.00658 -0.09924 D86 -0.72538 0.00189 0.00000 0.03096 0.02916 -0.69622 D87 -1.61314 -0.00027 0.00000 -0.03989 -0.04016 -1.65330 D88 -2.23270 0.00105 0.00000 -0.01569 -0.01757 -2.25028 D89 1.71743 0.00108 0.00000 0.06893 0.06812 1.78556 D90 1.09787 0.00239 0.00000 0.09313 0.09071 1.18858 D91 0.08390 -0.00002 0.00000 -0.00599 -0.00590 0.07801 D92 2.87345 -0.00063 0.00000 -0.03053 -0.03062 2.84283 D93 -3.05226 -0.00001 0.00000 -0.00273 -0.00267 -3.05493 D94 -0.26271 -0.00062 0.00000 -0.02727 -0.02739 -0.29010 D95 -1.83245 -0.00055 0.00000 -0.02371 -0.02307 -1.85552 D96 -1.25429 -0.00157 0.00000 -0.03676 -0.03577 -1.29006 D97 1.76001 -0.00046 0.00000 0.00209 0.00225 1.76226 D98 2.33818 -0.00148 0.00000 -0.01095 -0.01045 2.32772 Item Value Threshold Converged? Maximum Force 0.010523 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.151093 0.001800 NO RMS Displacement 0.022158 0.001200 NO Predicted change in Energy=-6.893668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061734 -0.038744 -0.071324 2 1 0 0.104469 -0.111038 1.030892 3 6 0 1.174519 0.482773 -0.747795 4 1 0 2.105805 0.704523 -0.207210 5 6 0 1.147621 0.431038 -2.136458 6 1 0 2.077085 0.503978 -2.721061 7 6 0 -0.009469 -0.014982 -2.773138 8 1 0 -0.000594 -0.123737 -3.872735 9 6 0 -1.315987 0.106523 -0.631527 10 6 0 -1.356173 0.109642 -2.152862 11 1 0 -1.756723 1.059596 -0.227788 12 1 0 -1.983270 -0.719623 -0.262428 13 1 0 -2.026188 -0.725541 -2.495996 14 1 0 -1.831955 1.057598 -2.528416 15 8 0 2.350080 -2.249354 -3.546994 16 6 0 1.756358 -2.189273 -2.481451 17 8 0 2.532437 -2.390766 -1.324213 18 6 0 0.338601 -1.974127 -2.086841 19 6 0 1.676379 -2.311240 -0.210190 20 6 0 0.295206 -1.982234 -0.672520 21 1 0 -0.473566 -2.062444 -2.805525 22 8 0 2.184521 -2.521691 0.879348 23 1 0 -0.546207 -2.151852 -0.005203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105411 0.000000 3 C 1.402813 2.159016 0.000000 4 H 2.179251 2.490659 1.099409 0.000000 5 C 2.380047 3.378479 1.389886 2.171384 0.000000 6 H 3.373024 4.283294 2.169989 2.522001 1.100447 7 C 2.702856 3.806948 2.398249 3.402360 1.393969 8 H 3.802872 4.904769 3.393228 4.308017 2.154259 9 C 1.494338 2.197422 2.521449 3.499473 2.905080 10 C 2.522950 3.509767 2.918534 4.015561 2.524390 11 H 2.130169 2.533515 3.032378 3.878869 3.531759 12 H 2.163830 2.530159 3.413645 4.330332 3.826028 13 H 3.272636 4.166083 3.841972 4.935280 3.397058 14 H 3.290186 4.217123 3.541175 4.584606 3.069867 15 O 4.712070 5.529214 4.084357 4.465335 3.258837 16 C 3.647634 4.402766 3.237889 3.697072 2.712122 17 O 3.634021 4.079057 3.230081 3.318211 3.246542 18 C 2.807965 3.639529 2.920301 3.719030 2.538069 19 C 2.791165 2.975244 2.889186 3.046185 3.392666 20 C 2.047706 2.537591 2.618228 3.273140 2.948492 21 H 3.443511 4.342834 3.664501 4.589172 3.048499 22 O 3.402209 3.187605 3.562935 3.405181 4.346131 23 H 2.199816 2.379452 3.233201 3.902928 3.752682 6 7 8 9 10 6 H 0.000000 7 C 2.150753 0.000000 8 H 2.457057 1.104998 0.000000 9 C 4.004630 2.511623 3.505526 0.000000 10 C 3.502229 1.487913 2.202277 1.521869 0.000000 11 H 4.606865 3.269009 4.215436 1.124990 2.183749 12 H 4.901894 3.270486 4.161779 1.124285 2.157469 13 H 4.289431 2.156121 2.522024 2.161703 1.124363 14 H 3.952746 2.128796 2.560591 2.183794 1.125180 15 O 2.887478 3.340470 3.185910 5.243105 4.609206 16 C 2.722843 2.816161 3.047784 4.258192 3.883404 17 O 3.246239 3.768954 4.248604 4.639681 4.696806 18 C 3.092825 2.104852 2.593919 3.030627 2.686765 19 C 3.793480 3.831916 4.583847 3.870059 4.339472 20 C 3.681421 2.894045 3.712531 2.638281 3.048673 21 H 3.619320 2.099651 2.263012 3.184393 2.433705 22 O 4.704164 4.943463 5.753886 4.630746 5.353010 23 H 4.616382 3.537763 4.400995 2.466800 3.222242 11 12 13 14 15 11 H 0.000000 12 H 1.793918 0.000000 13 H 2.898981 2.233989 0.000000 14 H 2.301859 2.883767 1.793979 0.000000 15 O 6.231542 5.648573 4.751665 5.427969 0.000000 16 C 5.289223 4.590072 4.055906 4.839459 1.221268 17 O 5.612846 4.930692 4.992706 5.691154 2.234728 18 C 4.129156 3.208325 2.705291 3.754684 2.500769 19 C 4.811345 3.991116 4.631237 5.388103 3.404698 20 C 3.696069 2.637009 3.208303 4.148462 3.543510 21 H 4.247159 3.248034 2.072137 3.414187 2.925352 22 O 5.439189 4.682049 5.687633 6.368378 4.437801 23 H 3.439229 2.045140 3.229359 4.280225 4.576272 16 17 18 19 20 16 C 0.000000 17 O 1.407871 0.000000 18 C 1.487293 2.359684 0.000000 19 C 2.275940 1.407199 2.329188 0.000000 20 C 2.334537 2.365757 1.415009 1.493196 0.000000 21 H 2.256916 3.367215 1.088082 3.379338 2.268734 22 O 3.404232 2.234696 3.536315 1.220487 2.503761 23 H 3.381569 3.357814 2.268852 2.237702 1.087225 21 22 23 21 H 0.000000 22 O 4.566686 0.000000 23 H 2.802691 2.894146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168055 -1.361991 0.422075 2 1 0 -1.016195 -2.455588 0.476081 3 6 0 -0.719461 -0.574043 1.492488 4 1 0 -0.130390 -1.018579 2.307401 5 6 0 -0.796707 0.804661 1.334402 6 1 0 -0.184990 1.477900 1.953705 7 6 0 -1.414273 1.320112 0.195949 8 1 0 -1.408237 2.413945 0.039386 9 6 0 -2.334827 -0.937007 -0.409236 10 6 0 -2.466795 0.573096 -0.544356 11 1 0 -3.265594 -1.370232 0.050753 12 1 0 -2.268854 -1.379332 -1.440746 13 1 0 -2.443630 0.839187 -1.636533 14 1 0 -3.471609 0.911920 -0.168089 15 8 0 1.775094 2.293185 -0.003566 16 6 0 1.359622 1.175657 -0.268163 17 8 0 2.150685 0.097210 0.171463 18 6 0 0.179467 0.647386 -1.003149 19 6 0 1.528616 -1.093895 -0.246277 20 6 0 0.244932 -0.764426 -0.934201 21 1 0 -0.419508 1.282380 -1.652713 22 8 0 2.119921 -2.131187 0.006649 23 1 0 -0.231712 -1.512567 -1.562813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828164 0.8761933 0.6560083 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2657619737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.398829290334E-01 A.U. after 14 cycles Convg = 0.6899D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270746 0.005877872 0.003759106 2 1 0.000547980 -0.002481066 -0.000303693 3 6 -0.000605437 -0.001685766 -0.001867004 4 1 -0.000407286 0.001802888 0.000262667 5 6 0.004967525 0.006936718 0.001404061 6 1 0.001178181 0.006767963 -0.000299320 7 6 0.000571664 0.003966453 -0.002451543 8 1 0.000199322 -0.002113339 0.000253548 9 6 -0.002119866 0.004183630 -0.000962878 10 6 -0.002181294 0.006040786 0.002200210 11 1 0.000823790 0.000982038 -0.001456996 12 1 0.000463259 0.000883127 0.002204368 13 1 0.000318826 0.000620714 -0.001969798 14 1 0.000771622 0.000925431 0.001250494 15 8 0.000311084 0.000765494 0.000083255 16 6 -0.001209597 -0.007954171 -0.000878125 17 8 0.000164693 -0.000351582 -0.000110626 18 6 -0.000945940 0.006335151 -0.003957713 19 6 -0.000636730 -0.000396858 0.000471837 20 6 0.005651439 0.005279001 0.003442510 21 1 -0.003124493 -0.021547026 0.000331245 22 8 0.000162611 0.000551484 -0.000141865 23 1 -0.005172099 -0.015388942 -0.001263741 ------------------------------------------------------------------- Cartesian Forces: Max 0.021547026 RMS 0.004231253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007103236 RMS 0.001345586 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04693 0.00073 0.00336 0.00883 0.01147 Eigenvalues --- 0.01192 0.01354 0.01533 0.01742 0.01855 Eigenvalues --- 0.01899 0.02276 0.02504 0.02558 0.03115 Eigenvalues --- 0.03392 0.03742 0.03878 0.04067 0.04365 Eigenvalues --- 0.05286 0.05339 0.05772 0.06231 0.06496 Eigenvalues --- 0.06871 0.07269 0.07357 0.07505 0.07709 Eigenvalues --- 0.09161 0.10847 0.11295 0.12234 0.13583 Eigenvalues --- 0.14932 0.16370 0.17350 0.18206 0.22580 Eigenvalues --- 0.26310 0.28829 0.30433 0.31059 0.31291 Eigenvalues --- 0.31484 0.34112 0.34655 0.35130 0.35457 Eigenvalues --- 0.37125 0.37378 0.37995 0.38708 0.39797 Eigenvalues --- 0.40763 0.42837 0.52871 0.61303 0.66436 Eigenvalues --- 0.73931 1.19201 1.20414 Eigenvectors required to have negative eigenvalues: D4 A5 D10 R13 R4 1 -0.20238 0.19901 0.19385 -0.19111 -0.18600 D83 D22 A17 D17 D39 1 -0.18204 0.17779 0.16999 0.16869 -0.16791 RFO step: Lambda0=8.597364641D-06 Lambda=-1.17467424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.02040573 RMS(Int)= 0.00047277 Iteration 2 RMS(Cart)= 0.00045749 RMS(Int)= 0.00028176 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00028176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08892 -0.00012 0.00000 -0.00276 -0.00276 2.08616 R2 2.65093 0.00197 0.00000 -0.00665 -0.00661 2.64433 R3 2.82389 -0.00050 0.00000 -0.00883 -0.00888 2.81501 R4 4.15705 0.00510 0.00000 0.11017 0.11060 4.26765 R5 2.07758 0.00015 0.00000 0.00226 0.00226 2.07984 R6 2.62650 0.00092 0.00000 0.00655 0.00661 2.63312 R7 2.07954 0.00049 0.00000 -0.00265 -0.00260 2.07695 R8 2.63422 0.00301 0.00000 0.00038 -0.00004 2.63418 R9 4.79625 0.00495 0.00000 0.06978 0.06997 4.86623 R10 5.14543 0.00525 0.00000 0.12097 0.12075 5.26618 R11 2.08814 -0.00004 0.00000 -0.00214 -0.00214 2.08600 R12 2.81175 0.00032 0.00000 -0.00361 -0.00444 2.80731 R13 3.96776 0.00660 0.00000 0.13300 0.13310 4.10087 R14 2.87592 0.00062 0.00000 0.00021 0.00050 2.87641 R15 2.12592 -0.00001 0.00000 0.00082 0.00082 2.12675 R16 2.12459 -0.00020 0.00000 -0.00119 -0.00119 2.12340 R17 4.66158 0.00530 0.00000 0.08923 0.08917 4.75075 R18 2.12474 -0.00005 0.00000 -0.00152 -0.00152 2.12322 R19 2.12628 0.00004 0.00000 0.00058 0.00058 2.12686 R20 4.59904 0.00710 0.00000 0.12295 0.12327 4.72231 R21 2.30786 0.00004 0.00000 -0.00055 -0.00055 2.30731 R22 2.66049 0.00046 0.00000 0.00120 0.00129 2.66178 R23 2.81058 0.00028 0.00000 0.00170 0.00174 2.81231 R24 2.65922 0.00058 0.00000 0.00201 0.00203 2.66125 R25 2.67398 0.00186 0.00000 -0.00306 -0.00347 2.67051 R26 2.05618 0.00133 0.00000 0.00229 0.00255 2.05873 R27 2.82173 -0.00038 0.00000 -0.00439 -0.00446 2.81728 R28 2.30639 -0.00015 0.00000 0.00003 0.00003 2.30642 R29 2.05456 0.00331 0.00000 0.01287 0.01259 2.06714 A1 2.06517 0.00060 0.00000 0.01094 0.01095 2.07612 A2 1.99962 0.00073 0.00000 0.01386 0.01391 2.01353 A3 1.48859 0.00000 0.00000 0.00025 0.00027 1.48887 A4 2.11114 -0.00132 0.00000 -0.01481 -0.01504 2.09610 A5 2.20288 -0.00032 0.00000 -0.01697 -0.01688 2.18601 A6 2.10577 -0.00042 0.00000 -0.00221 -0.00231 2.10346 A7 2.04049 0.00116 0.00000 0.01633 0.01622 2.05670 A8 2.11201 -0.00062 0.00000 -0.00863 -0.00874 2.10327 A9 2.10826 0.00020 0.00000 -0.00138 -0.00151 2.10675 A10 2.07637 -0.00062 0.00000 -0.00835 -0.00852 2.06785 A11 1.59271 -0.00027 0.00000 -0.00354 -0.00348 1.58923 A12 2.07107 0.00040 0.00000 0.01146 0.01173 2.08280 A13 1.92029 0.00065 0.00000 0.02912 0.02934 1.94963 A14 0.97778 -0.00063 0.00000 -0.01955 -0.01997 0.95781 A15 2.07069 0.00059 0.00000 0.00750 0.00754 2.07823 A16 2.13423 -0.00142 0.00000 -0.01487 -0.01485 2.11937 A17 2.09732 0.00036 0.00000 0.02144 0.02144 2.11876 A18 2.01568 0.00068 0.00000 0.00272 0.00260 2.01828 A19 1.46103 -0.00040 0.00000 -0.01721 -0.01705 1.44398 A20 1.98155 0.00052 0.00000 0.00289 0.00282 1.98437 A21 1.88495 0.00005 0.00000 -0.00149 -0.00156 1.88339 A22 1.93125 -0.00054 0.00000 -0.00683 -0.00710 1.92415 A23 1.92482 -0.00060 0.00000 -0.00764 -0.00751 1.91731 A24 1.89022 0.00039 0.00000 0.00978 0.00993 1.90014 A25 1.83789 -0.00057 0.00000 -0.02692 -0.02700 1.81089 A26 1.84646 0.00015 0.00000 0.00311 0.00324 1.84970 A27 2.50941 0.00112 0.00000 0.03375 0.03372 2.54312 A28 0.96322 -0.00018 0.00000 -0.00123 -0.00060 0.96262 A29 1.97432 0.00101 0.00000 0.00654 0.00646 1.98077 A30 1.92828 -0.00055 0.00000 -0.00553 -0.00567 1.92260 A31 1.89035 -0.00014 0.00000 -0.00256 -0.00252 1.88783 A32 1.89577 0.00021 0.00000 0.00698 0.00699 1.90276 A33 1.92469 -0.00080 0.00000 -0.00961 -0.00943 1.91525 A34 1.83038 0.00024 0.00000 0.00473 0.00437 1.83475 A35 1.84623 0.00021 0.00000 0.00384 0.00385 1.85008 A36 1.01374 -0.00044 0.00000 -0.01465 -0.01433 0.99941 A37 2.52485 0.00051 0.00000 0.00381 0.00393 2.52878 A38 2.02878 -0.00009 0.00000 -0.00083 -0.00084 2.02794 A39 2.34904 0.00034 0.00000 0.00103 0.00102 2.35006 A40 1.90507 -0.00025 0.00000 -0.00001 -0.00002 1.90505 A41 1.88314 0.00049 0.00000 0.00045 0.00042 1.88356 A42 1.39798 -0.00030 0.00000 -0.00134 -0.00162 1.39636 A43 1.60555 -0.00067 0.00000 -0.00746 -0.00762 1.59793 A44 1.87751 0.00220 0.00000 0.05460 0.05511 1.93262 A45 1.86878 -0.00017 0.00000 -0.00279 -0.00289 1.86589 A46 2.12297 -0.00004 0.00000 -0.00462 -0.00499 2.11798 A47 2.26117 -0.00021 0.00000 -0.00675 -0.00796 2.25322 A48 1.90714 -0.00015 0.00000 -0.00287 -0.00302 1.90412 A49 2.03052 -0.00008 0.00000 -0.00094 -0.00086 2.02966 A50 2.34550 0.00023 0.00000 0.00380 0.00388 2.34938 A51 1.85706 0.00010 0.00000 0.00574 0.00600 1.86306 A52 2.26284 -0.00137 0.00000 -0.02555 -0.02626 2.23658 A53 2.08453 0.00087 0.00000 0.01165 0.01192 2.09645 A54 1.31365 -0.00183 0.00000 -0.05493 -0.05502 1.25863 A55 1.59192 -0.00230 0.00000 -0.05442 -0.05464 1.53728 A56 1.17863 -0.00089 0.00000 -0.01255 -0.01303 1.16561 A57 1.51360 -0.00127 0.00000 -0.01791 -0.01833 1.49527 D1 0.12101 -0.00094 0.00000 -0.04311 -0.04316 0.07786 D2 3.02698 -0.00047 0.00000 -0.01869 -0.01867 3.00831 D3 2.75557 -0.00067 0.00000 -0.01701 -0.01703 2.73854 D4 -0.62165 -0.00019 0.00000 0.00740 0.00746 -0.61419 D5 -1.73266 -0.00124 0.00000 -0.04039 -0.04037 -1.77303 D6 1.17331 -0.00076 0.00000 -0.01598 -0.01589 1.15743 D7 -3.07369 0.00070 0.00000 0.03002 0.03007 -3.04362 D8 1.06934 0.00109 0.00000 0.03894 0.03891 1.10825 D9 -0.94408 0.00118 0.00000 0.03974 0.03972 -0.90435 D10 0.55720 0.00045 0.00000 0.00524 0.00526 0.56247 D11 -1.58295 0.00084 0.00000 0.01416 0.01410 -1.56885 D12 2.68681 0.00092 0.00000 0.01496 0.01492 2.70173 D13 -2.22565 0.00065 0.00000 0.01770 0.01765 -2.20801 D14 -0.09654 0.00131 0.00000 0.02591 0.02589 -0.07065 D15 -2.78990 -0.00051 0.00000 -0.03699 -0.03704 -2.82694 D16 0.09866 -0.00055 0.00000 -0.02753 -0.02763 0.07103 D17 -0.79469 0.00015 0.00000 -0.00478 -0.00454 -0.79923 D18 0.11517 0.00000 0.00000 -0.01154 -0.01163 0.10354 D19 3.00373 -0.00004 0.00000 -0.00209 -0.00222 3.00151 D20 2.11038 0.00066 0.00000 0.02066 0.02087 2.13125 D21 -3.06520 0.00057 0.00000 0.02276 0.02269 -3.04251 D22 0.46606 0.00089 0.00000 0.03586 0.03573 0.50178 D23 -1.32044 0.00068 0.00000 0.01910 0.01935 -1.30109 D24 -0.17121 0.00051 0.00000 0.03021 0.03008 -0.14113 D25 -2.92314 0.00082 0.00000 0.04331 0.04312 -2.88002 D26 1.57355 0.00061 0.00000 0.02655 0.02674 1.60029 D27 -1.84437 0.00021 0.00000 0.00892 0.00874 -1.83563 D28 1.68688 0.00053 0.00000 0.02202 0.02178 1.70867 D29 -0.09962 0.00032 0.00000 0.00526 0.00541 -0.09421 D30 -1.83353 -0.00075 0.00000 -0.00814 -0.00806 -1.84159 D31 0.03374 -0.00080 0.00000 -0.00967 -0.00963 0.02411 D32 2.35150 -0.00059 0.00000 -0.00198 -0.00220 2.34931 D33 0.32325 -0.00048 0.00000 -0.00345 -0.00320 0.32005 D34 2.19052 -0.00053 0.00000 -0.00498 -0.00477 2.18575 D35 -1.77490 -0.00032 0.00000 0.00271 0.00266 -1.77224 D36 2.27308 -0.00045 0.00000 -0.00888 -0.00892 2.26416 D37 -2.14283 -0.00051 0.00000 -0.01041 -0.01050 -2.15333 D38 0.17493 -0.00030 0.00000 -0.00272 -0.00306 0.17187 D39 -0.48584 -0.00070 0.00000 -0.02046 -0.02057 -0.50641 D40 -2.61532 -0.00128 0.00000 -0.03006 -0.03003 -2.64535 D41 1.65324 -0.00115 0.00000 -0.03019 -0.03013 1.62310 D42 3.03406 -0.00039 0.00000 -0.00890 -0.00915 3.02491 D43 0.90457 -0.00097 0.00000 -0.01850 -0.01861 0.88596 D44 -1.11005 -0.00084 0.00000 -0.01863 -0.01871 -1.12876 D45 0.20025 -0.00056 0.00000 -0.00769 -0.00796 0.19229 D46 2.28741 -0.00004 0.00000 -0.00495 -0.00524 2.28216 D47 -0.01325 -0.00016 0.00000 -0.00211 -0.00213 -0.01539 D48 2.13433 -0.00003 0.00000 0.00033 0.00016 2.13449 D49 -2.13310 -0.00010 0.00000 0.00363 0.00352 -2.12958 D50 1.07304 0.00035 0.00000 0.01395 0.01354 1.08658 D51 2.10474 -0.00018 0.00000 -0.00764 -0.00769 2.09705 D52 -2.03086 -0.00005 0.00000 -0.00520 -0.00540 -2.03626 D53 -0.01510 -0.00012 0.00000 -0.00190 -0.00204 -0.01714 D54 -3.09215 0.00034 0.00000 0.00842 0.00798 -3.08417 D55 -2.16550 -0.00011 0.00000 -0.00252 -0.00231 -2.16781 D56 -0.01791 0.00002 0.00000 -0.00008 -0.00002 -0.01793 D57 1.99784 -0.00005 0.00000 0.00322 0.00335 2.00119 D58 -1.07920 0.00041 0.00000 0.01354 0.01336 -1.06584 D59 -1.15672 -0.00038 0.00000 -0.00859 -0.00833 -1.16505 D60 0.99087 -0.00025 0.00000 -0.00615 -0.00604 0.98483 D61 3.00662 -0.00032 0.00000 -0.00285 -0.00267 3.00395 D62 -0.07042 0.00014 0.00000 0.00747 0.00734 -0.06308 D63 0.92654 0.00132 0.00000 0.02653 0.02605 0.95259 D64 -2.40603 0.00066 0.00000 0.01555 0.01496 -2.39107 D65 2.70509 0.00215 0.00000 0.05593 0.05581 2.76090 D66 -0.78250 -0.00165 0.00000 -0.03778 -0.03741 -0.81991 D67 -2.57899 -0.00170 0.00000 -0.04142 -0.04132 -2.62031 D68 2.46389 -0.00080 0.00000 -0.02004 -0.02000 2.44389 D69 -3.12145 -0.00013 0.00000 -0.00172 -0.00173 -3.12318 D70 -0.00221 0.00022 0.00000 0.00514 0.00515 0.00294 D71 -1.56412 -0.00065 0.00000 -0.00703 -0.00719 -1.57132 D72 -3.11820 0.00012 0.00000 0.00081 0.00087 -3.11733 D73 0.26188 0.00176 0.00000 0.05641 0.05650 0.31839 D74 1.60562 -0.00109 0.00000 -0.01562 -0.01583 1.58979 D75 0.05154 -0.00032 0.00000 -0.00779 -0.00777 0.04377 D76 -2.85156 0.00132 0.00000 0.04781 0.04787 -2.80369 D77 -0.04594 -0.00009 0.00000 -0.00072 -0.00075 -0.04668 D78 3.08875 -0.00025 0.00000 -0.00041 -0.00052 3.08823 D79 -1.47699 0.00074 0.00000 0.01038 0.01066 -1.46633 D80 2.09382 0.00147 0.00000 0.02657 0.02644 2.12026 D81 -0.07633 0.00023 0.00000 0.00674 0.00671 -0.06962 D82 -2.78871 0.00096 0.00000 0.02294 0.02249 -2.76622 D83 2.80134 -0.00154 0.00000 -0.05432 -0.05406 2.74727 D84 0.08896 -0.00082 0.00000 -0.03812 -0.03829 0.05068 D85 -0.09924 0.00021 0.00000 0.00473 0.00468 -0.09456 D86 -0.69622 0.00100 0.00000 0.02408 0.02283 -0.67339 D87 -1.65330 -0.00076 0.00000 -0.02558 -0.02536 -1.67866 D88 -2.25028 0.00003 0.00000 -0.00623 -0.00721 -2.25749 D89 1.78556 0.00127 0.00000 0.04303 0.04288 1.82844 D90 1.18858 0.00205 0.00000 0.06239 0.06103 1.24961 D91 0.07801 -0.00012 0.00000 -0.00387 -0.00383 0.07417 D92 2.84283 -0.00139 0.00000 -0.02885 -0.02918 2.81366 D93 -3.05493 0.00008 0.00000 -0.00422 -0.00408 -3.05901 D94 -0.29010 -0.00119 0.00000 -0.02920 -0.02943 -0.31952 D95 -1.85552 -0.00115 0.00000 -0.02434 -0.02403 -1.87956 D96 -1.29006 -0.00188 0.00000 -0.03886 -0.03810 -1.32816 D97 1.76226 -0.00010 0.00000 -0.00357 -0.00352 1.75874 D98 2.32772 -0.00082 0.00000 -0.01809 -0.01758 2.31014 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.146724 0.001800 NO RMS Displacement 0.020480 0.001200 NO Predicted change in Energy=-5.436617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055305 -0.026733 -0.056072 2 1 0 0.101144 -0.119889 1.042984 3 6 0 1.161678 0.490935 -0.738748 4 1 0 2.089483 0.731960 -0.197995 5 6 0 1.145277 0.448424 -2.131388 6 1 0 2.074922 0.558455 -2.707249 7 6 0 -0.000778 -0.024594 -2.768494 8 1 0 0.008852 -0.151843 -3.864958 9 6 0 -1.312232 0.123364 -0.627333 10 6 0 -1.344047 0.112768 -2.149095 11 1 0 -1.743922 1.088919 -0.242717 12 1 0 -1.985234 -0.690754 -0.244087 13 1 0 -2.016891 -0.717693 -2.495506 14 1 0 -1.808469 1.066099 -2.526173 15 8 0 2.342957 -2.257998 -3.558489 16 6 0 1.750246 -2.200971 -2.492550 17 8 0 2.532235 -2.385917 -1.335698 18 6 0 0.331161 -1.994320 -2.094718 19 6 0 1.677959 -2.310834 -0.218647 20 6 0 0.295135 -2.001516 -0.682024 21 1 0 -0.483202 -2.140087 -2.803536 22 8 0 2.192867 -2.509214 0.869998 23 1 0 -0.559767 -2.199535 -0.028942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103949 0.000000 3 C 1.399317 2.161575 0.000000 4 H 2.175693 2.493826 1.100604 0.000000 5 C 2.391809 3.389665 1.393385 2.170237 0.000000 6 H 3.383791 4.291875 2.171076 2.515288 1.099073 7 C 2.713003 3.814031 2.395192 3.398387 1.393949 8 H 3.811224 4.908914 3.393429 4.307755 2.158020 9 C 1.489639 2.201536 2.503548 3.482296 2.899516 10 C 2.521585 3.511705 2.900128 3.997414 2.511914 11 H 2.125261 2.553138 3.007681 3.850249 3.510668 12 H 2.154083 2.517025 3.397666 4.316198 3.828804 13 H 3.274486 4.167056 3.827568 4.923653 3.389944 14 H 3.281666 4.218064 3.513897 4.552592 3.043352 15 O 4.741183 5.547142 4.111324 4.505221 3.285692 16 C 3.679206 4.421588 3.266280 3.739271 2.741481 17 O 3.652174 4.086957 3.242075 3.348367 3.254269 18 C 2.846677 3.662181 2.950407 3.757906 2.575097 19 C 2.806520 2.979648 2.896025 3.070566 3.399387 20 C 2.085450 2.560040 2.639398 3.305429 2.970792 21 H 3.507822 4.383877 3.727097 4.653624 3.131153 22 O 3.404334 3.180268 3.557009 3.414163 4.342049 23 H 2.258344 2.431205 3.271976 3.954842 3.786706 6 7 8 9 10 6 H 0.000000 7 C 2.156902 0.000000 8 H 2.472541 1.103865 0.000000 9 C 3.998520 2.515228 3.507594 0.000000 10 C 3.492781 1.485562 2.201032 1.522131 0.000000 11 H 4.575903 3.264662 4.210979 1.125426 2.178773 12 H 4.910455 3.279401 4.168635 1.123654 2.164677 13 H 4.291424 2.149330 2.509824 2.166562 1.123559 14 H 3.920614 2.125106 2.564836 2.177290 1.125485 15 O 2.954464 3.332458 3.158774 5.255755 4.604445 16 C 2.786744 2.806929 3.019087 4.273211 3.878917 17 O 3.280186 3.747654 4.213753 4.645234 4.683012 18 C 3.151596 2.108074 2.575336 3.055902 2.692414 19 C 3.818840 3.814023 4.554420 3.877317 4.328163 20 C 3.717880 2.889489 3.692468 2.664907 3.051132 21 H 3.719597 2.170086 2.306913 3.247515 2.498940 22 O 4.713937 4.921793 5.722494 4.632298 5.338490 23 H 4.660625 3.542314 4.385361 2.513988 3.233711 11 12 13 14 15 11 H 0.000000 12 H 1.795960 0.000000 13 H 2.900590 2.251804 0.000000 14 H 2.284482 2.885428 1.796188 0.000000 15 O 6.236889 5.672279 4.744548 5.417530 0.000000 16 C 5.300409 4.614126 4.048635 4.831079 1.220977 17 O 5.617350 4.946991 4.982236 5.672333 2.234500 18 C 4.152378 3.238797 2.702546 3.759033 2.501894 19 C 4.823710 4.005533 4.623213 5.374340 3.405812 20 C 3.728476 2.666452 3.206616 4.151662 3.540256 21 H 4.309721 3.302643 2.114305 3.480357 2.927632 22 O 5.448212 4.690897 5.679633 6.350396 4.438145 23 H 3.501693 2.086783 3.225369 4.296485 4.570221 16 17 18 19 20 16 C 0.000000 17 O 1.408552 0.000000 18 C 1.488213 2.360972 0.000000 19 C 2.277702 1.408271 2.331027 0.000000 20 C 2.331338 2.362133 1.413172 1.490838 0.000000 21 H 2.255817 3.362714 1.089431 3.373637 2.264029 22 O 3.405533 2.235054 3.538447 1.220506 2.503581 23 H 3.377207 3.361968 2.259048 2.248509 1.093885 21 22 23 21 H 0.000000 22 O 4.559875 0.000000 23 H 2.776287 2.912214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201509 -1.366623 0.407104 2 1 0 -1.049776 -2.459666 0.437702 3 6 0 -0.751253 -0.589922 1.480460 4 1 0 -0.189363 -1.050881 2.306975 5 6 0 -0.806086 0.796146 1.348816 6 1 0 -0.212813 1.446347 2.007017 7 6 0 -1.382572 1.332279 0.198460 8 1 0 -1.346818 2.424035 0.039375 9 6 0 -2.352693 -0.904975 -0.417929 10 6 0 -2.446732 0.609003 -0.544058 11 1 0 -3.295066 -1.309145 0.045929 12 1 0 -2.297817 -1.352681 -1.447077 13 1 0 -2.417963 0.888301 -1.631969 14 1 0 -3.444164 0.961183 -0.159593 15 8 0 1.808410 2.275900 0.018209 16 6 0 1.381465 1.166718 -0.261468 17 8 0 2.147483 0.073893 0.189053 18 6 0 0.203494 0.659175 -1.016161 19 6 0 1.515546 -1.106983 -0.246164 20 6 0 0.253029 -0.751805 -0.955034 21 1 0 -0.345123 1.298118 -1.707269 22 8 0 2.087228 -2.153477 0.013958 23 1 0 -0.222188 -1.474226 -1.625006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2764535 0.8737500 0.6553526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7169302662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.451348426514E-01 A.U. after 14 cycles Convg = 0.7970D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002175188 0.004903003 0.000785932 2 1 0.000429110 -0.002333147 -0.000218600 3 6 0.002804243 -0.000040879 -0.002122718 4 1 -0.000468833 0.000938530 0.000019774 5 6 0.002568144 0.003668167 0.004372751 6 1 0.001276394 0.005558860 -0.000580873 7 6 0.002323498 0.002966806 -0.002251503 8 1 0.000393314 -0.001691221 -0.000174296 9 6 -0.004174644 0.002163045 -0.000596881 10 6 -0.004151420 0.004405278 0.002109543 11 1 0.000552397 0.000723743 -0.000961078 12 1 -0.000227824 0.000576181 0.001317345 13 1 -0.000231268 0.000289160 -0.001276328 14 1 0.000476448 0.000700884 0.000690103 15 8 0.000276892 0.000445596 -0.000176815 16 6 -0.000270685 -0.006209205 -0.000270843 17 8 -0.000231949 -0.000509791 -0.000257244 18 6 -0.000045686 0.006555586 -0.003497216 19 6 -0.000452026 0.000149661 -0.000178281 20 6 -0.000622360 0.002308362 0.005054939 21 1 -0.002115187 -0.015888432 0.001156786 22 8 0.000027288 0.000520714 -0.000158857 23 1 -0.000311033 -0.010200901 -0.002785638 ------------------------------------------------------------------- Cartesian Forces: Max 0.015888432 RMS 0.003207477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004833375 RMS 0.001015044 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04735 0.00074 0.00459 0.00915 0.01007 Eigenvalues --- 0.01229 0.01352 0.01481 0.01715 0.01863 Eigenvalues --- 0.01914 0.02270 0.02552 0.02571 0.03129 Eigenvalues --- 0.03401 0.03745 0.03869 0.04058 0.04347 Eigenvalues --- 0.05279 0.05331 0.05759 0.06150 0.06473 Eigenvalues --- 0.06812 0.07248 0.07315 0.07490 0.07696 Eigenvalues --- 0.09155 0.10961 0.11207 0.12221 0.13650 Eigenvalues --- 0.14880 0.16311 0.17284 0.18177 0.22324 Eigenvalues --- 0.26313 0.28778 0.30348 0.31010 0.31288 Eigenvalues --- 0.31471 0.34125 0.34645 0.35097 0.35437 Eigenvalues --- 0.37122 0.37367 0.37976 0.38679 0.39739 Eigenvalues --- 0.40707 0.42757 0.52862 0.61172 0.66431 Eigenvalues --- 0.73907 1.19201 1.20412 Eigenvectors required to have negative eigenvalues: D4 D10 A5 D83 D22 1 -0.19834 0.19271 0.19246 -0.19159 0.18482 D76 A17 A54 D39 D17 1 0.17341 0.17267 -0.17199 -0.17080 0.16716 RFO step: Lambda0=1.374335184D-04 Lambda=-7.17927689D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.01733516 RMS(Int)= 0.00036295 Iteration 2 RMS(Cart)= 0.00031264 RMS(Int)= 0.00023792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 0.00000 0.00000 -0.00153 -0.00153 2.08463 R2 2.64433 0.00185 0.00000 -0.00903 -0.00890 2.63543 R3 2.81501 0.00258 0.00000 0.00133 0.00126 2.81627 R4 4.26765 0.00389 0.00000 0.13745 0.13765 4.40531 R5 2.07984 -0.00018 0.00000 0.00007 0.00007 2.07991 R6 2.63312 -0.00167 0.00000 0.00714 0.00728 2.64039 R7 2.07695 0.00101 0.00000 0.00127 0.00134 2.07829 R8 2.63418 0.00288 0.00000 -0.00333 -0.00355 2.63063 R9 4.86623 0.00371 0.00000 0.06383 0.06401 4.93024 R10 5.26618 0.00389 0.00000 0.12094 0.12067 5.38685 R11 2.08600 0.00037 0.00000 -0.00157 -0.00157 2.08443 R12 2.80731 0.00280 0.00000 0.00506 0.00454 2.81185 R13 4.10087 0.00471 0.00000 0.14502 0.14518 4.24605 R14 2.87641 0.00017 0.00000 0.00194 0.00220 2.87861 R15 2.12675 0.00008 0.00000 0.00077 0.00077 2.12751 R16 2.12340 0.00017 0.00000 -0.00167 -0.00167 2.12173 R17 4.75075 0.00335 0.00000 0.09454 0.09461 4.84536 R18 2.12322 0.00032 0.00000 -0.00071 -0.00071 2.12251 R19 2.12686 0.00017 0.00000 0.00069 0.00069 2.12755 R20 4.72231 0.00483 0.00000 0.11124 0.11144 4.83375 R21 2.30731 0.00027 0.00000 -0.00048 -0.00048 2.30683 R22 2.66178 -0.00012 0.00000 0.00032 0.00040 2.66217 R23 2.81231 0.00048 0.00000 0.00015 0.00018 2.81249 R24 2.66125 0.00045 0.00000 0.00210 0.00211 2.66336 R25 2.67051 0.00129 0.00000 -0.00923 -0.00969 2.66082 R26 2.05873 0.00083 0.00000 0.00060 0.00063 2.05936 R27 2.81728 -0.00048 0.00000 -0.00209 -0.00215 2.81512 R28 2.30642 -0.00021 0.00000 -0.00013 -0.00013 2.30629 R29 2.06714 -0.00131 0.00000 -0.00680 -0.00711 2.06004 A1 2.07612 -0.00015 0.00000 0.00880 0.00840 2.08451 A2 2.01353 -0.00030 0.00000 0.00599 0.00564 2.01917 A3 1.48887 -0.00032 0.00000 -0.01187 -0.01187 1.47699 A4 2.09610 0.00064 0.00000 0.00483 0.00459 2.10069 A5 2.18601 0.00019 0.00000 -0.02091 -0.02068 2.16532 A6 2.10346 0.00022 0.00000 0.00143 0.00132 2.10478 A7 2.05670 -0.00032 0.00000 0.00579 0.00584 2.06254 A8 2.10327 0.00012 0.00000 -0.00387 -0.00397 2.09930 A9 2.10675 -0.00052 0.00000 -0.00558 -0.00580 2.10095 A10 2.06785 0.00027 0.00000 -0.00129 -0.00129 2.06656 A11 1.58923 0.00036 0.00000 -0.00061 -0.00064 1.58859 A12 2.08280 0.00027 0.00000 0.01316 0.01298 2.09578 A13 1.94963 0.00064 0.00000 0.02690 0.02708 1.97671 A14 0.95781 -0.00073 0.00000 0.00054 0.00032 0.95813 A15 2.07823 0.00011 0.00000 0.01025 0.01017 2.08840 A16 2.11937 -0.00017 0.00000 -0.00275 -0.00275 2.11662 A17 2.11876 0.00037 0.00000 -0.00392 -0.00390 2.11487 A18 2.01828 0.00006 0.00000 0.00076 0.00060 2.01888 A19 1.44398 -0.00021 0.00000 -0.01384 -0.01374 1.43024 A20 1.98437 -0.00045 0.00000 -0.00256 -0.00262 1.98175 A21 1.88339 0.00029 0.00000 -0.00494 -0.00508 1.87831 A22 1.92415 0.00027 0.00000 0.00152 0.00139 1.92554 A23 1.91731 -0.00017 0.00000 -0.00690 -0.00686 1.91045 A24 1.90014 0.00012 0.00000 0.00977 0.00984 1.90999 A25 1.81089 -0.00049 0.00000 -0.01872 -0.01871 1.79218 A26 1.84970 -0.00004 0.00000 0.00329 0.00343 1.85313 A27 2.54312 0.00064 0.00000 0.02440 0.02433 2.56745 A28 0.96262 0.00014 0.00000 -0.00494 -0.00455 0.95808 A29 1.98077 -0.00030 0.00000 0.00520 0.00532 1.98609 A30 1.92260 -0.00002 0.00000 -0.00452 -0.00468 1.91793 A31 1.88783 0.00033 0.00000 -0.00496 -0.00507 1.88276 A32 1.90276 0.00025 0.00000 0.00778 0.00775 1.91051 A33 1.91525 -0.00022 0.00000 -0.00739 -0.00735 1.90790 A34 1.83475 -0.00022 0.00000 -0.00861 -0.00873 1.82602 A35 1.85008 -0.00002 0.00000 0.00363 0.00373 1.85381 A36 0.99941 -0.00011 0.00000 -0.01326 -0.01288 0.98653 A37 2.52878 0.00042 0.00000 0.01463 0.01462 2.54340 A38 2.02794 0.00016 0.00000 0.00054 0.00054 2.02848 A39 2.35006 0.00036 0.00000 0.00184 0.00184 2.35190 A40 1.90505 -0.00052 0.00000 -0.00224 -0.00228 1.90277 A41 1.88356 0.00041 0.00000 -0.00020 -0.00025 1.88331 A42 1.39636 -0.00041 0.00000 0.00224 0.00195 1.39832 A43 1.59793 -0.00020 0.00000 -0.00038 -0.00031 1.59761 A44 1.93262 0.00203 0.00000 0.04080 0.04120 1.97383 A45 1.86589 0.00036 0.00000 0.00277 0.00267 1.86857 A46 2.11798 0.00001 0.00000 0.00114 0.00082 2.11880 A47 2.25322 -0.00088 0.00000 -0.01861 -0.01938 2.23384 A48 1.90412 0.00027 0.00000 -0.00123 -0.00138 1.90274 A49 2.02966 -0.00017 0.00000 -0.00133 -0.00125 2.02840 A50 2.34938 -0.00011 0.00000 0.00254 0.00261 2.35200 A51 1.86306 -0.00048 0.00000 0.00220 0.00238 1.86544 A52 2.23658 -0.00041 0.00000 -0.01893 -0.01941 2.21717 A53 2.09645 0.00063 0.00000 0.00883 0.00902 2.10547 A54 1.25863 -0.00158 0.00000 -0.03527 -0.03553 1.22310 A55 1.53728 -0.00117 0.00000 -0.03375 -0.03418 1.50309 A56 1.16561 -0.00099 0.00000 -0.01596 -0.01641 1.14919 A57 1.49527 -0.00035 0.00000 -0.01767 -0.01807 1.47720 D1 0.07786 -0.00082 0.00000 -0.04877 -0.04881 0.02904 D2 3.00831 -0.00070 0.00000 -0.03157 -0.03164 2.97667 D3 2.73854 -0.00049 0.00000 -0.00183 -0.00168 2.73686 D4 -0.61419 -0.00036 0.00000 0.01537 0.01550 -0.59870 D5 -1.77303 -0.00037 0.00000 -0.02312 -0.02314 -1.79617 D6 1.15743 -0.00025 0.00000 -0.00593 -0.00597 1.15146 D7 -3.04362 0.00074 0.00000 0.03064 0.03068 -3.01294 D8 1.10825 0.00105 0.00000 0.04468 0.04469 1.15294 D9 -0.90435 0.00079 0.00000 0.04272 0.04272 -0.86163 D10 0.56247 0.00039 0.00000 -0.01545 -0.01552 0.54695 D11 -1.56885 0.00070 0.00000 -0.00141 -0.00151 -1.57036 D12 2.70173 0.00044 0.00000 -0.00337 -0.00347 2.69826 D13 -2.20801 0.00073 0.00000 0.01885 0.01877 -2.18923 D14 -0.07065 0.00035 0.00000 0.01337 0.01342 -0.05722 D15 -2.82694 -0.00040 0.00000 -0.03955 -0.03939 -2.86633 D16 0.07103 -0.00032 0.00000 -0.00851 -0.00856 0.06247 D17 -0.79923 0.00044 0.00000 -0.00931 -0.00906 -0.80829 D18 0.10354 -0.00026 0.00000 -0.02169 -0.02161 0.08193 D19 3.00151 -0.00017 0.00000 0.00935 0.00922 3.01073 D20 2.13125 0.00058 0.00000 0.00855 0.00872 2.13997 D21 -3.04251 0.00059 0.00000 0.02194 0.02204 -3.02047 D22 0.50178 0.00057 0.00000 -0.00195 -0.00190 0.49989 D23 -1.30109 0.00063 0.00000 0.00798 0.00811 -1.29298 D24 -0.14113 0.00057 0.00000 0.04990 0.05012 -0.09101 D25 -2.88002 0.00054 0.00000 0.02601 0.02618 -2.85384 D26 1.60029 0.00061 0.00000 0.03594 0.03619 1.63648 D27 -1.83563 0.00025 0.00000 0.02273 0.02260 -1.81303 D28 1.70867 0.00023 0.00000 -0.00116 -0.00134 1.70733 D29 -0.09421 0.00029 0.00000 0.00877 0.00867 -0.08554 D30 -1.84159 -0.00003 0.00000 -0.00581 -0.00576 -1.84735 D31 0.02411 0.00038 0.00000 -0.00299 -0.00304 0.02106 D32 2.34931 0.00007 0.00000 -0.00837 -0.00858 2.34073 D33 0.32005 -0.00025 0.00000 -0.00456 -0.00448 0.31557 D34 2.18575 0.00016 0.00000 -0.00174 -0.00176 2.18399 D35 -1.77224 -0.00015 0.00000 -0.00711 -0.00730 -1.77953 D36 2.26416 -0.00041 0.00000 -0.00438 -0.00446 2.25970 D37 -2.15333 0.00000 0.00000 -0.00156 -0.00174 -2.15508 D38 0.17187 -0.00031 0.00000 -0.00693 -0.00728 0.16459 D39 -0.50641 -0.00033 0.00000 0.00202 0.00196 -0.50445 D40 -2.64535 -0.00043 0.00000 -0.00842 -0.00843 -2.65378 D41 1.62310 -0.00057 0.00000 -0.00753 -0.00755 1.61556 D42 3.02491 -0.00036 0.00000 -0.02320 -0.02321 3.00170 D43 0.88596 -0.00046 0.00000 -0.03365 -0.03360 0.85236 D44 -1.12876 -0.00061 0.00000 -0.03275 -0.03272 -1.16148 D45 0.19229 -0.00053 0.00000 -0.01329 -0.01335 0.17894 D46 2.28216 -0.00046 0.00000 -0.01061 -0.01060 2.27156 D47 -0.01539 0.00015 0.00000 0.00663 0.00660 -0.00878 D48 2.13449 0.00010 0.00000 0.01019 0.01011 2.14459 D49 -2.12958 0.00009 0.00000 0.01482 0.01483 -2.11474 D50 1.08658 0.00025 0.00000 0.02550 0.02518 1.11176 D51 2.09705 0.00009 0.00000 -0.00653 -0.00662 2.09043 D52 -2.03626 0.00004 0.00000 -0.00297 -0.00312 -2.03938 D53 -0.01714 0.00003 0.00000 0.00166 0.00161 -0.01553 D54 -3.08417 0.00019 0.00000 0.01234 0.01196 -3.07221 D55 -2.16781 0.00002 0.00000 -0.00088 -0.00078 -2.16858 D56 -0.01793 -0.00003 0.00000 0.00268 0.00272 -0.01521 D57 2.00119 -0.00004 0.00000 0.00731 0.00745 2.00864 D58 -1.06584 0.00012 0.00000 0.01799 0.01780 -1.04804 D59 -1.16505 0.00005 0.00000 -0.01008 -0.00995 -1.17499 D60 0.98483 0.00000 0.00000 -0.00652 -0.00645 0.97838 D61 3.00395 -0.00001 0.00000 -0.00189 -0.00172 3.00223 D62 -0.06308 0.00015 0.00000 0.00879 0.00863 -0.05445 D63 0.95259 0.00098 0.00000 0.02194 0.02163 0.97422 D64 -2.39107 0.00071 0.00000 0.00809 0.00759 -2.38348 D65 2.76090 0.00147 0.00000 0.04576 0.04576 2.80666 D66 -0.81991 -0.00091 0.00000 -0.03640 -0.03610 -0.85601 D67 -2.62031 -0.00133 0.00000 -0.04915 -0.04920 -2.66951 D68 2.44389 -0.00057 0.00000 -0.01596 -0.01570 2.42819 D69 -3.12318 -0.00004 0.00000 -0.00272 -0.00263 -3.12581 D70 0.00294 0.00017 0.00000 0.00514 0.00518 0.00812 D71 -1.57132 -0.00060 0.00000 -0.00432 -0.00441 -1.57572 D72 -3.11733 -0.00019 0.00000 -0.00410 -0.00419 -3.12152 D73 0.31839 0.00154 0.00000 0.04479 0.04504 0.36343 D74 1.58979 -0.00086 0.00000 -0.01421 -0.01424 1.57554 D75 0.04377 -0.00045 0.00000 -0.01398 -0.01403 0.02975 D76 -2.80369 0.00128 0.00000 0.03490 0.03521 -2.76849 D77 -0.04668 0.00012 0.00000 0.00542 0.00536 -0.04133 D78 3.08823 -0.00013 0.00000 0.00318 0.00311 3.09134 D79 -1.46633 0.00102 0.00000 0.01432 0.01463 -1.45170 D80 2.12026 0.00145 0.00000 0.02975 0.02965 2.14990 D81 -0.06962 0.00051 0.00000 0.01647 0.01650 -0.05312 D82 -2.76622 0.00094 0.00000 0.03191 0.03152 -2.73470 D83 2.74727 -0.00116 0.00000 -0.03253 -0.03201 2.71527 D84 0.05068 -0.00074 0.00000 -0.01709 -0.01699 0.03368 D85 -0.09456 0.00018 0.00000 0.00615 0.00611 -0.08845 D86 -0.67339 0.00027 0.00000 0.02164 0.02098 -0.65241 D87 -1.67866 -0.00056 0.00000 -0.02212 -0.02226 -1.70092 D88 -2.25749 -0.00048 0.00000 -0.00663 -0.00739 -2.26488 D89 1.82844 0.00130 0.00000 0.03353 0.03290 1.86133 D90 1.24961 0.00139 0.00000 0.04902 0.04776 1.29737 D91 0.07417 -0.00044 0.00000 -0.01411 -0.01408 0.06009 D92 2.81366 -0.00112 0.00000 -0.03637 -0.03650 2.77716 D93 -3.05901 -0.00012 0.00000 -0.01126 -0.01121 -3.07022 D94 -0.31952 -0.00080 0.00000 -0.03353 -0.03363 -0.35315 D95 -1.87956 -0.00086 0.00000 -0.02140 -0.02098 -1.90054 D96 -1.32816 -0.00103 0.00000 -0.03601 -0.03523 -1.36338 D97 1.75874 -0.00009 0.00000 -0.00144 -0.00131 1.75743 D98 2.31014 -0.00027 0.00000 -0.01604 -0.01555 2.29459 Item Value Threshold Converged? Maximum Force 0.004833 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.120241 0.001800 NO RMS Displacement 0.017358 0.001200 NO Predicted change in Energy=-3.422117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053811 -0.004600 -0.050057 2 1 0 0.103172 -0.127986 1.045046 3 6 0 1.158730 0.502967 -0.733036 4 1 0 2.084255 0.754165 -0.192928 5 6 0 1.147022 0.461909 -2.129619 6 1 0 2.077763 0.604055 -2.697987 7 6 0 0.004812 -0.012316 -2.768620 8 1 0 0.013218 -0.162210 -3.861390 9 6 0 -1.314780 0.133173 -0.623639 10 6 0 -1.340258 0.121909 -2.146678 11 1 0 -1.745436 1.103365 -0.248460 12 1 0 -1.984961 -0.678435 -0.232791 13 1 0 -2.010603 -0.705574 -2.503676 14 1 0 -1.798798 1.080552 -2.518537 15 8 0 2.337937 -2.279007 -3.564477 16 6 0 1.746621 -2.220185 -2.498151 17 8 0 2.532050 -2.387817 -1.340735 18 6 0 0.328326 -2.015059 -2.096373 19 6 0 1.677924 -2.309633 -0.222372 20 6 0 0.292266 -2.024013 -0.688818 21 1 0 -0.491107 -2.203716 -2.789571 22 8 0 2.197870 -2.490410 0.866865 23 1 0 -0.565152 -2.252108 -0.055431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103137 0.000000 3 C 1.394607 2.161916 0.000000 4 H 2.172289 2.497091 1.100643 0.000000 5 C 2.395270 3.393538 1.397235 2.171312 0.000000 6 H 3.387975 4.294787 2.171606 2.509561 1.099784 7 C 2.719016 3.816688 2.395964 3.397907 1.392069 8 H 3.814807 4.907381 3.397242 4.311213 2.161959 9 C 1.490308 2.205289 2.503390 3.482037 2.904567 10 C 2.520963 3.511843 2.896295 3.993016 2.510468 11 H 2.122320 2.570357 3.004908 3.845980 3.509493 12 H 2.155003 2.509215 3.395401 4.314215 3.835056 13 H 3.282288 4.170741 3.826278 4.923237 3.387260 14 H 3.271561 4.216300 3.502655 4.537961 3.035100 15 O 4.768785 5.555967 4.140889 4.542227 3.315074 16 C 3.710470 4.430854 3.298000 3.778202 2.772898 17 O 3.672498 4.086348 3.257597 3.374912 3.265207 18 C 2.881790 3.671546 2.981393 3.791436 2.608972 19 C 2.824998 2.974185 2.905350 3.090765 3.406008 20 C 2.131409 2.576230 2.671767 3.342964 2.997719 21 H 3.554994 4.400694 3.778548 4.703627 3.197586 22 O 3.408370 3.162365 3.549620 3.415163 4.335826 23 H 2.331187 2.483868 3.319842 4.009481 3.820953 6 7 8 9 10 6 H 0.000000 7 C 2.163799 0.000000 8 H 2.490585 1.103034 0.000000 9 C 4.004247 2.522585 3.511960 0.000000 10 C 3.495607 1.487965 2.202920 1.523294 0.000000 11 H 4.567969 3.264861 4.212815 1.125832 2.175007 12 H 4.922163 3.291404 4.174439 1.122769 2.172362 13 H 4.297397 2.147720 2.496895 2.173064 1.123182 14 H 3.909856 2.123655 2.575095 2.173118 1.125848 15 O 3.021679 3.348843 3.158054 5.273469 4.615590 16 C 2.850601 2.825197 3.016350 4.292349 3.890727 17 O 3.316596 3.750839 4.201374 4.654859 4.684339 18 C 3.206591 2.137184 2.578299 3.079552 2.711703 19 C 3.844232 3.815803 4.541489 3.883889 4.327213 20 C 3.759189 2.907771 3.689091 2.690780 3.065203 21 H 3.806712 2.246910 2.360272 3.291010 2.557909 22 O 4.722109 4.916015 5.705227 4.630712 5.331416 23 H 4.703804 3.564116 4.380355 2.564052 3.257309 11 12 13 14 15 11 H 0.000000 12 H 1.797896 0.000000 13 H 2.903201 2.271191 0.000000 14 H 2.270819 2.890212 1.798702 0.000000 15 O 6.253826 5.687654 4.744554 5.430765 0.000000 16 C 5.319921 4.629638 4.051025 4.844097 1.220724 17 O 5.628348 4.955090 4.981773 5.672129 2.234848 18 C 4.176103 3.257422 2.711316 3.779641 2.502705 19 C 4.834112 4.009694 4.624131 5.371529 3.406790 20 C 3.758542 2.684084 3.214840 4.166383 3.538249 21 H 4.355154 3.330947 2.152912 3.545409 2.934218 22 O 5.450581 4.689198 5.679562 6.339249 4.438592 23 H 3.562237 2.126913 3.236510 4.323817 4.554345 16 17 18 19 20 16 C 0.000000 17 O 1.408762 0.000000 18 C 1.488308 2.359308 0.000000 19 C 2.278572 1.409390 2.328104 0.000000 20 C 2.329660 2.360928 1.408045 1.489698 0.000000 21 H 2.256684 3.357453 1.089764 3.362503 2.249251 22 O 3.405874 2.235106 3.535807 1.220435 2.503797 23 H 3.363360 3.356052 2.240523 2.250016 1.090125 21 22 23 21 H 0.000000 22 O 4.547781 0.000000 23 H 2.735571 2.922620 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233344 -1.364333 0.402195 2 1 0 -1.070490 -2.455381 0.403774 3 6 0 -0.777065 -0.601741 1.476995 4 1 0 -0.234327 -1.075106 2.309327 5 6 0 -0.814300 0.790192 1.361230 6 1 0 -0.239328 1.421465 2.054358 7 6 0 -1.373483 1.344486 0.213219 8 1 0 -1.311006 2.433069 0.046580 9 6 0 -2.366498 -0.881474 -0.436749 10 6 0 -2.438912 0.636136 -0.546479 11 1 0 -3.318948 -1.270348 0.020539 12 1 0 -2.308233 -1.328030 -1.465245 13 1 0 -2.400118 0.935433 -1.628355 14 1 0 -3.434312 0.990520 -0.157731 15 8 0 1.842328 2.261146 0.031443 16 6 0 1.405812 1.158686 -0.258732 17 8 0 2.148345 0.053979 0.202653 18 6 0 0.229800 0.666132 -1.026488 19 6 0 1.505454 -1.117664 -0.244921 20 6 0 0.265287 -0.740669 -0.979129 21 1 0 -0.281837 1.300227 -1.750185 22 8 0 2.056489 -2.172273 0.026408 23 1 0 -0.195207 -1.433169 -1.683942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691061 0.8674283 0.6532093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8709333637 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.486086107142E-01 A.U. after 14 cycles Convg = 0.7231D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001311386 0.006109667 0.000456967 2 1 0.000235575 -0.001490159 -0.000190306 3 6 0.000363079 -0.001058431 0.000837173 4 1 -0.000119797 0.000163833 -0.000009068 5 6 -0.001474512 0.002079815 0.000828930 6 1 0.000415488 0.003592640 -0.000486598 7 6 0.002698473 0.004878900 -0.000473057 8 1 0.000562498 -0.001042645 -0.000125586 9 6 -0.000929199 0.001355715 -0.001329971 10 6 -0.001973911 0.002788501 0.001386936 11 1 0.000289717 0.000371179 -0.000513307 12 1 -0.000113803 0.000267302 0.000707146 13 1 -0.000300170 0.000253592 -0.000538191 14 1 0.000334889 0.000326483 0.000274483 15 8 0.000170989 -0.000027158 -0.000260072 16 6 0.000329468 -0.003196360 0.000049073 17 8 -0.000394537 -0.000701919 -0.000073453 18 6 -0.000253722 0.001228383 -0.000650530 19 6 0.000148189 0.000642285 -0.000056285 20 6 0.001366019 -0.002359355 -0.000251097 21 1 -0.001292992 -0.009477442 0.000280291 22 8 -0.000050962 0.000452714 -0.000099295 23 1 -0.001322164 -0.005157540 0.000235821 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477442 RMS 0.001933200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004036751 RMS 0.000654043 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05013 0.00078 0.00418 0.00906 0.01172 Eigenvalues --- 0.01213 0.01355 0.01510 0.01702 0.01864 Eigenvalues --- 0.01892 0.02263 0.02542 0.02561 0.03117 Eigenvalues --- 0.03379 0.03737 0.03862 0.04045 0.04332 Eigenvalues --- 0.05272 0.05331 0.05757 0.06073 0.06442 Eigenvalues --- 0.06758 0.07265 0.07329 0.07543 0.07719 Eigenvalues --- 0.09137 0.11030 0.11188 0.12211 0.13698 Eigenvalues --- 0.14854 0.16250 0.17228 0.18152 0.22146 Eigenvalues --- 0.26197 0.28724 0.30260 0.30977 0.31286 Eigenvalues --- 0.31463 0.34096 0.34633 0.35069 0.35420 Eigenvalues --- 0.37116 0.37357 0.37963 0.38652 0.39669 Eigenvalues --- 0.40677 0.42694 0.52860 0.61194 0.66436 Eigenvalues --- 0.73917 1.19201 1.20410 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D10 A5 1 -0.21174 -0.20800 -0.20097 0.19351 0.19286 D22 D83 D17 D39 A17 1 0.17912 -0.17245 0.16813 -0.16699 0.16613 RFO step: Lambda0=1.865279924D-04 Lambda=-3.85954081D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.02112952 RMS(Int)= 0.00054546 Iteration 2 RMS(Cart)= 0.00047764 RMS(Int)= 0.00032619 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00032619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08463 -0.00001 0.00000 -0.00074 -0.00074 2.08389 R2 2.63543 -0.00071 0.00000 -0.00236 -0.00238 2.63304 R3 2.81627 0.00048 0.00000 0.00141 0.00127 2.81754 R4 4.40531 0.00320 0.00000 0.10040 0.10073 4.50604 R5 2.07991 -0.00007 0.00000 0.00007 0.00007 2.07999 R6 2.64039 0.00043 0.00000 -0.00654 -0.00654 2.63385 R7 2.07829 0.00027 0.00000 0.00035 0.00043 2.07872 R8 2.63063 -0.00083 0.00000 -0.00036 -0.00078 2.62985 R9 4.93024 0.00248 0.00000 0.06791 0.06819 4.99843 R10 5.38685 0.00303 0.00000 0.13298 0.13269 5.51954 R11 2.08443 0.00027 0.00000 0.00055 0.00055 2.08499 R12 2.81185 0.00077 0.00000 0.00265 0.00188 2.81373 R13 4.24605 0.00404 0.00000 0.12774 0.12791 4.37395 R14 2.87861 -0.00030 0.00000 -0.00185 -0.00166 2.87695 R15 2.12751 0.00004 0.00000 0.00046 0.00046 2.12798 R16 2.12173 0.00012 0.00000 0.00024 0.00024 2.12197 R17 4.84536 0.00269 0.00000 0.08102 0.08113 4.92648 R18 2.12251 0.00016 0.00000 -0.00058 -0.00058 2.12193 R19 2.12755 0.00005 0.00000 -0.00037 -0.00037 2.12717 R20 4.83375 0.00368 0.00000 0.11745 0.11757 4.95132 R21 2.30683 0.00031 0.00000 -0.00018 -0.00018 2.30666 R22 2.66217 -0.00023 0.00000 -0.00160 -0.00153 2.66064 R23 2.81249 0.00074 0.00000 0.00453 0.00465 2.81715 R24 2.66336 -0.00006 0.00000 0.00029 0.00021 2.66357 R25 2.66082 -0.00030 0.00000 0.00363 0.00344 2.66426 R26 2.05936 0.00054 0.00000 0.00258 0.00293 2.06229 R27 2.81512 -0.00016 0.00000 -0.00298 -0.00309 2.81203 R28 2.30629 -0.00018 0.00000 0.00023 0.00023 2.30652 R29 2.06004 0.00075 0.00000 0.00415 0.00398 2.06402 A1 2.08451 0.00004 0.00000 0.00554 0.00549 2.09001 A2 2.01917 0.00022 0.00000 0.00715 0.00715 2.02632 A3 1.47699 -0.00013 0.00000 -0.01367 -0.01363 1.46337 A4 2.10069 -0.00007 0.00000 -0.00458 -0.00471 2.09598 A5 2.16532 -0.00017 0.00000 -0.00235 -0.00223 2.16310 A6 2.10478 0.00018 0.00000 0.00307 0.00315 2.10793 A7 2.06254 -0.00024 0.00000 -0.00272 -0.00299 2.05955 A8 2.09930 0.00009 0.00000 0.00181 0.00192 2.10122 A9 2.10095 -0.00012 0.00000 -0.00113 -0.00149 2.09947 A10 2.06656 0.00049 0.00000 0.00055 0.00023 2.06679 A11 1.58859 0.00029 0.00000 0.00741 0.00753 1.59612 A12 2.09578 -0.00036 0.00000 0.00114 0.00177 2.09755 A13 1.97671 -0.00019 0.00000 0.02891 0.02899 2.00570 A14 0.95813 0.00009 0.00000 -0.03391 -0.03431 0.92381 A15 2.08840 -0.00002 0.00000 -0.00296 -0.00290 2.08550 A16 2.11662 -0.00021 0.00000 -0.00916 -0.00927 2.10735 A17 2.11487 0.00018 0.00000 0.03593 0.03566 2.15052 A18 2.01888 0.00024 0.00000 0.00293 0.00262 2.02150 A19 1.43024 -0.00014 0.00000 -0.01603 -0.01563 1.41461 A20 1.98175 0.00033 0.00000 0.00155 0.00145 1.98320 A21 1.87831 -0.00026 0.00000 -0.00282 -0.00289 1.87542 A22 1.92554 -0.00005 0.00000 -0.00269 -0.00287 1.92267 A23 1.91045 -0.00020 0.00000 -0.00164 -0.00152 1.90893 A24 1.90999 0.00008 0.00000 0.00356 0.00373 1.91372 A25 1.79218 -0.00017 0.00000 -0.02250 -0.02256 1.76961 A26 1.85313 0.00007 0.00000 0.00196 0.00201 1.85514 A27 2.56745 0.00034 0.00000 0.02334 0.02331 2.59076 A28 0.95808 -0.00004 0.00000 0.00137 0.00168 0.95976 A29 1.98609 -0.00031 0.00000 -0.00738 -0.00756 1.97853 A30 1.91793 0.00026 0.00000 0.00308 0.00302 1.92094 A31 1.88276 -0.00001 0.00000 -0.00017 0.00000 1.88276 A32 1.91051 0.00018 0.00000 0.00324 0.00330 1.91381 A33 1.90790 -0.00007 0.00000 0.00038 0.00045 1.90835 A34 1.82602 -0.00010 0.00000 0.00613 0.00581 1.83184 A35 1.85381 -0.00005 0.00000 0.00135 0.00129 1.85510 A36 0.98653 -0.00005 0.00000 -0.01382 -0.01354 0.97300 A37 2.54340 0.00016 0.00000 -0.00770 -0.00748 2.53592 A38 2.02848 0.00009 0.00000 0.00119 0.00111 2.02959 A39 2.35190 0.00015 0.00000 -0.00236 -0.00244 2.34946 A40 1.90277 -0.00024 0.00000 0.00115 0.00129 1.90406 A41 1.88331 0.00009 0.00000 0.00127 0.00120 1.88452 A42 1.39832 0.00033 0.00000 0.00191 0.00169 1.40000 A43 1.59761 -0.00030 0.00000 -0.00466 -0.00465 1.59296 A44 1.97383 0.00043 0.00000 0.07045 0.07109 2.04492 A45 1.86857 0.00003 0.00000 -0.00429 -0.00467 1.86390 A46 2.11880 -0.00013 0.00000 -0.00764 -0.00898 2.10982 A47 2.23384 -0.00008 0.00000 -0.01685 -0.01858 2.21526 A48 1.90274 0.00014 0.00000 -0.00062 -0.00083 1.90191 A49 2.02840 -0.00001 0.00000 -0.00028 -0.00017 2.02823 A50 2.35200 -0.00014 0.00000 0.00089 0.00100 2.35300 A51 1.86544 0.00000 0.00000 0.00359 0.00394 1.86938 A52 2.21717 -0.00023 0.00000 -0.00738 -0.00796 2.20921 A53 2.10547 0.00038 0.00000 0.00347 0.00375 2.10922 A54 1.22310 -0.00061 0.00000 -0.07079 -0.07079 1.15231 A55 1.50309 -0.00054 0.00000 -0.06237 -0.06267 1.44043 A56 1.14919 0.00021 0.00000 -0.00922 -0.00928 1.13992 A57 1.47720 -0.00004 0.00000 -0.01703 -0.01704 1.46016 D1 0.02904 -0.00049 0.00000 -0.03371 -0.03364 -0.00460 D2 2.97667 -0.00031 0.00000 -0.02103 -0.02104 2.95564 D3 2.73686 0.00005 0.00000 -0.01079 -0.01064 2.72622 D4 -0.59870 0.00023 0.00000 0.00189 0.00196 -0.59673 D5 -1.79617 -0.00021 0.00000 -0.01711 -0.01718 -1.81335 D6 1.15146 -0.00002 0.00000 -0.00443 -0.00457 1.14689 D7 -3.01294 0.00045 0.00000 0.04013 0.04018 -2.97276 D8 1.15294 0.00067 0.00000 0.04320 0.04321 1.19616 D9 -0.86163 0.00076 0.00000 0.04388 0.04394 -0.81769 D10 0.54695 -0.00003 0.00000 0.01828 0.01825 0.56519 D11 -1.57036 0.00019 0.00000 0.02134 0.02128 -1.54908 D12 2.69826 0.00028 0.00000 0.02202 0.02201 2.72026 D13 -2.18923 0.00014 0.00000 0.00534 0.00531 -2.18392 D14 -0.05722 0.00003 0.00000 0.00139 0.00149 -0.05573 D15 -2.86633 -0.00028 0.00000 -0.03824 -0.03815 -2.90448 D16 0.06247 -0.00026 0.00000 -0.03513 -0.03517 0.02730 D17 -0.80829 -0.00036 0.00000 0.00122 0.00155 -0.80674 D18 0.08193 -0.00009 0.00000 -0.02546 -0.02545 0.05648 D19 3.01073 -0.00007 0.00000 -0.02235 -0.02247 2.98826 D20 2.13997 -0.00016 0.00000 0.01400 0.01425 2.15422 D21 -3.02047 0.00033 0.00000 0.02333 0.02362 -2.99685 D22 0.49989 0.00023 0.00000 0.05092 0.05108 0.55097 D23 -1.29298 0.00025 0.00000 0.02379 0.02428 -1.26870 D24 -0.09101 0.00038 0.00000 0.02614 0.02618 -0.06483 D25 -2.85384 0.00028 0.00000 0.05373 0.05365 -2.80020 D26 1.63648 0.00030 0.00000 0.02661 0.02684 1.66332 D27 -1.81303 0.00037 0.00000 0.00513 0.00506 -1.80797 D28 1.70733 0.00027 0.00000 0.03272 0.03252 1.73985 D29 -0.08554 0.00028 0.00000 0.00560 0.00572 -0.07982 D30 -1.84735 -0.00005 0.00000 0.00120 0.00121 -1.84614 D31 0.02106 0.00002 0.00000 -0.00239 -0.00277 0.01830 D32 2.34073 -0.00006 0.00000 0.00557 0.00544 2.34617 D33 0.31557 -0.00009 0.00000 0.01283 0.01328 0.32885 D34 2.18399 -0.00002 0.00000 0.00924 0.00930 2.19329 D35 -1.77953 -0.00010 0.00000 0.01719 0.01751 -1.76202 D36 2.25970 -0.00041 0.00000 -0.00904 -0.00911 2.25058 D37 -2.15508 -0.00033 0.00000 -0.01263 -0.01309 -2.16816 D38 0.16459 -0.00042 0.00000 -0.00467 -0.00488 0.15971 D39 -0.50445 0.00001 0.00000 -0.02797 -0.02795 -0.53240 D40 -2.65378 -0.00020 0.00000 -0.02924 -0.02912 -2.68290 D41 1.61556 -0.00028 0.00000 -0.03239 -0.03225 1.58331 D42 3.00170 -0.00003 0.00000 -0.00033 -0.00043 3.00127 D43 0.85236 -0.00024 0.00000 -0.00161 -0.00159 0.85077 D44 -1.16148 -0.00032 0.00000 -0.00475 -0.00473 -1.16621 D45 0.17894 -0.00050 0.00000 -0.00921 -0.00936 0.16958 D46 2.27156 -0.00058 0.00000 -0.01596 -0.01615 2.25541 D47 -0.00878 0.00002 0.00000 -0.00413 -0.00407 -0.01285 D48 2.14459 0.00027 0.00000 -0.00291 -0.00303 2.14156 D49 -2.11474 0.00028 0.00000 0.00074 0.00063 -2.11411 D50 1.11176 0.00033 0.00000 0.00993 0.00960 1.12136 D51 2.09043 -0.00023 0.00000 -0.00787 -0.00788 2.08255 D52 -2.03938 0.00002 0.00000 -0.00665 -0.00684 -2.04622 D53 -0.01553 0.00003 0.00000 -0.00300 -0.00317 -0.01871 D54 -3.07221 0.00008 0.00000 0.00619 0.00579 -3.06642 D55 -2.16858 -0.00022 0.00000 -0.00443 -0.00421 -2.17279 D56 -0.01521 0.00004 0.00000 -0.00321 -0.00317 -0.01838 D57 2.00864 0.00005 0.00000 0.00044 0.00049 2.00913 D58 -1.04804 0.00010 0.00000 0.00963 0.00946 -1.03858 D59 -1.17499 -0.00030 0.00000 -0.00901 -0.00876 -1.18376 D60 0.97838 -0.00005 0.00000 -0.00779 -0.00772 0.97066 D61 3.00223 -0.00004 0.00000 -0.00414 -0.00406 2.99817 D62 -0.05445 0.00001 0.00000 0.00505 0.00490 -0.04954 D63 0.97422 0.00023 0.00000 0.01208 0.01157 0.98579 D64 -2.38348 -0.00003 0.00000 0.00202 0.00155 -2.38193 D65 2.80666 0.00043 0.00000 0.03151 0.03127 2.83793 D66 -0.85601 -0.00027 0.00000 -0.03502 -0.03480 -0.89081 D67 -2.66951 -0.00055 0.00000 -0.03369 -0.03371 -2.70322 D68 2.42819 -0.00015 0.00000 -0.02117 -0.02142 2.40678 D69 -3.12581 -0.00016 0.00000 -0.00021 -0.00012 -3.12593 D70 0.00812 -0.00018 0.00000 -0.00341 -0.00337 0.00475 D71 -1.57572 -0.00035 0.00000 -0.01504 -0.01508 -1.59081 D72 -3.12152 -0.00013 0.00000 -0.01147 -0.01152 -3.13304 D73 0.36343 0.00034 0.00000 0.06831 0.06847 0.43190 D74 1.57554 -0.00032 0.00000 -0.01103 -0.01101 1.56453 D75 0.02975 -0.00011 0.00000 -0.00745 -0.00745 0.02230 D76 -2.76849 0.00036 0.00000 0.07233 0.07254 -2.69594 D77 -0.04133 0.00038 0.00000 0.01244 0.01240 -0.02893 D78 3.09134 0.00030 0.00000 0.01197 0.01193 3.10327 D79 -1.45170 0.00008 0.00000 0.01378 0.01397 -1.43773 D80 2.14990 -0.00037 0.00000 0.01296 0.01293 2.16283 D81 -0.05312 0.00033 0.00000 0.01446 0.01445 -0.03866 D82 -2.73470 -0.00012 0.00000 0.01365 0.01341 -2.72129 D83 2.71527 -0.00019 0.00000 -0.06959 -0.06908 2.64618 D84 0.03368 -0.00064 0.00000 -0.07041 -0.07012 -0.03644 D85 -0.08845 0.00031 0.00000 0.00501 0.00485 -0.08360 D86 -0.65241 0.00067 0.00000 0.01966 0.01826 -0.63415 D87 -1.70092 -0.00032 0.00000 -0.03823 -0.03790 -1.73882 D88 -2.26488 0.00005 0.00000 -0.02357 -0.02450 -2.28938 D89 1.86133 0.00024 0.00000 0.05631 0.05580 1.91713 D90 1.29737 0.00060 0.00000 0.07096 0.06920 1.36657 D91 0.06009 -0.00045 0.00000 -0.01702 -0.01700 0.04309 D92 2.77716 -0.00022 0.00000 -0.01972 -0.01975 2.75741 D93 -3.07022 -0.00035 0.00000 -0.01641 -0.01640 -3.08662 D94 -0.35315 -0.00012 0.00000 -0.01911 -0.01915 -0.37231 D95 -1.90054 -0.00002 0.00000 -0.00814 -0.00776 -1.90829 D96 -1.36338 -0.00022 0.00000 -0.01530 -0.01471 -1.37809 D97 1.75743 -0.00041 0.00000 -0.00853 -0.00837 1.74906 D98 2.29459 -0.00060 0.00000 -0.01569 -0.01533 2.27926 Item Value Threshold Converged? Maximum Force 0.004037 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.146691 0.001800 NO RMS Displacement 0.021274 0.001200 NO Predicted change in Energy=-2.014310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055326 0.009957 -0.042000 2 1 0 0.105453 -0.139811 1.049378 3 6 0 1.158689 0.522946 -0.720857 4 1 0 2.080673 0.785386 -0.179957 5 6 0 1.144406 0.487413 -2.114103 6 1 0 2.067957 0.669483 -2.683254 7 6 0 0.019209 -0.026104 -2.752018 8 1 0 0.041019 -0.190876 -3.842754 9 6 0 -1.310759 0.149036 -0.622937 10 6 0 -1.332586 0.119030 -2.144899 11 1 0 -1.732897 1.128811 -0.262536 12 1 0 -1.986185 -0.652313 -0.219775 13 1 0 -2.003821 -0.709540 -2.496705 14 1 0 -1.783461 1.075769 -2.530194 15 8 0 2.324950 -2.288425 -3.578735 16 6 0 1.736681 -2.227367 -2.510958 17 8 0 2.523469 -2.393316 -1.355210 18 6 0 0.315665 -2.024454 -2.108546 19 6 0 1.672561 -2.312461 -0.234445 20 6 0 0.284648 -2.044007 -0.699156 21 1 0 -0.500509 -2.281341 -2.785923 22 8 0 2.198122 -2.478956 0.854510 23 1 0 -0.573928 -2.289835 -0.070359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102746 0.000000 3 C 1.393347 2.163859 0.000000 4 H 2.173097 2.503746 1.100682 0.000000 5 C 2.389073 3.388281 1.393772 2.169402 0.000000 6 H 3.385540 4.294056 2.167774 2.506011 1.100013 7 C 2.710499 3.804074 2.392799 3.394650 1.391655 8 H 3.806084 4.892823 3.391898 4.304574 2.160040 9 C 1.490979 2.210368 2.499514 3.478934 2.892388 10 C 2.521980 3.512600 2.897843 3.994416 2.504424 11 H 2.120899 2.590377 2.989716 3.829892 3.481173 12 H 2.153595 2.499672 3.394489 4.313687 3.832500 13 H 3.283800 4.165133 3.830683 4.928003 3.389751 14 H 3.272340 4.225988 3.497937 4.532049 3.015245 15 O 4.789807 5.564363 4.175097 4.589082 3.353224 16 C 3.732068 4.437881 3.332081 3.824733 2.806834 17 O 3.686729 4.087436 3.281709 3.417811 3.282733 18 C 2.911566 3.683552 3.020864 3.837956 2.645055 19 C 2.836566 2.970595 2.922361 3.125089 3.413408 20 C 2.168688 2.591417 2.711765 3.391273 3.024789 21 H 3.617750 4.434284 3.857650 4.781043 3.289846 22 O 3.404408 3.144652 3.545930 3.426346 4.326931 23 H 2.384493 2.517533 3.367023 4.063975 3.852618 6 7 8 9 10 6 H 0.000000 7 C 2.164703 0.000000 8 H 2.488601 1.103327 0.000000 9 C 3.991427 2.516440 3.508570 0.000000 10 C 3.486619 1.488961 2.205798 1.522414 0.000000 11 H 4.529608 3.255952 4.207888 1.126077 2.173292 12 H 4.924626 3.290288 4.177135 1.122899 2.174457 13 H 4.303008 2.150562 2.502445 2.174510 1.122877 14 H 3.875812 2.124370 2.579909 2.172536 1.125651 15 O 3.101153 3.334367 3.112195 5.281698 4.607525 16 C 2.920817 2.802388 2.965846 4.301024 3.880718 17 O 3.369262 3.718344 4.147429 4.658442 4.669544 18 C 3.264676 2.120222 2.538684 3.094567 2.704177 19 C 3.878787 3.781425 4.492543 3.887170 4.311947 20 C 3.805241 2.890784 3.657274 2.713037 3.063388 21 H 3.913428 2.314595 2.404202 3.352872 2.620123 22 O 4.737656 4.875571 5.652671 4.626169 5.311486 23 H 4.750193 3.559155 4.360591 2.606982 3.268319 11 12 13 14 15 11 H 0.000000 12 H 1.799552 0.000000 13 H 2.905933 2.277717 0.000000 14 H 2.268842 2.892300 1.799169 0.000000 15 O 6.256261 5.704854 4.733067 5.412604 0.000000 16 C 5.325158 4.646509 4.036751 4.827264 1.220629 17 O 5.631693 4.965610 4.963312 5.653741 2.234832 18 C 4.188966 3.278527 2.694379 3.767691 2.503670 19 C 4.841517 4.017801 4.604667 5.356739 3.407413 20 C 3.785221 2.706159 3.201417 4.166866 3.537591 21 H 4.417624 3.383206 2.194118 3.602992 2.934590 22 O 5.451301 4.690324 5.658427 6.320229 4.439150 23 H 3.614870 2.167550 3.229409 4.340628 4.551066 16 17 18 19 20 16 C 0.000000 17 O 1.407952 0.000000 18 C 1.490770 2.361773 0.000000 19 C 2.279005 1.409502 2.331602 0.000000 20 C 2.329087 2.358971 1.409867 1.488061 0.000000 21 H 2.254670 3.347225 1.091316 3.351603 2.242185 22 O 3.406260 2.235185 3.539763 1.220557 2.502887 23 H 3.361449 3.354909 2.239645 2.252586 1.092231 21 22 23 21 H 0.000000 22 O 4.535903 0.000000 23 H 2.716570 2.928380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265072 -1.358715 0.389361 2 1 0 -1.101686 -2.448921 0.360998 3 6 0 -0.810712 -0.619660 1.479668 4 1 0 -0.293243 -1.111720 2.317285 5 6 0 -0.829930 0.770529 1.381652 6 1 0 -0.283158 1.385798 2.111387 7 6 0 -1.330863 1.345533 0.217547 8 1 0 -1.229332 2.433072 0.061728 9 6 0 -2.382012 -0.840750 -0.451577 10 6 0 -2.413535 0.677730 -0.556317 11 1 0 -3.345132 -1.203755 0.005234 12 1 0 -2.332403 -1.289189 -1.479849 13 1 0 -2.360159 0.983029 -1.635574 14 1 0 -3.399826 1.057717 -0.169108 15 8 0 1.876943 2.241246 0.057288 16 6 0 1.425993 1.148045 -0.245188 17 8 0 2.146276 0.028126 0.212307 18 6 0 0.248476 0.682411 -1.031974 19 6 0 1.489111 -1.130082 -0.249631 20 6 0 0.271668 -0.726995 -1.004401 21 1 0 -0.197714 1.315878 -1.800483 22 8 0 2.015115 -2.195662 0.028967 23 1 0 -0.182765 -1.399861 -1.734957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625532 0.8651390 0.6542495 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4648259679 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505704915716E-01 A.U. after 15 cycles Convg = 0.3125D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821285 0.001043464 0.000554290 2 1 -0.000038158 -0.000930537 -0.000362279 3 6 0.000671819 -0.000744143 0.002690677 4 1 -0.000111097 0.000017267 0.000117961 5 6 0.002607091 0.001383255 -0.000577822 6 1 0.000370532 0.002718754 -0.000599395 7 6 -0.001177853 0.000388441 -0.003467910 8 1 0.000128413 -0.000369066 -0.000235654 9 6 -0.000523655 0.000516961 0.000673084 10 6 -0.001255649 0.001769394 0.001089222 11 1 0.000125741 0.000180811 -0.000368779 12 1 0.000005466 0.000293829 0.000380657 13 1 -0.000057729 0.000134671 -0.000424703 14 1 0.000239972 0.000292235 0.000238560 15 8 0.000227951 0.000135295 -0.000152161 16 6 -0.000167053 -0.002964901 -0.000211662 17 8 0.000142833 -0.000211682 -0.000299271 18 6 0.001046962 0.001674706 0.000499249 19 6 -0.000871393 0.000658730 -0.000129278 20 6 -0.000091538 0.000819100 0.000986524 21 1 -0.000788809 -0.004699937 0.000072858 22 8 0.000042240 0.000340047 -0.000128580 23 1 0.000295200 -0.002446694 -0.000345587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699937 RMS 0.001172879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002902594 RMS 0.000484347 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05006 0.00079 0.00592 0.00816 0.01034 Eigenvalues --- 0.01211 0.01375 0.01482 0.01676 0.01863 Eigenvalues --- 0.01918 0.02254 0.02536 0.02563 0.03101 Eigenvalues --- 0.03378 0.03728 0.03850 0.04022 0.04318 Eigenvalues --- 0.05260 0.05303 0.05738 0.05988 0.06418 Eigenvalues --- 0.06699 0.07212 0.07273 0.07516 0.07722 Eigenvalues --- 0.09087 0.10983 0.11116 0.12192 0.13672 Eigenvalues --- 0.14784 0.16137 0.17166 0.18128 0.21786 Eigenvalues --- 0.26065 0.28676 0.30121 0.30916 0.31283 Eigenvalues --- 0.31453 0.34053 0.34620 0.35037 0.35403 Eigenvalues --- 0.37108 0.37337 0.37937 0.38626 0.39579 Eigenvalues --- 0.40622 0.42619 0.52852 0.60950 0.66409 Eigenvalues --- 0.73892 1.19201 1.20409 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D10 A5 1 -0.21005 -0.20891 -0.20208 0.19463 0.19235 D22 D83 D17 D39 A17 1 0.17977 -0.16994 0.16864 -0.16657 0.16387 RFO step: Lambda0=1.030568381D-05 Lambda=-1.35784153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01824332 RMS(Int)= 0.00031681 Iteration 2 RMS(Cart)= 0.00029368 RMS(Int)= 0.00015526 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00023 0.00000 -0.00001 -0.00001 2.08387 R2 2.63304 0.00069 0.00000 0.00026 0.00017 2.63321 R3 2.81754 0.00001 0.00000 -0.00057 -0.00073 2.81681 R4 4.50604 0.00012 0.00000 0.08075 0.08081 4.58685 R5 2.07999 -0.00003 0.00000 -0.00069 -0.00069 2.07930 R6 2.63385 0.00290 0.00000 0.01195 0.01200 2.64585 R7 2.07872 0.00056 0.00000 -0.00589 -0.00578 2.07295 R8 2.62985 0.00269 0.00000 0.00563 0.00558 2.63543 R9 4.99843 0.00109 0.00000 0.06202 0.06236 5.06079 R10 5.51954 0.00176 0.00000 0.17424 0.17391 5.69346 R11 2.08499 0.00029 0.00000 -0.00093 -0.00093 2.08406 R12 2.81373 0.00077 0.00000 0.00739 0.00715 2.82088 R13 4.37395 0.00125 0.00000 0.10861 0.10880 4.48275 R14 2.87695 0.00072 0.00000 0.00200 0.00213 2.87907 R15 2.12798 -0.00001 0.00000 -0.00001 -0.00001 2.12796 R16 2.12197 -0.00008 0.00000 -0.00093 -0.00093 2.12104 R17 4.92648 0.00081 0.00000 0.08384 0.08385 5.01033 R18 2.12193 0.00007 0.00000 -0.00048 -0.00048 2.12145 R19 2.12717 0.00007 0.00000 0.00043 0.00043 2.12760 R20 4.95132 0.00218 0.00000 0.09774 0.09779 5.04910 R21 2.30666 0.00024 0.00000 -0.00013 -0.00013 2.30653 R22 2.66064 -0.00018 0.00000 0.00110 0.00114 2.66178 R23 2.81715 0.00033 0.00000 -0.00377 -0.00375 2.81340 R24 2.66357 0.00042 0.00000 -0.00041 -0.00040 2.66317 R25 2.66426 0.00020 0.00000 -0.00272 -0.00292 2.66134 R26 2.06229 0.00122 0.00000 0.00473 0.00474 2.06703 R27 2.81203 -0.00072 0.00000 0.00077 0.00074 2.81277 R28 2.30652 -0.00014 0.00000 0.00022 0.00022 2.30674 R29 2.06402 0.00021 0.00000 0.00108 0.00103 2.06505 A1 2.09001 0.00003 0.00000 0.00406 0.00408 2.09409 A2 2.02632 -0.00003 0.00000 0.00133 0.00135 2.02767 A3 1.46337 -0.00023 0.00000 -0.02062 -0.02052 1.44284 A4 2.09598 0.00008 0.00000 -0.00325 -0.00330 2.09268 A5 2.16310 -0.00024 0.00000 0.00872 0.00869 2.17179 A6 2.10793 -0.00015 0.00000 0.00142 0.00140 2.10933 A7 2.05955 0.00006 0.00000 0.00018 0.00019 2.05975 A8 2.10122 0.00011 0.00000 -0.00117 -0.00118 2.10004 A9 2.09947 0.00038 0.00000 -0.00238 -0.00297 2.09650 A10 2.06679 -0.00046 0.00000 -0.00358 -0.00374 2.06305 A11 1.59612 -0.00067 0.00000 -0.00635 -0.00641 1.58971 A12 2.09755 0.00009 0.00000 0.01421 0.01408 2.11163 A13 2.00570 0.00038 0.00000 0.04922 0.04934 2.05504 A14 0.92381 0.00016 0.00000 -0.00480 -0.00500 0.91882 A15 2.08550 0.00025 0.00000 0.00328 0.00327 2.08877 A16 2.10735 -0.00075 0.00000 -0.01052 -0.01048 2.09687 A17 2.15052 -0.00053 0.00000 0.00189 0.00197 2.15250 A18 2.02150 0.00056 0.00000 0.00698 0.00696 2.02846 A19 1.41461 0.00036 0.00000 -0.00009 -0.00007 1.41454 A20 1.98320 0.00033 0.00000 -0.00513 -0.00527 1.97793 A21 1.87542 0.00009 0.00000 0.00199 0.00198 1.87740 A22 1.92267 -0.00019 0.00000 0.00208 0.00204 1.92471 A23 1.90893 -0.00018 0.00000 -0.00524 -0.00518 1.90376 A24 1.91372 -0.00009 0.00000 0.00367 0.00378 1.91750 A25 1.76961 -0.00007 0.00000 -0.00500 -0.00509 1.76453 A26 1.85514 0.00002 0.00000 0.00302 0.00302 1.85816 A27 2.59076 0.00025 0.00000 0.01044 0.01048 2.60123 A28 0.95976 0.00017 0.00000 0.00078 0.00086 0.96061 A29 1.97853 0.00066 0.00000 0.00601 0.00602 1.98455 A30 1.92094 -0.00042 0.00000 -0.00479 -0.00491 1.91603 A31 1.88276 -0.00006 0.00000 -0.00510 -0.00509 1.87767 A32 1.91381 -0.00008 0.00000 0.00407 0.00410 1.91792 A33 1.90835 -0.00022 0.00000 -0.00525 -0.00521 1.90314 A34 1.83184 -0.00021 0.00000 -0.01253 -0.01258 1.81926 A35 1.85510 0.00008 0.00000 0.00483 0.00485 1.85995 A36 0.97300 0.00017 0.00000 -0.00268 -0.00243 0.97057 A37 2.53592 0.00043 0.00000 0.01747 0.01750 2.55342 A38 2.02959 0.00005 0.00000 -0.00106 -0.00107 2.02852 A39 2.34946 0.00029 0.00000 0.00334 0.00333 2.35280 A40 1.90406 -0.00033 0.00000 -0.00216 -0.00220 1.90187 A41 1.88452 0.00001 0.00000 -0.00012 -0.00017 1.88435 A42 1.40000 -0.00007 0.00000 0.00622 0.00623 1.40623 A43 1.59296 0.00017 0.00000 -0.00120 -0.00117 1.59179 A44 2.04492 0.00043 0.00000 0.03153 0.03178 2.07670 A45 1.86390 0.00029 0.00000 0.00482 0.00480 1.86870 A46 2.10982 -0.00007 0.00000 -0.00977 -0.01005 2.09977 A47 2.21526 -0.00044 0.00000 -0.01241 -0.01293 2.20233 A48 1.90191 0.00029 0.00000 0.00130 0.00120 1.90311 A49 2.02823 -0.00021 0.00000 -0.00051 -0.00046 2.02777 A50 2.35300 -0.00008 0.00000 -0.00079 -0.00075 2.35225 A51 1.86938 -0.00023 0.00000 -0.00300 -0.00297 1.86642 A52 2.20921 -0.00015 0.00000 -0.01317 -0.01364 2.19557 A53 2.10922 0.00032 0.00000 0.00118 0.00099 2.11021 A54 1.15231 -0.00005 0.00000 -0.02745 -0.02762 1.12469 A55 1.44043 -0.00040 0.00000 -0.03104 -0.03116 1.40927 A56 1.13992 -0.00006 0.00000 -0.03084 -0.03094 1.10898 A57 1.46016 -0.00011 0.00000 -0.03087 -0.03105 1.42911 D1 -0.00460 -0.00033 0.00000 -0.02832 -0.02831 -0.03291 D2 2.95564 -0.00013 0.00000 -0.02582 -0.02586 2.92977 D3 2.72622 -0.00013 0.00000 -0.02213 -0.02206 2.70416 D4 -0.59673 0.00006 0.00000 -0.01963 -0.01961 -0.61634 D5 -1.81335 0.00015 0.00000 -0.00896 -0.00903 -1.82238 D6 1.14689 0.00034 0.00000 -0.00646 -0.00658 1.14031 D7 -2.97276 0.00042 0.00000 0.02207 0.02209 -2.95066 D8 1.19616 0.00037 0.00000 0.03053 0.03054 1.22669 D9 -0.81769 0.00040 0.00000 0.02474 0.02477 -0.79291 D10 0.56519 0.00021 0.00000 0.01542 0.01539 0.58059 D11 -1.54908 0.00017 0.00000 0.02388 0.02384 -1.52524 D12 2.72026 0.00020 0.00000 0.01810 0.01807 2.73834 D13 -2.18392 -0.00006 0.00000 0.00952 0.00949 -2.17443 D14 -0.05573 -0.00026 0.00000 0.00214 0.00210 -0.05363 D15 -2.90448 -0.00030 0.00000 -0.04285 -0.04273 -2.94721 D16 0.02730 -0.00023 0.00000 0.00297 0.00289 0.03019 D17 -0.80674 -0.00016 0.00000 0.01171 0.01184 -0.79490 D18 0.05648 -0.00014 0.00000 -0.04008 -0.04001 0.01647 D19 2.98826 -0.00007 0.00000 0.00574 0.00561 