Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/55788/Gau-23939.inp -scrdir=/home/scan-user-1/run/55788/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23940. 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 16-Feb-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.718363.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------------------- jg_regio_exo_dft_ts ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 4 D2 0 H 3 B5 2 A4 1 D3 0 O 4 B6 3 A5 2 D4 0 O 1 B7 7 A6 4 D5 0 O 4 B8 3 A7 2 D6 0 C 7 B9 4 A8 3 D7 0 C 1 B10 8 A9 10 D8 0 C 2 B11 1 A10 11 D9 0 C 2 B12 1 A11 11 D10 0 H 10 B13 7 A12 4 D11 0 H 8 B14 1 A13 11 D12 0 H 12 B15 2 A14 1 D13 0 H 13 B16 2 A15 1 D14 0 C 3 B17 2 A16 1 D15 0 H 18 B18 3 A17 2 D16 0 H 18 B19 3 A18 2 D17 0 C 4 B20 3 A19 2 D18 0 H 21 B21 4 A20 3 D19 0 H 21 B22 4 A21 3 D20 0 Variables: B1 1.49118 B2 1.34401 B3 1.53715 B4 1.08223 B5 1.08223 B6 1.39367 B7 1.19779 B8 1.19776 B9 3.53961 B10 3.38802 B11 2.64664 B12 2.96889 B13 1.08867 B14 4.67441 B15 1.08757 B16 1.08867 B17 2.39939 B18 1.09939 B19 1.09939 B20 2.95783 B21 1.09939 B22 1.09939 A1 110.21