2.99387 D20 2.15422 0.00000 0.00000 0.01448 0.01455 2.16877 D21 -2.99685 0.00019 0.00000 0.01193 0.01191 -2.98493 D22 0.55097 -0.00009 0.00000 0.01101 0.01099 0.56196 D23 -1.26870 0.00050 0.00000 0.01556 0.01564 -1.25307 D24 -0.06483 0.00029 0.00000 0.05564 0.05581 -0.00902 D25 -2.80020 0.00002 0.00000 0.05472 0.05488 -2.74531 D26 1.66332 0.00060 0.00000 0.05927 0.05953 1.72285 D27 -1.80797 -0.00023 0.00000 0.00161 0.00148 -1.80649 D28 1.73985 -0.00051 0.00000 0.00069 0.00055 1.74040 D29 -0.07982 0.00008 0.00000 0.00524 0.00520 -0.07463 D30 -1.84614 -0.00028 0.00000 -0.00613 -0.00604 -1.85218 D31 0.01830 -0.00001 0.00000 -0.00121 -0.00116 0.01714 D32 2.34617 -0.00021 0.00000 -0.00117 -0.00129 2.34488 D33 0.32885 -0.00010 0.00000 0.00472 0.00489 0.33374 D34 2.19329 0.00017 0.00000 0.00964 0.00977 2.20306 D35 -1.76202 -0.00003 0.00000 0.00968 0.00964 -1.75238 D36 2.25058 -0.00019 0.00000 -0.00947 -0.00940 2.24118 D37 -2.16816 0.00007 0.00000 -0.00455 -0.00452 -2.17268 D38 0.15971 -0.00012 0.00000 -0.00452 -0.00464 0.15506 D39 -0.53240 -0.00002 0.00000 -0.01474 -0.01476 -0.54717 D40 -2.68290 -0.00008 0.00000 -0.02075 -0.02073 -2.70363 D41 1.58331 0.00008 0.00000 -0.02109 -0.02108 1.56223 D42 3.00127 -0.00023 0.00000 -0.01499 -0.01502 2.98625 D43 0.85077 -0.00029 0.00000 -0.02100 -0.02099 0.82978 D44 -1.16621 -0.00013 0.00000 -0.02135 -0.02133 -1.18754 D45 0.16958 -0.00021 0.00000 -0.00802 -0.00804 0.16154 D46 2.25541 0.00022 0.00000 -0.00375 -0.00375 2.25166 D47 -0.01285 0.00007 0.00000 0.00201 0.00202 -0.01083 D48 2.14156 -0.00007 0.00000 0.00312 0.00305 2.14461 D49 -2.11411 -0.00014 0.00000 0.00824 0.00822 -2.10589 D50 1.12136 -0.00019 0.00000 0.00880 0.00859 1.12995 D51 2.08255 0.00027 0.00000 -0.00255 -0.00253 2.08002 D52 -2.04622 0.00014 0.00000 -0.00143 -0.00151 -2.04772 D53 -0.01871 0.00006 0.00000 0.00369 0.00367 -0.01504 D54 -3.06642 0.00002 0.00000 0.00424 0.00403 -3.06239 D55 -2.17279 0.00014 0.00000 0.00018 0.00028 -2.17251 D56 -0.01838 0.00001 0.00000 0.00129 0.00131 -0.01707 D57 2.00913 -0.00006 0.00000 0.00641 0.00648 2.01561 D58 -1.03858 -0.00011 0.00000 0.00697 0.00684 -1.03174 D59 -1.18376 0.00030 0.00000 -0.00044 -0.00033 -1.18408 D60 0.97066 0.00016 0.00000 0.00067 0.00070 0.97136 D61 2.99817 0.00009 0.00000 0.00579 0.00587 3.00404 D62 -0.04954 0.00004 0.00000 0.00635 0.00624 -0.04331 D63 0.98579 0.00039 0.00000 0.01502 0.01471 1.00050 D64 -2.38193 0.00033 0.00000 0.01456 0.01440 -2.36753 D65 2.83793 0.00033 0.00000 0.02286 0.02274 2.86067 D66 -0.89081 -0.00034 0.00000 -0.02467 -0.02445 -0.91527 D67 -2.70322 -0.00039 0.00000 -0.03728 -0.03723 -2.74045 D68 2.40678 -0.00031 0.00000 -0.01949 -0.01943 2.38735 D69 -3.12593 -0.00005 0.00000 -0.01371 -0.01369 -3.13962 D70 0.00475 0.00014 0.00000 -0.00449 -0.00444 0.00031 D71 -1.59081 -0.00004 0.00000 0.00425 0.00426 -1.58655 D72 -3.13304 -0.00015 0.00000 0.00448 0.00443 -3.12861 D73 0.43190 0.00042 0.00000 0.04377 0.04383 0.47573 D74 1.56453 -0.00027 0.00000 -0.00731 -0.00738 1.55715 D75 0.02230 -0.00038 0.00000 -0.00708 -0.00721 0.01509 D76 -2.69594 0.00019 0.00000 0.03220 0.03219 -2.66376 D77 -0.02893 0.00013 0.00000 0.01397 0.01400 -0.01493 D78 3.10327 -0.00002 0.00000 0.01355 0.01347 3.11674 D79 -1.43773 0.00047 0.00000 0.00916 0.00927 -1.42846 D80 2.16283 0.00052 0.00000 0.04200 0.04187 2.20470 D81 -0.03866 0.00045 0.00000 0.01515 0.01528 -0.02338 D82 -2.72129 0.00050 0.00000 0.04800 0.04788 -2.67341 D83 2.64618 -0.00003 0.00000 -0.02597 -0.02577 2.62041 D84 -0.03644 0.00001 0.00000 0.00687 0.00683 -0.02961 D85 -0.08360 -0.00001 0.00000 0.00353 0.00351 -0.08009 D86 -0.63415 -0.00014 0.00000 0.01061 0.01018 -0.62398 D87 -1.73882 -0.00016 0.00000 -0.01929 -0.01917 -1.75799 D88 -2.28938 -0.00029 0.00000 -0.01221 -0.01250 -2.30188 D89 1.91713 0.00032 0.00000 0.02388 0.02356 1.94070 D90 1.36657 0.00019 0.00000 0.03096 0.03024 1.39681 D91 0.04309 -0.00038 0.00000 -0.01858 -0.01865 0.02444 D92 2.75741 -0.00056 0.00000 -0.05361 -0.05389 2.70352 D93 -3.08662 -0.00019 0.00000 -0.01805 -0.01799 -3.10461 D94 -0.37231 -0.00037 0.00000 -0.05309 -0.05322 -0.42553 D95 -1.90829 -0.00049 0.00000 -0.02889 -0.02863 -1.93693 D96 -1.37809 -0.00054 0.00000 -0.03775 -0.03708 -1.41518 D97 1.74906 -0.00028 0.00000 0.00972 0.00980 1.75886 D98 2.27926 -0.00034 0.00000 0.00086 0.00134 2.28061 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.130641 0.001800 NO RMS Displacement 0.018269 0.001200 NO Predicted change in Energy=-7.591706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057164 0.006027 -0.044103 2 1 0 0.109943 -0.170597 1.043119 3 6 0 1.156103 0.535377 -0.717741 4 1 0 2.072221 0.810834 -0.174100 5 6 0 1.147268 0.503582 -2.117474 6 1 0 2.059702 0.738615 -2.679198 7 6 0 0.025139 -0.021584 -2.757761 8 1 0 0.049499 -0.196420 -3.846378 9 6 0 -1.309445 0.153164 -0.620815 10 6 0 -1.327231 0.129281 -2.144064 11 1 0 -1.725141 1.136723 -0.263264 12 1 0 -1.989209 -0.644449 -0.218903 13 1 0 -2.002113 -0.691899 -2.505287 14 1 0 -1.766186 1.094931 -2.521475 15 8 0 2.315154 -2.315266 -3.580512 16 6 0 1.727788 -2.251249 -2.512489 17 8 0 2.518166 -2.407457 -1.357100 18 6 0 0.311403 -2.040659 -2.105072 19 6 0 1.671949 -2.306659 -0.234668 20 6 0 0.279822 -2.054537 -0.697175 21 1 0 -0.504309 -2.333868 -2.772226 22 8 0 2.203524 -2.448087 0.855042 23 1 0 -0.576530 -2.336776 -0.079793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102739 0.000000 3 C 1.393437 2.166444 0.000000 4 H 2.173722 2.509056 1.100316 0.000000 5 C 2.394735 3.394099 1.400122 2.174085 0.000000 6 H 3.389774 4.299287 2.169126 2.506170 1.096956 7 C 2.713987 3.804745 2.398117 3.399819 1.394610 8 H 3.807668 4.889939 3.398304 4.311797 2.164303 9 C 1.490593 2.210919 2.496880 3.473867 2.897968 10 C 2.518249 3.509064 2.892448 3.987674 2.502788 11 H 2.122055 2.604468 2.978210 3.812363 3.477023 12 H 2.154371 2.494729 3.396147 4.314518 3.841878 13 H 3.284076 4.162178 3.830908 4.928777 3.390896 14 H 3.263081 4.222293 3.479415 4.508243 3.000187 15 O 4.795113 5.553425 4.202978 4.629813 3.383836 16 C 3.738878 4.425933 3.363514 3.868211 2.842910 17 O 3.688549 4.069906 3.305188 3.457709 3.306309 18 C 2.915674 3.667265 3.045352 3.867835 2.678056 19 C 2.827076 2.938599 2.928588 3.143668 3.423113 20 C 2.173017 2.570353 2.734218 3.420037 3.051832 21 H 3.637722 4.428759 3.900057 4.824720 3.347765 22 O 3.382011 3.099261 3.531544 3.420080 4.320171 23 H 2.427255 2.534662 3.414419 4.114879 3.897596 6 7 8 9 10 6 H 0.000000 7 C 2.173366 0.000000 8 H 2.505498 1.102837 0.000000 9 C 3.991346 2.525507 3.517555 0.000000 10 C 3.482667 1.492745 2.213445 1.523539 0.000000 11 H 4.507800 3.260011 4.214893 1.126071 2.170410 12 H 4.935544 3.300205 4.185168 1.122407 2.177870 13 H 4.309868 2.150074 2.500627 2.178338 1.122625 14 H 3.845681 2.123978 2.592232 2.169803 1.125878 15 O 3.194341 3.343959 3.113420 5.290621 4.615860 16 C 3.012847 2.816128 2.969552 4.310964 3.890475 17 O 3.443240 3.724167 4.144817 4.663636 4.673481 18 C 3.333247 2.141171 2.549893 3.105322 2.719427 19 C 3.924254 3.781474 4.486636 3.884398 4.309834 20 C 3.859804 2.905817 3.663758 2.721313 3.073299 21 H 4.002870 2.372169 2.455441 3.385578 2.671871 22 O 4.760946 4.866788 5.640317 4.613634 5.301292 23 H 4.812968 3.590770 4.377236 2.651353 3.302454 11 12 13 14 15 11 H 0.000000 12 H 1.801186 0.000000 13 H 2.906414 2.286913 0.000000 14 H 2.258971 2.894309 1.802411 0.000000 15 O 6.264531 5.711356 4.736056 5.422946 0.000000 16 C 5.334799 4.653859 4.042745 4.837857 1.220562 17 O 5.635897 4.971933 4.969346 5.654924 2.234564 18 C 4.199467 3.286313 2.707708 3.784402 2.503468 19 C 4.837139 4.020854 4.611062 5.349867 3.407119 20 C 3.793718 2.713963 3.214542 4.175329 3.538953 21 H 4.453125 3.402723 2.238467 3.662223 2.933095 22 O 5.434693 4.688868 5.662455 6.301782 4.438946 23 H 3.663081 2.208842 3.258977 4.376495 4.540632 16 17 18 19 20 16 C 0.000000 17 O 1.408553 0.000000 18 C 1.488786 2.358772 0.000000 19 C 2.279179 1.409289 2.328144 0.000000 20 C 2.330378 2.360134 1.408320 1.488454 0.000000 21 H 2.248677 3.338166 1.093825 3.343059 2.235783 22 O 3.406660 2.234775 3.536721 1.220673 2.502976 23 H 3.351896 3.348679 2.231113 2.254007 1.092776 21 22 23 21 H 0.000000 22 O 4.527967 0.000000 23 H 2.693403 2.935133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270555 -1.353807 0.367673 2 1 0 -1.092355 -2.440664 0.312709 3 6 0 -0.834648 -0.631911 1.476960 4 1 0 -0.338821 -1.136775 2.319554 5 6 0 -0.844824 0.765910 1.397384 6 1 0 -0.344225 1.364810 2.168118 7 6 0 -1.324310 1.356066 0.228304 8 1 0 -1.207456 2.442249 0.077311 9 6 0 -2.384539 -0.826865 -0.470920 10 6 0 -2.408885 0.694147 -0.555181 11 1 0 -3.350637 -1.185857 -0.017253 12 1 0 -2.335485 -1.265285 -1.502996 13 1 0 -2.354028 1.018098 -1.628649 14 1 0 -3.393180 1.068398 -0.156806 15 8 0 1.898824 2.231840 0.065547 16 6 0 1.443252 1.143498 -0.247083 17 8 0 2.150593 0.016552 0.215175 18 6 0 0.267420 0.686131 -1.037474 19 6 0 1.480927 -1.135367 -0.243875 20 6 0 0.279042 -0.722014 -1.018540 21 1 0 -0.144845 1.317931 -1.829508 22 8 0 1.986969 -2.206209 0.051525 23 1 0 -0.147337 -1.375085 -1.783953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568284 0.8616169 0.6533370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8816418777 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512499477711E-01 A.U. after 14 cycles Convg = 0.6683D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952803 -0.000630914 0.000734591 2 1 0.000066824 0.000097218 -0.000236898 3 6 0.000069913 -0.002438391 -0.003809665 4 1 0.000041033 -0.000258111 -0.000013116 5 6 -0.003104857 0.001497422 0.005492896 6 1 0.001603484 0.000909890 -0.001658651 7 6 0.000207347 0.000205217 0.001284286 8 1 -0.000192181 -0.000278376 0.000222751 9 6 0.000560672 -0.000118103 -0.001264805 10 6 0.000967055 0.000356472 -0.000644969 11 1 0.000125659 -0.000039192 0.000094442 12 1 0.000113007 0.000140982 0.000177221 13 1 -0.000134550 0.000224126 -0.000006792 14 1 0.000086946 -0.000096413 -0.000078217 15 8 0.000010367 -0.000420965 -0.000222873 16 6 0.001197820 -0.000639624 0.000196885 17 8 0.000222842 -0.000005934 -0.000093004 18 6 -0.001747678 0.000507956 -0.002578469 19 6 -0.000405621 0.000185131 0.000726803 20 6 0.000763523 0.000884748 0.000887331 21 1 -0.000035796 -0.000710613 0.000429927 22 8 -0.000018946 0.000241839 -0.000150166 23 1 0.000555940 0.000385634 0.000510490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492896 RMS 0.001158704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003433809 RMS 0.000438903 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05019 0.00071 0.00615 0.00709 0.01045 Eigenvalues --- 0.01228 0.01355 0.01477 0.01663 0.01864 Eigenvalues --- 0.01964 0.02249 0.02534 0.02569 0.03100 Eigenvalues --- 0.03367 0.03722 0.03845 0.04005 0.04307 Eigenvalues --- 0.05251 0.05304 0.05738 0.05911 0.06402 Eigenvalues --- 0.06660 0.07187 0.07254 0.07490 0.07720 Eigenvalues --- 0.09058 0.10922 0.11108 0.12182 0.13584 Eigenvalues --- 0.14739 0.16067 0.17099 0.18102 0.21563 Eigenvalues --- 0.25928 0.28594 0.30020 0.30871 0.31282 Eigenvalues --- 0.31445 0.34039 0.34623 0.35019 0.35389 Eigenvalues --- 0.37092 0.37333 0.37898 0.38596 0.39492 Eigenvalues --- 0.40575 0.42517 0.52853 0.60814 0.66396 Eigenvalues --- 0.73853 1.19201 1.20405 Eigenvectors required to have negative eigenvalues: D4 R4 R13 D10 A5 1 -0.20309 -0.20233 -0.20012 0.19541 0.19137 D22 D83 D17 D39 A17 1 0.18088 -0.17158 0.16855 -0.16776 0.16327 RFO step: Lambda0=9.977747808D-06 Lambda=-3.63997616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01839130 RMS(Int)= 0.00025937 Iteration 2 RMS(Cart)= 0.00030581 RMS(Int)= 0.00011421 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08387 -0.00025 0.00000 -0.00165 -0.00165 2.08223 R2 2.63321 -0.00043 0.00000 0.00391 0.00404 2.63725 R3 2.81681 -0.00059 0.00000 0.00788 0.00794 2.82476 R4 4.58685 -0.00129 0.00000 0.00550 0.00568 4.59253 R5 2.07930 -0.00004 0.00000 0.00217 0.00217 2.08147 R6 2.64585 -0.00343 0.00000 -0.01176 -0.01175 2.63410 R7 2.07295 0.00221 0.00000 0.00804 0.00806 2.08100 R8 2.63543 -0.00066 0.00000 -0.00883 -0.00895 2.62648 R9 5.06079 -0.00034 0.00000 0.04119 0.04120 5.10199 R10 5.69346 0.00050 0.00000 0.05634 0.05630 5.74976 R11 2.08406 -0.00018 0.00000 -0.00063 -0.00063 2.08343 R12 2.82088 -0.00138 0.00000 -0.01329 -0.01353 2.80735 R13 4.48275 0.00044 0.00000 0.04298 0.04311 4.52586 R14 2.87907 -0.00044 0.00000 0.00057 0.00051 2.87958 R15 2.12796 -0.00005 0.00000 -0.00005 -0.00005 2.12792 R16 2.12104 -0.00011 0.00000 -0.00063 -0.00063 2.12041 R17 5.01033 0.00008 0.00000 0.01645 0.01630 5.02663 R18 2.12145 -0.00008 0.00000 -0.00053 -0.00053 2.12092 R19 2.12760 -0.00009 0.00000 0.00026 0.00026 2.12786 R20 5.04910 0.00015 0.00000 0.03742 0.03740 5.08651 R21 2.30653 0.00022 0.00000 -0.00006 -0.00006 2.30647 R22 2.66178 0.00027 0.00000 -0.00009 -0.00007 2.66171 R23 2.81340 0.00125 0.00000 0.00502 0.00503 2.81842 R24 2.66317 0.00042 0.00000 -0.00027 -0.00026 2.66291 R25 2.66134 0.00108 0.00000 0.00228 0.00230 2.66364 R26 2.06703 -0.00036 0.00000 -0.00017 -0.00009 2.06694 R27 2.81277 -0.00024 0.00000 -0.00235 -0.00237 2.81040 R28 2.30674 -0.00017 0.00000 -0.00005 -0.00005 2.30669 R29 2.06505 0.00021 0.00000 0.00667 0.00665 2.07170 A1 2.09409 0.00023 0.00000 0.00188 0.00178 2.09586 A2 2.02767 0.00046 0.00000 0.00895 0.00898 2.03666 A3 1.44284 -0.00029 0.00000 -0.00411 -0.00407 1.43877 A4 2.09268 -0.00069 0.00000 -0.00287 -0.00303 2.08965 A5 2.17179 -0.00007 0.00000 -0.01544 -0.01537 2.15641 A6 2.10933 -0.00039 0.00000 -0.00359 -0.00362 2.10571 A7 2.05975 0.00075 0.00000 0.01112 0.01088 2.07062 A8 2.10004 -0.00030 0.00000 -0.00341 -0.00343 2.09661 A9 2.09650 0.00014 0.00000 0.01144 0.01151 2.10801 A10 2.06305 0.00011 0.00000 -0.00323 -0.00358 2.05947 A11 1.58971 -0.00005 0.00000 -0.00909 -0.00908 1.58063 A12 2.11163 -0.00031 0.00000 -0.01056 -0.01038 2.10125 A13 2.05504 -0.00025 0.00000 0.00561 0.00561 2.06065 A14 0.91882 -0.00005 0.00000 -0.01386 -0.01401 0.90481 A15 2.08877 0.00024 0.00000 0.00604 0.00604 2.09481 A16 2.09687 0.00005 0.00000 -0.01073 -0.01082 2.08605 A17 2.15250 0.00005 0.00000 0.01902 0.01909 2.17159 A18 2.02846 -0.00036 0.00000 -0.00018 -0.00015 2.02830 A19 1.41454 -0.00021 0.00000 -0.01023 -0.01026 1.40428 A20 1.97793 0.00009 0.00000 -0.00334 -0.00363 1.97430 A21 1.87740 0.00017 0.00000 0.00246 0.00251 1.87990 A22 1.92471 -0.00035 0.00000 0.00271 0.00273 1.92744 A23 1.90376 -0.00018 0.00000 -0.00262 -0.00241 1.90134 A24 1.91750 0.00031 0.00000 0.00304 0.00311 1.92062 A25 1.76453 0.00044 0.00000 0.02026 0.02000 1.78453 A26 1.85816 -0.00005 0.00000 -0.00232 -0.00236 1.85580 A27 2.60123 -0.00022 0.00000 -0.01789 -0.01781 2.58342 A28 0.96061 0.00003 0.00000 -0.00633 -0.00618 0.95443 A29 1.98455 -0.00037 0.00000 0.00542 0.00506 1.98961 A30 1.91603 0.00031 0.00000 -0.00255 -0.00264 1.91339 A31 1.87767 0.00000 0.00000 -0.00610 -0.00586 1.87181 A32 1.91792 0.00005 0.00000 0.00065 0.00083 1.91874 A33 1.90314 0.00013 0.00000 -0.00101 -0.00086 1.90227 A34 1.81926 -0.00006 0.00000 -0.02068 -0.02092 1.79834 A35 1.85995 -0.00011 0.00000 0.00337 0.00328 1.86323 A36 0.97057 0.00006 0.00000 0.00806 0.00835 0.97892 A37 2.55342 -0.00006 0.00000 0.02249 0.02260 2.57602 A38 2.02852 0.00007 0.00000 -0.00063 -0.00063 2.02789 A39 2.35280 -0.00001 0.00000 -0.00329 -0.00329 2.34951 A40 1.90187 -0.00006 0.00000 0.00391 0.00391 1.90577 A41 1.88435 0.00024 0.00000 -0.00015 -0.00014 1.88420 A42 1.40623 0.00015 0.00000 0.00056 0.00052 1.40675 A43 1.59179 -0.00070 0.00000 -0.00973 -0.00975 1.58204 A44 2.07670 0.00037 0.00000 0.01626 0.01623 2.09293 A45 1.86870 -0.00055 0.00000 -0.00842 -0.00844 1.86026 A46 2.09977 0.00017 0.00000 -0.00037 -0.00037 2.09940 A47 2.20233 0.00037 0.00000 0.00290 0.00285 2.20518 A48 1.90311 -0.00002 0.00000 -0.00235 -0.00239 1.90072 A49 2.02777 -0.00002 0.00000 0.00052 0.00053 2.02829 A50 2.35225 0.00003 0.00000 0.00190 0.00191 2.35416 A51 1.86642 0.00038 0.00000 0.00715 0.00719 1.87360 A52 2.19557 -0.00010 0.00000 -0.00432 -0.00443 2.19115 A53 2.11021 -0.00028 0.00000 -0.00012 -0.00006 2.11015 A54 1.12469 -0.00035 0.00000 -0.01852 -0.01863 1.10606 A55 1.40927 -0.00031 0.00000 -0.01298 -0.01322 1.39605 A56 1.10898 -0.00031 0.00000 0.00987 0.00979 1.11877 A57 1.42911 -0.00045 0.00000 0.00025 0.00008 1.42918 D1 -0.03291 0.00000 0.00000 -0.01593 -0.01584 -0.04875 D2 2.92977 0.00036 0.00000 0.00974 0.00991 2.93968 D3 2.70416 0.00011 0.00000 0.00847 0.00854 2.71270 D4 -0.61634 0.00046 0.00000 0.03413 0.03429 -0.58205 D5 -1.82238 0.00028 0.00000 -0.00016 -0.00022 -1.82260 D6 1.14031 0.00063 0.00000 0.02550 0.02553 1.16583 D7 -2.95066 -0.00013 0.00000 -0.01877 -0.01859 -2.96925 D8 1.22669 -0.00008 0.00000 -0.01509 -0.01502 1.21167 D9 -0.79291 0.00007 0.00000 -0.01515 -0.01508 -0.80799 D10 0.58059 -0.00019 0.00000 -0.04080 -0.04066 0.53992 D11 -1.52524 -0.00014 0.00000 -0.03712 -0.03710 -1.56234 D12 2.73834 0.00001 0.00000 -0.03718 -0.03715 2.70118 D13 -2.17443 0.00014 0.00000 -0.00913 -0.00917 -2.18360 D14 -0.05363 0.00020 0.00000 -0.01394 -0.01384 -0.06747 D15 -2.94721 -0.00011 0.00000 -0.01740 -0.01744 -2.96465 D16 0.03019 -0.00054 0.00000 -0.03432 -0.03444 -0.00424 D17 -0.79490 -0.00039 0.00000 -0.01234 -0.01236 -0.80726 D18 0.01647 0.00023 0.00000 0.00809 0.00814 0.02461 D19 2.99387 -0.00020 0.00000 -0.00883 -0.00886 2.98501 D20 2.16877 -0.00005 0.00000 0.01315 0.01322 2.18200 D21 -2.98493 0.00040 0.00000 0.02954 0.02940 -2.95554 D22 0.56196 0.00066 0.00000 0.04321 0.04298 0.60494 D23 -1.25307 0.00033 0.00000 0.03303 0.03304 -1.22002 D24 -0.00902 0.00001 0.00000 0.01463 0.01462 0.00560 D25 -2.74531 0.00027 0.00000 0.02830 0.02820 -2.71711 D26 1.72285 -0.00006 0.00000 0.01812 0.01826 1.74111 D27 -1.80649 0.00016 0.00000 0.00646 0.00630 -1.80019 D28 1.74040 0.00042 0.00000 0.02013 0.01988 1.76028 D29 -0.07463 0.00009 0.00000 0.00995 0.00994 -0.06468 D30 -1.85218 0.00042 0.00000 -0.00673 -0.00677 -1.85895 D31 0.01714 -0.00002 0.00000 -0.01366 -0.01370 0.00344 D32 2.34488 0.00010 0.00000 -0.00861 -0.00874 2.33615 D33 0.33374 0.00045 0.00000 0.00320 0.00325 0.33699 D34 2.20306 0.00001 0.00000 -0.00373 -0.00368 2.19938 D35 -1.75238 0.00013 0.00000 0.00132 0.00128 -1.75110 D36 2.24118 0.00019 0.00000 -0.01795 -0.01799 2.22320 D37 -2.17268 -0.00025 0.00000 -0.02488 -0.02492 -2.19760 D38 0.15506 -0.00012 0.00000 -0.01983 -0.01996 0.13511 D39 -0.54717 -0.00001 0.00000 -0.04728 -0.04729 -0.59446 D40 -2.70363 -0.00004 0.00000 -0.05011 -0.05001 -2.75364 D41 1.56223 -0.00008 0.00000 -0.04940 -0.04931 1.51292 D42 2.98625 0.00011 0.00000 -0.03557 -0.03573 2.95052 D43 0.82978 0.00007 0.00000 -0.03840 -0.03844 0.79134 D44 -1.18754 0.00004 0.00000 -0.03770 -0.03775 -1.22529 D45 0.16154 -0.00016 0.00000 -0.02062 -0.02074 0.14080 D46 2.25166 0.00000 0.00000 -0.01643 -0.01656 2.23510 D47 -0.01083 -0.00031 0.00000 0.04092 0.04102 0.03019 D48 2.14461 -0.00013 0.00000 0.04201 0.04187 2.18648 D49 -2.10589 -0.00016 0.00000 0.04585 0.04579 -2.06009 D50 1.12995 -0.00018 0.00000 0.03891 0.03869 1.16864 D51 2.08002 -0.00015 0.00000 0.04006 0.04019 2.12021 D52 -2.04772 0.00002 0.00000 0.04115 0.04103 -2.00669 D53 -0.01504 -0.00001 0.00000 0.04499 0.04496 0.02992 D54 -3.06239 -0.00003 0.00000 0.03805 0.03786 -3.02453 D55 -2.17251 -0.00015 0.00000 0.03747 0.03771 -2.13480 D56 -0.01707 0.00003 0.00000 0.03856 0.03856 0.02149 D57 2.01561 0.00000 0.00000 0.04241 0.04249 2.05810 D58 -1.03174 -0.00002 0.00000 0.03547 0.03539 -0.99635 D59 -1.18408 0.00002 0.00000 0.03688 0.03714 -1.14695 D60 0.97136 0.00019 0.00000 0.03797 0.03799 1.00934 D61 3.00404 0.00016 0.00000 0.04182 0.04191 3.04596 D62 -0.04331 0.00014 0.00000 0.03487 0.03481 -0.00850 D63 1.00050 -0.00017 0.00000 -0.03205 -0.03233 0.96816 D64 -2.36753 0.00021 0.00000 -0.03133 -0.03145 -2.39898 D65 2.86067 -0.00010 0.00000 -0.04191 -0.04204 2.81862 D66 -0.91527 -0.00005 0.00000 -0.03694 -0.03658 -0.95185 D67 -2.74045 -0.00015 0.00000 -0.05167 -0.05150 -2.79195 D68 2.38735 -0.00010 0.00000 -0.04333 -0.04343 2.34391 D69 -3.13962 -0.00007 0.00000 0.00171 0.00171 -3.13791 D70 0.00031 -0.00005 0.00000 -0.00145 -0.00145 -0.00114 D71 -1.58655 -0.00063 0.00000 -0.01470 -0.01469 -1.60124 D72 -3.12861 -0.00003 0.00000 -0.00603 -0.00601 -3.13462 D73 0.47573 -0.00009 0.00000 0.00451 0.00447 0.48021 D74 1.55715 -0.00066 0.00000 -0.01071 -0.01071 1.54644 D75 0.01509 -0.00006 0.00000 -0.00204 -0.00203 0.01306 D76 -2.66376 -0.00012 0.00000 0.00850 0.00845 -2.65530 D77 -0.01493 0.00013 0.00000 0.00421 0.00421 -0.01072 D78 3.11674 0.00011 0.00000 0.00996 0.00994 3.12668 D79 -1.42846 0.00017 0.00000 0.00654 0.00653 -1.42193 D80 2.20470 0.00022 0.00000 0.00044 0.00039 2.20509 D81 -0.02338 0.00013 0.00000 0.00439 0.00440 -0.01899 D82 -2.67341 0.00018 0.00000 -0.00172 -0.00175 -2.67515 D83 2.62041 0.00010 0.00000 -0.00836 -0.00832 2.61209 D84 -0.02961 0.00016 0.00000 -0.01447 -0.01446 -0.04407 D85 -0.08009 0.00008 0.00000 0.01136 0.01128 -0.06881 D86 -0.62398 0.00045 0.00000 0.02119 0.02108 -0.60289 D87 -1.75799 -0.00046 0.00000 0.00032 0.00025 -1.75774 D88 -2.30188 -0.00009 0.00000 0.01016 0.01005 -2.29182 D89 1.94070 -0.00026 0.00000 0.01642 0.01634 1.95704 D90 1.39681 0.00011 0.00000 0.02625 0.02615 1.42296 D91 0.02444 -0.00016 0.00000 -0.00536 -0.00538 0.01906 D92 2.70352 -0.00016 0.00000 -0.00119 -0.00121 2.70231 D93 -3.10461 -0.00014 0.00000 -0.01261 -0.01262 -3.11723 D94 -0.42553 -0.00014 0.00000 -0.00844 -0.00845 -0.43398 D95 -1.93693 -0.00003 0.00000 0.00817 0.00827 -1.92866 D96 -1.41518 0.00001 0.00000 0.01373 0.01378 -1.40140 D97 1.75886 -0.00015 0.00000 -0.00028 -0.00020 1.75866 D98 2.28061 -0.00011 0.00000 0.00528 0.00532 2.28592 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.088813 0.001800 NO RMS Displacement 0.018426 0.001200 NO Predicted change in Energy=-1.918419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046957 0.011887 -0.033992 2 1 0 0.100530 -0.163316 1.052538 3 6 0 1.149474 0.531094 -0.714069 4 1 0 2.063961 0.812896 -0.168606 5 6 0 1.143432 0.513969 -2.107856 6 1 0 2.053229 0.757788 -2.678386 7 6 0 0.035317 -0.027178 -2.748940 8 1 0 0.065273 -0.219853 -3.834062 9 6 0 -1.319108 0.144630 -0.626162 10 6 0 -1.313265 0.144607 -2.149960 11 1 0 -1.757238 1.116065 -0.262384 12 1 0 -1.992303 -0.667734 -0.244161 13 1 0 -2.001452 -0.653882 -2.535271 14 1 0 -1.719188 1.128322 -2.517985 15 8 0 2.288050 -2.334478 -3.593223 16 6 0 1.714065 -2.261662 -2.518543 17 8 0 2.519280 -2.409861 -1.372427 18 6 0 0.298477 -2.050246 -2.099230 19 6 0 1.687427 -2.301951 -0.240136 20 6 0 0.290684 -2.059622 -0.689746 21 1 0 -0.522394 -2.356314 -2.754086 22 8 0 2.234156 -2.425085 0.844257 23 1 0 -0.560683 -2.341053 -0.059004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101868 0.000000 3 C 1.395574 2.168729 0.000000 4 H 2.174406 2.509829 1.101466 0.000000 5 C 2.399011 3.396240 1.393906 2.167353 0.000000 6 H 3.402104 4.310598 2.174099 2.510408 1.101219 7 C 2.715254 3.804474 2.386151 3.388103 1.389873 8 H 3.807173 4.887054 3.387295 4.300801 2.163494 9 C 1.494797 2.219963 2.500196 3.478662 2.897573 10 C 2.518956 3.514204 2.876846 3.972156 2.484664 11 H 2.127554 2.610965 2.999198 3.834353 3.490297 12 H 2.159777 2.513129 3.395404 4.318710 3.834398 13 H 3.300852 4.187047 3.827439 4.927487 3.381842 14 H 3.245907 4.210503 3.440933 4.464448 2.956388 15 O 4.816228 5.575148 4.218695 4.656627 3.410295 16 C 3.757827 4.445128 3.372592 3.885555 2.863287 17 O 3.710614 4.096068 3.310441 3.470254 3.314000 18 C 2.929311 3.678767 3.050604 3.878379 2.699856 19 C 2.843851 2.960238 2.922354 3.138338 3.422530 20 C 2.186451 2.582187 2.729455 3.415767 3.059671 21 H 3.651226 4.437078 3.910747 4.839198 3.380993 22 O 3.390280 3.116302 3.513390 3.396966 4.306122 23 H 2.430263 2.532838 3.406314 4.104651 3.905502 6 7 8 9 10 6 H 0.000000 7 C 2.166361 0.000000 8 H 2.498666 1.102502 0.000000 9 C 3.995027 2.523920 3.512831 0.000000 10 C 3.462442 1.485583 2.206671 1.523810 0.000000 11 H 4.526045 3.271577 4.226477 1.126045 2.168822 12 H 4.931926 3.285646 4.161923 1.122075 2.180152 13 H 4.295781 2.141691 2.479232 2.178971 1.122342 14 H 3.793963 2.113482 2.594982 2.169495 1.126015 15 O 3.233291 3.333355 3.077398 5.287818 4.604165 16 C 3.042639 2.804317 2.935658 4.309464 3.884676 17 O 3.457850 3.707025 4.108275 4.670713 4.671002 18 C 3.361492 2.141070 2.532660 3.099031 2.723540 19 C 3.929487 3.768044 4.459015 3.895385 4.317085 20 C 3.872861 2.904535 3.649970 2.730238 3.092492 21 H 4.041930 2.394983 2.464989 3.378985 2.691664 22 O 4.751044 4.847258 5.608365 4.625067 5.305926 23 H 4.826645 3.597914 4.375199 2.659981 3.334214 11 12 13 14 15 11 H 0.000000 12 H 1.799312 0.000000 13 H 2.891084 2.291170 0.000000 14 H 2.255956 2.910444 1.804500 0.000000 15 O 6.274160 5.684687 4.726891 5.404172 0.000000 16 C 5.343148 4.631477 4.048494 4.824854 1.220532 17 O 5.652694 4.966123 4.987253 5.638763 2.234073 18 C 4.198273 3.255809 2.725737 3.788090 2.504237 19 C 4.852736 4.026301 4.646677 5.344193 3.406610 20 C 3.802842 2.710706 3.261282 4.188679 3.534854 21 H 4.448689 3.363281 2.265782 3.691984 2.933125 22 O 5.449369 4.704880 5.700767 6.289698 4.438731 23 H 3.663983 2.209936 3.324795 4.407412 4.539386 16 17 18 19 20 16 C 0.000000 17 O 1.408515 0.000000 18 C 1.491445 2.364219 0.000000 19 C 2.278918 1.409151 2.334259 0.000000 20 C 2.326227 2.356982 1.409537 1.487200 0.000000 21 H 2.250820 3.341202 1.093775 3.347568 2.238442 22 O 3.406702 2.234998 3.542805 1.220648 2.502760 23 H 3.351135 3.349028 2.232766 2.255734 1.096295 21 22 23 21 H 0.000000 22 O 4.533362 0.000000 23 H 2.695397 2.938378 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289489 -1.364361 0.344462 2 1 0 -1.116953 -2.450516 0.276543 3 6 0 -0.842817 -0.653434 1.459223 4 1 0 -0.356684 -1.174049 2.299379 5 6 0 -0.853758 0.739613 1.411553 6 1 0 -0.359777 1.334221 2.195841 7 6 0 -1.306826 1.349105 0.247510 8 1 0 -1.168014 2.433167 0.102422 9 6 0 -2.389171 -0.805102 -0.499543 10 6 0 -2.404716 0.718334 -0.529487 11 1 0 -3.366077 -1.172319 -0.076714 12 1 0 -2.325621 -1.209649 -1.544223 13 1 0 -2.371584 1.080578 -1.591246 14 1 0 -3.375882 1.083563 -0.092048 15 8 0 1.902566 2.231468 0.067245 16 6 0 1.446159 1.143526 -0.245446 17 8 0 2.152293 0.016553 0.218473 18 6 0 0.269854 0.691004 -1.042903 19 6 0 1.483686 -1.135081 -0.242409 20 6 0 0.288869 -0.718273 -1.023721 21 1 0 -0.132559 1.323106 -1.839682 22 8 0 1.982429 -2.206543 0.062889 23 1 0 -0.135912 -1.371911 -1.794552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564787 0.8603350 0.6527405 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7480664670 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511735753362E-01 A.U. after 14 cycles Convg = 0.4783D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901466 -0.001043117 -0.004144917 2 1 -0.000363699 0.000110960 -0.000376751 3 6 -0.000939458 0.000735626 0.005753917 4 1 -0.000279588 -0.000783315 0.000122674 5 6 0.004552648 0.000314631 -0.000260009 6 1 0.000188379 0.000559731 0.000775570 7 6 -0.001400120 -0.002022712 -0.004167391 8 1 0.000114478 0.000245798 -0.000519833 9 6 0.003684808 0.000295367 0.000381426 10 6 -0.004682321 -0.000565143 0.001083868 11 1 0.000473250 -0.000093497 0.000282145 12 1 0.000510422 -0.000116645 0.000171870 13 1 -0.000901119 0.000164072 0.000307974 14 1 -0.000645979 0.000019396 -0.000008160 15 8 0.000143882 -0.000253091 -0.000322597 16 6 0.000041240 -0.000915135 -0.000588851 17 8 -0.000074994 0.000106430 -0.000409082 18 6 0.002625726 0.000181981 0.000992471 19 6 -0.000512187 0.001055941 -0.000188123 20 6 -0.003923677 0.000475490 0.001323963 21 1 -0.000043856 0.000544488 0.000613704 22 8 -0.000138536 -0.000103634 -0.000126808 23 1 0.002472168 0.001086377 -0.000697056 ------------------------------------------------------------------- Cartesian Forces: Max 0.005753917 RMS 0.001597849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004545239 RMS 0.000712967 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05023 -0.00164 0.00532 0.00705 0.01044 Eigenvalues --- 0.01226 0.01387 0.01473 0.01666 0.01868 Eigenvalues --- 0.02118 0.02308 0.02543 0.02574 0.03141 Eigenvalues --- 0.03385 0.03739 0.03839 0.03999 0.04332 Eigenvalues --- 0.05269 0.05313 0.05729 0.05904 0.06399 Eigenvalues --- 0.06659 0.07147 0.07251 0.07481 0.07751 Eigenvalues --- 0.09041 0.10861 0.11193 0.12179 0.13700 Eigenvalues --- 0.14734 0.16088 0.17089 0.18100 0.21595 Eigenvalues --- 0.25908 0.28614 0.30065 0.30908 0.31288 Eigenvalues --- 0.31448 0.34046 0.34651 0.35007 0.35409 Eigenvalues --- 0.37098 0.37353 0.37913 0.38604 0.39462 Eigenvalues --- 0.40599 0.42494 0.52855 0.60925 0.66390 Eigenvalues --- 0.73862 1.19202 1.20405 Eigenvectors required to have negative eigenvalues: D4 R4 R13 A5 D10 1 -0.19892 -0.19591 -0.18931 0.18884 0.18835 D22 D39 D83 D17 A17 1 0.18773 -0.17599 -0.17344 0.16881 0.16665 RFO step: Lambda0=1.274087330D-05 Lambda=-1.78566623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.03724088 RMS(Int)= 0.00145723 Iteration 2 RMS(Cart)= 0.00132272 RMS(Int)= 0.00073253 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00073252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08223 -0.00041 0.00000 0.00040 0.00040 2.08263 R2 2.63725 -0.00214 0.00000 -0.00910 -0.00934 2.62791 R3 2.82476 -0.00147 0.00000 -0.01464 -0.01508 2.80967 R4 4.59253 -0.00100 0.00000 0.07821 0.07877 4.67130 R5 2.08147 -0.00037 0.00000 -0.00227 -0.00227 2.07920 R6 2.63410 0.00259 0.00000 0.01749 0.01760 2.65170 R7 2.08100 -0.00020 0.00000 -0.01145 -0.01145 2.06955 R8 2.62648 0.00455 0.00000 0.01467 0.01443 2.64091 R9 5.10199 0.00027 0.00000 0.04635 0.04739 5.14937 R10 5.74976 0.00023 0.00000 0.17436 0.17436 5.92411 R11 2.08343 0.00047 0.00000 0.00017 0.00017 2.08360 R12 2.80735 0.00270 0.00000 0.03231 0.03180 2.83915 R13 4.52586 -0.00091 0.00000 0.02101 0.02188 4.54775 R14 2.87958 -0.00014 0.00000 0.00100 0.00088 2.88047 R15 2.12792 -0.00017 0.00000 -0.00169 -0.00169 2.12623 R16 2.12041 -0.00016 0.00000 0.00180 0.00180 2.12221 R17 5.02663 -0.00134 0.00000 0.08741 0.08655 5.11318 R18 2.12092 0.00033 0.00000 -0.00263 -0.00263 2.11829 R19 2.12786 0.00025 0.00000 0.00232 0.00232 2.13018 R20 5.08651 0.00076 0.00000 -0.00104 -0.00195 5.08456 R21 2.30647 0.00037 0.00000 0.00009 0.00009 2.30656 R22 2.66171 -0.00044 0.00000 -0.00072 -0.00082 2.66089 R23 2.81842 0.00019 0.00000 -0.00658 -0.00653 2.81189 R24 2.66291 0.00040 0.00000 0.00096 0.00085 2.66376 R25 2.66364 -0.00016 0.00000 -0.00772 -0.00757 2.65607 R26 2.06694 0.00093 0.00000 0.00019 0.00081 2.06775 R27 2.81040 -0.00055 0.00000 0.00659 0.00662 2.81702 R28 2.30669 -0.00016 0.00000 -0.00032 -0.00032 2.30637 R29 2.07170 -0.00249 0.00000 -0.01503 -0.01516 2.05654 A1 2.09586 -0.00082 0.00000 -0.00136 -0.00148 2.09438 A2 2.03666 -0.00072 0.00000 -0.01374 -0.01381 2.02285 A3 1.43877 -0.00028 0.00000 -0.02864 -0.02842 1.41036 A4 2.08965 0.00147 0.00000 0.02018 0.02039 2.11004 A5 2.15641 0.00013 0.00000 -0.00156 -0.00210 2.15431 A6 2.10571 -0.00020 0.00000 -0.00019 0.00002 2.10573 A7 2.07062 -0.00052 0.00000 -0.00342 -0.00386 2.06676 A8 2.09661 0.00069 0.00000 0.00345 0.00365 2.10026 A9 2.10801 0.00028 0.00000 0.00225 0.00149 2.10950 A10 2.05947 -0.00067 0.00000 -0.00436 -0.00456 2.05491 A11 1.58063 -0.00043 0.00000 -0.01770 -0.01763 1.56300 A12 2.10125 0.00042 0.00000 0.01307 0.01196 2.11321 A13 2.06065 0.00038 0.00000 0.06409 0.06414 2.12479 A14 0.90481 -0.00005 0.00000 0.01043 0.01008 0.91490 A15 2.09481 0.00024 0.00000 0.00215 0.00218 2.09699 A16 2.08605 -0.00041 0.00000 -0.00680 -0.00678 2.07927 A17 2.17159 -0.00068 0.00000 -0.00878 -0.00873 2.16286 A18 2.02830 0.00031 0.00000 0.01114 0.01102 2.03932 A19 1.40428 0.00039 0.00000 0.01160 0.01156 1.41584 A20 1.97430 0.00139 0.00000 0.00918 0.00825 1.98256 A21 1.87990 -0.00048 0.00000 0.00999 0.01161 1.89152 A22 1.92744 -0.00054 0.00000 -0.00527 -0.00620 1.92124 A23 1.90134 -0.00001 0.00000 0.00613 0.00514 1.90648 A24 1.92062 -0.00066 0.00000 -0.01359 -0.01204 1.90857 A25 1.78453 0.00030 0.00000 0.05348 0.05339 1.83792 A26 1.85580 0.00023 0.00000 -0.00666 -0.00724 1.84856 A27 2.58342 -0.00041 0.00000 -0.06817 -0.06823 2.51519 A28 0.95443 -0.00054 0.00000 -0.04644 -0.04566 0.90877 A29 1.98961 -0.00117 0.00000 -0.01268 -0.01330 1.97631 A30 1.91339 0.00039 0.00000 0.01220 0.01110 1.92450 A31 1.87181 0.00070 0.00000 -0.01509 -0.01297 1.85885 A32 1.91874 0.00035 0.00000 0.01716 0.01865 1.93739 A33 1.90227 0.00014 0.00000 -0.00913 -0.01053 1.89175 A34 1.79834 -0.00055 0.00000 -0.06410 -0.06413 1.73421 A35 1.86323 -0.00036 0.00000 0.00782 0.00674 1.86997 A36 0.97892 0.00098 0.00000 0.05192 0.05316 1.03208 A37 2.57602 0.00051 0.00000 0.08012 0.07977 2.65579 A38 2.02789 0.00024 0.00000 0.00320 0.00316 2.03105 A39 2.34951 0.00025 0.00000 0.00250 0.00246 2.35196 A40 1.90577 -0.00049 0.00000 -0.00568 -0.00560 1.90017 A41 1.88420 0.00001 0.00000 -0.00066 -0.00077 1.88344 A42 1.40675 -0.00018 0.00000 0.00481 0.00500 1.41175 A43 1.58204 0.00009 0.00000 0.00638 0.00643 1.58847 A44 2.09293 0.00060 0.00000 -0.01848 -0.01890 2.07403 A45 1.86026 0.00068 0.00000 0.01427 0.01416 1.87443 A46 2.09940 -0.00003 0.00000 0.01190 0.01187 2.11127 A47 2.20518 -0.00081 0.00000 -0.01709 -0.01717 2.18801 A48 1.90072 0.00039 0.00000 0.00407 0.00411 1.90483 A49 2.02829 -0.00014 0.00000 -0.00097 -0.00100 2.02730 A50 2.35416 -0.00025 0.00000 -0.00312 -0.00315 2.35101 A51 1.87360 -0.00058 0.00000 -0.01155 -0.01169 1.86191 A52 2.19115 0.00060 0.00000 0.00645 0.00589 2.19703 A53 2.11015 -0.00004 0.00000 -0.01663 -0.01711 2.09305 A54 1.10606 0.00016 0.00000 0.02245 0.02216 1.12822 A55 1.39605 0.00035 0.00000 0.03650 0.03638 1.43243 A56 1.11877 0.00007 0.00000 -0.03502 -0.03528 1.08349 A57 1.42918 -0.00002 0.00000 -0.04939 -0.04943 1.37975 D1 -0.04875 0.00011 0.00000 0.00048 0.00036 -0.04840 D2 2.93968 0.00004 0.00000 -0.00047 -0.00075 2.93893 D3 2.71270 -0.00023 0.00000 0.01274 0.01310 2.72580 D4 -0.58205 -0.00031 0.00000 0.01179 0.01199 -0.57006 D5 -1.82260 0.00107 0.00000 0.04289 0.04259 -1.78001 D6 1.16583 0.00099 0.00000 0.04194 0.04149 1.20732 D7 -2.96925 0.00033 0.00000 -0.03682 -0.03716 -3.00641 D8 1.21167 -0.00019 0.00000 -0.05702 -0.05706 1.15461 D9 -0.80799 0.00008 0.00000 -0.05193 -0.05165 -0.85964 D10 0.53992 0.00071 0.00000 -0.05099 -0.05165 0.48827 D11 -1.56234 0.00019 0.00000 -0.07119 -0.07155 -1.63389 D12 2.70118 0.00046 0.00000 -0.06610 -0.06614 2.63504 D13 -2.18360 -0.00064 0.00000 -0.03429 -0.03454 -2.21814 D14 -0.06747 -0.00181 0.00000 -0.05625 -0.05619 -0.12365 D15 -2.96465 -0.00009 0.00000 -0.06107 -0.06089 -3.02554 D16 -0.00424 0.00014 0.00000 0.00829 0.00826 0.00402 D17 -0.80726 0.00018 0.00000 0.00612 0.00637 -0.80089 D18 0.02461 -0.00025 0.00000 -0.06233 -0.06232 -0.03771 D19 2.98501 -0.00001 0.00000 0.00702 0.00684 2.99185 D20 2.18200 0.00002 0.00000 0.00485 0.00494 2.18694 D21 -2.95554 -0.00010 0.00000 0.02521 0.02512 -2.93041 D22 0.60494 -0.00055 0.00000 0.00511 0.00495 0.60989 D23 -1.22002 0.00017 0.00000 0.03699 0.03685 -1.18317 D24 0.00560 0.00012 0.00000 0.09312 0.09330 0.09890 D25 -2.71711 -0.00033 0.00000 0.07303 0.07312 -2.64399 D26 1.74111 0.00039 0.00000 0.10491 0.10503 1.84614 D27 -1.80019 -0.00009 0.00000 0.01178 0.01177 -1.78842 D28 1.76028 -0.00054 0.00000 -0.00832 -0.00840 1.75188 D29 -0.06468 0.00018 0.00000 0.02356 0.02350 -0.04118 D30 -1.85895 -0.00090 0.00000 -0.03025 -0.03041 -1.88936 D31 0.00344 -0.00022 0.00000 -0.01704 -0.01730 -0.01385 D32 2.33615 -0.00085 0.00000 -0.04427 -0.04432 2.29183 D33 0.33699 -0.00070 0.00000 -0.01387 -0.01400 0.32300 D34 2.19938 -0.00002 0.00000 -0.00066 -0.00088 2.19851 D35 -1.75110 -0.00064 0.00000 -0.02790 -0.02790 -1.77900 D36 2.22320 -0.00041 0.00000 -0.03544 -0.03533 2.18787 D37 -2.19760 0.00027 0.00000 -0.02222 -0.02221 -2.21980 D38 0.13511 -0.00036 0.00000 -0.04946 -0.04923 0.08587 D39 -0.59446 0.00052 0.00000 -0.04704 -0.04665 -0.64110 D40 -2.75364 0.00061 0.00000 -0.06981 -0.07004 -2.82368 D41 1.51292 0.00045 0.00000 -0.07710 -0.07656 1.43636 D42 2.95052 0.00009 0.00000 -0.06449 -0.06428 2.88624 D43 0.79134 0.00019 0.00000 -0.08725 -0.08767 0.70367 D44 -1.22529 0.00003 0.00000 -0.09455 -0.09419 -1.31948 D45 0.14080 -0.00047 0.00000 -0.05072 -0.05077 0.09004 D46 2.23510 -0.00004 0.00000 -0.04180 -0.04193 2.19317 D47 0.03019 0.00017 0.00000 0.06864 0.06860 0.09879 D48 2.18648 0.00010 0.00000 0.08872 0.08791 2.27440 D49 -2.06009 -0.00006 0.00000 0.10260 0.10048 -1.95961 D50 1.16864 -0.00081 0.00000 0.05077 0.05126 1.21990 D51 2.12021 0.00045 0.00000 0.09132 0.09238 2.21259 D52 -2.00669 0.00038 0.00000 0.11141 0.11170 -1.89499 D53 0.02992 0.00022 0.00000 0.12528 0.12426 0.15419 D54 -3.02453 -0.00053 0.00000 0.07345 0.07504 -2.94949 D55 -2.13480 0.00036 0.00000 0.07920 0.07989 -2.05491 D56 0.02149 0.00029 0.00000 0.09928 0.09920 0.12069 D57 2.05810 0.00013 0.00000 0.11316 0.11177 2.16987 D58 -0.99635 -0.00062 0.00000 0.06133 0.06255 -0.93380 D59 -1.14695 -0.00015 0.00000 0.04520 0.04488 -1.10207 D60 1.00934 -0.00022 0.00000 0.06529 0.06419 1.07353 D61 3.04596 -0.00038 0.00000 0.07916 0.07676 3.12271 D62 -0.00850 -0.00113 0.00000 0.02733 0.02753 0.01904 D63 0.96816 0.00141 0.00000 -0.01533 -0.01562 0.95254 D64 -2.39898 0.00048 0.00000 -0.07364 -0.07111 -2.47009 D65 2.81862 0.00039 0.00000 -0.06912 -0.07110 2.74753 D66 -0.95185 0.00124 0.00000 -0.02868 -0.02868 -0.98053 D67 -2.79195 0.00043 0.00000 -0.09283 -0.09004 -2.88199 D68 2.34391 0.00003 0.00000 -0.10078 -0.10573 2.23819 D69 -3.13791 0.00007 0.00000 -0.00195 -0.00210 -3.14001 D70 -0.00114 0.00013 0.00000 0.00192 0.00184 0.00069 D71 -1.60124 -0.00033 0.00000 -0.00371 -0.00355 -1.60478 D72 -3.13462 -0.00026 0.00000 -0.00941 -0.00946 3.13911 D73 0.48021 0.00026 0.00000 -0.02086 -0.02109 0.45912 D74 1.54644 -0.00041 0.00000 -0.00859 -0.00851 1.53793 D75 0.01306 -0.00033 0.00000 -0.01428 -0.01442 -0.00136 D76 -2.65530 0.00019 0.00000 -0.02573 -0.02605 -2.68135 D77 -0.01072 0.00011 0.00000 0.01077 0.01092 0.00019 D78 3.12668 -0.00014 0.00000 0.00583 0.00602 3.13270 D79 -1.42193 0.00057 0.00000 0.01391 0.01371 -1.40822 D80 2.20509 0.00070 0.00000 0.06475 0.06489 2.26998 D81 -0.01899 0.00039 0.00000 0.02029 0.02041 0.00142 D82 -2.67515 0.00051 0.00000 0.07113 0.07159 -2.60356 D83 2.61209 0.00014 0.00000 0.04374 0.04355 2.65565 D84 -0.04407 0.00027 0.00000 0.09459 0.09473 0.05066 D85 -0.06881 0.00006 0.00000 0.02522 0.02512 -0.04369 D86 -0.60289 -0.00044 0.00000 0.03066 0.03061 -0.57229 D87 -1.75774 -0.00008 0.00000 0.02325 0.02346 -1.73429 D88 -2.29182 -0.00058 0.00000 0.02869 0.02895 -2.26288 D89 1.95704 0.00006 0.00000 -0.00204 -0.00152 1.95552 D90 1.42296 -0.00044 0.00000 0.00340 0.00397 1.42693 D91 0.01906 -0.00033 0.00000 -0.02004 -0.02010 -0.00104 D92 2.70231 -0.00022 0.00000 -0.06041 -0.06005 2.64226 D93 -3.11723 -0.00001 0.00000 -0.01380 -0.01393 -3.13116 D94 -0.43398 0.00010 0.00000 -0.05417 -0.05388 -0.48785 D95 -1.92866 -0.00028 0.00000 -0.01660 -0.01691 -1.94557 D96 -1.40140 -0.00044 0.00000 -0.01765 -0.01741 -1.41881 D97 1.75866 -0.00005 0.00000 0.03808 0.03784 1.79650 D98 2.28592 -0.00020 0.00000 0.03702 0.03733 2.32326 Item Value Threshold Converged? Maximum Force 0.004545 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.167223 0.001800 NO RMS Displacement 0.037337 0.001200 NO Predicted change in Energy=-7.928960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040663 0.020099 -0.051706 2 1 0 0.080062 -0.154950 1.035669 3 6 0 1.148473 0.539022 -0.713011 4 1 0 2.053685 0.821069 -0.154775 5 6 0 1.158474 0.519153 -2.116053 6 1 0 2.051625 0.816353 -2.675811 7 6 0 0.045388 -0.019841 -2.766867 8 1 0 0.087868 -0.239835 -3.846454 9 6 0 -1.319154 0.121976 -0.644273 10 6 0 -1.318301 0.176253 -2.167584 11 1 0 -1.813446 1.048653 -0.240652 12 1 0 -1.953983 -0.739221 -0.302919 13 1 0 -2.041185 -0.565391 -2.596463 14 1 0 -1.664265 1.200402 -2.487123 15 8 0 2.242743 -2.386881 -3.598793 16 6 0 1.692605 -2.293678 -2.513215 17 8 0 2.518183 -2.426053 -1.380256 18 6 0 0.292626 -2.064041 -2.064398 19 6 0 1.707418 -2.292079 -0.234968 20 6 0 0.296660 -2.063486 -0.658874 21 1 0 -0.554778 -2.349262 -2.695141 22 8 0 2.275082 -2.392449 0.840789 23 1 0 -0.521759 -2.386786 -0.018557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102080 0.000000 3 C 1.390629 2.163558 0.000000 4 H 2.168970 2.502990 1.100266 0.000000 5 C 2.400017 3.398638 1.403218 2.176962 0.000000 6 H 3.400576 4.313418 2.178343 2.521041 1.095161 7 C 2.715459 3.805094 2.397384 3.400501 1.397510 8 H 3.803933 4.882867 3.398524 4.314909 2.171761 9 C 1.486815 2.203792 2.503565 3.479135 2.909042 10 C 2.519545 3.510833 2.886583 3.979633 2.500930 11 H 2.128695 2.581284 3.042336 3.874773 3.553843 12 H 2.149021 2.504103 3.380431 4.303238 3.815540 13 H 3.339563 4.226173 3.865364 4.965085 3.412454 14 H 3.198617 4.158091 3.390633 4.405325 2.927396 15 O 4.819184 5.580049 4.252772 4.710408 3.437905 16 C 3.760519 4.446238 3.400147 3.923552 2.890511 17 O 3.726502 4.115707 3.333616 3.501623 3.326326 18 C 2.908274 3.646948 3.055267 3.882247 2.724932 19 C 2.856191 2.971553 2.925077 3.133372 3.426783 20 C 2.185295 2.561426 2.738899 3.414954 3.088061 21 H 3.599468 4.374582 3.895137 4.827891 3.390927 22 O 3.407282 3.140461 3.503864 3.371478 4.297343 23 H 2.471945 2.540604 3.439809 4.116041 3.958175 6 7 8 9 10 6 H 0.000000 7 C 2.175431 0.000000 8 H 2.518389 1.102592 0.000000 9 C 3.996431 2.527349 3.516330 0.000000 10 C 3.467626 1.502412 2.229135 1.524278 0.000000 11 H 4.574138 3.313413 4.275161 1.125151 2.172399 12 H 4.908699 3.253618 4.120095 1.123028 2.172363 13 H 4.320487 2.163434 2.490247 2.191996 1.120952 14 H 3.740446 2.119000 2.644245 2.162915 1.127244 15 O 3.339031 3.335168 3.051987 5.264092 4.615089 16 C 3.134904 2.819219 2.927623 4.289408 3.909677 17 O 3.522689 3.718503 4.094889 4.664685 4.702180 18 C 3.429953 2.175625 2.558394 3.064843 2.761277 19 C 3.967183 3.786280 4.458416 3.892985 4.356908 20 C 3.929557 2.946737 3.678310 2.717961 3.146544 21 H 4.100590 2.406563 2.487609 3.301113 2.690634 22 O 4.765797 4.859628 5.602490 4.631013 5.344244 23 H 4.893200 3.671143 4.431009 2.705780 3.438309 11 12 13 14 15 11 H 0.000000 12 H 1.794470 0.000000 13 H 2.864760 2.301775 0.000000 14 H 2.256528 2.935443 1.808881 0.000000 15 O 6.287501 5.584808 4.761778 5.419328 0.000000 16 C 5.350524 4.538651 4.115227 4.845395 1.220581 17 O 5.668800 4.899626 5.072382 5.645282 2.235913 18 C 4.177374 3.147254 2.824132 3.829453 2.502309 19 C 4.853555 3.977668 4.755011 5.351436 3.407474 20 C 3.783235 2.635484 3.385862 4.223824 3.540473 21 H 4.376595 3.205110 2.324078 3.724829 2.940090 22 O 5.452225 4.682545 5.812315 6.285065 4.439703 23 H 3.676958 2.201499 3.503104 4.501895 4.523335 16 17 18 19 20 16 C 0.000000 17 O 1.408083 0.000000 18 C 1.487989 2.356312 0.000000 19 C 2.278295 1.409601 2.323887 0.000000 20 C 2.332431 2.363687 1.405530 1.490701 0.000000 21 H 2.255420 3.343338 1.094204 3.342641 2.225533 22 O 3.405639 2.234562 3.532434 1.220480 2.504268 23 H 3.336974 3.331218 2.225500 2.241658 1.088272 21 22 23 21 H 0.000000 22 O 4.529103 0.000000 23 H 2.677051 2.925889 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286967 -1.369743 0.317663 2 1 0 -1.110953 -2.453555 0.223055 3 6 0 -0.850899 -0.690767 1.450219 4 1 0 -0.369629 -1.232313 2.278284 5 6 0 -0.865592 0.712288 1.434654 6 1 0 -0.431823 1.287888 2.259219 7 6 0 -1.325046 1.345136 0.276449 8 1 0 -1.170989 2.428218 0.138945 9 6 0 -2.363142 -0.809117 -0.541502 10 6 0 -2.438262 0.712981 -0.509917 11 1 0 -3.347073 -1.235911 -0.201369 12 1 0 -2.228374 -1.153151 -1.602006 13 1 0 -2.468990 1.135371 -1.547788 14 1 0 -3.399042 1.011129 -0.001302 15 8 0 1.874851 2.257212 0.048158 16 6 0 1.437514 1.158471 -0.254037 17 8 0 2.158721 0.046098 0.220500 18 6 0 0.271083 0.675476 -1.041607 19 6 0 1.504983 -1.118697 -0.229891 20 6 0 0.309280 -0.729491 -1.030517 21 1 0 -0.167706 1.290839 -1.832855 22 8 0 2.014800 -2.180076 0.091252 23 1 0 -0.050106 -1.383607 -1.822546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525907 0.8543136 0.6502471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0909495675 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504819764164E-01 A.U. after 15 cycles Convg = 0.3695D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280649 -0.001655039 0.001975562 2 1 0.000254224 0.000530201 0.000545841 3 6 -0.001303551 0.000138231 -0.004279114 4 1 0.000404619 -0.000452690 -0.000296292 5 6 -0.010631178 -0.001109921 0.003507933 6 1 0.003424260 -0.001761676 -0.001048649 7 6 -0.001887845 0.003416703 0.006026208 8 1 -0.000688682 0.000951965 0.000928983 9 6 -0.003013325 -0.002489819 -0.003715132 10 6 0.010242551 0.000943877 -0.002688615 11 1 0.000988480 0.000850625 -0.000111232 12 1 -0.000117675 -0.000184300 0.000791376 13 1 0.000570595 -0.000095978 0.001258581 14 1 -0.000732937 -0.001166813 -0.000926088 15 8 0.000089517 -0.000565295 0.000005848 16 6 0.000079522 0.001074713 -0.000205945 17 8 0.000113482 0.000156284 0.000486918 18 6 -0.003661636 -0.001750118 -0.001707319 19 6 0.000322354 0.000766301 0.000996489 20 6 0.006340763 -0.001568612 -0.003739130 21 1 0.000826991 0.001123013 -0.000476495 22 8 -0.000010755 -0.000073686 -0.000073123 23 1 -0.002890422 0.002922033 0.002743395 ------------------------------------------------------------------- Cartesian Forces: Max 0.010631178 RMS 0.002640250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007257880 RMS 0.001046759 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05043 -0.00060 0.00698 0.00723 0.01047 Eigenvalues --- 0.01227 0.01392 0.01475 0.01663 0.01867 Eigenvalues --- 0.02136 0.02412 0.02540 0.02572 0.03127 Eigenvalues --- 0.03436 0.03743 0.03834 0.04006 0.04344 Eigenvalues --- 0.05267 0.05370 0.05766 0.05881 0.06416 Eigenvalues --- 0.06669 0.07178 0.07260 0.07477 0.07783 Eigenvalues --- 0.09038 0.10824 0.11188 0.12176 0.13679 Eigenvalues --- 0.14711 0.16107 0.17054 0.18102 0.21681 Eigenvalues --- 0.25777 0.28552 0.30193 0.30930 0.31299 Eigenvalues --- 0.31448 0.34057 0.34678 0.34985 0.35426 Eigenvalues --- 0.37076 0.37388 0.37901 0.38581 0.39417 Eigenvalues --- 0.40614 0.42409 0.52864 0.60984 0.66398 Eigenvalues --- 0.73887 1.19202 1.20402 Eigenvectors required to have negative eigenvalues: D4 R4 R13 D10 A5 1 0.20190 0.19917 0.19472 -0.19441 -0.18488 D22 D83 D39 D17 A17 1 -0.18403 0.17804 0.16987 -0.16758 -0.16726 RFO step: Lambda0=7.460339746D-05 Lambda=-1.49432561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05247295 RMS(Int)= 0.00269227 Iteration 2 RMS(Cart)= 0.00271925 RMS(Int)= 0.00116571 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00116567 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08263 0.00046 0.00000 -0.00085 -0.00085 2.08178 R2 2.62791 -0.00136 0.00000 -0.00142 -0.00170 2.62621 R3 2.80967 0.00010 0.00000 -0.00035 -0.00112 2.80856 R4 4.67130 -0.00134 0.00000 -0.05104 -0.04900 4.62230 R5 2.07920 0.00007 0.00000 0.00160 0.00160 2.08080 R6 2.65170 -0.00383 0.00000 -0.01068 -0.01041 2.64129 R7 2.06955 0.00294 0.00000 0.00602 0.00585 2.07541 R8 2.64091 -0.00528 0.00000 -0.00150 -0.00211 2.63880 R9 5.14937 -0.00150 0.00000 -0.04976 -0.04869 5.10068 R10 5.92411 -0.00022 0.00000 -0.14144 -0.14097 5.78314 R11 2.08360 -0.00113 0.00000 0.00019 0.00019 2.08379 R12 2.83915 -0.00726 0.00000 -0.00722 -0.00856 2.83059 R13 4.54775 0.00095 0.00000 -0.02870 -0.02706 4.52069 R14 2.88047 -0.00131 0.00000 -0.00097 -0.00123 2.87924 R15 2.12623 0.00023 0.00000 0.00204 0.00204 2.12827 R16 2.12221 0.00045 0.00000 -0.00133 -0.00133 2.12088 R17 5.11318 0.00000 0.00000 -0.06132 -0.06331 5.04987 R18 2.11829 -0.00079 0.00000 0.00211 0.00211 2.12040 R19 2.13018 -0.00057 0.00000 -0.00215 -0.00215 2.12804 R20 5.08456 -0.00094 0.00000 -0.00324 -0.00481 5.07975 R21 2.30656 0.00008 0.00000 -0.00019 -0.00019 2.30638 R22 2.66089 0.00069 0.00000 0.00080 0.00088 2.66177 R23 2.81189 0.00054 0.00000 0.00311 0.00311 2.81500 R24 2.66376 -0.00030 0.00000 0.00094 0.00098 2.66474 R25 2.65607 0.00006 0.00000 0.00455 0.00445 2.66052 R26 2.06775 -0.00206 0.00000 -0.00364 -0.00253 2.06521 R27 2.81702 0.00002 0.00000 -0.00400 -0.00405 2.81297 R28 2.30637 -0.00006 0.00000 0.00023 0.00023 2.30660 R29 2.05654 0.00382 0.00000 0.00986 0.00961 2.06615 A1 2.09438 0.00066 0.00000 0.00466 0.00461 2.09900 A2 2.02285 0.00149 0.00000 0.01124 0.01136 2.03421 A3 1.41036 0.00013 0.00000 0.02423 0.02467 1.43502 A4 2.11004 -0.00222 0.00000 -0.01984 -0.01972 2.09032 A5 2.15431 0.00029 0.00000 -0.00063 -0.00084 2.15347 A6 2.10573 0.00014 0.00000 0.00072 0.00114 2.10687 A7 2.06676 0.00032 0.00000 0.00313 0.00218 2.06894 A8 2.10026 -0.00046 0.00000 -0.00365 -0.00314 2.09712 A9 2.10950 -0.00071 0.00000 -0.00879 -0.00922 2.10028 A10 2.05491 0.00121 0.00000 0.00630 0.00593 2.06084 A11 1.56300 0.00091 0.00000 0.01713 0.01720 1.58020 A12 2.11321 -0.00055 0.00000 -0.00222 -0.00240 2.11081 A13 2.12479 -0.00127 0.00000 -0.05076 -0.05045 2.07434 A14 0.91490 0.00047 0.00000 -0.00176 -0.00232 0.91258 A15 2.09699 0.00029 0.00000 -0.00368 -0.00360 2.09339 A16 2.07927 0.00039 0.00000 0.01469 0.01444 2.09371 A17 2.16286 -0.00003 0.00000 -0.00370 -0.00359 2.15926 A18 2.03932 -0.00084 0.00000 -0.01141 -0.01100 2.02832 A19 1.41584 -0.00054 0.00000 -0.00963 -0.00947 1.40637 A20 1.98256 -0.00032 0.00000 0.00876 0.00649 1.98905 A21 1.89152 -0.00020 0.00000 -0.01929 -0.01640 1.87512 A22 1.92124 -0.00050 0.00000 -0.00256 -0.00439 1.91685 A23 1.90648 -0.00024 0.00000 -0.00409 -0.00452 1.90197 A24 1.90857 0.00119 0.00000 0.00690 0.00942 1.91799 A25 1.83792 0.00051 0.00000 -0.07969 -0.08021 1.75771 A26 1.84856 0.00007 0.00000 0.01015 0.00921 1.85777 A27 2.51519 0.00001 0.00000 0.09370 0.09395 2.60914 A28 0.90877 0.00018 0.00000 0.05073 0.05297 0.96174 A29 1.97631 0.00063 0.00000 0.00260 0.00043 1.97674 A30 1.92450 0.00049 0.00000 -0.00006 -0.00185 1.92265 A31 1.85885 -0.00069 0.00000 0.01398 0.01813 1.87698 A32 1.93739 -0.00090 0.00000 -0.01507 -0.01259 1.92480 A33 1.89175 0.00042 0.00000 0.00776 0.00663 1.89838 A34 1.73421 0.00027 0.00000 0.08938 0.08844 1.82265 A35 1.86997 0.00004 0.00000 -0.00840 -0.01016 1.85981 A36 1.03208 -0.00072 0.00000 -0.06271 -0.05984 0.97224 A37 2.65579 -0.00075 0.00000 -0.10064 -0.10038 2.55540 A38 2.03105 -0.00033 0.00000 -0.00146 -0.00143 2.02962 A39 2.35196 0.00004 0.00000 -0.00021 -0.00018 2.35178 A40 1.90017 0.00029 0.00000 0.00166 0.00161 1.90178 A41 1.88344 0.00015 0.00000 0.00109 0.00106 1.88450 A42 1.41175 0.00089 0.00000 -0.00161 -0.00178 1.40997 A43 1.58847 -0.00157 0.00000 -0.00440 -0.00435 1.58411 A44 2.07403 -0.00036 0.00000 0.01125 0.01092 2.08495 A45 1.87443 -0.00104 0.00000 -0.00595 -0.00606 1.86836 A46 2.11127 -0.00031 0.00000 -0.01560 -0.01534 2.09593 A47 2.18801 0.00169 0.00000 0.01593 0.01587 2.20388 A48 1.90483 -0.00056 0.00000 -0.00227 -0.00242 1.90241 A49 2.02730 0.00024 0.00000 0.00024 0.00030 2.02760 A50 2.35101 0.00032 0.00000 0.00208 0.00214 2.35315 A51 1.86191 0.00115 0.00000 0.00551 0.00551 1.86743 A52 2.19703 -0.00083 0.00000 -0.00204 -0.00267 2.19437 A53 2.09305 -0.00002 0.00000 0.01357 0.01364 2.10669 A54 1.12822 -0.00009 0.00000 -0.01045 -0.01138 1.11684 A55 1.43243 -0.00061 0.00000 -0.02826 -0.02950 1.40293 A56 1.08349 0.00026 0.00000 0.02733 0.02638 1.10987 A57 1.37975 -0.00032 0.00000 0.04227 0.04136 1.42111 D1 -0.04840 0.00067 0.00000 -0.00782 -0.00771 -0.05611 D2 2.93893 0.00062 0.00000 -0.00669 -0.00664 2.93229 D3 2.72580 0.00074 0.00000 -0.01792 -0.01691 2.70889 D4 -0.57006 0.00069 0.00000 -0.01679 -0.01584 -0.58589 D5 -1.78001 -0.00022 0.00000 -0.04447 -0.04503 -1.82504 D6 1.20732 -0.00027 0.00000 -0.04334 -0.04396 1.16336 D7 -3.00641 -0.00053 0.00000 0.07607 0.07618 -2.93023 D8 1.15461 0.00012 0.00000 0.08934 0.08939 1.24400 D9 -0.85964 0.00042 0.00000 0.08945 0.08987 -0.76977 D10 0.48827 -0.00047 0.00000 0.08676 0.08610 0.57437 D11 -1.63389 0.00019 0.00000 0.10003 0.09930 -1.53459 D12 2.63504 0.00048 0.00000 0.10014 0.09979 2.73483 D13 -2.21814 0.00011 0.00000 0.04050 0.04030 -2.17784 D14 -0.12365 0.00105 0.00000 0.06224 0.06246 -0.06119 D15 -3.02554 0.00066 0.00000 0.03756 0.03754 -2.98800 D16 0.00402 0.00007 0.00000 -0.00976 -0.00961 -0.00559 D17 -0.80089 -0.00057 0.00000 -0.01694 -0.01634 -0.81723 D18 -0.03771 0.00067 0.00000 0.03909 0.03899 0.00128 D19 2.99185 0.00007 0.00000 -0.00823 -0.00816 2.98369 D20 2.18694 -0.00056 0.00000 -0.01542 -0.01489 2.17205 D21 -2.93041 -0.00004 0.00000 -0.02943 -0.02978 -2.96020 D22 0.60989 0.00060 0.00000 -0.02579 -0.02688 0.58301 D23 -1.18317 -0.00059 0.00000 -0.04843 -0.04828 -1.23145 D24 0.09890 -0.00064 0.00000 -0.07730 -0.07769 0.02121 D25 -2.64399 0.00000 0.00000 -0.07366 -0.07479 -2.71877 D26 1.84614 -0.00119 0.00000 -0.09630 -0.09618 1.74996 D27 -1.78842 0.00052 0.00000 -0.01106 -0.01141 -1.79984 D28 1.75188 0.00115 0.00000 -0.00742 -0.00851 1.74337 D29 -0.04118 -0.00003 0.00000 -0.03006 -0.02991 -0.07109 D30 -1.88936 0.00076 0.00000 0.03916 0.03909 -1.85027 D31 -0.01385 -0.00006 0.00000 0.03390 0.03372 0.01987 D32 2.29183 0.00068 0.00000 0.05643 0.05628 2.34811 D33 0.32300 -0.00001 0.00000 0.01825 0.01855 0.34155 D34 2.19851 -0.00083 0.00000 0.01299 0.01319 2.21169 D35 -1.77900 -0.00009 0.00000 0.03552 0.03575 -1.74325 D36 2.18787 0.00024 0.00000 0.04589 0.04602 2.23389 D37 -2.21980 -0.00059 0.00000 0.04063 0.04065 -2.17916 D38 0.08587 0.00016 0.00000 0.06315 0.06321 0.14909 D39 -0.64110 -0.00005 0.00000 0.09752 0.09774 -0.54336 D40 -2.82368 0.00028 0.00000 0.11554 0.11545 -2.70823 D41 1.43636 0.00037 0.00000 0.11774 0.11835 1.55471 D42 2.88624 0.00032 0.00000 0.09955 0.09915 2.98539 D43 0.70367 0.00065 0.00000 0.11758 0.11686 0.82053 D44 -1.31948 0.00074 0.00000 0.11978 0.11976 -1.19972 D45 0.09004 0.00017 0.00000 0.06547 0.06500 0.15504 D46 2.19317 0.00015 0.00000 0.05353 0.05343 2.24660 D47 0.09879 -0.00036 0.00000 -0.11984 -0.11982 -0.02102 D48 2.27440 0.00007 0.00000 -0.12980 -0.13173 2.14267 D49 -1.95961 -0.00015 0.00000 -0.14395 -0.14726 -2.10687 D50 1.21990 0.00072 0.00000 -0.09413 -0.09511 1.12479 D51 2.21259 -0.00100 0.00000 -0.14162 -0.13971 2.07288 D52 -1.89499 -0.00057 0.00000 -0.15158 -0.15162 -2.04661 D53 0.15419 -0.00079 0.00000 -0.16573 -0.16715 -0.01296 D54 -2.94949 0.00008 0.00000 -0.11591 -0.11501 -3.06449 D55 -2.05491 -0.00038 0.00000 -0.12793 -0.12596 -2.18087 D56 0.12069 0.00004 0.00000 -0.13788 -0.13787 -0.01718 D57 2.16987 -0.00017 0.00000 -0.15203 -0.15340 2.01647 D58 -0.93380 0.00069 0.00000 -0.10222 -0.10125 -1.03506 D59 -1.10207 0.00003 0.00000 -0.09223 -0.09126 -1.19333 D60 1.07353 0.00046 0.00000 -0.10219 -0.10318 0.97036 D61 3.12271 0.00024 0.00000 -0.11634 -0.11871 3.00400 D62 0.01904 0.00111 0.00000 -0.06652 -0.06656 -0.04752 D63 0.95254 -0.00176 0.00000 0.05443 0.05344 1.00598 D64 -2.47009 -0.00009 0.00000 0.09820 0.10081 -2.36928 D65 2.74753 -0.00060 0.00000 0.12716 0.12379 2.87131 D66 -0.98053 -0.00102 0.00000 0.06803 0.06914 -0.91139 D67 -2.88199 0.00016 0.00000 0.13508 0.13909 -2.74290 D68 2.23819 0.00062 0.00000 0.15457 0.14658 2.38476 D69 -3.14001 -0.00039 0.00000 -0.00051 -0.00068 -3.14069 D70 0.00069 -0.00030 0.00000 -0.00299 -0.00309 -0.00239 D71 -1.60478 -0.00082 0.00000 0.01028 0.01040 -1.59439 D72 3.13911 0.00039 0.00000 0.01446 0.01454 -3.12954 D73 0.45912 -0.00076 0.00000 0.02035 0.02002 0.47914 D74 1.53793 -0.00094 0.00000 0.01340 0.01343 1.55136 D75 -0.00136 0.00027 0.00000 0.01758 0.01757 0.01622 D76 -2.68135 -0.00087 0.00000 0.02347 0.02306 -2.65829 D77 0.00019 0.00021 0.00000 -0.01198 -0.01189 -0.01170 D78 3.13270 0.00019 0.00000 -0.00861 -0.00851 3.12419 D79 -1.40822 -0.00061 0.00000 -0.02111 -0.02098 -1.42921 D80 2.26998 -0.00127 0.00000 -0.05764 -0.05756 2.21242 D81 0.00142 -0.00013 0.00000 -0.02398 -0.02399 -0.02257 D82 -2.60356 -0.00080 0.00000 -0.06052 -0.06057 -2.66413 D83 2.65565 0.00035 0.00000 -0.04121 -0.04101 2.61464 D84 0.05066 -0.00031 0.00000 -0.07775 -0.07759 -0.02692 D85 -0.04369 0.00000 0.00000 -0.03248 -0.03270 -0.07639 D86 -0.57229 0.00151 0.00000 -0.04602 -0.04612 -0.61841 D87 -1.73429 -0.00074 0.00000 -0.02812 -0.02787 -1.76215 D88 -2.26288 0.00076 0.00000 -0.04167 -0.04129 -2.30417 D89 1.95552 -0.00122 0.00000 -0.01285 -0.01278 1.94274 D90 1.42693 0.00029 0.00000 -0.02639 -0.02621 1.40072 D91 -0.00104 -0.00004 0.00000 0.02298 0.02297 0.02193 D92 2.64226 0.00024 0.00000 0.05135 0.05150 2.69376 D93 -3.13116 -0.00001 0.00000 0.01875 0.01871 -3.11245 D94 -0.48785 0.00028 0.00000 0.04711 0.04723 -0.44062 D95 -1.94557 0.00023 0.00000 -0.00001 0.00035 -1.94522 D96 -1.41881 0.00068 0.00000 -0.00731 -0.00655 -1.42536 D97 1.79650 -0.00078 0.00000 -0.03785 -0.03766 1.75884 D98 2.32326 -0.00033 0.00000 -0.04515 -0.04456 2.27870 Item Value Threshold Converged? Maximum Force 0.007258 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.239536 0.001800 NO RMS Displacement 0.052374 0.001200 NO Predicted change in Energy=-1.015679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052095 0.015581 -0.037705 2 1 0 0.103110 -0.171907 1.046657 3 6 0 1.153641 0.528067 -0.712470 4 1 0 2.070007 0.801936 -0.166832 5 6 0 1.145900 0.515465 -2.110101 6 1 0 2.052426 0.776992 -2.672227 7 6 0 0.029825 -0.019927 -2.756358 8 1 0 0.058821 -0.203973 -3.843199 9 6 0 -1.305953 0.162654 -0.623314 10 6 0 -1.330215 0.127837 -2.146349 11 1 0 -1.719433 1.149913 -0.272960 12 1 0 -1.985651 -0.630259 -0.212331 13 1 0 -2.006490 -0.692148 -2.505951 14 1 0 -1.768435 1.094023 -2.523930 15 8 0 2.310895 -2.329837 -3.586375 16 6 0 1.726526 -2.261953 -2.517039 17 8 0 2.518661 -2.414965 -1.362431 18 6 0 0.309861 -2.050956 -2.107715 19 6 0 1.674260 -2.308240 -0.238136 20 6 0 0.281158 -2.060016 -0.700150 21 1 0 -0.503285 -2.351954 -2.772957 22 8 0 2.209225 -2.438294 0.851250 23 1 0 -0.572268 -2.349011 -0.080812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101633 0.000000 3 C 1.389731 2.165203 0.000000 4 H 2.169562 2.507910 1.101114 0.000000 5 C 2.396063 3.394850 1.397709 2.170790 0.000000 6 H 3.394375 4.304688 2.170352 2.505581 1.098259 7 C 2.718976 3.806756 2.395984 3.397564 1.396394 8 H 3.811828 4.890161 3.396465 4.309570 2.168631 9 C 1.486224 2.210472 2.488187 3.466145 2.889047 10 C 2.523839 3.512770 2.895813 3.991793 2.506535 11 H 2.116687 2.609647 2.972274 3.806863 3.462333 12 H 2.144764 2.481543 3.383343 4.301350 3.836773 13 H 3.291032 4.164382 3.833004 4.931692 3.398910 14 H 3.264764 4.225441 3.484282 4.513852 2.999889 15 O 4.816246 5.567401 4.214995 4.643199 3.410622 16 C 3.760051 4.438885 3.371777 3.876708 2.866492 17 O 3.707614 4.082879 3.308650 3.461098 3.321280 18 C 2.936318 3.677449 3.051235 3.873517 2.699164 19 C 2.841081 2.946715 2.922443 3.136064 3.428808 20 C 2.190755 2.578370 2.731218 3.416896 3.060856 21 H 3.659955 4.439568 3.909671 4.833295 3.373615 22 O 3.385993 3.100066 3.515504 3.399259 4.315663 23 H 2.446014 2.543050 3.413990 4.113087 3.908368 6 7 8 9 10 6 H 0.000000 7 C 2.175563 0.000000 8 H 2.511560 1.102695 0.000000 9 C 3.981729 2.523394 3.516345 0.000000 10 C 3.484281 1.497884 2.217840 1.523627 0.000000 11 H 4.485809 3.255104 4.212102 1.126230 2.169267 12 H 4.933306 3.302532 4.188649 1.122322 2.178240 13 H 4.319817 2.158973 2.508396 2.183062 1.122067 14 H 3.836858 2.128062 2.600794 2.166491 1.126108 15 O 3.248825 3.350805 3.107587 5.298475 4.622934 16 C 3.060308 2.821834 2.962300 4.319820 3.897714 17 O 3.481599 3.724720 4.134429 4.670983 4.679126 18 C 3.369347 2.150404 2.546816 3.116789 2.727358 19 C 3.947970 3.779151 4.475942 3.890418 4.313076 20 C 3.882666 2.907425 3.656922 2.732231 3.078103 21 H 4.041301 2.392244 2.464792 3.404188 2.688087 22 O 4.772582 4.859333 5.626213 4.614731 5.300779 23 H 4.834910 3.598013 4.376644 2.672277 3.312960 11 12 13 14 15 11 H 0.000000 12 H 1.800989 0.000000 13 H 2.908924 2.294549 0.000000 14 H 2.252197 2.892027 1.802054 0.000000 15 O 6.271438 5.721280 4.742274 5.430704 0.000000 16 C 5.343347 4.664157 4.049669 4.845346 1.220481 17 O 5.644178 4.979631 4.975211 5.660501 2.235249 18 C 4.210692 3.298520 2.714854 3.792551 2.503667 19 C 4.845327 4.026318 4.615480 5.352794 3.408294 20 C 3.806377 2.724077 3.219521 4.180307 3.538775 21 H 4.471250 3.423221 2.255188 3.679317 2.929463 22 O 5.438145 4.690114 5.664986 6.300070 4.440114 23 H 3.687191 2.229138 3.268561 4.387953 4.538939 16 17 18 19 20 16 C 0.000000 17 O 1.408549 0.000000 18 C 1.489633 2.359396 0.000000 19 C 2.279972 1.410121 2.328756 0.000000 20 C 2.330440 2.360302 1.407887 1.488558 0.000000 21 H 2.246253 3.335523 1.092864 3.341995 2.235421 22 O 3.407267 2.235326 3.537384 1.220600 2.503473 23 H 3.350707 3.346751 2.230544 2.252399 1.093359 21 22 23 21 H 0.000000 22 O 4.527697 0.000000 23 H 2.693030 2.934861 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290978 -1.356034 0.358002 2 1 0 -1.113216 -2.440862 0.286291 3 6 0 -0.840960 -0.644123 1.463451 4 1 0 -0.349774 -1.160293 2.302949 5 6 0 -0.854510 0.752464 1.409119 6 1 0 -0.375174 1.343096 2.201308 7 6 0 -1.315133 1.360245 0.239355 8 1 0 -1.181410 2.445013 0.093300 9 6 0 -2.392688 -0.806875 -0.474777 10 6 0 -2.404694 0.714308 -0.560194 11 1 0 -3.363464 -1.155949 -0.022962 12 1 0 -2.345938 -1.246914 -1.506177 13 1 0 -2.346082 1.044234 -1.631057 14 1 0 -3.387817 1.091859 -0.161391 15 8 0 1.918263 2.224079 0.075543 16 6 0 1.456626 1.139747 -0.241772 17 8 0 2.154578 0.005922 0.217915 18 6 0 0.280183 0.693627 -1.039247 19 6 0 1.476688 -1.140132 -0.246272 20 6 0 0.281902 -0.714190 -1.025288 21 1 0 -0.118342 1.331888 -1.831808 22 8 0 1.969880 -2.215680 0.053432 23 1 0 -0.139168 -1.360871 -1.799843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549102 0.8584958 0.6516775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5205732100 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512314806103E-01 A.U. after 15 cycles Convg = 0.6103D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854611 -0.002173866 -0.000186721 2 1 -0.000044223 0.000274298 0.000343204 3 6 0.002319364 0.001373854 0.000318944 4 1 0.000172580 -0.000729913 -0.000136065 5 6 -0.005801462 -0.001281720 -0.000765198 6 1 0.001090501 -0.000146435 -0.000962652 7 6 -0.001666862 0.002231251 0.002732673 8 1 -0.000137406 0.000328978 0.000447767 9 6 -0.003447155 -0.001016308 -0.000816349 10 6 0.005864868 0.000618055 -0.001012615 11 1 -0.000088853 0.000130821 0.000080409 12 1 -0.000658796 -0.000063978 -0.000104004 13 1 0.000514939 0.000003415 0.000273774 14 1 0.000302019 -0.000387569 -0.000476053 15 8 0.000074984 -0.000420235 -0.000131362 16 6 0.000815582 -0.000207286 0.000627324 17 8 -0.000122207 0.000020967 0.000155069 18 6 -0.000230897 -0.000120509 0.000363592 19 6 -0.000151488 0.001244663 -0.000108482 20 6 0.000513798 -0.001876984 -0.000880131 21 1 -0.000747878 0.000482370 0.000051097 22 8 -0.000090141 -0.000061747 -0.000197431 23 1 0.000664122 0.001777880 0.000383213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005864868 RMS 0.001373484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003737283 RMS 0.000543204 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 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05084 -0.00204 0.00248 0.00694 0.01091 Eigenvalues --- 0.01259 0.01471 0.01533 0.01714 0.01874 Eigenvalues --- 0.02180 0.02447 0.02542 0.02609 0.03198 Eigenvalues --- 0.03466 0.03796 0.03845 0.04003 0.04446 Eigenvalues --- 0.05270 0.05393 0.05765 0.05981 0.06400 Eigenvalues --- 0.06682 0.07196 0.07278 0.07551 0.07759 Eigenvalues --- 0.09074 0.10940 0.11195 0.12182 0.13849 Eigenvalues --- 0.14737 0.16125 0.17093 0.18103 0.22244 Eigenvalues --- 0.25984 0.28630 0.30456 0.30960 0.31316 Eigenvalues --- 0.31452 0.34043 0.34763 0.35050 0.35467 Eigenvalues --- 0.37100 0.37488 0.37970 0.38686 0.39498 Eigenvalues --- 0.40607 0.42517 0.52861 0.61290 0.66479 Eigenvalues --- 0.73921 1.19204 1.20405 Eigenvectors required to have negative eigenvalues: R4 R13 D4 D22 D10 1 -0.20216 -0.20146 -0.19529 0.18968 0.18779 A5 D83 D39 A17 D17 1 0.18377 -0.17939 -0.17461 0.17039 0.16762 RFO step: Lambda0=1.182689217D-05 Lambda=-2.09568564D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.02615567 RMS(Int)= 0.00069131 Iteration 2 RMS(Cart)= 0.00074437 RMS(Int)= 0.00028038 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08178 0.00029 0.00000 0.00299 0.00299 2.08477 R2 2.62621 0.00062 0.00000 0.01236 0.01243 2.63864 R3 2.80856 0.00140 0.00000 0.01994 0.01975 2.82831 R4 4.62230 -0.00102 0.00000 0.00836 0.00848 4.63078 R5 2.08080 -0.00011 0.00000 -0.00256 -0.00256 2.07824 R6 2.64129 0.00016 0.00000 0.00522 0.00549 2.64678 R7 2.07541 0.00130 0.00000 0.00212 0.00220 2.07761 R8 2.63880 -0.00270 0.00000 -0.01318 -0.01313 2.62568 R9 5.10068 -0.00071 0.00000 0.06008 0.06043 5.16111 R10 5.78314 0.00018 0.00000 0.20624 0.20603 5.98917 R11 2.08379 -0.00050 0.00000 -0.00269 -0.00269 2.08110 R12 2.83059 -0.00374 0.00000 -0.02355 -0.02369 2.80690 R13 4.52069 0.00084 0.00000 0.13768 0.13758 4.65826 R14 2.87924 -0.00055 0.00000 -0.00134 -0.00117 2.87807 R15 2.12827 0.00017 0.00000 0.00076 0.00076 2.12903 R16 2.12088 0.00041 0.00000 -0.00042 -0.00042 2.12046 R17 5.04987 0.00010 0.00000 0.04966 0.04971 5.09958 R18 2.12040 -0.00040 0.00000 0.00254 0.00254 2.12294 R19 2.12804 -0.00029 0.00000 -0.00042 -0.00042 2.12762 R20 5.07975 -0.00073 0.00000 0.07717 0.07723 5.15698 R21 2.30638 0.00017 0.00000 -0.00028 -0.00028 2.30610 R22 2.66177 -0.00012 0.00000 0.00231 0.00224 2.66401 R23 2.81500 0.00075 0.00000 -0.00453 -0.00450 2.81050 R24 2.66474 -0.00023 0.00000 -0.00570 -0.00576 2.65898 R25 2.66052 -0.00071 0.00000 -0.00233 -0.00268 2.65784 R26 2.06521 -0.00042 0.00000 0.00250 0.00235 2.06756 R27 2.81297 -0.00049 0.00000 0.00506 0.00509 2.81805 R28 2.30660 -0.00021 0.00000 0.00018 0.00018 2.30678 R29 2.06615 0.00016 0.00000 -0.00249 -0.00273 2.06342 A1 2.09900 0.00021 0.00000 -0.00007 0.00017 2.09917 A2 2.03421 0.00016 0.00000 -0.00173 -0.00160 2.03261 A3 1.43502 -0.00017 0.00000 -0.02465 -0.02479 1.41023 A4 2.09032 -0.00045 0.00000 -0.00538 -0.00596 2.08436 A5 2.15347 0.00030 0.00000 0.02958 0.02972 2.18319 A6 2.10687 0.00048 0.00000 0.00744 0.00735 2.11422 A7 2.06894 -0.00095 0.00000 -0.01681 -0.01686 2.05207 A8 2.09712 0.00044 0.00000 0.00745 0.00747 2.10459 A9 2.10028 -0.00048 0.00000 -0.01463 -0.01494 2.08534 A10 2.06084 0.00075 0.00000 0.00852 0.00841 2.06924 A11 1.58020 0.00012 0.00000 -0.01109 -0.01120 1.56900 A12 2.11081 -0.00030 0.00000 0.01405 0.01306 2.12386 A13 2.07434 -0.00047 0.00000 0.05147 0.05165 2.12600 A14 0.91258 0.00059 0.00000 0.01616 0.01598 0.92856 A15 2.09339 -0.00015 0.00000 0.00912 0.00893 2.10231 A16 2.09371 0.00044 0.00000 0.00771 0.00739 2.10110 A17 2.15926 -0.00028 0.00000 -0.02158 -0.02122 2.13804 A18 2.02832 -0.00032 0.00000 -0.00236 -0.00265 2.02567 A19 1.40637 0.00010 0.00000 -0.00541 -0.00543 1.40094 A20 1.98905 -0.00094 0.00000 -0.01800 -0.01848 1.97056 A21 1.87512 0.00033 0.00000 -0.00367 -0.00312 1.87200 A22 1.91685 0.00040 0.00000 0.01202 0.01215 1.92900 A23 1.90197 0.00016 0.00000 -0.00209 -0.00273 1.89924 A24 1.91799 0.00032 0.00000 0.00831 0.00879 1.92678 A25 1.75771 0.00006 0.00000 -0.01628 -0.01641 1.74130 A26 1.85777 -0.00023 0.00000 0.00444 0.00420 1.86198 A27 2.60914 -0.00008 0.00000 0.02674 0.02628 2.63542 A28 0.96174 0.00055 0.00000 0.03318 0.03303 0.99476 A29 1.97674 0.00102 0.00000 0.01284 0.01259 1.98933 A30 1.92265 -0.00014 0.00000 -0.00299 -0.00299 1.91966 A31 1.87698 -0.00066 0.00000 0.00103 0.00161 1.87860 A32 1.92480 -0.00069 0.00000 -0.01332 -0.01293 1.91186 A33 1.89838 0.00024 0.00000 0.00929 0.00846 1.90684 A34 1.82265 -0.00010 0.00000 0.00268 0.00266 1.82531 A35 1.85981 0.00018 0.00000 -0.00747 -0.00754 1.85227 A36 0.97224 -0.00061 0.00000 -0.03365 -0.03384 0.93840 A37 2.55540 -0.00025 0.00000 -0.01888 -0.01977 2.53564 A38 2.02962 -0.00002 0.00000 -0.00402 -0.00402 2.02560 A39 2.35178 0.00013 0.00000 0.00249 0.00249 2.35427 A40 1.90178 -0.00011 0.00000 0.00152 0.00152 1.90330 A41 1.88450 -0.00009 0.00000 -0.00128 -0.00139 1.88311 A42 1.40997 0.00042 0.00000 0.01458 0.01464 1.42461 A43 1.58411 0.00006 0.00000 -0.00268 -0.00272 1.58140 A44 2.08495 -0.00059 0.00000 0.01779 0.01783 2.10278 A45 1.86836 -0.00024 0.00000 0.00062 0.00066 1.86903 A46 2.09593 0.00007 0.00000 -0.00236 -0.00281 2.09312 A47 2.20388 0.00024 0.00000 -0.01256 -0.01262 2.19126 A48 1.90241 0.00013 0.00000 0.00084 0.00086 1.90327 A49 2.02760 -0.00008 0.00000 0.00352 0.00351 2.03111 A50 2.35315 -0.00004 0.00000 -0.00436 -0.00437 2.34878 A51 1.86743 0.00032 0.00000 -0.00148 -0.00151 1.86592 A52 2.19437 -0.00045 0.00000 -0.00976 -0.00995 2.18442 A53 2.10669 0.00028 0.00000 -0.00342 -0.00366 2.10303 A54 1.11684 0.00025 0.00000 -0.01311 -0.01335 1.10349 A55 1.40293 -0.00010 0.00000 -0.02497 -0.02499 1.37794 A56 1.10987 -0.00006 0.00000 -0.03020 -0.03033 1.07954 A57 1.42111 0.00016 0.00000 -0.01804 -0.01828 1.40284 D1 -0.05611 0.00044 0.00000 0.00178 0.00187 -0.05424 D2 2.93229 0.00025 0.00000 -0.01191 -0.01192 2.92037 D3 2.70889 0.00024 0.00000 -0.02035 -0.02015 2.68874 D4 -0.58589 0.00005 0.00000 -0.03404 -0.03394 -0.61983 D5 -1.82504 0.00029 0.00000 0.01486 0.01512 -1.80992 D6 1.16336 0.00011 0.00000 0.00117 0.00133 1.16469 D7 -2.93023 -0.00014 0.00000 0.03721 0.03697 -2.89326 D8 1.24400 0.00003 0.00000 0.05380 0.05390 1.29790 D9 -0.76977 -0.00009 0.00000 0.04432 0.04430 -0.72547 D10 0.57437 0.00004 0.00000 0.05815 0.05775 0.63212 D11 -1.53459 0.00020 0.00000 0.07474 0.07469 -1.45990 D12 2.73483 0.00008 0.00000 0.06527 0.06508 2.79991 D13 -2.17784 0.00022 0.00000 0.02001 0.02018 -2.15766 D14 -0.06119 0.00043 0.00000 0.01007 0.00990 -0.05128 D15 -2.98800 0.00034 0.00000 -0.04516 -0.04464 -3.03264 D16 -0.00559 0.00010 0.00000 0.01189 0.01190 0.00631 D17 -0.81723 -0.00035 0.00000 0.00417 0.00453 -0.81270 D18 0.00128 0.00016 0.00000 -0.05876 -0.05835 -0.05707 D19 2.98369 -0.00008 0.00000 -0.00171 -0.00181 2.98188 D20 2.17205 -0.00053 0.00000 -0.00943 -0.00918 2.16287 D21 -2.96020 0.00014 0.00000 0.02654 0.02659 -2.93361 D22 0.58301 0.00028 0.00000 -0.01387 -0.01401 0.56900 D23 -1.23145 -0.00004 0.00000 0.01115 0.01120 -1.22025 D24 0.02121 -0.00013 0.00000 0.08121 0.08176 0.10297 D25 -2.71877 0.00002 0.00000 0.04079 0.04116 -2.67761 D26 1.74996 -0.00030 0.00000 0.06582 0.06637 1.81632 D27 -1.79984 0.00006 0.00000 0.01489 0.01491 -1.78493 D28 1.74337 0.00021 0.00000 -0.02553 -0.02570 1.71767 D29 -0.07109 -0.00011 0.00000 -0.00050 -0.00049 -0.07158 D30 -1.85027 0.00111 0.00000 0.03025 0.03031 -1.81996 D31 0.01987 0.00085 0.00000 0.03080 0.03089 0.05076 D32 2.34811 0.00087 0.00000 0.02251 0.02248 2.37058 D33 0.34155 0.00042 0.00000 0.02582 0.02558 0.36713 D34 2.21169 0.00016 0.00000 0.02637 0.02616 2.23785 D35 -1.74325 0.00018 0.00000 0.01808 0.01774 -1.72551 D36 2.23389 0.00052 0.00000 0.01687 0.01709 2.25098 D37 -2.17916 0.00025 0.00000 0.01742 0.01767 -2.16148 D38 0.14909 0.00028 0.00000 0.00913 0.00926 0.15834 D39 -0.54336 -0.00024 0.00000 0.03753 0.03791 -0.50545 D40 -2.70823 0.00002 0.00000 0.04788 0.04800 -2.66023 D41 1.55471 0.00025 0.00000 0.05776 0.05762 1.61233 D42 2.98539 -0.00013 0.00000 -0.00389 -0.00344 2.98195 D43 0.82053 0.00014 0.00000 0.00646 0.00664 0.82717 D44 -1.19972 0.00036 0.00000 0.01635 0.01627 -1.18346 D45 0.15504 0.00031 0.00000 0.00571 0.00577 0.16081 D46 2.24660 0.00015 0.00000 0.00902 0.00915 2.25575 D47 -0.02102 -0.00010 0.00000 -0.05548 -0.05535 -0.07638 D48 2.14267 -0.00006 0.00000 -0.06018 -0.06005 2.08262 D49 -2.10687 -0.00008 0.00000 -0.07129 -0.07154 -2.17841 D50 1.12479 0.00067 0.00000 -0.02396 -0.02370 1.10109 D51 2.07288 -0.00018 0.00000 -0.07340 -0.07298 1.99991 D52 -2.04661 -0.00014 0.00000 -0.07810 -0.07767 -2.12428 D53 -0.01296 -0.00017 0.00000 -0.08921 -0.08916 -0.10212 D54 -3.06449 0.00058 0.00000 -0.04188 -0.04132 -3.10581 D55 -2.18087 -0.00018 0.00000 -0.06458 -0.06452 -2.24539 D56 -0.01718 -0.00014 0.00000 -0.06928 -0.06921 -0.08639 D57 2.01647 -0.00017 0.00000 -0.08039 -0.08070 1.93577 D58 -1.03506 0.00058 0.00000 -0.03307 -0.03286 -1.06792 D59 -1.19333 0.00041 0.00000 -0.03442 -0.03476 -1.22809 D60 0.97036 0.00045 0.00000 -0.03912 -0.03945 0.93091 D61 3.00400 0.00042 0.00000 -0.05023 -0.05094 2.95306 D62 -0.04752 0.00118 0.00000 -0.00291 -0.00310 -0.05062 D63 1.00598 -0.00098 0.00000 0.01695 0.01677 1.02275 D64 -2.36928 0.00020 0.00000 0.08003 0.08115 -2.28813 D65 2.87131 -0.00063 0.00000 0.03755 0.03728 2.90859 D66 -0.91139 -0.00120 0.00000 -0.01229 -0.01201 -0.92340 D67 -2.74290 -0.00038 0.00000 0.00842 0.00855 -2.73435 D68 2.38476 0.00003 0.00000 0.06443 0.06331 2.44808 D69 -3.14069 0.00000 0.00000 -0.00589 -0.00590 3.13660 D70 -0.00239 0.00004 0.00000 -0.00720 -0.00720 -0.00960 D71 -1.59439 0.00000 0.00000 -0.00006 -0.00009 -1.59448 D72 -3.12954 -0.00023 0.00000 -0.00167 -0.00168 -3.13122 D73 0.47914 -0.00044 0.00000 0.02866 0.02869 0.50783 D74 1.55136 -0.00006 0.00000 0.00161 0.00158 1.55294 D75 0.01622 -0.00029 0.00000 0.00000 -0.00001 0.01620 D76 -2.65829 -0.00050 0.00000 0.03033 0.03036 -2.62793 D77 -0.01170 0.00021 0.00000 0.01147 0.01147 -0.00024 D78 3.12419 -0.00007 0.00000 0.01064 0.01063 3.13482 D79 -1.42921 -0.00006 0.00000 -0.00756 -0.00762 -1.43683 D80 2.21242 -0.00048 0.00000 0.02244 0.02224 2.23466 D81 -0.02257 0.00040 0.00000 0.00684 0.00684 -0.01573 D82 -2.66413 -0.00002 0.00000 0.03684 0.03670 -2.62743 D83 2.61464 0.00056 0.00000 -0.02203 -0.02200 2.59264 D84 -0.02692 0.00014 0.00000 0.00797 0.00786 -0.01906 D85 -0.07639 -0.00007 0.00000 -0.00338 -0.00341 -0.07980 D86 -0.61841 0.00068 0.00000 0.00621 0.00597 -0.61244 D87 -1.76215 -0.00029 0.00000 -0.03264 -0.03274 -1.79489 D88 -2.30417 0.00046 0.00000 -0.02305 -0.02336 -2.32753 D89 1.94274 -0.00039 0.00000 -0.00060 -0.00090 1.94185 D90 1.40072 0.00036 0.00000 0.00900 0.00848 1.40921 D91 0.02193 -0.00038 0.00000 -0.01150 -0.01152 0.01042 D92 2.69376 -0.00024 0.00000 -0.04191 -0.04191 2.65185 D93 -3.11245 -0.00003 0.00000 -0.01049 -0.01051 -3.12295 D94 -0.44062 0.00011 0.00000 -0.04090 -0.04090 -0.48152 D95 -1.94522 -0.00002 0.00000 -0.03252 -0.03230 -1.97752 D96 -1.42536 0.00024 0.00000 -0.03691 -0.03681 -1.46217 D97 1.75884 -0.00046 0.00000 0.00110 0.00110 1.75993 D98 2.27870 -0.00020 0.00000 -0.00329 -0.00341 2.27529 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.170205 0.001800 NO RMS Displacement 0.026414 0.001200 NO Predicted change in Energy=-5.162891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066570 -0.012762 -0.050613 2 1 0 0.124480 -0.235097 1.028411 3 6 0 1.165866 0.532379 -0.716982 4 1 0 2.085774 0.796236 -0.175121 5 6 0 1.136153 0.541333 -2.117253 6 1 0 2.025689 0.867061 -2.675249 7 6 0 0.021275 0.019068 -2.761341 8 1 0 0.041171 -0.170778 -3.845943 9 6 0 -1.304834 0.172543 -0.620661 10 6 0 -1.324607 0.130775 -2.142968 11 1 0 -1.675024 1.180592 -0.279928 12 1 0 -2.012312 -0.589722 -0.199311 13 1 0 -1.976900 -0.716617 -2.487191 14 1 0 -1.802593 1.072171 -2.534025 15 8 0 2.326563 -2.364021 -3.568441 16 6 0 1.730904 -2.284011 -2.506364 17 8 0 2.514475 -2.433817 -1.344070 18 6 0 0.314119 -2.063155 -2.111569 19 6 0 1.664417 -2.305859 -0.230122 20 6 0 0.272156 -2.062476 -0.705728 21 1 0 -0.494071 -2.391484 -2.771948 22 8 0 2.187662 -2.418081 0.867019 23 1 0 -0.582249 -2.375251 -0.102036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103213 0.000000 3 C 1.396309 2.172533 0.000000 4 H 2.178799 2.521669 1.099757 0.000000 5 C 2.392076 3.394337 1.400615 2.176840 0.000000 6 H 3.391305 4.306558 2.164744 2.501852 1.099424 7 C 2.711294 3.799668 2.398538 3.399218 1.389448 8 H 3.798703 4.875490 3.398495 4.311665 2.166670 9 C 1.496677 2.220034 2.498623 3.476165 2.886903 10 C 2.516729 3.505904 2.897788 3.993239 2.494907 11 H 2.123636 2.637071 2.946498 3.781840 3.418644 12 H 2.162578 2.489767 3.409972 4.326174 3.856244 13 H 3.257006 4.123968 3.817146 4.913218 3.377927 14 H 3.292140 4.255997 3.522040 4.556310 3.015247 15 O 4.796989 5.523815 4.226958 4.643256 3.458917 16 C 3.736214 4.390134 3.384259 3.879246 2.913367 17 O 3.677877 4.021829 3.318178 3.461715 3.368843 18 C 2.917693 3.638301 3.067107 3.881328 2.731141 19 C 2.800649 2.871126 2.922530 3.131064 3.456418 20 C 2.161659 2.523561 2.744470 3.426804 3.085241 21 H 3.657636 4.413087 3.940463 4.853933 3.418724 22 O 3.335661 3.008020 3.501191 3.380572 4.332398 23 H 2.450502 2.521435 3.447952 4.145120 3.939602 6 7 8 9 10 6 H 0.000000 7 C 2.178114 0.000000 8 H 2.527043 1.101271 0.000000 9 C 3.974427 2.522822 3.511700 0.000000 10 C 3.471300 1.485349 2.203726 1.523008 0.000000 11 H 4.419405 3.222418 4.181864 1.126634 2.166985 12 H 4.955597 3.327176 4.205976 1.122101 2.184001 13 H 4.308610 2.146879 2.493342 2.173985 1.123409 14 H 3.836373 2.118299 2.581766 2.172109 1.125887 15 O 3.365741 3.412459 3.179676 5.320771 4.646184 16 C 3.169334 2.879587 3.019176 4.336616 3.911445 17 O 3.592596 3.773771 4.183055 4.680123 4.685501 18 C 3.439967 2.200821 2.581403 3.137222 2.738566 19 C 4.022012 3.809498 4.501962 3.887345 4.304699 20 C 3.941583 2.936207 3.673258 2.736685 3.070124 21 H 4.120274 2.465047 2.524180 3.443778 2.728956 22 O 4.833844 4.878311 5.645334 4.595873 5.281356 23 H 4.892377 3.628899 4.389213 2.698583 3.316122 11 12 13 14 15 11 H 0.000000 12 H 1.803961 0.000000 13 H 2.926182 2.291670 0.000000 14 H 2.260306 2.873458 1.797871 0.000000 15 O 6.276249 5.772782 4.733164 5.470591 0.000000 16 C 5.344234 4.712195 4.025532 4.873431 1.220335 17 O 5.634559 5.020255 4.942464 5.687268 2.233384 18 C 4.222973 3.352614 2.683846 3.806470 2.502583 19 C 4.828011 4.057636 4.569381 5.360897 3.403849 20 C 3.806614 2.764825 3.169101 4.180103 3.536473 21 H 4.512709 3.488533 2.255006 3.710222 2.931063 22 O 5.402432 4.703162 5.611531 6.298499 4.437963 23 H 3.724221 2.289684 3.222589 4.391870 4.525182 16 17 18 19 20 16 C 0.000000 17 O 1.409734 0.000000 18 C 1.487252 2.359663 0.000000 19 C 2.277317 1.407072 2.328530 0.000000 20 C 2.327941 2.360798 1.406467 1.491250 0.000000 21 H 2.243346 3.330462 1.094108 3.335757 2.228141 22 O 3.406804 2.235166 3.536682 1.220695 2.503827 23 H 3.337633 3.337031 2.222409 2.251384 1.091916 21 22 23 21 H 0.000000 22 O 4.520451 0.000000 23 H 2.671416 2.934844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256538 -1.346931 0.340255 2 1 0 -1.042900 -2.425567 0.250904 3 6 0 -0.843366 -0.638766 1.470506 4 1 0 -0.346317 -1.146890 2.309683 5 6 0 -0.895649 0.759746 1.414359 6 1 0 -0.482426 1.350406 2.244479 7 6 0 -1.358816 1.360945 0.250486 8 1 0 -1.233029 2.443667 0.093358 9 6 0 -2.390631 -0.821288 -0.482894 10 6 0 -2.403007 0.699014 -0.572786 11 1 0 -3.345788 -1.164195 0.006383 12 1 0 -2.374223 -1.273627 -1.509651 13 1 0 -2.301458 1.012784 -1.646697 14 1 0 -3.403587 1.083182 -0.228002 15 8 0 1.938790 2.221046 0.074708 16 6 0 1.469482 1.140476 -0.243625 17 8 0 2.162279 0.003628 0.220012 18 6 0 0.294902 0.700698 -1.042923 19 6 0 1.476037 -1.136820 -0.236389 20 6 0 0.288567 -0.705683 -1.028767 21 1 0 -0.078754 1.330366 -1.855924 22 8 0 1.952657 -2.216895 0.074046 23 1 0 -0.107211 -1.340707 -1.823993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527558 0.8533315 0.6502367 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0568967204 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505670008305E-01 A.U. after 14 cycles Convg = 0.7900D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001805962 0.000451512 0.000066342 2 1 -0.000188725 0.001729378 -0.000483982 3 6 -0.005915319 -0.004290400 -0.000533487 4 1 0.000052710 -0.000530265 -0.000016613 5 6 0.000154010 0.005102779 0.003284932 6 1 0.000863178 -0.002644675 -0.001686085 7 6 0.002498618 -0.003636260 -0.000652793 8 1 0.000573879 0.000539378 -0.000695374 9 6 0.005780648 0.000439930 0.000673435 10 6 -0.004570971 -0.001962130 0.001194964 11 1 0.000000776 -0.000635293 0.000495077 12 1 0.000936756 0.000048114 -0.000488275 13 1 0.000042287 -0.000051345 -0.000372265 14 1 0.000231861 0.000513564 0.000308455 15 8 0.000068332 -0.000502935 -0.000487860 16 6 0.001281301 0.001099160 -0.000885673 17 8 0.000371113 0.000406245 -0.000156706 18 6 -0.001253668 -0.001735409 -0.000511861 19 6 -0.000879888 0.000901363 0.001278242 20 6 0.002467843 -0.001812722 -0.001475674 21 1 0.000023376 0.003941679 -0.000492016 22 8 0.000022269 -0.000145785 -0.000117489 23 1 -0.000754426 0.002774118 0.001754707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915319 RMS 0.001876326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003866803 RMS 0.000713520 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 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05082 -0.00015 0.00553 0.00695 0.01100 Eigenvalues --- 0.01313 0.01486 0.01534 0.01710 0.01873 Eigenvalues --- 0.02180 0.02434 0.02541 0.02641 0.03212 Eigenvalues --- 0.03462 0.03814 0.03835 0.04005 0.04468 Eigenvalues --- 0.05255 0.05409 0.05791 0.05946 0.06365 Eigenvalues --- 0.06670 0.07217 0.07323 0.07561 0.07718 Eigenvalues --- 0.09093 0.10957 0.11150 0.12174 0.13709 Eigenvalues --- 0.14679 0.16039 0.17043 0.18070 0.22228 Eigenvalues --- 0.25995 0.28559 0.30431 0.30923 0.31314 Eigenvalues --- 0.31446 0.33997 0.34729 0.35049 0.35476 Eigenvalues --- 0.37072 0.37438 0.38010 0.38675 0.39450 Eigenvalues --- 0.40569 0.42443 0.52846 0.61248 0.66513 Eigenvalues --- 0.73843 1.19205 1.20403 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D22 D10 1 0.20841 0.20383 0.19442 -0.18992 -0.18482 A5 D39 D83 D17 A17 1 -0.18413 0.17762 0.17758 -0.16770 -0.16768 RFO step: Lambda0=1.983326842D-05 Lambda=-1.38022032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04697521 RMS(Int)= 0.00210403 Iteration 2 RMS(Cart)= 0.00213734 RMS(Int)= 0.00087095 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00087094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08477 -0.00083 0.00000 -0.00003 -0.00003 2.08474 R2 2.63864 -0.00334 0.00000 -0.00100 -0.00117 2.63747 R3 2.82831 -0.00387 0.00000 -0.00038 -0.00141 2.82690 R4 4.63078 -0.00106 0.00000 -0.02158 -0.02017 4.61061 R5 2.07824 -0.00009 0.00000 0.00063 0.00063 2.07886 R6 2.64678 -0.00076 0.00000 -0.00361 -0.00321 2.64356 R7 2.07761 0.00110 0.00000 0.00215 0.00204 2.07965 R8 2.62568 -0.00036 0.00000 0.00131 0.00117 2.62684 R9 5.16111 -0.00057 0.00000 -0.05565 -0.05513 5.10598 R10 5.98917 -0.00084 0.00000 -0.18311 -0.18281 5.80636 R11 2.08110 0.00060 0.00000 0.00057 0.00057 2.08167 R12 2.80690 0.00201 0.00000 -0.00237 -0.00289 2.80401 R13 4.65826 -0.00144 0.00000 -0.10058 -0.09972 4.55854 R14 2.87807 0.00021 0.00000 -0.00029 -0.00034 2.87773 R15 2.12903 -0.00042 0.00000 -0.00124 -0.00124 2.12779 R16 2.12046 -0.00081 0.00000 0.00163 0.00163 2.12209 R17 5.09958 -0.00094 0.00000 -0.03940 -0.04007 5.05951 R18 2.12294 0.00013 0.00000 -0.00194 -0.00194 2.12099 R19 2.12762 0.00022 0.00000 0.00100 0.00100 2.12861 R20 5.15698 -0.00026 0.00000 -0.05908 -0.06034 5.09664 R21 2.30610 0.00049 0.00000 0.00040 0.00040 2.30650 R22 2.66401 0.00035 0.00000 -0.00183 -0.00182 2.66219 R23 2.81050 0.00145 0.00000 0.00247 0.00241 2.81291 R24 2.65898 0.00069 0.00000 0.00216 0.00221 2.66119 R25 2.65784 0.00104 0.00000 0.00275 0.00238 2.66022 R26 2.06756 0.00016 0.00000 -0.00145 -0.00128 2.06628 R27 2.81805 -0.00044 0.00000 -0.00294 -0.00291 2.81515 R28 2.30678 -0.00008 0.00000 -0.00018 -0.00018 2.30660 R29 2.06342 0.00125 0.00000 0.00200 0.00206 2.06548 A1 2.09917 0.00002 0.00000 -0.00563 -0.00545 2.09372 A2 2.03261 0.00034 0.00000 -0.00429 -0.00380 2.02881 A3 1.41023 0.00043 0.00000 0.00894 0.00933 1.41956 A4 2.08436 -0.00040 0.00000 0.01292 0.01237 2.09673 A5 2.18319 -0.00082 0.00000 -0.01009 -0.01005 2.17314 A6 2.11422 -0.00122 0.00000 -0.00465 -0.00436 2.10986 A7 2.05207 0.00226 0.00000 0.00592 0.00517 2.05724 A8 2.10459 -0.00098 0.00000 -0.00227 -0.00183 2.10276 A9 2.08534 0.00182 0.00000 0.00817 0.00804 2.09338 A10 2.06924 -0.00113 0.00000 -0.00284 -0.00328 2.06596 A11 1.56900 -0.00060 0.00000 0.01109 0.01101 1.58002 A12 2.12386 -0.00077 0.00000 -0.00850 -0.00846 2.11540 A13 2.12600 -0.00085 0.00000 -0.04280 -0.04255 2.08345 A14 0.92856 -0.00032 0.00000 -0.00267 -0.00298 0.92558 A15 2.10231 -0.00015 0.00000 0.00020 0.00015 2.10246 A16 2.10110 -0.00076 0.00000 -0.01050 -0.01094 2.09016 A17 2.13804 0.00058 0.00000 0.00820 0.00838 2.14642 A18 2.02567 0.00082 0.00000 0.00070 0.00092 2.02659 A19 1.40094 -0.00003 0.00000 0.00903 0.00933 1.41027 A20 1.97056 0.00113 0.00000 0.00433 0.00228 1.97284 A21 1.87200 -0.00041 0.00000 0.00879 0.01160 1.88360 A22 1.92900 -0.00072 0.00000 -0.00498 -0.00598 1.92303 A23 1.89924 -0.00011 0.00000 0.00408 0.00325 1.90249 A24 1.92678 -0.00010 0.00000 -0.00716 -0.00501 1.92177 A25 1.74130 0.00023 0.00000 0.07091 0.07025 1.81155 A26 1.86198 0.00017 0.00000 -0.00492 -0.00607 1.85591 A27 2.63542 -0.00017 0.00000 -0.08192 -0.08176 2.55366 A28 0.99476 -0.00043 0.00000 -0.06018 -0.05884 0.93592 A29 1.98933 -0.00088 0.00000 0.00261 0.00007 1.98940 A30 1.91966 -0.00005 0.00000 0.00311 0.00241 1.92207 A31 1.87860 0.00032 0.00000 -0.01343 -0.01021 1.86838 A32 1.91186 0.00097 0.00000 0.00076 0.00276 1.91462 A33 1.90684 -0.00028 0.00000 -0.00126 -0.00203 1.90481 A34 1.82531 0.00049 0.00000 -0.05869 -0.05905 1.76626 A35 1.85227 -0.00004 0.00000 0.00844 0.00724 1.85951 A36 0.93840 0.00031 0.00000 0.05919 0.05975 0.99815 A37 2.53564 -0.00001 0.00000 0.07117 0.07043 2.60606 A38 2.02560 0.00023 0.00000 0.00152 0.00158 2.02718 A39 2.35427 -0.00002 0.00000 -0.00238 -0.00232 2.35196 A40 1.90330 -0.00021 0.00000 0.00088 0.00074 1.90405 A41 1.88311 0.00030 0.00000 0.00030 0.00026 1.88337 A42 1.42461 0.00027 0.00000 -0.01282 -0.01284 1.41177 A43 1.58140 -0.00072 0.00000 0.00572 0.00546 1.58685 A44 2.10278 -0.00020 0.00000 -0.01814 -0.01785 2.08494 A45 1.86903 -0.00050 0.00000 -0.00233 -0.00216 1.86687 A46 2.09312 0.00000 0.00000 0.01101 0.01076 2.10388 A47 2.19126 0.00075 0.00000 0.00471 0.00452 2.19578 A48 1.90327 -0.00007 0.00000 -0.00037 -0.00039 1.90288 A49 2.03111 -0.00007 0.00000 -0.00193 -0.00192 2.02919 A50 2.34878 0.00014 0.00000 0.00228 0.00229 2.35107 A51 1.86592 0.00049 0.00000 0.00172 0.00165 1.86757 A52 2.18442 0.00041 0.00000 0.00980 0.00959 2.19401 A53 2.10303 -0.00061 0.00000 -0.00160 -0.00143 2.10160 A54 1.10349 0.00000 0.00000 0.01693 0.01634 1.11983 A55 1.37794 0.00015 0.00000 0.03255 0.03186 1.40980 A56 1.07954 0.00074 0.00000 0.01600 0.01555 1.09510 A57 1.40284 -0.00007 0.00000 0.00312 0.00202 1.40485 D1 -0.05424 0.00024 0.00000 0.01386 0.01416 -0.04007 D2 2.92037 0.00059 0.00000 0.00702 0.00729 2.92766 D3 2.68874 0.00022 0.00000 0.02145 0.02234 2.71109 D4 -0.61983 0.00058 0.00000 0.01461 0.01547 -0.60437 D5 -1.80992 0.00020 0.00000 0.01310 0.01265 -1.79727 D6 1.16469 0.00056 0.00000 0.00626 0.00578 1.17047 D7 -2.89326 -0.00052 0.00000 -0.09073 -0.09071 -2.98397 D8 1.29790 -0.00078 0.00000 -0.10424 -0.10400 1.19391 D9 -0.72547 -0.00038 0.00000 -0.10074 -0.10014 -0.82561 D10 0.63212 -0.00044 0.00000 -0.09754 -0.09804 0.53407 D11 -1.45990 -0.00070 0.00000 -0.11105 -0.11133 -1.57124 D12 2.79991 -0.00030 0.00000 -0.10756 -0.10748 2.69243 D13 -2.15766 -0.00053 0.00000 -0.03533 -0.03549 -2.19315 D14 -0.05128 -0.00039 0.00000 -0.03819 -0.03787 -0.08916 D15 -3.03264 0.00020 0.00000 0.06330 0.06361 -2.96904 D16 0.00631 -0.00077 0.00000 0.02859 0.02870 0.03500 D17 -0.81270 -0.00050 0.00000 0.02219 0.02264 -0.79006 D18 -0.05707 0.00052 0.00000 0.05625 0.05651 -0.00056 D19 2.98188 -0.00045 0.00000 0.02155 0.02159 3.00347 D20 2.16287 -0.00017 0.00000 0.01514 0.01554 2.17841 D21 -2.93361 -0.00003 0.00000 -0.02244 -0.02264 -2.95625 D22 0.56900 0.00010 0.00000 0.00832 0.00744 0.57643 D23 -1.22025 0.00023 0.00000 -0.00431 -0.00387 -1.22413 D24 0.10297 -0.00087 0.00000 -0.05692 -0.05699 0.04598 D25 -2.67761 -0.00074 0.00000 -0.02616 -0.02691 -2.70453 D26 1.81632 -0.00061 0.00000 -0.03878 -0.03823 1.77810 D27 -1.78493 -0.00007 0.00000 -0.00462 -0.00481 -1.78974 D28 1.71767 0.00006 0.00000 0.02614 0.02527 1.74294 D29 -0.07158 0.00019 0.00000 0.01352 0.01396 -0.05762 D30 -1.81996 -0.00123 0.00000 -0.04650 -0.04636 -1.86633 D31 0.05076 -0.00163 0.00000 -0.04928 -0.04897 0.00179 D32 2.37058 -0.00136 0.00000 -0.04874 -0.04872 2.32186 D33 0.36713 0.00022 0.00000 -0.04653 -0.04642 0.32071 D34 2.23785 -0.00018 0.00000 -0.04931 -0.04903 2.18882 D35 -1.72551 0.00009 0.00000 -0.04877 -0.04878 -1.77429 D36 2.25098 -0.00043 0.00000 -0.03374 -0.03328 2.21770 D37 -2.16148 -0.00083 0.00000 -0.03652 -0.03589 -2.19737 D38 0.15834 -0.00056 0.00000 -0.03598 -0.03564 0.12270 D39 -0.50545 0.00026 0.00000 -0.09173 -0.09121 -0.59666 D40 -2.66023 -0.00034 0.00000 -0.09704 -0.09677 -2.75700 D41 1.61233 -0.00044 0.00000 -0.10125 -0.10096 1.51137 D42 2.98195 0.00056 0.00000 -0.06230 -0.06238 2.91957 D43 0.82717 -0.00004 0.00000 -0.06760 -0.06794 0.75923 D44 -1.18346 -0.00014 0.00000 -0.07182 -0.07213 -1.25559 D45 0.16081 -0.00049 0.00000 -0.03392 -0.03414 0.12666 D46 2.25575 -0.00059 0.00000 -0.02654 -0.02640 2.22935 D47 -0.07638 -0.00023 0.00000 0.12629 0.12642 0.05005 D48 2.08262 -0.00018 0.00000 0.13284 0.13178 2.21440 D49 -2.17841 0.00015 0.00000 0.14268 0.14088 -2.03753 D50 1.10109 -0.00071 0.00000 0.08467 0.08449 1.18558 D51 1.99991 -0.00012 0.00000 0.14273 0.14466 2.14457 D52 -2.12428 -0.00007 0.00000 0.14928 0.15002 -1.97426 D53 -0.10212 0.00026 0.00000 0.15912 0.15912 0.05699 D54 -3.10581 -0.00060 0.00000 0.10111 0.10272 -3.00309 D55 -2.24539 -0.00004 0.00000 0.13511 0.13639 -2.10900 D56 -0.08639 0.00001 0.00000 0.14166 0.14174 0.05536 D57 1.93577 0.00035 0.00000 0.15149 0.15084 2.08661 D58 -1.06792 -0.00051 0.00000 0.09348 0.09445 -0.97347 D59 -1.22809 -0.00042 0.00000 0.09452 0.09497 -1.13313 D60 0.93091 -0.00036 0.00000 0.10107 0.10032 1.03123 D61 2.95306 -0.00003 0.00000 0.11091 0.10942 3.06249 D62 -0.05062 -0.00089 0.00000 0.05290 0.05303 0.00241 D63 1.02275 0.00019 0.00000 -0.05869 -0.05972 0.96303 D64 -2.28813 -0.00034 0.00000 -0.12833 -0.12384 -2.41197 D65 2.90859 -0.00006 0.00000 -0.10986 -0.11293 2.79566 D66 -0.92340 0.00137 0.00000 -0.04268 -0.04193 -0.96533 D67 -2.73435 0.00047 0.00000 -0.08939 -0.08684 -2.82119 D68 2.44808 -0.00006 0.00000 -0.11635 -0.12049 2.32758 D69 3.13660 -0.00016 0.00000 0.00948 0.00939 -3.13720 D70 -0.00960 -0.00008 0.00000 0.01097 0.01090 0.00130 D71 -1.59448 -0.00049 0.00000 -0.00769 -0.00783 -1.60232 D72 -3.13122 0.00012 0.00000 -0.01010 -0.00996 -3.14119 D73 0.50783 -0.00056 0.00000 -0.03444 -0.03449 0.47334 D74 1.55294 -0.00059 0.00000 -0.00960 -0.00975 1.54319 D75 0.01620 0.00002 0.00000 -0.01202 -0.01189 0.00432 D76 -2.62793 -0.00066 0.00000 -0.03635 -0.03642 -2.66435 D77 -0.00024 0.00010 0.00000 -0.00597 -0.00596 -0.00619 D78 3.13482 0.00016 0.00000 -0.00811 -0.00804 3.12677 D79 -1.43683 -0.00004 0.00000 0.01959 0.01959 -1.41724 D80 2.23466 -0.00038 0.00000 0.00212 0.00177 2.23642 D81 -0.01573 0.00004 0.00000 0.00802 0.00791 -0.00783 D82 -2.62743 -0.00030 0.00000 -0.00944 -0.00992 -2.63735 D83 2.59264 0.00045 0.00000 0.03623 0.03622 2.62885 D84 -0.01906 0.00011 0.00000 0.01876 0.01839 -0.00067 D85 -0.07980 0.00028 0.00000 0.01709 0.01715 -0.06265 D86 -0.61244 -0.00022 0.00000 0.02144 0.02124 -0.59120 D87 -1.79489 0.00005 0.00000 0.03888 0.03903 -1.75586 D88 -2.32753 -0.00045 0.00000 0.04323 0.04312 -2.28441 D89 1.94185 -0.00032 0.00000 0.01130 0.01104 1.95288 D90 1.40921 -0.00082 0.00000 0.01565 0.01513 1.42433 D91 0.01042 -0.00008 0.00000 -0.00155 -0.00149 0.00893 D92 2.65185 0.00059 0.00000 0.01904 0.01916 2.67100 D93 -3.12295 -0.00015 0.00000 0.00118 0.00117 -3.12178 D94 -0.48152 0.00052 0.00000 0.02176 0.02182 -0.45970 D95 -1.97752 0.00053 0.00000 0.03618 0.03644 -1.94108 D96 -1.46217 0.00010 0.00000 0.04881 0.04903 -1.41314 D97 1.75993 -0.00021 0.00000 0.01496 0.01497 1.77491 D98 2.27529 -0.00064 0.00000 0.02759 0.02756 2.30285 Item Value Threshold Converged? Maximum Force 0.003867 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.206952 0.001800 NO RMS Displacement 0.046791 0.001200 NO Predicted change in Energy=-8.683056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050465 0.003612 -0.048537 2 1 0 0.099934 -0.178395 1.038418 3 6 0 1.152542 0.539681 -0.716378 4 1 0 2.063590 0.820703 -0.167551 5 6 0 1.147083 0.511161 -2.114990 6 1 0 2.058980 0.771703 -2.673269 7 6 0 0.031054 -0.008268 -2.760713 8 1 0 0.055597 -0.209515 -3.843471 9 6 0 -1.319254 0.132472 -0.635964 10 6 0 -1.314240 0.162661 -2.158483 11 1 0 -1.772464 1.088925 -0.251750 12 1 0 -1.978223 -0.699237 -0.268455 13 1 0 -2.016747 -0.617877 -2.554697 14 1 0 -1.709227 1.157470 -2.509410 15 8 0 2.276301 -2.362202 -3.587984 16 6 0 1.708008 -2.276475 -2.511215 17 8 0 2.519481 -2.415837 -1.368094 18 6 0 0.299442 -2.054223 -2.084292 19 6 0 1.693990 -2.294561 -0.233632 20 6 0 0.291383 -2.058521 -0.676596 21 1 0 -0.530697 -2.354020 -2.729719 22 8 0 2.244694 -2.408306 0.849720 23 1 0 -0.547011 -2.361926 -0.044375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103197 0.000000 3 C 1.395691 2.168622 0.000000 4 H 2.175885 2.511674 1.100088 0.000000 5 C 2.393826 3.393521 1.398914 2.174470 0.000000 6 H 3.393127 4.303157 2.169075 2.506201 1.100506 7 C 2.712272 3.803562 2.395264 3.397482 1.390066 8 H 3.800917 4.882189 3.397542 4.313440 2.167570 9 C 1.495929 2.216819 2.506403 3.483777 2.900645 10 C 2.517854 3.512319 2.882157 3.975748 2.486253 11 H 2.131261 2.603173 3.012177 3.846342 3.511300 12 H 2.158225 2.509567 3.396651 4.319334 3.826524 13 H 3.307636 4.193323 3.842362 4.941369 3.387903 14 H 3.237870 4.200557 3.433126 4.453299 2.954960 15 O 4.804071 5.559602 4.234369 4.677123 3.420681 16 C 3.743130 4.425803 3.385368 3.900219 2.870983 17 O 3.700136 4.080644 3.320895 3.482001 3.317929 18 C 2.905335 3.648266 3.054064 3.879602 2.701968 19 C 2.831436 2.938925 2.925600 3.137808 3.422088 20 C 2.169076 2.552018 2.737485 3.419031 3.066670 21 H 3.617308 4.396578 3.906449 4.834656 3.376700 22 O 3.382138 3.099694 3.512277 3.390301 4.303202 23 H 2.439828 2.521663 3.429196 4.118196 3.925815 6 7 8 9 10 6 H 0.000000 7 C 2.174507 0.000000 8 H 2.519068 1.101575 0.000000 9 C 3.996459 2.521448 3.506462 0.000000 10 C 3.466201 1.483818 2.203215 1.522827 0.000000 11 H 4.543604 3.278934 4.234172 1.125976 2.168770 12 H 4.924002 3.275055 4.142100 1.122962 2.180813 13 H 4.307730 2.146522 2.474330 2.175100 1.122381 14 H 3.791444 2.109663 2.600572 2.170829 1.126414 15 O 3.271894 3.356563 3.103362 5.278810 4.616318 16 C 3.072594 2.831817 2.962717 4.299291 3.899716 17 O 3.475048 3.732030 4.131110 4.665381 4.687301 18 C 3.380640 2.171523 2.560687 3.082121 2.743000 19 C 3.935355 3.791916 4.479139 3.889987 4.335025 20 C 3.888607 2.935107 3.674713 2.719605 3.115712 21 H 4.059527 2.412277 2.486582 3.344889 2.697024 22 O 4.749569 4.867814 5.626088 4.622179 5.322140 23 H 4.849938 3.640379 4.407850 2.677379 3.381070 11 12 13 14 15 11 H 0.000000 12 H 1.800039 0.000000 13 H 2.876876 2.288014 0.000000 14 H 2.259585 2.922601 1.802353 0.000000 15 O 6.279589 5.646742 4.747696 5.425481 0.000000 16 C 5.342732 4.594121 4.077577 4.844531 1.220548 17 O 5.652467 4.938144 5.021758 5.652708 2.233814 18 C 4.186931 3.212633 2.765702 3.811883 2.502781 19 C 4.844028 4.003925 4.687023 5.355144 3.405193 20 C 3.787661 2.676816 3.306083 4.207641 3.536708 21 H 4.419976 3.300222 2.291980 3.710530 2.935290 22 O 5.438881 4.690870 5.740695 6.295396 4.438056 23 H 3.667849 2.205247 3.391689 4.451213 4.530812 16 17 18 19 20 16 C 0.000000 17 O 1.408771 0.000000 18 C 1.488528 2.360567 0.000000 19 C 2.277698 1.408243 2.329692 0.000000 20 C 2.328123 2.360141 1.407725 1.489711 0.000000 21 H 2.250679 3.340873 1.093429 3.344132 2.231244 22 O 3.406067 2.234785 3.538051 1.220600 2.503481 23 H 3.343308 3.340436 2.229893 2.249986 1.093006 21 22 23 21 H 0.000000 22 O 4.529694 0.000000 23 H 2.685406 2.931752 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267430 -1.365431 0.331399 2 1 0 -1.080771 -2.449736 0.250868 3 6 0 -0.842762 -0.667179 1.462794 4 1 0 -0.354438 -1.189755 2.298645 5 6 0 -0.861361 0.730752 1.413771 6 1 0 -0.385407 1.314887 2.215873 7 6 0 -1.339544 1.344996 0.262108 8 1 0 -1.210815 2.428762 0.112617 9 6 0 -2.371508 -0.819459 -0.517561 10 6 0 -2.425466 0.702411 -0.518644 11 1 0 -3.345402 -1.220603 -0.119521 12 1 0 -2.277899 -1.203224 -1.568753 13 1 0 -2.417160 1.080539 -1.575380 14 1 0 -3.400795 1.037662 -0.065712 15 8 0 1.886701 2.247560 0.054176 16 6 0 1.438776 1.154062 -0.251377 17 8 0 2.155167 0.036097 0.219341 18 6 0 0.267334 0.684630 -1.040725 19 6 0 1.496277 -1.122847 -0.234380 20 6 0 0.298627 -0.722658 -1.024772 21 1 0 -0.151362 1.306239 -1.836893 22 8 0 2.003000 -2.188916 0.076415 23 1 0 -0.092553 -1.378355 -1.806885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560225 0.8574941 0.6516157 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5105065814 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511345634271E-01 A.U. after 15 cycles Convg = 0.3773D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001760079 0.000738297 -0.000297894 2 1 -0.000264807 0.000793799 -0.000655686 3 6 -0.004160031 -0.003529279 0.000455914 4 1 0.000053042 -0.000422764 0.000012676 5 6 0.002108166 0.003847397 0.002184067 6 1 0.000110239 -0.000936809 -0.000575511 7 6 0.002708885 -0.002438924 -0.001614757 8 1 0.000785853 0.000233732 -0.000707037 9 6 0.004444961 0.000041933 0.000871753 10 6 -0.005315448 -0.000405691 0.001384750 11 1 0.000753822 -0.000182160 0.000257753 12 1 0.000525494 0.000387234 -0.000107349 13 1 -0.000210049 -0.000180919 -0.000197972 14 1 -0.000630412 0.000141945 0.000195251 15 8 0.000076120 -0.000409901 -0.000375720 16 6 0.000636639 0.000396234 -0.000959122 17 8 0.000170731 0.000108780 -0.000067837 18 6 -0.000746866 -0.001702598 -0.000085698 19 6 -0.000494894 0.000506465 0.000827649 20 6 0.001006442 -0.000100106 -0.000936368 21 1 0.000112903 0.001275328 -0.000203150 22 8 -0.000018448 0.000022808 -0.000090998 23 1 0.000107737 0.001815198 0.000685286 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315448 RMS 0.001443167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003328190 RMS 0.000603734 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 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05107 0.00098 0.00490 0.00676 0.01099 Eigenvalues --- 0.01329 0.01487 0.01593 0.01724 0.01873 Eigenvalues --- 0.02185 0.02438 0.02539 0.02687 0.03231 Eigenvalues --- 0.03455 0.03833 0.03840 0.04017 0.04463 Eigenvalues --- 0.05281 0.05426 0.05740 0.05978 0.06394 Eigenvalues --- 0.06692 0.07215 0.07285 0.07569 0.07742 Eigenvalues --- 0.09180 0.10930 0.11135 0.12184 0.13882 Eigenvalues --- 0.14667 0.16116 0.17069 0.18100 0.22644 Eigenvalues --- 0.26053 0.28650 0.30610 0.30978 0.31341 Eigenvalues --- 0.31452 0.34072 0.34783 0.35038 0.35536 Eigenvalues --- 0.37092 0.37524 0.38198 0.38720 0.39501 Eigenvalues --- 0.40618 0.42508 0.52878 0.61296 0.66488 Eigenvalues --- 0.73919 1.19206 1.20405 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D22 D10 1 -0.21228 -0.20151 -0.19358 0.18987 0.18362 A5 D83 D39 A17 A14 1 0.18177 -0.17874 -0.17797 0.17139 -0.16846 RFO step: Lambda0=6.406770074D-06 Lambda=-4.79119827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453120 RMS(Int)= 0.00019710 Iteration 2 RMS(Cart)= 0.00021272 RMS(Int)= 0.00009427 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08474 -0.00079 0.00000 -0.00184 -0.00184 2.08290 R2 2.63747 -0.00249 0.00000 -0.00443 -0.00442 2.63305 R3 2.82690 -0.00289 0.00000 -0.00895 -0.00898 2.81792 R4 4.61061 -0.00105 0.00000 -0.01746 -0.01719 4.59341 R5 2.07886 -0.00006 0.00000 0.00134 0.00134 2.08021 R6 2.64356 -0.00019 0.00000 -0.00343 -0.00344 2.64013 R7 2.07965 0.00021 0.00000 -0.00067 -0.00067 2.07899 R8 2.62684 0.00074 0.00000 0.00573 0.00562 2.63247 R9 5.10598 0.00011 0.00000 -0.00580 -0.00568 5.10030 R10 5.80636 -0.00015 0.00000 -0.02904 -0.02903 5.77733 R11 2.08167 0.00067 0.00000 0.00149 0.00149 2.08317 R12 2.80401 0.00333 0.00000 0.01478 0.01464 2.81865 R13 4.55854 -0.00060 0.00000 -0.03539 -0.03520 4.52334 R14 2.87773 0.00030 0.00000 0.00072 0.00073 2.87846 R15 2.12779 -0.00037 0.00000 0.00010 0.00010 2.12788 R16 2.12209 -0.00063 0.00000 -0.00093 -0.00093 2.12116 R17 5.05951 -0.00088 0.00000 -0.01951 -0.01977 5.03975 R18 2.12099 0.00033 0.00000 -0.00018 -0.00018 2.12082 R19 2.12861 0.00029 0.00000 -0.00044 -0.00044 2.12818 R20 5.09664 0.00072 0.00000 -0.02249 -0.02267 5.07397 R21 2.30650 0.00040 0.00000 0.00001 0.00001 2.30652 R22 2.66219 0.00024 0.00000 -0.00023 -0.00022 2.66197 R23 2.81291 0.00093 0.00000 0.00198 0.00198 2.81489 R24 2.66119 0.00043 0.00000 0.00156 0.00157 2.66277 R25 2.66022 0.00046 0.00000 0.00173 0.00171 2.66193 R26 2.06628 0.00027 0.00000 -0.00129 -0.00125 2.06503 R27 2.81515 -0.00028 0.00000 -0.00179 -0.00179 2.81335 R28 2.30660 -0.00009 0.00000 -0.00001 -0.00001 2.30659 R29 2.06548 0.00039 0.00000 0.00239 0.00241 2.06789 A1 2.09372 -0.00012 0.00000 0.00150 0.00152 2.09524 A2 2.02881 -0.00001 0.00000 0.00230 0.00234 2.03116 A3 1.41956 0.00025 0.00000 0.01267 0.01274 1.43230 A4 2.09673 0.00017 0.00000 -0.00410 -0.00415 2.09258 A5 2.17314 -0.00082 0.00000 -0.01011 -0.01009 2.16305 A6 2.10986 -0.00088 0.00000 -0.00266 -0.00265 2.10721 A7 2.05724 0.00164 0.00000 0.00764 0.00754 2.06478 A8 2.10276 -0.00070 0.00000 -0.00342 -0.00338 2.09938 A9 2.09338 0.00132 0.00000 0.00830 0.00828 2.10166 A10 2.06596 -0.00101 0.00000 -0.00382 -0.00389 2.06208 A11 1.58002 -0.00053 0.00000 -0.00076 -0.00073 1.57928 A12 2.11540 -0.00038 0.00000 -0.00743 -0.00758 2.10782 A13 2.08345 -0.00032 0.00000 -0.01298 -0.01298 2.07047 A14 0.92558 -0.00039 0.00000 -0.01027 -0.01033 0.91525 A15 2.10246 -0.00023 0.00000 -0.00785 -0.00787 2.09459 A16 2.09016 -0.00053 0.00000 0.00092 0.00087 2.09103 A17 2.14642 0.00042 0.00000 0.01192 0.01204 2.15846 A18 2.02659 0.00073 0.00000 0.00289 0.00291 2.02951 A19 1.41027 0.00005 0.00000 -0.00076 -0.00074 1.40953 A20 1.97284 0.00114 0.00000 0.00863 0.00844 1.98128 A21 1.88360 -0.00046 0.00000 -0.00633 -0.00609 1.87750 A22 1.92303 -0.00063 0.00000 -0.00215 -0.00229 1.92074 A23 1.90249 -0.00013 0.00000 0.00022 0.00026 1.90275 A24 1.92177 -0.00018 0.00000 -0.00300 -0.00285 1.91892 A25 1.81155 0.00009 0.00000 -0.02374 -0.02381 1.78774 A26 1.85591 0.00021 0.00000 0.00222 0.00214 1.85805 A27 2.55366 -0.00001 0.00000 0.02513 0.02515 2.57881 A28 0.93592 -0.00030 0.00000 0.01462 0.01479 0.95071 A29 1.98940 -0.00116 0.00000 -0.00704 -0.00714 1.98226 A30 1.92207 0.00020 0.00000 0.00013 -0.00005 1.92202 A31 1.86838 0.00060 0.00000 0.00502 0.00518 1.87356 A32 1.91462 0.00085 0.00000 0.00515 0.00530 1.91992 A33 1.90481 -0.00021 0.00000 -0.00236 -0.00232 1.90249 A34 1.76626 0.00028 0.00000 0.02866 0.02860 1.79485 A35 1.85951 -0.00024 0.00000 -0.00061 -0.00067 1.85884 A36 0.99815 0.00045 0.00000 -0.01303 -0.01280 0.98535 A37 2.60606 0.00002 0.00000 -0.02665 -0.02660 2.57946 A38 2.02718 0.00017 0.00000 0.00116 0.00117 2.02834 A39 2.35196 0.00005 0.00000 -0.00087 -0.00086 2.35109 A40 1.90405 -0.00022 0.00000 -0.00030 -0.00031 1.90373 A41 1.88337 0.00019 0.00000 0.00073 0.00073 1.88410 A42 1.41177 0.00010 0.00000 -0.00039 -0.00044 1.41134 A43 1.58685 -0.00074 0.00000 -0.00394 -0.00391 1.58295 A44 2.08494 0.00026 0.00000 -0.00235 -0.00232 2.08262 A45 1.86687 -0.00021 0.00000 -0.00116 -0.00115 1.86572 A46 2.10388 -0.00011 0.00000 -0.00382 -0.00375 2.10013 A47 2.19578 0.00044 0.00000 0.00776 0.00766 2.20344 A48 1.90288 -0.00003 0.00000 -0.00063 -0.00064 1.90224 A49 2.02919 -0.00001 0.00000 -0.00072 -0.00072 2.02847 A50 2.35107 0.00004 0.00000 0.00136 0.00137 2.35244 A51 1.86757 0.00027 0.00000 0.00128 0.00126 1.86883 A52 2.19401 0.00032 0.00000 0.00101 0.00093 2.19495 A53 2.10160 -0.00050 0.00000 0.00339 0.00341 2.10501 A54 1.11983 -0.00023 0.00000 -0.00040 -0.00054 1.11929 A55 1.40980 0.00015 0.00000 0.00014 -0.00003 1.40977 A56 1.09510 0.00066 0.00000 0.01402 0.01394 1.10904 A57 1.40485 0.00009 0.00000 0.01396 0.01387 1.41873 D1 -0.04007 -0.00002 0.00000 0.00174 0.00179 -0.03828 D2 2.92766 0.00029 0.00000 0.01147 0.01158 2.93924 D3 2.71109 0.00008 0.00000 0.00134 0.00147 2.71255 D4 -0.60437 0.00040 0.00000 0.01107 0.01125 -0.59311 D5 -1.79727 0.00031 0.00000 -0.01008 -0.01009 -1.80736 D6 1.17047 0.00062 0.00000 -0.00035 -0.00031 1.17016 D7 -2.98397 -0.00017 0.00000 0.01801 0.01811 -2.96585 D8 1.19391 -0.00040 0.00000 0.01666 0.01670 1.21061 D9 -0.82561 -0.00005 0.00000 0.01872 0.01878 -0.80683 D10 0.53407 -0.00025 0.00000 0.01850 0.01854 0.55261 D11 -1.57124 -0.00048 0.00000 0.01714 0.01712 -1.55411 D12 2.69243 -0.00013 0.00000 0.01921 0.01920 2.71163 D13 -2.19315 -0.00058 0.00000 0.00301 0.00304 -2.19012 D14 -0.08916 -0.00074 0.00000 0.01152 0.01151 -0.07764 D15 -2.96904 -0.00010 0.00000 -0.00069 -0.00065 -2.96969 D16 0.03500 -0.00071 0.00000 -0.02509 -0.02510 0.00990 D17 -0.79006 -0.00033 0.00000 -0.01370 -0.01371 -0.80377 D18 -0.00056 0.00019 0.00000 0.00908 0.00916 0.00859 D19 3.00347 -0.00041 0.00000 -0.01533 -0.01529 2.98818 D20 2.17841 -0.00003 0.00000 -0.00394 -0.00390 2.17452 D21 -2.95625 0.00015 0.00000 -0.00047 -0.00057 -2.95681 D22 0.57643 0.00006 0.00000 0.01069 0.01051 0.58694 D23 -1.22413 0.00034 0.00000 0.00093 0.00081 -1.22331 D24 0.04598 -0.00032 0.00000 -0.02389 -0.02380 0.02218 D25 -2.70453 -0.00041 0.00000 -0.01274 -0.01273 -2.71726 D26 1.77810 -0.00013 0.00000 -0.02250 -0.02242 1.75568 D27 -1.78974 0.00003 0.00000 -0.00697 -0.00702 -1.79676 D28 1.74294 -0.00005 0.00000 0.00419 0.00405 1.74699 D29 -0.05762 0.00023 0.00000 -0.00558 -0.00564 -0.06326 D30 -1.86633 -0.00124 0.00000 0.00596 0.00593 -1.86040 D31 0.00179 -0.00133 0.00000 0.00544 0.00542 0.00720 D32 2.32186 -0.00121 0.00000 0.01094 0.01083 2.33269 D33 0.32071 -0.00013 0.00000 0.01023 0.01021 0.33091 D34 2.18882 -0.00022 0.00000 0.00972 0.00970 2.19852 D35 -1.77429 -0.00010 0.00000 0.01521 0.01511 -1.75918 D36 2.21770 -0.00056 0.00000 0.00496 0.00496 2.22266 D37 -2.19737 -0.00065 0.00000 0.00444 0.00445 -2.19292 D38 0.12270 -0.00053 0.00000 0.00993 0.00986 0.13256 D39 -0.59666 0.00041 0.00000 0.02088 0.02082 -0.57584 D40 -2.75700 0.00000 0.00000 0.01917 0.01913 -2.73787 D41 1.51137 -0.00015 0.00000 0.01706 0.01708 1.52845 D42 2.91957 0.00052 0.00000 0.03389 0.03383 2.95340 D43 0.75923 0.00011 0.00000 0.03219 0.03214 0.79137 D44 -1.25559 -0.00004 0.00000 0.03007 0.03009 -1.22550 D45 0.12666 -0.00054 0.00000 0.01129 0.01133 0.13799 D46 2.22935 -0.00069 0.00000 0.00362 0.00364 2.23299 D47 0.05005 -0.00022 0.00000 -0.03304 -0.03303 0.01702 D48 2.21440 -0.00016 0.00000 -0.03401 -0.03421 2.18019 D49 -2.03753 -0.00008 0.00000 -0.03319 -0.03336 -2.07089 D50 1.18558 -0.00074 0.00000 -0.02881 -0.02914 1.15644 D51 2.14457 -0.00017 0.00000 -0.03533 -0.03511 2.10946 D52 -1.97426 -0.00010 0.00000 -0.03630 -0.03630 -2.01056 D53 0.05699 -0.00003 0.00000 -0.03548 -0.03544 0.02155 D54 -3.00309 -0.00068 0.00000 -0.03110 -0.03122 -3.03431 D55 -2.10900 -0.00009 0.00000 -0.03422 -0.03399 -2.14299 D56 0.05536 -0.00003 0.00000 -0.03518 -0.03518 0.02018 D57 2.08661 0.00005 0.00000 -0.03436 -0.03432 2.05229 D58 -0.97347 -0.00061 0.00000 -0.02998 -0.03010 -1.00357 D59 -1.13313 -0.00040 0.00000 -0.02533 -0.02507 -1.15820 D60 1.03123 -0.00033 0.00000 -0.02630 -0.02626 1.00497 D61 3.06249 -0.00026 0.00000 -0.02547 -0.02540 3.03709 D62 0.00241 -0.00091 0.00000 -0.02110 -0.02118 -0.01878 D63 0.96303 0.00052 0.00000 0.01527 0.01518 0.97820 D64 -2.41197 0.00011 0.00000 0.02369 0.02391 -2.38806 D65 2.79566 0.00022 0.00000 0.02891 0.02866 2.82432 D66 -0.96533 0.00130 0.00000 0.02581 0.02598 -0.93935 D67 -2.82119 0.00046 0.00000 0.03751 0.03779 -2.78340 D68 2.32758 0.00010 0.00000 0.02726 0.02714 2.35472 D69 -3.13720 -0.00014 0.00000 0.00126 0.00127 -3.13592 D70 0.00130 -0.00013 0.00000 -0.00093 -0.00092 0.00038 D71 -1.60232 -0.00061 0.00000 -0.00112 -0.00111 -1.60343 D72 -3.14119 0.00011 0.00000 0.00298 0.00296 -3.13822 D73 0.47334 -0.00026 0.00000 -0.00464 -0.00460 0.46873 D74 1.54319 -0.00062 0.00000 0.00164 0.00165 1.54484 D75 0.00432 0.00010 0.00000 0.00574 0.00573 0.01004 D76 -2.66435 -0.00027 0.00000 -0.00188 -0.00184 -2.66619 D77 -0.00619 0.00012 0.00000 -0.00403 -0.00403 -0.01022 D78 3.12677 0.00016 0.00000 -0.00263 -0.00263 3.12414 D79 -1.41724 0.00009 0.00000 -0.00634 -0.00631 -1.42355 D80 2.23642 0.00005 0.00000 -0.01850 -0.01849 2.21794 D81 -0.00783 -0.00003 0.00000 -0.00792 -0.00792 -0.01574 D82 -2.63735 -0.00006 0.00000 -0.02008 -0.02010 -2.65744 D83 2.62885 0.00016 0.00000 -0.00403 -0.00398 2.62487 D84 -0.00067 0.00013 0.00000 -0.01619 -0.01616 -0.01683 D85 -0.06265 0.00026 0.00000 -0.00520 -0.00517 -0.06782 D86 -0.59120 -0.00035 0.00000 -0.01265 -0.01268 -0.60388 D87 -1.75586 0.00001 0.00000 -0.00067 -0.00067 -1.75652 D88 -2.28441 -0.00059 0.00000 -0.00812 -0.00818 -2.29258 D89 1.95288 -0.00020 0.00000 -0.00637 -0.00637 1.94652 D90 1.42433 -0.00081 0.00000 -0.01381 -0.01388 1.41046 D91 0.00893 -0.00005 0.00000 0.00765 0.00766 0.01658 D92 2.67100 0.00025 0.00000 0.01824 0.01825 2.68926 D93 -3.12178 -0.00010 0.00000 0.00592 0.00591 -3.11587 D94 -0.45970 0.00020 0.00000 0.01651 0.01651 -0.44320 D95 -1.94108 0.00013 0.00000 0.00358 0.00358 -1.93750 D96 -1.41314 -0.00023 0.00000 0.00156 0.00166 -1.41148 D97 1.77491 -0.00015 0.00000 -0.00939 -0.00941 1.76550 D98 2.30285 -0.00050 0.00000 -0.01141 -0.01133 2.29152 Item Value Threshold Converged? Maximum Force 0.003328 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.070023 0.001800 NO RMS Displacement 0.014523 0.001200 NO Predicted change in Energy=-2.462840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048451 0.007440 -0.041291 2 1 0 0.096974 -0.169758 1.045514 3 6 0 1.151105 0.531725 -0.712635 4 1 0 2.064954 0.807139 -0.164196 5 6 0 1.146244 0.513574 -2.109604 6 1 0 2.056739 0.766194 -2.673090 7 6 0 0.032416 -0.017508 -2.756061 8 1 0 0.063888 -0.208846 -3.841237 9 6 0 -1.314709 0.145534 -0.629800 10 6 0 -1.322145 0.144496 -2.152996 11 1 0 -1.747170 1.117741 -0.261389 12 1 0 -1.985015 -0.667516 -0.243052 13 1 0 -2.012108 -0.654932 -2.532995 14 1 0 -1.737232 1.125560 -2.518377 15 8 0 2.289427 -2.348002 -3.590717 16 6 0 1.715763 -2.267919 -2.516355 17 8 0 2.520064 -2.413513 -1.369094 18 6 0 0.303310 -2.050347 -2.096271 19 6 0 1.687680 -2.299643 -0.237871 20 6 0 0.289492 -2.056494 -0.687719 21 1 0 -0.519235 -2.346718 -2.751803 22 8 0 2.232698 -2.422538 0.847350 23 1 0 -0.556910 -2.346644 -0.057746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102224 0.000000 3 C 1.393350 2.166648 0.000000 4 H 2.172766 2.508121 1.100799 0.000000 5 C 2.395672 3.394508 1.397095 2.171364 0.000000 6 H 3.396365 4.306356 2.172218 2.509242 1.100152 7 C 2.714932 3.805171 2.393472 3.395441 1.393042 8 H 3.806128 4.887020 3.393911 4.307798 2.166089 9 C 1.491180 2.213354 2.497248 3.475145 2.895093 10 C 2.521233 3.513278 2.888174 3.983323 2.496206 11 H 2.122608 2.601253 2.991160 3.825992 3.486081 12 H 2.152035 2.498568 3.390271 4.310809 3.831941 13 H 3.300489 4.182027 3.837679 4.936729 3.394091 14 H 3.251893 4.212301 3.457721 4.483323 2.975913 15 O 4.813368 5.571916 4.227524 4.663298 3.418945 16 C 3.752750 4.439558 3.377906 3.887231 2.868188 17 O 3.705799 4.090982 3.313519 3.468646 3.317164 18 C 2.919313 3.667425 3.049639 3.873181 2.698965 19 C 2.836961 2.951921 2.920609 3.130472 3.422094 20 C 2.176189 2.569229 2.727980 3.409800 3.059581 21 H 3.634723 4.420237 3.903034 4.829137 3.371575 22 O 3.386061 3.110563 3.511561 3.388535 4.306357 23 H 2.430730 2.526576 3.410455 4.102664 3.910461 6 7 8 9 10 6 H 0.000000 7 C 2.172316 0.000000 8 H 2.507335 1.102365 0.000000 9 C 3.990854 2.522363 3.512754 0.000000 10 C 3.474747 1.491566 2.212712 1.523214 0.000000 11 H 4.517700 3.267890 4.225527 1.126027 2.169338 12 H 4.929136 3.287515 4.165971 1.122468 2.178680 13 H 4.312162 2.153171 2.494042 2.179280 1.122289 14 H 3.814092 2.120083 2.602812 2.169262 1.126182 15 O 3.254904 3.349918 3.097059 5.289097 4.617688 16 C 3.057232 2.820543 2.953606 4.309015 3.896237 17 O 3.467796 3.721949 4.123694 4.669128 4.681931 18 C 3.367512 2.154331 2.548207 3.096840 2.731787 19 C 3.932664 3.780121 4.471284 3.891894 4.324414 20 C 3.877168 2.915749 3.661882 2.725021 3.096573 21 H 4.041295 2.393650 2.469291 3.368531 2.685029 22 O 4.753153 4.859010 5.620233 4.621803 5.313063 23 H 4.833316 3.612905 4.389804 2.666919 3.343865 11 12 13 14 15 11 H 0.000000 12 H 1.801125 0.000000 13 H 2.893571 2.290138 0.000000 14 H 2.257023 2.907511 1.801643 0.000000 15 O 6.276139 5.683463 4.742200 5.424899 0.000000 16 C 5.342235 4.628710 4.061899 4.841371 1.220556 17 O 5.648544 4.961069 4.998785 5.654242 2.234523 18 C 4.196194 3.253164 2.738443 3.798470 2.503323 19 C 4.845334 4.019024 4.654148 5.353759 3.406760 20 C 3.795460 2.701920 3.266003 4.193374 3.537247 21 H 4.439872 3.355900 2.266868 3.687102 2.931273 22 O 5.440793 4.696614 5.706973 6.299004 4.439055 23 H 3.668809 2.212079 3.332619 4.416340 4.536906 16 17 18 19 20 16 C 0.000000 17 O 1.408654 0.000000 18 C 1.489574 2.361074 0.000000 19 C 2.278878 1.409076 2.330725 0.000000 20 C 2.328704 2.359488 1.408633 1.488763 0.000000 21 H 2.248747 3.339713 1.092767 3.345526 2.235780 22 O 3.406705 2.235013 3.539204 1.220595 2.503293 23 H 3.349029 3.345425 2.232342 2.252296 1.094280 21 22 23 21 H 0.000000 22 O 4.531312 0.000000 23 H 2.694320 2.933747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282082 -1.361586 0.339873 2 1 0 -1.108415 -2.447506 0.265605 3 6 0 -0.841437 -0.659540 1.459868 4 1 0 -0.350156 -1.182831 2.294475 5 6 0 -0.855254 0.736738 1.414161 6 1 0 -0.368914 1.324802 2.206619 7 6 0 -1.320782 1.351716 0.254139 8 1 0 -1.185131 2.436518 0.112674 9 6 0 -2.384556 -0.808169 -0.497921 10 6 0 -2.413941 0.714299 -0.535463 11 1 0 -3.356803 -1.183559 -0.071594 12 1 0 -2.316538 -1.215697 -1.541583 13 1 0 -2.381998 1.072798 -1.598473 14 1 0 -3.391350 1.072935 -0.106116 15 8 0 1.904956 2.234880 0.062867 16 6 0 1.447442 1.146303 -0.246065 17 8 0 2.154483 0.019752 0.217920 18 6 0 0.271100 0.690533 -1.038103 19 6 0 1.485298 -1.132254 -0.240955 20 6 0 0.287940 -0.717914 -1.022666 21 1 0 -0.140745 1.323166 -1.828229 22 8 0 1.985874 -2.203438 0.062100 23 1 0 -0.124823 -1.370934 -1.797675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563252 0.8586032 0.6517216 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5983165430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513947821501E-01 A.U. after 14 cycles Convg = 0.5566D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340970 -0.000815507 -0.000911216 2 1 -0.000110441 0.000168381 -0.000105472 3 6 -0.000202526 -0.000417316 0.000897082 4 1 0.000005596 -0.000449524 -0.000032201 5 6 -0.000506182 0.000644806 0.000576562 6 1 0.000318831 -0.000056101 -0.000103068 7 6 -0.000990114 -0.000447637 -0.000002795 8 1 -0.000024561 0.000272535 -0.000081864 9 6 0.000580977 -0.000270211 -0.000022731 10 6 0.000667984 0.000004174 -0.000181639 11 1 0.000130645 -0.000022425 0.000118422 12 1 -0.000091386 0.000137548 0.000035222 13 1 0.000186394 -0.000089192 0.000084365 14 1 -0.000087539 -0.000092193 -0.000088014 15 8 0.000101964 -0.000260929 -0.000206118 16 6 0.000485924 -0.000421988 -0.000265330 17 8 0.000037932 0.000100238 -0.000105735 18 6 0.000473286 0.000099541 0.000250618 19 6 -0.000431200 0.000720978 0.000141729 20 6 -0.000703285 -0.000287570 0.000089985 21 1 -0.000491309 0.000222536 0.000075956 22 8 -0.000044489 0.000009671 -0.000111207 23 1 0.001034468 0.001250182 -0.000052551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250182 RMS 0.000407818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000948592 RMS 0.000185256 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 16 17 18 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05115 0.00030 0.00566 0.00708 0.01103 Eigenvalues --- 0.01242 0.01470 0.01587 0.01670 0.01876 Eigenvalues --- 0.02124 0.02475 0.02526 0.02679 0.03143 Eigenvalues --- 0.03467 0.03734 0.03873 0.03971 0.04555 Eigenvalues --- 0.05181 0.05439 0.05700 0.05981 0.06384 Eigenvalues --- 0.06673 0.07141 0.07274 0.07582 0.07735 Eigenvalues --- 0.09135 0.10944 0.11176 0.12185 0.13882 Eigenvalues --- 0.14418 0.16123 0.17005 0.18033 0.22742 Eigenvalues --- 0.26115 0.28633 0.30664 0.30953 0.31339 Eigenvalues --- 0.31451 0.34070 0.34776 0.35046 0.35515 Eigenvalues --- 0.37099 0.37524 0.38145 0.38750 0.39514 Eigenvalues --- 0.40392 0.42527 0.52872 0.60936 0.66467 Eigenvalues --- 0.73873 1.19186 1.20405 Eigenvectors required to have negative eigenvalues: R13 D4 D22 R4 D10 1 -0.20457 -0.19286 0.19242 -0.19109 0.18588 A5 D83 D39 A17 A14 1 0.18206 -0.18165 -0.17673 0.17365 -0.16948 RFO step: Lambda0=1.164138436D-08 Lambda=-1.93868171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03448936 RMS(Int)= 0.00125625 Iteration 2 RMS(Cart)= 0.00124423 RMS(Int)= 0.00054058 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00054057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08290 -0.00014 0.00000 0.00037 0.00037 2.08328 R2 2.63305 -0.00081 0.00000 0.00047 0.00048 2.63353 R3 2.81792 -0.00051 0.00000 -0.00239 -0.00276 2.81516 R4 4.59341 -0.00095 0.00000 -0.04839 -0.04754 4.54587 R5 2.08021 -0.00012 0.00000 -0.00038 -0.00038 2.07983 R6 2.64013 0.00009 0.00000 0.00169 0.00189 2.64202 R7 2.07899 0.00028 0.00000 0.00013 0.00004 2.07903 R8 2.63247 0.00039 0.00000 -0.00089 -0.00107 2.63139 R9 5.10030 -0.00024 0.00000 -0.00440 -0.00413 5.09617 R10 5.77733 0.00008 0.00000 0.04142 0.04169 5.81902 R11 2.08317 0.00003 0.00000 -0.00081 -0.00081 2.08236 R12 2.81865 -0.00083 0.00000 -0.01023 -0.01078 2.80788 R13 4.52334 0.00000 0.00000 0.01460 0.01507 4.53841 R14 2.87846 -0.00012 0.00000 -0.00039 -0.00042 2.87804 R15 2.12788 -0.00003 0.00000 0.00139 0.00139 2.12927 R16 2.12116 -0.00003 0.00000 -0.00048 -0.00048 2.12067 R17 5.03975 -0.00046 0.00000 -0.02129 -0.02190 5.01785 R18 2.12082 -0.00008 0.00000 0.00159 0.00159 2.12241 R19 2.12818 -0.00002 0.00000 -0.00090 -0.00090 2.12728 R20 5.07397 -0.00001 0.00000 -0.00829 -0.00882 5.06515 R21 2.30652 0.00025 0.00000 -0.00013 -0.00013 2.30638 R22 2.66197 -0.00007 0.00000 0.00102 0.00101 2.66298 R23 2.81489 0.00062 0.00000 -0.00151 -0.00152 2.81336 R24 2.66277 0.00023 0.00000 0.00007 0.00007 2.66284 R25 2.66193 -0.00007 0.00000 -0.00093 -0.00111 2.66082 R26 2.06503 0.00027 0.00000 0.00287 0.00297 2.06800 R27 2.81335 -0.00042 0.00000 0.00098 0.00099 2.81434 R28 2.30659 -0.00012 0.00000 0.00005 0.00005 2.30664 R29 2.06789 -0.00058 0.00000 -0.00462 -0.00465 2.06324 A1 2.09524 -0.00008 0.00000 0.00290 0.00290 2.09814 A2 2.03116 -0.00001 0.00000 0.00142 0.00157 2.03272 A3 1.43230 -0.00008 0.00000 0.00402 0.00420 1.43650 A4 2.09258 0.00006 0.00000 -0.01000 -0.01017 2.08241 A5 2.16305 -0.00005 0.00000 0.00361 0.00368 2.16673 A6 2.10721 -0.00006 0.00000 0.00324 0.00346 2.11068 A7 2.06478 -0.00003 0.00000 -0.00494 -0.00546 2.05932 A8 2.09938 0.00010 0.00000 0.00078 0.00105 2.10044 A9 2.10166 0.00008 0.00000 -0.00871 -0.00859 2.09307 A10 2.06208 -0.00006 0.00000 0.00552 0.00534 2.06742 A11 1.57928 -0.00014 0.00000 -0.00301 -0.00310 1.57618 A12 2.10782 -0.00004 0.00000 0.00363 0.00369 2.11151 A13 2.07047 -0.00011 0.00000 0.00316 0.00325 2.07372 A14 0.91525 0.00009 0.00000 0.00823 0.00810 0.92335 A15 2.09459 0.00008 0.00000 -0.00341 -0.00335 2.09125 A16 2.09103 -0.00012 0.00000 0.00979 0.00947 2.10051 A17 2.15846 -0.00015 0.00000 -0.01138 -0.01125 2.14721 A18 2.02951 0.00003 0.00000 -0.00300 -0.00269 2.02682 A19 1.40953 0.00008 0.00000 0.00795 0.00805 1.41758 A20 1.98128 0.00013 0.00000 0.00064 -0.00070 1.98058 A21 1.87750 -0.00003 0.00000 -0.00880 -0.00689 1.87061 A22 1.92074 -0.00009 0.00000 0.00239 0.00181 1.92255 A23 1.90275 0.00006 0.00000 0.00053 -0.00005 1.90269 A24 1.91892 -0.00004 0.00000 0.00429 0.00561 1.92454 A25 1.78774 0.00004 0.00000 -0.05061 -0.05074 1.73701 A26 1.85805 -0.00004 0.00000 0.00063 -0.00010 1.85794 A27 2.57881 -0.00008 0.00000 0.05784 0.05755 2.63637 A28 0.95071 0.00010 0.00000 0.04932 0.04982 1.00054 A29 1.98226 0.00000 0.00000 0.00333 0.00196 1.98422 A30 1.92202 -0.00004 0.00000 -0.00249 -0.00307 1.91895 A31 1.87356 -0.00001 0.00000 0.00883 0.01069 1.88425 A32 1.91992 0.00001 0.00000 -0.00844 -0.00712 1.91280 A33 1.90249 0.00002 0.00000 0.00455 0.00395 1.90644 A34 1.79485 -0.00004 0.00000 0.05005 0.04974 1.84460 A35 1.85884 0.00001 0.00000 -0.00582 -0.00655 1.85230 A36 0.98535 -0.00005 0.00000 -0.04610 -0.04535 0.94000 A37 2.57946 0.00002 0.00000 -0.06052 -0.06079 2.51867 A38 2.02834 0.00010 0.00000 -0.00058 -0.00057 2.02778 A39 2.35109 0.00017 0.00000 0.00191 0.00193 2.35302 A40 1.90373 -0.00027 0.00000 -0.00135 -0.00139 1.90234 A41 1.88410 0.00005 0.00000 0.00016 0.00013 1.88423 A42 1.41134 0.00016 0.00000 0.01207 0.01198 1.42332 A43 1.58295 -0.00019 0.00000 -0.00554 -0.00559 1.57735 A44 2.08262 0.00008 0.00000 -0.00176 -0.00172 2.08090 A45 1.86572 0.00007 0.00000 0.00242 0.00249 1.86820 A46 2.10013 -0.00005 0.00000 -0.00297 -0.00290 2.09722 A47 2.20344 -0.00003 0.00000 -0.00052 -0.00061 2.20283 A48 1.90224 0.00015 0.00000 0.00029 0.00027 1.90252 A49 2.02847 -0.00009 0.00000 0.00034 0.00035 2.02882 A50 2.35244 -0.00006 0.00000 -0.00063 -0.00062 2.35182 A51 1.86883 0.00001 0.00000 -0.00167 -0.00169 1.86715 A52 2.19495 0.00004 0.00000 -0.00166 -0.00167 2.19328 A53 2.10501 -0.00001 0.00000 0.00550 0.00557 2.11057 A54 1.11929 -0.00001 0.00000 0.00232 0.00207 1.12136 A55 1.40977 -0.00011 0.00000 -0.00759 -0.00805 1.40171 A56 1.10904 0.00007 0.00000 0.00731 0.00700 1.11603 A57 1.41873 -0.00001 0.00000 0.01792 0.01745 1.43618 D1 -0.03828 0.00013 0.00000 0.01202 0.01211 -0.02617 D2 2.93924 0.00019 0.00000 0.00574 0.00582 2.94506 D3 2.71255 0.00004 0.00000 -0.00424 -0.00376 2.70880 D4 -0.59311 0.00009 0.00000 -0.01052 -0.01005 -0.60316 D5 -1.80736 0.00035 0.00000 0.00142 0.00114 -1.80621 D6 1.17016 0.00041 0.00000 -0.00486 -0.00515 1.16501 D7 -2.96585 0.00006 0.00000 0.05606 0.05600 -2.90986 D8 1.21061 -0.00008 0.00000 0.06111 0.06125 1.27186 D9 -0.80683 0.00004 0.00000 0.06400 0.06425 -0.74258 D10 0.55261 0.00016 0.00000 0.07130 0.07087 0.62348 D11 -1.55411 0.00003 0.00000 0.07635 0.07612 -1.47799 D12 2.71163 0.00014 0.00000 0.07924 0.07912 2.79075 D13 -2.19012 -0.00014 0.00000 0.02060 0.02049 -2.16962 D14 -0.07764 -0.00031 0.00000 0.02786 0.02795 -0.04969 D15 -2.96969 0.00000 0.00000 -0.01815 -0.01812 -2.98781 D16 0.00990 -0.00016 0.00000 -0.01471 -0.01467 -0.00477 D17 -0.80377 -0.00021 0.00000 -0.01997 -0.01978 -0.82355 D18 0.00859 0.00004 0.00000 -0.02417 -0.02414 -0.01554 D19 2.98818 -0.00012 0.00000 -0.02072 -0.02068 2.96750 D20 2.17452 -0.00017 0.00000 -0.02598 -0.02579 2.14872 D21 -2.95681 0.00005 0.00000 -0.00774 -0.00793 -2.96475 D22 0.58694 0.00010 0.00000 -0.01663 -0.01718 0.56975 D23 -1.22331 0.00011 0.00000 -0.00724 -0.00713 -1.23044 D24 0.02218 -0.00010 0.00000 -0.00547 -0.00562 0.01656 D25 -2.71726 -0.00005 0.00000 -0.01436 -0.01487 -2.73213 D26 1.75568 -0.00004 0.00000 -0.00497 -0.00482 1.75086 D27 -1.79676 -0.00002 0.00000 -0.01080 -0.01101 -1.80777 D28 1.74699 0.00003 0.00000 -0.01969 -0.02026 1.72673 D29 -0.06326 0.00004 0.00000 -0.01029 -0.01021 -0.07346 D30 -1.86040 -0.00004 0.00000 0.03174 0.03169 -1.82871 D31 0.00720 0.00005 0.00000 0.03467 0.03464 0.04184 D32 2.33269 -0.00008 0.00000 0.02871 0.02860 2.36129 D33 0.33091 -0.00009 0.00000 0.02045 0.02051 0.35142 D34 2.19852 0.00001 0.00000 0.02338 0.02346 2.22198 D35 -1.75918 -0.00012 0.00000 0.01742 0.01742 -1.74176 D36 2.22266 -0.00004 0.00000 0.02582 0.02589 2.24855 D37 -2.19292 0.00006 0.00000 0.02875 0.02885 -2.16408 D38 0.13256 -0.00008 0.00000 0.02279 0.02281 0.15537 D39 -0.57584 0.00009 0.00000 0.07647 0.07673 -0.49910 D40 -2.73787 0.00010 0.00000 0.08705 0.08700 -2.65087 D41 1.52845 0.00011 0.00000 0.09035 0.09045 1.61890 D42 2.95340 0.00013 0.00000 0.06814 0.06809 3.02149 D43 0.79137 0.00014 0.00000 0.07871 0.07836 0.86973 D44 -1.22550 0.00015 0.00000 0.08201 0.08181 -1.14369 D45 0.13799 -0.00010 0.00000 0.02297 0.02288 0.16087 D46 2.23299 0.00002 0.00000 0.02195 0.02199 2.25497 D47 0.01702 -0.00008 0.00000 -0.09627 -0.09626 -0.07925 D48 2.18019 -0.00012 0.00000 -0.10361 -0.10432 2.07587 D49 -2.07089 -0.00009 0.00000 -0.11277 -0.11394 -2.18483 D50 1.15644 -0.00006 0.00000 -0.06851 -0.06866 1.08778 D51 2.10946 0.00001 0.00000 -0.10665 -0.10548 2.00398 D52 -2.01056 -0.00003 0.00000 -0.11399 -0.11353 -2.12409 D53 0.02155 0.00001 0.00000 -0.12315 -0.12316 -0.10160 D54 -3.03431 0.00003 0.00000 -0.07889 -0.07787 -3.11218 D55 -2.14299 -0.00003 0.00000 -0.10316 -0.10245 -2.24544 D56 0.02018 -0.00007 0.00000 -0.11050 -0.11051 -0.09033 D57 2.05229 -0.00004 0.00000 -0.11966 -0.12013 1.93216 D58 -1.00357 -0.00001 0.00000 -0.07540 -0.07485 -1.07842 D59 -1.15820 0.00009 0.00000 -0.06522 -0.06515 -1.22335 D60 1.00497 0.00005 0.00000 -0.07256 -0.07320 0.93177 D61 3.03709 0.00008 0.00000 -0.08173 -0.08283 2.95426 D62 -0.01878 0.00011 0.00000 -0.03746 -0.03754 -0.05632 D63 0.97820 0.00000 0.00000 0.03556 0.03524 1.01344 D64 -2.38806 0.00018 0.00000 0.08935 0.09186 -2.29619 D65 2.82432 -0.00007 0.00000 0.07659 0.07479 2.89911 D66 -0.93935 -0.00001 0.00000 0.03557 0.03613 -0.90322 D67 -2.78340 -0.00004 0.00000 0.07932 0.08116 -2.70224 D68 2.35472 0.00005 0.00000 0.09972 0.09669 2.45141 D69 -3.13592 -0.00003 0.00000 0.00710 0.00709 -3.12883 D70 0.00038 0.00005 0.00000 0.00324 0.00321 0.00359 D71 -1.60343 -0.00025 0.00000 -0.00529 -0.00531 -1.60874 D72 -3.13822 -0.00009 0.00000 -0.00274 -0.00271 -3.14093 D73 0.46873 -0.00008 0.00000 -0.00076 -0.00078 0.46795 D74 1.54484 -0.00035 0.00000 -0.00040 -0.00039 1.54444 D75 0.01004 -0.00019 0.00000 0.00215 0.00221 0.01225 D76 -2.66619 -0.00017 0.00000 0.00413 0.00414 -2.66205 D77 -0.01022 0.00010 0.00000 -0.00720 -0.00720 -0.01742 D78 3.12414 -0.00003 0.00000 -0.00757 -0.00753 3.11662 D79 -1.42355 0.00014 0.00000 -0.01717 -0.01712 -1.44066 D80 2.21794 0.00006 0.00000 -0.02320 -0.02325 2.19468 D81 -0.01574 0.00024 0.00000 -0.00633 -0.00639 -0.02214 D82 -2.65744 0.00016 0.00000 -0.01236 -0.01253 -2.66998 D83 2.62487 0.00022 0.00000 -0.00923 -0.00918 2.61569 D84 -0.01683 0.00014 0.00000 -0.01527 -0.01532 -0.03215 D85 -0.06782 0.00002 0.00000 -0.01172 -0.01172 -0.07954 D86 -0.60388 0.00018 0.00000 -0.01586 -0.01583 -0.61971 D87 -1.75652 -0.00020 0.00000 -0.02463 -0.02458 -1.78110 D88 -2.29258 -0.00005 0.00000 -0.02877 -0.02869 -2.32127 D89 1.94652 -0.00021 0.00000 -0.02285 -0.02292 1.92359 D90 1.41046 -0.00005 0.00000 -0.02699 -0.02703 1.38342 D91 0.01658 -0.00022 0.00000 0.00855 0.00859 0.02517 D92 2.68926 -0.00013 0.00000 0.01189 0.01202 2.70128 D93 -3.11587 -0.00006 0.00000 0.00901 0.00899 -3.10688 D94 -0.44320 0.00004 0.00000 0.01236 0.01242 -0.43078 D95 -1.93750 -0.00013 0.00000 -0.01367 -0.01359 -1.95109 D96 -1.41148 -0.00013 0.00000 -0.01895 -0.01882 -1.43029 D97 1.76550 -0.00022 0.00000 -0.01825 -0.01828 1.74722 D98 2.29152 -0.00023 0.00000 -0.02353 -0.02350 2.26802 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.155678 0.001800 NO RMS Displacement 0.034462 0.001200 NO Predicted change in Energy=-1.256271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054837 -0.007773 -0.039909 2 1 0 0.104915 -0.201540 1.044195 3 6 0 1.157688 0.518401 -0.709981 4 1 0 2.081742 0.770427 -0.167832 5 6 0 1.135295 0.522998 -2.107891 6 1 0 2.041148 0.793893 -2.670409 7 6 0 0.019568 -0.001423 -2.755286 8 1 0 0.044349 -0.164030 -3.844876 9 6 0 -1.305386 0.172852 -0.619939 10 6 0 -1.328593 0.115838 -2.141688 11 1 0 -1.678890 1.181630 -0.284598 12 1 0 -2.012278 -0.586251 -0.191658 13 1 0 -1.977633 -0.737313 -2.476807 14 1 0 -1.811281 1.051365 -2.540461 15 8 0 2.328421 -2.351605 -3.579870 16 6 0 1.736907 -2.266425 -2.515709 17 8 0 2.521810 -2.412979 -1.354560 18 6 0 0.319135 -2.047294 -2.117799 19 6 0 1.670014 -2.302247 -0.237518 20 6 0 0.280447 -2.050124 -0.710290 21 1 0 -0.492611 -2.347577 -2.787481 22 8 0 2.194782 -2.434369 0.856592 23 1 0 -0.579705 -2.327427 -0.097659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102422 0.000000 3 C 1.393606 2.168820 0.000000 4 H 2.174926 2.514274 1.100598 0.000000 5 C 2.392835 3.394449 1.398097 2.172743 0.000000 6 H 3.392290 4.305598 2.167874 2.503016 1.100173 7 C 2.715613 3.805704 2.397667 3.397532 1.392474 8 H 3.808189 4.889590 3.395998 4.306371 2.163166 9 C 1.489721 2.213247 2.488824 3.469025 2.879849 10 C 2.519253 3.507923 2.897143 3.994368 2.497532 11 H 2.116687 2.619315 2.943977 3.784848 3.417285 12 H 2.151890 2.481500 3.396705 4.313020 3.848325 13 H 3.256016 4.125714 3.811658 4.907461 3.378581 14 H 3.294986 4.253391 3.528383 4.567704 3.024665 15 O 4.816021 5.563159 4.224194 4.631408 3.442907 16 C 3.749727 4.427196 3.369185 3.854076 2.882556 17 O 3.687720 4.060280 3.296862 3.425792 3.333150 18 C 2.923547 3.667548 3.044326 3.853402 2.696779 19 C 2.812908 2.916383 2.905470 3.100919 3.430193 20 C 2.161367 2.554660 2.714199 3.390343 3.050411 21 H 3.650142 4.432184 3.905551 4.817863 3.369291 22 O 3.357297 3.064027 3.499796 3.366443 4.319339 23 H 2.405571 2.508372 3.390017 4.084718 3.886795 6 7 8 9 10 6 H 0.000000 7 C 2.174055 0.000000 8 H 2.506829 1.101936 0.000000 9 C 3.973589 2.519043 3.512192 0.000000 10 C 3.477709 1.485864 2.205481 1.522993 0.000000 11 H 4.436341 3.223147 4.178030 1.126762 2.169655 12 H 4.947653 3.323043 4.213549 1.122212 2.182424 13 H 4.304960 2.146602 2.507724 2.174459 1.123132 14 H 3.863210 2.122857 2.573334 2.171662 1.125708 15 O 3.286914 3.396188 3.173751 5.323403 4.640085 16 C 3.079292 2.852522 3.008571 4.335846 3.900303 17 O 3.499503 3.746845 4.171002 4.676924 4.673338 18 C 3.367945 2.163728 2.570017 3.132363 2.719323 19 C 3.955096 3.789051 4.497531 3.889133 4.297050 20 C 3.876928 2.906414 3.665886 2.732151 3.054391 21 H 4.037633 2.401625 2.484812 3.422193 2.680360 22 O 4.783829 4.867899 5.646468 4.607485 5.282747 23 H 4.819808 3.582234 4.371655 2.655331 3.272374 11 12 13 14 15 11 H 0.000000 12 H 1.801441 0.000000 13 H 2.928715 2.290399 0.000000 14 H 2.263496 2.870377 1.797524 0.000000 15 O 6.277031 5.782571 4.729143 5.458728 0.000000 16 C 5.341780 4.720232 4.017152 4.857775 1.220485 17 O 5.631334 5.024663 4.930749 5.673070 2.234541 18 C 4.216478 3.358594 2.668348 3.784046 2.503495 19 C 4.832677 4.062760 4.557275 5.354406 3.406942 20 C 3.803216 2.769204 3.153250 4.164623 3.538302 21 H 4.486311 3.485679 2.212411 3.654137 2.930208 22 O 5.420618 4.713144 5.603624 6.303876 4.439246 23 H 3.681934 2.256722 3.184809 4.347447 4.536912 16 17 18 19 20 16 C 0.000000 17 O 1.409191 0.000000 18 C 1.488768 2.359669 0.000000 19 C 2.279454 1.409114 2.329234 0.000000 20 C 2.329721 2.360182 1.408044 1.489286 0.000000 21 H 2.247487 3.338304 1.094338 3.343847 2.236252 22 O 3.407384 2.235307 3.537638 1.220621 2.503486 23 H 3.349235 3.347613 2.228756 2.254202 1.091822 21 22 23 21 H 0.000000 22 O 4.528673 0.000000 23 H 2.691307 2.935951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278506 1.348538 0.343978 2 1 0 1.100912 2.433841 0.267084 3 6 0 0.833617 0.642426 1.460050 4 1 0 0.323153 1.156776 2.288413 5 6 0 0.864882 -0.754357 1.408124 6 1 0 0.389859 -1.344003 2.206279 7 6 0 1.331452 -1.364820 0.246818 8 1 0 1.211825 -2.452070 0.113255 9 6 0 2.403279 0.800883 -0.464866 10 6 0 2.394274 -0.718719 -0.566048 11 1 0 3.360388 1.130207 0.030191 12 1 0 2.401525 1.258725 -1.489432 13 1 0 2.292548 -1.023980 -1.642102 14 1 0 3.387749 -1.119259 -0.219938 15 8 0 -1.952559 -2.212262 0.070159 16 6 0 -1.469964 -1.134711 -0.238981 17 8 0 -2.154723 0.008035 0.220425 18 6 0 -0.285019 -0.703975 -1.030689 19 6 0 -1.464403 1.144727 -0.245397 20 6 0 -0.270390 0.703942 -1.018712 21 1 0 0.111369 -1.347943 -1.821736 22 8 0 -1.948104 2.226915 0.045840 23 1 0 0.166356 1.342603 -1.789062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579779 0.8581688 0.6509992 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6473697116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513235407745E-01 A.U. after 18 cycles Convg = 0.6561D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736404 0.000014428 0.000071282 2 1 0.000079979 0.000315054 -0.000116792 3 6 -0.000261411 -0.000987772 -0.000665940 4 1 -0.000148739 -0.000130843 -0.000017828 5 6 0.000642172 0.001622010 0.001482941 6 1 0.000108122 -0.000301856 -0.000740742 7 6 0.003196524 -0.000336733 -0.000997255 8 1 0.000165558 -0.000462894 -0.000441212 9 6 -0.000540736 0.000668720 0.000452412 10 6 -0.004058152 -0.000740323 0.001606905 11 1 -0.000223481 -0.000206689 -0.000008323 12 1 0.000018020 -0.000149248 -0.000606336 13 1 -0.000241867 -0.000029771 -0.000357083 14 1 0.000411389 0.000491865 0.000228762 15 8 0.000017155 -0.000056160 -0.000094665 16 6 0.000637885 -0.000409124 0.000137171 17 8 -0.000125314 -0.000026174 0.000096416 18 6 -0.001051920 0.000321196 -0.001461845 19 6 -0.000191119 0.000550073 0.000078376 20 6 0.000687619 -0.000816835 -0.000023135 21 1 0.000407373 0.000710680 0.000530592 22 8 -0.000018520 0.000091801 -0.000109322 23 1 -0.000246941 -0.000131405 0.000955620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058152 RMS 0.000842312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003198390 RMS 0.000329373 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 16 17 18 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05168 0.00128 0.00632 0.00706 0.01071 Eigenvalues --- 0.01117 0.01460 0.01580 0.01661 0.01876 Eigenvalues --- 0.02123 0.02431 0.02522 0.02675 0.03045 Eigenvalues --- 0.03465 0.03649 0.03866 0.03950 0.04532 Eigenvalues --- 0.05115 0.05441 0.05701 0.05908 0.06371 Eigenvalues --- 0.06666 0.07169 0.07269 0.07610 0.07716 Eigenvalues --- 0.09078 0.10999 0.11168 0.12186 0.13746 Eigenvalues --- 0.14362 0.16108 0.16947 0.17952 0.22772 Eigenvalues --- 0.26178 0.28638 0.30703 0.30952 0.31337 Eigenvalues --- 0.31452 0.34040 0.34742 0.35059 0.35510 Eigenvalues --- 0.37100 0.37501 0.38129 0.38763 0.39520 Eigenvalues --- 0.40286 0.42535 0.52850 0.60899 0.66495 Eigenvalues --- 0.73821 1.19170 1.20404 Eigenvectors required to have negative eigenvalues: R13 R4 D22 D4 D10 1 0.21879 0.21262 -0.19404 0.18740 -0.18599 A5 D83 D39 A17 A14 1 -0.18041 0.17664 0.17311 -0.17309 0.16931 RFO step: Lambda0=4.973143682D-06 Lambda=-2.52171686D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01939309 RMS(Int)= 0.00036632 Iteration 2 RMS(Cart)= 0.00037252 RMS(Int)= 0.00014956 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08328 -0.00017 0.00000 -0.00020 -0.00020 2.08307 R2 2.63353 0.00005 0.00000 -0.00031 -0.00034 2.63320 R3 2.81516 0.00102 0.00000 0.00296 0.00283 2.81799 R4 4.54587 -0.00001 0.00000 0.00601 0.00625 4.55212 R5 2.07983 -0.00016 0.00000 0.00023 0.00023 2.08006 R6 2.64202 -0.00059 0.00000 -0.00270 -0.00264 2.63938 R7 2.07903 0.00039 0.00000 0.00076 0.00074 2.07976 R8 2.63139 0.00002 0.00000 0.00083 0.00081 2.63220 R9 5.09617 0.00025 0.00000 0.00318 0.00324 5.09941 R10 5.81902 0.00002 0.00000 -0.02307 -0.02300 5.79602 R11 2.08236 0.00051 0.00000 0.00086 0.00086 2.08321 R12 2.80788 0.00320 0.00000 0.01118 0.01105 2.81893 R13 4.53841 -0.00029 0.00000 -0.01868 -0.01852 4.51989 R14 2.87804 -0.00004 0.00000 0.00018 0.00016 2.87820 R15 2.12927 -0.00011 0.00000 -0.00091 -0.00091 2.12836 R16 2.12067 -0.00014 0.00000 -0.00013 -0.00013 2.12055 R17 5.01785 0.00007 0.00000 0.00372 0.00357 5.02142 R18 2.12241 0.00027 0.00000 -0.00099 -0.00099 2.12142 R19 2.12728 0.00015 0.00000 0.00049 0.00049 2.12777 R20 5.06515 0.00011 0.00000 -0.01256 -0.01274 5.05241 R21 2.30638 0.00009 0.00000 0.00008 0.00008 2.30646 R22 2.66298 0.00001 0.00000 -0.00034 -0.00033 2.66265 R23 2.81336 0.00056 0.00000 0.00078 0.00078 2.81414 R24 2.66284 -0.00003 0.00000 -0.00035 -0.00034 2.66249 R25 2.66082 0.00065 0.00000 0.00116 0.00110 2.66192 R26 2.06800 -0.00041 0.00000 -0.00371 -0.00364 2.06436 R27 2.81434 -0.00033 0.00000 -0.00050 -0.00050 2.81384 R28 2.30664 -0.00012 0.00000 -0.00005 -0.00005 2.30659 R29 2.06324 0.00062 0.00000 0.00370 0.00366 2.06690 A1 2.09814 -0.00023 0.00000 -0.00323 -0.00321 2.09493 A2 2.03272 -0.00021 0.00000 -0.00188 -0.00184 2.03088 A3 1.43650 -0.00008 0.00000 -0.00167 -0.00164 1.43486 A4 2.08241 0.00048 0.00000 0.00688 0.00685 2.08926 A5 2.16673 0.00005 0.00000 -0.00248 -0.00249 2.16424 A6 2.11068 -0.00035 0.00000 -0.00297 -0.00291 2.10776 A7 2.05932 0.00053 0.00000 0.00439 0.00424 2.06356 A8 2.10044 -0.00017 0.00000 -0.00084 -0.00076 2.09968 A9 2.09307 0.00051 0.00000 0.00743 0.00744 2.10051 A10 2.06742 -0.00034 0.00000 -0.00343 -0.00349 2.06393 A11 1.57618 -0.00021 0.00000 -0.00142 -0.00144 1.57474 A12 2.11151 -0.00022 0.00000 -0.00522 -0.00519 2.10632 A13 2.07372 -0.00009 0.00000 -0.00649 -0.00646 2.06727 A14 0.92335 -0.00026 0.00000 -0.00297 -0.00303 0.92032 A15 2.09125 -0.00010 0.00000 0.00196 0.00198 2.09323 A16 2.10051 0.00017 0.00000 -0.00334 -0.00339 2.09712 A17 2.14721 0.00025 0.00000 0.00552 0.00554 2.15276 A18 2.02682 0.00000 0.00000 0.00093 0.00098 2.02780 A19 1.41758 -0.00001 0.00000 -0.00325 -0.00320 1.41438 A20 1.98058 -0.00032 0.00000 0.00135 0.00100 1.98158 A21 1.87061 0.00024 0.00000 0.00120 0.00165 1.87226 A22 1.92255 0.00022 0.00000 0.00039 0.00018 1.92273 A23 1.90269 -0.00004 0.00000 0.00000 -0.00010 1.90259 A24 1.92454 -0.00012 0.00000 -0.00492 -0.00452 1.92002 A25 1.73701 0.00013 0.00000 0.03099 0.03093 1.76794 A26 1.85794 0.00004 0.00000 0.00224 0.00207 1.86001 A27 2.63637 -0.00010 0.00000 -0.03316 -0.03313 2.60324 A28 1.00054 -0.00005 0.00000 -0.02444 -0.02416 0.97637 A29 1.98422 -0.00037 0.00000 -0.00175 -0.00213 1.98209 A30 1.91895 0.00001 0.00000 0.00229 0.00212 1.92107 A31 1.88425 0.00020 0.00000 -0.00713 -0.00663 1.87762 A32 1.91280 0.00031 0.00000 0.00488 0.00525 1.91805 A33 1.90644 -0.00013 0.00000 -0.00282 -0.00299 1.90345 A34 1.84460 0.00009 0.00000 -0.02729 -0.02741 1.81718 A35 1.85230 0.00001 0.00000 0.00477 0.00456 1.85686 A36 0.94000 0.00021 0.00000 0.02364 0.02392 0.96392 A37 2.51867 0.00012 0.00000 0.03472 0.03466 2.55333 A38 2.02778 0.00007 0.00000 0.00018 0.00018 2.02796 A39 2.35302 0.00002 0.00000 -0.00123 -0.00122 2.35180 A40 1.90234 -0.00009 0.00000 0.00106 0.00105 1.90339 A41 1.88423 0.00017 0.00000 -0.00003 -0.00003 1.88419 A42 1.42332 -0.00012 0.00000 -0.00366 -0.00368 1.41964 A43 1.57735 -0.00005 0.00000 0.00090 0.00086 1.57821 A44 2.08090 0.00013 0.00000 -0.00594 -0.00591 2.07499 A45 1.86820 -0.00026 0.00000 -0.00186 -0.00186 1.86635 A46 2.09722 0.00019 0.00000 0.00314 0.00312 2.10035 A47 2.20283 0.00004 0.00000 0.00288 0.00288 2.20571 A48 1.90252 0.00009 0.00000 -0.00026 -0.00028 1.90224 A49 2.02882 -0.00007 0.00000 -0.00006 -0.00006 2.02876 A50 2.35182 -0.00002 0.00000 0.00033 0.00033 2.35215 A51 1.86715 0.00010 0.00000 0.00126 0.00127 1.86841 A52 2.19328 0.00018 0.00000 0.00322 0.00317 2.19645 A53 2.11057 -0.00017 0.00000 -0.00373 -0.00367 2.10690 A54 1.12136 -0.00010 0.00000 0.00561 0.00549 1.12686 A55 1.40171 0.00035 0.00000 0.01340 0.01329 1.41500 A56 1.11603 -0.00015 0.00000 0.00058 0.00046 1.11649 A57 1.43618 0.00014 0.00000 -0.00564 -0.00582 1.43035 D1 -0.02617 -0.00006 0.00000 0.00043 0.00046 -0.02571 D2 2.94506 0.00000 0.00000 0.00423 0.00423 2.94929 D3 2.70880 -0.00001 0.00000 0.00493 0.00507 2.71387 D4 -0.60316 0.00005 0.00000 0.00873 0.00884 -0.59432 D5 -1.80621 0.00021 0.00000 0.00727 0.00721 -1.79901 D6 1.16501 0.00026 0.00000 0.01107 0.01097 1.17599 D7 -2.90986 -0.00016 0.00000 -0.03485 -0.03488 -2.94474 D8 1.27186 -0.00008 0.00000 -0.03651 -0.03650 1.23536 D9 -0.74258 -0.00037 0.00000 -0.04003 -0.03996 -0.78254 D10 0.62348 -0.00020 0.00000 -0.03878 -0.03892 0.58456 D11 -1.47799 -0.00012 0.00000 -0.04043 -0.04054 -1.51853 D12 2.79075 -0.00041 0.00000 -0.04396 -0.04399 2.74676 D13 -2.16962 0.00014 0.00000 -0.01523 -0.01525 -2.18488 D14 -0.04969 -0.00019 0.00000 -0.02105 -0.02100 -0.07069 D15 -2.98781 0.00012 0.00000 0.01389 0.01396 -2.97385 D16 -0.00477 -0.00025 0.00000 0.00489 0.00492 0.00015 D17 -0.82355 0.00007 0.00000 0.00791 0.00799 -0.81555 D18 -0.01554 0.00015 0.00000 0.01744 0.01749 0.00194 D19 2.96750 -0.00021 0.00000 0.00844 0.00844 2.97595 D20 2.14872 0.00010 0.00000 0.01147 0.01152 2.16024 D21 -2.96475 0.00020 0.00000 0.00793 0.00788 -2.95687 D22 0.56975 -0.00002 0.00000 0.00904 0.00890 0.57865 D23 -1.23044 0.00028 0.00000 0.00873 0.00879 -1.22165 D24 0.01656 -0.00010 0.00000 0.00003 0.00000 0.01656 D25 -2.73213 -0.00032 0.00000 0.00113 0.00102 -2.73111 D26 1.75086 -0.00002 0.00000 0.00082 0.00092 1.75178 D27 -1.80777 -0.00001 0.00000 0.00661 0.00656 -1.80121 D28 1.72673 -0.00022 0.00000 0.00772 0.00758 1.73431 D29 -0.07346 0.00007 0.00000 0.00741 0.00747 -0.06599 D30 -1.82871 -0.00010 0.00000 -0.01825 -0.01824 -1.84695 D31 0.04184 -0.00035 0.00000 -0.02013 -0.02011 0.02174 D32 2.36129 -0.00027 0.00000 -0.01894 -0.01894 2.34236 D33 0.35142 0.00034 0.00000 -0.01278 -0.01276 0.33866 D34 2.22198 0.00009 0.00000 -0.01466 -0.01463 2.20735 D35 -1.74176 0.00017 0.00000 -0.01347 -0.01346 -1.75522 D36 2.24855 0.00003 0.00000 -0.01653 -0.01648 2.23207 D37 -2.16408 -0.00023 0.00000 -0.01840 -0.01835 -2.18242 D38 0.15537 -0.00015 0.00000 -0.01722 -0.01718 0.13820 D39 -0.49910 0.00011 0.00000 -0.03804 -0.03799 -0.53709 D40 -2.65087 -0.00003 0.00000 -0.04491 -0.04494 -2.69580 D41 1.61890 -0.00016 0.00000 -0.04783 -0.04779 1.57111 D42 3.02149 -0.00007 0.00000 -0.03724 -0.03727 2.98422 D43 0.86973 -0.00021 0.00000 -0.04411 -0.04422 0.82551 D44 -1.14369 -0.00034 0.00000 -0.04703 -0.04707 -1.19076 D45 0.16087 -0.00014 0.00000 -0.01675 -0.01682 0.14404 D46 2.25497 -0.00022 0.00000 -0.01544 -0.01545 2.23952 D47 -0.07925 0.00000 0.00000 0.04920 0.04918 -0.03007 D48 2.07587 -0.00003 0.00000 0.05464 0.05442 2.13029 D49 -2.18483 0.00008 0.00000 0.06151 0.06115 -2.12367 D50 1.08778 -0.00031 0.00000 0.03553 0.03548 1.12326 D51 2.00398 0.00007 0.00000 0.05158 0.05183 2.05581 D52 -2.12409 0.00004 0.00000 0.05703 0.05707 -2.06702 D53 -0.10160 0.00016 0.00000 0.06389 0.06381 -0.03780 D54 -3.11218 -0.00023 0.00000 0.03791 0.03813 -3.07405 D55 -2.24544 0.00002 0.00000 0.05149 0.05170 -2.19374 D56 -0.09033 0.00000 0.00000 0.05694 0.05695 -0.03338 D57 1.93216 0.00011 0.00000 0.06380 0.06368 1.99584 D58 -1.07842 -0.00028 0.00000 0.03782 0.03800 -1.04041 D59 -1.22335 0.00002 0.00000 0.03580 0.03584 -1.18750 D60 0.93177 0.00000 0.00000 0.04125 0.04108 0.97285 D61 2.95426 0.00011 0.00000 0.04812 0.04781 3.00207 D62 -0.05632 -0.00028 0.00000 0.02213 0.02214 -0.03418 D63 1.01344 -0.00006 0.00000 -0.02400 -0.02413 0.98931 D64 -2.29619 -0.00013 0.00000 -0.04498 -0.04445 -2.34064 D65 2.89911 -0.00028 0.00000 -0.04827 -0.04879 2.85031 D66 -0.90322 0.00025 0.00000 -0.01807 -0.01796 -0.92117 D67 -2.70224 -0.00010 0.00000 -0.04563 -0.04508 -2.74732 D68 2.45141 -0.00035 0.00000 -0.05006 -0.05092 2.40049 D69 -3.12883 -0.00008 0.00000 -0.00031 -0.00033 -3.12916 D70 0.00359 0.00000 0.00000 0.00088 0.00086 0.00446 D71 -1.60874 -0.00010 0.00000 -0.00297 -0.00299 -1.61174 D72 -3.14093 -0.00005 0.00000 -0.00308 -0.00306 3.13920 D73 0.46795 0.00001 0.00000 -0.01155 -0.01157 0.45638 D74 1.54444 -0.00021 0.00000 -0.00449 -0.00451 1.53993 D75 0.01225 -0.00016 0.00000 -0.00460 -0.00458 0.00768 D76 -2.66205 -0.00009 0.00000 -0.01307 -0.01309 -2.67514 D77 -0.01742 0.00014 0.00000 0.00300 0.00300 -0.01443 D78 3.11662 0.00008 0.00000 0.00314 0.00314 3.11976 D79 -1.44066 0.00036 0.00000 0.00968 0.00969 -1.43097 D80 2.19468 0.00020 0.00000 0.00938 0.00934 2.20402 D81 -0.02214 0.00023 0.00000 0.00620 0.00618 -0.01595 D82 -2.66998 0.00007 0.00000 0.00590 0.00583 -2.66415 D83 2.61569 0.00021 0.00000 0.01530 0.01532 2.63101 D84 -0.03215 0.00004 0.00000 0.01500 0.01496 -0.01719 D85 -0.07954 0.00008 0.00000 0.00880 0.00879 -0.07075 D86 -0.61971 -0.00050 0.00000 0.00983 0.00981 -0.60990 D87 -1.78110 0.00003 0.00000 0.01554 0.01555 -1.76555 D88 -2.32127 -0.00055 0.00000 0.01657 0.01658 -2.30469 D89 1.92359 0.00018 0.00000 0.00664 0.00657 1.93017 D90 1.38342 -0.00040 0.00000 0.00766 0.00760 1.39102 D91 0.02517 -0.00024 0.00000 -0.00588 -0.00587 0.01930 D92 2.70128 0.00003 0.00000 -0.00331 -0.00330 2.69798 D93 -3.10688 -0.00017 0.00000 -0.00605 -0.00605 -3.11293 D94 -0.43078 0.00010 0.00000 -0.00348 -0.00348 -0.43425 D95 -1.95109 0.00015 0.00000 0.01043 0.01049 -1.94060 D96 -1.43029 0.00023 0.00000 0.01512 0.01516 -1.41513 D97 1.74722 -0.00012 0.00000 0.00845 0.00848 1.75570 D98 2.26802 -0.00004 0.00000 0.01314 0.01315 2.28117 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.087075 0.001800 NO RMS Displacement 0.019378 0.001200 NO Predicted change in Energy=-1.340006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049211 -0.002270 -0.040821 2 1 0 0.097278 -0.183404 1.045446 3 6 0 1.153405 0.521804 -0.709957 4 1 0 2.072129 0.782194 -0.162481 5 6 0 1.142100 0.519138 -2.106610 6 1 0 2.051755 0.775468 -2.670580 7 6 0 0.027793 -0.006981 -2.755989 8 1 0 0.057908 -0.184770 -3.843529 9 6 0 -1.313190 0.156270 -0.626020 10 6 0 -1.327781 0.130716 -2.148814 11 1 0 -1.716112 1.146579 -0.271835 12 1 0 -2.001822 -0.632330 -0.222156 13 1 0 -1.997575 -0.694326 -2.510662 14 1 0 -1.774387 1.092090 -2.528422 15 8 0 2.304322 -2.359173 -3.587710 16 6 0 1.724873 -2.270323 -2.517183 17 8 0 2.522608 -2.412597 -1.364491 18 6 0 0.311034 -2.048193 -2.105631 19 6 0 1.683440 -2.297593 -0.238587 20 6 0 0.288374 -2.051304 -0.697189 21 1 0 -0.508368 -2.337907 -2.767455 22 8 0 2.221015 -2.422289 0.850136 23 1 0 -0.563328 -2.331774 -0.070892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102314 0.000000 3 C 1.393428 2.166602 0.000000 4 H 2.173104 2.508287 1.100721 0.000000 5 C 2.394526 3.394212 1.396701 2.171127 0.000000 6 H 3.395688 4.306770 2.171502 2.508191 1.100564 7 C 2.715257 3.806161 2.394340 3.395348 1.392901 8 H 3.807095 4.889134 3.393911 4.306068 2.165144 9 C 1.491218 2.213277 2.494946 3.473764 2.890029 10 C 2.521394 3.511803 2.894744 3.991157 2.500593 11 H 2.118865 2.606236 2.969247 3.807297 3.453904 12 H 2.153275 2.492904 3.394913 4.312947 3.842042 13 H 3.281522 4.158768 3.827556 4.925095 3.390179 14 H 3.272811 4.231140 3.493424 4.526522 3.002015 15 O 4.818811 5.574150 4.231559 4.653417 3.439345 16 C 3.752902 4.438088 3.374702 3.870796 2.879112 17 O 3.698577 4.081584 3.303610 3.443029 3.324398 18 C 2.918525 3.667753 3.043415 3.858545 2.698492 19 C 2.824593 2.938443 2.907254 3.105150 3.422942 20 C 2.164846 2.561707 2.714650 3.390634 3.053275 21 H 3.633266 4.421187 3.895219 4.814549 3.365035 22 O 3.371503 3.092088 3.498766 3.363966 4.307946 23 H 2.408879 2.509603 3.390942 4.080542 3.896195 6 7 8 9 10 6 H 0.000000 7 C 2.171622 0.000000 8 H 2.504654 1.102388 0.000000 9 C 3.985786 2.522232 3.514056 0.000000 10 C 3.479829 1.491712 2.211725 1.523079 0.000000 11 H 4.482023 3.246987 4.204359 1.126279 2.169293 12 H 4.940461 3.306162 4.190124 1.122145 2.179123 13 H 4.310794 2.152846 2.502238 2.178021 1.122609 14 H 3.841852 2.123110 2.591753 2.169699 1.125966 15 O 3.275803 3.377447 3.136853 5.308998 4.632725 16 C 3.067120 2.838983 2.981190 4.323735 3.901202 17 O 3.477259 3.734617 4.145310 4.675230 4.680716 18 C 3.364868 2.160958 2.560607 3.112397 2.726761 19 C 3.936235 3.784889 4.483523 3.892473 4.314291 20 C 3.872264 2.913043 3.665586 2.728270 3.079023 21 H 4.031962 2.391823 2.472772 3.384435 2.673621 22 O 4.759175 4.862929 5.631698 4.617208 5.301461 23 H 4.822032 3.600533 4.385014 2.657221 3.311496 11 12 13 14 15 11 H 0.000000 12 H 1.802391 0.000000 13 H 2.912130 2.289349 0.000000 14 H 2.257997 2.888635 1.800391 0.000000 15 O 6.280861 5.731650 4.736884 5.446942 0.000000 16 C 5.343893 4.673160 4.042330 4.852913 1.220526 17 O 5.641665 4.994472 4.969731 5.665840 2.234548 18 C 4.204604 3.301734 2.706785 3.793298 2.503291 19 C 4.839461 4.044073 4.613314 5.356292 3.406745 20 C 3.798072 2.735716 3.218018 4.182024 3.537505 21 H 4.452910 3.408510 2.232720 3.663989 2.929931 22 O 5.431078 4.710214 5.663685 6.303075 4.439077 23 H 3.669909 2.231649 3.269675 4.385084 4.537860 16 17 18 19 20 16 C 0.000000 17 O 1.409015 0.000000 18 C 1.489180 2.360749 0.000000 19 C 2.279136 1.408932 2.330568 0.000000 20 C 2.328922 2.359582 1.408628 1.489021 0.000000 21 H 2.248237 3.340764 1.092413 3.346762 2.236726 22 O 3.407065 2.235090 3.539001 1.220596 2.503386 23 H 3.350221 3.347079 2.232731 2.253278 1.093759 21 22 23 21 H 0.000000 22 O 4.532506 0.000000 23 H 2.697129 2.934119 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282149 -1.355200 0.335307 2 1 0 -1.111586 -2.441496 0.258081 3 6 0 -0.835589 -0.657074 1.455507 4 1 0 -0.332260 -1.181502 2.282080 5 6 0 -0.857807 0.738898 1.416254 6 1 0 -0.370895 1.325359 2.210118 7 6 0 -1.325251 1.358663 0.259723 8 1 0 -1.194620 2.445166 0.126659 9 6 0 -2.396042 -0.799807 -0.485979 10 6 0 -2.406541 0.722015 -0.546934 11 1 0 -3.360473 -1.155192 -0.025460 12 1 0 -2.360978 -1.225406 -1.523691 13 1 0 -2.341525 1.062046 -1.614830 14 1 0 -3.391632 1.098992 -0.152873 15 8 0 1.933702 2.223157 0.062169 16 6 0 1.460258 1.140503 -0.243437 17 8 0 2.155200 0.005106 0.218356 18 6 0 0.276653 0.698769 -1.031858 19 6 0 1.474056 -1.138591 -0.243259 20 6 0 0.278008 -0.709806 -1.019659 21 1 0 -0.135170 1.339531 -1.814922 22 8 0 1.965455 -2.215797 0.053401 23 1 0 -0.149282 -1.357451 -1.790559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575517 0.8579009 0.6509177 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5970945537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514575340882E-01 A.U. after 18 cycles Convg = 0.8531D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256419 -0.000115928 -0.000566693 2 1 -0.000058711 0.000058285 -0.000076709 3 6 -0.000073221 -0.000150398 0.000928640 4 1 -0.000026541 -0.000218720 0.000013051 5 6 -0.000412817 0.000338905 -0.000323507 6 1 0.000072660 0.000070994 -0.000038217 7 6 -0.000775051 -0.000237969 0.000244402 8 1 -0.000035047 0.000038232 0.000000468 9 6 0.000705241 0.000195941 0.000083439 10 6 0.000723936 -0.000027007 -0.000108437 11 1 -0.000211992 -0.000144394 0.000094960 12 1 -0.000003193 0.000022188 -0.000039231 13 1 0.000154200 0.000025732 -0.000093348 14 1 0.000164480 0.000035579 -0.000038803 15 8 0.000079953 -0.000090765 -0.000144222 16 6 0.000399134 -0.000395757 -0.000104277 17 8 -0.000037626 -0.000021862 -0.000087211 18 6 0.000370592 0.000461256 0.000282584 19 6 -0.000273317 0.000508399 -0.000001768 20 6 -0.000685446 -0.000538976 0.000046945 21 1 -0.000491646 -0.000169627 0.000014224 22 8 -0.000033036 0.000053895 -0.000078850 23 1 0.000703865 0.000301996 -0.000007439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928640 RMS 0.000305924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000883740 RMS 0.000133912 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 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05211 0.00081 0.00480 0.00763 0.00905 Eigenvalues --- 0.01116 0.01443 0.01569 0.01587 0.01875 Eigenvalues --- 0.02086 0.02382 0.02528 0.02646 0.02867 Eigenvalues --- 0.03440 0.03543 0.03859 0.03925 0.04486 Eigenvalues --- 0.05009 0.05447 0.05685 0.05804 0.06370 Eigenvalues --- 0.06665 0.07160 0.07269 0.07604 0.07723 Eigenvalues --- 0.09039 0.10967 0.11169 0.12189 0.13606 Eigenvalues --- 0.14351 0.16135 0.16795 0.17878 0.22794 Eigenvalues --- 0.26193 0.28648 0.30705 0.30976 0.31344 Eigenvalues --- 0.31453 0.34085 0.34606 0.35054 0.35524 Eigenvalues --- 0.37108 0.37433 0.38153 0.38771 0.39518 Eigenvalues --- 0.40027 0.42513 0.52851 0.60603 0.66433 Eigenvalues --- 0.73800 1.19135 1.20402 Eigenvectors required to have negative eigenvalues: R4 R13 D22 D10 D4 1 -0.22301 -0.20836 0.19721 0.18799 -0.18682 A5 A17 D83 D39 A14 1 0.17978 0.17467 -0.17406 -0.17317 -0.16963 RFO step: Lambda0=2.672950541D-07 Lambda=-9.80512166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01860637 RMS(Int)= 0.00024851 Iteration 2 RMS(Cart)= 0.00028054 RMS(Int)= 0.00008912 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08307 -0.00009 0.00000 -0.00015 -0.00015 2.08292 R2 2.63320 -0.00051 0.00000 -0.00022 -0.00020 2.63300 R3 2.81799 -0.00051 0.00000 -0.00437 -0.00440 2.81359 R4 4.55212 -0.00025 0.00000 -0.01824 -0.01809 4.53403 R5 2.08006 -0.00007 0.00000 -0.00022 -0.00022 2.07985 R6 2.63938 0.00047 0.00000 0.00360 0.00363 2.64301 R7 2.07976 0.00006 0.00000 -0.00005 -0.00007 2.07969 R8 2.63220 0.00005 0.00000 0.00044 0.00040 2.63261 R9 5.09941 -0.00011 0.00000 0.00575 0.00571 5.10512 R10 5.79602 0.00011 0.00000 0.03304 0.03311 5.82912 R11 2.08321 -0.00001 0.00000 -0.00046 -0.00046 2.08275 R12 2.81893 -0.00088 0.00000 -0.00558 -0.00565 2.81328 R13 4.51989 0.00008 0.00000 -0.00201 -0.00192 4.51797 R14 2.87820 -0.00006 0.00000 -0.00051 -0.00060 2.87760 R15 2.12836 -0.00002 0.00000 -0.00030 -0.00030 2.12806 R16 2.12055 -0.00003 0.00000 0.00081 0.00081 2.12136 R17 5.02142 -0.00006 0.00000 0.00830 0.00818 5.02960 R18 2.12142 -0.00008 0.00000 -0.00013 -0.00013 2.12129 R19 2.12777 -0.00002 0.00000 0.00058 0.00058 2.12835 R20 5.05241 0.00000 0.00000 -0.01301 -0.01311 5.03930 R21 2.30646 0.00017 0.00000 0.00013 0.00013 2.30659 R22 2.66265 -0.00012 0.00000 -0.00078 -0.00075 2.66190 R23 2.81414 0.00044 0.00000 0.00031 0.00028 2.81443 R24 2.66249 0.00012 0.00000 0.00074 0.00078 2.66327 R25 2.66192 -0.00007 0.00000 -0.00052 -0.00051 2.66141 R26 2.06436 0.00025 0.00000 0.00265 0.00272 2.06708 R27 2.81384 -0.00030 0.00000 -0.00021 -0.00021 2.81363 R28 2.30659 -0.00009 0.00000 -0.00009 -0.00009 2.30651 R29 2.06690 -0.00048 0.00000 -0.00276 -0.00271 2.06419 A1 2.09493 -0.00003 0.00000 -0.00055 -0.00056 2.09437 A2 2.03088 0.00003 0.00000 -0.00291 -0.00291 2.02797 A3 1.43486 -0.00004 0.00000 -0.00486 -0.00478 1.43008 A4 2.08926 -0.00003 0.00000 0.00190 0.00191 2.09117 A5 2.16424 -0.00003 0.00000 -0.00222 -0.00231 2.16193 A6 2.10776 -0.00002 0.00000 -0.00065 -0.00062 2.10715 A7 2.06356 -0.00011 0.00000 -0.00102 -0.00111 2.06245 A8 2.09968 0.00013 0.00000 0.00088 0.00092 2.10060 A9 2.10051 0.00003 0.00000 0.00200 0.00202 2.10253 A10 2.06393 -0.00002 0.00000 -0.00062 -0.00074 2.06319 A11 1.57474 -0.00007 0.00000 -0.00425 -0.00427 1.57048 A12 2.10632 -0.00002 0.00000 -0.00114 -0.00104 2.10528 A13 2.06727 -0.00005 0.00000 0.00903 0.00906 2.07633 A14 0.92032 0.00005 0.00000 -0.00362 -0.00373 0.91660 A15 2.09323 0.00007 0.00000 0.00003 0.00000 2.09323 A16 2.09712 -0.00014 0.00000 -0.00781 -0.00781 2.08930 A17 2.15276 -0.00003 0.00000 0.00721 0.00714 2.15989 A18 2.02780 0.00005 0.00000 0.00393 0.00393 2.03173 A19 1.41438 -0.00001 0.00000 0.00804 0.00809 1.42247 A20 1.98158 0.00009 0.00000 0.00229 0.00211 1.98369 A21 1.87226 -0.00003 0.00000 0.00315 0.00322 1.87548 A22 1.92273 -0.00002 0.00000 -0.00170 -0.00181 1.92092 A23 1.90259 0.00008 0.00000 0.00328 0.00334 1.90594 A24 1.92002 -0.00008 0.00000 -0.00360 -0.00343 1.91659 A25 1.76794 -0.00003 0.00000 0.02712 0.02692 1.79486 A26 1.86001 -0.00005 0.00000 -0.00354 -0.00358 1.85643 A27 2.60324 -0.00006 0.00000 -0.03146 -0.03132 2.57191 A28 0.97637 0.00005 0.00000 -0.01180 -0.01145 0.96492 A29 1.98209 0.00012 0.00000 -0.00005 -0.00032 1.98178 A30 1.92107 -0.00011 0.00000 0.00169 0.00158 1.92264 A31 1.87762 -0.00010 0.00000 -0.00273 -0.00251 1.87511 A32 1.91805 0.00002 0.00000 0.00040 0.00063 1.91868 A33 1.90345 0.00001 0.00000 0.00132 0.00137 1.90482 A34 1.81718 0.00000 0.00000 -0.02711 -0.02727 1.78991 A35 1.85686 0.00004 0.00000 -0.00076 -0.00085 1.85601 A36 0.96392 -0.00011 0.00000 0.01501 0.01529 0.97921 A37 2.55333 -0.00002 0.00000 0.02690 0.02701 2.58035 A38 2.02796 0.00008 0.00000 0.00112 0.00115 2.02911 A39 2.35180 0.00011 0.00000 -0.00108 -0.00105 2.35075 A40 1.90339 -0.00020 0.00000 -0.00009 -0.00015 1.90324 A41 1.88419 0.00003 0.00000 -0.00012 -0.00012 1.88408 A42 1.41964 0.00010 0.00000 0.00499 0.00497 1.42461 A43 1.57821 0.00000 0.00000 -0.00145 -0.00147 1.57674 A44 2.07499 0.00000 0.00000 0.00161 0.00154 2.07653 A45 1.86635 0.00008 0.00000 0.00046 0.00045 1.86680 A46 2.10035 -0.00003 0.00000 0.00642 0.00646 2.10681 A47 2.20571 -0.00008 0.00000 -0.00844 -0.00844 2.19727 A48 1.90224 0.00015 0.00000 0.00017 0.00014 1.90237 A49 2.02876 -0.00007 0.00000 -0.00058 -0.00057 2.02820 A50 2.35215 -0.00007 0.00000 0.00041 0.00042 2.35257 A51 1.86841 -0.00005 0.00000 -0.00021 -0.00025 1.86816 A52 2.19645 0.00006 0.00000 0.00509 0.00503 2.20148 A53 2.10690 0.00004 0.00000 -0.00163 -0.00154 2.10535 A54 1.12686 -0.00002 0.00000 -0.00140 -0.00158 1.12528 A55 1.41500 -0.00015 0.00000 0.00945 0.00920 1.42420 A56 1.11649 0.00005 0.00000 0.00570 0.00555 1.12204 A57 1.43035 -0.00007 0.00000 -0.00435 -0.00453 1.42582 D1 -0.02571 0.00005 0.00000 0.01735 0.01738 -0.00833 D2 2.94929 0.00007 0.00000 0.01210 0.01209 2.96138 D3 2.71387 -0.00001 0.00000 0.01226 0.01233 2.72620 D4 -0.59432 0.00001 0.00000 0.00701 0.00704 -0.58728 D5 -1.79901 0.00015 0.00000 0.02626 0.02623 -1.77278 D6 1.17599 0.00017 0.00000 0.02101 0.02094 1.19693 D7 -2.94474 0.00007 0.00000 -0.02806 -0.02801 -2.97275 D8 1.23536 -0.00007 0.00000 -0.03575 -0.03576 1.19960 D9 -0.78254 0.00002 0.00000 -0.03242 -0.03237 -0.81490 D10 0.58456 0.00014 0.00000 -0.02362 -0.02362 0.56093 D11 -1.51853 0.00000 0.00000 -0.03131 -0.03138 -1.54991 D12 2.74676 0.00009 0.00000 -0.02799 -0.02798 2.71878 D13 -2.18488 -0.00012 0.00000 -0.02317 -0.02319 -2.20807 D14 -0.07069 -0.00019 0.00000 -0.02783 -0.02780 -0.09849 D15 -2.97385 0.00000 0.00000 -0.00567 -0.00561 -2.97946 D16 0.00015 -0.00008 0.00000 -0.00413 -0.00413 -0.00397 D17 -0.81555 -0.00010 0.00000 0.00317 0.00328 -0.81227 D18 0.00194 0.00000 0.00000 -0.01105 -0.01103 -0.00908 D19 2.97595 -0.00007 0.00000 -0.00951 -0.00955 2.96640 D20 2.16024 -0.00010 0.00000 -0.00221 -0.00214 2.15810 D21 -2.95687 0.00002 0.00000 0.00798 0.00802 -2.94884 D22 0.57865 0.00010 0.00000 0.01825 0.01818 0.59683 D23 -1.22165 0.00005 0.00000 0.02413 0.02426 -1.19739 D24 0.01656 -0.00005 0.00000 0.00984 0.00981 0.02637 D25 -2.73111 0.00003 0.00000 0.02011 0.01997 -2.71114 D26 1.75178 -0.00002 0.00000 0.02599 0.02605 1.77782 D27 -1.80121 -0.00001 0.00000 -0.00132 -0.00131 -1.80252 D28 1.73431 0.00006 0.00000 0.00895 0.00884 1.74315 D29 -0.06599 0.00001 0.00000 0.01482 0.01492 -0.05107 D30 -1.84695 0.00000 0.00000 -0.01645 -0.01642 -1.86337 D31 0.02174 0.00008 0.00000 -0.01595 -0.01593 0.00581 D32 2.34236 -0.00002 0.00000 -0.02682 -0.02684 2.31552 D33 0.33866 -0.00003 0.00000 -0.01338 -0.01332 0.32534 D34 2.20735 0.00004 0.00000 -0.01288 -0.01283 2.19452 D35 -1.75522 -0.00006 0.00000 -0.02375 -0.02374 -1.77896 D36 2.23207 -0.00001 0.00000 -0.02161 -0.02154 2.21054 D37 -2.18242 0.00007 0.00000 -0.02111 -0.02105 -2.20347 D38 0.13820 -0.00003 0.00000 -0.03197 -0.03195 0.10624 D39 -0.53709 -0.00004 0.00000 -0.03524 -0.03519 -0.57228 D40 -2.69580 -0.00008 0.00000 -0.03703 -0.03699 -2.73279 D41 1.57111 -0.00002 0.00000 -0.03550 -0.03541 1.53570 D42 2.98422 0.00002 0.00000 -0.02462 -0.02464 2.95958 D43 0.82551 -0.00001 0.00000 -0.02641 -0.02644 0.79906 D44 -1.19076 0.00005 0.00000 -0.02488 -0.02487 -1.21563 D45 0.14404 -0.00003 0.00000 -0.03286 -0.03295 0.11110 D46 2.23952 0.00004 0.00000 -0.02601 -0.02597 2.21355 D47 -0.03007 -0.00001 0.00000 0.03602 0.03606 0.00600 D48 2.13029 -0.00005 0.00000 0.03851 0.03838 2.16867 D49 -2.12367 0.00002 0.00000 0.03858 0.03850 -2.08517 D50 1.12326 0.00007 0.00000 0.02979 0.02967 1.15293 D51 2.05581 0.00007 0.00000 0.04375 0.04386 2.09967 D52 -2.06702 0.00003 0.00000 0.04625 0.04618 -2.02084 D53 -0.03780 0.00010 0.00000 0.04632 0.04630 0.00850 D54 -3.07405 0.00015 0.00000 0.03752 0.03747 -3.03658 D55 -2.19374 0.00001 0.00000 0.03934 0.03954 -2.15421 D56 -0.03338 -0.00003 0.00000 0.04184 0.04185 0.00847 D57 1.99584 0.00004 0.00000 0.04191 0.04197 2.03781 D58 -1.04041 0.00009 0.00000 0.03312 0.03314 -1.00727 D59 -1.18750 0.00005 0.00000 0.03503 0.03517 -1.15233 D60 0.97285 0.00001 0.00000 0.03752 0.03749 1.01034 D61 3.00207 0.00008 0.00000 0.03759 0.03761 3.03968 D62 -0.03418 0.00013 0.00000 0.02880 0.02878 -0.00540 D63 0.98931 -0.00002 0.00000 -0.02775 -0.02795 0.96136 D64 -2.34064 -0.00004 0.00000 -0.03379 -0.03374 -2.37438 D65 2.85031 -0.00010 0.00000 -0.04969 -0.04993 2.80039 D66 -0.92117 -0.00008 0.00000 -0.03127 -0.03112 -0.95230 D67 -2.74732 -0.00010 0.00000 -0.05061 -0.05035 -2.79768 D68 2.40049 0.00000 0.00000 -0.03914 -0.03930 2.36119 D69 -3.12916 -0.00003 0.00000 0.01437 0.01436 -3.11480 D70 0.00446 0.00003 0.00000 0.00998 0.00996 0.01442 D71 -1.61174 -0.00006 0.00000 -0.02146 -0.02147 -1.63321 D72 3.13920 -0.00008 0.00000 -0.02140 -0.02138 3.11781 D73 0.45638 -0.00001 0.00000 -0.01574 -0.01575 0.44063 D74 1.53993 -0.00013 0.00000 -0.01593 -0.01594 1.52399 D75 0.00768 -0.00015 0.00000 -0.01587 -0.01586 -0.00818 D76 -2.67514 -0.00008 0.00000 -0.01021 -0.01023 -2.68536 D77 -0.01443 0.00010 0.00000 -0.00065 -0.00065 -0.01508 D78 3.11976 0.00001 0.00000 -0.00179 -0.00179 3.11797 D79 -1.43097 0.00010 0.00000 0.01015 0.01017 -1.42080 D80 2.20402 0.00001 0.00000 0.00428 0.00423 2.20825 D81 -0.01595 0.00020 0.00000 0.01491 0.01490 -0.00106 D82 -2.66415 0.00011 0.00000 0.00904 0.00896 -2.65519 D83 2.63101 0.00014 0.00000 0.01411 0.01417 2.64518 D84 -0.01719 0.00005 0.00000 0.00824 0.00823 -0.00896 D85 -0.07075 0.00001 0.00000 0.01640 0.01639 -0.05436 D86 -0.60990 0.00016 0.00000 0.02319 0.02327 -0.58663 D87 -1.76555 -0.00010 0.00000 0.00471 0.00469 -1.76086 D88 -2.30469 0.00004 0.00000 0.01151 0.01157 -2.29312 D89 1.93017 -0.00006 0.00000 0.00788 0.00780 1.93797 D90 1.39102 0.00009 0.00000 0.01467 0.01468 1.40571 D91 0.01930 -0.00019 0.00000 -0.00935 -0.00934 0.00996 D92 2.69798 -0.00010 0.00000 -0.00158 -0.00159 2.69639 D93 -3.11293 -0.00008 0.00000 -0.00790 -0.00789 -3.12083 D94 -0.43425 0.00001 0.00000 -0.00013 -0.00014 -0.43439 D95 -1.94060 -0.00007 0.00000 0.01183 0.01195 -1.92865 D96 -1.41513 -0.00011 0.00000 0.01665 0.01667 -1.39846 D97 1.75570 -0.00015 0.00000 0.00450 0.00460 1.76030 D98 2.28117 -0.00020 0.00000 0.00933 0.00932 2.29049 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.069702 0.001800 NO RMS Displacement 0.018603 0.001200 NO Predicted change in Energy=-5.268523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039377 -0.003732 -0.040452 2 1 0 0.077430 -0.174936 1.047740 3 6 0 1.147250 0.521757 -0.702140 4 1 0 2.063700 0.777473 -0.148910 5 6 0 1.143268 0.519713 -2.100756 6 1 0 2.053095 0.781783 -2.661727 7 6 0 0.034353 -0.011815 -2.755397 8 1 0 0.072940 -0.196317 -3.841303 9 6 0 -1.317399 0.144813 -0.635333 10 6 0 -1.320254 0.144901 -2.158091 11 1 0 -1.744283 1.118518 -0.264093 12 1 0 -1.995865 -0.663988 -0.253623 13 1 0 -2.006436 -0.657441 -2.539531 14 1 0 -1.740449 1.122763 -2.526487 15 8 0 2.273776 -2.391906 -3.600412 16 6 0 1.712066 -2.280782 -2.522457 17 8 0 2.525724 -2.408026 -1.379666 18 6 0 0.304831 -2.048389 -2.093751 19 6 0 1.700762 -2.286849 -0.243443 20 6 0 0.298606 -2.051322 -0.685409 21 1 0 -0.530397 -2.334909 -2.739358 22 8 0 2.253696 -2.400526 0.838724 23 1 0 -0.541108 -2.331755 -0.045561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102234 0.000000 3 C 1.393324 2.166097 0.000000 4 H 2.172540 2.506856 1.100607 0.000000 5 C 2.395292 3.395817 1.398623 2.173324 0.000000 6 H 3.397526 4.310303 2.174431 2.512843 1.100525 7 C 2.714962 3.806877 2.395642 3.396321 1.393115 8 H 3.805875 4.889092 3.394719 4.306409 2.165135 9 C 1.488889 2.209191 2.494202 3.474004 2.888407 10 C 2.520929 3.511861 2.889704 3.985988 2.492531 11 H 2.119175 2.590862 2.984790 3.824960 3.474168 12 H 2.150253 2.496251 3.389148 4.309158 3.829778 13 H 3.295160 4.176580 3.835655 4.933564 3.390995 14 H 3.258395 4.214713 3.468177 4.499294 2.976699 15 O 4.834173 5.598590 4.261276 4.690624 3.464758 16 C 3.760744 4.455662 3.389217 3.887195 2.888622 17 O 3.708914 4.107692 3.307999 3.446103 3.317049 18 C 2.909832 3.664765 3.041693 3.855064 2.701514 19 C 2.830906 2.960158 2.899146 3.087188 3.411334 20 C 2.162358 2.563893 2.709467 3.377199 3.053995 21 H 3.611526 4.401937 3.889125 4.809021 3.370139 22 O 3.379464 3.119787 3.483995 3.333346 4.289684 23 H 2.399308 2.495949 3.379967 4.057463 3.897668 6 7 8 9 10 6 H 0.000000 7 C 2.171150 0.000000 8 H 2.503816 1.102145 0.000000 9 C 3.983998 2.519214 3.511077 0.000000 10 C 3.469691 1.488723 2.211475 1.522761 0.000000 11 H 4.503567 3.263095 4.222265 1.126121 2.171395 12 H 4.927809 3.287246 4.167748 1.122576 2.176637 13 H 4.308839 2.151337 2.496207 2.178154 1.122540 14 H 3.811238 2.118865 2.599441 2.170673 1.126274 15 O 3.316947 3.375485 3.118064 5.303129 4.629550 16 C 3.084639 2.831465 2.961602 4.315369 3.900214 17 O 3.470150 3.720402 4.119159 4.673394 4.681338 18 C 3.374744 2.158372 2.556929 3.093339 2.730488 19 C 3.922848 3.776587 4.468191 3.895620 4.325023 20 C 3.874345 2.917922 3.667648 2.727084 3.100467 21 H 4.048979 2.390809 2.480298 3.345940 2.666685 22 O 4.735028 4.852744 5.613991 4.626480 5.313494 23 H 4.823726 3.613376 4.398274 2.661549 3.347189 11 12 13 14 15 11 H 0.000000 12 H 1.800202 0.000000 13 H 2.898339 2.285942 0.000000 14 H 2.262401 2.902349 1.800013 0.000000 15 O 6.292766 5.693552 4.738571 5.442446 0.000000 16 C 5.348064 4.637929 4.057436 4.848092 1.220596 17 O 5.649245 4.975380 4.995028 5.655254 2.235051 18 C 4.192352 3.255125 2.734120 3.798241 2.502954 19 C 4.844098 4.037181 4.655137 5.355341 3.407143 20 C 3.794573 2.715830 3.270151 4.197872 3.537589 21 H 4.418893 3.334435 2.243328 3.669474 2.933948 22 O 5.439091 4.718851 5.709612 6.300111 4.439190 23 H 3.660569 2.222848 3.342214 4.418948 4.534772 16 17 18 19 20 16 C 0.000000 17 O 1.408617 0.000000 18 C 1.489331 2.360428 0.000000 19 C 2.279049 1.409343 2.330048 0.000000 20 C 2.329220 2.359933 1.408358 1.488908 0.000000 21 H 2.253579 3.345741 1.093850 3.348129 2.233019 22 O 3.406646 2.235019 3.538570 1.220551 2.503458 23 H 3.348792 3.345312 2.234052 2.251034 1.092322 21 22 23 21 H 0.000000 22 O 4.534109 0.000000 23 H 2.693820 2.932170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292321 -1.360227 0.306398 2 1 0 -1.138260 -2.447630 0.212900 3 6 0 -0.842632 -0.687933 1.440926 4 1 0 -0.339104 -1.231984 2.254439 5 6 0 -0.856771 0.710565 1.428690 6 1 0 -0.372461 1.280570 2.235966 7 6 0 -1.314983 1.354525 0.281465 8 1 0 -1.171090 2.441128 0.166089 9 6 0 -2.393951 -0.779930 -0.509969 10 6 0 -2.409830 0.742711 -0.520588 11 1 0 -3.365421 -1.157498 -0.083545 12 1 0 -2.338633 -1.167206 -1.562173 13 1 0 -2.371439 1.118448 -1.577680 14 1 0 -3.385884 1.104799 -0.090817 15 8 0 1.937566 2.227588 0.052147 16 6 0 1.459700 1.143576 -0.241819 17 8 0 2.153363 0.009649 0.224272 18 6 0 0.273302 0.699654 -1.025081 19 6 0 1.476071 -1.135414 -0.240865 20 6 0 0.283422 -0.708667 -1.023376 21 1 0 -0.150541 1.336990 -1.806533 22 8 0 1.968702 -2.211489 0.057669 23 1 0 -0.136264 -1.356771 -1.796029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584510 0.8574970 0.6503863 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6007751368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514697153671E-01 A.U. after 14 cycles Convg = 0.5702D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196893 0.000265607 0.000184095 2 1 0.000187160 -0.000307868 0.000072021 3 6 0.000176279 -0.000141730 -0.001730173 4 1 -0.000080443 0.000188147 -0.000120505 5 6 0.000788176 0.000203219 0.001871855 6 1 0.000241079 -0.000168960 0.000286388 7 6 0.001038704 0.000028956 -0.000076248 8 1 -0.000108677 0.000041120 -0.000209071 9 6 -0.001610234 -0.000195888 -0.000099881 10 6 -0.001460997 -0.000068296 0.000133766 11 1 -0.000022771 0.000115390 -0.000226869 12 1 -0.000116241 -0.000008093 0.000125136 13 1 0.000077635 -0.000114940 0.000045539 14 1 0.000000151 0.000053095 0.000121156 15 8 0.000137695 0.000231338 0.000031035 16 6 -0.000265857 -0.000471816 -0.000419025 17 8 -0.000094118 -0.000114321 0.000159207 18 6 -0.000854789 -0.000255440 -0.000735496 19 6 0.000093092 0.000114801 -0.000062073 20 6 0.000221562 0.000997694 0.000330977 21 1 0.000630665 -0.000141877 0.000079835 22 8 -0.000012163 0.000078847 -0.000051443 23 1 -0.000162800 -0.000328985 0.000289775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871855 RMS 0.000523929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001803944 RMS 0.000252945 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 16 17 18 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05244 0.00070 0.00283 0.00780 0.00952 Eigenvalues --- 0.01111 0.01443 0.01563 0.01592 0.01875 Eigenvalues --- 0.02083 0.02390 0.02530 0.02655 0.02868 Eigenvalues --- 0.03444 0.03545 0.03866 0.03923 0.04485 Eigenvalues --- 0.05009 0.05460 0.05699 0.05800 0.06374 Eigenvalues --- 0.06674 0.07137 0.07286 0.07617 0.07729 Eigenvalues --- 0.09027 0.10929 0.11154 0.12192 0.13634 Eigenvalues --- 0.14344 0.16135 0.16791 0.17887 0.22801 Eigenvalues --- 0.26204 0.28690 0.30707 0.31006 0.31355 Eigenvalues --- 0.31457 0.34139 0.34609 0.35055 0.35547 Eigenvalues --- 0.37112 0.37433 0.38215 0.38784 0.39525 Eigenvalues --- 0.40046 0.42503 0.52864 0.60555 0.66417 Eigenvalues --- 0.73805 1.19135 1.20402 Eigenvectors required to have negative eigenvalues: R4 D22 R13 D10 D4 1 -0.22724 0.20167 -0.19632 0.18542 -0.18438 A5 D39 A17 A14 D83 1 0.17902 -0.17751 0.17650 -0.17044 -0.16933 RFO step: Lambda0=1.038681425D-05 Lambda=-9.97807751D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01009660 RMS(Int)= 0.00007833 Iteration 2 RMS(Cart)= 0.00008662 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08292 0.00013 0.00000 0.00099 0.00099 2.08391 R2 2.63300 0.00021 0.00000 -0.00033 -0.00036 2.63265 R3 2.81359 0.00155 0.00000 0.00812 0.00809 2.82168 R4 4.53403 -0.00005 0.00000 -0.01207 -0.01203 4.52200 R5 2.07985 -0.00008 0.00000 0.00021 0.00021 2.08005 R6 2.64301 -0.00180 0.00000 -0.00706 -0.00707 2.63595 R7 2.07969 0.00002 0.00000 -0.00067 -0.00067 2.07902 R8 2.63261 0.00043 0.00000 -0.00107 -0.00106 2.63155 R9 5.10512 0.00025 0.00000 0.03159 0.03157 5.13669 R10 5.82912 -0.00001 0.00000 0.06297 0.06296 5.89208 R11 2.08275 0.00020 0.00000 0.00011 0.00011 2.08287 R12 2.81328 0.00135 0.00000 0.00627 0.00627 2.81955 R13 4.51797 0.00001 0.00000 0.02240 0.02244 4.54042 R14 2.87760 0.00007 0.00000 0.00005 0.00006 2.87766 R15 2.12806 0.00003 0.00000 -0.00019 -0.00019 2.12787 R16 2.12136 0.00012 0.00000 -0.00055 -0.00055 2.12081 R17 5.02960 -0.00012 0.00000 0.01008 0.01010 5.03970 R18 2.12129 0.00002 0.00000 -0.00061 -0.00061 2.12068 R19 2.12835 0.00001 0.00000 -0.00012 -0.00012 2.12823 R20 5.03930 0.00003 0.00000 -0.00083 -0.00087 5.03843 R21 2.30659 0.00001 0.00000 -0.00010 -0.00010 2.30649 R22 2.66190 0.00010 0.00000 0.00190 0.00190 2.66380 R23 2.81443 0.00000 0.00000 -0.00161 -0.00161 2.81281 R24 2.66327 -0.00008 0.00000 -0.00288 -0.00287 2.66040 R25 2.66141 0.00048 0.00000 0.00155 0.00153 2.66295 R26 2.06708 -0.00049 0.00000 -0.00284 -0.00285 2.06423 R27 2.81363 -0.00006 0.00000 0.00333 0.00333 2.81696 R28 2.30651 -0.00006 0.00000 0.00007 0.00007 2.30658 R29 2.06419 0.00035 0.00000 0.00282 0.00283 2.06702 A1 2.09437 -0.00020 0.00000 -0.00339 -0.00340 2.09097 A2 2.02797 -0.00010 0.00000 0.00013 0.00016 2.02813 A3 1.43008 -0.00010 0.00000 -0.01025 -0.01026 1.41982 A4 2.09117 0.00037 0.00000 0.00495 0.00492 2.09609 A5 2.16193 0.00016 0.00000 -0.00063 -0.00068 2.16125 A6 2.10715 -0.00001 0.00000 -0.00110 -0.00110 2.10604 A7 2.06245 0.00024 0.00000 0.00323 0.00321 2.06565 A8 2.10060 -0.00022 0.00000 -0.00144 -0.00143 2.09918 A9 2.10253 -0.00017 0.00000 0.00018 0.00018 2.10271 A10 2.06319 0.00005 0.00000 -0.00204 -0.00203 2.06116 A11 1.57048 0.00021 0.00000 -0.00756 -0.00757 1.56290 A12 2.10528 0.00012 0.00000 0.00287 0.00284 2.10812 A13 2.07633 0.00005 0.00000 0.00980 0.00983 2.08616 A14 0.91660 -0.00023 0.00000 0.00397 0.00394 0.92053 A15 2.09323 -0.00003 0.00000 0.00112 0.00111 2.09434 A16 2.08930 0.00036 0.00000 0.00473 0.00470 2.09401 A17 2.15989 0.00005 0.00000 -0.00320 -0.00320 2.15669 A18 2.03173 -0.00028 0.00000 -0.00213 -0.00215 2.02959 A19 1.42247 -0.00005 0.00000 0.00182 0.00183 1.42430 A20 1.98369 -0.00050 0.00000 -0.00394 -0.00393 1.97976 A21 1.87548 0.00028 0.00000 -0.00124 -0.00129 1.87418 A22 1.92092 0.00011 0.00000 0.00042 0.00042 1.92134 A23 1.90594 -0.00010 0.00000 -0.00301 -0.00301 1.90292 A24 1.91659 0.00027 0.00000 0.00537 0.00535 1.92194 A25 1.79486 0.00007 0.00000 0.01323 0.01318 1.80803 A26 1.85643 -0.00004 0.00000 0.00262 0.00266 1.85909 A27 2.57191 0.00005 0.00000 -0.00817 -0.00821 2.56370 A28 0.96492 0.00002 0.00000 0.00140 0.00145 0.96638 A29 1.98178 -0.00030 0.00000 -0.00024 -0.00027 1.98151 A30 1.92264 0.00008 0.00000 0.00121 0.00121 1.92385 A31 1.87511 0.00020 0.00000 -0.00188 -0.00190 1.87321 A32 1.91868 0.00014 0.00000 0.00134 0.00133 1.92000 A33 1.90482 -0.00011 0.00000 -0.00189 -0.00185 1.90296 A34 1.78991 0.00010 0.00000 -0.00810 -0.00817 1.78174 A35 1.85601 0.00002 0.00000 0.00146 0.00148 1.85749 A36 0.97921 0.00000 0.00000 -0.00089 -0.00083 0.97838 A37 2.58035 0.00003 0.00000 0.00953 0.00956 2.58991 A38 2.02911 -0.00007 0.00000 -0.00204 -0.00203 2.02707 A39 2.35075 0.00017 0.00000 0.00232 0.00233 2.35307 A40 1.90324 -0.00009 0.00000 -0.00023 -0.00025 1.90299 A41 1.88408 0.00015 0.00000 0.00021 0.00021 1.88428 A42 1.42461 -0.00011 0.00000 0.00564 0.00562 1.43023 A43 1.57674 -0.00038 0.00000 -0.01241 -0.01238 1.56436 A44 2.07653 0.00037 0.00000 -0.00901 -0.00894 2.06760 A45 1.86680 -0.00001 0.00000 0.00127 0.00129 1.86809 A46 2.10681 -0.00017 0.00000 -0.00592 -0.00597 2.10084 A47 2.19727 0.00019 0.00000 0.01287 0.01275 2.21002 A48 1.90237 0.00002 0.00000 0.00105 0.00104 1.90342 A49 2.02820 -0.00001 0.00000 0.00130 0.00130 2.02950 A50 2.35257 -0.00001 0.00000 -0.00234 -0.00234 2.35023 A51 1.86816 -0.00007 0.00000 -0.00220 -0.00222 1.86594 A52 2.20148 0.00007 0.00000 0.00238 0.00225 2.20372 A53 2.10535 -0.00004 0.00000 -0.00763 -0.00759 2.09776 A54 1.12528 -0.00020 0.00000 0.00861 0.00856 1.13384 A55 1.42420 0.00011 0.00000 0.00911 0.00906 1.43326 A56 1.12204 -0.00025 0.00000 -0.00455 -0.00457 1.11748 A57 1.42582 0.00009 0.00000 -0.00835 -0.00839 1.41743 D1 -0.00833 -0.00016 0.00000 -0.00132 -0.00129 -0.00962 D2 2.96138 -0.00014 0.00000 0.00306 0.00307 2.96445 D3 2.72620 0.00004 0.00000 0.00343 0.00345 2.72965 D4 -0.58728 0.00005 0.00000 0.00781 0.00781 -0.57947 D5 -1.77278 0.00002 0.00000 0.01622 0.01622 -1.75657 D6 1.19693 0.00003 0.00000 0.02059 0.02058 1.21751 D7 -2.97275 -0.00005 0.00000 -0.00625 -0.00623 -2.97898 D8 1.19960 0.00020 0.00000 0.00089 0.00090 1.20049 D9 -0.81490 0.00003 0.00000 -0.00175 -0.00175 -0.81666 D10 0.56093 -0.00020 0.00000 -0.00997 -0.00995 0.55098 D11 -1.54991 0.00004 0.00000 -0.00283 -0.00282 -1.55273 D12 2.71878 -0.00013 0.00000 -0.00547 -0.00547 2.71331 D13 -2.20807 0.00021 0.00000 -0.01026 -0.01027 -2.21834 D14 -0.09849 -0.00006 0.00000 -0.02172 -0.02169 -0.12018 D15 -2.97946 0.00002 0.00000 -0.00902 -0.00899 -2.98845 D16 -0.00397 0.00000 0.00000 -0.00193 -0.00192 -0.00590 D17 -0.81227 0.00015 0.00000 -0.00230 -0.00224 -0.81452 D18 -0.00908 0.00005 0.00000 -0.00463 -0.00462 -0.01370 D19 2.96640 0.00003 0.00000 0.00246 0.00245 2.96885 D20 2.15810 0.00018 0.00000 0.00209 0.00213 2.16024 D21 -2.94884 -0.00001 0.00000 0.00694 0.00696 -2.94188 D22 0.59683 -0.00007 0.00000 -0.00298 -0.00297 0.59386 D23 -1.19739 -0.00007 0.00000 0.00809 0.00812 -1.18927 D24 0.02637 -0.00006 0.00000 0.01377 0.01379 0.04016 D25 -2.71114 -0.00012 0.00000 0.00386 0.00386 -2.70728 D26 1.77782 -0.00011 0.00000 0.01492 0.01494 1.79276 D27 -1.80252 0.00005 0.00000 0.00099 0.00097 -1.80156 D28 1.74315 -0.00001 0.00000 -0.00892 -0.00896 1.73419 D29 -0.05107 -0.00001 0.00000 0.00214 0.00212 -0.04895 D30 -1.86337 -0.00014 0.00000 -0.00705 -0.00704 -1.87041 D31 0.00581 -0.00008 0.00000 -0.00410 -0.00411 0.00170 D32 2.31552 0.00005 0.00000 -0.00196 -0.00188 2.31364 D33 0.32534 -0.00019 0.00000 -0.00812 -0.00814 0.31720 D34 2.19452 -0.00013 0.00000 -0.00517 -0.00521 2.18931 D35 -1.77896 0.00000 0.00000 -0.00303 -0.00299 -1.78194 D36 2.21054 -0.00014 0.00000 -0.00919 -0.00921 2.20133 D37 -2.20347 -0.00008 0.00000 -0.00624 -0.00628 -2.20975 D38 0.10624 0.00006 0.00000 -0.00410 -0.00405 0.10219 D39 -0.57228 0.00023 0.00000 0.00178 0.00176 -0.57052 D40 -2.73279 0.00021 0.00000 -0.00074 -0.00072 -2.73352 D41 1.53570 0.00003 0.00000 -0.00206 -0.00205 1.53365 D42 2.95958 0.00012 0.00000 -0.00846 -0.00848 2.95110 D43 0.79906 0.00010 0.00000 -0.01098 -0.01096 0.78810 D44 -1.21563 -0.00007 0.00000 -0.01229 -0.01228 -1.22792 D45 0.11110 0.00004 0.00000 -0.00395 -0.00393 0.10717 D46 2.21355 -0.00003 0.00000 -0.00204 -0.00202 2.21153 D47 0.00600 -0.00002 0.00000 0.00372 0.00371 0.00971 D48 2.16867 -0.00004 0.00000 0.00616 0.00613 2.17480 D49 -2.08517 0.00000 0.00000 0.00759 0.00759 -2.07758 D50 1.15293 -0.00007 0.00000 0.00939 0.00935 1.16229 D51 2.09967 -0.00007 0.00000 -0.00257 -0.00258 2.09709 D52 -2.02084 -0.00008 0.00000 -0.00013 -0.00017 -2.02101 D53 0.00850 -0.00004 0.00000 0.00131 0.00130 0.00980 D54 -3.03658 -0.00011 0.00000 0.00310 0.00306 -3.03352 D55 -2.15421 -0.00001 0.00000 0.00190 0.00192 -2.15228 D56 0.00847 -0.00003 0.00000 0.00434 0.00433 0.01280 D57 2.03781 0.00001 0.00000 0.00578 0.00580 2.04361 D58 -1.00727 -0.00006 0.00000 0.00757 0.00756 -0.99971 D59 -1.15233 0.00004 0.00000 0.00734 0.00742 -1.14491 D60 1.01034 0.00002 0.00000 0.00978 0.00984 1.02018 D61 3.03968 0.00006 0.00000 0.01121 0.01130 3.05098 D62 -0.00540 -0.00001 0.00000 0.01301 0.01306 0.00767 D63 0.96136 -0.00025 0.00000 -0.01709 -0.01712 0.94424 D64 -2.37438 -0.00009 0.00000 0.00278 0.00268 -2.37170 D65 2.80039 0.00004 0.00000 -0.01916 -0.01913 2.78126 D66 -0.95230 0.00005 0.00000 -0.00157 -0.00155 -0.95385 D67 -2.79768 -0.00006 0.00000 -0.00829 -0.00833 -2.80600 D68 2.36119 -0.00006 0.00000 0.00440 0.00447 2.36565 D69 -3.11480 -0.00024 0.00000 -0.00828 -0.00824 -3.12304 D70 0.01442 -0.00009 0.00000 -0.00454 -0.00454 0.00988 D71 -1.63321 -0.00019 0.00000 -0.00579 -0.00580 -1.63900 D72 3.11781 0.00025 0.00000 0.00578 0.00575 3.12356 D73 0.44063 0.00016 0.00000 -0.01394 -0.01387 0.42676 D74 1.52399 -0.00038 0.00000 -0.01046 -0.01043 1.51356 D75 -0.00818 0.00006 0.00000 0.00111 0.00112 -0.00707 D76 -2.68536 -0.00003 0.00000 -0.01861 -0.01850 -2.70386 D77 -0.01508 0.00008 0.00000 0.00615 0.00614 -0.00893 D78 3.11797 0.00006 0.00000 0.00659 0.00662 3.12459 D79 -1.42080 0.00022 0.00000 0.00056 0.00058 -1.42022 D80 2.20825 0.00032 0.00000 0.01858 0.01858 2.22683 D81 -0.00106 -0.00001 0.00000 0.00260 0.00257 0.00152 D82 -2.65519 0.00009 0.00000 0.02061 0.02057 -2.63462 D83 2.64518 -0.00004 0.00000 0.01693 0.01705 2.66223 D84 -0.00896 0.00006 0.00000 0.03495 0.03505 0.02609 D85 -0.05436 -0.00003 0.00000 0.00244 0.00240 -0.05196 D86 -0.58663 -0.00022 0.00000 0.00314 0.00310 -0.58353 D87 -1.76086 -0.00004 0.00000 0.00482 0.00473 -1.75613 D88 -2.29312 -0.00022 0.00000 0.00552 0.00542 -2.28770 D89 1.93797 -0.00006 0.00000 -0.01414 -0.01429 1.92368 D90 1.40571 -0.00024 0.00000 -0.01344 -0.01360 1.39211 D91 0.00996 -0.00005 0.00000 -0.00547 -0.00545 0.00451 D92 2.69639 -0.00010 0.00000 -0.01905 -0.01896 2.67744 D93 -3.12083 -0.00001 0.00000 -0.00606 -0.00609 -3.12691 D94 -0.43439 -0.00006 0.00000 -0.01963 -0.01959 -0.45398 D95 -1.92865 -0.00016 0.00000 -0.01204 -0.01197 -1.94062 D96 -1.39846 0.00009 0.00000 -0.00720 -0.00714 -1.40560 D97 1.76030 -0.00005 0.00000 0.00633 0.00634 1.76664 D98 2.29049 0.00020 0.00000 0.01118 0.01117 2.30166 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.051473 0.001800 NO RMS Displacement 0.010113 0.001200 NO Predicted change in Energy=-4.521784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035802 -0.006727 -0.042933 2 1 0 0.074566 -0.180082 1.045426 3 6 0 1.146234 0.518047 -0.700489 4 1 0 2.061192 0.770716 -0.143187 5 6 0 1.147804 0.525524 -2.095351 6 1 0 2.058092 0.795991 -2.650870 7 6 0 0.039736 0.000222 -2.755240 8 1 0 0.081411 -0.184477 -3.841060 9 6 0 -1.325357 0.138338 -0.639384 10 6 0 -1.321190 0.149536 -2.162131 11 1 0 -1.754303 1.110295 -0.266254 12 1 0 -2.000491 -0.674477 -0.261165 13 1 0 -2.004974 -0.649438 -2.553860 14 1 0 -1.738621 1.131192 -2.523317 15 8 0 2.259022 -2.419144 -3.604644 16 6 0 1.702472 -2.299062 -2.525035 17 8 0 2.524204 -2.418611 -1.385957 18 6 0 0.300104 -2.057126 -2.088691 19 6 0 1.709763 -2.277410 -0.246344 20 6 0 0.302540 -2.044743 -0.679577 21 1 0 -0.535154 -2.332596 -2.736511 22 8 0 2.269958 -2.374718 0.833724 23 1 0 -0.528128 -2.332225 -0.028585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102760 0.000000 3 C 1.393136 2.164272 0.000000 4 H 2.171791 2.502700 1.100716 0.000000 5 C 2.394214 3.393258 1.394883 2.169179 0.000000 6 H 3.396373 4.306936 2.170881 2.507812 1.100172 7 C 2.712319 3.805100 2.390498 3.391573 1.392555 8 H 3.802558 4.886493 3.389776 4.301883 2.165364 9 C 1.493168 2.213540 2.501335 3.480636 2.895907 10 C 2.521278 3.513574 2.891432 3.987795 2.498351 11 H 2.121812 2.594290 2.992063 3.832554 3.479911 12 H 2.154067 2.501493 3.393671 4.312746 3.836144 13 H 3.298878 4.183257 3.837723 4.935777 3.395700 14 H 3.255110 4.212245 3.467137 4.498171 2.980174 15 O 4.842340 5.604320 4.277792 4.711266 3.490537 16 C 3.767415 4.459635 3.402127 3.901976 2.910425 17 O 3.716590 4.113801 3.315512 3.454079 3.326507 18 C 2.908456 3.660171 3.045416 3.857863 2.718220 19 C 2.828343 2.956573 2.887627 3.070052 3.404565 20 C 2.151737 2.550405 2.698175 3.362645 3.053712 21 H 3.604305 4.394100 3.885694 4.805922 3.378207 22 O 3.371552 3.111430 3.461886 3.300257 4.272015 23 H 2.392940 2.479609 3.373276 4.043014 3.904741 6 7 8 9 10 6 H 0.000000 7 C 2.172073 0.000000 8 H 2.507019 1.102205 0.000000 9 C 3.990778 2.521785 3.511970 0.000000 10 C 3.475100 1.492043 2.213065 1.522794 0.000000 11 H 4.507720 3.262804 4.222028 1.126020 2.169100 12 H 4.934072 3.292136 4.170140 1.122285 2.180394 13 H 4.313605 2.154867 2.495210 2.178919 1.122217 14 H 3.813616 2.120244 2.603834 2.169274 1.126212 15 O 3.359636 3.391173 3.129156 5.308602 4.636472 16 C 3.117957 2.846822 2.971739 4.320225 3.907667 17 O 3.485819 3.728038 4.121422 4.681290 4.688803 18 C 3.398065 2.178248 2.573993 3.092358 2.739223 19 C 3.917764 3.777718 4.466976 3.899009 4.329778 20 C 3.877851 2.925633 3.674842 2.723510 3.106336 21 H 4.064520 2.402684 2.492909 3.335847 2.666223 22 O 4.716003 4.847153 5.607183 4.627288 5.314447 23 H 4.832251 3.632826 4.418068 2.666896 3.367506 11 12 13 14 15 11 H 0.000000 12 H 1.801678 0.000000 13 H 2.897005 2.292837 0.000000 14 H 2.257214 2.906260 1.800700 0.000000 15 O 6.301474 5.689128 4.734730 5.454843 0.000000 16 C 5.354914 4.634256 4.057986 4.858783 1.220542 17 O 5.657962 4.977954 5.000742 5.662717 2.234479 18 C 4.192186 3.247200 2.740685 3.809288 2.503304 19 C 4.845276 4.041732 4.666282 5.356727 3.405870 20 C 3.788892 2.712315 3.283967 4.201462 3.538929 21 H 4.409308 3.320228 2.242043 3.673094 2.927211 22 O 5.435987 4.725076 5.720784 6.295224 4.438604 23 H 3.662095 2.229367 3.374887 4.436692 4.534750 16 17 18 19 20 16 C 0.000000 17 O 1.409622 0.000000 18 C 1.488478 2.360323 0.000000 19 C 2.278805 1.407824 2.330215 0.000000 20 C 2.330280 2.361046 1.409171 1.490671 0.000000 21 H 2.247847 3.345304 1.092342 3.353151 2.239546 22 O 3.407202 2.234625 3.538601 1.220588 2.503936 23 H 3.347975 3.341653 2.237338 2.249129 1.093822 21 22 23 21 H 0.000000 22 O 4.540595 0.000000 23 H 2.707934 2.928254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298133 -1.357841 0.286360 2 1 0 -1.145580 -2.444785 0.179773 3 6 0 -0.844876 -0.703859 1.429904 4 1 0 -0.342875 -1.262659 2.234462 5 6 0 -0.856788 0.690902 1.443998 6 1 0 -0.376680 1.244746 2.264444 7 6 0 -1.315486 1.354329 0.308801 8 1 0 -1.165516 2.441588 0.207638 9 6 0 -2.397964 -0.763245 -0.529960 10 6 0 -2.411233 0.759368 -0.510682 11 1 0 -3.371369 -1.144218 -0.111315 12 1 0 -2.337815 -1.135415 -1.587030 13 1 0 -2.371243 1.157011 -1.559325 14 1 0 -3.386994 1.112619 -0.073122 15 8 0 1.952052 2.223848 0.049602 16 6 0 1.468589 1.143043 -0.246790 17 8 0 2.158759 0.005360 0.218373 18 6 0 0.278566 0.704094 -1.025723 19 6 0 1.472236 -1.135743 -0.238286 20 6 0 0.279987 -0.705073 -1.022610 21 1 0 -0.150022 1.353629 -1.792290 22 8 0 1.955231 -2.214727 0.065598 23 1 0 -0.129639 -1.354211 -1.801887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579252 0.8552315 0.6495123 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4046929920 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514384905779E-01 A.U. after 14 cycles Convg = 0.5045D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001456368 -0.000176272 0.000201087 2 1 -0.000198043 0.000029695 -0.000159621 3 6 -0.000023387 0.000781178 0.002712970 4 1 -0.000005573 0.000134139 0.000188212 5 6 -0.000907873 -0.000172698 -0.002482337 6 1 0.000431056 -0.000491840 -0.000107664 7 6 -0.001178543 -0.000312162 -0.000042043 8 1 -0.000126586 0.000049087 0.000031265 9 6 0.002171015 0.000458004 0.000555401 10 6 0.001347199 -0.000349115 -0.000265683 11 1 -0.000106651 -0.000093374 0.000070647 12 1 0.000104035 0.000050867 -0.000139310 13 1 0.000251095 -0.000153285 -0.000000828 14 1 -0.000002050 -0.000033923 -0.000097216 15 8 -0.000052485 0.000019953 -0.000057981 16 6 0.000072077 0.000364482 0.000145243 17 8 0.000079805 -0.000051624 -0.000283454 18 6 0.000179767 0.000742556 0.000821615 19 6 -0.000421667 0.000100527 0.000113228 20 6 0.000109937 -0.000958300 -0.001118296 21 1 -0.000365708 -0.000148603 0.000401645 22 8 0.000007082 -0.000006408 0.000027177 23 1 0.000091866 0.000217116 -0.000514058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712970 RMS 0.000672146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002804507 RMS 0.000325307 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 17 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05392 -0.00124 0.00259 0.00788 0.00953 Eigenvalues --- 0.01173 0.01450 0.01579 0.01641 0.01877 Eigenvalues --- 0.02100 0.02451 0.02540 0.02649 0.02892 Eigenvalues --- 0.03463 0.03535 0.03859 0.03933 0.04484 Eigenvalues --- 0.05010 0.05466 0.05671 0.05798 0.06373 Eigenvalues --- 0.06685 0.07168 0.07305 0.07678 0.07736 Eigenvalues --- 0.09059 0.10944 0.11172 0.12194 0.13623 Eigenvalues --- 0.14342 0.16152 0.16803 0.17894 0.22890 Eigenvalues --- 0.26198 0.28755 0.30746 0.31084 0.31364 Eigenvalues --- 0.31482 0.34423 0.34617 0.35057 0.35574 Eigenvalues --- 0.37137 0.37429 0.38281 0.38918 0.39544 Eigenvalues --- 0.40107 0.42524 0.52888 0.60595 0.66422 Eigenvalues --- 0.73787 1.19135 1.20401 Eigenvectors required to have negative eigenvalues: R13 R4 D22 D4 D10 1 -0.20917 -0.20591 0.19484 -0.18802 0.18484 D83 A5 D39 A17 A14 1 -0.18418 0.17798 -0.17412 0.17396 -0.16983 RFO step: Lambda0=9.963778511D-06 Lambda=-1.23973766D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.05246965 RMS(Int)= 0.00159719 Iteration 2 RMS(Cart)= 0.00192576 RMS(Int)= 0.00065673 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00065673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08391 -0.00017 0.00000 -0.00062 -0.00062 2.08329 R2 2.63265 0.00007 0.00000 -0.00526 -0.00506 2.62758 R3 2.82168 -0.00168 0.00000 0.00497 0.00528 2.82696 R4 4.52200 0.00021 0.00000 0.07466 0.07515 4.59715 R5 2.08005 0.00012 0.00000 0.00065 0.00065 2.08070 R6 2.63595 0.00280 0.00000 -0.00887 -0.00878 2.62717 R7 2.07902 0.00037 0.00000 -0.00542 -0.00562 2.07340 R8 2.63155 -0.00002 0.00000 0.00121 0.00114 2.63269 R9 5.13669 -0.00012 0.00000 -0.08100 -0.08205 5.05464 R10 5.89208 -0.00021 0.00000 -0.20486 -0.20427 5.68781 R11 2.08287 -0.00004 0.00000 0.00102 0.00102 2.08388 R12 2.81955 -0.00148 0.00000 0.00265 0.00248 2.82203 R13 4.54042 -0.00016 0.00000 -0.05112 -0.05073 4.48969 R14 2.87766 0.00000 0.00000 -0.00103 -0.00179 2.87587 R15 2.12787 -0.00002 0.00000 0.00059 0.00059 2.12846 R16 2.12081 -0.00015 0.00000 -0.00051 -0.00051 2.12030 R17 5.03970 -0.00008 0.00000 -0.04890 -0.04957 4.99013 R18 2.12068 -0.00004 0.00000 -0.00065 -0.00065 2.12004 R19 2.12823 0.00000 0.00000 -0.00073 -0.00073 2.12751 R20 5.03843 -0.00021 0.00000 0.05180 0.05170 5.09013 R21 2.30649 0.00003 0.00000 -0.00013 -0.00013 2.30636 R22 2.66380 -0.00019 0.00000 -0.00193 -0.00164 2.66216 R23 2.81281 -0.00006 0.00000 0.00512 0.00493 2.81775 R24 2.66040 0.00016 0.00000 0.00221 0.00257 2.66297 R25 2.66295 -0.00097 0.00000 0.00478 0.00506 2.66800 R26 2.06423 0.00000 0.00000 -0.00019 0.00031 2.06454 R27 2.81696 -0.00025 0.00000 -0.00486 -0.00492 2.81204 R28 2.30658 0.00003 0.00000 0.00000 0.00000 2.30658 R29 2.06702 -0.00032 0.00000 0.00367 0.00396 2.07098 A1 2.09097 0.00014 0.00000 0.00051 0.00031 2.09128 A2 2.02813 0.00014 0.00000 0.00751 0.00737 2.03550 A3 1.41982 0.00031 0.00000 0.02978 0.03035 1.45017 A4 2.09609 -0.00031 0.00000 0.00050 0.00063 2.09672 A5 2.16125 -0.00035 0.00000 -0.00291 -0.00427 2.15698 A6 2.10604 0.00015 0.00000 -0.00077 -0.00077 2.10527 A7 2.06565 -0.00058 0.00000 0.00529 0.00510 2.07075 A8 2.09918 0.00041 0.00000 -0.00322 -0.00313 2.09604 A9 2.10271 0.00006 0.00000 -0.00156 -0.00135 2.10136 A10 2.06116 0.00001 0.00000 -0.00059 -0.00147 2.05969 A11 1.56290 0.00008 0.00000 0.02368 0.02368 1.58658 A12 2.10812 -0.00007 0.00000 0.00243 0.00300 2.11112 A13 2.08616 -0.00015 0.00000 -0.03432 -0.03396 2.05220 A14 0.92053 0.00002 0.00000 0.00817 0.00738 0.92791 A15 2.09434 0.00020 0.00000 -0.00760 -0.00765 2.08669 A16 2.09401 -0.00040 0.00000 0.01506 0.01527 2.10928 A17 2.15669 -0.00001 0.00000 -0.01785 -0.01927 2.13743 A18 2.02959 0.00016 0.00000 -0.00688 -0.00696 2.02262 A19 1.42430 -0.00007 0.00000 -0.02332 -0.02307 1.40123 A20 1.97976 0.00071 0.00000 -0.00487 -0.00533 1.97443 A21 1.87418 -0.00036 0.00000 -0.00148 -0.00247 1.87171 A22 1.92134 -0.00015 0.00000 0.00347 0.00322 1.92455 A23 1.90292 0.00015 0.00000 -0.00328 -0.00219 1.90073 A24 1.92194 -0.00045 0.00000 0.00859 0.00861 1.93055 A25 1.80803 -0.00038 0.00000 -0.06270 -0.06438 1.74365 A26 1.85909 0.00008 0.00000 -0.00272 -0.00209 1.85700 A27 2.56370 0.00019 0.00000 0.06260 0.06294 2.62664 A28 0.96638 0.00001 0.00000 0.00315 0.00584 0.97221 A29 1.98151 0.00036 0.00000 0.00434 0.00365 1.98516 A30 1.92385 -0.00018 0.00000 -0.00700 -0.00730 1.91655 A31 1.87321 -0.00018 0.00000 0.00206 0.00179 1.87500 A32 1.92000 -0.00014 0.00000 0.00047 0.00074 1.92075 A33 1.90296 0.00005 0.00000 -0.00283 -0.00205 1.90092 A34 1.78174 0.00002 0.00000 0.06774 0.06635 1.84809 A35 1.85749 0.00008 0.00000 0.00298 0.00325 1.86074 A36 0.97838 -0.00017 0.00000 -0.01392 -0.01180 0.96658 A37 2.58991 -0.00009 0.00000 -0.06260 -0.06208 2.52784 A38 2.02707 0.00007 0.00000 0.00049 0.00069 2.02776 A39 2.35307 -0.00010 0.00000 -0.00155 -0.00135 2.35172 A40 1.90299 0.00002 0.00000 0.00114 0.00071 1.90370 A41 1.88428 -0.00024 0.00000 0.00089 0.00100 1.88528 A42 1.43023 0.00003 0.00000 -0.02515 -0.02528 1.40495 A43 1.56436 0.00020 0.00000 0.02862 0.02835 1.59270 A44 2.06760 -0.00005 0.00000 0.00200 0.00104 2.06863 A45 1.86809 0.00008 0.00000 -0.00468 -0.00465 1.86344 A46 2.10084 0.00001 0.00000 -0.01420 -0.01385 2.08698 A47 2.21002 -0.00016 0.00000 0.01262 0.01239 2.22241 A48 1.90342 -0.00003 0.00000 -0.00075 -0.00101 1.90241 A49 2.02950 0.00002 0.00000 -0.00126 -0.00113 2.02837 A50 2.35023 0.00001 0.00000 0.00198 0.00210 2.35233 A51 1.86594 0.00016 0.00000 0.00351 0.00319 1.86913 A52 2.20372 -0.00024 0.00000 -0.00292 -0.00364 2.20008 A53 2.09776 0.00009 0.00000 0.01017 0.01101 2.10877 A54 1.13384 0.00005 0.00000 -0.00144 -0.00296 1.13088 A55 1.43326 -0.00023 0.00000 -0.03380 -0.03537 1.39789 A56 1.11748 0.00049 0.00000 0.00178 0.00073 1.11821 A57 1.41743 -0.00002 0.00000 0.03081 0.02965 1.44708 D1 -0.00962 0.00004 0.00000 -0.04285 -0.04280 -0.05242 D2 2.96445 -0.00005 0.00000 -0.03437 -0.03479 2.92966 D3 2.72965 -0.00003 0.00000 -0.01708 -0.01686 2.71279 D4 -0.57947 -0.00011 0.00000 -0.00860 -0.00885 -0.58832 D5 -1.75657 -0.00026 0.00000 -0.08269 -0.08246 -1.83903 D6 1.21751 -0.00034 0.00000 -0.07421 -0.07445 1.14305 D7 -2.97898 0.00029 0.00000 0.04782 0.04824 -2.93074 D8 1.20049 -0.00008 0.00000 0.05597 0.05593 1.25642 D9 -0.81666 0.00010 0.00000 0.05820 0.05811 -0.75855 D10 0.55098 0.00035 0.00000 0.02445 0.02462 0.57560 D11 -1.55273 -0.00002 0.00000 0.03259 0.03230 -1.52042 D12 2.71331 0.00016 0.00000 0.03482 0.03448 2.74779 D13 -2.21834 -0.00049 0.00000 0.07079 0.07043 -2.14791 D14 -0.12018 -0.00018 0.00000 0.09125 0.09090 -0.02928 D15 -2.98845 0.00014 0.00000 0.01502 0.01572 -2.97273 D16 -0.00590 0.00011 0.00000 0.01726 0.01731 0.01142 D17 -0.81452 0.00004 0.00000 -0.01088 -0.00966 -0.82417 D18 -0.01370 0.00003 0.00000 0.02370 0.02391 0.01021 D19 2.96885 0.00001 0.00000 0.02595 0.02551 2.99436 D20 2.16024 -0.00007 0.00000 -0.00220 -0.00146 2.15877 D21 -2.94188 -0.00014 0.00000 -0.04336 -0.04302 -2.98490 D22 0.59386 -0.00008 0.00000 -0.04350 -0.04335 0.55051 D23 -1.18927 -0.00008 0.00000 -0.09446 -0.09358 -1.28285 D24 0.04016 -0.00015 0.00000 -0.04149 -0.04183 -0.00167 D25 -2.70728 -0.00009 0.00000 -0.04163 -0.04217 -2.74945 D26 1.79276 -0.00009 0.00000 -0.09258 -0.09239 1.70037 D27 -1.80156 -0.00001 0.00000 0.00203 0.00185 -1.79971 D28 1.73419 0.00006 0.00000 0.00189 0.00151 1.73570 D29 -0.04895 0.00005 0.00000 -0.04906 -0.04871 -0.09766 D30 -1.87041 -0.00016 0.00000 0.04504 0.04558 -1.82483 D31 0.00170 -0.00011 0.00000 0.03729 0.03735 0.03905 D32 2.31364 -0.00019 0.00000 0.07475 0.07487 2.38851 D33 0.31720 -0.00010 0.00000 0.04601 0.04654 0.36374 D34 2.18931 -0.00004 0.00000 0.03825 0.03831 2.22762 D35 -1.78194 -0.00012 0.00000 0.07571 0.07583 -1.70611 D36 2.20133 -0.00009 0.00000 0.07317 0.07358 2.27491 D37 -2.20975 -0.00004 0.00000 0.06542 0.06535 -2.14440 D38 0.10219 -0.00011 0.00000 0.10288 0.10287 0.20506 D39 -0.57052 -0.00016 0.00000 0.05925 0.05905 -0.51146 D40 -2.73352 -0.00010 0.00000 0.06084 0.06103 -2.67248 D41 1.53365 0.00000 0.00000 0.05981 0.06000 1.59365 D42 2.95110 -0.00011 0.00000 0.05951 0.05912 3.01022 D43 0.78810 -0.00005 0.00000 0.06110 0.06110 0.84920 D44 -1.22792 0.00005 0.00000 0.06007 0.06006 -1.16785 D45 0.10717 -0.00012 0.00000 0.10679 0.10561 0.21278 D46 2.21153 0.00009 0.00000 0.07764 0.07758 2.28910 D47 0.00971 0.00000 0.00000 -0.04784 -0.04771 -0.03800 D48 2.17480 -0.00008 0.00000 -0.05349 -0.05406 2.12074 D49 -2.07758 -0.00004 0.00000 -0.05127 -0.05091 -2.12849 D50 1.16229 0.00010 0.00000 -0.05871 -0.05974 1.10255 D51 2.09709 0.00010 0.00000 -0.05512 -0.05573 2.04136 D52 -2.02101 0.00002 0.00000 -0.06077 -0.06208 -2.08309 D53 0.00980 0.00007 0.00000 -0.05855 -0.05893 -0.04913 D54 -3.03352 0.00020 0.00000 -0.06599 -0.06776 -3.10128 D55 -2.15228 0.00002 0.00000 -0.05543 -0.05464 -2.20692 D56 0.01280 -0.00006 0.00000 -0.06108 -0.06099 -0.04818 D57 2.04361 -0.00001 0.00000 -0.05886 -0.05784 1.98577 D58 -0.99971 0.00012 0.00000 -0.06630 -0.06666 -1.06637 D59 -1.14491 -0.00010 0.00000 -0.06920 -0.06814 -1.21305 D60 1.02018 -0.00018 0.00000 -0.07485 -0.07449 0.94569 D61 3.05098 -0.00014 0.00000 -0.07263 -0.07134 2.97964 D62 0.00767 0.00000 0.00000 -0.08006 -0.08016 -0.07250 D63 0.94424 0.00028 0.00000 0.07175 0.07083 1.01508 D64 -2.37170 -0.00012 0.00000 0.03004 0.02722 -2.34449 D65 2.78126 -0.00003 0.00000 0.12315 0.12348 2.90474 D66 -0.95385 -0.00017 0.00000 0.07981 0.08044 -0.87340 D67 -2.80600 0.00002 0.00000 0.12291 0.12286 -2.68314 D68 2.36565 0.00005 0.00000 0.04814 0.04979 2.41545 D69 -3.12304 0.00009 0.00000 -0.02348 -0.02372 3.13643 D70 0.00988 0.00003 0.00000 -0.01575 -0.01593 -0.00604 D71 -1.63900 0.00011 0.00000 0.06808 0.06808 -1.57093 D72 3.12356 -0.00009 0.00000 0.04497 0.04514 -3.11449 D73 0.42676 0.00007 0.00000 0.05338 0.05303 0.47979 D74 1.51356 0.00019 0.00000 0.05828 0.05821 1.57177 D75 -0.00707 -0.00002 0.00000 0.03517 0.03528 0.02821 D76 -2.70386 0.00015 0.00000 0.04358 0.04317 -2.66070 D77 -0.00893 -0.00004 0.00000 -0.00861 -0.00857 -0.01750 D78 3.12459 -0.00003 0.00000 -0.01166 -0.01154 3.11304 D79 -1.42022 -0.00009 0.00000 -0.02176 -0.02153 -1.44175 D80 2.22683 -0.00017 0.00000 -0.04683 -0.04693 2.17990 D81 0.00152 0.00000 0.00000 -0.03896 -0.03910 -0.03758 D82 -2.63462 -0.00008 0.00000 -0.06402 -0.06450 -2.69912 D83 2.66223 -0.00012 0.00000 -0.05739 -0.05707 2.60516 D84 0.02609 -0.00019 0.00000 -0.08246 -0.08247 -0.05638 D85 -0.05196 0.00006 0.00000 -0.05314 -0.05386 -0.10582 D86 -0.58353 0.00025 0.00000 -0.07173 -0.07115 -0.65469 D87 -1.75613 0.00004 0.00000 -0.01246 -0.01302 -1.76914 D88 -2.28770 0.00023 0.00000 -0.03105 -0.03031 -2.31801 D89 1.92368 0.00017 0.00000 0.00453 0.00349 1.92717 D90 1.39211 0.00036 0.00000 -0.01406 -0.01381 1.37830 D91 0.00451 0.00003 0.00000 0.03073 0.03085 0.03535 D92 2.67744 -0.00002 0.00000 0.04958 0.04972 2.72716 D93 -3.12691 0.00002 0.00000 0.03460 0.03463 -3.09228 D94 -0.45398 -0.00003 0.00000 0.05345 0.05351 -0.40047 D95 -1.94062 -0.00008 0.00000 0.00406 0.00526 -1.93536 D96 -1.40560 -0.00026 0.00000 -0.01141 -0.01142 -1.41703 D97 1.76664 -0.00016 0.00000 -0.02162 -0.02053 1.74611 D98 2.30166 -0.00034 0.00000 -0.03709 -0.03722 2.26445 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.239063 0.001800 NO RMS Displacement 0.052452 0.001200 NO Predicted change in Energy=-3.183853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064500 0.015884 -0.044991 2 1 0 0.134591 -0.165911 1.040084 3 6 0 1.161583 0.521295 -0.733715 4 1 0 2.085589 0.788697 -0.197949 5 6 0 1.142235 0.502699 -2.123692 6 1 0 2.047382 0.744265 -2.694829 7 6 0 0.012142 -0.011696 -2.755498 8 1 0 0.026350 -0.177251 -3.845652 9 6 0 -1.311724 0.163850 -0.612451 10 6 0 -1.339173 0.118772 -2.133379 11 1 0 -1.708769 1.160593 -0.269694 12 1 0 -1.995493 -0.614560 -0.181806 13 1 0 -2.000408 -0.717991 -2.481514 14 1 0 -1.797090 1.072421 -2.518545 15 8 0 2.356681 -2.292638 -3.560960 16 6 0 1.749482 -2.244690 -2.503336 17 8 0 2.520035 -2.412783 -1.336042 18 6 0 0.322519 -2.043398 -2.120451 19 6 0 1.656210 -2.320675 -0.226485 20 6 0 0.273401 -2.058279 -0.709537 21 1 0 -0.468571 -2.337659 -2.814103 22 8 0 2.168637 -2.476897 0.870261 23 1 0 -0.595426 -2.325023 -0.097151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102429 0.000000 3 C 1.390457 2.161788 0.000000 4 H 2.169201 2.500079 1.101061 0.000000 5 C 2.391548 3.387015 1.390237 2.163377 0.000000 6 H 3.388805 4.293805 2.163405 2.497567 1.097197 7 C 2.711153 3.800687 2.385981 3.388343 1.393159 8 H 3.805756 4.886948 3.385391 4.298750 2.161637 9 C 1.495961 2.220685 2.501943 3.479077 2.901824 10 C 2.518383 3.510541 2.893936 3.990449 2.510952 11 H 2.122577 2.621662 2.977069 3.813214 3.463865 12 H 2.158646 2.496309 3.400279 4.315625 3.855454 13 H 3.277052 4.155078 3.819532 4.917331 3.390328 14 H 3.271125 4.234230 3.499015 4.532202 3.019954 15 O 4.790137 5.534461 4.164108 4.569241 3.369647 16 C 3.740698 4.414184 3.335844 3.824815 2.839194 17 O 3.687126 4.047809 3.288922 3.425416 3.319452 18 C 2.935089 3.680931 3.033927 3.850349 2.674799 19 C 2.833018 2.926180 2.928947 3.139009 3.440205 20 C 2.188016 2.580988 2.728306 3.413359 3.051773 21 H 3.673053 4.464869 3.893461 4.810624 3.337514 22 O 3.388072 3.083316 3.546273 3.436870 4.346866 23 H 2.432709 2.547154 3.404970 4.110141 3.888747 6 7 8 9 10 6 H 0.000000 7 C 2.171948 0.000000 8 H 2.501630 1.102744 0.000000 9 C 3.994593 2.525092 3.515733 0.000000 10 C 3.489300 1.493354 2.210013 1.521844 0.000000 11 H 4.490353 3.242687 4.193797 1.126332 2.166867 12 H 4.950406 3.319328 4.207476 1.122015 2.185674 13 H 4.309095 2.150413 2.502203 2.178377 1.121875 14 H 3.862476 2.122446 2.578337 2.166628 1.125827 15 O 3.173110 3.368727 3.160119 5.308977 4.638127 16 C 3.009861 2.840457 3.007541 4.329837 3.906739 17 O 3.469389 3.750947 4.184998 4.673864 4.683803 18 C 3.328081 2.151146 2.558620 3.133170 2.726970 19 C 3.954693 3.798717 4.510996 3.889790 4.308070 20 C 3.865572 2.905635 3.665313 2.731283 3.060601 21 H 3.980264 2.375842 2.444668 3.437402 2.693583 22 O 4.806292 4.886083 5.667239 4.613555 5.297554 23 H 4.811745 3.575952 4.364721 2.640664 3.266730 11 12 13 14 15 11 H 0.000000 12 H 1.800306 0.000000 13 H 2.916553 2.302039 0.000000 14 H 2.252311 2.888878 1.802300 0.000000 15 O 6.267784 5.759865 4.756988 5.446472 0.000000 16 C 5.342715 4.698049 4.048822 4.856092 1.220475 17 O 5.638165 4.995585 4.961737 5.672965 2.234140 18 C 4.221017 3.342619 2.698715 3.789399 2.504995 19 C 4.841919 4.030851 4.585260 5.356484 3.407370 20 C 3.805732 2.740567 3.179070 4.166621 3.539152 21 H 4.499986 3.497078 2.253989 3.671644 2.922648 22 O 5.437380 4.681359 5.631082 6.309410 4.439035 23 H 3.663171 2.212021 3.200268 4.341633 4.551259 16 17 18 19 20 16 C 0.000000 17 O 1.408752 0.000000 18 C 1.491088 2.362376 0.000000 19 C 2.280027 1.409183 2.332964 0.000000 20 C 2.330510 2.359141 1.411847 1.488069 0.000000 21 H 2.241646 3.334978 1.092505 3.348246 2.248950 22 O 3.407457 2.235031 3.541247 1.220589 2.502582 23 H 3.360770 3.353901 2.239571 2.255352 1.095915 21 22 23 21 H 0.000000 22 O 4.533078 0.000000 23 H 2.719942 2.932405 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267630 -1.346598 0.405995 2 1 0 -1.069205 -2.430673 0.378459 3 6 0 -0.819160 -0.588659 1.481994 4 1 0 -0.309792 -1.068182 2.332252 5 6 0 -0.851099 0.797474 1.380141 6 1 0 -0.362228 1.421334 2.138853 7 6 0 -1.346549 1.355858 0.203864 8 1 0 -1.247662 2.440777 0.032934 9 6 0 -2.391571 -0.848887 -0.446613 10 6 0 -2.414367 0.666887 -0.580476 11 1 0 -3.351566 -1.187103 0.035716 12 1 0 -2.356895 -1.334229 -1.457631 13 1 0 -2.340567 0.958732 -1.661208 14 1 0 -3.405760 1.051075 -0.210305 15 8 0 1.904967 2.226516 0.070004 16 6 0 1.449371 1.139908 -0.248232 17 8 0 2.155000 0.010984 0.212422 18 6 0 0.272733 0.687547 -1.044621 19 6 0 1.482030 -1.139882 -0.244104 20 6 0 0.277517 -0.723927 -1.012532 21 1 0 -0.124204 1.331019 -1.833261 22 8 0 1.988400 -2.211675 0.046905 23 1 0 -0.166698 -1.387682 -1.762953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8583695 0.6514617 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6522872872 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509861377966E-01 A.U. after 15 cycles Convg = 0.4426D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004839188 -0.001670910 -0.000168111 2 1 -0.000859138 0.000282164 -0.000263643 3 6 0.001672345 0.000991552 0.009158171 4 1 0.000283968 -0.000644682 0.000447752 5 6 -0.004951581 0.001116880 -0.006409725 6 1 0.001764699 0.000508818 -0.001805210 7 6 -0.000761596 0.000256845 -0.001422086 8 1 -0.000175342 -0.000363857 -0.000018437 9 6 0.005410176 0.000735373 0.001856235 10 6 0.002293905 0.000443919 -0.000749487 11 1 -0.000009924 -0.000134598 0.000353443 12 1 0.000364658 -0.000113984 -0.000724440 13 1 -0.000255062 -0.000180843 -0.000070313 14 1 -0.000133013 -0.000036942 -0.000277346 15 8 -0.000042438 -0.000581950 -0.000285093 16 6 0.000473453 -0.000180430 0.000969699 17 8 0.000064989 -0.000035452 -0.000384169 18 6 0.001532631 -0.000512962 0.004530347 19 6 -0.001114021 0.000898532 -0.000590877 20 6 -0.001627151 -0.001816803 -0.004179147 21 1 -0.001435629 -0.000231668 0.001238945 22 8 0.000043227 0.000287573 0.000031481 23 1 0.002300029 0.000983424 -0.001237987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009158171 RMS 0.002065317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008930587 RMS 0.000982901 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 16 17 18 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05677 0.00105 0.00397 0.00748 0.00900 Eigenvalues --- 0.01199 0.01434 0.01566 0.01650 0.01866 Eigenvalues --- 0.02109 0.02367 0.02527 0.02646 0.02901 Eigenvalues --- 0.03456 0.03561 0.03866 0.03961 0.04473 Eigenvalues --- 0.05012 0.05471 0.05689 0.05827 0.06364 Eigenvalues --- 0.06656 0.07209 0.07307 0.07741 0.07863 Eigenvalues --- 0.09040 0.11015 0.11189 0.12193 0.13694 Eigenvalues --- 0.14357 0.16126 0.16822 0.17885 0.23003 Eigenvalues --- 0.26272 0.28936 0.30801 0.31151 0.31387 Eigenvalues --- 0.31516 0.34530 0.34688 0.35107 0.35654 Eigenvalues --- 0.37163 0.37458 0.38419 0.39213 0.39612 Eigenvalues --- 0.40160 0.42623 0.52925 0.60770 0.66517 Eigenvalues --- 0.73833 1.19136 1.20404 Eigenvectors required to have negative eigenvalues: R4 D22 D4 D10 R13 1 -0.21053 0.19435 -0.19246 0.19175 -0.19114 A5 A17 D83 D39 A14 1 0.18123 0.17419 -0.17176 -0.17027 -0.16964 RFO step: Lambda0=1.402354402D-04 Lambda=-1.02949588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02756504 RMS(Int)= 0.00045114 Iteration 2 RMS(Cart)= 0.00051683 RMS(Int)= 0.00021234 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08329 -0.00036 0.00000 -0.00015 -0.00015 2.08314 R2 2.62758 0.00046 0.00000 0.00552 0.00573 2.63332 R3 2.82696 -0.00441 0.00000 -0.01071 -0.01045 2.81650 R4 4.59715 -0.00075 0.00000 -0.05364 -0.05348 4.54367 R5 2.08070 0.00030 0.00000 -0.00094 -0.00094 2.07976 R6 2.62717 0.00893 0.00000 0.01471 0.01472 2.64189 R7 2.07340 0.00226 0.00000 0.00807 0.00804 2.08144 R8 2.63269 -0.00049 0.00000 0.00023 0.00018 2.63287 R9 5.05464 0.00008 0.00000 0.04093 0.04055 5.09519 R10 5.68781 0.00073 0.00000 0.10664 0.10674 5.79455 R11 2.08388 0.00007 0.00000 -0.00037 -0.00037 2.08351 R12 2.82203 -0.00250 0.00000 -0.00417 -0.00425 2.81778 R13 4.48969 0.00049 0.00000 0.02706 0.02705 4.51674 R14 2.87587 0.00039 0.00000 0.00281 0.00259 2.87846 R15 2.12846 -0.00001 0.00000 -0.00016 -0.00016 2.12830 R16 2.12030 -0.00042 0.00000 0.00058 0.00058 2.12088 R17 4.99013 -0.00023 0.00000 0.02457 0.02425 5.01438 R18 2.12004 0.00031 0.00000 0.00128 0.00128 2.12132 R19 2.12751 0.00012 0.00000 0.00032 0.00032 2.12783 R20 5.09013 0.00024 0.00000 -0.03494 -0.03468 5.05545 R21 2.30636 0.00025 0.00000 0.00018 0.00018 2.30654 R22 2.66216 -0.00084 0.00000 -0.00022 -0.00014 2.66202 R23 2.81775 0.00034 0.00000 -0.00241 -0.00246 2.81528 R24 2.66297 -0.00021 0.00000 -0.00029 -0.00019 2.66278 R25 2.66800 -0.00409 0.00000 -0.00678 -0.00670 2.66131 R26 2.06454 0.00033 0.00000 -0.00036 -0.00023 2.06431 R27 2.81204 -0.00096 0.00000 0.00083 0.00081 2.81285 R28 2.30658 0.00001 0.00000 0.00003 0.00003 2.30661 R29 2.07098 -0.00167 0.00000 -0.00650 -0.00649 2.06449 A1 2.09128 0.00040 0.00000 0.00368 0.00353 2.09481 A2 2.03550 0.00010 0.00000 -0.00527 -0.00535 2.03015 A3 1.45017 0.00047 0.00000 -0.01541 -0.01515 1.43502 A4 2.09672 -0.00058 0.00000 -0.00611 -0.00611 2.09062 A5 2.15698 -0.00106 0.00000 0.00568 0.00532 2.16230 A6 2.10527 0.00049 0.00000 0.00303 0.00299 2.10826 A7 2.07075 -0.00181 0.00000 -0.00878 -0.00878 2.06197 A8 2.09604 0.00128 0.00000 0.00461 0.00460 2.10065 A9 2.10136 0.00052 0.00000 0.00085 0.00093 2.10229 A10 2.05969 0.00000 0.00000 0.00467 0.00421 2.06390 A11 1.58658 -0.00059 0.00000 -0.01214 -0.01206 1.57452 A12 2.11112 -0.00058 0.00000 -0.00774 -0.00750 2.10361 A13 2.05220 -0.00044 0.00000 0.01090 0.01099 2.06318 A14 0.92791 0.00053 0.00000 -0.00889 -0.00917 0.91875 A15 2.08669 0.00052 0.00000 0.00696 0.00686 2.09355 A16 2.10928 -0.00094 0.00000 -0.01320 -0.01309 2.09619 A17 2.13743 -0.00038 0.00000 0.01731 0.01668 2.15411 A18 2.02262 0.00040 0.00000 0.00437 0.00436 2.02698 A19 1.40123 0.00024 0.00000 0.01265 0.01268 1.41391 A20 1.97443 0.00211 0.00000 0.00759 0.00740 1.98183 A21 1.87171 -0.00084 0.00000 0.00229 0.00196 1.87367 A22 1.92455 -0.00059 0.00000 -0.00130 -0.00124 1.92331 A23 1.90073 0.00033 0.00000 0.00315 0.00344 1.90417 A24 1.93055 -0.00140 0.00000 -0.01239 -0.01247 1.91808 A25 1.74365 -0.00075 0.00000 0.02386 0.02343 1.76708 A26 1.85700 0.00031 0.00000 0.00086 0.00107 1.85808 A27 2.62664 0.00034 0.00000 -0.02445 -0.02444 2.60220 A28 0.97221 0.00012 0.00000 0.00441 0.00510 0.97731 A29 1.98516 0.00062 0.00000 -0.00323 -0.00333 1.98183 A30 1.91655 -0.00012 0.00000 0.00387 0.00386 1.92041 A31 1.87500 -0.00039 0.00000 0.00194 0.00179 1.87679 A32 1.92075 -0.00061 0.00000 -0.00232 -0.00233 1.91841 A33 1.90092 0.00048 0.00000 0.00277 0.00292 1.90384 A34 1.84809 -0.00073 0.00000 -0.03014 -0.03043 1.81766 A35 1.86074 -0.00001 0.00000 -0.00294 -0.00281 1.85792 A36 0.96658 0.00007 0.00000 -0.00211 -0.00164 0.96494 A37 2.52784 0.00021 0.00000 0.02518 0.02515 2.55298 A38 2.02776 0.00012 0.00000 0.00053 0.00059 2.02835 A39 2.35172 -0.00009 0.00000 -0.00037 -0.00031 2.35141 A40 1.90370 -0.00003 0.00000 -0.00017 -0.00032 1.90338 A41 1.88528 -0.00097 0.00000 -0.00122 -0.00121 1.88407 A42 1.40495 0.00025 0.00000 0.01805 0.01801 1.42295 A43 1.59270 0.00081 0.00000 -0.01349 -0.01351 1.57920 A44 2.06863 -0.00058 0.00000 0.00958 0.00897 2.07760 A45 1.86344 0.00029 0.00000 0.00255 0.00248 1.86592 A46 2.08698 0.00019 0.00000 0.01179 0.01170 2.09869 A47 2.22241 -0.00059 0.00000 -0.01826 -0.01806 2.20435 A48 1.90241 0.00030 0.00000 0.00004 -0.00006 1.90235 A49 2.02837 -0.00014 0.00000 -0.00008 -0.00003 2.02834 A50 2.35233 -0.00016 0.00000 0.00007 0.00011 2.35245 A51 1.86913 0.00042 0.00000 -0.00010 -0.00022 1.86892 A52 2.20008 -0.00059 0.00000 -0.00242 -0.00251 2.19758 A53 2.10877 0.00020 0.00000 0.00005 0.00024 2.10901 A54 1.13088 0.00051 0.00000 -0.00598 -0.00646 1.12442 A55 1.39789 -0.00011 0.00000 0.01566 0.01504 1.41293 A56 1.11821 0.00138 0.00000 0.00348 0.00329 1.12150 A57 1.44708 0.00008 0.00000 -0.01148 -0.01171 1.43537 D1 -0.05242 0.00030 0.00000 0.02918 0.02922 -0.02320 D2 2.92966 0.00012 0.00000 0.02150 0.02141 2.95106 D3 2.71279 0.00009 0.00000 0.00477 0.00483 2.71762 D4 -0.58832 -0.00009 0.00000 -0.00291 -0.00299 -0.59130 D5 -1.83903 0.00010 0.00000 0.04372 0.04382 -1.79521 D6 1.14305 -0.00008 0.00000 0.03604 0.03600 1.17905 D7 -2.93074 0.00083 0.00000 -0.01319 -0.01299 -2.94373 D8 1.25642 -0.00030 0.00000 -0.02325 -0.02317 1.23325 D9 -0.75855 0.00010 0.00000 -0.02487 -0.02489 -0.78344 D10 0.57560 0.00097 0.00000 0.00858 0.00865 0.58425 D11 -1.52042 -0.00016 0.00000 -0.00148 -0.00153 -1.52195 D12 2.74779 0.00024 0.00000 -0.00310 -0.00325 2.74454 D13 -2.14791 -0.00146 0.00000 -0.03695 -0.03709 -2.18500 D14 -0.02928 -0.00092 0.00000 -0.04178 -0.04206 -0.07134 D15 -2.97273 0.00040 0.00000 -0.00020 0.00004 -2.97270 D16 0.01142 -0.00013 0.00000 -0.01666 -0.01667 -0.00525 D17 -0.82417 -0.00036 0.00000 0.00489 0.00532 -0.81885 D18 0.01021 0.00015 0.00000 -0.00798 -0.00789 0.00232 D19 2.99436 -0.00038 0.00000 -0.02443 -0.02459 2.96977 D20 2.15877 -0.00061 0.00000 -0.00289 -0.00260 2.15617 D21 -2.98490 0.00022 0.00000 0.02892 0.02904 -2.95586 D22 0.55051 0.00018 0.00000 0.03336 0.03344 0.58395 D23 -1.28285 0.00066 0.00000 0.06239 0.06275 -1.22011 D24 -0.00167 -0.00021 0.00000 0.01319 0.01312 0.01145 D25 -2.74945 -0.00024 0.00000 0.01763 0.01752 -2.73192 D26 1.70037 0.00024 0.00000 0.04666 0.04683 1.74720 D27 -1.79971 -0.00023 0.00000 -0.00221 -0.00226 -1.80197 D28 1.73570 -0.00026 0.00000 0.00223 0.00214 1.73784 D29 -0.09766 0.00022 0.00000 0.03126 0.03144 -0.06622 D30 -1.82483 0.00006 0.00000 -0.02049 -0.02033 -1.84516 D31 0.03905 0.00021 0.00000 -0.01613 -0.01622 0.02282 D32 2.38851 -0.00023 0.00000 -0.04450 -0.04464 2.34386 D33 0.36374 0.00012 0.00000 -0.02312 -0.02287 0.34087 D34 2.22762 0.00027 0.00000 -0.01876 -0.01877 2.20885 D35 -1.70611 -0.00017 0.00000 -0.04714 -0.04719 -1.75330 D36 2.27491 -0.00021 0.00000 -0.04227 -0.04208 2.23283 D37 -2.14440 -0.00006 0.00000 -0.03791 -0.03798 -2.18238 D38 0.20506 -0.00050 0.00000 -0.06629 -0.06640 0.13866 D39 -0.51146 -0.00064 0.00000 -0.02860 -0.02863 -0.54010 D40 -2.67248 -0.00020 0.00000 -0.02618 -0.02612 -2.69860 D41 1.59365 0.00008 0.00000 -0.02578 -0.02579 1.56786 D42 3.01022 -0.00071 0.00000 -0.02506 -0.02513 2.98510 D43 0.84920 -0.00027 0.00000 -0.02264 -0.02261 0.82659 D44 -1.16785 0.00001 0.00000 -0.02224 -0.02228 -1.19013 D45 0.21278 -0.00049 0.00000 -0.06799 -0.06836 0.14442 D46 2.28910 0.00022 0.00000 -0.04896 -0.04887 2.24024 D47 -0.03800 -0.00010 0.00000 0.00890 0.00891 -0.02909 D48 2.12074 -0.00027 0.00000 0.00983 0.00976 2.13049 D49 -2.12849 -0.00034 0.00000 0.00658 0.00674 -2.12176 D50 1.10255 -0.00009 0.00000 0.01998 0.01967 1.12222 D51 2.04136 0.00040 0.00000 0.01870 0.01848 2.05984 D52 -2.08309 0.00024 0.00000 0.01964 0.01933 -2.06376 D53 -0.04913 0.00016 0.00000 0.01638 0.01631 -0.03283 D54 -3.10128 0.00042 0.00000 0.02978 0.02924 -3.07203 D55 -2.20692 0.00018 0.00000 0.01453 0.01470 -2.19223 D56 -0.04818 0.00001 0.00000 0.01546 0.01555 -0.03264 D57 1.98577 -0.00006 0.00000 0.01221 0.01252 1.99829 D58 -1.06637 0.00019 0.00000 0.02561 0.02546 -1.04091 D59 -1.21305 0.00010 0.00000 0.02768 0.02778 -1.18527 D60 0.94569 -0.00006 0.00000 0.02862 0.02863 0.97432 D61 2.97964 -0.00014 0.00000 0.02536 0.02561 3.00525 D62 -0.07250 0.00011 0.00000 0.03877 0.03854 -0.03396 D63 1.01508 0.00088 0.00000 -0.02679 -0.02702 0.98806 D64 -2.34449 0.00018 0.00000 0.00058 -0.00031 -2.34480 D65 2.90474 -0.00033 0.00000 -0.05775 -0.05746 2.84728 D66 -0.87340 -0.00033 0.00000 -0.04903 -0.04877 -0.92218 D67 -2.68314 -0.00006 0.00000 -0.06525 -0.06540 -2.74854 D68 2.41545 0.00010 0.00000 -0.02170 -0.02117 2.39428 D69 3.13643 0.00041 0.00000 0.02194 0.02189 -3.12487 D70 -0.00604 0.00023 0.00000 0.01410 0.01406 0.00802 D71 -1.57093 0.00025 0.00000 -0.04526 -0.04521 -1.61613 D72 -3.11449 -0.00064 0.00000 -0.03605 -0.03604 3.13266 D73 0.47979 -0.00026 0.00000 -0.02296 -0.02307 0.45672 D74 1.57177 0.00048 0.00000 -0.03535 -0.03531 1.53646 D75 0.02821 -0.00040 0.00000 -0.02614 -0.02614 0.00207 D76 -2.66070 -0.00003 0.00000 -0.01305 -0.01317 -2.67387 D77 -0.01750 0.00006 0.00000 0.00279 0.00279 -0.01471 D78 3.11304 -0.00002 0.00000 0.00494 0.00494 3.11798 D79 -1.44175 -0.00008 0.00000 0.01215 0.01223 -1.42952 D80 2.17990 -0.00024 0.00000 0.01724 0.01724 2.19714 D81 -0.03758 0.00042 0.00000 0.02686 0.02686 -0.01072 D82 -2.69912 0.00025 0.00000 0.03196 0.03187 -2.66725 D83 2.60516 0.00030 0.00000 0.02344 0.02359 2.62875 D84 -0.05638 0.00014 0.00000 0.02853 0.02860 -0.02778 D85 -0.10582 0.00027 0.00000 0.03489 0.03477 -0.07105 D86 -0.65469 0.00069 0.00000 0.04445 0.04490 -0.60979 D87 -1.76914 0.00019 0.00000 -0.00151 -0.00175 -1.77089 D88 -2.31801 0.00060 0.00000 0.00805 0.00839 -2.30962 D89 1.92717 0.00034 0.00000 0.00606 0.00573 1.93290 D90 1.37830 0.00075 0.00000 0.01562 0.01586 1.39416 D91 0.03535 -0.00029 0.00000 -0.01931 -0.01929 0.01606 D92 2.72716 -0.00040 0.00000 -0.02490 -0.02490 2.70226 D93 -3.09228 -0.00019 0.00000 -0.02202 -0.02200 -3.11428 D94 -0.40047 -0.00030 0.00000 -0.02760 -0.02761 -0.42808 D95 -1.93536 -0.00067 0.00000 -0.00076 -0.00039 -1.93575 D96 -1.41703 -0.00107 0.00000 0.00668 0.00666 -1.41037 D97 1.74611 -0.00087 0.00000 0.00514 0.00551 1.75162 D98 2.26445 -0.00127 0.00000 0.01258 0.01256 2.27700 Item Value Threshold Converged? Maximum Force 0.008931 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.138294 0.001800 NO RMS Displacement 0.027612 0.001200 NO Predicted change in Energy=-4.964278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047908 -0.001724 -0.040000 2 1 0 0.094712 -0.183564 1.046244 3 6 0 1.153732 0.520846 -0.707751 4 1 0 2.073291 0.777220 -0.160100 5 6 0 1.140865 0.520084 -2.105719 6 1 0 2.050614 0.773687 -2.672492 7 6 0 0.027016 -0.008400 -2.754715 8 1 0 0.056393 -0.185651 -3.842524 9 6 0 -1.313528 0.157084 -0.625360 10 6 0 -1.328028 0.131203 -2.148286 11 1 0 -1.718864 1.145835 -0.269688 12 1 0 -2.002661 -0.632268 -0.223336 13 1 0 -1.998149 -0.693391 -2.510372 14 1 0 -1.772356 1.093394 -2.528592 15 8 0 2.304746 -2.365819 -3.588679 16 6 0 1.726249 -2.271539 -2.518052 17 8 0 2.523885 -2.410875 -1.365343 18 6 0 0.312291 -2.045702 -2.106739 19 6 0 1.684225 -2.295250 -0.239679 20 6 0 0.289421 -2.051308 -0.698633 21 1 0 -0.506539 -2.338204 -2.767999 22 8 0 2.221870 -2.419477 0.849076 23 1 0 -0.562413 -2.327153 -0.072695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102352 0.000000 3 C 1.393491 2.166614 0.000000 4 H 2.173328 2.508615 1.100562 0.000000 5 C 2.394585 3.394765 1.398027 2.172779 0.000000 6 H 3.397368 4.309395 2.174519 2.512497 1.101449 7 C 2.714804 3.805595 2.395757 3.396537 1.393252 8 H 3.806980 4.888919 3.395599 4.307580 2.165788 9 C 1.490428 2.212112 2.495292 3.474417 2.889166 10 C 2.521060 3.511166 2.895876 3.992392 2.499695 11 H 2.119230 2.605386 2.972258 3.811604 3.455521 12 H 2.153145 2.492417 3.395165 4.313240 3.840969 13 H 3.281386 4.158065 3.828598 4.925758 3.389642 14 H 3.271962 4.230368 3.493603 4.527551 2.999060 15 O 4.824457 5.579337 4.237619 4.656975 3.447061 16 C 3.756279 4.441369 3.376741 3.869794 2.881988 17 O 3.700135 4.083815 3.302231 3.437964 3.324368 18 C 2.918759 3.668269 3.041769 3.854791 2.696256 19 C 2.824476 2.939280 2.903603 3.098028 3.421031 20 C 2.166315 2.563391 2.713502 3.387149 3.052361 21 H 3.634354 4.421812 3.895547 4.812746 3.364872 22 O 3.370770 3.092407 3.494299 3.355500 4.305857 23 H 2.404408 2.505755 3.385196 4.073292 3.891157 6 7 8 9 10 6 H 0.000000 7 C 2.171030 0.000000 8 H 2.503243 1.102547 0.000000 9 C 3.986026 2.521625 3.513445 0.000000 10 C 3.478908 1.491103 2.210760 1.523215 0.000000 11 H 4.485636 3.248956 4.205895 1.126246 2.170568 12 H 4.940052 3.304039 4.187803 1.122321 2.177947 13 H 4.309418 2.151792 2.500714 2.178367 1.122552 14 H 3.839013 2.121985 2.589729 2.170136 1.125998 15 O 3.280317 3.382451 3.142079 5.313963 4.637553 16 C 3.066344 2.839929 2.982209 4.326746 3.903652 17 O 3.474774 3.733175 4.144462 4.676294 4.681067 18 C 3.360178 2.156815 2.556995 3.112883 2.726039 19 C 3.933344 3.781723 4.481154 3.892200 4.313250 20 C 3.870209 2.910292 3.663200 2.729800 3.079122 21 H 4.028898 2.390155 2.470825 3.386531 2.675230 22 O 4.756792 4.859834 5.629421 4.616456 5.300181 23 H 4.816853 3.594061 4.379562 2.653497 3.307229 11 12 13 14 15 11 H 0.000000 12 H 1.801206 0.000000 13 H 2.912288 2.287857 0.000000 14 H 2.260146 2.888798 1.801087 0.000000 15 O 6.287834 5.734500 4.740745 5.450936 0.000000 16 C 5.348120 4.675222 4.044966 4.854186 1.220569 17 O 5.643719 4.995722 4.970879 5.664868 2.234563 18 C 4.205503 3.302121 2.707360 3.791785 2.503697 19 C 4.839730 4.044615 4.613229 5.354436 3.406733 20 C 3.799859 2.737375 3.218589 4.181964 3.537346 21 H 4.455314 3.409385 2.235326 3.665443 2.928754 22 O 5.430697 4.710716 5.663376 6.301011 4.438853 23 H 3.665765 2.229269 3.266923 4.381271 4.536986 16 17 18 19 20 16 C 0.000000 17 O 1.408679 0.000000 18 C 1.489784 2.360968 0.000000 19 C 2.278884 1.409084 2.330320 0.000000 20 C 2.328790 2.359369 1.408303 1.488498 0.000000 21 H 2.247723 3.340089 1.092385 3.345698 2.235652 22 O 3.406623 2.234936 3.538792 1.220607 2.503060 23 H 3.349752 3.347116 2.231963 2.253062 1.092479 21 22 23 21 H 0.000000 22 O 4.531452 0.000000 23 H 2.695906 2.934351 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286974 1.353545 0.332292 2 1 0 1.119669 2.440123 0.251444 3 6 0 0.836060 0.660196 1.453792 4 1 0 0.330489 1.187772 2.276773 5 6 0 0.857160 -0.737205 1.417677 6 1 0 0.366610 -1.323593 2.210583 7 6 0 1.321414 -1.360108 0.261125 8 1 0 1.188947 -2.446798 0.130104 9 6 0 2.399161 0.793457 -0.486683 10 6 0 2.405487 -0.728639 -0.544741 11 1 0 3.365063 1.148845 -0.029342 12 1 0 2.365373 1.215223 -1.526191 13 1 0 2.340466 -1.070893 -1.611866 14 1 0 3.388379 -1.108091 -0.147486 15 8 0 -1.944098 -2.218864 0.061258 16 6 0 -1.464799 -1.138010 -0.241755 17 8 0 -2.154896 0.000091 0.219622 18 6 0 -0.277221 -0.701173 -1.028070 19 6 0 -1.469899 1.140867 -0.243978 20 6 0 -0.276504 0.707111 -1.020696 21 1 0 0.130873 -1.343994 -1.811360 22 8 0 -1.958354 2.219954 0.050749 23 1 0 0.155917 1.351707 -1.789473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580900 0.8576276 0.6506292 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5992492492 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514636789707E-01 A.U. after 18 cycles Convg = 0.7428D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390501 0.000057954 -0.000310695 2 1 0.000013183 0.000020461 -0.000060772 3 6 -0.000523710 -0.000110001 -0.000788642 4 1 -0.000028306 -0.000104874 -0.000055456 5 6 0.000315842 -0.000114785 0.000526086 6 1 -0.000362784 0.000137930 0.000536663 7 6 -0.000216793 0.000057792 0.000214341 8 1 0.000063679 0.000079680 0.000054234 9 6 -0.000013375 -0.000003739 -0.000215821 10 6 0.000415987 0.000135457 0.000108675 11 1 -0.000071336 -0.000042088 -0.000038758 12 1 0.000076076 -0.000017699 0.000069063 13 1 0.000035513 0.000056609 -0.000043778 14 1 0.000048996 -0.000010465 0.000020454 15 8 0.000016398 -0.000014178 -0.000023710 16 6 0.000226259 -0.000183281 -0.000278539 17 8 0.000008554 -0.000066702 -0.000027408 18 6 0.000540356 -0.000073487 -0.000214273 19 6 -0.000097545 0.000158451 0.000155774 20 6 -0.000338545 0.000276118 0.000051164 21 1 -0.000613195 -0.000139273 -0.000092716 22 8 -0.000014487 0.000124408 -0.000039952 23 1 0.000128729 -0.000224288 0.000454066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788642 RMS 0.000236368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001046105 RMS 0.000131044 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 16 17 18 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05764 0.00080 0.00430 0.00696 0.00913 Eigenvalues --- 0.01223 0.01412 0.01507 0.01599 0.01872 Eigenvalues --- 0.02095 0.02224 0.02527 0.02590 0.02869 Eigenvalues --- 0.03424 0.03555 0.03863 0.03964 0.04466 Eigenvalues --- 0.04978 0.05484 0.05633 0.05758 0.06373 Eigenvalues --- 0.06579 0.07171 0.07296 0.07674 0.07812 Eigenvalues --- 0.08996 0.10939 0.11154 0.12195 0.13574 Eigenvalues --- 0.14335 0.16035 0.16683 0.17843 0.22868 Eigenvalues --- 0.26277 0.28908 0.30762 0.31163 0.31382 Eigenvalues --- 0.31526 0.34452 0.34717 0.35104 0.35654 Eigenvalues --- 0.37152 0.37434 0.38403 0.39324 0.39534 Eigenvalues --- 0.40088 0.42572 0.52948 0.60623 0.66489 Eigenvalues --- 0.73754 1.19126 1.20402 Eigenvectors required to have negative eigenvalues: R4 R13 D22 D4 D10 1 -0.21840 -0.19929 0.19555 -0.19002 0.18762 A5 A17 D39 A14 A54 1 0.18027 0.17672 -0.17264 -0.17109 -0.16717 RFO step: Lambda0=5.743582266D-07 Lambda=-1.06624606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406767 RMS(Int)= 0.00035052 Iteration 2 RMS(Cart)= 0.00041575 RMS(Int)= 0.00013549 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 -0.00006 0.00000 -0.00017 -0.00017 2.08298 R2 2.63332 -0.00051 0.00000 -0.00195 -0.00198 2.63133 R3 2.81650 -0.00009 0.00000 -0.00042 -0.00051 2.81599 R4 4.54367 -0.00008 0.00000 -0.01942 -0.01925 4.52442 R5 2.07976 -0.00008 0.00000 0.00031 0.00031 2.08007 R6 2.64189 -0.00105 0.00000 -0.00307 -0.00303 2.63886 R7 2.08144 -0.00056 0.00000 -0.00333 -0.00340 2.07804 R8 2.63287 -0.00010 0.00000 -0.00069 -0.00066 2.63220 R9 5.09519 -0.00010 0.00000 0.01857 0.01838 5.11356 R10 5.79455 0.00004 0.00000 0.05147 0.05165 5.84620 R11 2.08351 -0.00006 0.00000 -0.00075 -0.00075 2.08276 R12 2.81778 -0.00032 0.00000 -0.00326 -0.00324 2.81454 R13 4.51674 0.00018 0.00000 0.00994 0.01006 4.52680 R14 2.87846 -0.00020 0.00000 -0.00167 -0.00186 2.87660 R15 2.12830 -0.00002 0.00000 -0.00019 -0.00019 2.12811 R16 2.12088 -0.00001 0.00000 0.00013 0.00013 2.12101 R17 5.01438 0.00002 0.00000 0.01847 0.01839 5.03277 R18 2.12132 -0.00005 0.00000 -0.00057 -0.00057 2.12075 R19 2.12783 -0.00004 0.00000 0.00041 0.00041 2.12824 R20 5.05545 0.00006 0.00000 -0.02895 -0.02916 5.02629 R21 2.30654 0.00003 0.00000 -0.00008 -0.00008 2.30646 R22 2.66202 0.00005 0.00000 0.00029 0.00034 2.66235 R23 2.81528 0.00026 0.00000 -0.00068 -0.00073 2.81456 R24 2.66278 0.00015 0.00000 0.00051 0.00057 2.66336 R25 2.66131 0.00033 0.00000 0.00148 0.00155 2.66286 R26 2.06431 0.00034 0.00000 0.00191 0.00199 2.06630 R27 2.81285 -0.00008 0.00000 0.00077 0.00077 2.81362 R28 2.30661 -0.00005 0.00000 -0.00011 -0.00011 2.30650 R29 2.06449 0.00009 0.00000 0.00233 0.00247 2.06695 A1 2.09481 0.00000 0.00000 -0.00198 -0.00200 2.09280 A2 2.03015 0.00005 0.00000 -0.00096 -0.00095 2.02920 A3 1.43502 -0.00013 0.00000 -0.01065 -0.01052 1.42450 A4 2.09062 -0.00007 0.00000 0.00325 0.00329 2.09391 A5 2.16230 0.00016 0.00000 -0.00416 -0.00442 2.15787 A6 2.10826 -0.00011 0.00000 -0.00284 -0.00280 2.10546 A7 2.06197 0.00026 0.00000 0.00355 0.00342 2.06539 A8 2.10065 -0.00014 0.00000 -0.00138 -0.00132 2.09933 A9 2.10229 -0.00012 0.00000 -0.00276 -0.00277 2.09952 A10 2.06390 0.00000 0.00000 -0.00190 -0.00202 2.06187 A11 1.57452 0.00000 0.00000 -0.00299 -0.00306 1.57147 A12 2.10361 0.00012 0.00000 0.00641 0.00647 2.11008 A13 2.06318 0.00009 0.00000 0.01481 0.01485 2.07804 A14 0.91875 0.00001 0.00000 -0.00141 -0.00155 0.91720 A15 2.09355 -0.00002 0.00000 -0.00002 -0.00006 2.09349 A16 2.09619 -0.00006 0.00000 -0.00314 -0.00307 2.09312 A17 2.15411 0.00007 0.00000 0.00556 0.00538 2.15949 A18 2.02698 0.00005 0.00000 0.00201 0.00201 2.02899 A19 1.41391 -0.00001 0.00000 0.01270 0.01279 1.42670 A20 1.98183 -0.00012 0.00000 0.00027 0.00008 1.98191 A21 1.87367 0.00005 0.00000 0.00223 0.00223 1.87590 A22 1.92331 -0.00002 0.00000 -0.00293 -0.00304 1.92027 A23 1.90417 -0.00005 0.00000 -0.00106 -0.00086 1.90331 A24 1.91808 0.00015 0.00000 0.00262 0.00274 1.92082 A25 1.76708 0.00016 0.00000 0.03386 0.03347 1.80055 A26 1.85808 -0.00002 0.00000 -0.00125 -0.00124 1.85684 A27 2.60220 -0.00010 0.00000 -0.03255 -0.03232 2.56988 A28 0.97731 -0.00006 0.00000 -0.01081 -0.01033 0.96697 A29 1.98183 -0.00002 0.00000 0.00128 0.00101 1.98285 A30 1.92041 0.00000 0.00000 0.00070 0.00061 1.92102 A31 1.87679 -0.00001 0.00000 -0.00282 -0.00278 1.87401 A32 1.91841 0.00007 0.00000 0.00137 0.00147 1.91988 A33 1.90384 -0.00004 0.00000 -0.00073 -0.00052 1.90332 A34 1.81766 0.00007 0.00000 -0.02819 -0.02857 1.78909 A35 1.85792 0.00000 0.00000 0.00002 0.00003 1.85796 A36 0.96494 -0.00007 0.00000 0.00670 0.00714 0.97208 A37 2.55298 -0.00003 0.00000 0.02849 0.02867 2.58165 A38 2.02835 0.00006 0.00000 0.00047 0.00051 2.02887 A39 2.35141 0.00007 0.00000 -0.00044 -0.00040 2.35101 A40 1.90338 -0.00012 0.00000 -0.00003 -0.00011 1.90326 A41 1.88407 0.00010 0.00000 0.00025 0.00027 1.88434 A42 1.42295 0.00006 0.00000 0.00515 0.00511 1.42807 A43 1.57920 -0.00013 0.00000 -0.01019 -0.01030 1.56890 A44 2.07760 0.00003 0.00000 -0.00119 -0.00121 2.07639 A45 1.86592 0.00002 0.00000 0.00054 0.00056 1.86648 A46 2.09869 0.00000 0.00000 0.00513 0.00519 2.10388 A47 2.20435 0.00000 0.00000 -0.00165 -0.00171 2.20264 A48 1.90235 0.00005 0.00000 0.00003 0.00000 1.90235 A49 2.02834 -0.00001 0.00000 -0.00032 -0.00030 2.02804 A50 2.35245 -0.00004 0.00000 0.00031 0.00032 2.35277 A51 1.86892 -0.00005 0.00000 -0.00060 -0.00068 1.86824 A52 2.19758 0.00019 0.00000 0.00947 0.00941 2.20699 A53 2.10901 -0.00012 0.00000 -0.00846 -0.00829 2.10073 A54 1.12442 -0.00010 0.00000 0.00166 0.00136 1.12578 A55 1.41293 -0.00013 0.00000 0.01517 0.01486 1.42779 A56 1.12150 -0.00018 0.00000 0.00586 0.00557 1.12707 A57 1.43537 -0.00018 0.00000 -0.01040 -0.01082 1.42456 D1 -0.02320 0.00002 0.00000 0.01204 0.01207 -0.01112 D2 2.95106 0.00003 0.00000 0.00739 0.00733 2.95840 D3 2.71762 -0.00003 0.00000 0.01271 0.01283 2.73045 D4 -0.59130 -0.00002 0.00000 0.00807 0.00809 -0.58321 D5 -1.79521 0.00009 0.00000 0.03163 0.03157 -1.76364 D6 1.17905 0.00010 0.00000 0.02699 0.02683 1.20588 D7 -2.94373 -0.00010 0.00000 -0.03040 -0.03029 -2.97402 D8 1.23325 0.00001 0.00000 -0.03078 -0.03081 1.20245 D9 -0.78344 0.00001 0.00000 -0.02901 -0.02898 -0.81242 D10 0.58425 -0.00004 0.00000 -0.03078 -0.03074 0.55351 D11 -1.52195 0.00007 0.00000 -0.03116 -0.03126 -1.55321 D12 2.74454 0.00007 0.00000 -0.02939 -0.02943 2.71511 D13 -2.18500 0.00004 0.00000 -0.03425 -0.03432 -2.21932 D14 -0.07134 -0.00002 0.00000 -0.04518 -0.04511 -0.11644 D15 -2.97270 -0.00009 0.00000 -0.00672 -0.00653 -2.97923 D16 -0.00525 -0.00001 0.00000 0.00522 0.00525 0.00000 D17 -0.81885 -0.00002 0.00000 0.00821 0.00840 -0.81045 D18 0.00232 -0.00008 0.00000 -0.01149 -0.01141 -0.00909 D19 2.96977 0.00001 0.00000 0.00045 0.00037 2.97014 D20 2.15617 -0.00001 0.00000 0.00344 0.00353 2.15969 D21 -2.95586 -0.00002 0.00000 0.00070 0.00077 -2.95509 D22 0.58395 0.00004 0.00000 0.00354 0.00351 0.58746 D23 -1.22011 0.00000 0.00000 0.02212 0.02229 -1.19782 D24 0.01145 0.00004 0.00000 0.01170 0.01166 0.02311 D25 -2.73192 0.00010 0.00000 0.01455 0.01440 -2.71752 D26 1.74720 0.00006 0.00000 0.03312 0.03318 1.78038 D27 -1.80197 -0.00001 0.00000 -0.00324 -0.00327 -1.80524 D28 1.73784 0.00005 0.00000 -0.00039 -0.00053 1.73731 D29 -0.06622 0.00001 0.00000 0.01818 0.01825 -0.04797 D30 -1.84516 -0.00001 0.00000 -0.02910 -0.02901 -1.87417 D31 0.02282 0.00003 0.00000 -0.02718 -0.02709 -0.00427 D32 2.34386 -0.00005 0.00000 -0.03769 -0.03766 2.30620 D33 0.34087 -0.00012 0.00000 -0.02869 -0.02862 0.31225 D34 2.20885 -0.00008 0.00000 -0.02677 -0.02670 2.18215 D35 -1.75330 -0.00016 0.00000 -0.03729 -0.03727 -1.79056 D36 2.23283 -0.00001 0.00000 -0.03009 -0.02999 2.20284 D37 -2.18238 0.00003 0.00000 -0.02818 -0.02807 -2.21045 D38 0.13866 -0.00005 0.00000 -0.03869 -0.03864 0.10002 D39 -0.54010 0.00003 0.00000 -0.02613 -0.02616 -0.56626 D40 -2.69860 -0.00004 0.00000 -0.02939 -0.02930 -2.72790 D41 1.56786 -0.00004 0.00000 -0.02821 -0.02811 1.53975 D42 2.98510 0.00010 0.00000 -0.02299 -0.02311 2.96198 D43 0.82659 0.00003 0.00000 -0.02626 -0.02625 0.80034 D44 -1.19013 0.00003 0.00000 -0.02508 -0.02507 -1.21520 D45 0.14442 -0.00005 0.00000 -0.03975 -0.03986 0.10456 D46 2.24024 -0.00006 0.00000 -0.03015 -0.03008 2.21015 D47 -0.02909 0.00000 0.00000 0.03656 0.03658 0.00749 D48 2.13049 0.00004 0.00000 0.03945 0.03925 2.16975 D49 -2.12176 0.00006 0.00000 0.03983 0.03982 -2.08193 D50 1.12222 0.00008 0.00000 0.03981 0.03957 1.16179 D51 2.05984 -0.00005 0.00000 0.03882 0.03886 2.09870 D52 -2.06376 -0.00001 0.00000 0.04171 0.04153 -2.02223 D53 -0.03283 0.00001 0.00000 0.04209 0.04210 0.00928 D54 -3.07203 0.00004 0.00000 0.04207 0.04185 -3.03018 D55 -2.19223 -0.00001 0.00000 0.03820 0.03841 -2.15381 D56 -0.03264 0.00003 0.00000 0.04109 0.04108 0.00844 D57 1.99829 0.00004 0.00000 0.04146 0.04165 2.03995 D58 -1.04091 0.00007 0.00000 0.04145 0.04140 -0.99951 D59 -1.18527 -0.00003 0.00000 0.03696 0.03730 -1.14797 D60 0.97432 0.00001 0.00000 0.03985 0.03997 1.01429 D61 3.00525 0.00003 0.00000 0.04023 0.04054 3.04579 D62 -0.03396 0.00006 0.00000 0.04021 0.04029 0.00633 D63 0.98806 -0.00014 0.00000 -0.04393 -0.04412 0.94394 D64 -2.34480 -0.00008 0.00000 -0.03693 -0.03712 -2.38192 D65 2.84728 -0.00006 0.00000 -0.06267 -0.06279 2.78449 D66 -0.92218 0.00000 0.00000 -0.03628 -0.03605 -0.95822 D67 -2.74854 -0.00004 0.00000 -0.05681 -0.05677 -2.80531 D68 2.39428 0.00004 0.00000 -0.02872 -0.02845 2.36582 D69 -3.12487 -0.00008 0.00000 0.00665 0.00661 -3.11826 D70 0.00802 -0.00003 0.00000 0.00645 0.00641 0.01442 D71 -1.61613 -0.00009 0.00000 -0.02456 -0.02462 -1.64075 D72 3.13266 0.00003 0.00000 -0.01529 -0.01523 3.11743 D73 0.45672 -0.00002 0.00000 -0.02217 -0.02221 0.43451 D74 1.53646 -0.00016 0.00000 -0.02431 -0.02437 1.51209 D75 0.00207 -0.00003 0.00000 -0.01505 -0.01498 -0.01291 D76 -2.67387 -0.00009 0.00000 -0.02192 -0.02196 -2.69583 D77 -0.01471 0.00008 0.00000 0.00416 0.00417 -0.01054 D78 3.11798 0.00009 0.00000 0.00610 0.00615 3.12413 D79 -1.42952 0.00006 0.00000 0.01473 0.01475 -1.41477 D80 2.19714 0.00006 0.00000 0.01689 0.01678 2.21392 D81 -0.01072 0.00008 0.00000 0.01698 0.01691 0.00619 D82 -2.66725 0.00008 0.00000 0.01913 0.01894 -2.64830 D83 2.62875 0.00014 0.00000 0.02680 0.02685 2.65560 D84 -0.02778 0.00014 0.00000 0.02895 0.02888 0.00110 D85 -0.07105 0.00003 0.00000 0.02004 0.01996 -0.05109 D86 -0.60979 0.00009 0.00000 0.02692 0.02700 -0.58280 D87 -1.77089 -0.00007 0.00000 0.01077 0.01069 -1.76020 D88 -2.30962 -0.00001 0.00000 0.01764 0.01772 -2.29190 D89 1.93290 -0.00014 0.00000 0.00128 0.00107 1.93396 D90 1.39416 -0.00008 0.00000 0.00816 0.00810 1.40226 D91 0.01606 -0.00011 0.00000 -0.01367 -0.01363 0.00243 D92 2.70226 0.00000 0.00000 -0.00984 -0.00975 2.69250 D93 -3.11428 -0.00011 0.00000 -0.01612 -0.01613 -3.13041 D94 -0.42808 -0.00001 0.00000 -0.01229 -0.01225 -0.44034 D95 -1.93575 -0.00003 0.00000 0.00677 0.00701 -1.92874 D96 -1.41037 -0.00002 0.00000 0.01597 0.01591 -1.39446 D97 1.75162 -0.00007 0.00000 0.00630 0.00649 1.75812 D98 2.27700 -0.00006 0.00000 0.01550 0.01540 2.29240 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.087499 0.001800 NO RMS Displacement 0.024083 0.001200 NO Predicted change in Energy=-5.751763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034244 -0.001482 -0.038465 2 1 0 0.071170 -0.173154 1.049722 3 6 0 1.144358 0.520873 -0.697012 4 1 0 2.058827 0.775240 -0.139654 5 6 0 1.148520 0.518491 -2.093428 6 1 0 2.062962 0.778994 -2.645849 7 6 0 0.039871 -0.007281 -2.752697 8 1 0 0.080184 -0.187461 -3.839270 9 6 0 -1.322536 0.141949 -0.637749 10 6 0 -1.318058 0.144322 -2.159971 11 1 0 -1.753680 1.115093 -0.269902 12 1 0 -1.998857 -0.668425 -0.256114 13 1 0 -1.999078 -0.659296 -2.547085 14 1 0 -1.738011 1.122614 -2.527314 15 8 0 2.258962 -2.409570 -3.609493 16 6 0 1.703598 -2.291520 -2.529066 17 8 0 2.524216 -2.412225 -1.390253 18 6 0 0.299811 -2.050950 -2.093385 19 6 0 1.707160 -2.279125 -0.249604 20 6 0 0.301867 -2.048792 -0.684265 21 1 0 -0.537843 -2.332005 -2.737555 22 8 0 2.268172 -2.379290 0.829733 23 1 0 -0.531178 -2.327974 -0.032760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102264 0.000000 3 C 1.392441 2.164367 0.000000 4 H 2.170823 2.502967 1.100728 0.000000 5 C 2.394756 3.393884 1.396425 2.170671 0.000000 6 H 3.394597 4.304772 2.169891 2.506202 1.099652 7 C 2.714243 3.806163 2.392631 3.393600 1.392902 8 H 3.805629 4.889021 3.392343 4.304530 2.165104 9 C 1.490156 2.211168 2.496530 3.476028 2.892561 10 C 2.520072 3.511819 2.888863 3.985359 2.495683 11 H 2.120607 2.594430 2.989004 3.829839 3.479073 12 H 2.150740 2.497101 3.389487 4.308425 3.832816 13 H 3.295495 4.178430 3.833635 4.931552 3.391218 14 H 3.255587 4.212759 3.467009 4.498618 2.980819 15 O 4.847731 5.612153 4.279297 4.714112 3.479235 16 C 3.772812 4.467663 3.402753 3.903908 2.897250 17 O 3.720077 4.121207 3.314763 3.455506 3.313018 18 C 2.914368 3.668449 3.045882 3.859865 2.705982 19 C 2.833882 2.966450 2.890832 3.076509 3.396826 20 C 2.163367 2.564751 2.704281 3.370262 3.048525 21 H 3.611607 4.401704 3.890055 4.811107 3.374025 22 O 3.376119 3.121257 3.464802 3.306750 4.265634 23 H 2.394222 2.485526 3.371140 4.043450 3.894882 6 7 8 9 10 6 H 0.000000 7 C 2.173141 0.000000 8 H 2.507927 1.102148 0.000000 9 C 3.987467 2.520204 3.510822 0.000000 10 C 3.474216 1.489388 2.210250 1.522230 0.000000 11 H 4.508308 3.262027 4.219015 1.126147 2.168992 12 H 4.929932 3.290356 4.170460 1.122390 2.179155 13 H 4.310290 2.150514 2.493130 2.178363 1.122251 14 H 3.818313 2.118566 2.596797 2.169051 1.126214 15 O 3.336760 3.380748 3.120519 5.307413 4.628018 16 C 3.093677 2.834739 2.962967 4.319298 3.898713 17 O 3.460224 3.716447 4.113459 4.678415 4.678831 18 C 3.379719 2.163063 2.562994 3.091875 2.727847 19 C 3.901369 3.769165 4.461817 3.897604 4.321405 20 C 3.865959 2.918016 3.669843 2.727672 3.100260 21 H 4.055971 2.395479 2.488935 3.338469 2.659799 22 O 4.700696 4.839995 5.602767 4.626374 5.307352 23 H 4.817784 3.620741 4.409657 2.663227 3.355063 11 12 13 14 15 11 H 0.000000 12 H 1.800344 0.000000 13 H 2.897282 2.290989 0.000000 14 H 2.257479 2.904172 1.801042 0.000000 15 O 6.299001 5.692605 4.724730 5.442722 0.000000 16 C 5.353654 4.637771 4.046515 4.847782 1.220527 17 O 5.656638 4.978483 4.987103 5.652837 2.235037 18 C 4.191151 3.251279 2.725331 3.796383 2.503091 19 C 4.847530 4.040911 4.651716 5.350607 3.407396 20 C 3.795674 2.716994 3.270343 4.197112 3.537985 21 H 4.410222 3.325599 2.229224 3.663195 2.930598 22 O 5.440148 4.723734 5.707074 6.291470 4.439338 23 H 3.661347 2.226672 3.355747 4.425585 4.537020 16 17 18 19 20 16 C 0.000000 17 O 1.408856 0.000000 18 C 1.489399 2.360697 0.000000 19 C 2.279498 1.409388 2.330714 0.000000 20 C 2.329604 2.359944 1.409123 1.488903 0.000000 21 H 2.251480 3.346320 1.093439 3.351527 2.236363 22 O 3.407048 2.234946 3.539332 1.220547 2.503552 23 H 3.350686 3.344446 2.239076 2.249349 1.093785 21 22 23 21 H 0.000000 22 O 4.538887 0.000000 23 H 2.704806 2.929657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308047 1.357391 0.290074 2 1 0 1.163011 2.444863 0.183517 3 6 0 0.849307 0.704266 1.431072 4 1 0 0.350564 1.265256 2.236149 5 6 0 0.846294 -0.692131 1.439467 6 1 0 0.353058 -1.240875 2.254839 7 6 0 1.303203 -1.356813 0.303858 8 1 0 1.152485 -2.444100 0.204751 9 6 0 2.401655 0.755137 -0.523484 10 6 0 2.401791 -0.767040 -0.510727 11 1 0 3.378789 1.126345 -0.104412 12 1 0 2.346753 1.131180 -1.579579 13 1 0 2.355840 -1.159716 -1.561033 14 1 0 3.375085 -1.130958 -0.076424 15 8 0 -1.956225 -2.218804 0.053742 16 6 0 -1.469837 -1.139336 -0.242675 17 8 0 -2.155276 0.001104 0.220410 18 6 0 -0.276964 -0.706316 -1.022327 19 6 0 -1.466737 1.140160 -0.243099 20 6 0 -0.278681 0.702799 -1.026726 21 1 0 0.147390 -1.354034 -1.794333 22 8 0 -1.947681 2.220523 0.058965 23 1 0 0.142026 1.350758 -1.801015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581632 0.8573245 0.6503949 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5820711385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514866346179E-01 A.U. after 14 cycles Convg = 0.5763D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059490 0.000361797 0.000233555 2 1 -0.000045254 -0.000217345 0.000068555 3 6 0.000640987 0.000089064 0.001285689 4 1 0.000030276 0.000182641 0.000030138 5 6 -0.000713021 0.000220458 -0.000601820 6 1 0.000504706 -0.000160331 -0.000480966 7 6 0.000990096 0.000221085 -0.000515954 8 1 0.000022090 -0.000118954 -0.000181518 9 6 -0.000237702 0.000119667 0.000490879 10 6 -0.000714595 0.000087976 -0.000151427 11 1 0.000009234 0.000043510 0.000043476 12 1 -0.000117294 -0.000065193 -0.000131939 13 1 -0.000172861 -0.000088023 0.000043079 14 1 -0.000134217 0.000021966 -0.000037904 15 8 0.000113530 0.000057071 -0.000055368 16 6 -0.000219284 0.000256647 0.000059487 17 8 -0.000171586 -0.000151866 0.000146409 18 6 -0.000185667 -0.000742225 0.001120879 19 6 0.000343592 0.000051006 -0.000472913 20 6 -0.000575985 0.000088944 -0.000448282 21 1 0.000326707 -0.000122775 0.000305532 22 8 -0.000049846 -0.000052511 -0.000012524 23 1 0.000296604 -0.000082610 -0.000737064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285689 RMS 0.000378242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001303336 RMS 0.000192233 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 16 17 18 20 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05981 0.00079 0.00352 0.00609 0.00784 Eigenvalues --- 0.01241 0.01331 0.01503 0.01600 0.01861 Eigenvalues --- 0.02047 0.02290 0.02501 0.02593 0.02748 Eigenvalues --- 0.03414 0.03548 0.03840 0.03967 0.04452 Eigenvalues --- 0.04978 0.05329 0.05545 0.05687 0.06354 Eigenvalues --- 0.06437 0.07159 0.07285 0.07384 0.07808 Eigenvalues --- 0.08832 0.10723 0.11119 0.12183 0.13558 Eigenvalues --- 0.14261 0.15908 0.16629 0.17833 0.22779 Eigenvalues --- 0.26289 0.28926 0.30671 0.31170 0.31376 Eigenvalues --- 0.31541 0.34399 0.34745 0.35101 0.35669 Eigenvalues --- 0.37146 0.37429 0.38404 0.39364 0.39497 Eigenvalues --- 0.40119 0.42533 0.52959 0.60598 0.66459 Eigenvalues --- 0.73730 1.19120 1.20402 Eigenvectors required to have negative eigenvalues: R4 R13 D22 D4 D10 1 -0.20696 -0.20317 0.19904 -0.19058 0.18679 A5 D39 D83 A17 A14 1 0.18265 -0.17688 -0.17242 0.17191 -0.16708 RFO step: Lambda0=2.756266846D-06 Lambda=-4.39782813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309738 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08298 0.00010 0.00000 0.00042 0.00042 2.08340 R2 2.63133 0.00041 0.00000 0.00167 0.00167 2.63300 R3 2.81599 0.00042 0.00000 0.00197 0.00197 2.81795 R4 4.52442 0.00021 0.00000 0.00679 0.00680 4.53122 R5 2.08007 0.00008 0.00000 -0.00014 -0.00014 2.07993 R6 2.63886 0.00130 0.00000 0.00207 0.00208 2.64094 R7 2.07804 0.00062 0.00000 0.00295 0.00296 2.08100 R8 2.63220 0.00000 0.00000 0.00003 0.00003 2.63224 R9 5.11356 0.00030 0.00000 0.00367 0.00368 5.11724 R10 5.84620 0.00000 0.00000 -0.01491 -0.01492 5.83128 R11 2.08276 0.00020 0.00000 0.00033 0.00033 2.08308 R12 2.81454 0.00080 0.00000 0.00364 0.00364 2.81817 R13 4.52680 0.00013 0.00000 0.00246 0.00247 4.52927 R14 2.87660 0.00035 0.00000 0.00219 0.00219 2.87879 R15 2.12811 0.00005 0.00000 -0.00008 -0.00008 2.12803 R16 2.12101 0.00007 0.00000 0.00007 0.00007 2.12108 R17 5.03277 -0.00002 0.00000 0.00239 0.00238 5.03515 R18 2.12075 0.00015 0.00000 0.00051 0.00051 2.12126 R19 2.12824 0.00008 0.00000 -0.00028 -0.00028 2.12796 R20 5.02629 0.00014 0.00000 -0.00666 -0.00667 5.01963 R21 2.30646 0.00010 0.00000 0.00007 0.00007 2.30653 R22 2.66235 -0.00019 0.00000 0.00034 0.00034 2.66269 R23 2.81456 -0.00011 0.00000 -0.00084 -0.00084 2.81371 R24 2.66336 -0.00036 0.00000 -0.00119 -0.00119 2.66217 R25 2.66286 -0.00094 0.00000 -0.00222 -0.00223 2.66063 R26 2.06630 -0.00033 0.00000 -0.00175 -0.00175 2.06455 R27 2.81362 0.00013 0.00000 0.00105 0.00105 2.81467 R28 2.30650 -0.00003 0.00000 0.00002 0.00002 2.30652 R29 2.06695 -0.00048 0.00000 -0.00319 -0.00320 2.06376 A1 2.09280 -0.00004 0.00000 0.00143 0.00142 2.09423 A2 2.02920 -0.00015 0.00000 -0.00065 -0.00065 2.02855 A3 1.42450 0.00016 0.00000 -0.00219 -0.00219 1.42230 A4 2.09391 0.00025 0.00000 0.00045 0.00045 2.09435 A5 2.15787 -0.00021 0.00000 0.00040 0.00040 2.15828 A6 2.10546 0.00025 0.00000 0.00191 0.00191 2.10736 A7 2.06539 -0.00043 0.00000 -0.00224 -0.00224 2.06315 A8 2.09933 0.00017 0.00000 0.00076 0.00076 2.10009 A9 2.09952 0.00006 0.00000 0.00098 0.00096 2.10048 A10 2.06187 0.00011 0.00000 0.00139 0.00139 2.06326 A11 1.57147 0.00004 0.00000 0.00106 0.00106 1.57253 A12 2.11008 -0.00018 0.00000 -0.00386 -0.00388 2.10620 A13 2.07804 -0.00013 0.00000 -0.00701 -0.00701 2.07103 A14 0.91720 0.00000 0.00000 -0.00263 -0.00264 0.91456 A15 2.09349 -0.00001 0.00000 -0.00003 -0.00004 2.09345 A16 2.09312 0.00012 0.00000 0.00007 0.00007 2.09319 A17 2.15949 -0.00005 0.00000 0.00288 0.00288 2.16237 A18 2.02899 -0.00006 0.00000 -0.00017 -0.00017 2.02882 A19 1.42670 0.00005 0.00000 0.00144 0.00145 1.42815 A20 1.98191 0.00009 0.00000 -0.00008 -0.00008 1.98183 A21 1.87590 -0.00007 0.00000 -0.00037 -0.00037 1.87553 A22 1.92027 0.00008 0.00000 0.00139 0.00139 1.92166 A23 1.90331 0.00013 0.00000 0.00031 0.00031 1.90362 A24 1.92082 -0.00025 0.00000 -0.00218 -0.00217 1.91864 A25 1.80055 -0.00029 0.00000 -0.00478 -0.00479 1.79576 A26 1.85684 0.00002 0.00000 0.00105 0.00105 1.85788 A27 2.56988 0.00015 0.00000 0.00446 0.00446 2.57434 A28 0.96697 0.00009 0.00000 0.00147 0.00147 0.96844 A29 1.98285 -0.00012 0.00000 -0.00128 -0.00128 1.98157 A30 1.92102 0.00008 0.00000 0.00079 0.00079 1.92181 A31 1.87401 0.00008 0.00000 0.00218 0.00219 1.87620 A32 1.91988 -0.00008 0.00000 -0.00138 -0.00138 1.91851 A33 1.90332 0.00009 0.00000 0.00082 0.00081 1.90413 A34 1.78909 -0.00016 0.00000 0.00034 0.00034 1.78943 A35 1.85796 -0.00004 0.00000 -0.00103 -0.00103 1.85692 A36 0.97208 0.00009 0.00000 -0.00378 -0.00378 0.96830 A37 2.58165 0.00007 0.00000 -0.00211 -0.00213 2.57952 A38 2.02887 -0.00008 0.00000 -0.00062 -0.00062 2.02825 A39 2.35101 0.00007 0.00000 0.00134 0.00134 2.35235 A40 1.90326 0.00001 0.00000 -0.00072 -0.00072 1.90254 A41 1.88434 -0.00019 0.00000 -0.00016 -0.00016 1.88418 A42 1.42807 -0.00009 0.00000 -0.00192 -0.00192 1.42614 A43 1.56890 0.00012 0.00000 -0.00063 -0.00063 1.56827 A44 2.07639 -0.00001 0.00000 0.00313 0.00313 2.07952 A45 1.86648 0.00016 0.00000 0.00154 0.00154 1.86801 A46 2.10388 -0.00008 0.00000 0.00234 0.00234 2.10622 A47 2.20264 -0.00007 0.00000 -0.00398 -0.00398 2.19866 A48 1.90235 0.00011 0.00000 0.00045 0.00045 1.90279 A49 2.02804 -0.00002 0.00000 0.00053 0.00053 2.02856 A50 2.35277 -0.00009 0.00000 -0.00098 -0.00098 2.35179 A51 1.86824 -0.00009 0.00000 -0.00107 -0.00107 1.86717 A52 2.20699 -0.00015 0.00000 -0.00526 -0.00526 2.20173 A53 2.10073 0.00019 0.00000 0.00359 0.00357 2.10430 A54 1.12578 0.00007 0.00000 -0.00284 -0.00285 1.12293 A55 1.42779 0.00020 0.00000 0.00034 0.00033 1.42812 A56 1.12707 0.00025 0.00000 -0.00281 -0.00282 1.12426 A57 1.42456 0.00028 0.00000 -0.00105 -0.00106 1.42350 D1 -0.01112 -0.00010 0.00000 -0.00817 -0.00817 -0.01930 D2 2.95840 -0.00016 0.00000 -0.00530 -0.00530 2.95310 D3 2.73045 0.00003 0.00000 -0.00485 -0.00484 2.72561 D4 -0.58321 -0.00003 0.00000 -0.00197 -0.00197 -0.58518 D5 -1.76364 -0.00014 0.00000 -0.00652 -0.00652 -1.77015 D6 1.20588 -0.00020 0.00000 -0.00364 -0.00364 1.20224 D7 -2.97402 0.00022 0.00000 0.00823 0.00823 -2.96579 D8 1.20245 0.00006 0.00000 0.00815 0.00815 1.21060 D9 -0.81242 0.00002 0.00000 0.00639 0.00639 -0.80603 D10 0.55351 0.00007 0.00000 0.00457 0.00457 0.55808 D11 -1.55321 -0.00009 0.00000 0.00449 0.00449 -1.54871 D12 2.71511 -0.00012 0.00000 0.00273 0.00273 2.71784 D13 -2.21932 -0.00012 0.00000 0.00314 0.00314 -2.21618 D14 -0.11644 -0.00011 0.00000 0.00347 0.00347 -0.11297 D15 -2.97923 0.00015 0.00000 0.00942 0.00943 -2.96980 D16 0.00000 0.00001 0.00000 -0.00122 -0.00122 -0.00122 D17 -0.81045 0.00004 0.00000 0.00198 0.00198 -0.80847 D18 -0.00909 0.00010 0.00000 0.01240 0.01241 0.00332 D19 2.97014 -0.00004 0.00000 0.00177 0.00176 2.97190 D20 2.15969 -0.00001 0.00000 0.00496 0.00496 2.16465 D21 -2.95509 0.00007 0.00000 0.00121 0.00121 -2.95388 D22 0.58746 -0.00003 0.00000 0.00164 0.00164 0.58910 D23 -1.19782 0.00010 0.00000 0.00526 0.00526 -1.19256 D24 0.02311 -0.00004 0.00000 -0.00902 -0.00900 0.01411 D25 -2.71752 -0.00014 0.00000 -0.00859 -0.00857 -2.72609 D26 1.78038 -0.00001 0.00000 -0.00497 -0.00495 1.77543 D27 -1.80524 0.00001 0.00000 -0.00107 -0.00108 -1.80632 D28 1.73731 -0.00009 0.00000 -0.00064 -0.00065 1.73666 D29 -0.04797 0.00004 0.00000 0.00297 0.00297 -0.04500 D30 -1.87417 -0.00009 0.00000 -0.00157 -0.00157 -1.87574 D31 -0.00427 0.00006 0.00000 0.00016 0.00017 -0.00410 D32 2.30620 0.00005 0.00000 -0.00370 -0.00370 2.30250 D33 0.31225 -0.00004 0.00000 -0.00243 -0.00244 0.30981 D34 2.18215 0.00010 0.00000 -0.00069 -0.00070 2.18145 D35 -1.79056 0.00010 0.00000 -0.00456 -0.00457 -1.79513 D36 2.20284 -0.00020 0.00000 -0.00397 -0.00397 2.19888 D37 -2.21045 -0.00006 0.00000 -0.00223 -0.00223 -2.21267 D38 0.10002 -0.00006 0.00000 -0.00610 -0.00610 0.09393 D39 -0.56626 -0.00003 0.00000 0.00125 0.00125 -0.56501 D40 -2.72790 0.00011 0.00000 0.00339 0.00338 -2.72451 D41 1.53975 0.00007 0.00000 0.00299 0.00298 1.54273 D42 2.96198 -0.00013 0.00000 0.00163 0.00164 2.96362 D43 0.80034 0.00001 0.00000 0.00377 0.00377 0.80412 D44 -1.21520 -0.00004 0.00000 0.00337 0.00337 -1.21183 D45 0.10456 -0.00007 0.00000 -0.00641 -0.00641 0.09816 D46 2.21015 -0.00006 0.00000 -0.00480 -0.00479 2.20536 D47 0.00749 0.00003 0.00000 -0.00353 -0.00353 0.00397 D48 2.16975 -0.00002 0.00000 -0.00448 -0.00448 2.16526 D49 -2.08193 -0.00006 0.00000 -0.00604 -0.00604 -2.08798 D50 1.16179 -0.00007 0.00000 -0.00051 -0.00051 1.16128 D51 2.09870 0.00009 0.00000 -0.00383 -0.00383 2.09487 D52 -2.02223 0.00004 0.00000 -0.00479 -0.00479 -2.02702 D53 0.00928 0.00000 0.00000 -0.00634 -0.00635 0.00293 D54 -3.03018 -0.00001 0.00000 -0.00082 -0.00082 -3.03100 D55 -2.15381 0.00005 0.00000 -0.00363 -0.00362 -2.15744 D56 0.00844 0.00000 0.00000 -0.00458 -0.00458 0.00386 D57 2.03995 -0.00004 0.00000 -0.00614 -0.00614 2.03381 D58 -0.99951 -0.00004 0.00000 -0.00061 -0.00061 -1.00012 D59 -1.14797 0.00006 0.00000 -0.00352 -0.00352 -1.15148 D60 1.01429 0.00001 0.00000 -0.00448 -0.00447 1.00981 D61 3.04579 -0.00003 0.00000 -0.00603 -0.00603 3.03976 D62 0.00633 -0.00004 0.00000 -0.00050 -0.00050 0.00583 D63 0.94394 0.00014 0.00000 0.00596 0.00595 0.94989 D64 -2.38192 0.00005 0.00000 0.00524 0.00523 -2.37668 D65 2.78449 0.00003 0.00000 0.00650 0.00650 2.79099 D66 -0.95822 0.00000 0.00000 -0.00360 -0.00359 -0.96181 D67 -2.80531 0.00000 0.00000 -0.00156 -0.00156 -2.80686 D68 2.36582 0.00000 0.00000 0.00568 0.00566 2.37149 D69 -3.11826 -0.00001 0.00000 -0.00184 -0.00184 -3.12010 D70 0.01442 -0.00005 0.00000 -0.00194 -0.00194 0.01249 D71 -1.64075 0.00009 0.00000 0.00131 0.00131 -1.63944 D72 3.11743 0.00001 0.00000 0.00282 0.00282 3.12026 D73 0.43451 0.00001 0.00000 0.00422 0.00421 0.43873 D74 1.51209 0.00015 0.00000 0.00145 0.00144 1.51353 D75 -0.01291 0.00007 0.00000 0.00296 0.00296 -0.00995 D76 -2.69583 0.00007 0.00000 0.00436 0.00435 -2.69148 D77 -0.01054 0.00001 0.00000 0.00023 0.00023 -0.01031 D78 3.12413 -0.00005 0.00000 -0.00091 -0.00092 3.12321 D79 -1.41477 0.00000 0.00000 -0.00043 -0.00043 -1.41519 D80 2.21392 0.00005 0.00000 0.00405 0.00404 2.21797 D81 0.00619 -0.00007 0.00000 -0.00272 -0.00271 0.00348 D82 -2.64830 -0.00001 0.00000 0.00177 0.00176 -2.64654 D83 2.65560 -0.00006 0.00000 -0.00193 -0.00192 2.65368 D84 0.00110 -0.00001 0.00000 0.00256 0.00255 0.00365 D85 -0.05109 0.00004 0.00000 0.00317 0.00316 -0.04793 D86 -0.58280 -0.00006 0.00000 0.00317 0.00318 -0.57962 D87 -1.76020 0.00021 0.00000 0.00211 0.00210 -1.75810 D88 -2.29190 0.00011 0.00000 0.00212 0.00211 -2.28979 D89 1.93396 0.00015 0.00000 0.00177 0.00175 1.93572 D90 1.40226 0.00005 0.00000 0.00178 0.00177 1.40403 D91 0.00243 0.00004 0.00000 0.00164 0.00163 0.00407 D92 2.69250 -0.00012 0.00000 -0.00538 -0.00539 2.68711 D93 -3.13041 0.00011 0.00000 0.00307 0.00307 -3.12733 D94 -0.44034 -0.00005 0.00000 -0.00394 -0.00395 -0.44429 D95 -1.92874 -0.00019 0.00000 -0.00338 -0.00337 -1.93211 D96 -1.39446 -0.00015 0.00000 -0.00409 -0.00407 -1.39853 D97 1.75812 -0.00005 0.00000 0.00324 0.00325 1.76137 D98 2.29240 0.00000 0.00000 0.00253 0.00254 2.29494 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.013590 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-2.067947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035148 -0.000254 -0.037196 2 1 0 0.070955 -0.177335 1.050386 3 6 0 1.146288 0.523913 -0.694438 4 1 0 2.059523 0.782432 -0.137115 5 6 0 1.149676 0.520442 -2.091955 6 1 0 2.066718 0.773229 -2.646762 7 6 0 0.042757 -0.008174 -2.751896 8 1 0 0.084706 -0.189547 -3.838383 9 6 0 -1.322450 0.143595 -0.637117 10 6 0 -1.317998 0.142191 -2.160501 11 1 0 -1.751933 1.118210 -0.271359 12 1 0 -2.000466 -0.665536 -0.255745 13 1 0 -1.996992 -0.665132 -2.544239 14 1 0 -1.742389 1.117174 -2.531083 15 8 0 2.256839 -2.403813 -3.611055 16 6 0 1.701377 -2.288633 -2.530328 17 8 0 2.522849 -2.411661 -1.392160 18 6 0 0.298420 -2.050208 -2.092321 19 6 0 1.706960 -2.279437 -0.251349 20 6 0 0.300843 -2.047461 -0.684380 21 1 0 -0.540904 -2.332721 -2.732091 22 8 0 2.267803 -2.382467 0.827818 23 1 0 -0.533047 -2.329781 -0.038166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102485 0.000000 3 C 1.393324 2.166218 0.000000 4 H 2.172712 2.507132 1.100654 0.000000 5 C 2.394855 3.394825 1.397525 2.172063 0.000000 6 H 3.396379 4.307614 2.172767 2.509673 1.101217 7 C 2.714722 3.806147 2.394583 3.395508 1.392920 8 H 3.806220 4.888804 3.394167 4.306278 2.165239 9 C 1.491197 2.211841 2.498518 3.477909 2.893090 10 C 2.521849 3.512988 2.892708 3.988941 2.497437 11 H 2.121191 2.597762 2.988623 3.828572 3.477245 12 H 2.152693 2.497019 3.392536 4.312098 3.834267 13 H 3.294984 4.175605 3.836118 4.934065 3.392885 14 H 3.260024 4.217925 3.474144 4.505293 2.985459 15 O 4.846181 5.609306 4.279200 4.717981 3.476311 16 C 3.772095 4.465127 3.404267 3.909881 2.896109 17 O 3.720144 4.119469 3.316525 3.462952 3.312484 18 C 2.914646 3.665515 3.049436 3.866285 2.707929 19 C 2.834694 2.964769 2.893001 3.084217 3.396722 20 C 2.163446 2.561178 2.706814 3.376499 3.048919 21 H 3.610359 4.396270 3.893457 4.816668 3.377629 22 O 3.377563 3.120622 3.467290 3.315277 4.266399 23 H 2.397820 2.486521 3.375563 4.051799 3.895301 6 7 8 9 10 6 H 0.000000 7 C 2.172110 0.000000 8 H 2.505049 1.102321 0.000000 9 C 3.990184 2.521728 3.512716 0.000000 10 C 3.477206 1.491312 2.211994 1.523391 0.000000 11 H 4.510393 3.262317 4.219850 1.126104 2.170201 12 H 4.932443 3.292059 4.172506 1.122427 2.178596 13 H 4.311976 2.152973 2.496890 2.178568 1.122523 14 H 3.826353 2.121771 2.599005 2.170555 1.126068 15 O 3.325598 3.373336 3.110115 5.305176 4.622304 16 C 3.085779 2.828534 2.954792 4.317812 3.893880 17 O 3.453348 3.711670 4.106866 4.678221 4.675962 18 C 3.377289 2.161089 2.560560 3.091538 2.724715 19 C 3.896947 3.765759 4.457147 3.898361 4.319666 20 C 3.863360 2.915462 3.666919 2.727277 3.097444 21 H 4.056341 2.396784 2.491680 3.336445 2.656272 22 O 4.698037 4.837607 5.598950 4.627843 5.306780 23 H 4.815830 3.617421 4.404982 2.664486 3.351283 11 12 13 14 15 11 H 0.000000 12 H 1.801044 0.000000 13 H 2.899370 2.288497 0.000000 14 H 2.259744 2.902037 1.800447 0.000000 15 O 6.295114 5.692483 4.717646 5.436682 0.000000 16 C 5.351155 4.638083 4.039045 4.843454 1.220564 17 O 5.655966 4.980038 4.980624 5.651733 2.234797 18 C 4.190313 3.251955 2.718747 3.793379 2.503396 19 C 4.848540 4.043477 4.645706 5.350902 3.406678 20 C 3.795517 2.718358 3.263427 4.195238 3.538125 21 H 4.408028 3.322968 2.221787 3.658653 2.933428 22 O 5.442536 4.726529 5.701621 6.293754 4.438938 23 H 3.664519 2.229433 3.345832 4.422515 4.533704 16 17 18 19 20 16 C 0.000000 17 O 1.409035 0.000000 18 C 1.488953 2.359864 0.000000 19 C 2.279004 1.408761 2.329314 0.000000 20 C 2.329631 2.360276 1.407946 1.489460 0.000000 21 H 2.251771 3.344881 1.092513 3.348105 2.232270 22 O 3.406873 2.234771 3.537806 1.220558 2.503578 23 H 3.347418 3.343427 2.233618 2.250691 1.092094 21 22 23 21 H 0.000000 22 O 4.534783 0.000000 23 H 2.693937 2.932143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308304 1.358072 0.291549 2 1 0 1.160965 2.445025 0.180656 3 6 0 0.849778 0.706097 1.434368 4 1 0 0.355101 1.267039 2.241880 5 6 0 0.845878 -0.691407 1.440953 6 1 0 0.345264 -1.242593 2.252284 7 6 0 1.299173 -1.356605 0.304177 8 1 0 1.145881 -2.443695 0.204934 9 6 0 2.402436 0.754903 -0.522534 10 6 0 2.399246 -0.768455 -0.513094 11 1 0 3.379569 1.123386 -0.101177 12 1 0 2.349750 1.131083 -1.578733 13 1 0 2.349021 -1.157372 -1.564891 14 1 0 3.373390 -1.136288 -0.084408 15 8 0 -1.952516 -2.219187 0.055451 16 6 0 -1.467472 -1.139576 -0.242793 17 8 0 -2.154502 0.000401 0.219614 18 6 0 -0.276495 -0.704575 -1.023389 19 6 0 -1.466858 1.139427 -0.243391 20 6 0 -0.277357 0.703366 -1.026608 21 1 0 0.147710 -1.347851 -1.797876 22 8 0 -1.949052 2.219749 0.056867 23 1 0 0.142124 1.346074 -1.803546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574425 0.8577527 0.6508797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5962890958 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514968972890E-01 A.U. after 13 cycles Convg = 0.3345D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046109 0.000149314 -0.000323826 2 1 0.000018704 0.000091054 -0.000106711 3 6 -0.000563399 -0.000106355 0.000005461 4 1 -0.000054918 -0.000014859 -0.000003703 5 6 0.000298314 -0.000302886 0.000064936 6 1 -0.000324877 0.000064393 0.000267509 7 6 -0.000690263 0.000413190 0.000160312 8 1 -0.000038285 -0.000060459 -0.000025294 9 6 0.000568465 0.000146716 -0.000191593 10 6 0.000399241 -0.000015934 0.000132858 11 1 0.000029771 -0.000029135 -0.000000820 12 1 0.000064156 0.000028078 0.000027341 13 1 0.000089684 0.000043147 -0.000001478 14 1 0.000105549 0.000021381 0.000032311 15 8 -0.000014355 0.000086544 0.000004600 16 6 0.000124679 -0.000045921 -0.000132413 17 8 0.000028117 -0.000073102 -0.000088807 18 6 -0.000069133 -0.000175820 -0.000158075 19 6 -0.000183010 0.000028737 0.000214865 20 6 0.000650862 0.000208104 0.000131244 21 1 -0.000047955 -0.000268699 -0.000426124 22 8 0.000022749 -0.000002452 0.000018745 23 1 -0.000367987 -0.000185035 0.000398660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690263 RMS 0.000221411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000685013 RMS 0.000117695 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 16 17 18 20 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06082 -0.00180 0.00223 0.00528 0.00843 Eigenvalues --- 0.01163 0.01261 0.01445 0.01599 0.01869 Eigenvalues --- 0.02048 0.02334 0.02489 0.02593 0.02747 Eigenvalues --- 0.03409 0.03557 0.03827 0.03986 0.04474 Eigenvalues --- 0.05002 0.05216 0.05544 0.05692 0.06340 Eigenvalues --- 0.06414 0.07155 0.07263 0.07352 0.07828 Eigenvalues --- 0.08820 0.10713 0.11126 0.12181 0.13539 Eigenvalues --- 0.14245 0.15892 0.16606 0.17837 0.22809 Eigenvalues --- 0.26629 0.28929 0.30685 0.31184 0.31381 Eigenvalues --- 0.31559 0.34415 0.34784 0.35111 0.35678 Eigenvalues --- 0.37157 0.37434 0.38410 0.39454 0.39636 Eigenvalues --- 0.40227 0.42531 0.52973 0.60577 0.66600 Eigenvalues --- 0.73724 1.19119 1.20402 Eigenvectors required to have negative eigenvalues: R4 R13 D22 D4 A5 1 -0.20953 -0.20740 0.20261 -0.18821 0.18383 D10 D39 D83 A17 A14 1 0.18313 -0.18180 -0.17423 0.16592 -0.16225 RFO step: Lambda0=9.391259884D-07 Lambda=-1.80352176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04304519 RMS(Int)= 0.00226908 Iteration 2 RMS(Cart)= 0.00208199 RMS(Int)= 0.00117889 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00117887 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08340 -0.00012 0.00000 -0.00224 -0.00224 2.08116 R2 2.63300 -0.00058 0.00000 -0.00480 -0.00550 2.62750 R3 2.81795 -0.00054 0.00000 -0.01987 -0.02054 2.79742 R4 4.53122 0.00005 0.00000 -0.01713 -0.01597 4.51525 R5 2.07993 -0.00005 0.00000 -0.00034 -0.00034 2.07959 R6 2.64094 -0.00023 0.00000 -0.01574 -0.01556 2.62538 R7 2.08100 -0.00039 0.00000 -0.00185 -0.00198 2.07902 R8 2.63224 -0.00002 0.00000 -0.00182 -0.00174 2.63050 R9 5.11724 -0.00009 0.00000 0.00663 0.00746 5.12471 R10 5.83128 0.00000 0.00000 -0.09343 -0.09302 5.73826 R11 2.08308 0.00003 0.00000 -0.00016 -0.00016 2.08292 R12 2.81817 -0.00069 0.00000 -0.01604 -0.01669 2.80148 R13 4.52927 0.00009 0.00000 0.03442 0.03521 4.56447 R14 2.87879 -0.00020 0.00000 -0.00774 -0.00709 2.87170 R15 2.12803 -0.00004 0.00000 0.00102 0.00102 2.12904 R16 2.12108 -0.00005 0.00000 -0.00220 -0.00220 2.11888 R17 5.03515 0.00009 0.00000 0.06256 0.06139 5.09654 R18 2.12126 -0.00008 0.00000 0.00183 0.00183 2.12309 R19 2.12796 -0.00003 0.00000 -0.00104 -0.00104 2.12692 R20 5.01963 0.00023 0.00000 -0.07361 -0.07425 4.94538 R21 2.30653 -0.00002 0.00000 0.00005 0.00005 2.30658 R22 2.66269 0.00007 0.00000 0.00158 0.00150 2.66419 R23 2.81371 0.00010 0.00000 -0.00278 -0.00278 2.81093 R24 2.66217 0.00018 0.00000 0.00314 0.00309 2.66526 R25 2.66063 0.00041 0.00000 0.01633 0.01557 2.67620 R26 2.06455 0.00023 0.00000 0.01325 0.01331 2.07786 R27 2.81467 -0.00009 0.00000 -0.00019 -0.00015 2.81452 R28 2.30652 0.00003 0.00000 0.00009 0.00009 2.30661 R29 2.06376 0.00039 0.00000 0.02078 0.02031 2.08407 A1 2.09423 0.00002 0.00000 0.00765 0.00766 2.10189 A2 2.02855 0.00010 0.00000 0.01245 0.01292 2.04147 A3 1.42230 -0.00006 0.00000 -0.01884 -0.01922 1.40308 A4 2.09435 -0.00016 0.00000 -0.03604 -0.03722 2.05714 A5 2.15828 0.00008 0.00000 0.03073 0.03165 2.18993 A6 2.10736 -0.00009 0.00000 0.00285 0.00333 2.11069 A7 2.06315 0.00014 0.00000 -0.00568 -0.00696 2.05620 A8 2.10009 -0.00004 0.00000 0.00283 0.00363 2.10373 A9 2.10048 -0.00002 0.00000 -0.02448 -0.02493 2.07555 A10 2.06326 0.00002 0.00000 0.01811 0.01814 2.08139 A11 1.57253 0.00003 0.00000 0.01891 0.01897 1.59149 A12 2.10620 0.00002 0.00000 -0.00070 -0.00103 2.10517 A13 2.07103 0.00001 0.00000 -0.04420 -0.04408 2.02695 A14 0.91456 0.00007 0.00000 -0.00003 0.00010 0.91466 A15 2.09345 0.00010 0.00000 -0.00094 -0.00107 2.09238 A16 2.09319 -0.00021 0.00000 -0.00193 -0.00296 2.09023 A17 2.16237 -0.00004 0.00000 0.00180 0.00151 2.16388 A18 2.02882 0.00010 0.00000 0.00683 0.00797 2.03679 A19 1.42815 -0.00007 0.00000 0.02859 0.02906 1.45721 A20 1.98183 0.00010 0.00000 0.00795 0.00551 1.98734 A21 1.87553 -0.00006 0.00000 -0.01077 -0.00699 1.86854 A22 1.92166 -0.00005 0.00000 -0.00182 -0.00265 1.91901 A23 1.90362 -0.00005 0.00000 -0.00456 -0.00582 1.89780 A24 1.91864 0.00003 0.00000 -0.00095 0.00114 1.91979 A25 1.79576 0.00012 0.00000 -0.05163 -0.05117 1.74458 A26 1.85788 0.00001 0.00000 0.01011 0.00885 1.86673 A27 2.57434 -0.00008 0.00000 0.06539 0.06403 2.63837 A28 0.96844 -0.00007 0.00000 0.05860 0.05846 1.02690 A29 1.98157 0.00010 0.00000 0.00470 0.00203 1.98360 A30 1.92181 -0.00007 0.00000 -0.01437 -0.01490 1.90691 A31 1.87620 -0.00007 0.00000 0.01653 0.02110 1.89730 A32 1.91851 0.00006 0.00000 -0.00084 0.00144 1.91995 A33 1.90413 -0.00007 0.00000 0.00098 -0.00137 1.90275 A34 1.78943 0.00010 0.00000 0.05981 0.05957 1.84900 A35 1.85692 0.00004 0.00000 -0.00725 -0.00862 1.84830 A36 0.96830 -0.00004 0.00000 -0.08860 -0.08837 0.87993 A37 2.57952 -0.00003 0.00000 -0.07562 -0.07792 2.50160 A38 2.02825 0.00004 0.00000 0.00066 0.00070 2.02895 A39 2.35235 -0.00001 0.00000 0.00180 0.00183 2.35418 A40 1.90254 -0.00003 0.00000 -0.00243 -0.00251 1.90003 A41 1.88418 0.00011 0.00000 0.00420 0.00399 1.88817 A42 1.42614 0.00008 0.00000 -0.00121 -0.00137 1.42478 A43 1.56827 -0.00015 0.00000 -0.02206 -0.02171 1.54655 A44 2.07952 -0.00004 0.00000 0.01234 0.01201 2.09153 A45 1.86801 -0.00008 0.00000 0.00266 0.00267 1.87068 A46 2.10622 -0.00002 0.00000 0.00819 0.00826 2.11449 A47 2.19866 0.00015 0.00000 -0.00524 -0.00536 2.19330 A48 1.90279 -0.00006 0.00000 0.00035 0.00032 1.90311 A49 2.02856 0.00002 0.00000 -0.00134 -0.00134 2.02723 A50 2.35179 0.00004 0.00000 0.00105 0.00106 2.35285 A51 1.86717 0.00006 0.00000 -0.00452 -0.00446 1.86270 A52 2.20173 -0.00002 0.00000 0.00120 0.00067 2.20240 A53 2.10430 -0.00004 0.00000 -0.01181 -0.01185 2.09245 A54 1.12293 0.00001 0.00000 -0.01218 -0.01193 1.11100 A55 1.42812 -0.00017 0.00000 -0.01055 -0.01111 1.41701 A56 1.12426 -0.00005 0.00000 -0.02023 -0.02062 1.10363 A57 1.42350 -0.00015 0.00000 -0.03033 -0.03094 1.39256 D1 -0.01930 0.00002 0.00000 -0.02965 -0.02944 -0.04874 D2 2.95310 0.00008 0.00000 -0.02941 -0.02906 2.92404 D3 2.72561 -0.00006 0.00000 -0.07265 -0.07109 2.65452 D4 -0.58518 -0.00001 0.00000 -0.07241 -0.07071 -0.65589 D5 -1.77015 0.00004 0.00000 -0.03111 -0.03124 -1.80139 D6 1.20224 0.00009 0.00000 -0.03087 -0.03085 1.17139 D7 -2.96579 -0.00007 0.00000 0.08144 0.08123 -2.88456 D8 1.21060 -0.00004 0.00000 0.08967 0.08996 1.30056 D9 -0.80603 0.00000 0.00000 0.08461 0.08473 -0.72130 D10 0.55808 0.00003 0.00000 0.12340 0.12209 0.68017 D11 -1.54871 0.00006 0.00000 0.13164 0.13082 -1.41790 D12 2.71784 0.00010 0.00000 0.12657 0.12558 2.84342 D13 -2.21618 0.00002 0.00000 -0.00661 -0.00671 -2.22289 D14 -0.11297 0.00002 0.00000 -0.00345 -0.00379 -0.11676 D15 -2.96980 -0.00010 0.00000 0.08285 0.08269 -2.88711 D16 -0.00122 0.00003 0.00000 0.03716 0.03802 0.03680 D17 -0.80847 -0.00007 0.00000 0.03244 0.03293 -0.77554 D18 0.00332 -0.00005 0.00000 0.08309 0.08305 0.08637 D19 2.97190 0.00008 0.00000 0.03740 0.03838 3.01028 D20 2.16465 -0.00002 0.00000 0.03268 0.03329 2.19794 D21 -2.95388 -0.00006 0.00000 -0.03915 -0.04004 -2.99391 D22 0.58910 -0.00005 0.00000 -0.05192 -0.05315 0.53595 D23 -1.19256 -0.00010 0.00000 0.00146 0.00120 -1.19135 D24 0.01411 0.00006 0.00000 -0.08744 -0.08789 -0.07379 D25 -2.72609 0.00007 0.00000 -0.10021 -0.10101 -2.82711 D26 1.77543 0.00002 0.00000 -0.04682 -0.04666 1.72878 D27 -1.80632 0.00003 0.00000 -0.02914 -0.02977 -1.83609 D28 1.73666 0.00004 0.00000 -0.04191 -0.04289 1.69377 D29 -0.04500 -0.00001 0.00000 0.01147 0.01147 -0.03353 D30 -1.87574 -0.00002 0.00000 -0.00560 -0.00571 -1.88145 D31 -0.00410 -0.00008 0.00000 0.00054 0.00049 -0.00361 D32 2.30250 -0.00003 0.00000 -0.01636 -0.01654 2.28596 D33 0.30981 -0.00002 0.00000 -0.03954 -0.03937 0.27045 D34 2.18145 -0.00008 0.00000 -0.03341 -0.03316 2.14828 D35 -1.79513 -0.00003 0.00000 -0.05031 -0.05020 -1.84534 D36 2.19888 0.00002 0.00000 -0.01259 -0.01264 2.18624 D37 -2.21267 -0.00004 0.00000 -0.00645 -0.00643 -2.21911 D38 0.09393 0.00002 0.00000 -0.02335 -0.02347 0.07046 D39 -0.56501 0.00006 0.00000 0.10487 0.10478 -0.46023 D40 -2.72451 -0.00004 0.00000 0.11358 0.11277 -2.61174 D41 1.54273 -0.00001 0.00000 0.12052 0.11930 1.66203 D42 2.96362 0.00007 0.00000 0.09419 0.09399 3.05761 D43 0.80412 -0.00004 0.00000 0.10290 0.10198 0.90610 D44 -1.21183 -0.00001 0.00000 0.10985 0.10851 -1.10332 D45 0.09816 0.00002 0.00000 -0.02502 -0.02499 0.07317 D46 2.20536 0.00009 0.00000 -0.00585 -0.00530 2.20006 D47 0.00397 -0.00001 0.00000 -0.12938 -0.12991 -0.12594 D48 2.16526 0.00003 0.00000 -0.14546 -0.14684 2.01843 D49 -2.08798 0.00007 0.00000 -0.15410 -0.15719 -2.24516 D50 1.16128 0.00004 0.00000 -0.06839 -0.06858 1.09270 D51 2.09487 -0.00004 0.00000 -0.14108 -0.13929 1.95558 D52 -2.02702 -0.00001 0.00000 -0.15716 -0.15622 -2.18324 D53 0.00293 0.00003 0.00000 -0.16580 -0.16657 -0.16364 D54 -3.03100 0.00000 0.00000 -0.08008 -0.07796 -3.10896 D55 -2.15744 -0.00004 0.00000 -0.13206 -0.13134 -2.28878 D56 0.00386 0.00000 0.00000 -0.14813 -0.14827 -0.14441 D57 2.03381 0.00004 0.00000 -0.15678 -0.15862 1.87519 D58 -1.00012 0.00000 0.00000 -0.07106 -0.07001 -1.07013 D59 -1.15148 -0.00007 0.00000 -0.08440 -0.08457 -1.23605 D60 1.00981 -0.00004 0.00000 -0.10047 -0.10150 0.90832 D61 3.03976 0.00000 0.00000 -0.10911 -0.11185 2.92791 D62 0.00583 -0.00003 0.00000 -0.02340 -0.02324 -0.01741 D63 0.94989 0.00001 0.00000 0.02775 0.02691 0.97680 D64 -2.37668 -0.00002 0.00000 0.10913 0.11351 -2.26318 D65 2.79099 -0.00004 0.00000 0.06291 0.06083 2.85182 D66 -0.96181 0.00009 0.00000 0.01603 0.01618 -0.94563 D67 -2.80686 0.00008 0.00000 0.05936 0.06299 -2.74388 D68 2.37149 0.00002 0.00000 0.14658 0.13833 2.50982 D69 -3.12010 -0.00008 0.00000 -0.02348 -0.02345 3.13964 D70 0.01249 -0.00006 0.00000 -0.02059 -0.02061 -0.00812 D71 -1.63944 -0.00001 0.00000 0.00158 0.00180 -1.63764 D72 3.12026 0.00010 0.00000 0.02573 0.02567 -3.13725 D73 0.43873 -0.00002 0.00000 0.01668 0.01653 0.45526 D74 1.51353 -0.00004 0.00000 -0.00205 -0.00178 1.51176 D75 -0.00995 0.00008 0.00000 0.02210 0.02209 0.01214 D76 -2.69148 -0.00005 0.00000 0.01305 0.01295 -2.67853 D77 -0.01031 0.00003 0.00000 0.01158 0.01157 0.00126 D78 3.12321 0.00004 0.00000 0.01849 0.01852 -3.14146 D79 -1.41519 -0.00010 0.00000 -0.00616 -0.00603 -1.42123 D80 2.21797 -0.00011 0.00000 0.02889 0.02899 2.24695 D81 0.00348 -0.00006 0.00000 -0.01441 -0.01444 -0.01096 D82 -2.64654 -0.00007 0.00000 0.02064 0.02058 -2.62596 D83 2.65368 0.00002 0.00000 0.00000 0.00001 2.65369 D84 0.00365 0.00000 0.00000 0.03505 0.03503 0.03868 D85 -0.04793 -0.00001 0.00000 0.01201 0.01205 -0.03588 D86 -0.57962 0.00009 0.00000 0.00768 0.00778 -0.57183 D87 -1.75810 -0.00007 0.00000 -0.00003 0.00017 -1.75793 D88 -2.28979 0.00003 0.00000 -0.00436 -0.00409 -2.29389 D89 1.93572 -0.00014 0.00000 -0.01412 -0.01399 1.92172 D90 1.40403 -0.00005 0.00000 -0.01845 -0.01826 1.38577 D91 0.00407 0.00002 0.00000 0.00227 0.00229 0.00636 D92 2.68711 0.00004 0.00000 -0.02617 -0.02602 2.66108 D93 -3.12733 0.00001 0.00000 -0.00644 -0.00649 -3.13382 D94 -0.44429 0.00002 0.00000 -0.03488 -0.03480 -0.47909 D95 -1.93211 0.00008 0.00000 -0.03569 -0.03554 -1.96765 D96 -1.39853 0.00000 0.00000 -0.03774 -0.03757 -1.43611 D97 1.76137 0.00005 0.00000 0.00117 0.00114 1.76250 D98 2.29494 -0.00004 0.00000 -0.00088 -0.00090 2.29405 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.210711 0.001800 NO RMS Displacement 0.043114 0.001200 NO Predicted change in Energy=-5.636872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036776 -0.027399 -0.032064 2 1 0 0.070440 -0.231261 1.049682 3 6 0 1.133695 0.532255 -0.677675 4 1 0 2.033805 0.822543 -0.115023 5 6 0 1.141692 0.524342 -2.066920 6 1 0 2.084219 0.732736 -2.594734 7 6 0 0.046336 0.004241 -2.750553 8 1 0 0.096835 -0.136574 -3.842589 9 6 0 -1.299505 0.176662 -0.635463 10 6 0 -1.307072 0.099783 -2.153136 11 1 0 -1.650242 1.200781 -0.323237 12 1 0 -2.028061 -0.562147 -0.210495 13 1 0 -1.923755 -0.776635 -2.490509 14 1 0 -1.819406 1.013771 -2.564155 15 8 0 2.256513 -2.372949 -3.628460 16 6 0 1.694316 -2.278340 -2.549191 17 8 0 2.509483 -2.416497 -1.407247 18 6 0 0.290576 -2.050097 -2.113280 19 6 0 1.694191 -2.276488 -0.264921 20 6 0 0.288853 -2.038869 -0.697143 21 1 0 -0.557124 -2.334575 -2.753198 22 8 0 2.258088 -2.371676 0.813431 23 1 0 -0.545973 -2.344582 -0.044555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101302 0.000000 3 C 1.390416 2.167309 0.000000 4 H 2.171959 2.514327 1.100474 0.000000 5 C 2.380315 3.381084 1.389291 2.166724 0.000000 6 H 3.367062 4.273917 2.149141 2.481849 1.100169 7 C 2.718690 3.807601 2.399577 3.400833 1.391999 8 H 3.812562 4.893258 3.396924 4.308886 2.163685 9 C 1.480331 2.209721 2.459408 3.434963 2.851209 10 C 2.514171 3.502168 2.884677 3.979667 2.486791 11 H 2.106950 2.626100 2.884936 3.709261 3.360490 12 H 2.140408 2.470069 3.378264 4.292462 3.830679 13 H 3.232490 4.099658 3.787817 4.884934 3.356923 14 H 3.307709 4.263971 3.537155 4.569688 3.042184 15 O 4.833519 5.590238 4.290462 4.754473 3.474986 16 C 3.761663 4.447403 3.422910 3.956754 2.897068 17 O 3.703133 4.093982 3.334698 3.519587 3.309766 18 C 2.913277 3.655264 3.072516 3.909468 2.711878 19 C 2.803506 2.923644 2.893710 3.121185 3.375960 20 C 2.133514 2.523202 2.706439 3.401676 3.028807 21 H 3.616677 4.390861 3.922420 4.862126 3.395638 22 O 3.338371 3.069689 3.452604 3.333971 4.234345 23 H 2.389370 2.458341 3.390916 4.085449 3.894727 6 7 8 9 10 6 H 0.000000 7 C 2.169780 0.000000 8 H 2.502505 1.102235 0.000000 9 C 3.949373 2.512891 3.511914 0.000000 10 C 3.478001 1.482481 2.209315 1.519638 0.000000 11 H 4.396016 3.194048 4.150498 1.126642 2.162982 12 H 4.926678 3.328034 4.229468 1.121262 2.175277 13 H 4.284030 2.135100 2.514077 2.177075 1.123488 14 H 3.913847 2.129528 2.574814 2.165849 1.125520 15 O 3.277736 3.362534 3.116317 5.301303 4.581499 16 C 3.036556 2.822510 2.968498 4.318837 3.849761 17 O 3.392439 3.705608 4.117014 4.672099 4.631858 18 C 3.345610 2.164735 2.586429 3.109784 2.678816 19 C 3.825647 3.754400 4.464357 3.888117 4.268443 20 C 3.808672 2.906820 3.680954 2.726767 3.039856 21 H 4.050950 2.415416 2.538827 3.367824 2.616982 22 O 4.613370 4.820665 5.598679 4.609749 5.255378 23 H 4.784475 3.631835 4.439995 2.696971 3.316671 11 12 13 14 15 11 H 0.000000 12 H 1.806481 0.000000 13 H 2.946532 2.292454 0.000000 14 H 2.255062 2.840206 1.794956 0.000000 15 O 6.241697 5.772267 4.617120 5.405158 0.000000 16 C 5.314623 4.719206 3.917779 4.815024 1.220589 17 O 5.618104 5.045803 4.849350 5.643089 2.235996 18 C 4.187988 3.348233 2.582106 3.747346 2.502981 19 C 4.824938 4.098424 4.504701 5.334571 3.411585 20 C 3.794104 2.790272 3.115289 4.153203 3.546254 21 H 4.427003 3.430815 2.088986 3.583366 2.946882 22 O 5.415673 4.763811 5.563091 6.284528 4.441891 23 H 3.723798 2.324047 3.215498 4.387317 4.549628 16 17 18 19 20 16 C 0.000000 17 O 1.409830 0.000000 18 C 1.487480 2.357175 0.000000 19 C 2.284271 1.410395 2.331913 0.000000 20 C 2.337254 2.361790 1.416183 1.489381 0.000000 21 H 2.261363 3.349981 1.099554 3.356086 2.242873 22 O 3.410832 2.235312 3.541208 1.220608 2.504093 23 H 3.361024 3.346328 2.250813 2.252006 1.102844 21 22 23 21 H 0.000000 22 O 4.543967 0.000000 23 H 2.708685 2.932513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306464 1.347608 0.263721 2 1 0 1.159568 2.430466 0.126949 3 6 0 0.874286 0.719643 1.426536 4 1 0 0.421336 1.297171 2.246499 5 6 0 0.841797 -0.669208 1.439492 6 1 0 0.285356 -1.180938 2.238790 7 6 0 1.279430 -1.370377 0.319447 8 1 0 1.129883 -2.460861 0.261139 9 6 0 2.414754 0.719931 -0.490662 10 6 0 2.344749 -0.797368 -0.537586 11 1 0 3.373583 1.022413 0.017741 12 1 0 2.451830 1.134425 -1.531839 13 1 0 2.194557 -1.142640 -1.596102 14 1 0 3.335884 -1.220504 -0.212926 15 8 0 -1.970915 -2.200900 0.091123 16 6 0 -1.478288 -1.132091 -0.232617 17 8 0 -2.151849 0.024583 0.210147 18 6 0 -0.288240 -0.721905 -1.025163 19 6 0 -1.442003 1.151799 -0.253227 20 6 0 -0.257676 0.693933 -1.031678 21 1 0 0.129103 -1.375777 -1.804453 22 8 0 -1.903272 2.240292 0.050575 23 1 0 0.155547 1.332657 -1.830140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571965 0.8662126 0.6552994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3050257173 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499998928333E-01 A.U. after 15 cycles Convg = 0.3561D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271282 -0.004633784 0.005164183 2 1 0.000014202 0.000730219 0.001159912 3 6 0.008958771 0.001001534 0.002216061 4 1 0.000741600 -0.000832498 0.000124574 5 6 0.007084267 0.000524055 -0.005011464 6 1 -0.000214353 0.003284165 -0.002474701 7 6 0.002963658 -0.003762863 -0.000712346 8 1 0.000044842 -0.001419174 0.000195343 9 6 -0.009823356 -0.000234126 0.000366574 10 6 -0.008168660 0.001051140 -0.001831152 11 1 -0.001090566 -0.000026144 0.000600184 12 1 -0.001329035 -0.000282456 -0.000176854 13 1 -0.001962388 0.000506662 0.000232623 14 1 0.000688212 0.000809249 -0.000151905 15 8 0.000080684 -0.000047887 0.000134186 16 6 -0.001116320 -0.001414932 0.002322530 17 8 -0.000097164 0.000704498 0.000488009 18 6 -0.003065751 0.003497266 0.001020781 19 6 0.000848359 -0.000235263 -0.001876258 20 6 -0.003563608 -0.000318631 0.001017130 21 1 0.004782003 -0.000072838 0.002236131 22 8 -0.000154285 -0.000329864 -0.000235887 23 1 0.004107606 0.001501672 -0.004807654 ------------------------------------------------------------------- Cartesian Forces: Max 0.009823356 RMS 0.002830202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009529425 RMS 0.001610919 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 24 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06127 0.00064 0.00210 0.00667 0.00844 Eigenvalues --- 0.01166 0.01260 0.01451 0.01599 0.01869 Eigenvalues --- 0.02046 0.02333 0.02486 0.02592 0.02749 Eigenvalues --- 0.03405 0.03583 0.03831 0.03979 0.04472 Eigenvalues --- 0.04992 0.05203 0.05524 0.05651 0.06329 Eigenvalues --- 0.06384 0.07146 0.07240 0.07365 0.07718 Eigenvalues --- 0.08783 0.10972 0.11122 0.12177 0.13319 Eigenvalues --- 0.14212 0.15831 0.16552 0.17812 0.22754 Eigenvalues --- 0.26803 0.28875 0.30685 0.31155 0.31375 Eigenvalues --- 0.31516 0.34415 0.34768 0.35141 0.35660 Eigenvalues --- 0.37158 0.37449 0.38382 0.39401 0.39716 Eigenvalues --- 0.40298 0.42514 0.52966 0.60539 0.66771 Eigenvalues --- 0.73682 1.19119 1.20402 Eigenvectors required to have negative eigenvalues: R4 R13 D22 D4 D10 1 -0.21818 -0.19906 0.19519 -0.19439 0.19190 A5 D39 D83 A17 D17 1 0.18848 -0.17179 -0.16857 0.16621 0.16409 RFO step: Lambda0=1.801280203D-04 Lambda=-2.58461821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02448387 RMS(Int)= 0.00050934 Iteration 2 RMS(Cart)= 0.00045520 RMS(Int)= 0.00028947 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00028947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08116 0.00100 0.00000 0.00160 0.00160 2.08276 R2 2.62750 0.00868 0.00000 0.00638 0.00620 2.63371 R3 2.79742 0.00953 0.00000 0.02032 0.02025 2.81767 R4 4.51525 -0.00165 0.00000 0.00563 0.00582 4.52107 R5 2.07959 0.00045 0.00000 -0.00006 -0.00006 2.07953 R6 2.62538 0.00543 0.00000 0.01728 0.01723 2.64261 R7 2.07902 0.00151 0.00000 0.00035 0.00027 2.07929 R8 2.63050 0.00432 0.00000 0.00154 0.00161 2.63211 R9 5.12471 0.00157 0.00000 -0.00548 -0.00552 5.11918 R10 5.73826 0.00038 0.00000 0.08144 0.08167 5.81993 R11 2.08292 -0.00001 0.00000 0.00031 0.00031 2.08323 R12 2.80148 0.00884 0.00000 0.01637 0.01628 2.81777 R13 4.56447 -0.00151 0.00000 -0.01634 -0.01623 4.54824 R14 2.87170 0.00272 0.00000 0.00660 0.00675 2.87845 R15 2.12904 0.00048 0.00000 -0.00031 -0.00031 2.12873 R16 2.11888 0.00098 0.00000 0.00091 0.00091 2.11979 R17 5.09654 0.00004 0.00000 -0.05032 -0.05053 5.04601 R18 2.12309 0.00061 0.00000 -0.00078 -0.00078 2.12231 R19 2.12692 0.00040 0.00000 0.00029 0.00029 2.12721 R20 4.94538 -0.00060 0.00000 0.06087 0.06081 5.00619 R21 2.30658 -0.00008 0.00000 -0.00010 -0.00010 2.30648 R22 2.66419 -0.00069 0.00000 -0.00084 -0.00092 2.66327 R23 2.81093 -0.00110 0.00000 0.00248 0.00249 2.81342 R24 2.66526 -0.00135 0.00000 -0.00268 -0.00275 2.66251 R25 2.67620 -0.00325 0.00000 -0.01467 -0.01468 2.66152 R26 2.07786 -0.00262 0.00000 -0.01323 -0.01327 2.06458 R27 2.81452 0.00023 0.00000 -0.00050 -0.00046 2.81406 R28 2.30661 -0.00025 0.00000 -0.00006 -0.00006 2.30656 R29 2.08407 -0.00308 0.00000 -0.01815 -0.01823 2.06585 A1 2.10189 -0.00076 0.00000 -0.00580 -0.00579 2.09610 A2 2.04147 -0.00131 0.00000 -0.01033 -0.01022 2.03124 A3 1.40308 0.00114 0.00000 0.02021 0.02005 1.42313 A4 2.05714 0.00245 0.00000 0.02760 0.02716 2.08430 A5 2.18993 -0.00139 0.00000 -0.02539 -0.02512 2.16481 A6 2.11069 0.00090 0.00000 -0.00203 -0.00186 2.10883 A7 2.05620 -0.00168 0.00000 0.00569 0.00517 2.06137 A8 2.10373 0.00076 0.00000 -0.00282 -0.00249 2.10123 A9 2.07555 0.00063 0.00000 0.02012 0.01999 2.09555 A10 2.08139 -0.00125 0.00000 -0.01557 -0.01564 2.06575 A11 1.59149 -0.00093 0.00000 -0.01854 -0.01854 1.57295 A12 2.10517 0.00060 0.00000 0.00307 0.00264 2.10781 A13 2.02695 0.00115 0.00000 0.03548 0.03550 2.06245 A14 0.91466 -0.00073 0.00000 0.00630 0.00629 0.92095 A15 2.09238 -0.00104 0.00000 0.00052 0.00025 2.09263 A16 2.09023 0.00302 0.00000 0.01220 0.01212 2.10235 A17 2.16388 -0.00057 0.00000 -0.01044 -0.01078 2.15310 A18 2.03679 -0.00172 0.00000 -0.01068 -0.01037 2.02643 A19 1.45721 0.00042 0.00000 -0.02485 -0.02471 1.43250 A20 1.98734 -0.00149 0.00000 -0.00594 -0.00643 1.98091 A21 1.86854 0.00116 0.00000 0.00025 0.00105 1.86959 A22 1.91901 0.00076 0.00000 0.00583 0.00574 1.92475 A23 1.89780 0.00061 0.00000 0.00361 0.00335 1.90115 A24 1.91979 -0.00029 0.00000 0.00127 0.00153 1.92132 A25 1.74458 -0.00134 0.00000 0.01206 0.01210 1.75669 A26 1.86673 -0.00067 0.00000 -0.00512 -0.00530 1.86144 A27 2.63837 0.00078 0.00000 -0.01774 -0.01795 2.62042 A28 1.02690 0.00151 0.00000 -0.02126 -0.02130 1.00561 A29 1.98360 -0.00058 0.00000 -0.00023 -0.00079 1.98281 A30 1.90691 0.00052 0.00000 0.00994 0.00999 1.91690 A31 1.89730 0.00086 0.00000 -0.01309 -0.01210 1.88521 A32 1.91995 -0.00107 0.00000 -0.00398 -0.00364 1.91631 A33 1.90275 0.00052 0.00000 0.00206 0.00150 1.90426 A34 1.84900 -0.00125 0.00000 -0.02197 -0.02198 1.82702 A35 1.84830 -0.00020 0.00000 0.00555 0.00530 1.85360 A36 0.87993 0.00128 0.00000 0.04789 0.04776 0.92769 A37 2.50160 0.00082 0.00000 0.03412 0.03306 2.53466 A38 2.02895 -0.00037 0.00000 -0.00103 -0.00105 2.02790 A39 2.35418 -0.00004 0.00000 -0.00084 -0.00085 2.35333 A40 1.90003 0.00040 0.00000 0.00187 0.00189 1.90193 A41 1.88817 -0.00093 0.00000 -0.00333 -0.00340 1.88477 A42 1.42478 -0.00146 0.00000 0.00214 0.00215 1.42693 A43 1.54655 0.00150 0.00000 0.01740 0.01756 1.56411 A44 2.09153 0.00109 0.00000 -0.01079 -0.01105 2.08048 A45 1.87068 0.00039 0.00000 -0.00234 -0.00238 1.86830 A46 2.11449 0.00023 0.00000 -0.00725 -0.00728 2.10720 A47 2.19330 -0.00120 0.00000 0.00532 0.00537 2.19867 A48 1.90311 0.00038 0.00000 -0.00069 -0.00064 1.90248 A49 2.02723 -0.00022 0.00000 0.00114 0.00111 2.02833 A50 2.35285 -0.00016 0.00000 -0.00046 -0.00049 2.35235 A51 1.86270 -0.00024 0.00000 0.00461 0.00456 1.86726 A52 2.20240 -0.00088 0.00000 -0.00697 -0.00707 2.19533 A53 2.09245 0.00080 0.00000 0.01376 0.01367 2.10612 A54 1.11100 0.00014 0.00000 0.01265 0.01265 1.12365 A55 1.41701 0.00201 0.00000 0.00635 0.00607 1.42308 A56 1.10363 0.00042 0.00000 0.01565 0.01552 1.11915 A57 1.39256 0.00224 0.00000 0.03280 0.03283 1.42539 D1 -0.04874 0.00002 0.00000 0.01841 0.01850 -0.03024 D2 2.92404 -0.00010 0.00000 0.02375 0.02384 2.94788 D3 2.65452 0.00068 0.00000 0.04476 0.04535 2.69987 D4 -0.65589 0.00057 0.00000 0.05011 0.05069 -0.60520 D5 -1.80139 0.00003 0.00000 0.01288 0.01300 -1.78839 D6 1.17139 -0.00008 0.00000 0.01822 0.01834 1.18973 D7 -2.88456 0.00033 0.00000 -0.03647 -0.03645 -2.92101 D8 1.30056 -0.00032 0.00000 -0.03754 -0.03744 1.26312 D9 -0.72130 -0.00056 0.00000 -0.03463 -0.03472 -0.75602 D10 0.68017 -0.00040 0.00000 -0.06263 -0.06299 0.61717 D11 -1.41790 -0.00106 0.00000 -0.06369 -0.06398 -1.48188 D12 2.84342 -0.00129 0.00000 -0.06078 -0.06126 2.78216 D13 -2.22289 0.00020 0.00000 0.02241 0.02242 -2.20047 D14 -0.11676 -0.00022 0.00000 0.02415 0.02383 -0.09294 D15 -2.88711 -0.00064 0.00000 -0.07356 -0.07349 -2.96060 D16 0.03680 -0.00064 0.00000 -0.03437 -0.03391 0.00288 D17 -0.77554 0.00035 0.00000 -0.03613 -0.03582 -0.81136 D18 0.08637 -0.00074 0.00000 -0.06817 -0.06812 0.01826 D19 3.01028 -0.00074 0.00000 -0.02897 -0.02854 2.98174 D20 2.19794 0.00025 0.00000 -0.03073 -0.03044 2.16750 D21 -2.99391 0.00096 0.00000 0.03129 0.03109 -2.96282 D22 0.53595 0.00058 0.00000 0.02768 0.02744 0.56339 D23 -1.19135 0.00027 0.00000 -0.01138 -0.01132 -1.20267 D24 -0.07379 0.00095 0.00000 0.07328 0.07315 -0.00063 D25 -2.82711 0.00057 0.00000 0.06967 0.06950 -2.75761 D26 1.72878 0.00026 0.00000 0.03061 0.03074 1.75951 D27 -1.83609 0.00015 0.00000 0.02490 0.02476 -1.81133 D28 1.69377 -0.00023 0.00000 0.02129 0.02110 1.71488 D29 -0.03353 -0.00054 0.00000 -0.01778 -0.01766 -0.05119 D30 -1.88145 0.00043 0.00000 0.02119 0.02101 -1.86043 D31 -0.00361 0.00069 0.00000 0.01584 0.01570 0.01209 D32 2.28596 0.00083 0.00000 0.03029 0.03012 2.31607 D33 0.27045 0.00101 0.00000 0.04583 0.04577 0.31622 D34 2.14828 0.00127 0.00000 0.04049 0.04045 2.18874 D35 -1.84534 0.00141 0.00000 0.05494 0.05487 -1.79046 D36 2.18624 0.00087 0.00000 0.02855 0.02850 2.21474 D37 -2.21911 0.00113 0.00000 0.02320 0.02319 -2.19592 D38 0.07046 0.00127 0.00000 0.03766 0.03761 0.10806 D39 -0.46023 -0.00077 0.00000 -0.04040 -0.04065 -0.50088 D40 -2.61174 0.00064 0.00000 -0.04256 -0.04291 -2.65465 D41 1.66203 0.00013 0.00000 -0.04738 -0.04791 1.61413 D42 3.05761 -0.00124 0.00000 -0.04613 -0.04625 3.01136 D43 0.90610 0.00017 0.00000 -0.04829 -0.04850 0.85759 D44 -1.10332 -0.00034 0.00000 -0.05310 -0.05350 -1.15682 D45 0.07317 0.00124 0.00000 0.03913 0.03909 0.11226 D46 2.20006 0.00009 0.00000 0.01885 0.01927 2.21933 D47 -0.12594 0.00045 0.00000 0.05399 0.05372 -0.07222 D48 2.01843 -0.00010 0.00000 0.06380 0.06344 2.08187 D49 -2.24516 -0.00064 0.00000 0.06943 0.06864 -2.17653 D50 1.09270 -0.00107 0.00000 0.01830 0.01827 1.11098 D51 1.95558 0.00139 0.00000 0.05305 0.05328 2.00886 D52 -2.18324 0.00085 0.00000 0.06286 0.06300 -2.12023 D53 -0.16364 0.00030 0.00000 0.06849 0.06820 -0.09544 D54 -3.10896 -0.00013 0.00000 0.01736 0.01783 -3.09113 D55 -2.28878 0.00077 0.00000 0.04969 0.04971 -2.23907 D56 -0.14441 0.00023 0.00000 0.05950 0.05943 -0.08498 D57 1.87519 -0.00032 0.00000 0.06513 0.06463 1.93981 D58 -1.07013 -0.00075 0.00000 0.01400 0.01426 -1.05587 D59 -1.23605 0.00195 0.00000 0.03090 0.03087 -1.20519 D60 0.90832 0.00141 0.00000 0.04071 0.04059 0.94890 D61 2.92791 0.00087 0.00000 0.04634 0.04578 2.97369 D62 -0.01741 0.00043 0.00000 -0.00479 -0.00458 -0.02199 D63 0.97680 0.00026 0.00000 0.00416 0.00419 0.98098 D64 -2.26318 0.00125 0.00000 -0.03619 -0.03540 -2.29858 D65 2.85182 0.00069 0.00000 -0.00121 -0.00113 2.85069 D66 -0.94563 -0.00110 0.00000 0.00858 0.00856 -0.93707 D67 -2.74388 -0.00081 0.00000 -0.00832 -0.00758 -2.75145 D68 2.50982 -0.00150 0.00000 -0.06024 -0.06203 2.44779 D69 3.13964 0.00071 0.00000 0.01286 0.01287 -3.13068 D70 -0.00812 0.00068 0.00000 0.01206 0.01203 0.00391 D71 -1.63764 0.00038 0.00000 0.00814 0.00827 -1.62937 D72 -3.13725 -0.00068 0.00000 -0.01140 -0.01141 3.13452 D73 0.45526 0.00081 0.00000 -0.00459 -0.00470 0.45056 D74 1.51176 0.00042 0.00000 0.00915 0.00933 1.52109 D75 0.01214 -0.00063 0.00000 -0.01038 -0.01034 0.00180 D76 -2.67853 0.00085 0.00000 -0.00358 -0.00364 -2.68217 D77 0.00126 -0.00046 0.00000 -0.00919 -0.00918 -0.00793 D78 -3.14146 -0.00075 0.00000 -0.01421 -0.01411 3.12762 D79 -1.42123 0.00143 0.00000 -0.00335 -0.00340 -1.42462 D80 2.24695 0.00175 0.00000 -0.03022 -0.03017 2.21678 D81 -0.01096 0.00034 0.00000 0.00459 0.00453 -0.00643 D82 -2.62596 0.00066 0.00000 -0.02228 -0.02225 -2.64821 D83 2.65369 -0.00073 0.00000 -0.00691 -0.00699 2.64670 D84 0.03868 -0.00041 0.00000 -0.03378 -0.03376 0.00492 D85 -0.03588 -0.00069 0.00000 -0.01925 -0.01926 -0.05514 D86 -0.57183 -0.00190 0.00000 -0.01978 -0.01970 -0.59153 D87 -1.75793 0.00036 0.00000 -0.00972 -0.00971 -1.76765 D88 -2.29389 -0.00085 0.00000 -0.01025 -0.01015 -2.30403 D89 1.92172 0.00161 0.00000 0.00138 0.00137 1.92309 D90 1.38577 0.00040 0.00000 0.00085 0.00093 1.38671 D91 0.00636 0.00006 0.00000 0.00268 0.00272 0.00908 D92 2.66108 -0.00081 0.00000 0.02026 0.02054 2.68162 D93 -3.13382 0.00043 0.00000 0.00902 0.00894 -3.12488 D94 -0.47909 -0.00045 0.00000 0.02661 0.02676 -0.45233 D95 -1.96765 -0.00101 0.00000 0.01989 0.01987 -1.94778 D96 -1.43611 0.00030 0.00000 0.01704 0.01678 -1.41932 D97 1.76250 -0.00029 0.00000 -0.00660 -0.00666 1.75585 D98 2.29405 0.00102 0.00000 -0.00946 -0.00975 2.28430 Item Value Threshold Converged? Maximum Force 0.009529 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.090733 0.001800 NO RMS Displacement 0.024472 0.001200 NO Predicted change in Energy=-1.399890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040727 -0.012178 -0.036042 2 1 0 0.079488 -0.203067 1.048757 3 6 0 1.149886 0.518223 -0.692421 4 1 0 2.063099 0.778517 -0.136309 5 6 0 1.147082 0.524738 -2.090810 6 1 0 2.065653 0.774288 -2.642748 7 6 0 0.037048 0.005230 -2.752608 8 1 0 0.073975 -0.159135 -3.842059 9 6 0 -1.315585 0.165054 -0.629533 10 6 0 -1.322950 0.119724 -2.152053 11 1 0 -1.696481 1.170025 -0.292038 12 1 0 -2.023330 -0.601741 -0.217909 13 1 0 -1.967673 -0.729771 -2.504179 14 1 0 -1.799578 1.060193 -2.546368 15 8 0 2.282032 -2.385545 -3.606054 16 6 0 1.712861 -2.283182 -2.531219 17 8 0 2.520927 -2.416593 -1.384274 18 6 0 0.304983 -2.049955 -2.106948 19 6 0 1.693697 -2.284576 -0.251410 20 6 0 0.293612 -2.045157 -0.698586 21 1 0 -0.527711 -2.334396 -2.754510 22 8 0 2.243484 -2.391448 0.833080 23 1 0 -0.550566 -2.330223 -0.065194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102148 0.000000 3 C 1.393697 2.167420 0.000000 4 H 2.173762 2.510498 1.100442 0.000000 5 C 2.394655 3.395046 1.398407 2.173377 0.000000 6 H 3.393195 4.304333 2.169787 2.506444 1.100311 7 C 2.716625 3.807304 2.397070 3.398217 1.392853 8 H 3.808999 4.891017 3.396560 4.309106 2.164744 9 C 1.491048 2.213233 2.491431 3.469166 2.886075 10 C 2.520817 3.509446 2.899008 3.995318 2.503767 11 H 2.116844 2.614800 2.947364 3.783117 3.426051 12 H 2.154296 2.487012 3.398350 4.314009 3.850743 13 H 3.261949 4.134204 3.815643 4.912115 3.383248 14 H 3.292178 4.248722 3.525647 4.561579 3.029365 15 O 4.837490 5.593003 4.266484 4.700889 3.471862 16 C 3.765555 4.450957 3.397939 3.902853 2.898013 17 O 3.708144 4.096335 3.312335 3.460600 3.322359 18 C 2.917366 3.663376 3.051277 3.869709 2.708955 19 C 2.818242 2.937480 2.888928 3.087434 3.402121 20 C 2.153118 2.548009 2.702621 3.379404 3.044841 21 H 3.620205 4.401828 3.899228 4.822603 3.379360 22 O 3.356849 3.085191 3.462556 3.319779 4.272630 23 H 2.392448 2.482468 3.376180 4.062089 3.890492 6 7 8 9 10 6 H 0.000000 7 C 2.172270 0.000000 8 H 2.505277 1.102399 0.000000 9 C 3.982081 2.522421 3.515152 0.000000 10 C 3.485953 1.491097 2.210267 1.523212 0.000000 11 H 4.453773 3.227426 4.183758 1.126478 2.168482 12 H 4.949049 3.322390 4.210588 1.121745 2.179898 13 H 4.306868 2.149617 2.506765 2.177206 1.123076 14 H 3.876989 2.128069 2.583752 2.170202 1.125673 15 O 3.310487 3.388824 3.144538 5.320534 4.624542 16 C 3.079776 2.845030 2.985938 4.333792 3.890228 17 O 3.460166 3.729238 4.138164 4.685441 4.668809 18 C 3.370963 2.170819 2.576660 3.116932 2.712879 19 C 3.900448 3.774081 4.475909 3.898647 4.300380 20 C 3.856055 2.913575 3.672430 2.734834 3.067988 21 H 4.049931 2.406825 2.505304 3.373947 2.649163 22 O 4.704773 4.844542 5.616664 4.619731 5.285495 23 H 4.808989 3.608577 4.400952 2.670232 3.309652 11 12 13 14 15 11 H 0.000000 12 H 1.803187 0.000000 13 H 2.928539 2.290528 0.000000 14 H 2.259357 2.869462 1.798334 0.000000 15 O 6.281190 5.761738 4.692090 5.445695 0.000000 16 C 5.344360 4.705079 3.995016 4.849290 1.220534 17 O 5.642990 5.030344 4.924133 5.666151 2.234802 18 C 4.203336 3.329690 2.658129 3.780912 2.503729 19 C 4.840375 4.080361 4.571435 5.353250 3.407340 20 C 3.803044 2.771772 3.178651 4.175996 3.538792 21 H 4.439680 3.416623 2.170479 3.631006 2.936392 22 O 5.428932 4.744821 5.624261 6.299273 4.439306 23 H 3.690029 2.275962 3.243191 4.383055 4.534795 16 17 18 19 20 16 C 0.000000 17 O 1.409344 0.000000 18 C 1.488799 2.359467 0.000000 19 C 2.279890 1.408942 2.329505 0.000000 20 C 2.330122 2.359886 1.408417 1.489136 0.000000 21 H 2.252253 3.343425 1.092530 3.347035 2.232724 22 O 3.407608 2.234786 3.538102 1.220576 2.503581 23 H 3.347626 3.343875 2.231429 2.252438 1.093199 21 22 23 21 H 0.000000 22 O 4.533605 0.000000 23 H 2.689416 2.935534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300716 1.351217 0.297582 2 1 0 1.145858 2.436849 0.187356 3 6 0 0.845228 0.692519 1.438214 4 1 0 0.353666 1.247491 2.251445 5 6 0 0.847493 -0.705885 1.436569 6 1 0 0.341357 -1.258904 2.241976 7 6 0 1.307046 -1.365400 0.299076 8 1 0 1.164995 -2.454113 0.200039 9 6 0 2.414549 0.756923 -0.495776 10 6 0 2.384563 -0.765382 -0.538962 11 1 0 3.377830 1.089965 -0.016063 12 1 0 2.414149 1.171921 -1.537932 13 1 0 2.279430 -1.113760 -1.601450 14 1 0 3.372058 -1.163859 -0.173983 15 8 0 -1.967104 -2.208228 0.067323 16 6 0 -1.476679 -1.133866 -0.240791 17 8 0 -2.156787 0.013672 0.214028 18 6 0 -0.283895 -0.710656 -1.024807 19 6 0 -1.456686 1.145926 -0.247466 20 6 0 -0.268043 0.697672 -1.024460 21 1 0 0.131904 -1.356968 -1.801346 22 8 0 -1.929436 2.230889 0.051149 23 1 0 0.159623 1.332302 -1.805120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572661 0.8583899 0.6511526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6307082303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513539518968E-01 A.U. after 14 cycles Convg = 0.8002D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114782 0.000575358 -0.000443424 2 1 0.000026779 0.000313025 0.000162155 3 6 -0.000171856 -0.000126812 -0.001126133 4 1 0.000164676 -0.000465397 -0.000066689 5 6 -0.000853560 -0.000452337 0.001159787 6 1 -0.000116486 0.000652471 -0.000431327 7 6 0.000053177 -0.000105180 0.000779333 8 1 0.000062644 -0.000386761 0.000138171 9 6 0.000653122 0.000302291 -0.000260776 10 6 -0.000128945 -0.000040440 0.000107175 11 1 -0.000356643 -0.000239042 0.000215100 12 1 0.000092691 -0.000206964 -0.000148977 13 1 -0.000266344 0.000285861 -0.000146621 14 1 0.000602877 0.000279855 0.000000045 15 8 -0.000043575 -0.000073311 0.000015024 16 6 -0.000165108 -0.000032919 0.000175824 17 8 -0.000004775 0.000108323 0.000011316 18 6 0.000458037 0.000514809 -0.000017221 19 6 0.000369813 0.000066846 -0.000030466 20 6 -0.000590247 -0.000786921 0.000195225 21 1 0.000293293 -0.000114247 -0.000532930 22 8 -0.000059111 -0.000088202 0.000004086 23 1 0.000094323 0.000019691 0.000241324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159787 RMS 0.000373481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001203414 RMS 0.000159693 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 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06185 0.00075 0.00352 0.00543 0.00845 Eigenvalues --- 0.01062 0.01260 0.01448 0.01596 0.01873 Eigenvalues --- 0.02042 0.02337 0.02496 0.02601 0.02749 Eigenvalues --- 0.03405 0.03578 0.03835 0.03983 0.04500 Eigenvalues --- 0.04997 0.05265 0.05572 0.05741 0.06340 Eigenvalues --- 0.06403 0.07191 0.07280 0.07365 0.07799 Eigenvalues --- 0.08810 0.10983 0.11145 0.12181 0.13491 Eigenvalues --- 0.14268 0.15866 0.16598 0.17826 0.22907 Eigenvalues --- 0.26897 0.28917 0.30718 0.31183 0.31381 Eigenvalues --- 0.31551 0.34417 0.34809 0.35180 0.35671 Eigenvalues --- 0.37160 0.37447 0.38401 0.39451 0.39812 Eigenvalues --- 0.40419 0.42534 0.52988 0.60648 0.66933 Eigenvalues --- 0.73797 1.19119 1.20403 Eigenvectors required to have negative eigenvalues: R4 R13 D22 D4 D10 1 -0.21963 -0.20417 0.19499 -0.19473 0.19304 A5 D39 D83 A17 D17 1 0.18581 -0.17134 -0.16863 0.16579 0.16317 RFO step: Lambda0=4.761167326D-08 Lambda=-4.81520120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02854350 RMS(Int)= 0.00110701 Iteration 2 RMS(Cart)= 0.00099132 RMS(Int)= 0.00057487 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00057486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08276 0.00011 0.00000 0.00092 0.00092 2.08368 R2 2.63371 -0.00036 0.00000 -0.00494 -0.00507 2.62863 R3 2.81767 -0.00041 0.00000 -0.00726 -0.00767 2.81001 R4 4.52107 0.00025 0.00000 0.01509 0.01561 4.53668 R5 2.07953 -0.00001 0.00000 0.00105 0.00105 2.08058 R6 2.64261 -0.00120 0.00000 -0.01293 -0.01281 2.62980 R7 2.07929 0.00024 0.00000 0.00359 0.00349 2.08277 R8 2.63211 -0.00059 0.00000 -0.00076 -0.00096 2.63115 R9 5.11918 -0.00029 0.00000 -0.00928 -0.00885 5.11034 R10 5.81993 0.00009 0.00000 0.03564 0.03592 5.85585 R11 2.08323 -0.00008 0.00000 -0.00049 -0.00049 2.08274 R12 2.81777 -0.00044 0.00000 -0.00478 -0.00500 2.81277 R13 4.54824 -0.00007 0.00000 -0.03097 -0.03063 4.51761 R14 2.87845 -0.00022 0.00000 -0.00327 -0.00297 2.87548 R15 2.12873 -0.00003 0.00000 -0.00089 -0.00089 2.12785 R16 2.11979 0.00003 0.00000 0.00207 0.00207 2.12186 R17 5.04601 0.00021 0.00000 -0.01178 -0.01209 5.03392 R18 2.12231 -0.00002 0.00000 -0.00192 -0.00192 2.12039 R19 2.12721 -0.00002 0.00000 0.00139 0.00139 2.12861 R20 5.00619 0.00017 0.00000 0.04807 0.04746 5.05366 R21 2.30648 -0.00003 0.00000 0.00005 0.00005 2.30653 R22 2.66327 -0.00001 0.00000 -0.00095 -0.00099 2.66228 R23 2.81342 -0.00021 0.00000 -0.00019 -0.00022 2.81320 R24 2.66251 -0.00006 0.00000 -0.00005 -0.00005 2.66246 R25 2.66152 0.00021 0.00000 0.00472 0.00432 2.66584 R26 2.06458 0.00011 0.00000 0.00565 0.00558 2.07017 R27 2.81406 0.00026 0.00000 0.00261 0.00264 2.81670 R28 2.30656 -0.00002 0.00000 0.00000 0.00000 2.30656 R29 2.06585 -0.00018 0.00000 0.00067 0.00057 2.06642 A1 2.09610 0.00003 0.00000 -0.00301 -0.00296 2.09314 A2 2.03124 0.00004 0.00000 -0.00162 -0.00132 2.02993 A3 1.42313 -0.00004 0.00000 0.00194 0.00198 1.42512 A4 2.08430 -0.00009 0.00000 0.00884 0.00848 2.09277 A5 2.16481 0.00004 0.00000 -0.00476 -0.00458 2.16023 A6 2.10883 -0.00003 0.00000 -0.00220 -0.00212 2.10672 A7 2.06137 0.00015 0.00000 0.00182 0.00152 2.06289 A8 2.10123 -0.00012 0.00000 -0.00147 -0.00133 2.09990 A9 2.09555 -0.00002 0.00000 0.00550 0.00541 2.10095 A10 2.06575 0.00013 0.00000 0.00108 0.00096 2.06672 A11 1.57295 0.00006 0.00000 -0.00216 -0.00217 1.57078 A12 2.10781 -0.00010 0.00000 -0.00518 -0.00501 2.10280 A13 2.06245 0.00000 0.00000 0.01476 0.01483 2.07728 A14 0.92095 0.00003 0.00000 -0.00660 -0.00667 0.91428 A15 2.09263 0.00000 0.00000 0.00191 0.00197 2.09460 A16 2.10235 -0.00008 0.00000 -0.01726 -0.01782 2.08453 A17 2.15310 0.00011 0.00000 0.01075 0.01090 2.16400 A18 2.02643 0.00004 0.00000 0.00668 0.00696 2.03339 A19 1.43250 -0.00016 0.00000 -0.01502 -0.01506 1.41744 A20 1.98091 -0.00010 0.00000 0.00454 0.00377 1.98469 A21 1.86959 0.00000 0.00000 0.00548 0.00709 1.87668 A22 1.92475 0.00009 0.00000 -0.00436 -0.00486 1.91989 A23 1.90115 0.00007 0.00000 0.00597 0.00509 1.90624 A24 1.92132 0.00000 0.00000 -0.00645 -0.00539 1.91593 A25 1.75669 0.00008 0.00000 0.04402 0.04412 1.80080 A26 1.86144 -0.00005 0.00000 -0.00527 -0.00590 1.85554 A27 2.62042 -0.00016 0.00000 -0.05508 -0.05550 2.56492 A28 1.00561 -0.00006 0.00000 -0.04553 -0.04526 0.96035 A29 1.98281 -0.00007 0.00000 -0.00182 -0.00317 1.97964 A30 1.91690 0.00003 0.00000 0.00630 0.00590 1.92280 A31 1.88521 -0.00011 0.00000 -0.01754 -0.01515 1.87006 A32 1.91631 0.00010 0.00000 0.00579 0.00700 1.92331 A33 1.90426 0.00004 0.00000 0.00012 -0.00113 1.90313 A34 1.82702 0.00006 0.00000 -0.03548 -0.03552 1.79150 A35 1.85360 0.00000 0.00000 0.00735 0.00662 1.86023 A36 0.92769 0.00009 0.00000 0.05705 0.05702 0.98471 A37 2.53466 -0.00005 0.00000 0.04928 0.04784 2.58251 A38 2.02790 -0.00002 0.00000 0.00089 0.00092 2.02882 A39 2.35333 -0.00007 0.00000 -0.00263 -0.00260 2.35072 A40 1.90193 0.00008 0.00000 0.00168 0.00160 1.90353 A41 1.88477 0.00000 0.00000 -0.00035 -0.00045 1.88432 A42 1.42693 0.00009 0.00000 0.00420 0.00410 1.43103 A43 1.56411 0.00006 0.00000 0.01068 0.01073 1.57484 A44 2.08048 -0.00012 0.00000 -0.00553 -0.00557 2.07491 A45 1.86830 0.00005 0.00000 -0.00046 -0.00038 1.86792 A46 2.10720 -0.00008 0.00000 -0.00827 -0.00826 2.09894 A47 2.19867 0.00003 0.00000 0.00416 0.00407 2.20274 A48 1.90248 0.00002 0.00000 0.00116 0.00116 1.90364 A49 2.02833 0.00004 0.00000 0.00073 0.00072 2.02906 A50 2.35235 -0.00006 0.00000 -0.00191 -0.00192 2.35044 A51 1.86726 -0.00016 0.00000 -0.00202 -0.00206 1.86520 A52 2.19533 0.00021 0.00000 0.01965 0.01956 2.21489 A53 2.10612 0.00001 0.00000 -0.00806 -0.00810 2.09802 A54 1.12365 -0.00002 0.00000 0.00112 0.00106 1.12471 A55 1.42308 -0.00010 0.00000 -0.00235 -0.00260 1.42048 A56 1.11915 -0.00009 0.00000 0.00575 0.00554 1.12469 A57 1.42539 -0.00011 0.00000 -0.00198 -0.00249 1.42291 D1 -0.03024 0.00013 0.00000 0.02951 0.02959 -0.00065 D2 2.94788 0.00010 0.00000 0.01656 0.01668 2.96456 D3 2.69987 0.00007 0.00000 0.04067 0.04102 2.74088 D4 -0.60520 0.00004 0.00000 0.02772 0.02811 -0.57710 D5 -1.78839 0.00013 0.00000 0.03260 0.03242 -1.75597 D6 1.18973 0.00010 0.00000 0.01966 0.01951 1.20924 D7 -2.92101 -0.00015 0.00000 -0.05276 -0.05294 -2.97395 D8 1.26312 -0.00018 0.00000 -0.06673 -0.06659 1.19654 D9 -0.75602 -0.00016 0.00000 -0.06128 -0.06100 -0.81702 D10 0.61717 -0.00010 0.00000 -0.06308 -0.06348 0.55370 D11 -1.48188 -0.00012 0.00000 -0.07705 -0.07713 -1.55900 D12 2.78216 -0.00010 0.00000 -0.07159 -0.07154 2.71062 D13 -2.20047 0.00011 0.00000 -0.01443 -0.01461 -2.21508 D14 -0.09294 0.00013 0.00000 -0.01787 -0.01790 -0.11084 D15 -2.96060 -0.00019 0.00000 -0.02752 -0.02754 -2.98814 D16 0.00288 -0.00014 0.00000 -0.01933 -0.01928 -0.01640 D17 -0.81136 -0.00016 0.00000 -0.00897 -0.00885 -0.82020 D18 0.01826 -0.00021 0.00000 -0.04048 -0.04047 -0.02222 D19 2.98174 -0.00016 0.00000 -0.03229 -0.03222 2.94953 D20 2.16750 -0.00018 0.00000 -0.02193 -0.02178 2.14572 D21 -2.96282 0.00012 0.00000 0.02040 0.02033 -2.94249 D22 0.56339 0.00023 0.00000 0.04483 0.04427 0.60766 D23 -1.20267 -0.00002 0.00000 0.00862 0.00860 -1.19408 D24 -0.00063 0.00017 0.00000 0.02979 0.02970 0.02907 D25 -2.75761 0.00028 0.00000 0.05422 0.05364 -2.70396 D26 1.75951 0.00003 0.00000 0.01801 0.01797 1.77748 D27 -1.81133 0.00010 0.00000 0.00974 0.00961 -1.80173 D28 1.71488 0.00020 0.00000 0.03416 0.03355 1.74843 D29 -0.05119 -0.00005 0.00000 -0.00204 -0.00212 -0.05331 D30 -1.86043 0.00013 0.00000 0.00130 0.00134 -1.85910 D31 0.01209 0.00017 0.00000 -0.00102 -0.00085 0.01124 D32 2.31607 0.00019 0.00000 0.00940 0.00947 2.32555 D33 0.31622 0.00014 0.00000 0.01197 0.01207 0.32828 D34 2.18874 0.00018 0.00000 0.00965 0.00989 2.19863 D35 -1.79046 0.00020 0.00000 0.02007 0.02021 -1.77025 D36 2.21474 0.00002 0.00000 -0.00592 -0.00586 2.20888 D37 -2.19592 0.00006 0.00000 -0.00824 -0.00805 -2.20397 D38 0.10806 0.00008 0.00000 0.00219 0.00227 0.11034 D39 -0.50088 -0.00013 0.00000 -0.07805 -0.07749 -0.57837 D40 -2.65465 -0.00024 0.00000 -0.08911 -0.08888 -2.74353 D41 1.61413 -0.00020 0.00000 -0.09148 -0.09144 1.52269 D42 3.01136 -0.00002 0.00000 -0.05375 -0.05355 2.95781 D43 0.85759 -0.00013 0.00000 -0.06481 -0.06494 0.79265 D44 -1.15682 -0.00009 0.00000 -0.06719 -0.06750 -1.22432 D45 0.11226 0.00010 0.00000 0.00336 0.00350 0.11576 D46 2.21933 0.00001 0.00000 -0.00211 -0.00201 2.21732 D47 -0.07222 0.00007 0.00000 0.08405 0.08424 0.01202 D48 2.08187 0.00015 0.00000 0.09539 0.09503 2.17690 D49 -2.17653 0.00023 0.00000 0.10754 0.10631 -2.07021 D50 1.11098 0.00003 0.00000 0.04332 0.04368 1.15466 D51 2.00886 0.00005 0.00000 0.09798 0.09923 2.10810 D52 -2.12023 0.00013 0.00000 0.10931 0.11002 -2.01021 D53 -0.09544 0.00021 0.00000 0.12147 0.12131 0.02587 D54 -3.09113 0.00001 0.00000 0.05725 0.05868 -3.03245 D55 -2.23907 0.00003 0.00000 0.09144 0.09201 -2.14706 D56 -0.08498 0.00011 0.00000 0.10277 0.10280 0.01782 D57 1.93981 0.00019 0.00000 0.11493 0.11409 2.05390 D58 -1.05587 -0.00001 0.00000 0.05071 0.05146 -1.00442 D59 -1.20519 -0.00001 0.00000 0.05676 0.05676 -1.14843 D60 0.94890 0.00007 0.00000 0.06809 0.06755 1.01646 D61 2.97369 0.00015 0.00000 0.08025 0.07884 3.05253 D62 -0.02199 -0.00005 0.00000 0.01603 0.01621 -0.00578 D63 0.98098 -0.00006 0.00000 -0.03007 -0.03037 0.95061 D64 -2.29858 -0.00012 0.00000 -0.09532 -0.09233 -2.39091 D65 2.85069 -0.00010 0.00000 -0.06443 -0.06600 2.78469 D66 -0.93707 0.00015 0.00000 -0.00802 -0.00791 -0.94498 D67 -2.75145 0.00006 0.00000 -0.04514 -0.04372 -2.79517 D68 2.44779 -0.00021 0.00000 -0.09887 -0.10239 2.34540 D69 -3.13068 0.00004 0.00000 0.02052 0.02054 -3.11014 D70 0.00391 0.00003 0.00000 0.01393 0.01392 0.01783 D71 -1.62937 0.00003 0.00000 -0.01209 -0.01206 -1.64143 D72 3.13452 -0.00006 0.00000 -0.02479 -0.02475 3.10977 D73 0.45056 -0.00007 0.00000 -0.01744 -0.01750 0.43305 D74 1.52109 0.00004 0.00000 -0.00377 -0.00374 1.51735 D75 0.00180 -0.00005 0.00000 -0.01647 -0.01643 -0.01463 D76 -2.68217 -0.00006 0.00000 -0.00912 -0.00918 -2.69135 D77 -0.00793 0.00000 0.00000 -0.00638 -0.00639 -0.01432 D78 3.12762 -0.00001 0.00000 -0.00978 -0.00980 3.11782 D79 -1.42462 -0.00006 0.00000 0.00436 0.00441 -1.42022 D80 2.21678 -0.00018 0.00000 -0.01131 -0.01150 2.20529 D81 -0.00643 0.00005 0.00000 0.01211 0.01205 0.00561 D82 -2.64821 -0.00006 0.00000 -0.00356 -0.00386 -2.65207 D83 2.64670 0.00003 0.00000 -0.00003 -0.00004 2.64666 D84 0.00492 -0.00008 0.00000 -0.01570 -0.01595 -0.01102 D85 -0.05514 -0.00003 0.00000 -0.00117 -0.00120 -0.05634 D86 -0.59153 0.00005 0.00000 0.00247 0.00257 -0.58896 D87 -1.76765 -0.00002 0.00000 0.00237 0.00242 -1.76522 D88 -2.30403 0.00006 0.00000 0.00601 0.00619 -2.29784 D89 1.92309 -0.00003 0.00000 0.01343 0.01337 1.93646 D90 1.38671 0.00004 0.00000 0.01706 0.01714 1.40384 D91 0.00908 -0.00004 0.00000 -0.00399 -0.00394 0.00514 D92 2.68162 0.00015 0.00000 0.02015 0.02007 2.70170 D93 -3.12488 -0.00002 0.00000 0.00030 0.00035 -3.12452 D94 -0.45233 0.00017 0.00000 0.02444 0.02437 -0.42796 D95 -1.94778 0.00018 0.00000 0.01959 0.01960 -1.92818 D96 -1.41932 0.00007 0.00000 0.02311 0.02316 -1.39616 D97 1.75585 0.00008 0.00000 -0.00110 -0.00121 1.75464 D98 2.28430 -0.00004 0.00000 0.00241 0.00235 2.28665 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.149783 0.001800 NO RMS Displacement 0.028516 0.001200 NO Predicted change in Energy=-3.008784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038202 -0.000311 -0.041877 2 1 0 0.078956 -0.171905 1.046561 3 6 0 1.144781 0.520997 -0.704172 4 1 0 2.065715 0.766514 -0.152998 5 6 0 1.137169 0.523621 -2.095777 6 1 0 2.046711 0.791685 -2.657581 7 6 0 0.033261 -0.012739 -2.753296 8 1 0 0.074518 -0.197722 -3.839014 9 6 0 -1.317302 0.143963 -0.635964 10 6 0 -1.321474 0.146398 -2.157595 11 1 0 -1.749654 1.114288 -0.262553 12 1 0 -1.991890 -0.669039 -0.255528 13 1 0 -2.010210 -0.650509 -2.544381 14 1 0 -1.731180 1.130200 -2.522386 15 8 0 2.273310 -2.405341 -3.600618 16 6 0 1.712077 -2.286051 -2.523325 17 8 0 2.526121 -2.407787 -1.379958 18 6 0 0.305761 -2.049676 -2.096032 19 6 0 1.701562 -2.283807 -0.244278 20 6 0 0.296639 -2.052870 -0.685362 21 1 0 -0.525398 -2.337158 -2.749190 22 8 0 2.254067 -2.392657 0.838634 23 1 0 -0.537058 -2.331066 -0.034746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102634 0.000000 3 C 1.391012 2.163599 0.000000 4 H 2.170525 2.503354 1.100996 0.000000 5 C 2.387623 3.387899 1.391628 2.166930 0.000000 6 H 3.391648 4.303630 2.168538 2.504782 1.102156 7 C 2.711452 3.803463 2.391497 3.391114 1.392346 8 H 3.802439 4.885645 3.389580 4.298992 2.165280 9 C 1.486992 2.209116 2.491718 3.473562 2.880907 10 C 2.519228 3.511287 2.887071 3.984471 2.488181 11 H 2.118362 2.590731 2.987436 3.832752 3.470353 12 H 2.148049 2.496192 3.384696 4.305285 3.820990 13 H 3.298677 4.181929 3.835721 4.933541 3.389074 14 H 3.249876 4.208260 3.456614 4.490287 2.962661 15 O 4.841954 5.603543 4.269242 4.689333 3.483415 16 C 3.766172 4.458787 3.392736 3.880936 2.899582 17 O 3.711623 4.108014 3.307955 3.434181 3.321858 18 C 2.913939 3.667881 3.041313 3.847564 2.704274 19 C 2.832329 2.959602 2.896279 3.073337 3.410021 20 C 2.166532 2.566119 2.710071 3.370751 3.055170 21 H 3.620503 4.411495 3.891098 4.804879 3.372705 22 O 3.377673 3.115458 3.478527 3.316500 4.285197 23 H 2.400707 2.492122 3.378014 4.047643 3.898734 6 7 8 9 10 6 H 0.000000 7 C 2.170309 0.000000 8 H 2.502849 1.102137 0.000000 9 C 3.977822 2.516281 3.509052 0.000000 10 C 3.465697 1.488452 2.212325 1.521639 0.000000 11 H 4.500291 3.263859 4.223748 1.126008 2.170561 12 H 4.920759 3.281891 4.163359 1.122841 2.175375 13 H 4.307127 2.150853 2.495432 2.180221 1.122060 14 H 3.795435 2.114918 2.599506 2.168536 1.126409 15 O 3.340904 3.385310 3.124916 5.308542 4.638551 16 C 3.098784 2.835359 2.962053 4.317897 3.905509 17 O 3.478329 3.719767 4.116030 4.672993 4.683223 18 C 3.379286 2.157630 2.553663 3.094864 2.733939 19 C 3.924514 3.773083 4.463312 3.893716 4.324977 20 C 3.878645 2.916823 3.665575 2.726412 3.102022 21 H 4.051394 2.390615 2.474834 3.353923 2.674280 22 O 4.733556 4.847469 5.607902 4.622073 5.311185 23 H 4.827701 3.618069 4.404276 2.663834 3.355537 11 12 13 14 15 11 H 0.000000 12 H 1.799718 0.000000 13 H 2.896400 2.289001 0.000000 14 H 2.259965 2.905836 1.802572 0.000000 15 O 6.301960 5.691775 4.748011 5.449640 0.000000 16 C 5.353221 4.634328 4.065816 4.850442 1.220562 17 O 5.651183 4.969911 5.002220 5.652177 2.235005 18 C 4.194883 3.251586 2.742700 3.800331 2.502304 19 C 4.843375 4.031028 4.662122 5.350602 3.406858 20 C 3.794334 2.708710 3.277822 4.197457 3.539799 21 H 4.426584 3.339397 2.256412 3.678032 2.926149 22 O 5.435169 4.711284 5.715236 6.291993 4.439311 23 H 3.659611 2.219822 3.360464 4.426584 4.540829 16 17 18 19 20 16 C 0.000000 17 O 1.408820 0.000000 18 C 1.488683 2.360298 0.000000 19 C 2.279072 1.408915 2.330681 0.000000 20 C 2.331511 2.361995 1.410704 1.490535 0.000000 21 H 2.249427 3.345378 1.095485 3.352131 2.239633 22 O 3.407035 2.235262 3.539180 1.220577 2.503905 23 H 3.354648 3.346424 2.244644 2.248901 1.093502 21 22 23 21 H 0.000000 22 O 4.538831 0.000000 23 H 2.714477 2.925229 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299635 -1.356165 0.302378 2 1 0 -1.146509 -2.443886 0.206371 3 6 0 -0.847055 -0.688995 1.435943 4 1 0 -0.335680 -1.235583 2.243364 5 6 0 -0.862777 0.702532 1.430058 6 1 0 -0.381773 1.268775 2.244154 7 6 0 -1.311089 1.355206 0.284781 8 1 0 -1.161545 2.441637 0.175192 9 6 0 -2.394945 -0.770191 -0.514981 10 6 0 -2.408798 0.751381 -0.518911 11 1 0 -3.369622 -1.148672 -0.097070 12 1 0 -2.334155 -1.152262 -1.569068 13 1 0 -2.373935 1.136392 -1.572272 14 1 0 -3.380476 1.111178 -0.077111 15 8 0 1.953225 2.221712 0.052960 16 6 0 1.467163 1.140926 -0.239302 17 8 0 2.153542 0.002542 0.227324 18 6 0 0.278096 0.705004 -1.021778 19 6 0 1.471617 -1.138142 -0.240501 20 6 0 0.282054 -0.705682 -1.027656 21 1 0 -0.139542 1.354197 -1.799090 22 8 0 1.957155 -2.217595 0.057561 23 1 0 -0.135929 -1.360277 -1.797423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592997 0.8566304 0.6499653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5931899936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513495968288E-01 A.U. after 18 cycles Convg = 0.6758D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180909 -0.001589747 0.002996301 2 1 -0.000034947 -0.000346267 -0.000061106 3 6 0.002416622 0.000900226 0.004422687 4 1 -0.000165464 0.000629055 0.000172366 5 6 0.004029331 0.000621141 -0.006234589 6 1 -0.000340330 -0.000428008 0.000430941 7 6 0.000054322 -0.000638327 -0.001243645 8 1 -0.000145399 0.000157405 -0.000205064 9 6 -0.003430829 -0.000496750 0.000467639 10 6 -0.001179382 0.000351725 -0.000703781 11 1 -0.000074829 0.000271044 -0.000201877 12 1 -0.000213582 0.000030647 0.000165754 13 1 -0.000150151 -0.000118864 0.000267242 14 1 -0.000530637 -0.000114599 -0.000027071 15 8 0.000142705 0.000312588 -0.000005838 16 6 0.000175548 -0.000227573 0.000167921 17 8 -0.000097161 -0.000148487 0.000096267 18 6 -0.002645870 -0.000535904 0.001210272 19 6 -0.000988965 0.000064518 -0.000350168 20 6 0.001785508 0.001138536 -0.001384866 21 1 0.000979465 0.000213597 0.001320481 22 8 0.000101712 0.000095995 -0.000070929 23 1 0.000131426 -0.000141953 -0.001228936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234589 RMS 0.001383342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005688752 RMS 0.000682362 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 17 18 19 20 22 23 24 25 26 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06247 0.00056 0.00294 0.00493 0.00745 Eigenvalues --- 0.01000 0.01260 0.01445 0.01579 0.01886 Eigenvalues --- 0.02007 0.02355 0.02484 0.02618 0.02737 Eigenvalues --- 0.03419 0.03586 0.03832 0.03984 0.04452 Eigenvalues --- 0.05010 0.05281 0.05588 0.05776 0.06324 Eigenvalues --- 0.06427 0.07145 0.07283 0.07346 0.07830 Eigenvalues --- 0.08825 0.11054 0.11142 0.12193 0.13571 Eigenvalues --- 0.14328 0.15940 0.16618 0.17872 0.22933 Eigenvalues --- 0.27006 0.29018 0.30724 0.31204 0.31383 Eigenvalues --- 0.31588 0.34459 0.34866 0.35405 0.35736 Eigenvalues --- 0.37208 0.37492 0.38422 0.39501 0.40205 Eigenvalues --- 0.41055 0.42541 0.53167 0.60574 0.67403 Eigenvalues --- 0.73987 1.19120 1.20406 Eigenvectors required to have negative eigenvalues: R4 D4 R13 D10 D22 1 -0.20623 -0.20124 -0.19838 0.19152 0.18925 A5 D39 D17 D83 A17 1 0.18757 -0.17296 0.16960 -0.16832 0.16437 RFO step: Lambda0=2.792382550D-07 Lambda=-3.06928209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747798 RMS(Int)= 0.00006120 Iteration 2 RMS(Cart)= 0.00005009 RMS(Int)= 0.00003630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08368 -0.00001 0.00000 -0.00046 -0.00046 2.08322 R2 2.62863 0.00299 0.00000 0.00425 0.00425 2.63288 R3 2.81001 0.00299 0.00000 0.00756 0.00753 2.81753 R4 4.53668 -0.00052 0.00000 -0.00420 -0.00417 4.53250 R5 2.08058 0.00009 0.00000 -0.00076 -0.00076 2.07982 R6 2.62980 0.00569 0.00000 0.01176 0.01176 2.64156 R7 2.08277 -0.00056 0.00000 -0.00352 -0.00353 2.07924 R8 2.63115 0.00197 0.00000 0.00192 0.00190 2.63305 R9 5.11034 0.00106 0.00000 0.00148 0.00149 5.11183 R10 5.85585 -0.00014 0.00000 -0.02182 -0.02180 5.83406 R11 2.08274 0.00017 0.00000 0.00061 0.00061 2.08335 R12 2.81277 0.00248 0.00000 0.00477 0.00477 2.81754 R13 4.51761 -0.00025 0.00000 0.00875 0.00876 4.52637 R14 2.87548 0.00120 0.00000 0.00256 0.00258 2.87806 R15 2.12785 0.00020 0.00000 0.00017 0.00017 2.12802 R16 2.12186 0.00016 0.00000 -0.00064 -0.00064 2.12122 R17 5.03392 -0.00022 0.00000 -0.00194 -0.00194 5.03198 R18 2.12039 0.00008 0.00000 0.00055 0.00055 2.12093 R19 2.12861 0.00010 0.00000 -0.00060 -0.00060 2.12800 R20 5.05366 -0.00034 0.00000 -0.01613 -0.01617 5.03749 R21 2.30653 0.00004 0.00000 -0.00002 -0.00002 2.30650 R22 2.66228 -0.00018 0.00000 -0.00018 -0.00018 2.66210 R23 2.81320 0.00025 0.00000 0.00220 0.00220 2.81540 R24 2.66246 -0.00024 0.00000 0.00017 0.00016 2.66262 R25 2.66584 -0.00169 0.00000 -0.00424 -0.00425 2.66159 R26 2.07017 -0.00103 0.00000 -0.00513 -0.00512 2.06504 R27 2.81670 -0.00092 0.00000 -0.00335 -0.00335 2.81335 R28 2.30656 -0.00003 0.00000 0.00003 0.00003 2.30658 R29 2.06642 0.00038 0.00000 -0.00114 -0.00115 2.06526 A1 2.09314 -0.00017 0.00000 0.00082 0.00082 2.09397 A2 2.02993 -0.00019 0.00000 -0.00099 -0.00098 2.02895 A3 1.42512 0.00055 0.00000 -0.00008 -0.00008 1.42504 A4 2.09277 0.00051 0.00000 0.00082 0.00080 2.09357 A5 2.16023 -0.00057 0.00000 -0.00124 -0.00122 2.15900 A6 2.10672 0.00034 0.00000 0.00032 0.00032 2.10704 A7 2.06289 -0.00090 0.00000 0.00018 0.00016 2.06305 A8 2.09990 0.00054 0.00000 0.00025 0.00025 2.10015 A9 2.10095 0.00028 0.00000 0.00010 0.00010 2.10105 A10 2.06672 -0.00065 0.00000 -0.00459 -0.00462 2.06210 A11 1.57078 -0.00036 0.00000 0.00183 0.00181 1.57259 A12 2.10280 0.00038 0.00000 0.00460 0.00461 2.10741 A13 2.07728 0.00032 0.00000 -0.00309 -0.00307 2.07421 A14 0.91428 -0.00019 0.00000 -0.00017 -0.00016 0.91412 A15 2.09460 -0.00027 0.00000 -0.00204 -0.00203 2.09257 A16 2.08453 0.00084 0.00000 0.00904 0.00902 2.09355 A17 2.16400 -0.00038 0.00000 -0.00222 -0.00222 2.16178 A18 2.03339 -0.00043 0.00000 -0.00530 -0.00528 2.02810 A19 1.41744 0.00037 0.00000 0.00598 0.00597 1.42342 A20 1.98469 0.00014 0.00000 -0.00293 -0.00295 1.98174 A21 1.87668 0.00016 0.00000 -0.00030 -0.00025 1.87643 A22 1.91989 -0.00013 0.00000 0.00160 0.00157 1.92146 A23 1.90624 0.00000 0.00000 -0.00233 -0.00239 1.90386 A24 1.91593 -0.00017 0.00000 0.00238 0.00244 1.91837 A25 1.80080 -0.00057 0.00000 -0.01094 -0.01092 1.78988 A26 1.85554 0.00000 0.00000 0.00179 0.00177 1.85730 A27 2.56492 0.00059 0.00000 0.01487 0.01485 2.57977 A28 0.96035 0.00042 0.00000 0.00978 0.00981 0.97015 A29 1.97964 0.00027 0.00000 0.00177 0.00171 1.98135 A30 1.92280 0.00001 0.00000 -0.00111 -0.00114 1.92166 A31 1.87006 0.00022 0.00000 0.00455 0.00471 1.87477 A32 1.92331 -0.00057 0.00000 -0.00442 -0.00435 1.91895 A33 1.90313 0.00009 0.00000 0.00100 0.00088 1.90400 A34 1.79150 -0.00043 0.00000 0.00554 0.00552 1.79701 A35 1.86023 -0.00002 0.00000 -0.00171 -0.00175 1.85848 A36 0.98471 0.00015 0.00000 -0.01466 -0.01466 0.97005 A37 2.58251 0.00029 0.00000 -0.00910 -0.00922 2.57329 A38 2.02882 -0.00003 0.00000 -0.00022 -0.00022 2.02860 A39 2.35072 0.00016 0.00000 0.00063 0.00063 2.35136 A40 1.90353 -0.00013 0.00000 -0.00035 -0.00035 1.90317 A41 1.88432 -0.00028 0.00000 -0.00015 -0.00016 1.88417 A42 1.43103 -0.00057 0.00000 -0.00500 -0.00501 1.42602 A43 1.57484 0.00031 0.00000 -0.00346 -0.00347 1.57137 A44 2.07491 0.00034 0.00000 0.00590 0.00590 2.08081 A45 1.86792 -0.00012 0.00000 -0.00162 -0.00163 1.86629 A46 2.09894 0.00017 0.00000 0.00230 0.00230 2.10124 A47 2.20274 -0.00015 0.00000 -0.00023 -0.00022 2.20252 A48 1.90364 0.00000 0.00000 -0.00102 -0.00102 1.90262 A49 2.02906 -0.00013 0.00000 -0.00084 -0.00084 2.02822 A50 2.35044 0.00013 0.00000 0.00187 0.00187 2.35231 A51 1.86520 0.00053 0.00000 0.00324 0.00324 1.86845 A52 2.21489 -0.00090 0.00000 -0.01184 -0.01184 2.20305 A53 2.09802 0.00020 0.00000 0.00599 0.00598 2.10400 A54 1.12471 0.00021 0.00000 -0.00339 -0.00340 1.12131 A55 1.42048 0.00065 0.00000 0.00059 0.00058 1.42106 A56 1.12469 0.00050 0.00000 0.00049 0.00048 1.12517 A57 1.42291 0.00076 0.00000 0.00412 0.00410 1.42701 D1 -0.00065 -0.00021 0.00000 -0.01527 -0.01527 -0.01592 D2 2.96456 -0.00027 0.00000 -0.01047 -0.01047 2.95408 D3 2.74088 0.00019 0.00000 -0.01366 -0.01365 2.72723 D4 -0.57710 0.00013 0.00000 -0.00886 -0.00886 -0.58596 D5 -1.75597 -0.00044 0.00000 -0.01493 -0.01494 -1.77090 D6 1.20924 -0.00050 0.00000 -0.01012 -0.01014 1.19910 D7 -2.97395 0.00041 0.00000 0.01239 0.01237 -2.96158 D8 1.19654 0.00021 0.00000 0.01740 0.01740 1.21394 D9 -0.81702 0.00019 0.00000 0.01461 0.01462 -0.80240 D10 0.55370 0.00003 0.00000 0.01045 0.01043 0.56412 D11 -1.55900 -0.00018 0.00000 0.01546 0.01546 -1.54354 D12 2.71062 -0.00020 0.00000 0.01267 0.01269 2.72331 D13 -2.21508 -0.00035 0.00000 0.00479 0.00479 -2.21029 D14 -0.11084 -0.00031 0.00000 0.00546 0.00547 -0.10537 D15 -2.98814 0.00019 0.00000 0.01056 0.01057 -2.97757 D16 -0.01640 0.00027 0.00000 0.01167 0.01166 -0.00474 D17 -0.82020 0.00044 0.00000 0.00811 0.00813 -0.81207 D18 -0.02222 0.00011 0.00000 0.01535 0.01535 -0.00686 D19 2.94953 0.00019 0.00000 0.01646 0.01644 2.96597 D20 2.14572 0.00036 0.00000 0.01290 0.01291 2.15863 D21 -2.94249 -0.00009 0.00000 -0.01205 -0.01202 -2.95451 D22 0.60766 -0.00037 0.00000 -0.01553 -0.01555 0.59212 D23 -1.19408 -0.00006 0.00000 -0.00687 -0.00685 -1.20093 D24 0.02907 -0.00003 0.00000 -0.01139 -0.01139 0.01767 D25 -2.70396 -0.00031 0.00000 -0.01488 -0.01492 -2.71888 D26 1.77748 0.00000 0.00000 -0.00621 -0.00622 1.77126 D27 -1.80173 -0.00013 0.00000 -0.00429 -0.00429 -1.80602 D28 1.74843 -0.00041 0.00000 -0.00777 -0.00782 1.74061 D29 -0.05331 -0.00010 0.00000 0.00089 0.00088 -0.05243 D30 -1.85910 -0.00022 0.00000 -0.00807 -0.00807 -1.86717 D31 0.01124 -0.00036 0.00000 -0.00901 -0.00899 0.00225 D32 2.32555 -0.00014 0.00000 -0.00888 -0.00886 2.31668 D33 0.32828 0.00000 0.00000 -0.00793 -0.00793 0.32036 D34 2.19863 -0.00014 0.00000 -0.00886 -0.00885 2.18978 D35 -1.77025 0.00007 0.00000 -0.00873 -0.00872 -1.77897 D36 2.20888 0.00023 0.00000 -0.00003 -0.00003 2.20885 D37 -2.20397 0.00009 0.00000 -0.00097 -0.00095 -2.20491 D38 0.11034 0.00030 0.00000 -0.00084 -0.00082 0.10952 D39 -0.57837 -0.00015 0.00000 0.01542 0.01549 -0.56288 D40 -2.74353 0.00040 0.00000 0.02078 0.02083 -2.72270 D41 1.52269 0.00029 0.00000 0.02086 0.02088 1.54357 D42 2.95781 -0.00044 0.00000 0.01146 0.01150 2.96931 D43 0.79265 0.00011 0.00000 0.01682 0.01684 0.80949 D44 -1.22432 0.00000 0.00000 0.01690 0.01689 -1.20743 D45 0.11576 0.00027 0.00000 -0.00145 -0.00142 0.11433 D46 2.21732 0.00011 0.00000 -0.00030 -0.00027 2.21704 D47 0.01202 0.00003 0.00000 -0.01437 -0.01433 -0.00232 D48 2.17690 -0.00020 0.00000 -0.01793 -0.01793 2.15897 D49 -2.07021 -0.00050 0.00000 -0.02194 -0.02200 -2.09221 D50 1.15466 -0.00021 0.00000 -0.00376 -0.00372 1.15094 D51 2.10810 0.00033 0.00000 -0.01834 -0.01826 2.08984 D52 -2.01021 0.00010 0.00000 -0.02190 -0.02185 -2.03206 D53 0.02587 -0.00019 0.00000 -0.02590 -0.02593 -0.00006 D54 -3.03245 0.00009 0.00000 -0.00773 -0.00765 -3.04009 D55 -2.14706 0.00023 0.00000 -0.01616 -0.01612 -2.16318 D56 0.01782 0.00000 0.00000 -0.01972 -0.01971 -0.00189 D57 2.05390 -0.00029 0.00000 -0.02373 -0.02379 2.03011 D58 -1.00442 -0.00001 0.00000 -0.00556 -0.00551 -1.00993 D59 -1.14843 0.00051 0.00000 -0.00868 -0.00867 -1.15710 D60 1.01646 0.00028 0.00000 -0.01224 -0.01227 1.00419 D61 3.05253 -0.00001 0.00000 -0.01624 -0.01634 3.03619 D62 -0.00578 0.00027 0.00000 0.00193 0.00194 -0.00385 D63 0.95061 0.00011 0.00000 0.00594 0.00594 0.95655 D64 -2.39091 0.00024 0.00000 0.01809 0.01823 -2.37268 D65 2.78469 0.00030 0.00000 0.01661 0.01652 2.80121 D66 -0.94498 -0.00070 0.00000 -0.00548 -0.00548 -0.95047 D67 -2.79517 -0.00029 0.00000 0.00393 0.00396 -2.79121 D68 2.34540 -0.00013 0.00000 0.02493 0.02469 2.37009 D69 -3.11014 0.00002 0.00000 -0.00936 -0.00936 -3.11950 D70 0.01783 0.00006 0.00000 -0.00537 -0.00537 0.01246 D71 -1.64143 0.00021 0.00000 0.00567 0.00567 -1.63576 D72 3.10977 0.00005 0.00000 0.01065 0.01065 3.12042 D73 0.43305 0.00030 0.00000 0.01000 0.00999 0.44305 D74 1.51735 0.00016 0.00000 0.00066 0.00065 1.51801 D75 -0.01463 0.00000 0.00000 0.00563 0.00563 -0.00900 D76 -2.69135 0.00024 0.00000 0.00498 0.00497 -2.68637 D77 -0.01432 -0.00010 0.00000 0.00314 0.00315 -0.01117 D78 3.11782 -0.00014 0.00000 0.00409 0.00409 3.12190 D79 -1.42022 0.00044 0.00000 0.00268 0.00268 -1.41754 D80 2.20529 0.00068 0.00000 0.00567 0.00565 2.21093 D81 0.00561 -0.00006 0.00000 -0.00355 -0.00356 0.00205 D82 -2.65207 0.00018 0.00000 -0.00056 -0.00059 -2.65266 D83 2.64666 -0.00021 0.00000 -0.00202 -0.00202 2.64464 D84 -0.01102 0.00003 0.00000 0.00097 0.00095 -0.01008 D85 -0.05634 -0.00018 0.00000 0.00041 0.00040 -0.05594 D86 -0.58896 -0.00057 0.00000 -0.00050 -0.00048 -0.58944 D87 -1.76522 0.00024 0.00000 0.00162 0.00162 -1.76361 D88 -2.29784 -0.00015 0.00000 0.00071 0.00074 -2.29710 D89 1.93646 0.00050 0.00000 0.00102 0.00100 1.93747 D90 1.40384 0.00011 0.00000 0.00011 0.00013 1.40397 D91 0.00514 0.00010 0.00000 0.00038 0.00039 0.00553 D92 2.70170 -0.00049 0.00000 -0.00823 -0.00825 2.69345 D93 -3.12452 0.00015 0.00000 -0.00078 -0.00077 -3.12530 D94 -0.42796 -0.00044 0.00000 -0.00940 -0.00941 -0.43737 D95 -1.92818 -0.00067 0.00000 -0.00283 -0.00283 -1.93101 D96 -1.39616 -0.00008 0.00000 -0.00299 -0.00299 -1.39915 D97 1.75464 -0.00043 0.00000 0.00209 0.00209 1.75672 D98 2.28665 0.00016 0.00000 0.00194 0.00193 2.28858 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.035128 0.001800 NO RMS Displacement 0.007474 0.001200 NO Predicted change in Energy=-1.556360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037840 -0.000766 -0.038074 2 1 0 0.076471 -0.178175 1.049261 3 6 0 1.147854 0.522362 -0.697910 4 1 0 2.063700 0.776560 -0.143013 5 6 0 1.147046 0.520438 -2.095762 6 1 0 2.059752 0.779175 -2.653123 7 6 0 0.038129 -0.010061 -2.751740 8 1 0 0.076724 -0.189825 -3.838762 9 6 0 -1.320716 0.147368 -0.634219 10 6 0 -1.320879 0.140398 -2.157206 11 1 0 -1.745626 1.124734 -0.270480 12 1 0 -2.001103 -0.657619 -0.248113 13 1 0 -1.999586 -0.669098 -2.536338 14 1 0 -1.745900 1.114312 -2.529937 15 8 0 2.269084 -2.397723 -3.605547 16 6 0 1.708368 -2.285429 -2.527248 17 8 0 2.523780 -2.411003 -1.385393 18 6 0 0.301828 -2.049186 -2.096578 19 6 0 1.701665 -2.282600 -0.248326 20 6 0 0.298592 -2.049420 -0.688129 21 1 0 -0.530285 -2.336876 -2.743862 22 8 0 2.257052 -2.389709 0.833300 23 1 0 -0.539109 -2.328830 -0.044236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102391 0.000000 3 C 1.393261 2.165923 0.000000 4 H 2.172408 2.506415 1.100591 0.000000 5 C 2.395009 3.394902 1.397854 2.172345 0.000000 6 H 3.396309 4.307850 2.172641 2.510115 1.100286 7 C 2.713681 3.804910 2.394406 3.395168 1.393353 8 H 3.805585 4.888037 3.394036 4.305872 2.165205 9 C 1.490975 2.211836 2.497702 3.477274 2.892254 10 C 2.521262 3.512194 2.893110 3.989618 2.497771 11 H 2.121677 2.599871 2.986265 3.827328 3.473381 12 H 2.152408 2.495869 3.392728 4.311675 3.835683 13 H 3.292278 4.172235 3.834811 4.932366 3.392698 14 H 3.261059 4.219268 3.475708 4.508274 2.985018 15 O 4.842594 5.603676 4.270645 4.701851 3.471900 16 C 3.769130 4.460384 3.397697 3.897002 2.893813 17 O 3.715428 4.111250 3.312164 3.451919 3.315625 18 C 2.916017 3.667121 3.047112 3.860759 2.705063 19 C 2.831835 2.958647 2.894243 3.082308 3.402594 20 C 2.165074 2.563088 2.708395 3.376229 3.050488 21 H 3.619594 4.406350 3.895807 4.815253 3.376050 22 O 3.375091 3.113270 3.472042 3.319010 4.275566 23 H 2.398498 2.489978 3.376749 4.053125 3.894895 6 7 8 9 10 6 H 0.000000 7 C 2.172459 0.000000 8 H 2.505414 1.102462 0.000000 9 C 3.987821 2.520940 3.512211 0.000000 10 C 3.476009 1.490977 2.211328 1.523002 0.000000 11 H 4.503033 3.259784 4.216830 1.126099 2.170037 12 H 4.933456 3.293318 4.174799 1.122501 2.178111 13 H 4.311538 2.152444 2.497413 2.178425 1.122349 14 H 3.822366 2.120418 2.595333 2.170140 1.126091 15 O 3.323193 3.377436 3.120200 5.309703 4.628994 16 C 3.087250 2.831500 2.962075 4.321737 3.898449 17 O 3.464058 3.716165 4.115912 4.678640 4.678327 18 C 3.376339 2.157963 2.557948 3.097740 2.726010 19 C 3.909699 3.768138 4.462216 3.897236 4.318624 20 C 3.868312 2.912957 3.665216 2.729642 3.094540 21 H 4.052936 2.395250 2.485375 3.353631 2.665725 22 O 4.715495 4.841368 5.605486 4.625018 5.305295 23 H 4.818720 3.611159 4.399206 2.662808 3.342587 11 12 13 14 15 11 H 0.000000 12 H 1.800708 0.000000 13 H 2.901110 2.288254 0.000000 14 H 2.259481 2.900274 1.801374 0.000000 15 O 6.296687 5.703930 4.727885 5.441638 0.000000 16 C 5.352783 4.648053 4.044939 4.846671 1.220550 17 O 5.654405 4.984207 4.981942 5.654025 2.234756 18 C 4.195292 3.264471 2.719291 3.793246 2.503710 19 C 4.847085 4.043643 4.640867 5.350745 3.406780 20 C 3.798488 2.723843 3.256193 4.193019 3.537723 21 H 4.424637 3.348428 2.232352 3.665267 2.929619 22 O 5.439768 4.722443 5.695079 6.293898 4.438870 23 H 3.665239 2.229784 3.331407 4.414780 4.535817 16 17 18 19 20 16 C 0.000000 17 O 1.408723 0.000000 18 C 1.489846 2.360882 0.000000 19 C 2.278934 1.409000 2.330249 0.000000 20 C 2.329277 2.359742 1.408453 1.488762 0.000000 21 H 2.249696 3.343388 1.092773 3.348469 2.235108 22 O 3.406642 2.234769 3.538791 1.220591 2.503219 23 H 3.349386 3.344659 2.235505 2.250524 1.092891 21 22 23 21 H 0.000000 22 O 4.535209 0.000000 23 H 2.699652 2.931262 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304297 1.356325 0.300276 2 1 0 1.153205 2.443381 0.196617 3 6 0 0.846581 0.695275 1.438118 4 1 0 0.346153 1.248954 2.247014 5 6 0 0.848711 -0.702575 1.435811 6 1 0 0.355932 -1.261141 2.245627 7 6 0 1.303289 -1.357346 0.292978 8 1 0 1.155047 -2.444646 0.187027 9 6 0 2.402999 0.762615 -0.514199 10 6 0 2.401480 -0.760376 -0.519803 11 1 0 3.378073 1.128232 -0.085652 12 1 0 2.354531 1.148885 -1.567032 13 1 0 2.350274 -1.139351 -1.574992 14 1 0 3.375789 -1.131232 -0.094046 15 8 0 -1.954153 -2.217723 0.056548 16 6 0 -1.468625 -1.138360 -0.241747 17 8 0 -2.154576 0.001988 0.220398 18 6 0 -0.276941 -0.705071 -1.023918 19 6 0 -1.466420 1.140572 -0.243660 20 6 0 -0.277590 0.703381 -1.025939 21 1 0 0.139482 -1.351316 -1.800521 22 8 0 -1.948908 2.221144 0.055355 23 1 0 0.145932 1.348328 -1.799943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578462 0.8574419 0.6506295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5790967110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514985621934E-01 A.U. after 18 cycles Convg = 0.6990D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051782 0.000063084 -0.000266602 2 1 0.000003733 -0.000004981 -0.000053144 3 6 -0.000303449 -0.000208870 -0.000622805 4 1 -0.000047877 0.000152465 -0.000009965 5 6 -0.000320036 -0.000176106 0.001024726 6 1 0.000176840 -0.000032779 -0.000031768 7 6 -0.000162632 0.000200409 -0.000187378 8 1 -0.000022487 -0.000046366 -0.000001383 9 6 0.000267270 -0.000096343 0.000041767 10 6 0.000432210 0.000081014 0.000074552 11 1 0.000102952 -0.000001408 0.000024097 12 1 0.000069543 0.000017760 0.000039593 13 1 0.000009851 0.000012028 -0.000030935 14 1 -0.000060560 -0.000032954 0.000016009 15 8 0.000029387 0.000094376 -0.000017429 16 6 -0.000144876 0.000000968 -0.000130951 17 8 0.000024754 -0.000074770 -0.000023784 18 6 0.000468888 -0.000243850 -0.000084525 19 6 0.000059220 -0.000051786 0.000052580 20 6 -0.000345626 0.000593527 0.000278032 21 1 -0.000216194 -0.000102972 -0.000011266 22 8 -0.000005801 0.000042093 0.000003317 23 1 0.000036670 -0.000184539 -0.000082735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024726 RMS 0.000217280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000717576 RMS 0.000085829 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 16 17 18 20 22 23 24 25 26 27 28 29 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06298 0.00033 0.00360 0.00554 0.00898 Eigenvalues --- 0.00993 0.01242 0.01401 0.01577 0.01866 Eigenvalues --- 0.01959 0.02345 0.02465 0.02628 0.02713 Eigenvalues --- 0.03416 0.03576 0.03833 0.03979 0.04442 Eigenvalues --- 0.05009 0.05234 0.05580 0.05779 0.06318 Eigenvalues --- 0.06405 0.07160 0.07273 0.07345 0.07844 Eigenvalues --- 0.08816 0.11097 0.11249 0.12205 0.13531 Eigenvalues --- 0.14321 0.15945 0.16633 0.17869 0.22954 Eigenvalues --- 0.27100 0.29020 0.30741 0.31208 0.31383 Eigenvalues --- 0.31591 0.34473 0.34923 0.35449 0.35765 Eigenvalues --- 0.37222 0.37536 0.38424 0.39507 0.40280 Eigenvalues --- 0.41359 0.42562 0.53215 0.60589 0.67468 Eigenvalues --- 0.74082 1.19119 1.20406 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D10 A5 1 -0.20674 -0.20463 -0.20363 0.19485 0.18833 D22 D83 D39 D17 D76 1 0.18598 -0.16980 -0.16913 0.16683 0.16333 RFO step: Lambda0=1.445624658D-07 Lambda=-3.09283462D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01086483 RMS(Int)= 0.00013449 Iteration 2 RMS(Cart)= 0.00013183 RMS(Int)= 0.00005891 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08322 -0.00005 0.00000 -0.00036 -0.00036 2.08285 R2 2.63288 -0.00031 0.00000 -0.00137 -0.00140 2.63148 R3 2.81753 -0.00042 0.00000 -0.00295 -0.00301 2.81453 R4 4.53250 -0.00001 0.00000 0.00870 0.00876 4.54127 R5 2.07982 -0.00001 0.00000 0.00027 0.00027 2.08008 R6 2.64156 -0.00072 0.00000 -0.00392 -0.00390 2.63766 R7 2.07924 0.00017 0.00000 0.00231 0.00230 2.08154 R8 2.63305 -0.00002 0.00000 -0.00142 -0.00141 2.63165 R9 5.11183 -0.00011 0.00000 0.00115 0.00120 5.11303 R10 5.83406 -0.00005 0.00000 -0.01866 -0.01864 5.81542 R11 2.08335 0.00001 0.00000 -0.00046 -0.00046 2.08289 R12 2.81754 -0.00033 0.00000 -0.00261 -0.00262 2.81492 R13 4.52637 0.00006 0.00000 0.01303 0.01307 4.53944 R14 2.87806 -0.00009 0.00000 -0.00027 -0.00025 2.87781 R15 2.12802 -0.00003 0.00000 0.00038 0.00038 2.12839 R16 2.12122 -0.00004 0.00000 -0.00083 -0.00083 2.12039 R17 5.03198 -0.00008 0.00000 0.01115 0.01110 5.04307 R18 2.12093 0.00000 0.00000 0.00072 0.00072 2.12165 R19 2.12800 -0.00001 0.00000 -0.00017 -0.00017 2.12783 R20 5.03749 0.00008 0.00000 -0.00408 -0.00413 5.03336 R21 2.30650 0.00002 0.00000 0.00005 0.00005 2.30656 R22 2.66210 0.00004 0.00000 0.00118 0.00118 2.66328 R23 2.81540 -0.00008 0.00000 -0.00293 -0.00294 2.81247 R24 2.66262 0.00007 0.00000 -0.00002 -0.00001 2.66262 R25 2.66159 0.00015 0.00000 0.00084 0.00080 2.66239 R26 2.06504 0.00011 0.00000 0.00168 0.00167 2.06671 R27 2.81335 0.00007 0.00000 0.00204 0.00204 2.81539 R28 2.30658 0.00000 0.00000 -0.00006 -0.00006 2.30652 R29 2.06526 -0.00011 0.00000 0.00020 0.00019 2.06546 A1 2.09397 0.00003 0.00000 0.00164 0.00164 2.09561 A2 2.02895 0.00000 0.00000 0.00213 0.00215 2.03110 A3 1.42504 -0.00006 0.00000 0.00032 0.00033 1.42537 A4 2.09357 -0.00005 0.00000 -0.00543 -0.00545 2.08812 A5 2.15900 0.00006 0.00000 0.00275 0.00275 2.16176 A6 2.10704 -0.00004 0.00000 0.00096 0.00096 2.10801 A7 2.06305 0.00012 0.00000 0.00032 0.00027 2.06332 A8 2.10015 -0.00008 0.00000 -0.00004 -0.00003 2.10012 A9 2.10105 -0.00004 0.00000 -0.00290 -0.00294 2.09812 A10 2.06210 0.00007 0.00000 0.00409 0.00408 2.06618 A11 1.57259 0.00004 0.00000 0.00133 0.00133 1.57391 A12 2.10741 -0.00003 0.00000 -0.00182 -0.00177 2.10564 A13 2.07421 -0.00002 0.00000 -0.00894 -0.00893 2.06527 A14 0.91412 0.00003 0.00000 0.00639 0.00638 0.92050 A15 2.09257 0.00010 0.00000 0.00269 0.00269 2.09525 A16 2.09355 -0.00016 0.00000 0.00140 0.00130 2.09485 A17 2.16178 -0.00002 0.00000 -0.00757 -0.00755 2.15423 A18 2.02810 0.00006 0.00000 0.00071 0.00073 2.02884 A19 1.42342 -0.00003 0.00000 0.00131 0.00133 1.42474 A20 1.98174 -0.00003 0.00000 0.00007 -0.00003 1.98171 A21 1.87643 -0.00003 0.00000 -0.00549 -0.00531 1.87113 A22 1.92146 0.00000 0.00000 0.00188 0.00180 1.92326 A23 1.90386 0.00001 0.00000 -0.00069 -0.00077 1.90309 A24 1.91837 0.00004 0.00000 0.00190 0.00203 1.92040 A25 1.78988 0.00005 0.00000 -0.01578 -0.01580 1.77409 A26 1.85730 0.00001 0.00000 0.00228 0.00221 1.85952 A27 2.57977 -0.00006 0.00000 0.01863 0.01862 2.59839 A28 0.97015 -0.00005 0.00000 0.01363 0.01369 0.98384 A29 1.98135 0.00002 0.00000 0.00278 0.00262 1.98397 A30 1.92166 -0.00002 0.00000 -0.00261 -0.00262 1.91904 A31 1.87477 0.00000 0.00000 0.00385 0.00407 1.87884 A32 1.91895 0.00004 0.00000 -0.00138 -0.00126 1.91769 A33 1.90400 -0.00002 0.00000 -0.00033 -0.00043 1.90358 A34 1.79701 0.00002 0.00000 0.01362 0.01358 1.81060 A35 1.85848 -0.00001 0.00000 -0.00251 -0.00259 1.85590 A36 0.97005 -0.00001 0.00000 -0.01696 -0.01695 0.95311 A37 2.57329 0.00000 0.00000 -0.01625 -0.01634 2.55695 A38 2.02860 0.00000 0.00000 -0.00060 -0.00059 2.02801 A39 2.35136 0.00001 0.00000 0.00172 0.00173 2.35308 A40 1.90317 -0.00002 0.00000 -0.00108 -0.00111 1.90207 A41 1.88417 0.00003 0.00000 0.00051 0.00049 1.88466 A42 1.42602 0.00002 0.00000 -0.00105 -0.00106 1.42497 A43 1.57137 -0.00008 0.00000 -0.00238 -0.00238 1.56899 A44 2.08081 0.00002 0.00000 -0.00204 -0.00204 2.07877 A45 1.86629 0.00007 0.00000 0.00283 0.00284 1.86913 A46 2.10124 -0.00003 0.00000 0.00239 0.00240 2.10364 A47 2.20252 -0.00001 0.00000 -0.00180 -0.00184 2.20068 A48 1.90262 0.00000 0.00000 0.00024 0.00023 1.90284 A49 2.02822 0.00002 0.00000 0.00043 0.00044 2.02866 A50 2.35231 -0.00001 0.00000 -0.00065 -0.00065 2.35165 A51 1.86845 -0.00008 0.00000 -0.00239 -0.00241 1.86604 A52 2.20305 0.00007 0.00000 -0.00482 -0.00488 2.19817 A53 2.10400 -0.00002 0.00000 0.00100 0.00098 2.10498 A54 1.12131 -0.00003 0.00000 0.00301 0.00300 1.12432 A55 1.42106 -0.00011 0.00000 -0.00056 -0.00059 1.42047 A56 1.12517 -0.00010 0.00000 -0.00781 -0.00786 1.11731 A57 1.42701 -0.00012 0.00000 -0.00445 -0.00455 1.42246 D1 -0.01592 -0.00004 0.00000 -0.01346 -0.01345 -0.02937 D2 2.95408 0.00000 0.00000 -0.00536 -0.00536 2.94872 D3 2.72723 -0.00010 0.00000 -0.01771 -0.01766 2.70957 D4 -0.58596 -0.00006 0.00000 -0.00961 -0.00957 -0.59552 D5 -1.77090 -0.00002 0.00000 -0.01715 -0.01717 -1.78808 D6 1.19910 0.00002 0.00000 -0.00905 -0.00908 1.19002 D7 -2.96158 -0.00005 0.00000 0.01792 0.01791 -2.94367 D8 1.21394 -0.00002 0.00000 0.02256 0.02256 1.23650 D9 -0.80240 -0.00001 0.00000 0.02191 0.02194 -0.78046 D10 0.56412 0.00000 0.00000 0.02205 0.02200 0.58612 D11 -1.54354 0.00003 0.00000 0.02669 0.02665 -1.51689 D12 2.72331 0.00004 0.00000 0.02604 0.02603 2.74934 D13 -2.21029 0.00004 0.00000 0.00912 0.00910 -2.20119 D14 -0.10537 0.00005 0.00000 0.01195 0.01196 -0.09341 D15 -2.97757 0.00000 0.00000 0.01079 0.01080 -2.96677 D16 -0.00474 0.00002 0.00000 0.00646 0.00649 0.00175 D17 -0.81207 -0.00001 0.00000 -0.00038 -0.00036 -0.81243 D18 -0.00686 0.00004 0.00000 0.01895 0.01895 0.01209 D19 2.96597 0.00006 0.00000 0.01463 0.01465 2.98061 D20 2.15863 0.00003 0.00000 0.00779 0.00780 2.16643 D21 -2.95451 -0.00001 0.00000 -0.00297 -0.00299 -2.95750 D22 0.59212 -0.00002 0.00000 -0.01658 -0.01664 0.57547 D23 -1.20093 0.00002 0.00000 -0.00438 -0.00439 -1.20532 D24 0.01767 0.00001 0.00000 -0.00742 -0.00743 0.01024 D25 -2.71888 0.00000 0.00000 -0.02103 -0.02108 -2.73996 D26 1.77126 0.00004 0.00000 -0.00883 -0.00883 1.76243 D27 -1.80602 0.00001 0.00000 0.00064 0.00063 -1.80539 D28 1.74061 0.00000 0.00000 -0.01297 -0.01302 1.72759 D29 -0.05243 0.00003 0.00000 -0.00077 -0.00077 -0.05320 D30 -1.86717 -0.00005 0.00000 0.00489 0.00491 -1.86226 D31 0.00225 0.00004 0.00000 0.00816 0.00820 0.01045 D32 2.31668 -0.00003 0.00000 0.00304 0.00305 2.31974 D33 0.32036 -0.00007 0.00000 -0.00122 -0.00119 0.31916 D34 2.18978 0.00001 0.00000 0.00205 0.00209 2.19187 D35 -1.77897 -0.00006 0.00000 -0.00307 -0.00305 -1.78203 D36 2.20885 -0.00009 0.00000 0.00413 0.00414 2.21299 D37 -2.20491 -0.00001 0.00000 0.00740 0.00742 -2.19749 D38 0.10952 -0.00007 0.00000 0.00227 0.00228 0.11180 D39 -0.56288 0.00003 0.00000 0.02934 0.02936 -0.53353 D40 -2.72270 -0.00001 0.00000 0.03112 0.03111 -2.69158 D41 1.54357 0.00002 0.00000 0.03332 0.03330 1.57687 D42 2.96931 0.00001 0.00000 0.01577 0.01577 2.98508 D43 0.80949 -0.00003 0.00000 0.01755 0.01753 0.82702 D44 -1.20743 -0.00001 0.00000 0.01975 0.01972 -1.18771 D45 0.11433 -0.00008 0.00000 0.00202 0.00202 0.11635 D46 2.21704 0.00002 0.00000 0.00453 0.00454 2.22158 D47 -0.00232 0.00002 0.00000 -0.02976 -0.02978 -0.03210 D48 2.15897 0.00003 0.00000 -0.03221 -0.03228 2.12669 D49 -2.09221 0.00003 0.00000 -0.03621 -0.03635 -2.12857 D50 1.15094 0.00004 0.00000 -0.01797 -0.01796 1.13298 D51 2.08984 -0.00003 0.00000 -0.03716 -0.03707 2.05277 D52 -2.03206 -0.00002 0.00000 -0.03962 -0.03957 -2.07163 D53 -0.00006 -0.00003 0.00000 -0.04362 -0.04364 -0.04370 D54 -3.04009 -0.00001 0.00000 -0.02537 -0.02524 -3.06533 D55 -2.16318 0.00000 0.00000 -0.03374 -0.03369 -2.19687 D56 -0.00189 0.00002 0.00000 -0.03619 -0.03619 -0.03808 D57 2.03011 0.00001 0.00000 -0.04019 -0.04026 1.98985 D58 -1.00993 0.00002 0.00000 -0.02195 -0.02186 -1.03179 D59 -1.15710 -0.00003 0.00000 -0.02372 -0.02372 -1.18082 D60 1.00419 -0.00002 0.00000 -0.02617 -0.02622 0.97797 D61 3.03619 -0.00003 0.00000 -0.03017 -0.03029 3.00590 D62 -0.00385 -0.00002 0.00000 -0.01192 -0.01189 -0.01574 D63 0.95655 0.00002 0.00000 0.01685 0.01677 0.97332 D64 -2.37268 0.00004 0.00000 0.03533 0.03559 -2.33709 D65 2.80121 0.00004 0.00000 0.02993 0.02974 2.83095 D66 -0.95047 0.00004 0.00000 0.00923 0.00928 -0.94119 D67 -2.79121 0.00001 0.00000 0.02056 0.02072 -2.77048 D68 2.37009 0.00006 0.00000 0.03705 0.03671 2.40679 D69 -3.11950 -0.00007 0.00000 -0.01242 -0.01242 -3.13191 D70 0.01246 -0.00004 0.00000 -0.00870 -0.00870 0.00376 D71 -1.63576 -0.00001 0.00000 0.01206 0.01206 -1.62370 D72 3.12042 0.00008 0.00000 0.01535 0.01537 3.13579 D73 0.44305 0.00003 0.00000 0.00943 0.00942 0.45247 D74 1.51801 -0.00004 0.00000 0.00739 0.00738 1.52539 D75 -0.00900 0.00005 0.00000 0.01068 0.01068 0.00168 D76 -2.68637 -0.00001 0.00000 0.00476 0.00474 -2.68163 D77 -0.01117 0.00002 0.00000 0.00359 0.00359 -0.00758 D78 3.12190 0.00003 0.00000 0.00518 0.00516 3.12707 D79 -1.41754 -0.00003 0.00000 -0.00619 -0.00618 -1.42372 D80 2.21093 0.00004 0.00000 0.00639 0.00635 2.21728 D81 0.00205 -0.00003 0.00000 -0.00816 -0.00816 -0.00611 D82 -2.65266 0.00004 0.00000 0.00442 0.00437 -2.64829 D83 2.64464 0.00002 0.00000 -0.00023 -0.00022 2.64442 D84 -0.01008 0.00009 0.00000 0.01235 0.01232 0.00224 D85 -0.05594 0.00004 0.00000 -0.00116 -0.00116 -0.05710 D86 -0.58944 0.00008 0.00000 -0.00248 -0.00248 -0.59191 D87 -1.76361 0.00001 0.00000 0.00006 0.00006 -1.76354 D88 -2.29710 0.00006 0.00000 -0.00126 -0.00125 -2.29835 D89 1.93747 -0.00007 0.00000 -0.00871 -0.00872 1.92875 D90 1.40397 -0.00003 0.00000 -0.01003 -0.01003 1.39394 D91 0.00553 0.00001 0.00000 0.00313 0.00312 0.00864 D92 2.69345 -0.00002 0.00000 -0.01047 -0.01050 2.68295 D93 -3.12530 0.00000 0.00000 0.00111 0.00112 -3.12418 D94 -0.43737 -0.00004 0.00000 -0.01248 -0.01250 -0.44987 D95 -1.93101 -0.00003 0.00000 -0.01260 -0.01258 -1.94359 D96 -1.39915 -0.00011 0.00000 -0.01608 -0.01604 -1.41520 D97 1.75672 0.00005 0.00000 0.00265 0.00266 1.75938 D98 2.28858 -0.00002 0.00000 -0.00083 -0.00081 2.28778 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.049629 0.001800 NO RMS Displacement 0.010869 0.001200 NO Predicted change in Energy=-1.597123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040619 -0.005095 -0.038208 2 1 0 0.081787 -0.188985 1.047762 3 6 0 1.147655 0.520809 -0.699270 4 1 0 2.061947 0.783703 -0.145582 5 6 0 1.144448 0.520644 -2.095058 6 1 0 2.061016 0.772822 -2.651492 7 6 0 0.035092 -0.002705 -2.754449 8 1 0 0.071278 -0.177709 -3.842085 9 6 0 -1.316209 0.155429 -0.631096 10 6 0 -1.321321 0.132279 -2.153781 11 1 0 -1.719364 1.145820 -0.277347 12 1 0 -2.008797 -0.632222 -0.232412 13 1 0 -1.986808 -0.694153 -2.520736 14 1 0 -1.769385 1.092474 -2.534751 15 8 0 2.280951 -2.381186 -3.602568 16 6 0 1.712629 -2.282241 -2.526914 17 8 0 2.522046 -2.416040 -1.380966 18 6 0 0.305276 -2.051622 -2.101254 19 6 0 1.695658 -2.286464 -0.247140 20 6 0 0.293948 -2.048642 -0.692428 21 1 0 -0.525932 -2.338437 -2.751574 22 8 0 2.246122 -2.394492 0.836873 23 1 0 -0.547976 -2.334959 -0.056959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102198 0.000000 3 C 1.392518 2.166102 0.000000 4 H 2.172441 2.508231 1.100733 0.000000 5 C 2.392795 3.392659 1.395792 2.170590 0.000000 6 H 3.393584 4.304289 2.170003 2.505934 1.101504 7 C 2.716247 3.807057 2.394916 3.395992 1.392609 8 H 3.807915 4.889871 3.394673 4.307112 2.165986 9 C 1.489384 2.211691 2.491742 3.470215 2.886417 10 C 2.519801 3.510242 2.891782 3.987947 2.496856 11 H 2.116443 2.604181 2.964533 3.800895 3.449107 12 H 2.152000 2.491152 3.392731 4.310839 3.839466 13 H 3.278445 4.155533 3.823445 4.921162 3.385513 14 H 3.273148 4.231237 3.493553 4.525768 3.001790 15 O 4.834207 5.591747 4.258530 4.692040 3.461913 16 C 3.764926 4.451929 3.393607 3.897791 2.892316 17 O 3.711218 4.100409 3.313418 3.460667 3.321417 18 C 2.917958 3.665469 3.048371 3.866473 2.705698 19 C 2.826208 2.946314 2.895774 3.093607 3.405655 20 C 2.160617 2.555699 2.707571 3.383347 3.048270 21 H 3.623233 4.407314 3.897196 4.820381 3.375726 22 O 3.367378 3.097271 3.473521 3.331675 4.278776 23 H 2.403136 2.494437 3.382771 4.067629 3.895204 6 7 8 9 10 6 H 0.000000 7 C 2.171730 0.000000 8 H 2.506009 1.102220 0.000000 9 C 3.983570 2.521834 3.513766 0.000000 10 C 3.478249 1.489590 2.210383 1.522870 0.000000 11 H 4.479617 3.245498 4.203033 1.126297 2.169495 12 H 4.938570 3.306727 4.190828 1.122061 2.179162 13 H 4.307434 2.149605 2.499679 2.177667 1.122728 14 H 3.845488 2.122221 2.590468 2.169637 1.125999 15 O 3.301617 3.379402 3.129750 5.310709 4.625241 16 C 3.077385 2.839399 2.975360 4.325532 3.895380 17 O 3.463470 3.727677 4.132009 4.680487 4.675750 18 C 3.370886 2.167424 2.568424 3.108320 2.723600 19 C 3.908149 3.776193 4.473152 3.896358 4.311352 20 C 3.862786 2.916298 3.670193 2.730256 3.082380 21 H 4.047499 2.402166 2.492914 3.367541 2.663539 22 O 4.715383 4.848391 5.615758 4.620307 5.296720 23 H 4.816300 3.613285 4.400499 2.668680 3.328963 11 12 13 14 15 11 H 0.000000 12 H 1.802005 0.000000 13 H 2.913730 2.289268 0.000000 14 H 2.258589 2.886635 1.799863 0.000000 15 O 6.284854 5.728767 4.714892 5.441670 0.000000 16 C 5.347030 4.672934 4.025903 4.849039 1.220578 17 O 5.647511 5.002971 4.959206 5.661914 2.234918 18 C 4.201123 3.295785 2.696726 3.791765 2.503168 19 C 4.841885 4.057057 4.611425 5.353215 3.407410 20 C 3.798724 2.742352 3.221676 4.185464 3.539446 21 H 4.436905 3.384707 2.211586 3.655727 2.933362 22 O 5.431425 4.727928 5.664132 6.296911 4.439598 23 H 3.679204 2.250355 3.291304 4.402113 4.536112 16 17 18 19 20 16 C 0.000000 17 O 1.409346 0.000000 18 C 1.488293 2.359170 0.000000 19 C 2.279842 1.408996 2.329389 0.000000 20 C 2.330786 2.360823 1.408875 1.489842 0.000000 21 H 2.250507 3.342866 1.093656 3.348186 2.235233 22 O 3.407680 2.235041 3.537943 1.220560 2.503869 23 H 3.348700 3.344338 2.233262 2.252201 1.092994 21 22 23 21 H 0.000000 22 O 4.534797 0.000000 23 H 2.694708 2.934189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298217 1.354624 0.305985 2 1 0 1.140248 2.440793 0.205365 3 6 0 0.845203 0.685797 1.440248 4 1 0 0.351715 1.233479 2.257640 5 6 0 0.851041 -0.709944 1.429845 6 1 0 0.351464 -1.272348 2.234478 7 6 0 1.310898 -1.361535 0.288215 8 1 0 1.168227 -2.448922 0.178110 9 6 0 2.404195 0.769265 -0.501749 10 6 0 2.396138 -0.753302 -0.531044 11 1 0 3.372088 1.122878 -0.047120 12 1 0 2.375970 1.173958 -1.547907 13 1 0 2.323651 -1.114294 -1.591680 14 1 0 3.378350 -1.134056 -0.133351 15 8 0 -1.950839 -2.216783 0.064657 16 6 0 -1.469454 -1.138082 -0.242724 17 8 0 -2.157119 0.003455 0.215824 18 6 0 -0.281401 -0.704795 -1.027459 19 6 0 -1.465751 1.141756 -0.244121 20 6 0 -0.274699 0.704061 -1.024793 21 1 0 0.135129 -1.349532 -1.806498 22 8 0 -1.945777 2.222805 0.056998 23 1 0 0.146716 1.345149 -1.803285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576671 0.8581330 0.6508960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6174958810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514640276088E-01 A.U. after 14 cycles Convg = 0.4039D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114293 -0.000464951 0.000584876 2 1 0.000003553 0.000163906 0.000140993 3 6 0.000826022 0.000467467 0.001454678 4 1 0.000093675 -0.000365759 0.000014500 5 6 0.000795621 0.000107096 -0.002258634 6 1 -0.000467269 0.000199001 0.000110464 7 6 0.000460706 -0.000186905 0.000361666 8 1 0.000106375 -0.000147808 0.000008066 9 6 -0.000522681 0.000227199 -0.000159552 10 6 -0.001155310 -0.000057174 -0.000099280 11 1 -0.000349588 -0.000053718 0.000020879 12 1 -0.000046723 -0.000122670 -0.000091045 13 1 -0.000165171 0.000074733 -0.000043272 14 1 0.000169899 0.000131089 0.000004982 15 8 -0.000049545 -0.000149520 0.000045559 16 6 0.000426776 0.000050203 0.000269900 17 8 -0.000085887 0.000103961 0.000028998 18 6 -0.001005226 0.000093273 0.000178355 19 6 -0.000255857 0.000207022 -0.000107711 20 6 0.000556296 -0.000736736 -0.000799984 21 1 0.000467428 0.000200017 0.000206551 22 8 -0.000011899 -0.000051937 -0.000046901 23 1 0.000094512 0.000312213 0.000175911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258634 RMS 0.000474649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001592647 RMS 0.000200017 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 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06209 0.00065 0.00298 0.00680 0.00926 Eigenvalues --- 0.01028 0.01242 0.01398 0.01575 0.01848 Eigenvalues --- 0.01965 0.02323 0.02464 0.02631 0.02707 Eigenvalues --- 0.03432 0.03592 0.03835 0.03970 0.04450 Eigenvalues --- 0.05011 0.05228 0.05591 0.05773 0.06299 Eigenvalues --- 0.06397 0.07185 0.07258 0.07356 0.07835 Eigenvalues --- 0.08790 0.11122 0.11323 0.12206 0.13461 Eigenvalues --- 0.14323 0.15921 0.16601 0.17853 0.22971 Eigenvalues --- 0.27122 0.29001 0.30741 0.31206 0.31382 Eigenvalues --- 0.31581 0.34477 0.34901 0.35472 0.35763 Eigenvalues --- 0.37224 0.37552 0.38428 0.39482 0.40259 Eigenvalues --- 0.41536 0.42559 0.53234 0.60628 0.67550 Eigenvalues --- 0.74116 1.19120 1.20407 Eigenvectors required to have negative eigenvalues: R4 R13 D4 D10 D22 1 -0.21257 -0.20838 -0.19913 0.19070 0.18959 A5 D39 D83 D17 A17 1 0.18644 -0.17228 -0.16634 0.16566 0.16093 RFO step: Lambda0=3.870578277D-07 Lambda=-7.98116185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01227895 RMS(Int)= 0.00016103 Iteration 2 RMS(Cart)= 0.00016207 RMS(Int)= 0.00006689 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08285 0.00011 0.00000 0.00027 0.00027 2.08312 R2 2.63148 0.00069 0.00000 0.00108 0.00106 2.63254 R3 2.81453 0.00100 0.00000 0.00202 0.00197 2.81650 R4 4.54127 -0.00010 0.00000 -0.00496 -0.00486 4.53641 R5 2.08008 0.00000 0.00000 -0.00015 -0.00015 2.07993 R6 2.63766 0.00159 0.00000 0.00238 0.00241 2.64008 R7 2.08154 -0.00041 0.00000 -0.00134 -0.00135 2.08019 R8 2.63165 0.00006 0.00000 0.00091 0.00090 2.63255 R9 5.11303 0.00023 0.00000 0.00096 0.00100 5.11403 R10 5.81542 0.00004 0.00000 0.01199 0.01202 5.82744 R11 2.08289 0.00002 0.00000 0.00028 0.00028 2.08317 R12 2.81492 0.00091 0.00000 0.00140 0.00135 2.81627 R13 4.53944 -0.00008 0.00000 -0.00994 -0.00988 4.52955 R14 2.87781 0.00021 0.00000 0.00019 0.00020 2.87801 R15 2.12839 0.00008 0.00000 -0.00037 -0.00037 2.12802 R16 2.12039 0.00008 0.00000 0.00070 0.00070 2.12108 R17 5.04307 0.00006 0.00000 -0.00629 -0.00636 5.03672 R18 2.12165 0.00006 0.00000 -0.00061 -0.00061 2.12104 R19 2.12783 0.00004 0.00000 0.00025 0.00025 2.12808 R20 5.03336 -0.00008 0.00000 0.00149 0.00142 5.03477 R21 2.30656 -0.00005 0.00000 0.00000 0.00000 2.30656 R22 2.66328 -0.00014 0.00000 -0.00073 -0.00073 2.66255 R23 2.81247 0.00026 0.00000 0.00171 0.00170 2.81417 R24 2.66262 -0.00015 0.00000 -0.00007 -0.00006 2.66255 R25 2.66239 -0.00046 0.00000 -0.00045 -0.00049 2.66189 R26 2.06671 -0.00033 0.00000 -0.00120 -0.00120 2.06551 R27 2.81539 -0.00031 0.00000 -0.00114 -0.00114 2.81425 R28 2.30652 -0.00004 0.00000 0.00002 0.00002 2.30655 R29 2.06546 0.00017 0.00000 0.00023 0.00023 2.06569 A1 2.09561 -0.00012 0.00000 -0.00155 -0.00154 2.09407 A2 2.03110 0.00000 0.00000 -0.00193 -0.00191 2.02919 A3 1.42537 0.00017 0.00000 -0.00081 -0.00080 1.42457 A4 2.08812 0.00015 0.00000 0.00452 0.00450 2.09262 A5 2.16176 -0.00013 0.00000 -0.00143 -0.00143 2.16033 A6 2.10801 0.00009 0.00000 -0.00088 -0.00087 2.10714 A7 2.06332 -0.00031 0.00000 0.00008 0.00002 2.06334 A8 2.10012 0.00020 0.00000 -0.00006 -0.00003 2.10009 A9 2.09812 0.00005 0.00000 0.00220 0.00219 2.10030 A10 2.06618 -0.00014 0.00000 -0.00285 -0.00287 2.06331 A11 1.57391 -0.00009 0.00000 -0.00078 -0.00079 1.57312 A12 2.10564 0.00010 0.00000 0.00117 0.00121 2.10685 A13 2.06527 0.00010 0.00000 0.00667 0.00668 2.07195 A14 0.92050 -0.00006 0.00000 -0.00464 -0.00466 0.91584 A15 2.09525 -0.00021 0.00000 -0.00110 -0.00110 2.09416 A16 2.09485 0.00038 0.00000 -0.00246 -0.00253 2.09232 A17 2.15423 0.00000 0.00000 0.00601 0.00603 2.16026 A18 2.02884 -0.00014 0.00000 0.00016 0.00019 2.02902 A19 1.42474 0.00005 0.00000 -0.00074 -0.00073 1.42402 A20 1.98171 0.00009 0.00000 0.00029 0.00015 1.98186 A21 1.87113 0.00008 0.00000 0.00424 0.00445 1.87558 A22 1.92326 -0.00005 0.00000 -0.00185 -0.00194 1.92132 A23 1.90309 -0.00001 0.00000 0.00081 0.00074 1.90382 A24 1.92040 -0.00009 0.00000 -0.00177 -0.00160 1.91880 A25 1.77409 -0.00008 0.00000 0.01908 0.01905 1.79314 A26 1.85952 -0.00002 0.00000 -0.00165 -0.00174 1.85778 A27 2.59839 0.00008 0.00000 -0.02183 -0.02183 2.57656 A28 0.98384 0.00008 0.00000 -0.01566 -0.01556 0.96828 A29 1.98397 -0.00012 0.00000 -0.00155 -0.00174 1.98222 A30 1.91904 0.00007 0.00000 0.00233 0.00228 1.92132 A31 1.87884 0.00006 0.00000 -0.00373 -0.00349 1.87535 A32 1.91769 -0.00005 0.00000 0.00104 0.00121 1.91890 A33 1.90358 0.00007 0.00000 0.00008 0.00001 1.90358 A34 1.81060 -0.00012 0.00000 -0.01740 -0.01745 1.79315 A35 1.85590 -0.00002 0.00000 0.00194 0.00185 1.85775 A36 0.95311 0.00010 0.00000 0.01733 0.01738 0.97049 A37 2.55695 0.00006 0.00000 0.02029 0.02024 2.57719 A38 2.02801 0.00000 0.00000 0.00035 0.00036 2.02837 A39 2.35308 0.00000 0.00000 -0.00107 -0.00106 2.35203 A40 1.90207 -0.00001 0.00000 0.00070 0.00068 1.90275 A41 1.88466 -0.00008 0.00000 -0.00031 -0.00032 1.88434 A42 1.42497 -0.00011 0.00000 -0.00012 -0.00013 1.42484 A43 1.56899 0.00012 0.00000 0.00074 0.00073 1.56972 A44 2.07877 0.00000 0.00000 0.00051 0.00051 2.07928 A45 1.86913 -0.00015 0.00000 -0.00167 -0.00165 1.86747 A46 2.10364 0.00010 0.00000 -0.00096 -0.00095 2.10270 A47 2.20068 0.00001 0.00000 0.00166 0.00164 2.20232 A48 1.90284 0.00004 0.00000 -0.00008 -0.00009 1.90276 A49 2.02866 -0.00004 0.00000 -0.00027 -0.00026 2.02839 A50 2.35165 0.00000 0.00000 0.00034 0.00034 2.35200 A51 1.86604 0.00019 0.00000 0.00137 0.00137 1.86740 A52 2.19817 -0.00015 0.00000 0.00306 0.00303 2.20120 A53 2.10498 -0.00001 0.00000 -0.00150 -0.00148 2.10350 A54 1.12432 0.00005 0.00000 -0.00122 -0.00125 1.12307 A55 1.42047 0.00025 0.00000 0.00285 0.00279 1.42326 A56 1.11731 0.00019 0.00000 0.00397 0.00392 1.12123 A57 1.42246 0.00024 0.00000 0.00004 -0.00005 1.42241 D1 -0.02937 0.00010 0.00000 0.01023 0.01024 -0.01914 D2 2.94872 0.00002 0.00000 0.00427 0.00428 2.95300 D3 2.70957 0.00021 0.00000 0.01271 0.01277 2.72234 D4 -0.59552 0.00012 0.00000 0.00676 0.00681 -0.58871 D5 -1.78808 0.00006 0.00000 0.01362 0.01359 -1.77449 D6 1.19002 -0.00003 0.00000 0.00766 0.00763 1.19765 D7 -2.94367 0.00006 0.00000 -0.02156 -0.02157 -2.96525 D8 1.23650 -0.00004 0.00000 -0.02567 -0.02567 1.21083 D9 -0.78046 -0.00004 0.00000 -0.02511 -0.02507 -0.80552 D10 0.58612 -0.00001 0.00000 -0.02398 -0.02403 0.56209 D11 -1.51689 -0.00011 0.00000 -0.02808 -0.02812 -1.54502 D12 2.74934 -0.00011 0.00000 -0.02752 -0.02753 2.72181 D13 -2.20119 -0.00012 0.00000 -0.01055 -0.01056 -2.21175 D14 -0.09341 -0.00018 0.00000 -0.01334 -0.01332 -0.10673 D15 -2.96677 -0.00005 0.00000 -0.00474 -0.00473 -2.97151 D16 0.00175 -0.00003 0.00000 -0.00120 -0.00118 0.00057 D17 -0.81243 0.00004 0.00000 0.00371 0.00374 -0.80869 D18 0.01209 -0.00014 0.00000 -0.01075 -0.01075 0.00134 D19 2.98061 -0.00013 0.00000 -0.00721 -0.00720 2.97341 D20 2.16643 -0.00006 0.00000 -0.00230 -0.00228 2.16415 D21 -2.95750 0.00008 0.00000 0.00313 0.00311 -2.95439 D22 0.57547 0.00005 0.00000 0.01303 0.01296 0.58844 D23 -1.20532 -0.00002 0.00000 0.00551 0.00552 -1.19979 D24 0.01024 0.00009 0.00000 0.00679 0.00677 0.01702 D25 -2.73996 0.00006 0.00000 0.01670 0.01663 -2.72334 D26 1.76243 -0.00001 0.00000 0.00917 0.00919 1.77162 D27 -1.80539 0.00004 0.00000 0.00065 0.00063 -1.80476 D28 1.72759 0.00001 0.00000 0.01055 0.01048 1.73807 D29 -0.05320 -0.00006 0.00000 0.00303 0.00305 -0.05016 D30 -1.86226 0.00012 0.00000 -0.00867 -0.00866 -1.87092 D31 0.01045 -0.00004 0.00000 -0.01046 -0.01044 0.00001 D32 2.31974 0.00007 0.00000 -0.00757 -0.00757 2.31217 D33 0.31916 0.00016 0.00000 -0.00400 -0.00398 0.31518 D34 2.19187 0.00000 0.00000 -0.00579 -0.00576 2.18611 D35 -1.78203 0.00010 0.00000 -0.00290 -0.00289 -1.78492 D36 2.21299 0.00020 0.00000 -0.00808 -0.00807 2.20492 D37 -2.19749 0.00004 0.00000 -0.00988 -0.00985 -2.20734 D38 0.11180 0.00014 0.00000 -0.00699 -0.00698 0.10482 D39 -0.53353 -0.00010 0.00000 -0.03032 -0.03029 -0.56381 D40 -2.69158 0.00000 0.00000 -0.03235 -0.03235 -2.72393 D41 1.57687 -0.00005 0.00000 -0.03381 -0.03381 1.54306 D42 2.98508 -0.00010 0.00000 -0.02054 -0.02054 2.96454 D43 0.82702 -0.00001 0.00000 -0.02256 -0.02260 0.80442 D44 -1.18771 -0.00005 0.00000 -0.02403 -0.02406 -1.21177 D45 0.11635 0.00015 0.00000 -0.00691 -0.00692 0.10943 D46 2.22158 -0.00008 0.00000 -0.00743 -0.00742 2.21416 D47 -0.03210 -0.00001 0.00000 0.03339 0.03338 0.00127 D48 2.12669 -0.00005 0.00000 0.03612 0.03602 2.16271 D49 -2.12857 -0.00006 0.00000 0.03909 0.03894 -2.08963 D50 1.13298 -0.00012 0.00000 0.02234 0.02233 1.15531 D51 2.05277 0.00014 0.00000 0.03950 0.03963 2.09240 D52 -2.07163 0.00011 0.00000 0.04223 0.04227 -2.02935 D53 -0.04370 0.00010 0.00000 0.04520 0.04519 0.00149 D54 -3.06533 0.00004 0.00000 0.02845 0.02858 -3.03675 D55 -2.19687 0.00006 0.00000 0.03697 0.03705 -2.15982 D56 -0.03808 0.00003 0.00000 0.03970 0.03970 0.00162 D57 1.98985 0.00002 0.00000 0.04267 0.04261 2.03246 D58 -1.03179 -0.00004 0.00000 0.02593 0.02601 -1.00578 D59 -1.18082 0.00012 0.00000 0.02602 0.02604 -1.15478 D60 0.97797 0.00009 0.00000 0.02875 0.02869 1.00666 D61 3.00590 0.00008 0.00000 0.03172 0.03160 3.03750 D62 -0.01574 0.00002 0.00000 0.01497 0.01500 -0.00074 D63 0.97332 -0.00002 0.00000 -0.01737 -0.01746 0.95586 D64 -2.33709 -0.00009 0.00000 -0.03607 -0.03575 -2.37283 D65 2.83095 -0.00008 0.00000 -0.03186 -0.03210 2.79885 D66 -0.94119 -0.00007 0.00000 -0.01256 -0.01249 -0.95369 D67 -2.77048 -0.00010 0.00000 -0.02663 -0.02640 -2.79689 D68 2.40679 -0.00017 0.00000 -0.03523 -0.03558 2.37121 D69 -3.13191 0.00010 0.00000 0.00793 0.00793 -3.12398 D70 0.00376 0.00005 0.00000 0.00581 0.00581 0.00957 D71 -1.62370 0.00000 0.00000 -0.00918 -0.00919 -1.63288 D72 3.13579 -0.00012 0.00000 -0.01020 -0.01019 3.12560 D73 0.45247 -0.00005 0.00000 -0.00881 -0.00881 0.44366 D74 1.52539 0.00005 0.00000 -0.00651 -0.00652 1.51887 D75 0.00168 -0.00006 0.00000 -0.00753 -0.00752 -0.00584 D76 -2.68163 0.00001 0.00000 -0.00614 -0.00614 -2.68777 D77 -0.00758 -0.00002 0.00000 -0.00203 -0.00203 -0.00961 D78 3.12707 -0.00005 0.00000 -0.00313 -0.00313 3.12394 D79 -1.42372 0.00012 0.00000 0.00586 0.00586 -1.41786 D80 2.21728 0.00004 0.00000 0.00049 0.00047 2.21775 D81 -0.00611 0.00005 0.00000 0.00605 0.00604 -0.00007 D82 -2.64829 -0.00003 0.00000 0.00068 0.00064 -2.64765 D83 2.64442 0.00000 0.00000 0.00359 0.00360 2.64802 D84 0.00224 -0.00008 0.00000 -0.00178 -0.00180 0.00044 D85 -0.05710 -0.00007 0.00000 0.00358 0.00358 -0.05352 D86 -0.59191 -0.00018 0.00000 0.00562 0.00562 -0.58629 D87 -1.76354 0.00001 0.00000 0.00401 0.00401 -1.75953 D88 -2.29835 -0.00010 0.00000 0.00605 0.00605 -2.29230 D89 1.92875 0.00013 0.00000 0.00680 0.00679 1.93553 D90 1.39394 0.00002 0.00000 0.00884 0.00883 1.40276 D91 0.00864 -0.00002 0.00000 -0.00269 -0.00269 0.00595 D92 2.68295 0.00000 0.00000 0.00384 0.00383 2.68678 D93 -3.12418 0.00001 0.00000 -0.00130 -0.00130 -3.12548 D94 -0.44987 0.00004 0.00000 0.00523 0.00522 -0.44465 D95 -1.94359 -0.00008 0.00000 0.00877 0.00879 -1.93479 D96 -1.41520 0.00012 0.00000 0.01237 0.01240 -1.40280 D97 1.75938 -0.00021 0.00000 0.00177 0.00178 1.76116 D98 2.28778 -0.00001 0.00000 0.00537 0.00538 2.29315 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.055325 0.001800 NO RMS Displacement 0.012276 0.001200 NO Predicted change in Energy=-4.128794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037360 -0.001575 -0.038469 2 1 0 0.075619 -0.177979 1.048994 3 6 0 1.146420 0.523497 -0.697979 4 1 0 2.060351 0.783174 -0.142341 5 6 0 1.147437 0.519331 -2.095040 6 1 0 2.062524 0.774469 -2.651155 7 6 0 0.039011 -0.009054 -2.752986 8 1 0 0.078167 -0.190786 -3.839566 9 6 0 -1.320368 0.145381 -0.635417 10 6 0 -1.319153 0.142135 -2.158389 11 1 0 -1.746456 1.121500 -0.269709 12 1 0 -1.999611 -0.661499 -0.251464 13 1 0 -1.999052 -0.665235 -2.540084 14 1 0 -1.743244 1.117429 -2.528692 15 8 0 2.265476 -2.395243 -3.606779 16 6 0 1.705697 -2.286071 -2.527643 17 8 0 2.522910 -2.412692 -1.386896 18 6 0 0.300484 -2.050948 -2.094293 19 6 0 1.703177 -2.282096 -0.248407 20 6 0 0.298892 -2.048423 -0.685684 21 1 0 -0.533906 -2.336478 -2.740022 22 8 0 2.260536 -2.387544 0.832346 23 1 0 -0.537589 -2.332267 -0.041760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102342 0.000000 3 C 1.393079 2.165779 0.000000 4 H 2.172352 2.506443 1.100652 0.000000 5 C 2.394389 3.394111 1.397068 2.171649 0.000000 6 H 3.395535 4.306512 2.171895 2.508830 1.100792 7 C 2.714527 3.805906 2.394372 3.395424 1.393087 8 H 3.806022 4.888577 3.394250 4.306637 2.165866 9 C 1.490426 2.211466 2.496383 3.475509 2.891436 10 C 2.520881 3.512145 2.890897 3.987033 2.496069 11 H 2.120558 2.597610 2.984921 3.823933 3.474055 12 H 2.151771 2.496310 3.391328 4.310717 3.833673 13 H 3.293250 4.174105 3.834113 4.932120 3.391409 14 H 3.259438 4.217367 3.471948 4.502637 2.983591 15 O 4.840143 5.602496 4.269947 4.706032 3.468445 16 C 3.768057 4.460217 3.399137 3.903294 2.892937 17 O 3.716140 4.112996 3.315198 3.460699 3.315140 18 C 2.914717 3.665901 3.048454 3.865164 2.706227 19 C 2.831924 2.959646 2.895418 3.087831 3.401014 20 C 2.162608 2.560765 2.707994 3.378742 3.049538 21 H 3.616145 4.403099 3.895240 4.817711 3.376176 22 O 3.375452 3.114960 3.472364 3.323182 4.272997 23 H 2.400562 2.491330 3.379630 4.057756 3.897036 6 7 8 9 10 6 H 0.000000 7 C 2.172299 0.000000 8 H 2.506333 1.102369 0.000000 9 C 3.987845 2.521083 3.512190 0.000000 10 C 3.475400 1.490306 2.211266 1.522976 0.000000 11 H 4.505556 3.260783 4.218438 1.126100 2.169990 12 H 4.931679 3.292305 4.172914 1.122429 2.178351 13 H 4.310624 2.151650 2.495715 2.178409 1.122407 14 H 3.823152 2.120308 2.597568 2.169837 1.126134 15 O 3.316848 3.373427 3.114183 5.304907 4.624466 16 C 3.083746 2.830800 2.959766 4.318512 3.896441 17 O 3.459524 3.716643 4.114514 4.677525 4.678011 18 C 3.376072 2.161383 2.560391 3.095051 2.727076 19 C 3.904474 3.769494 4.462136 3.896697 4.319654 20 C 3.865514 2.915528 3.666948 2.727143 3.096042 21 H 4.053065 2.396936 2.487493 3.347762 2.664288 22 O 4.708749 4.842209 5.604930 4.625247 5.306406 23 H 4.818852 3.616702 4.403229 2.665316 3.348675 11 12 13 14 15 11 H 0.000000 12 H 1.800974 0.000000 13 H 2.900143 2.288623 0.000000 14 H 2.258989 2.901048 1.800960 0.000000 15 O 6.292783 5.696927 4.724083 5.437920 0.000000 16 C 5.350436 4.642148 4.043814 4.845515 1.220576 17 O 5.653857 4.980871 4.983130 5.653806 2.234829 18 C 4.193268 3.258378 2.721543 3.795279 2.503467 19 C 4.846121 4.041904 4.644623 5.351102 3.407000 20 C 3.795378 2.719416 3.260760 4.193999 3.538437 21 H 4.419314 3.338678 2.231520 3.665602 2.931085 22 O 5.439108 4.722577 5.699449 6.293780 4.439135 23 H 3.666309 2.230011 3.340134 4.420276 4.535472 16 17 18 19 20 16 C 0.000000 17 O 1.408962 0.000000 18 C 1.489194 2.360179 0.000000 19 C 2.279241 1.408962 2.329866 0.000000 20 C 2.329890 2.360221 1.408613 1.489238 0.000000 21 H 2.250214 3.343782 1.093023 3.348977 2.235360 22 O 3.407002 2.234839 3.538406 1.220571 2.503490 23 H 3.348743 3.344027 2.234816 2.250834 1.093118 21 22 23 21 H 0.000000 22 O 4.535783 0.000000 23 H 2.698268 2.932000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302611 -1.357630 0.298236 2 1 0 -1.151391 -2.444601 0.194392 3 6 0 -0.847745 -0.697189 1.437352 4 1 0 -0.352024 -1.251651 2.248689 5 6 0 -0.848384 0.699877 1.435533 6 1 0 -0.352086 1.257176 2.244760 7 6 0 -1.304509 1.356895 0.294932 8 1 0 -1.155569 2.443971 0.188637 9 6 0 -2.400364 -0.763674 -0.516333 10 6 0 -2.401862 0.759301 -0.517294 11 1 0 -3.375156 -1.132491 -0.089888 12 1 0 -2.349233 -1.147062 -1.570015 13 1 0 -2.353190 1.141557 -1.571481 14 1 0 -3.376850 1.126497 -0.089809 15 8 0 1.947827 2.220599 0.057593 16 6 0 1.466219 1.140122 -0.243122 17 8 0 2.155248 0.001268 0.218858 18 6 0 0.276827 0.703487 -1.025677 19 6 0 1.468547 -1.139118 -0.242808 20 6 0 0.278194 -0.705125 -1.025457 21 1 0 -0.143243 1.348255 -1.801896 22 8 0 1.952367 -2.218533 0.058150 23 1 0 -0.140665 -1.350012 -1.802364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577085 0.8578604 0.6508412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6040744502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515040195795E-01 A.U. after 18 cycles Convg = 0.7542D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008395 -0.000155981 0.000034080 2 1 0.000005823 0.000005536 0.000010745 3 6 0.000150912 -0.000006727 0.000056165 4 1 -0.000005459 -0.000015483 -0.000000222 5 6 0.000247136 -0.000003590 -0.000092252 6 1 -0.000080785 0.000020348 0.000066817 7 6 0.000057336 -0.000046479 -0.000023741 8 1 0.000032266 -0.000017868 0.000000855 9 6 -0.000087518 -0.000019086 -0.000027143 10 6 -0.000245791 0.000060954 0.000030554 11 1 -0.000007519 0.000005165 -0.000001389 12 1 -0.000018836 0.000010582 0.000010522 13 1 -0.000023606 -0.000010712 0.000002490 14 1 -0.000020193 0.000000356 -0.000007035 15 8 -0.000004985 0.000003037 0.000008902 16 6 0.000070141 -0.000000570 0.000013099 17 8 -0.000006358 -0.000011246 -0.000007294 18 6 -0.000053307 0.000059943 -0.000143445 19 6 -0.000050583 0.000025127 0.000011865 20 6 -0.000077548 0.000119211 0.000018029 21 1 0.000004085 -0.000091819 0.000098049 22 8 -0.000005154 0.000009117 -0.000014697 23 1 0.000128339 0.000060187 -0.000044951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247136 RMS 0.000067330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212454 RMS 0.000032326 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 16 17 18 20 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06294 0.00093 0.00384 0.00691 0.00895 Eigenvalues --- 0.00998 0.01238 0.01395 0.01580 0.01845 Eigenvalues --- 0.01959 0.02315 0.02460 0.02640 0.02705 Eigenvalues --- 0.03441 0.03596 0.03833 0.03973 0.04455 Eigenvalues --- 0.05009 0.05196 0.05585 0.05767 0.06290 Eigenvalues --- 0.06401 0.07165 0.07235 0.07349 0.07854 Eigenvalues --- 0.08766 0.11107 0.11332 0.12211 0.13450 Eigenvalues --- 0.14298 0.15954 0.16591 0.17867 0.22972 Eigenvalues --- 0.27204 0.29019 0.30754 0.31213 0.31384 Eigenvalues --- 0.31596 0.34483 0.34962 0.35488 0.35789 Eigenvalues --- 0.37234 0.37570 0.38421 0.39501 0.40317 Eigenvalues --- 0.41796 0.42577 0.53283 0.60572 0.67648 Eigenvalues --- 0.74177 1.19119 1.20407 Eigenvectors required to have negative eigenvalues: D4 R13 R4 D10 A5 1 -0.20704 -0.19636 -0.19591 0.18874 0.18721 D22 D39 D17 D83 D76 1 0.18216 -0.17483 0.17180 -0.16924 0.16503 RFO step: Lambda0=2.500793512D-07 Lambda=-1.17431482D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074254 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08312 0.00001 0.00000 0.00003 0.00003 2.08315 R2 2.63254 0.00009 0.00000 0.00001 0.00001 2.63255 R3 2.81650 0.00015 0.00000 0.00026 0.00026 2.81675 R4 4.53641 -0.00010 0.00000 -0.00155 -0.00155 4.53486 R5 2.07993 -0.00001 0.00000 -0.00004 -0.00004 2.07989 R6 2.64008 0.00004 0.00000 0.00037 0.00037 2.64044 R7 2.08019 -0.00008 0.00000 -0.00028 -0.00028 2.07992 R8 2.63255 0.00012 0.00000 -0.00011 -0.00011 2.63244 R9 5.11403 0.00002 0.00000 0.00116 0.00116 5.11519 R10 5.82744 -0.00004 0.00000 0.00395 0.00395 5.83139 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08318 R12 2.81627 0.00021 0.00000 0.00042 0.00042 2.81669 R13 4.52955 0.00000 0.00000 0.00213 0.00213 4.53168 R14 2.87801 0.00001 0.00000 0.00000 0.00000 2.87800 R15 2.12802 0.00001 0.00000 0.00003 0.00003 2.12805 R16 2.12108 0.00001 0.00000 0.00000 0.00000 2.12108 R17 5.03672 -0.00005 0.00000 0.00001 0.00001 5.03672 R18 2.12104 0.00002 0.00000 0.00003 0.00003 2.12107 R19 2.12808 0.00001 0.00000 -0.00002 -0.00002 2.12806 R20 5.03477 0.00002 0.00000 -0.00043 -0.00043 5.03435 R21 2.30656 -0.00001 0.00000 -0.00002 -0.00002 2.30653 R22 2.66255 -0.00001 0.00000 -0.00001 -0.00001 2.66254 R23 2.81417 0.00004 0.00000 0.00019 0.00019 2.81435 R24 2.66255 0.00001 0.00000 -0.00002 -0.00002 2.66253 R25 2.66189 -0.00001 0.00000 -0.00023 -0.00023 2.66167 R26 2.06551 -0.00002 0.00000 -0.00020 -0.00020 2.06531 R27 2.81425 -0.00005 0.00000 -0.00006 -0.00006 2.81420 R28 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 R29 2.06569 -0.00007 0.00000 -0.00024 -0.00024 2.06545 A1 2.09407 -0.00003 0.00000 -0.00008 -0.00008 2.09398 A2 2.02919 -0.00001 0.00000 -0.00001 -0.00001 2.02918 A3 1.42457 0.00001 0.00000 -0.00024 -0.00024 1.42433 A4 2.09262 0.00005 0.00000 0.00021 0.00021 2.09283 A5 2.16033 -0.00002 0.00000 -0.00052 -0.00052 2.15981 A6 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A7 2.06334 -0.00002 0.00000 -0.00001 -0.00001 2.06333 A8 2.10009 0.00002 0.00000 0.00003 0.00003 2.10012 A9 2.10030 -0.00001 0.00000 -0.00023 -0.00023 2.10007 A10 2.06331 -0.00003 0.00000 -0.00014 -0.00014 2.06317 A11 1.57312 -0.00001 0.00000 -0.00037 -0.00037 1.57276 A12 2.10685 0.00004 0.00000 0.00049 0.00049 2.10734 A13 2.07195 0.00004 0.00000 0.00094 0.00094 2.07290 A14 0.91584 -0.00003 0.00000 0.00020 0.00020 0.91605 A15 2.09416 -0.00003 0.00000 -0.00017 -0.00017 2.09398 A16 2.09232 0.00006 0.00000 0.00072 0.00072 2.09304 A17 2.16026 0.00000 0.00000 -0.00031 -0.00031 2.15995 A18 2.02902 -0.00002 0.00000 -0.00014 -0.00014 2.02889 A19 1.42402 0.00001 0.00000 0.00014 0.00014 1.42416 A20 1.98186 0.00001 0.00000 0.00008 0.00008 1.98194 A21 1.87558 0.00002 0.00000 -0.00011 -0.00011 1.87547 A22 1.92132 -0.00001 0.00000 0.00004 0.00004 1.92135 A23 1.90382 -0.00001 0.00000 -0.00006 -0.00006 1.90377 A24 1.91880 0.00000 0.00000 0.00008 0.00008 1.91889 A25 1.79314 0.00000 0.00000 -0.00066 -0.00066 1.79248 A26 1.85778 -0.00001 0.00000 -0.00005 -0.00005 1.85773 A27 2.57656 0.00001 0.00000 0.00088 0.00088 2.57744 A28 0.96828 0.00002 0.00000 0.00115 0.00115 0.96943 A29 1.98222 -0.00005 0.00000 -0.00019 -0.00019 1.98203 A30 1.92132 0.00002 0.00000 0.00008 0.00008 1.92140 A31 1.87535 0.00003 0.00000 0.00009 0.00009 1.87544 A32 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A33 1.90358 0.00001 0.00000 0.00013 0.00013 1.90372 A34 1.79315 -0.00002 0.00000 0.00054 0.00054 1.79369 A35 1.85775 -0.00001 0.00000 -0.00010 -0.00010 1.85765 A36 0.97049 0.00002 0.00000 -0.00126 -0.00126 0.96923 A37 2.57719 0.00001 0.00000 -0.00088 -0.00088 2.57631 A38 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A39 2.35203 0.00001 0.00000 -0.00002 -0.00002 2.35201 A40 1.90275 -0.00001 0.00000 0.00000 0.00000 1.90275 A41 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A42 1.42484 -0.00004 0.00000 0.00038 0.00038 1.42522 A43 1.56972 -0.00002 0.00000 -0.00054 -0.00054 1.56919 A44 2.07928 0.00006 0.00000 0.00032 0.00032 2.07960 A45 1.86747 -0.00001 0.00000 -0.00009 -0.00009 1.86738 A46 2.10270 0.00003 0.00000 0.00036 0.00036 2.10305 A47 2.20232 -0.00003 0.00000 -0.00032 -0.00032 2.20200 A48 1.90276 0.00001 0.00000 -0.00004 -0.00004 1.90271 A49 2.02839 -0.00001 0.00000 0.00001 0.00001 2.02840 A50 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A51 1.86740 0.00001 0.00000 0.00015 0.00015 1.86755 A52 2.20120 0.00000 0.00000 0.00020 0.00020 2.20140 A53 2.10350 -0.00002 0.00000 -0.00018 -0.00018 2.10332 A54 1.12307 -0.00004 0.00000 -0.00017 -0.00017 1.12290 A55 1.42326 0.00002 0.00000 0.00021 0.00021 1.42347 A56 1.12123 0.00000 0.00000 0.00066 0.00066 1.12189 A57 1.42241 0.00002 0.00000 0.00048 0.00048 1.42289 D1 -0.01914 -0.00001 0.00000 0.00015 0.00015 -0.01899 D2 2.95300 0.00000 0.00000 0.00037 0.00037 2.95337 D3 2.72234 0.00000 0.00000 0.00047 0.00047 2.72281 D4 -0.58871 0.00001 0.00000 0.00069 0.00069 -0.58802 D5 -1.77449 0.00002 0.00000 0.00092 0.00092 -1.77357 D6 1.19765 0.00002 0.00000 0.00114 0.00114 1.19879 D7 -2.96525 0.00001 0.00000 0.00108 0.00108 -2.96417 D8 1.21083 0.00000 0.00000 0.00118 0.00118 1.21201 D9 -0.80552 0.00000 0.00000 0.00127 0.00127 -0.80425 D10 0.56209 0.00001 0.00000 0.00079 0.00079 0.56287 D11 -1.54502 -0.00001 0.00000 0.00089 0.00089 -1.54413 D12 2.72181 0.00000 0.00000 0.00098 0.00098 2.72279 D13 -2.21175 -0.00001 0.00000 -0.00038 -0.00038 -2.21212 D14 -0.10673 -0.00005 0.00000 -0.00076 -0.00076 -0.10749 D15 -2.97151 -0.00002 0.00000 -0.00161 -0.00161 -2.97311 D16 0.00057 -0.00001 0.00000 -0.00075 -0.00075 -0.00018 D17 -0.80869 0.00001 0.00000 -0.00080 -0.00080 -0.80949 D18 0.00134 -0.00002 0.00000 -0.00139 -0.00139 -0.00005 D19 2.97341 -0.00001 0.00000 -0.00053 -0.00053 2.97288 D20 2.16415 0.00002 0.00000 -0.00058 -0.00058 2.16357 D21 -2.95439 0.00002 0.00000 0.00067 0.00067 -2.95372 D22 0.58844 0.00001 0.00000 -0.00047 -0.00047 0.58797 D23 -1.19979 0.00001 0.00000 0.00051 0.00051 -1.19928 D24 0.01702 0.00003 0.00000 0.00146 0.00146 0.01848 D25 -2.72334 0.00002 0.00000 0.00032 0.00032 -2.72302 D26 1.77162 0.00001 0.00000 0.00130 0.00130 1.77292 D27 -1.80476 0.00001 0.00000 0.00044 0.00044 -1.80432 D28 1.73807 0.00000 0.00000 -0.00070 -0.00070 1.73737 D29 -0.05016 0.00000 0.00000 0.00028 0.00028 -0.04988 D30 -1.87092 0.00001 0.00000 0.00024 0.00024 -1.87068 D31 0.00001 0.00000 0.00000 0.00021 0.00021 0.00022 D32 2.31217 -0.00001 0.00000 -0.00044 -0.00044 2.31173 D33 0.31518 0.00001 0.00000 0.00008 0.00008 0.31526 D34 2.18611 0.00000 0.00000 0.00005 0.00005 2.18616 D35 -1.78492 -0.00001 0.00000 -0.00060 -0.00060 -1.78551 D36 2.20492 0.00002 0.00000 0.00020 0.00020 2.20512 D37 -2.20734 0.00002 0.00000 0.00017 0.00017 -2.20717 D38 0.10482 0.00000 0.00000 -0.00048 -0.00048 0.10434 D39 -0.56381 0.00000 0.00000 0.00186 0.00186 -0.56195 D40 -2.72393 0.00003 0.00000 0.00195 0.00195 -2.72199 D41 1.54306 0.00001 0.00000 0.00197 0.00197 1.54503 D42 2.96454 0.00000 0.00000 0.00078 0.00078 2.96532 D43 0.80442 0.00002 0.00000 0.00087 0.00087 0.80528 D44 -1.21177 0.00000 0.00000 0.00089 0.00089 -1.21088 D45 0.10943 0.00000 0.00000 -0.00054 -0.00054 0.10888 D46 2.21416 -0.00003 0.00000 -0.00073 -0.00073 2.21343 D47 0.00127 -0.00001 0.00000 -0.00195 -0.00195 -0.00068 D48 2.16271 -0.00002 0.00000 -0.00199 -0.00199 2.16072 D49 -2.08963 -0.00003 0.00000 -0.00203 -0.00203 -2.09166 D50 1.15531 -0.00004 0.00000 -0.00081 -0.00081 1.15450 D51 2.09240 0.00002 0.00000 -0.00208 -0.00208 2.09031 D52 -2.02935 0.00001 0.00000 -0.00212 -0.00212 -2.03147 D53 0.00149 0.00000 0.00000 -0.00216 -0.00216 -0.00067 D54 -3.03675 -0.00001 0.00000 -0.00094 -0.00094 -3.03769 D55 -2.15982 0.00001 0.00000 -0.00212 -0.00212 -2.16194 D56 0.00162 0.00000 0.00000 -0.00216 -0.00216 -0.00055 D57 2.03246 -0.00001 0.00000 -0.00220 -0.00220 2.03026 D58 -1.00578 -0.00002 0.00000 -0.00098 -0.00098 -1.00676 D59 -1.15478 0.00002 0.00000 -0.00109 -0.00109 -1.15587 D60 1.00666 0.00001 0.00000 -0.00113 -0.00113 1.00553 D61 3.03750 0.00001 0.00000 -0.00117 -0.00117 3.03633 D62 -0.00074 0.00000 0.00000 0.00005 0.00005 -0.00069 D63 0.95586 0.00001 0.00000 -0.00022 -0.00022 0.95564 D64 -2.37283 0.00002 0.00000 0.00129 0.00129 -2.37155 D65 2.79885 0.00001 0.00000 0.00036 0.00036 2.79921 D66 -0.95369 -0.00001 0.00000 -0.00022 -0.00022 -0.95390 D67 -2.79689 -0.00002 0.00000 0.00019 0.00019 -2.79670 D68 2.37121 -0.00002 0.00000 0.00171 0.00170 2.37292 D69 -3.12398 0.00000 0.00000 0.00008 0.00008 -3.12391 D70 0.00957 0.00000 0.00000 -0.00014 -0.00014 0.00943 D71 -1.63288 -0.00003 0.00000 -0.00082 -0.00082 -1.63370 D72 3.12560 0.00000 0.00000 -0.00038 -0.00038 3.12521 D73 0.44366 0.00003 0.00000 -0.00016 -0.00016 0.44350 D74 1.51887 -0.00003 0.00000 -0.00055 -0.00055 1.51832 D75 -0.00584 0.00000 0.00000 -0.00011 -0.00011 -0.00595 D76 -2.68777 0.00003 0.00000 0.00011 0.00011 -2.68767 D77 -0.00961 0.00000 0.00000 0.00033 0.00033 -0.00928 D78 3.12394 0.00000 0.00000 0.00042 0.00042 3.12436 D79 -1.41786 0.00005 0.00000 0.00007 0.00007 -1.41779 D80 2.21775 0.00007 0.00000 -0.00022 -0.00022 2.21753 D81 -0.00007 0.00000 0.00000 0.00030 0.00030 0.00023 D82 -2.64765 0.00003 0.00000 0.00001 0.00001 -2.64763 D83 2.64802 -0.00001 0.00000 0.00030 0.00030 2.64832 D84 0.00044 0.00001 0.00000 0.00001 0.00001 0.00045 D85 -0.05352 0.00000 0.00000 0.00026 0.00026 -0.05327 D86 -0.58629 -0.00003 0.00000 0.00040 0.00040 -0.58589 D87 -1.75953 -0.00002 0.00000 -0.00069 -0.00069 -1.76022 D88 -2.29230 -0.00004 0.00000 -0.00055 -0.00055 -2.29285 D89 1.93553 0.00001 0.00000 -0.00054 -0.00054 1.93499 D90 1.40276 -0.00001 0.00000 -0.00040 -0.00040 1.40236 D91 0.00595 0.00000 0.00000 -0.00040 -0.00040 0.00556 D92 2.68678 -0.00002 0.00000 0.00000 0.00000 2.68678 D93 -3.12548 0.00000 0.00000 -0.00052 -0.00052 -3.12599 D94 -0.44465 -0.00002 0.00000 -0.00012 -0.00012 -0.44477 D95 -1.93479 -0.00005 0.00000 -0.00018 -0.00018 -1.93498 D96 -1.40280 -0.00001 0.00000 -0.00005 -0.00005 -1.40285 D97 1.76116 -0.00003 0.00000 -0.00061 -0.00061 1.76054 D98 2.29315 0.00000 0.00000 -0.00048 -0.00048 2.29267 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003020 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-4.621069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037178 -0.001684 -0.038308 2 1 0 0.075250 -0.178497 1.049108 3 6 0 1.146675 0.522936 -0.697458 4 1 0 2.060733 0.781689 -0.141637 5 6 0 1.147682 0.519705 -2.094716 6 1 0 2.062563 0.775942 -2.650374 7 6 0 0.039180 -0.008186 -2.752808 8 1 0 0.078579 -0.189788 -3.839402 9 6 0 -1.320564 0.145868 -0.635419 10 6 0 -1.319449 0.141695 -2.158386 11 1 0 -1.745835 1.122596 -0.270333 12 1 0 -2.000462 -0.660161 -0.250844 13 1 0 -1.998340 -0.666797 -2.539545 14 1 0 -1.744842 1.116142 -2.529392 15 8 0 2.265427 -2.396682 -3.607101 16 6 0 1.705754 -2.286754 -2.527999 17 8 0 2.522954 -2.413115 -1.387223 18 6 0 0.300506 -2.051147 -2.094686 19 6 0 1.703292 -2.281728 -0.248788 20 6 0 0.299045 -2.048261 -0.686196 21 1 0 -0.534129 -2.336674 -2.739918 22 8 0 2.260706 -2.386405 0.832009 23 1 0 -0.537221 -2.331666 -0.042018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102355 0.000000 3 C 1.393086 2.165746 0.000000 4 H 2.172355 2.506386 1.100632 0.000000 5 C 2.394552 3.394293 1.397262 2.171823 0.000000 6 H 3.395553 4.306569 2.171807 2.508745 1.100646 7 C 2.714508 3.805900 2.394389 3.395408 1.393029 8 H 3.805971 4.888525 3.394204 4.306527 2.165708 9 C 1.490562 2.211593 2.496657 3.475810 2.891633 10 C 2.521056 3.512226 2.891613 3.987794 2.496734 11 H 2.120607 2.598099 2.984735 3.823969 3.473368 12 H 2.151915 2.496088 3.391704 4.310935 3.834417 13 H 3.292703 4.173326 3.834041 4.931952 3.391624 14 H 3.260465 4.218352 3.474011 4.505068 2.985193 15 O 4.841218 5.603348 4.271041 4.706738 3.470155 16 C 3.768852 4.460828 3.399677 3.903341 2.894026 17 O 3.716673 4.113451 3.315164 3.460044 3.315623 18 C 2.915190 3.666197 3.048631 3.864940 2.706841 19 C 2.831755 2.959499 2.894350 3.086060 3.400615 20 C 2.162593 2.560739 2.707334 3.377677 3.049354 21 H 3.616250 4.402930 3.895396 4.817526 3.376933 22 O 3.374673 3.114194 3.470532 3.320360 4.272003 23 H 2.399742 2.490344 3.378440 4.056139 3.896509 6 7 8 9 10 6 H 0.000000 7 C 2.172425 0.000000 8 H 2.506515 1.102370 0.000000 9 C 3.987805 2.521106 3.512233 0.000000 10 C 3.475964 1.490528 2.211375 1.522974 0.000000 11 H 4.504294 3.260004 4.217712 1.126117 2.169958 12 H 4.932373 3.293180 4.173896 1.122427 2.178410 13 H 4.310999 2.151914 2.496149 2.178417 1.122424 14 H 3.824488 2.120558 2.597392 2.169926 1.126122 15 O 3.319943 3.375041 3.115549 5.306108 4.625307 16 C 3.085837 2.831938 2.960530 4.319503 3.896900 17 O 3.460866 3.717208 4.114770 4.678273 4.678227 18 C 3.377287 2.162199 2.560848 3.095837 2.727062 19 C 3.904618 3.769400 4.461885 3.896975 4.319318 20 C 3.865762 2.915530 3.666774 2.727620 3.095606 21 H 4.054529 2.398062 2.488653 3.348196 2.664061 22 O 4.708151 4.841695 5.604363 4.625066 5.305776 23 H 4.818674 3.616514 4.403064 2.665319 3.347897 11 12 13 14 15 11 H 0.000000 12 H 1.800954 0.000000 13 H 2.900863 2.288711 0.000000 14 H 2.259069 2.900410 1.800899 0.000000 15 O 6.293612 5.698927 4.723545 5.439085 0.000000 16 C 5.351091 4.644058 4.042858 4.846268 1.220565 17 O 5.654313 4.982519 4.981924 5.654582 2.234827 18 C 4.193855 3.260222 2.720113 3.795279 2.503539 19 C 4.846273 4.043176 4.643022 5.351291 3.406975 20 C 3.795893 2.721045 3.259037 4.193840 3.538325 21 H 4.419686 3.340107 2.229922 3.664981 2.931402 22 O 5.438806 4.723350 5.697709 6.293748 4.439124 23 H 3.666715 2.231280 3.338308 4.419588 4.535292 16 17 18 19 20 16 C 0.000000 17 O 1.408955 0.000000 18 C 1.489292 2.360254 0.000000 19 C 2.279218 1.408951 2.329875 0.000000 20 C 2.329795 2.360154 1.408494 1.489209 0.000000 21 H 2.250439 3.343857 1.092915 3.348851 2.234980 22 O 3.406986 2.234833 3.538407 1.220568 2.503477 23 H 3.348589 3.343782 2.234709 2.250588 1.092989 21 22 23 21 H 0.000000 22 O 4.535662 0.000000 23 H 2.697906 2.931776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303528 -1.357276 0.297295 2 1 0 -1.152812 -2.444233 0.192435 3 6 0 -0.847648 -0.698083 1.436737 4 1 0 -0.351542 -1.253460 2.247185 5 6 0 -0.848100 0.699179 1.436355 6 1 0 -0.352372 1.255284 2.246554 7 6 0 -1.304219 1.357232 0.296420 8 1 0 -1.154542 2.444291 0.190976 9 6 0 -2.401338 -0.762064 -0.516530 10 6 0 -2.401374 0.760910 -0.517412 11 1 0 -3.376167 -1.129911 -0.089289 12 1 0 -2.351484 -1.145535 -1.570241 13 1 0 -2.350964 1.143176 -1.571531 14 1 0 -3.376528 1.129156 -0.091241 15 8 0 1.950038 2.219637 0.057730 16 6 0 1.467354 1.139642 -0.242947 17 8 0 2.155517 0.000099 0.218601 18 6 0 0.277353 0.704175 -1.025416 19 6 0 1.467656 -1.139576 -0.243060 20 6 0 0.277733 -0.704319 -1.025606 21 1 0 -0.142508 1.349115 -1.801452 22 8 0 1.950348 -2.219487 0.057918 23 1 0 -0.141642 -1.348790 -1.802398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576781 0.8577204 0.6507716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5913992328 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515045236929E-01 A.U. after 11 cycles Convg = 0.6004D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010316 -0.000020820 -0.000039345 2 1 -0.000003067 0.000008958 -0.000000188 3 6 -0.000011899 -0.000021064 0.000009832 4 1 0.000000166 -0.000012930 -0.000002506 5 6 0.000022626 -0.000013777 0.000067263 6 1 -0.000015509 -0.000013973 -0.000000736 7 6 -0.000018211 -0.000001183 -0.000027926 8 1 0.000014251 -0.000004796 0.000000150 9 6 0.000016517 -0.000007142 0.000004401 10 6 -0.000027230 0.000045909 0.000017174 11 1 0.000001377 -0.000002424 0.000002378 12 1 -0.000000217 0.000003463 0.000002089 13 1 -0.000002234 -0.000001142 -0.000003160 14 1 -0.000001316 0.000001128 0.000000067 15 8 -0.000002693 0.000011050 0.000003902 16 6 -0.000018699 0.000019337 0.000001560 17 8 -0.000000420 -0.000003633 -0.000009600 18 6 0.000081847 -0.000018053 -0.000031607 19 6 -0.000005207 0.000031998 0.000006797 20 6 -0.000058292 0.000026360 -0.000006436 21 1 -0.000015310 -0.000058205 0.000013945 22 8 -0.000004477 -0.000002395 -0.000006474 23 1 0.000037680 0.000033335 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081847 RMS 0.000022270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037344 RMS 0.000008750 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 16 17 18 20 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06325 0.00099 0.00414 0.00707 0.00846 Eigenvalues --- 0.00993 0.01231 0.01375 0.01567 0.01820 Eigenvalues --- 0.01959 0.02305 0.02459 0.02647 0.02698 Eigenvalues --- 0.03434 0.03609 0.03833 0.03959 0.04434 Eigenvalues --- 0.05012 0.05155 0.05594 0.05760 0.06275 Eigenvalues --- 0.06398 0.07163 0.07212 0.07339 0.07864 Eigenvalues --- 0.08700 0.11110 0.11386 0.12220 0.13328 Eigenvalues --- 0.14269 0.15959 0.16554 0.17864 0.22965 Eigenvalues --- 0.27298 0.29031 0.30752 0.31216 0.31381 Eigenvalues --- 0.31602 0.34490 0.34995 0.35508 0.35807 Eigenvalues --- 0.37243 0.37584 0.38401 0.39490 0.40380 Eigenvalues --- 0.42002 0.42605 0.53314 0.60534 0.67711 Eigenvalues --- 0.74210 1.19119 1.20406 Eigenvectors required to have negative eigenvalues: D4 R4 R13 D10 A5 1 -0.20789 -0.19924 -0.19526 0.19114 0.18690 D22 D39 D17 D83 D76 1 0.18233 -0.17368 0.17098 -0.16736 0.16345 RFO step: Lambda0=1.716403991D-09 Lambda=-1.13919716D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017335 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R2 2.63255 -0.00004 0.00000 -0.00006 -0.00006 2.63250 R3 2.81675 -0.00001 0.00000 -0.00003 -0.00003 2.81672 R4 4.53486 -0.00003 0.00000 -0.00050 -0.00050 4.53436 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64044 -0.00003 0.00000 -0.00004 -0.00004 2.64040 R7 2.07992 0.00000 0.00000 0.00001 0.00001 2.07992 R8 2.63244 0.00002 0.00000 -0.00001 -0.00001 2.63244 R9 5.11519 -0.00001 0.00000 0.00018 0.00018 5.11537 R10 5.83139 -0.00003 0.00000 0.00036 0.00036 5.83175 R11 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R12 2.81669 0.00001 0.00000 -0.00002 -0.00002 2.81667 R13 4.53168 0.00001 0.00000 0.00082 0.00082 4.53250 R14 2.87800 0.00000 0.00000 0.00000 0.00000 2.87800 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R16 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12107 R17 5.03672 -0.00002 0.00000 -0.00001 -0.00001 5.03671 R18 2.12107 0.00000 0.00000 0.00000 0.00000 2.12108 R19 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12806 R20 5.03435 0.00004 0.00000 0.00051 0.00051 5.03486 R21 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 R22 2.66254 -0.00001 0.00000 0.00001 0.00001 2.66255 R23 2.81435 -0.00003 0.00000 -0.00009 -0.00009 2.81426 R24 2.66253 0.00000 0.00000 0.00001 0.00001 2.66254 R25 2.66167 0.00000 0.00000 0.00000 0.00000 2.66166 R26 2.06531 0.00001 0.00000 0.00001 0.00001 2.06532 R27 2.81420 -0.00001 0.00000 0.00005 0.00005 2.81425 R28 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R29 2.06545 -0.00002 0.00000 -0.00005 -0.00005 2.06540 A1 2.09398 -0.00001 0.00000 -0.00001 -0.00001 2.09397 A2 2.02918 0.00000 0.00000 -0.00004 -0.00004 2.02915 A3 1.42433 0.00000 0.00000 -0.00001 -0.00001 1.42432 A4 2.09283 0.00001 0.00000 0.00001 0.00001 2.09284 A5 2.15981 0.00000 0.00000 -0.00008 -0.00008 2.15973 A6 2.10716 0.00000 0.00000 0.00002 0.00002 2.10718 A7 2.06333 0.00000 0.00000 -0.00004 -0.00004 2.06329 A8 2.10012 0.00000 0.00000 0.00002 0.00002 2.10013 A9 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A10 2.06317 0.00000 0.00000 0.00006 0.00006 2.06323 A11 1.57276 0.00000 0.00000 0.00000 0.00000 1.57276 A12 2.10734 0.00000 0.00000 -0.00007 -0.00007 2.10727 A13 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A14 0.91605 0.00000 0.00000 0.00006 0.00006 0.91611 A15 2.09398 0.00000 0.00000 -0.00004 -0.00004 2.09395 A16 2.09304 -0.00001 0.00000 0.00001 0.00001 2.09305 A17 2.15995 -0.00001 0.00000 -0.00012 -0.00012 2.15983 A18 2.02889 0.00001 0.00000 0.00011 0.00011 2.02900 A19 1.42416 0.00000 0.00000 0.00002 0.00002 1.42417 A20 1.98194 0.00000 0.00000 -0.00001 -0.00001 1.98193 A21 1.87547 0.00000 0.00000 -0.00006 -0.00006 1.87541 A22 1.92135 0.00000 0.00000 0.00004 0.00004 1.92139 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90376 A24 1.91889 0.00000 0.00000 0.00003 0.00003 1.91892 A25 1.79248 0.00000 0.00000 -0.00015 -0.00015 1.79233 A26 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A27 2.57744 0.00000 0.00000 0.00021 0.00021 2.57765 A28 0.96943 0.00000 0.00000 0.00034 0.00034 0.96976 A29 1.98203 -0.00001 0.00000 0.00001 0.00001 1.98204 A30 1.92140 0.00000 0.00000 -0.00009 -0.00009 1.92131 A31 1.87544 0.00001 0.00000 0.00004 0.00004 1.87548 A32 1.91890 0.00000 0.00000 0.00002 0.00002 1.91892 A33 1.90372 0.00000 0.00000 0.00000 0.00000 1.90372 A34 1.79369 0.00000 0.00000 0.00009 0.00009 1.79378 A35 1.85765 0.00000 0.00000 0.00001 0.00001 1.85766 A36 0.96923 0.00001 0.00000 -0.00029 -0.00029 0.96894 A37 2.57631 0.00000 0.00000 -0.00014 -0.00014 2.57617 A38 2.02839 0.00000 0.00000 0.00000 0.00000 2.02840 A39 2.35201 0.00000 0.00000 0.00002 0.00002 2.35202 A40 1.90275 0.00000 0.00000 -0.00002 -0.00002 1.90273 A41 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A42 1.42522 -0.00001 0.00000 0.00008 0.00008 1.42530 A43 1.56919 -0.00001 0.00000 -0.00021 -0.00021 1.56897 A44 2.07960 0.00002 0.00000 0.00028 0.00028 2.07988 A45 1.86738 0.00001 0.00000 0.00008 0.00008 1.86746 A46 2.10305 0.00000 0.00000 0.00006 0.00006 2.10311 A47 2.20200 -0.00001 0.00000 -0.00020 -0.00020 2.20180 A48 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A49 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A50 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A51 1.86755 -0.00001 0.00000 -0.00007 -0.00007 1.86748 A52 2.20140 0.00001 0.00000 0.00010 0.00010 2.20151 A53 2.10332 0.00000 0.00000 -0.00001 -0.00001 2.10331 A54 1.12290 -0.00001 0.00000 -0.00020 -0.00020 1.12270 A55 1.42347 -0.00001 0.00000 -0.00014 -0.00014 1.42333 A56 1.12189 0.00000 0.00000 0.00015 0.00015 1.12204 A57 1.42289 0.00000 0.00000 0.00010 0.00010 1.42298 D1 -0.01899 0.00000 0.00000 0.00019 0.00019 -0.01880 D2 2.95337 0.00000 0.00000 0.00014 0.00014 2.95351 D3 2.72281 0.00000 0.00000 0.00008 0.00008 2.72289 D4 -0.58802 0.00000 0.00000 0.00003 0.00003 -0.58798 D5 -1.77357 0.00001 0.00000 0.00027 0.00027 -1.77330 D6 1.19879 0.00001 0.00000 0.00022 0.00022 1.19901 D7 -2.96417 0.00000 0.00000 0.00016 0.00016 -2.96401 D8 1.21201 0.00000 0.00000 0.00021 0.00021 1.21222 D9 -0.80425 0.00000 0.00000 0.00023 0.00023 -0.80403 D10 0.56287 0.00000 0.00000 0.00026 0.00026 0.56313 D11 -1.54413 0.00000 0.00000 0.00030 0.00030 -1.54383 D12 2.72279 0.00000 0.00000 0.00032 0.00032 2.72312 D13 -2.21212 -0.00001 0.00000 -0.00016 -0.00016 -2.21228 D14 -0.10749 -0.00001 0.00000 -0.00020 -0.00020 -0.10769 D15 -2.97311 -0.00001 0.00000 -0.00017 -0.00017 -2.97328 D16 -0.00018 -0.00001 0.00000 -0.00014 -0.00014 -0.00033 D17 -0.80949 -0.00001 0.00000 -0.00019 -0.00019 -0.80968 D18 -0.00005 -0.00001 0.00000 -0.00022 -0.00022 -0.00026 D19 2.97288 0.00000 0.00000 -0.00019 -0.00019 2.97269 D20 2.16357 0.00000 0.00000 -0.00024 -0.00024 2.16333 D21 -2.95372 0.00001 0.00000 0.00021 0.00021 -2.95351 D22 0.58797 0.00000 0.00000 -0.00005 -0.00005 0.58792 D23 -1.19928 0.00000 0.00000 0.00012 0.00012 -1.19916 D24 0.01848 0.00001 0.00000 0.00025 0.00025 0.01873 D25 -2.72302 0.00001 0.00000 -0.00001 -0.00001 -2.72303 D26 1.77292 0.00001 0.00000 0.00016 0.00016 1.77307 D27 -1.80432 0.00001 0.00000 0.00020 0.00020 -1.80412 D28 1.73737 0.00000 0.00000 -0.00006 -0.00006 1.73731 D29 -0.04988 0.00000 0.00000 0.00011 0.00011 -0.04977 D30 -1.87068 -0.00001 0.00000 0.00002 0.00002 -1.87066 D31 0.00022 0.00001 0.00000 0.00013 0.00013 0.00035 D32 2.31173 0.00000 0.00000 -0.00014 -0.00014 2.31159 D33 0.31526 0.00000 0.00000 0.00003 0.00003 0.31529 D34 2.18616 0.00001 0.00000 0.00014 0.00014 2.18630 D35 -1.78551 0.00000 0.00000 -0.00013 -0.00013 -1.78564 D36 2.20512 -0.00001 0.00000 -0.00003 -0.00003 2.20509 D37 -2.20717 0.00000 0.00000 0.00008 0.00008 -2.20709 D38 0.10434 -0.00001 0.00000 -0.00019 -0.00019 0.10415 D39 -0.56195 0.00000 0.00000 0.00034 0.00034 -0.56161 D40 -2.72199 0.00000 0.00000 0.00038 0.00038 -2.72161 D41 1.54503 0.00000 0.00000 0.00038 0.00038 1.54542 D42 2.96532 0.00000 0.00000 0.00012 0.00012 2.96545 D43 0.80528 0.00000 0.00000 0.00016 0.00016 0.80544 D44 -1.21088 0.00000 0.00000 0.00016 0.00016 -1.21072 D45 0.10888 -0.00001 0.00000 -0.00022 -0.00022 0.10866 D46 2.21343 -0.00001 0.00000 -0.00029 -0.00029 2.21315 D47 -0.00068 0.00000 0.00000 -0.00039 -0.00039 -0.00107 D48 2.16072 0.00000 0.00000 -0.00048 -0.00048 2.16023 D49 -2.09166 0.00000 0.00000 -0.00045 -0.00045 -2.09212 D50 1.15450 -0.00001 0.00000 -0.00020 -0.00020 1.15430 D51 2.09031 0.00000 0.00000 -0.00047 -0.00047 2.08985 D52 -2.03147 0.00000 0.00000 -0.00056 -0.00056 -2.03204 D53 -0.00067 0.00000 0.00000 -0.00053 -0.00053 -0.00120 D54 -3.03769 0.00000 0.00000 -0.00028 -0.00028 -3.03797 D55 -2.16194 0.00000 0.00000 -0.00046 -0.00046 -2.16240 D56 -0.00055 0.00000 0.00000 -0.00055 -0.00055 -0.00110 D57 2.03026 0.00000 0.00000 -0.00052 -0.00052 2.02974 D58 -1.00676 -0.00001 0.00000 -0.00027 -0.00027 -1.00703 D59 -1.15587 0.00001 0.00000 -0.00014 -0.00014 -1.15601 D60 1.00553 0.00000 0.00000 -0.00024 -0.00024 1.00529 D61 3.03633 0.00000 0.00000 -0.00020 -0.00020 3.03613 D62 -0.00069 0.00000 0.00000 0.00005 0.00005 -0.00064 D63 0.95564 0.00000 0.00000 -0.00009 -0.00009 0.95555 D64 -2.37155 0.00001 0.00000 0.00043 0.00043 -2.37111 D65 2.79921 0.00000 0.00000 0.00006 0.00006 2.79927 D66 -0.95390 0.00000 0.00000 -0.00019 -0.00019 -0.95410 D67 -2.79670 -0.00001 0.00000 -0.00015 -0.00015 -2.79685 D68 2.37292 0.00000 0.00000 0.00021 0.00021 2.37313 D69 -3.12391 -0.00001 0.00000 -0.00017 -0.00017 -3.12408 D70 0.00943 0.00000 0.00000 -0.00012 -0.00012 0.00931 D71 -1.63370 -0.00001 0.00000 -0.00008 -0.00008 -1.63378 D72 3.12521 0.00001 0.00000 0.00013 0.00013 3.12534 D73 0.44350 0.00001 0.00000 0.00030 0.00030 0.44380 D74 1.51832 -0.00002 0.00000 -0.00015 -0.00015 1.51817 D75 -0.00595 0.00000 0.00000 0.00006 0.00006 -0.00589 D76 -2.68767 0.00000 0.00000 0.00023 0.00023 -2.68744 D77 -0.00928 0.00000 0.00000 0.00013 0.00013 -0.00916 D78 3.12436 0.00000 0.00000 0.00005 0.00005 3.12441 D79 -1.41779 0.00001 0.00000 0.00000 0.00000 -1.41779 D80 2.21753 0.00001 0.00000 -0.00004 -0.00004 2.21749 D81 0.00023 0.00000 0.00000 0.00001 0.00001 0.00025 D82 -2.64763 0.00000 0.00000 -0.00003 -0.00003 -2.64766 D83 2.64832 0.00000 0.00000 -0.00007 -0.00007 2.64825 D84 0.00045 0.00001 0.00000 -0.00011 -0.00011 0.00034 D85 -0.05327 0.00000 0.00000 0.00010 0.00010 -0.05317 D86 -0.58589 0.00000 0.00000 0.00020 0.00020 -0.58570 D87 -1.76022 0.00000 0.00000 -0.00023 -0.00023 -1.76045 D88 -2.29285 0.00000 0.00000 -0.00013 -0.00013 -2.29298 D89 1.93499 -0.00001 0.00000 -0.00013 -0.00013 1.93486 D90 1.40236 -0.00001 0.00000 -0.00003 -0.00003 1.40233 D91 0.00556 0.00000 0.00000 -0.00009 -0.00009 0.00547 D92 2.68678 0.00000 0.00000 -0.00001 -0.00001 2.68677 D93 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12599 D94 -0.44477 0.00000 0.00000 0.00009 0.00009 -0.44469 D95 -1.93498 -0.00002 0.00000 -0.00015 -0.00015 -1.93513 D96 -1.40285 -0.00002 0.00000 -0.00013 -0.00013 -1.40299 D97 1.76054 -0.00001 0.00000 -0.00019 -0.00019 1.76035 D98 2.29267 -0.00001 0.00000 -0.00017 -0.00017 2.29250 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-5.610184D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4906 -DE/DX = 0.0 ! ! R4 R(1,23) 2.3997 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3973 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R8 R(5,7) 1.393 -DE/DX = 0.0 ! ! R9 R(5,18) 2.7068 -DE/DX = 0.0 ! ! R10 R(6,16) 3.0858 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,10) 1.4905 -DE/DX = 0.0 ! ! R13 R(7,21) 2.3981 -DE/DX = 0.0 ! ! R14 R(9,10) 1.523 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R16 R(9,12) 1.1224 -DE/DX = 0.0 ! ! R17 R(9,23) 2.6653 -DE/DX = 0.0 ! ! R18 R(10,13) 1.1224 -DE/DX = 0.0 ! ! R19 R(10,14) 1.1261 -DE/DX = 0.0 ! ! R20 R(10,21) 2.6641 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.409 -DE/DX = 0.0 ! ! R23 R(16,18) 1.4893 -DE/DX = 0.0 ! ! R24 R(17,19) 1.409 -DE/DX = 0.0 ! ! R25 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R26 R(18,21) 1.0929 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4892 -DE/DX = 0.0 ! ! R28 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R29 R(20,23) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9763 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2637 -DE/DX = 0.0 ! ! A3 A(2,1,23) 81.6082 -DE/DX = 0.0 ! ! A4 A(3,1,9) 119.9101 -DE/DX = 0.0 ! ! A5 A(3,1,23) 123.748 -DE/DX = 0.0 ! ! A6 A(1,3,4) 120.7312 -DE/DX = 0.0 ! ! A7 A(1,3,5) 118.2201 -DE/DX = 0.0 ! ! A8 A(4,3,5) 120.3278 -DE/DX = 0.0 ! ! A9 A(3,5,6) 120.3251 -DE/DX = 0.0 ! ! A10 A(3,5,7) 118.211 -DE/DX = 0.0 ! ! A11 A(3,5,18) 90.1123 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7416 -DE/DX = 0.0 ! ! A13 A(6,5,18) 118.7682 -DE/DX = 0.0 ! ! A14 A(7,5,18) 52.4857 -DE/DX = 0.0 ! ! A15 A(5,7,8) 119.9765 -DE/DX = 0.0 ! ! A16 A(5,7,10) 119.9224 -DE/DX = 0.0 ! ! A17 A(5,7,21) 123.7561 -DE/DX = 0.0 ! ! A18 A(8,7,10) 116.2466 -DE/DX = 0.0 ! ! A19 A(8,7,21) 81.5981 -DE/DX = 0.0 ! ! A20 A(1,9,10) 113.5566 -DE/DX = 0.0 ! ! A21 A(1,9,11) 107.4564 -DE/DX = 0.0 ! ! A22 A(1,9,12) 110.0855 -DE/DX = 0.0 ! ! A23 A(10,9,11) 109.0777 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.944 -DE/DX = 0.0 ! ! A25 A(10,9,23) 102.7017 -DE/DX = 0.0 ! ! A26 A(11,9,12) 106.4403 -DE/DX = 0.0 ! ! A27 A(11,9,23) 147.6767 -DE/DX = 0.0 ! ! A28 A(12,9,23) 55.5441 -DE/DX = 0.0 ! ! A29 A(7,10,9) 113.562 -DE/DX = 0.0 ! ! A30 A(7,10,13) 110.088 -DE/DX = 0.0 ! ! A31 A(7,10,14) 107.4545 -DE/DX = 0.0 ! ! A32 A(9,10,13) 109.9448 -DE/DX = 0.0 ! ! A33 A(9,10,14) 109.075 -DE/DX = 0.0 ! ! A34 A(9,10,21) 102.7708 -DE/DX = 0.0 ! ! A35 A(13,10,14) 106.4354 -DE/DX = 0.0 ! ! A36 A(13,10,21) 55.533 -DE/DX = 0.0 ! ! A37 A(14,10,21) 147.6116 -DE/DX = 0.0 ! ! A38 A(15,16,17) 116.2183 -DE/DX = 0.0 ! ! A39 A(15,16,18) 134.76 -DE/DX = 0.0 ! ! A40 A(17,16,18) 109.0194 -DE/DX = 0.0 ! ! A41 A(16,17,19) 107.9644 -DE/DX = 0.0 ! ! A42 A(5,18,16) 81.659 -DE/DX = 0.0 ! ! A43 A(5,18,20) 89.9077 -DE/DX = 0.0 ! ! A44 A(5,18,21) 119.1524 -DE/DX = 0.0 ! ! A45 A(16,18,20) 106.9929 -DE/DX = 0.0 ! ! A46 A(16,18,21) 120.4961 -DE/DX = 0.0 ! ! A47 A(20,18,21) 126.1654 -DE/DX = 0.0 ! ! A48 A(17,19,20) 109.0175 -DE/DX = 0.0 ! ! A49 A(17,19,22) 116.2188 -DE/DX = 0.0 ! ! A50 A(20,19,22) 134.7615 -DE/DX = 0.0 ! ! A51 A(18,20,19) 107.0028 -DE/DX = 0.0 ! ! A52 A(18,20,23) 126.131 -DE/DX = 0.0 ! ! A53 A(19,20,23) 120.5112 -DE/DX = 0.0 ! ! A54 A(7,21,18) 64.3373 -DE/DX = 0.0 ! ! A55 A(10,21,18) 81.5587 -DE/DX = 0.0 ! ! A56 A(1,23,20) 64.2794 -DE/DX = 0.0 ! ! A57 A(9,23,20) 81.5253 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0878 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2157 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 156.0054 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.691 -DE/DX = 0.0 ! ! D5 D(23,1,3,4) -101.6181 -DE/DX = 0.0 ! ! D6 D(23,1,3,5) 68.6854 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -169.8345 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 69.4431 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -46.0802 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 32.2503 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -88.4721 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 156.0046 -DE/DX = 0.0 ! ! D13 D(2,1,23,20) -126.7454 -DE/DX = 0.0 ! ! D14 D(3,1,23,20) -6.1587 -DE/DX = 0.0 ! ! D15 D(1,3,5,6) -170.3468 -DE/DX = 0.0 ! ! D16 D(1,3,5,7) -0.0105 -DE/DX = 0.0 ! ! D17 D(1,3,5,18) -46.3806 -DE/DX = 0.0 ! ! D18 D(4,3,5,6) -0.0027 -DE/DX = 0.0 ! ! D19 D(4,3,5,7) 170.3336 -DE/DX = 0.0 ! ! D20 D(4,3,5,18) 123.9635 -DE/DX = 0.0 ! ! D21 D(3,5,7,8) -169.2357 -DE/DX = 0.0 ! ! D22 D(3,5,7,10) 33.6881 -DE/DX = 0.0 ! ! D23 D(3,5,7,21) -68.7136 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 1.0587 -DE/DX = 0.0 ! ! D25 D(6,5,7,10) -156.0175 -DE/DX = 0.0 ! ! D26 D(6,5,7,21) 101.5808 -DE/DX = 0.0 ! ! D27 D(18,5,7,8) -103.3799 -DE/DX = 0.0 ! ! D28 D(18,5,7,10) 99.5439 -DE/DX = 0.0 ! ! D29 D(18,5,7,21) -2.8579 -DE/DX = 0.0 ! ! D30 D(3,5,18,16) -107.1819 -DE/DX = 0.0 ! ! D31 D(3,5,18,20) 0.0125 -DE/DX = 0.0 ! ! D32 D(3,5,18,21) 132.4523 -DE/DX = 0.0 ! ! D33 D(6,5,18,16) 18.0633 -DE/DX = 0.0 ! ! D34 D(6,5,18,20) 125.2577 -DE/DX = 0.0 ! ! D35 D(6,5,18,21) -102.3025 -DE/DX = 0.0 ! ! D36 D(7,5,18,16) 126.3439 -DE/DX = 0.0 ! ! D37 D(7,5,18,20) -126.4617 -DE/DX = 0.0 ! ! D38 D(7,5,18,21) 5.9781 -DE/DX = 0.0 ! ! D39 D(5,7,10,9) -32.1973 -DE/DX = 0.0 ! ! D40 D(5,7,10,13) -155.9584 -DE/DX = 0.0 ! ! D41 D(5,7,10,14) 88.5238 -DE/DX = 0.0 ! ! D42 D(8,7,10,9) 169.9004 -DE/DX = 0.0 ! ! D43 D(8,7,10,13) 46.1393 -DE/DX = 0.0 ! ! D44 D(8,7,10,14) -69.3784 -DE/DX = 0.0 ! ! D45 D(5,7,21,18) 6.2386 -DE/DX = 0.0 ! ! D46 D(8,7,21,18) 126.8203 -DE/DX = 0.0 ! ! D47 D(1,9,10,7) -0.0391 -DE/DX = 0.0 ! ! D48 D(1,9,10,13) 123.7999 -DE/DX = 0.0 ! ! D49 D(1,9,10,14) -119.8436 -DE/DX = 0.0 ! ! D50 D(1,9,10,21) 66.1481 -DE/DX = 0.0 ! ! D51 D(11,9,10,7) 119.7662 -DE/DX = 0.0 ! ! D52 D(11,9,10,13) -116.3948 -DE/DX = 0.0 ! ! D53 D(11,9,10,14) -0.0383 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) -174.0467 -DE/DX = 0.0 ! ! D55 D(12,9,10,7) -123.8703 -DE/DX = 0.0 ! ! D56 D(12,9,10,13) -0.0313 -DE/DX = 0.0 ! ! D57 D(12,9,10,14) 116.3252 -DE/DX = 0.0 ! ! D58 D(12,9,10,21) -57.6832 -DE/DX = 0.0 ! ! D59 D(23,9,10,7) -66.2265 -DE/DX = 0.0 ! ! D60 D(23,9,10,13) 57.6125 -DE/DX = 0.0 ! ! D61 D(23,9,10,14) 173.969 -DE/DX = 0.0 ! ! D62 D(23,9,10,21) -0.0393 -DE/DX = 0.0 ! ! D63 D(10,9,23,20) 54.7541 -DE/DX = 0.0 ! ! D64 D(11,9,23,20) -135.8795 -DE/DX = 0.0 ! ! D65 D(12,9,23,20) 160.3829 -DE/DX = 0.0 ! ! D66 D(9,10,21,18) -54.6546 -DE/DX = 0.0 ! ! D67 D(13,10,21,18) -160.2389 -DE/DX = 0.0 ! ! D68 D(14,10,21,18) 135.9582 -DE/DX = 0.0 ! ! D69 D(15,16,17,19) -178.9868 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.5404 -DE/DX = 0.0 ! ! D71 D(15,16,18,5) -93.6041 -DE/DX = 0.0 ! ! D72 D(15,16,18,20) 179.0615 -DE/DX = 0.0 ! ! D73 D(15,16,18,21) 25.4106 -DE/DX = 0.0 ! ! D74 D(17,16,18,5) 86.9933 -DE/DX = 0.0 ! ! D75 D(17,16,18,20) -0.341 -DE/DX = 0.0 ! ! D76 D(17,16,18,21) -153.9919 -DE/DX = 0.0 ! ! D77 D(16,17,19,20) -0.5319 -DE/DX = 0.0 ! ! D78 D(16,17,19,22) 179.0126 -DE/DX = 0.0 ! ! D79 D(5,18,20,19) -81.2333 -DE/DX = 0.0 ! ! D80 D(5,18,20,23) 127.055 -DE/DX = 0.0 ! ! D81 D(16,18,20,19) 0.0134 -DE/DX = 0.0 ! ! D82 D(16,18,20,23) -151.6982 -DE/DX = 0.0 ! ! D83 D(21,18,20,19) 151.7375 -DE/DX = 0.0 ! ! D84 D(21,18,20,23) 0.0258 -DE/DX = 0.0 ! ! D85 D(5,18,21,7) -3.0519 -DE/DX = 0.0 ! ! D86 D(5,18,21,10) -33.5693 -DE/DX = 0.0 ! ! D87 D(16,18,21,7) -100.8532 -DE/DX = 0.0 ! ! D88 D(16,18,21,10) -131.3706 -DE/DX = 0.0 ! ! D89 D(20,18,21,7) 110.8668 -DE/DX = 0.0 ! ! D90 D(20,18,21,10) 80.3494 -DE/DX = 0.0 ! ! D91 D(17,19,20,18) 0.3183 -DE/DX = 0.0 ! ! D92 D(17,19,20,23) 153.9409 -DE/DX = 0.0 ! ! D93 D(22,19,20,18) -179.1063 -DE/DX = 0.0 ! ! D94 D(22,19,20,23) -25.4837 -DE/DX = 0.0 ! ! D95 D(18,20,23,1) -110.8662 -DE/DX = 0.0 ! ! D96 D(18,20,23,9) -80.3776 -DE/DX = 0.0 ! ! D97 D(19,20,23,1) 100.8717 -DE/DX = 0.0 ! ! D98 D(19,20,23,9) 131.3603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037178 -0.001684 -0.038308 2 1 0 0.075250 -0.178497 1.049108 3 6 0 1.146675 0.522936 -0.697458 4 1 0 2.060733 0.781689 -0.141637 5 6 0 1.147682 0.519705 -2.094716 6 1 0 2.062563 0.775942 -2.650374 7 6 0 0.039180 -0.008186 -2.752808 8 1 0 0.078579 -0.189788 -3.839402 9 6 0 -1.320564 0.145868 -0.635419 10 6 0 -1.319449 0.141695 -2.158386 11 1 0 -1.745835 1.122596 -0.270333 12 1 0 -2.000462 -0.660161 -0.250844 13 1 0 -1.998340 -0.666797 -2.539545 14 1 0 -1.744842 1.116142 -2.529392 15 8 0 2.265427 -2.396682 -3.607101 16 6 0 1.705754 -2.286754 -2.527999 17 8 0 2.522954 -2.413115 -1.387223 18 6 0 0.300506 -2.051147 -2.094686 19 6 0 1.703292 -2.281728 -0.248788 20 6 0 0.299045 -2.048261 -0.686196 21 1 0 -0.534129 -2.336674 -2.739918 22 8 0 2.260706 -2.386405 0.832009 23 1 0 -0.537221 -2.331666 -0.042018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102355 0.000000 3 C 1.393086 2.165746 0.000000 4 H 2.172355 2.506386 1.100632 0.000000 5 C 2.394552 3.394293 1.397262 2.171823 0.000000 6 H 3.395553 4.306569 2.171807 2.508745 1.100646 7 C 2.714508 3.805900 2.394389 3.395408 1.393029 8 H 3.805971 4.888525 3.394204 4.306527 2.165708 9 C 1.490562 2.211593 2.496657 3.475810 2.891633 10 C 2.521056 3.512226 2.891613 3.987794 2.496734 11 H 2.120607 2.598099 2.984735 3.823969 3.473368 12 H 2.151915 2.496088 3.391704 4.310935 3.834417 13 H 3.292703 4.173326 3.834041 4.931952 3.391624 14 H 3.260465 4.218352 3.474011 4.505068 2.985193 15 O 4.841218 5.603348 4.271041 4.706738 3.470155 16 C 3.768852 4.460828 3.399677 3.903341 2.894026 17 O 3.716673 4.113451 3.315164 3.460044 3.315623 18 C 2.915190 3.666197 3.048631 3.864940 2.706841 19 C 2.831755 2.959499 2.894350 3.086060 3.400615 20 C 2.162593 2.560739 2.707334 3.377677 3.049354 21 H 3.616250 4.402930 3.895396 4.817526 3.376933 22 O 3.374673 3.114194 3.470532 3.320360 4.272003 23 H 2.399742 2.490344 3.378440 4.056139 3.896509 6 7 8 9 10 6 H 0.000000 7 C 2.172425 0.000000 8 H 2.506515 1.102370 0.000000 9 C 3.987805 2.521106 3.512233 0.000000 10 C 3.475964 1.490528 2.211375 1.522974 0.000000 11 H 4.504294 3.260004 4.217712 1.126117 2.169958 12 H 4.932373 3.293180 4.173896 1.122427 2.178410 13 H 4.310999 2.151914 2.496149 2.178417 1.122424 14 H 3.824488 2.120558 2.597392 2.169926 1.126122 15 O 3.319943 3.375041 3.115549 5.306108 4.625307 16 C 3.085837 2.831938 2.960530 4.319503 3.896900 17 O 3.460866 3.717208 4.114770 4.678273 4.678227 18 C 3.377287 2.162199 2.560848 3.095837 2.727062 19 C 3.904618 3.769400 4.461885 3.896975 4.319318 20 C 3.865762 2.915530 3.666774 2.727620 3.095606 21 H 4.054529 2.398062 2.488653 3.348196 2.664061 22 O 4.708151 4.841695 5.604363 4.625066 5.305776 23 H 4.818674 3.616514 4.403064 2.665319 3.347897 11 12 13 14 15 11 H 0.000000 12 H 1.800954 0.000000 13 H 2.900863 2.288711 0.000000 14 H 2.259069 2.900410 1.800899 0.000000 15 O 6.293612 5.698927 4.723545 5.439085 0.000000 16 C 5.351091 4.644058 4.042858 4.846268 1.220565 17 O 5.654313 4.982519 4.981924 5.654582 2.234827 18 C 4.193855 3.260222 2.720113 3.795279 2.503539 19 C 4.846273 4.043176 4.643022 5.351291 3.406975 20 C 3.795893 2.721045 3.259037 4.193840 3.538325 21 H 4.419686 3.340107 2.229922 3.664981 2.931402 22 O 5.438806 4.723350 5.697709 6.293748 4.439124 23 H 3.666715 2.231280 3.338308 4.419588 4.535292 16 17 18 19 20 16 C 0.000000 17 O 1.408955 0.000000 18 C 1.489292 2.360254 0.000000 19 C 2.279218 1.408951 2.329875 0.000000 20 C 2.329795 2.360154 1.408494 1.489209 0.000000 21 H 2.250439 3.343857 1.092915 3.348851 2.234980 22 O 3.406986 2.234833 3.538407 1.220568 2.503477 23 H 3.348589 3.343782 2.234709 2.250588 1.092989 21 22 23 21 H 0.000000 22 O 4.535662 0.000000 23 H 2.697906 2.931776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303528 -1.357276 0.297295 2 1 0 -1.152812 -2.444233 0.192435 3 6 0 -0.847648 -0.698083 1.436737 4 1 0 -0.351542 -1.253460 2.247185 5 6 0 -0.848100 0.699179 1.436355 6 1 0 -0.352372 1.255284 2.246554 7 6 0 -1.304219 1.357232 0.296420 8 1 0 -1.154542 2.444291 0.190976 9 6 0 -2.401338 -0.762064 -0.516530 10 6 0 -2.401374 0.760910 -0.517412 11 1 0 -3.376167 -1.129911 -0.089289 12 1 0 -2.351484 -1.145535 -1.570241 13 1 0 -2.350964 1.143176 -1.571531 14 1 0 -3.376528 1.129156 -0.091241 15 8 0 1.950038 2.219637 0.057730 16 6 0 1.467354 1.139642 -0.242947 17 8 0 2.155517 0.000099 0.218601 18 6 0 0.277353 0.704175 -1.025416 19 6 0 1.467656 -1.139576 -0.243060 20 6 0 0.277733 -0.704319 -1.025606 21 1 0 -0.142508 1.349115 -1.801452 22 8 0 1.950348 -2.219487 0.057918 23 1 0 -0.141642 -1.348790 -1.802398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576781 0.8577204 0.6507716 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55271 -1.45889 -1.44114 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54616 -0.54052 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47289 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03573 -0.02014 0.02874 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083425 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861266 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150370 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847307 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083490 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861307 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909900 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900649 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265223 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678925 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258658 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206810 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678858 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206926 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826740 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265237 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826747 Mulliken atomic charges: 1 1 C -0.083425 2 H 0.138734 3 C -0.150370 4 H 0.152678 5 C -0.150218 6 H 0.152693 7 C -0.083490 8 H 0.138693 9 C -0.140037 10 C -0.140044 11 H 0.099368 12 H 0.090100 13 H 0.090089 14 H 0.099351 15 O -0.265223 16 C 0.321075 17 O -0.258658 18 C -0.206810 19 C 0.321142 20 C -0.206926 21 H 0.173260 22 O -0.265237 23 H 0.173253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055309 3 C 0.002308 5 C 0.002475 7 C 0.055203 9 C 0.049432 10 C 0.049396 15 O -0.265223 16 C 0.321075 17 O -0.258658 18 C -0.033550 19 C 0.321142 20 C -0.033673 22 O -0.265237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8579 Y= 0.0003 Z= -1.9270 Tot= 6.1667 N-N= 4.685913992328D+02 E-N=-8.393870323493D+02 KE=-4.711639473636D+01 B after Tr= 1.504719 -2.050445 -2.620196 Rot= 0.665357 0.658322 -0.245845 0.251937 Ang= 96.58 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 C,5,B6,3,A5,1,D4,0 H,7,B7,5,A6,3,D5,0 C,1,B8,3,A7,5,D6,0 C,7,B9,5,A8,3,D7,0 H,9,B10,1,A9,3,D8,0 H,9,B11,1,A10,3,D9,0 H,10,B12,7,A11,5,D10,0 H,10,B13,7,A12,5,D11,0 O,3,B14,1,A13,9,D12,0 C,15,B15,3,A14,1,D13,0 O,16,B16,15,A15,3,D14,0 C,16,B17,15,A16,3,D15,0 C,17,B18,16,A17,15,D16,0 C,18,B19,16,A18,15,D17,0 H,18,B20,16,A19,15,D18,0 O,19,B21,17,A20,16,D19,0 H,20,B22,18,A21,16,D20,0 Variables: B1=1.10235516 B2=1.39308645 B3=1.10063241 B4=1.39726184 B5=1.10064602 B6=1.39302947 B7=1.10236958 B8=1.49056182 B9=1.49052801 B10=1.12611693 B11=1.12242678 B12=1.12242357 B13=1.12612242 B14=4.27104135 B15=1.22056542 B16=1.40895457 B17=1.48929246 B18=1.40895117 B19=1.40849382 B20=1.09291536 B21=1.22056836 B22=1.09298853 A1=119.9763302 A2=120.7312339 A3=118.2200835 A4=120.32513502 A5=118.21097266 A6=119.97649994 A7=119.91005771 A8=119.92236412 A9=107.4563904 A10=110.08548022 A11=110.08795549 A12=107.4545383 A13=105.87413085 A14=38.37476583 A15=116.21825324 A16=134.75996886 A17=107.9643553 A18=106.99294666 A19=120.49607416 A20=116.21878763 A21=126.13101482 D1=-1.08783825 D2=169.21568613 D3=-170.34680804 D4=-0.01047559 D5=-169.23565936 D6=-33.69103601 D7=33.68812781 D8=-88.47211131 D9=156.00461139 D10=-155.95839562 D11=88.52382849 D12=-82.90173161 D13=-26.33403584 D14=-90.82324483 D15=89.80636094 D16=-178.98676862 D17=179.06151049 D18=25.41063323 D19=179.01263398 D20=-151.69824442 1\1\GINC-CX1-7-36-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\15-Feb-2011\0\\# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\Title Card Requir ed\\0,1\C,0.0371776174,-0.0016842889,-0.038308005\H,0.0752503542,-0.17 8497132,1.0491084658\C,1.1466753082,0.5229355064,-0.6974580634\H,2.060 7327001,0.7816887224,-0.1416365429\C,1.1476817748,0.5197049951,-2.0947 158084\H,2.0625633664,0.7759417909,-2.6503740145\C,0.0391798755,-0.008 1864492,-2.752807947\H,0.0785790184,-0.1897881217,-3.8394022767\C,-1.3 205638,0.1458681989,-0.6354185942\C,-1.3194489497,0.1416952397,-2.1583 864278\H,-1.7458347914,1.1225956377,-0.2703330847\H,-2.0004617533,-0.6 601610051,-0.2508440684\H,-1.9983398149,-0.6667972229,-2.5395449133\H, -1.7448422918,1.1161421306,-2.5293924327\O,2.2654265416,-2.3966819301, -3.6071013277\C,1.7057536722,-2.2867535153,-2.5279989417\O,2.522953743 2,-2.413115478,-1.3872230364\C,0.3005057153,-2.0511471135,-2.094686313 4\C,1.7032920672,-2.2817279555,-0.2487875075\C,0.2990449821,-2.0482608 995,-0.6861962079\H,-0.5341286121,-2.3366740266,-2.739917989\O,2.26070 55064,-2.3864050594,0.8320085314\H,-0.5372206371,-2.3316660679,-0.0420 182402\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0515045\RMSD=6.004e-0 9\RMSF=2.227e-05\Dipole=-2.2059699,1.0099029,-0.0050092\PG=C01 [X(C10H 10O3)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 55.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:35:13 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0371776174,-0.0016842889,-0.038308005 H,0,0.0752503542,-0.178497132,1.0491084658 C,0,1.1466753082,0.5229355064,-0.6974580634 H,0,2.0607327001,0.7816887224,-0.1416365429 C,0,1.1476817748,0.5197049951,-2.0947158084 H,0,2.0625633664,0.7759417909,-2.6503740145 C,0,0.0391798755,-0.0081864492,-2.752807947 H,0,0.0785790184,-0.1897881217,-3.8394022767 C,0,-1.3205638,0.1458681989,-0.6354185942 C,0,-1.3194489497,0.1416952397,-2.1583864278 H,0,-1.7458347914,1.1225956377,-0.2703330847 H,0,-2.0004617533,-0.6601610051,-0.2508440684 H,0,-1.9983398149,-0.6667972229,-2.5395449133 H,0,-1.7448422918,1.1161421306,-2.5293924327 O,0,2.2654265416,-2.3966819301,-3.6071013277 C,0,1.7057536722,-2.2867535153,-2.5279989417 O,0,2.5229537432,-2.413115478,-1.3872230364 C,0,0.3005057153,-2.0511471135,-2.0946863134 C,0,1.7032920672,-2.2817279555,-0.2487875075 C,0,0.2990449821,-2.0482608995,-0.6861962079 H,0,-0.5341286121,-2.3366740266,-2.739917989 O,0,2.2607055064,-2.3864050594,0.8320085314 H,0,-0.5372206371,-2.3316660679,-0.0420182402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.3997 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.393 calculate D2E/DX2 analytically ! ! R9 R(5,18) 2.7068 calculate D2E/DX2 analytically ! ! R10 R(6,16) 3.0858 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(7,21) 2.3981 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.523 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(9,23) 2.6653 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(10,21) 2.6641 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.409 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.4893 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.409 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4892 calculate D2E/DX2 analytically ! ! R28 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2637 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 81.6082 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 119.9101 calculate D2E/DX2 analytically ! ! A5 A(3,1,23) 123.748 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 120.7312 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 118.2201 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 120.3278 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 120.3251 calculate D2E/DX2 analytically ! ! A10 A(3,5,7) 118.211 calculate D2E/DX2 analytically ! ! A11 A(3,5,18) 90.1123 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7416 calculate D2E/DX2 analytically ! ! A13 A(6,5,18) 118.7682 calculate D2E/DX2 analytically ! ! A14 A(7,5,18) 52.4857 calculate D2E/DX2 analytically ! ! A15 A(5,7,8) 119.9765 calculate D2E/DX2 analytically ! ! A16 A(5,7,10) 119.9224 calculate D2E/DX2 analytically ! ! A17 A(5,7,21) 123.7561 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 116.2466 calculate D2E/DX2 analytically ! ! A19 A(8,7,21) 81.5981 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 113.5566 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 107.4564 calculate D2E/DX2 analytically ! ! A22 A(1,9,12) 110.0855 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 109.0777 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.944 calculate D2E/DX2 analytically ! ! A25 A(10,9,23) 102.7017 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 106.4403 calculate D2E/DX2 analytically ! ! A27 A(11,9,23) 147.6767 calculate D2E/DX2 analytically ! ! A28 A(12,9,23) 55.5441 calculate D2E/DX2 analytically ! ! A29 A(7,10,9) 113.562 calculate D2E/DX2 analytically ! ! A30 A(7,10,13) 110.088 calculate D2E/DX2 analytically ! ! A31 A(7,10,14) 107.4545 calculate D2E/DX2 analytically ! ! A32 A(9,10,13) 109.9448 calculate D2E/DX2 analytically ! ! A33 A(9,10,14) 109.075 calculate D2E/DX2 analytically ! ! A34 A(9,10,21) 102.7708 calculate D2E/DX2 analytically ! ! A35 A(13,10,14) 106.4354 calculate D2E/DX2 analytically ! ! A36 A(13,10,21) 55.533 calculate D2E/DX2 analytically ! ! A37 A(14,10,21) 147.6116 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 116.2183 calculate D2E/DX2 analytically ! ! A39 A(15,16,18) 134.76 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 109.0194 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 107.9644 calculate D2E/DX2 analytically ! ! A42 A(5,18,16) 81.659 calculate D2E/DX2 analytically ! ! A43 A(5,18,20) 89.9077 calculate D2E/DX2 analytically ! ! A44 A(5,18,21) 119.1524 calculate D2E/DX2 analytically ! ! A45 A(16,18,20) 106.9929 calculate D2E/DX2 analytically ! ! A46 A(16,18,21) 120.4961 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 126.1654 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 109.0175 calculate D2E/DX2 analytically ! ! A49 A(17,19,22) 116.2188 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 134.7615 calculate D2E/DX2 analytically ! ! A51 A(18,20,19) 107.0028 calculate D2E/DX2 analytically ! ! A52 A(18,20,23) 126.131 calculate D2E/DX2 analytically ! ! A53 A(19,20,23) 120.5112 calculate D2E/DX2 analytically ! ! A54 A(7,21,18) 64.3373 calculate D2E/DX2 analytically ! ! A55 A(10,21,18) 81.5587 calculate D2E/DX2 analytically ! ! A56 A(1,23,20) 64.2794 calculate D2E/DX2 analytically ! ! A57 A(9,23,20) 81.5253 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0878 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2157 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 156.0054 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -33.691 calculate D2E/DX2 analytically ! ! D5 D(23,1,3,4) -101.6181 calculate D2E/DX2 analytically ! ! D6 D(23,1,3,5) 68.6854 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -169.8345 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 69.4431 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -46.0802 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 32.2503 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -88.4721 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 156.0046 calculate D2E/DX2 analytically ! ! D13 D(2,1,23,20) -126.7454 calculate D2E/DX2 analytically ! ! D14 D(3,1,23,20) -6.1587 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,6) -170.3468 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,7) -0.0105 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,18) -46.3806 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,6) -0.0027 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,7) 170.3336 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,18) 123.9635 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,8) -169.2357 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,10) 33.6881 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,21) -68.7136 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,8) 1.0587 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,10) -156.0175 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,21) 101.5808 calculate D2E/DX2 analytically ! ! D27 D(18,5,7,8) -103.3799 calculate D2E/DX2 analytically ! ! D28 D(18,5,7,10) 99.5439 calculate D2E/DX2 analytically ! ! D29 D(18,5,7,21) -2.8579 calculate D2E/DX2 analytically ! ! D30 D(3,5,18,16) -107.1819 calculate D2E/DX2 analytically ! ! D31 D(3,5,18,20) 0.0125 calculate D2E/DX2 analytically ! ! D32 D(3,5,18,21) 132.4523 calculate D2E/DX2 analytically ! ! D33 D(6,5,18,16) 18.0633 calculate D2E/DX2 analytically ! ! D34 D(6,5,18,20) 125.2577 calculate D2E/DX2 analytically ! ! D35 D(6,5,18,21) -102.3025 calculate D2E/DX2 analytically ! ! D36 D(7,5,18,16) 126.3439 calculate D2E/DX2 analytically ! ! D37 D(7,5,18,20) -126.4617 calculate D2E/DX2 analytically ! ! D38 D(7,5,18,21) 5.9781 calculate D2E/DX2 analytically ! ! D39 D(5,7,10,9) -32.1973 calculate D2E/DX2 analytically ! ! D40 D(5,7,10,13) -155.9584 calculate D2E/DX2 analytically ! ! D41 D(5,7,10,14) 88.5238 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,9) 169.9004 calculate D2E/DX2 analytically ! ! D43 D(8,7,10,13) 46.1393 calculate D2E/DX2 analytically ! ! D44 D(8,7,10,14) -69.3784 calculate D2E/DX2 analytically ! ! D45 D(5,7,21,18) 6.2386 calculate D2E/DX2 analytically ! ! D46 D(8,7,21,18) 126.8203 calculate D2E/DX2 analytically ! ! D47 D(1,9,10,7) -0.0391 calculate D2E/DX2 analytically ! ! D48 D(1,9,10,13) 123.7999 calculate D2E/DX2 analytically ! ! D49 D(1,9,10,14) -119.8436 calculate D2E/DX2 analytically ! ! D50 D(1,9,10,21) 66.1481 calculate D2E/DX2 analytically ! ! D51 D(11,9,10,7) 119.7662 calculate D2E/DX2 analytically ! ! D52 D(11,9,10,13) -116.3948 calculate D2E/DX2 analytically ! ! D53 D(11,9,10,14) -0.0383 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) -174.0467 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,7) -123.8703 calculate D2E/DX2 analytically ! ! D56 D(12,9,10,13) -0.0313 calculate D2E/DX2 analytically ! ! D57 D(12,9,10,14) 116.3252 calculate D2E/DX2 analytically ! ! D58 D(12,9,10,21) -57.6832 calculate D2E/DX2 analytically ! ! D59 D(23,9,10,7) -66.2265 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,13) 57.6125 calculate D2E/DX2 analytically ! ! D61 D(23,9,10,14) 173.969 calculate D2E/DX2 analytically ! ! D62 D(23,9,10,21) -0.0393 calculate D2E/DX2 analytically ! ! D63 D(10,9,23,20) 54.7541 calculate D2E/DX2 analytically ! ! D64 D(11,9,23,20) -135.8795 calculate D2E/DX2 analytically ! ! D65 D(12,9,23,20) 160.3829 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,18) -54.6546 calculate D2E/DX2 analytically ! ! D67 D(13,10,21,18) -160.2389 calculate D2E/DX2 analytically ! ! D68 D(14,10,21,18) 135.9582 calculate D2E/DX2 analytically ! ! D69 D(15,16,17,19) -178.9868 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.5404 calculate D2E/DX2 analytically ! ! D71 D(15,16,18,5) -93.6041 calculate D2E/DX2 analytically ! ! D72 D(15,16,18,20) 179.0615 calculate D2E/DX2 analytically ! ! D73 D(15,16,18,21) 25.4106 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,5) 86.9933 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,20) -0.341 calculate D2E/DX2 analytically ! ! D76 D(17,16,18,21) -153.9919 calculate D2E/DX2 analytically ! ! D77 D(16,17,19,20) -0.5319 calculate D2E/DX2 analytically ! ! D78 D(16,17,19,22) 179.0126 calculate D2E/DX2 analytically ! ! D79 D(5,18,20,19) -81.2333 calculate D2E/DX2 analytically ! ! D80 D(5,18,20,23) 127.055 calculate D2E/DX2 analytically ! ! D81 D(16,18,20,19) 0.0134 calculate D2E/DX2 analytically ! ! D82 D(16,18,20,23) -151.6982 calculate D2E/DX2 analytically ! ! D83 D(21,18,20,19) 151.7375 calculate D2E/DX2 analytically ! ! D84 D(21,18,20,23) 0.0258 calculate D2E/DX2 analytically ! ! D85 D(5,18,21,7) -3.0519 calculate D2E/DX2 analytically ! ! D86 D(5,18,21,10) -33.5693 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,7) -100.8532 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,10) -131.3706 calculate D2E/DX2 analytically ! ! D89 D(20,18,21,7) 110.8668 calculate D2E/DX2 analytically ! ! D90 D(20,18,21,10) 80.3494 calculate D2E/DX2 analytically ! ! D91 D(17,19,20,18) 0.3183 calculate D2E/DX2 analytically ! ! D92 D(17,19,20,23) 153.9409 calculate D2E/DX2 analytically ! ! D93 D(22,19,20,18) -179.1063 calculate D2E/DX2 analytically ! ! D94 D(22,19,20,23) -25.4837 calculate D2E/DX2 analytically ! ! D95 D(18,20,23,1) -110.8662 calculate D2E/DX2 analytically ! ! D96 D(18,20,23,9) -80.3776 calculate D2E/DX2 analytically ! ! D97 D(19,20,23,1) 100.8717 calculate D2E/DX2 analytically ! ! D98 D(19,20,23,9) 131.3603 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 0.037178 -0.001684 -0.038308 2 1 0 0.075250 -0.178497 1.049108 3 6 0 1.146675 0.522936 -0.697458 4 1 0 2.060733 0.781689 -0.141637 5 6 0 1.147682 0.519705 -2.094716 6 1 0 2.062563 0.775942 -2.650374 7 6 0 0.039180 -0.008186 -2.752808 8 1 0 0.078579 -0.189788 -3.839402 9 6 0 -1.320564 0.145868 -0.635419 10 6 0 -1.319449 0.141695 -2.158386 11 1 0 -1.745835 1.122596 -0.270333 12 1 0 -2.000462 -0.660161 -0.250844 13 1 0 -1.998340 -0.666797 -2.539545 14 1 0 -1.744842 1.116142 -2.529392 15 8 0 2.265427 -2.396682 -3.607101 16 6 0 1.705754 -2.286754 -2.527999 17 8 0 2.522954 -2.413115 -1.387223 18 6 0 0.300506 -2.051147 -2.094686 19 6 0 1.703292 -2.281728 -0.248788 20 6 0 0.299045 -2.048261 -0.686196 21 1 0 -0.534129 -2.336674 -2.739918 22 8 0 2.260706 -2.386405 0.832009 23 1 0 -0.537221 -2.331666 -0.042018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102355 0.000000 3 C 1.393086 2.165746 0.000000 4 H 2.172355 2.506386 1.100632 0.000000 5 C 2.394552 3.394293 1.397262 2.171823 0.000000 6 H 3.395553 4.306569 2.171807 2.508745 1.100646 7 C 2.714508 3.805900 2.394389 3.395408 1.393029 8 H 3.805971 4.888525 3.394204 4.306527 2.165708 9 C 1.490562 2.211593 2.496657 3.475810 2.891633 10 C 2.521056 3.512226 2.891613 3.987794 2.496734 11 H 2.120607 2.598099 2.984735 3.823969 3.473368 12 H 2.151915 2.496088 3.391704 4.310935 3.834417 13 H 3.292703 4.173326 3.834041 4.931952 3.391624 14 H 3.260465 4.218352 3.474011 4.505068 2.985193 15 O 4.841218 5.603348 4.271041 4.706738 3.470155 16 C 3.768852 4.460828 3.399677 3.903341 2.894026 17 O 3.716673 4.113451 3.315164 3.460044 3.315623 18 C 2.915190 3.666197 3.048631 3.864940 2.706841 19 C 2.831755 2.959499 2.894350 3.086060 3.400615 20 C 2.162593 2.560739 2.707334 3.377677 3.049354 21 H 3.616250 4.402930 3.895396 4.817526 3.376933 22 O 3.374673 3.114194 3.470532 3.320360 4.272003 23 H 2.399742 2.490344 3.378440 4.056139 3.896509 6 7 8 9 10 6 H 0.000000 7 C 2.172425 0.000000 8 H 2.506515 1.102370 0.000000 9 C 3.987805 2.521106 3.512233 0.000000 10 C 3.475964 1.490528 2.211375 1.522974 0.000000 11 H 4.504294 3.260004 4.217712 1.126117 2.169958 12 H 4.932373 3.293180 4.173896 1.122427 2.178410 13 H 4.310999 2.151914 2.496149 2.178417 1.122424 14 H 3.824488 2.120558 2.597392 2.169926 1.126122 15 O 3.319943 3.375041 3.115549 5.306108 4.625307 16 C 3.085837 2.831938 2.960530 4.319503 3.896900 17 O 3.460866 3.717208 4.114770 4.678273 4.678227 18 C 3.377287 2.162199 2.560848 3.095837 2.727062 19 C 3.904618 3.769400 4.461885 3.896975 4.319318 20 C 3.865762 2.915530 3.666774 2.727620 3.095606 21 H 4.054529 2.398062 2.488653 3.348196 2.664061 22 O 4.708151 4.841695 5.604363 4.625066 5.305776 23 H 4.818674 3.616514 4.403064 2.665319 3.347897 11 12 13 14 15 11 H 0.000000 12 H 1.800954 0.000000 13 H 2.900863 2.288711 0.000000 14 H 2.259069 2.900410 1.800899 0.000000 15 O 6.293612 5.698927 4.723545 5.439085 0.000000 16 C 5.351091 4.644058 4.042858 4.846268 1.220565 17 O 5.654313 4.982519 4.981924 5.654582 2.234827 18 C 4.193855 3.260222 2.720113 3.795279 2.503539 19 C 4.846273 4.043176 4.643022 5.351291 3.406975 20 C 3.795893 2.721045 3.259037 4.193840 3.538325 21 H 4.419686 3.340107 2.229922 3.664981 2.931402 22 O 5.438806 4.723350 5.697709 6.293748 4.439124 23 H 3.666715 2.231280 3.338308 4.419588 4.535292 16 17 18 19 20 16 C 0.000000 17 O 1.408955 0.000000 18 C 1.489292 2.360254 0.000000 19 C 2.279218 1.408951 2.329875 0.000000 20 C 2.329795 2.360154 1.408494 1.489209 0.000000 21 H 2.250439 3.343857 1.092915 3.348851 2.234980 22 O 3.406986 2.234833 3.538407 1.220568 2.503477 23 H 3.348589 3.343782 2.234709 2.250588 1.092989 21 22 23 21 H 0.000000 22 O 4.535662 0.000000 23 H 2.697906 2.931776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303528 -1.357276 0.297295 2 1 0 -1.152812 -2.444233 0.192435 3 6 0 -0.847648 -0.698083 1.436737 4 1 0 -0.351542 -1.253460 2.247185 5 6 0 -0.848100 0.699179 1.436355 6 1 0 -0.352372 1.255284 2.246554 7 6 0 -1.304219 1.357232 0.296420 8 1 0 -1.154542 2.444291 0.190976 9 6 0 -2.401338 -0.762064 -0.516530 10 6 0 -2.401374 0.760910 -0.517412 11 1 0 -3.376167 -1.129911 -0.089289 12 1 0 -2.351484 -1.145535 -1.570241 13 1 0 -2.350964 1.143176 -1.571531 14 1 0 -3.376528 1.129156 -0.091241 15 8 0 1.950038 2.219637 0.057730 16 6 0 1.467354 1.139642 -0.242947 17 8 0 2.155517 0.000099 0.218601 18 6 0 0.277353 0.704175 -1.025416 19 6 0 1.467656 -1.139576 -0.243060 20 6 0 0.277733 -0.704319 -1.025606 21 1 0 -0.142508 1.349115 -1.801452 22 8 0 1.950348 -2.219487 0.057918 23 1 0 -0.141642 -1.348790 -1.802398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576781 0.8577204 0.6507716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5913992328 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515045236925E-01 A.U. after 2 cycles Convg = 0.1037D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.56D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55271 -1.45889 -1.44114 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54616 -0.54052 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47289 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03573 -0.02014 0.02874 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083425 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861266 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150370 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847307 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083490 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861307 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909900 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900649 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265223 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678925 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258658 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206810 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678858 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206926 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826740 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265237 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826747 Mulliken atomic charges: 1 1 C -0.083425 2 H 0.138734 3 C -0.150370 4 H 0.152678 5 C -0.150218 6 H 0.152693 7 C -0.083490 8 H 0.138693 9 C -0.140037 10 C -0.140044 11 H 0.099368 12 H 0.090100 13 H 0.090089 14 H 0.099351 15 O -0.265223 16 C 0.321075 17 O -0.258658 18 C -0.206810 19 C 0.321142 20 C -0.206926 21 H 0.173260 22 O -0.265237 23 H 0.173253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055309 3 C 0.002308 5 C 0.002475 7 C 0.055203 9 C 0.049432 10 C 0.049396 15 O -0.265223 16 C 0.321075 17 O -0.258658 18 C -0.033550 19 C 0.321142 20 C -0.033673 22 O -0.265237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066641 2 H 0.098170 3 C -0.188942 4 H 0.147446 5 C -0.188607 6 H 0.147469 7 C -0.066996 8 H 0.098149 9 C -0.041845 10 C -0.041815 11 H 0.050477 12 H 0.036078 13 H 0.036055 14 H 0.050466 15 O -0.711066 16 C 1.115095 17 O -0.809878 18 C -0.150397 19 C 1.115283 20 C -0.150838 21 H 0.116685 22 O -0.711099 23 H 0.116749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031529 2 H 0.000000 3 C -0.041495 4 H 0.000000 5 C -0.041137 6 H 0.000000 7 C 0.031153 8 H 0.000000 9 C 0.044710 10 C 0.044706 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.711066 16 C 1.115095 17 O -0.809878 18 C -0.033712 19 C 1.115283 20 C -0.034089 21 H 0.000000 22 O -0.711099 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8579 Y= 0.0003 Z= -1.9270 Tot= 6.1667 N-N= 4.685913992328D+02 E-N=-8.393870323701D+02 KE=-4.711639473454D+01 Exact polarizability: 98.604 -0.012 121.602 -0.873 0.002 82.638 Approx polarizability: 66.336 -0.017 116.036 -0.845 0.004 72.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.5437 -0.6840 -0.2955 -0.0104 1.0624 1.8206 Low frequencies --- 2.9394 62.4472 111.6972 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.5437 62.4470 111.6972 Red. masses -- 6.7012 4.3316 6.8020 Frc consts -- 2.5684 0.0100 0.0500 IR Inten -- 71.7511 1.5305 3.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 2 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 7 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 10 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 11 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 12 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 16 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 17 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 18 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 19 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 20 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 21 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.5612 166.3578 188.2404 Red. masses -- 7.1839 15.5214 2.2307 Frc consts -- 0.0546 0.2531 0.0466 IR Inten -- 0.2321 0.9921 0.4145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 -0.05 0.03 2 1 -0.24 0.05 0.13 -0.01 0.00 0.01 -0.11 -0.05 -0.03 3 6 -0.07 0.08 0.04 -0.05 0.00 0.01 -0.02 -0.08 0.00 4 1 -0.15 0.07 0.08 -0.07 0.00 0.03 0.00 -0.09 -0.02 5 6 0.07 0.08 -0.04 -0.05 0.00 0.01 0.02 -0.08 0.00 6 1 0.15 0.08 -0.08 -0.07 0.00 0.03 0.00 -0.09 0.02 7 6 0.11 0.07 -0.06 -0.02 0.00 0.01 0.09 -0.05 -0.03 8 1 0.24 0.05 -0.13 -0.01 0.00 0.01 0.11 -0.05 0.03 9 6 -0.02 0.14 -0.02 -0.01 0.00 -0.02 -0.13 0.01 0.12 10 6 0.02 0.14 0.02 -0.01 0.00 -0.02 0.13 0.01 -0.12 11 1 -0.07 0.16 -0.12 -0.01 0.00 -0.04 -0.11 0.24 0.37 12 1 0.06 0.16 -0.02 0.01 0.00 -0.02 -0.38 -0.17 0.18 13 1 -0.06 0.16 0.02 0.01 0.00 -0.02 0.38 -0.17 -0.18 14 1 0.07 0.16 0.12 -0.01 0.00 -0.04 0.11 0.24 -0.37 15 8 -0.32 -0.02 0.15 -0.21 0.01 0.36 -0.01 0.04 0.01 16 6 -0.11 -0.08 0.02 0.07 0.00 -0.08 0.01 0.03 0.00 17 8 0.00 -0.01 0.00 0.44 0.00 -0.64 0.00 0.03 0.00 18 6 -0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 0.02 0.00 19 6 0.11 -0.08 -0.02 0.07 0.00 -0.08 -0.01 0.03 0.00 20 6 0.02 -0.18 0.05 0.00 0.00 0.02 -0.01 0.02 0.00 21 1 -0.02 -0.26 -0.12 -0.04 0.00 0.04 0.06 0.02 -0.04 22 8 0.32 -0.02 -0.15 -0.21 -0.01 0.36 0.01 0.04 -0.01 23 1 0.02 -0.26 0.12 -0.04 0.00 0.04 -0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.9220 241.4786 340.3729 Red. masses -- 4.0757 3.2119 3.0449 Frc consts -- 0.1183 0.1103 0.2078 IR Inten -- 4.6965 0.6227 0.4154 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 2 1 0.13 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 3 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 4 1 -0.25 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 5 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 7 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 8 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 9 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 10 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 11 1 0.15 0.01 -0.21 0.09 0.13 0.35 0.03 0.00 0.34 12 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 13 1 0.36 0.00 -0.06 0.29 -0.01 -0.08 -0.28 0.01 0.11 14 1 0.15 -0.01 -0.21 -0.08 0.13 -0.35 0.03 0.00 0.34 15 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 16 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 17 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 18 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 19 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 20 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 21 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 22 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 23 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.3288 447.4611 492.4553 Red. masses -- 10.8213 7.7090 2.1136 Frc consts -- 0.9814 0.9094 0.3020 IR Inten -- 18.5003 0.2204 0.3083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 2 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 3 6 0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 4 1 0.08 0.00 0.00 -0.10 -0.06 0.02 0.53 0.06 -0.26 5 6 0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 6 1 0.07 0.00 0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 7 6 -0.03 0.01 0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 8 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 9 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 10 6 0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 0.01 0.01 11 1 -0.01 0.00 -0.19 0.02 -0.08 -0.01 -0.09 0.01 -0.19 12 1 0.18 0.01 -0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 13 1 0.18 -0.01 -0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 14 1 -0.01 0.00 -0.19 -0.02 -0.08 0.01 0.09 0.01 0.19 15 8 0.32 -0.28 0.22 0.03 -0.01 0.16 0.01 0.00 0.02 16 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 17 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 18 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 19 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 0.01 0.02 20 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 21 1 -0.20 -0.01 -0.11 0.08 -0.18 -0.37 0.03 -0.05 -0.07 22 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 23 1 -0.20 0.01 -0.11 -0.09 -0.19 0.37 -0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6992 583.2304 600.5910 Red. masses -- 6.4142 5.5406 5.4333 Frc consts -- 1.1419 1.1104 1.1547 IR Inten -- 11.8620 0.8345 0.7955 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 2 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 -0.07 0.30 0.00 3 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 4 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 5 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 0.11 -0.02 0.19 6 1 0.05 -0.02 -0.12 0.09 0.04 0.26 0.15 0.19 0.01 7 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 8 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 9 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 10 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 11 1 0.08 0.10 0.12 -0.19 -0.14 -0.09 -0.16 -0.13 -0.28 12 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 13 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 14 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 15 8 0.19 -0.09 0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 16 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 17 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 18 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 19 6 0.23 0.13 0.04 0.09 0.04 0.00 0.07 0.00 -0.08 20 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 21 1 -0.31 -0.33 -0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 22 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 23 1 0.31 -0.33 0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8895 698.3484 732.4242 Red. masses -- 7.2736 12.1322 5.9095 Frc consts -- 1.9693 3.4861 1.8678 IR Inten -- 6.6286 1.3956 5.9477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 2 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 4 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 5 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 6 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 7 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 8 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 9 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 10 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 11 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 12 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 16 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 17 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 18 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 19 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 20 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 21 1 0.31 0.09 -0.14 -0.01 -0.25 -0.13 0.40 -0.19 -0.20 22 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 23 1 0.31 -0.09 -0.15 -0.01 0.25 -0.14 -0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3597 800.4277 801.9069 Red. masses -- 6.3614 1.2580 1.1393 Frc consts -- 2.2416 0.4749 0.4316 IR Inten -- 2.2856 0.9088 62.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 1 -0.13 -0.05 0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 3 6 0.00 0.03 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 1 -0.04 0.03 0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 5 6 0.00 0.03 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 1 0.04 0.03 -0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 7 6 -0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 0.13 -0.05 -0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 9 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 10 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 11 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 12 1 -0.03 0.00 0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 13 1 0.03 0.00 -0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 15 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.27 0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 19 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.01 -0.27 -0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 21 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 22 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 22 23 24 A A A Frequencies -- 879.6843 896.0900 974.1235 Red. masses -- 1.5252 1.1396 1.6010 Frc consts -- 0.6954 0.5391 0.8951 IR Inten -- 1.6530 15.6904 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 2 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.31 -0.01 -0.14 3 6 -0.01 -0.05 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 5 6 0.01 -0.04 -0.08 -0.05 -0.01 0.03 0.10 0.04 0.03 6 1 -0.18 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 7 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 8 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.15 9 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 0.00 10 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 11 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 12 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 13 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 14 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 15 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 18 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 20 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 21 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.01 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.16 0.31 25 26 27 A A A Frequencies -- 980.8434 983.0339 995.2640 Red. masses -- 1.3120 1.4260 1.8928 Frc consts -- 0.7436 0.8119 1.1047 IR Inten -- 1.7902 6.1394 0.0722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 2 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 3 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 4 1 -0.18 0.00 0.14 -0.49 -0.03 0.26 0.09 -0.08 0.02 5 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 6 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 7 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 8 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.26 0.06 -0.14 9 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 10 6 -0.01 0.03 -0.03 0.01 0.01 -0.01 0.00 -0.04 0.08 11 1 -0.07 0.16 0.01 -0.04 0.02 -0.06 0.11 -0.13 0.14 12 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.25 -0.06 -0.08 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 14 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.12 -0.13 -0.14 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.06 0.01 0.04 19 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 20 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 21 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.34 -0.15 -0.32 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.25 0.18 -0.27 -0.21 -0.11 0.21 -0.33 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7324 1060.4453 1071.5184 Red. masses -- 2.1778 1.6537 1.9800 Frc consts -- 1.4383 1.0957 1.3394 IR Inten -- 1.7684 2.3659 7.1263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 2 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 3 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 4 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 5 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 6 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 7 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 8 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 9 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 10 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 11 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.10 0.00 -0.15 12 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 13 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 14 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 15 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 17 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 18 6 0.03 -0.01 0.05 -0.05 0.02 0.00 0.06 -0.03 0.09 19 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 20 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 21 1 0.05 -0.20 -0.11 0.05 -0.19 -0.23 0.56 0.30 0.07 22 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 23 1 0.05 0.20 -0.11 -0.05 -0.19 0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0753 1099.5768 1099.7283 Red. masses -- 1.6137 2.3000 1.7809 Frc consts -- 1.1380 1.6384 1.2690 IR Inten -- 5.1789 7.7849 13.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 2 1 0.03 0.03 -0.16 -0.04 0.00 -0.04 0.04 0.11 -0.16 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 4 1 -0.03 -0.03 -0.01 0.01 0.01 0.01 -0.14 -0.34 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 1 -0.02 0.03 -0.01 0.00 0.03 -0.02 0.14 -0.34 0.19 7 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 -0.03 8 1 0.03 -0.03 -0.16 -0.03 -0.01 -0.06 -0.05 0.11 0.16 9 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 10 6 0.03 -0.03 0.02 0.02 -0.02 0.01 -0.10 -0.01 -0.02 11 1 -0.05 0.19 -0.01 -0.02 0.04 -0.05 0.23 -0.18 0.22 12 1 0.06 -0.05 0.05 -0.01 0.05 -0.01 0.08 -0.25 0.10 13 1 0.06 0.05 0.05 0.00 -0.02 0.00 -0.08 -0.25 -0.10 14 1 -0.06 -0.19 -0.01 0.01 -0.02 -0.02 -0.23 -0.18 -0.23 15 8 0.02 0.06 0.02 0.04 0.06 0.02 0.00 -0.01 0.00 16 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 17 8 0.03 0.00 0.02 0.16 0.00 0.10 0.01 0.06 0.00 18 6 -0.11 0.03 -0.07 -0.12 -0.01 -0.09 0.03 -0.02 -0.01 19 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 20 6 -0.11 -0.03 -0.07 -0.12 0.01 -0.10 -0.04 -0.02 0.00 21 1 0.27 0.55 0.16 -0.42 -0.43 -0.29 -0.03 0.10 0.13 22 8 0.02 -0.06 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 23 1 0.27 -0.55 0.16 -0.43 0.42 -0.27 -0.01 0.14 -0.15 34 35 36 A A A Frequencies -- 1165.4948 1170.7299 1182.0209 Red. masses -- 1.2131 1.1503 1.2222 Frc consts -- 0.9709 0.9289 1.0061 IR Inten -- 1.6702 1.5483 0.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 2 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 3 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 4 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 5 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 6 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 7 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 8 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 10 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 11 1 -0.22 0.36 -0.16 -0.16 0.50 -0.07 0.12 -0.14 0.11 12 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 21 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5533 1204.1036 1208.9749 Red. masses -- 1.4134 1.1472 3.0843 Frc consts -- 1.2023 0.9800 2.6561 IR Inten -- 1.1181 32.4663 234.6822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 2 1 0.14 0.09 0.16 0.32 0.01 0.46 0.18 0.00 0.31 3 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 7 6 -0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 8 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 9 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 10 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 11 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 12 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 13 1 0.02 -0.07 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 14 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 18 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 19 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 20 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 21 1 0.07 0.00 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 23 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4377 1306.5095 1335.6904 Red. masses -- 1.1165 2.8452 1.3215 Frc consts -- 1.0122 2.8615 1.3891 IR Inten -- 2.6985 10.9318 0.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 2 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 3 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 4 1 0.02 0.04 0.04 0.01 0.08 0.05 0.07 0.39 0.22 5 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 6 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 7 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 8 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 11 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 12 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 13 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 14 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 15 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 20 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 21 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 22 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 23 1 -0.03 0.00 0.02 0.23 -0.57 0.17 -0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4936 1391.5047 1403.9140 Red. masses -- 3.2486 1.3988 1.4437 Frc consts -- 3.7060 1.5958 1.6765 IR Inten -- 159.1223 51.2349 10.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.04 0.00 2 1 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.10 -0.04 0.10 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 4 1 0.01 0.04 0.01 0.01 0.04 0.03 0.01 -0.04 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.02 6 1 0.00 0.03 -0.03 -0.01 0.04 -0.02 0.01 0.04 0.00 7 6 0.01 0.01 0.01 0.01 0.02 0.00 0.02 0.04 0.00 8 1 0.00 0.01 0.00 0.02 0.02 0.01 0.10 0.04 0.10 9 6 -0.01 -0.05 -0.01 -0.03 -0.05 -0.02 -0.08 0.08 -0.06 10 6 0.04 -0.04 0.02 0.03 -0.05 0.02 -0.08 -0.08 -0.06 11 1 0.04 0.17 0.26 0.07 0.26 0.43 0.11 0.17 0.41 12 1 0.28 0.17 -0.06 0.46 0.25 -0.09 0.48 0.11 -0.02 13 1 -0.45 0.23 0.08 -0.39 0.22 0.08 0.48 -0.11 -0.02 14 1 -0.07 0.26 -0.42 -0.06 0.23 -0.37 0.11 -0.17 0.42 15 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.19 -0.12 0.13 -0.07 0.05 -0.05 0.02 -0.01 0.01 17 8 -0.15 0.00 -0.10 0.06 0.00 0.04 -0.01 0.00 -0.01 18 6 -0.07 -0.02 -0.05 0.02 0.00 0.02 0.00 0.00 -0.01 19 6 0.19 0.12 0.13 -0.07 -0.04 -0.05 0.02 0.01 0.01 20 6 -0.06 0.01 -0.05 0.03 -0.01 0.02 0.00 0.00 -0.01 21 1 -0.10 -0.12 -0.10 0.08 0.07 0.03 -0.04 -0.02 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.15 0.15 -0.10 0.02 -0.03 0.04 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2196 1441.3975 1480.0225 Red. masses -- 2.0802 2.3163 5.6528 Frc consts -- 2.4305 2.8354 7.2954 IR Inten -- 1.5931 3.1164 98.2211 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 2 1 0.18 -0.03 0.15 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 3 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 4 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 5 6 0.00 0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 1 0.00 0.07 -0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 7 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 8 1 0.18 0.04 0.15 0.01 -0.07 0.06 0.12 0.01 -0.11 9 6 -0.02 0.21 -0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 10 6 -0.02 -0.21 -0.02 0.14 0.11 0.11 0.05 0.00 0.02 11 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 12 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 13 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 14 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 21 1 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9131 1672.4171 1695.3444 Red. masses -- 4.5382 9.5400 8.4322 Frc consts -- 6.3818 15.7212 14.2793 IR Inten -- 2.7964 13.5279 18.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 2 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 3 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 4 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 7 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.14 -0.34 8 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 9 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 10 6 -0.06 -0.03 -0.06 0.02 -0.01 0.01 0.07 0.01 0.06 11 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 12 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 13 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 14 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 0.00 0.00 21 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3431 2175.7783 2985.5439 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1666 35.9183 5.7042 IR Inten -- 616.8829 199.8587 0.5079 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 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 15 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 16 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 20 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0616 3078.3937 3079.2803 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2778 6.3295 2.0257 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 1 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 11 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.17 12 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.54 14 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3164.4781 3165.4470 3179.4572 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4199 IR Inten -- 49.4925 10.5831 46.1166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 -0.01 0.00 2 1 -0.09 0.65 0.07 -0.10 0.69 0.07 -0.02 0.16 0.02 3 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 4 1 0.07 -0.08 0.11 0.09 -0.10 0.14 -0.30 0.34 -0.51 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 6 1 -0.07 -0.09 -0.12 0.08 0.09 0.13 0.31 0.35 0.51 7 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 8 1 0.10 0.70 -0.07 -0.09 -0.64 0.07 0.02 0.16 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8292 3219.9809 3226.8067 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5154 6.6010 6.6711 IR Inten -- 73.8400 52.8306 86.1323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.30 -0.35 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 0.34 0.50 0.00 0.00 0.01 0.01 0.01 0.02 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 -0.02 0.03 -0.04 0.02 -0.04 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 21 1 0.01 -0.02 0.02 0.27 -0.40 0.48 -0.28 0.43 -0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.02 -0.28 -0.43 -0.51 -0.26 -0.40 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.978592104.113732773.23268 X 0.99984 0.00001 0.01763 Y -0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04116 0.03123 Rotational constants (GHZ): 1.25768 0.85772 0.65077 1 imaginary frequencies ignored. Zero-point vibrational energy 485722.5 (Joules/Mol) 116.09046 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.71 163.39 239.35 270.84 (Kelvin) 319.30 347.43 489.72 564.47 643.80 708.53 790.89 839.14 864.12 975.33 1004.77 1053.79 1112.69 1151.64 1153.76 1265.67 1289.27 1401.54 1411.21 1414.36 1431.96 1523.28 1525.74 1541.67 1574.13 1582.04 1582.26 1676.88 1684.42 1700.66 1728.77 1732.43 1739.44 1784.71 1879.77 1921.76 2002.05 2002.06 2019.92 2026.11 2073.85 2129.42 2222.78 2406.23 2439.22 3020.48 3130.46 4295.53 4327.92 4429.12 4430.39 4552.97 4554.37 4574.52 4589.45 4632.83 4642.65 Zero-point correction= 0.185002 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148858 Sum of electronic and zero-point Energies= 0.133497 Sum of electronic and thermal Energies= 0.143686 Sum of electronic and thermal Enthalpies= 0.144630 Sum of electronic and thermal Free Energies= 0.097354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.484 39.443 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.706 33.481 27.558 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.245 Vibration 6 0.648 1.808 1.943 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.338859D-68 -68.469981 -157.657958 Total V=0 0.421515D+17 16.624813 38.280046 Vib (Bot) 0.350272D-82 -82.455594 -189.861022 Vib (Bot) 1 0.330589D+01 0.519288 1.195705 Vib (Bot) 2 0.183297D+01 0.263155 0.605937 Vib (Bot) 3 0.180215D+01 0.255791 0.588981 Vib (Bot) 4 0.121283D+01 0.083799 0.192953 Vib (Bot) 5 0.106389D+01 0.026898 0.061936 Vib (Bot) 6 0.890600D+00 -0.050317 -0.115860 Vib (Bot) 7 0.811452D+00 -0.090737 -0.208929 Vib (Bot) 8 0.545406D+00 -0.263280 -0.606226 Vib (Bot) 9 0.456840D+00 -0.340236 -0.783423 Vib (Bot) 10 0.384034D+00 -0.415631 -0.957025 Vib (Bot) 11 0.335970D+00 -0.473699 -1.090732 Vib (Bot) 12 0.285570D+00 -0.544287 -1.253267 Vib (Bot) 13 0.260427D+00 -0.584314 -1.345433 Vib (Bot) 14 0.248470D+00 -0.604726 -1.392432 Vib (V=0) 0.435713D+03 2.639200 6.076983 Vib (V=0) 1 0.384348D+01 0.584725 1.346379 Vib (V=0) 2 0.239994D+01 0.380200 0.875444 Vib (V=0) 3 0.237023D+01 0.374790 0.862985 Vib (V=0) 4 0.181185D+01 0.258122 0.594348 Vib (V=0) 5 0.167553D+01 0.224152 0.516130 Vib (V=0) 6 0.152136D+01 0.182231 0.419602 Vib (V=0) 7 0.145313D+01 0.162304 0.373719 Vib (V=0) 8 0.123991D+01 0.093390 0.215039 Vib (V=0) 9 0.117728D+01 0.070878 0.163203 Vib (V=0) 10 0.113046D+01 0.053256 0.122626 Vib (V=0) 11 0.110239D+01 0.042336 0.097482 Vib (V=0) 12 0.107580D+01 0.031733 0.073068 Vib (V=0) 13 0.106376D+01 0.026843 0.061807 Vib (V=0) 14 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103585D+07 6.015297 13.850733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010317 -0.000020814 -0.000039345 2 1 -0.000003067 0.000008958 -0.000000188 3 6 -0.000011898 -0.000021066 0.000009833 4 1 0.000000166 -0.000012931 -0.000002506 5 6 0.000022624 -0.000013778 0.000067261 6 1 -0.000015509 -0.000013973 -0.000000735 7 6 -0.000018210 -0.000001182 -0.000027927 8 1 0.000014251 -0.000004795 0.000000150 9 6 0.000016517 -0.000007143 0.000004400 10 6 -0.000027230 0.000045910 0.000017174 11 1 0.000001377 -0.000002424 0.000002378 12 1 -0.000000217 0.000003463 0.000002089 13 1 -0.000002234 -0.000001142 -0.000003160 14 1 -0.000001317 0.000001128 0.000000067 15 8 -0.000002694 0.000011050 0.000003902 16 6 -0.000018698 0.000019337 0.000001558 17 8 -0.000000419 -0.000003632 -0.000009597 18 6 0.000081845 -0.000018054 -0.000031605 19 6 -0.000005208 0.000031996 0.000006796 20 6 -0.000058290 0.000026357 -0.000006437 21 1 -0.000015310 -0.000058205 0.000013944 22 8 -0.000004477 -0.000002395 -0.000006474 23 1 0.000037680 0.000033336 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081845 RMS 0.000022269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037345 RMS 0.000008750 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07264 0.00092 0.00326 0.00482 0.00727 Eigenvalues --- 0.00843 0.00891 0.01003 0.01092 0.01141 Eigenvalues --- 0.01399 0.01549 0.01731 0.01948 0.02027 Eigenvalues --- 0.02098 0.02454 0.02600 0.02878 0.03007 Eigenvalues --- 0.03121 0.03479 0.03814 0.04039 0.04477 Eigenvalues --- 0.05199 0.05716 0.05891 0.06222 0.06289 Eigenvalues --- 0.07126 0.07505 0.09883 0.10987 0.12264 Eigenvalues --- 0.12536 0.13573 0.16158 0.17803 0.25107 Eigenvalues --- 0.26113 0.29242 0.30300 0.31569 0.31652 Eigenvalues --- 0.31733 0.34125 0.34325 0.34618 0.35076 Eigenvalues --- 0.35925 0.36420 0.36903 0.38234 0.38987 Eigenvalues --- 0.40755 0.42828 0.48381 0.52574 0.61273 Eigenvalues --- 0.66812 1.17462 1.18445 Eigenvectors required to have negative eigenvalues: R4 R13 D80 R9 A56 1 -0.29098 -0.21573 0.21124 -0.20701 -0.17866 A44 D82 D22 A54 R25 1 0.17589 0.17123 0.16877 -0.15831 0.15541 Angle between quadratic step and forces= 59.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076353 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R2 2.63255 -0.00004 0.00000 -0.00007 -0.00006 2.63249 R3 2.81675 -0.00001 0.00000 -0.00006 -0.00006 2.81670 R4 4.53486 -0.00003 0.00000 -0.00086 -0.00086 4.53400 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64044 -0.00003 0.00000 -0.00004 -0.00004 2.64040 R7 2.07992 0.00000 0.00000 -0.00003 -0.00003 2.07989 R8 2.63244 0.00002 0.00000 0.00004 0.00004 2.63249 R9 5.11519 -0.00001 0.00000 -0.00081 -0.00081 5.11437 R10 5.83139 -0.00003 0.00000 -0.00517 -0.00517 5.82622 R11 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R12 2.81669 0.00001 0.00000 0.00001 0.00001 2.81670 R13 4.53168 0.00001 0.00000 0.00231 0.00231 4.53400 R14 2.87800 0.00000 0.00000 -0.00002 -0.00002 2.87799 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R17 5.03672 -0.00002 0.00000 0.00083 0.00083 5.03756 R18 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R19 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R20 5.03435 0.00004 0.00000 0.00321 0.00321 5.03755 R21 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30654 R22 2.66254 -0.00001 0.00000 0.00001 0.00001 2.66255 R23 2.81435 -0.00003 0.00000 -0.00012 -0.00012 2.81424 R24 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 R25 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R26 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R27 2.81420 -0.00001 0.00000 0.00004 0.00004 2.81424 R28 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R29 2.06545 -0.00002 0.00000 -0.00011 -0.00011 2.06534 A1 2.09398 -0.00001 0.00000 -0.00006 -0.00006 2.09392 A2 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A3 1.42433 0.00000 0.00000 -0.00008 -0.00008 1.42425 A4 2.09283 0.00001 0.00000 0.00020 0.00020 2.09303 A5 2.15981 0.00000 0.00000 -0.00064 -0.00064 2.15917 A6 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A7 2.06333 0.00000 0.00000 -0.00007 -0.00007 2.06326 A8 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A9 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013 A10 2.06317 0.00000 0.00000 0.00009 0.00009 2.06326 A11 1.57276 0.00000 0.00000 0.00012 0.00012 1.57287 A12 2.10734 0.00000 0.00000 -0.00018 -0.00018 2.10716 A13 2.07290 0.00000 0.00000 -0.00069 -0.00069 2.07221 A14 0.91605 0.00000 0.00000 0.00041 0.00041 0.91645 A15 2.09398 0.00000 0.00000 -0.00007 -0.00007 2.09392 A16 2.09304 -0.00001 0.00000 -0.00001 -0.00001 2.09303 A17 2.15995 -0.00001 0.00000 -0.00078 -0.00078 2.15917 A18 2.02889 0.00001 0.00000 0.00018 0.00018 2.02907 A19 1.42416 0.00000 0.00000 0.00010 0.00010 1.42425 A20 1.98194 0.00000 0.00000 0.00006 0.00006 1.98199 A21 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A22 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A23 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A24 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A25 1.79248 0.00000 0.00000 0.00051 0.00051 1.79299 A26 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85771 A27 2.57744 0.00000 0.00000 -0.00044 -0.00044 2.57700 A28 0.96943 0.00000 0.00000 0.00023 0.00023 0.96966 A29 1.98203 -0.00001 0.00000 -0.00004 -0.00004 1.98199 A30 1.92140 0.00000 0.00000 -0.00009 -0.00009 1.92130 A31 1.87544 0.00001 0.00000 0.00003 0.00003 1.87546 A32 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A33 1.90372 0.00000 0.00000 0.00006 0.00006 1.90377 A34 1.79369 0.00000 0.00000 -0.00070 -0.00070 1.79299 A35 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771 A36 0.96923 0.00001 0.00000 0.00042 0.00042 0.96966 A37 2.57631 0.00000 0.00000 0.00069 0.00069 2.57700 A38 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A39 2.35201 0.00000 0.00000 0.00003 0.00003 2.35203 A40 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A41 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A42 1.42522 -0.00001 0.00000 -0.00103 -0.00103 1.42419 A43 1.56919 -0.00001 0.00000 -0.00047 -0.00047 1.56872 A44 2.07960 0.00002 0.00000 0.00122 0.00122 2.08082 A45 1.86738 0.00001 0.00000 0.00010 0.00010 1.86748 A46 2.10305 0.00000 0.00000 0.00024 0.00024 2.10329 A47 2.20200 -0.00001 0.00000 -0.00030 -0.00030 2.20171 A48 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A49 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A50 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A51 1.86755 -0.00001 0.00000 -0.00008 -0.00008 1.86748 A52 2.20140 0.00001 0.00000 0.00030 0.00030 2.20170 A53 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A54 1.12290 -0.00001 0.00000 -0.00083 -0.00083 1.12207 A55 1.42347 -0.00001 0.00000 -0.00075 -0.00075 1.42271 A56 1.12189 0.00000 0.00000 0.00018 0.00018 1.12207 A57 1.42289 0.00000 0.00000 -0.00017 -0.00017 1.42271 D1 -0.01899 0.00000 0.00000 0.00054 0.00054 -0.01845 D2 2.95337 0.00000 0.00000 0.00020 0.00020 2.95357 D3 2.72281 0.00000 0.00000 0.00058 0.00058 2.72339 D4 -0.58802 0.00000 0.00000 0.00024 0.00024 -0.58778 D5 -1.77357 0.00001 0.00000 0.00115 0.00115 -1.77242 D6 1.19879 0.00001 0.00000 0.00082 0.00082 1.19960 D7 -2.96417 0.00000 0.00000 -0.00062 -0.00062 -2.96480 D8 1.21201 0.00000 0.00000 -0.00067 -0.00067 1.21134 D9 -0.80425 0.00000 0.00000 -0.00061 -0.00061 -0.80486 D10 0.56287 0.00000 0.00000 -0.00067 -0.00067 0.56220 D11 -1.54413 0.00000 0.00000 -0.00071 -0.00071 -1.54484 D12 2.72279 0.00000 0.00000 -0.00065 -0.00065 2.72214 D13 -2.21212 -0.00001 0.00000 -0.00088 -0.00088 -2.21300 D14 -0.10749 -0.00001 0.00000 -0.00115 -0.00115 -0.10864 D15 -2.97311 -0.00001 0.00000 0.00038 0.00038 -2.97273 D16 -0.00018 -0.00001 0.00000 0.00018 0.00018 0.00000 D17 -0.80949 -0.00001 0.00000 -0.00036 -0.00036 -0.80986 D18 -0.00005 -0.00001 0.00000 0.00005 0.00005 0.00000 D19 2.97288 0.00000 0.00000 -0.00015 -0.00015 2.97273 D20 2.16357 0.00000 0.00000 -0.00069 -0.00069 2.16288 D21 -2.95372 0.00001 0.00000 0.00014 0.00014 -2.95357 D22 0.58797 0.00000 0.00000 -0.00019 -0.00019 0.58778 D23 -1.19928 0.00000 0.00000 -0.00032 -0.00032 -1.19960 D24 0.01848 0.00001 0.00000 -0.00003 -0.00003 0.01845 D25 -2.72302 0.00001 0.00000 -0.00037 -0.00037 -2.72339 D26 1.77292 0.00001 0.00000 -0.00050 -0.00050 1.77242 D27 -1.80432 0.00001 0.00000 0.00061 0.00061 -1.80371 D28 1.73737 0.00000 0.00000 0.00027 0.00027 1.73764 D29 -0.04988 0.00000 0.00000 0.00014 0.00014 -0.04974 D30 -1.87068 -0.00001 0.00000 -0.00044 -0.00044 -1.87112 D31 0.00022 0.00001 0.00000 -0.00022 -0.00022 0.00000 D32 2.31173 0.00000 0.00000 -0.00033 -0.00033 2.31140 D33 0.31526 0.00000 0.00000 -0.00056 -0.00056 0.31470 D34 2.18616 0.00001 0.00000 -0.00034 -0.00034 2.18582 D35 -1.78551 0.00000 0.00000 -0.00045 -0.00045 -1.78596 D36 2.20512 -0.00001 0.00000 -0.00023 -0.00023 2.20489 D37 -2.20717 0.00000 0.00000 -0.00001 -0.00001 -2.20718 D38 0.10434 -0.00001 0.00000 -0.00011 -0.00011 0.10422 D39 -0.56195 0.00000 0.00000 -0.00025 -0.00025 -0.56220 D40 -2.72199 0.00000 0.00000 -0.00015 -0.00015 -2.72214 D41 1.54503 0.00000 0.00000 -0.00019 -0.00019 1.54485 D42 2.96532 0.00000 0.00000 -0.00053 -0.00053 2.96480 D43 0.80528 0.00000 0.00000 -0.00043 -0.00043 0.80486 D44 -1.21088 0.00000 0.00000 -0.00046 -0.00046 -1.21134 D45 0.10888 -0.00001 0.00000 -0.00025 -0.00025 0.10864 D46 2.21343 -0.00001 0.00000 -0.00043 -0.00043 2.21300 D47 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D48 2.16072 0.00000 0.00000 0.00053 0.00053 2.16125 D49 -2.09166 0.00000 0.00000 0.00063 0.00063 -2.09103 D50 1.15450 -0.00001 0.00000 0.00028 0.00028 1.15478 D51 2.09031 0.00000 0.00000 0.00072 0.00072 2.09103 D52 -2.03147 0.00000 0.00000 0.00057 0.00057 -2.03091 D53 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D54 -3.03769 0.00000 0.00000 0.00032 0.00031 -3.03737 D55 -2.16194 0.00000 0.00000 0.00070 0.00070 -2.16125 D56 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D57 2.03026 0.00000 0.00000 0.00065 0.00065 2.03090 D58 -1.00676 -0.00001 0.00000 0.00029 0.00029 -1.00647 D59 -1.15587 0.00001 0.00000 0.00109 0.00109 -1.15478 D60 1.00553 0.00000 0.00000 0.00094 0.00094 1.00647 D61 3.03633 0.00000 0.00000 0.00104 0.00104 3.03737 D62 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D63 0.95564 0.00000 0.00000 -0.00080 -0.00080 0.95484 D64 -2.37155 0.00001 0.00000 0.00000 0.00000 -2.37154 D65 2.79921 0.00000 0.00000 -0.00110 -0.00110 2.79811 D66 -0.95390 0.00000 0.00000 -0.00094 -0.00094 -0.95485 D67 -2.79670 -0.00001 0.00000 -0.00141 -0.00141 -2.79811 D68 2.37292 0.00000 0.00000 -0.00137 -0.00137 2.37155 D69 -3.12391 -0.00001 0.00000 -0.00044 -0.00044 -3.12435 D70 0.00943 0.00000 0.00000 -0.00022 -0.00022 0.00921 D71 -1.63370 -0.00001 0.00000 -0.00027 -0.00027 -1.63397 D72 3.12521 0.00001 0.00000 0.00056 0.00056 3.12578 D73 0.44350 0.00001 0.00000 0.00059 0.00059 0.44408 D74 1.51832 -0.00002 0.00000 -0.00054 -0.00054 1.51778 D75 -0.00595 0.00000 0.00000 0.00029 0.00029 -0.00566 D76 -2.68767 0.00000 0.00000 0.00031 0.00031 -2.68735 D77 -0.00928 0.00000 0.00000 0.00008 0.00008 -0.00921 D78 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 D79 -1.41779 0.00001 0.00000 0.00099 0.00099 -1.41680 D80 2.21753 0.00001 0.00000 0.00061 0.00061 2.21814 D81 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D82 -2.64763 0.00000 0.00000 -0.00062 -0.00062 -2.64825 D83 2.64832 0.00000 0.00000 -0.00007 -0.00007 2.64825 D84 0.00045 0.00001 0.00000 -0.00045 -0.00045 0.00000 D85 -0.05327 0.00000 0.00000 0.00005 0.00005 -0.05322 D86 -0.58589 0.00000 0.00000 0.00042 0.00042 -0.58547 D87 -1.76022 0.00000 0.00000 0.00044 0.00044 -1.75978 D88 -2.29285 0.00000 0.00000 0.00082 0.00082 -2.29203 D89 1.93499 -0.00001 0.00000 0.00032 0.00032 1.93531 D90 1.40236 -0.00001 0.00000 0.00070 0.00069 1.40306 D91 0.00556 0.00000 0.00000 0.00011 0.00011 0.00566 D92 2.68678 0.00000 0.00000 0.00058 0.00058 2.68735 D93 -3.12599 0.00000 0.00000 0.00022 0.00022 -3.12578 D94 -0.44477 0.00000 0.00000 0.00069 0.00069 -0.44409 D95 -1.93498 -0.00002 0.00000 -0.00033 -0.00033 -1.93531 D96 -1.40285 -0.00002 0.00000 -0.00020 -0.00020 -1.40305 D97 1.76054 -0.00001 0.00000 -0.00076 -0.00076 1.75978 D98 2.29267 -0.00001 0.00000 -0.00064 -0.00064 2.29203 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:35:16 2011.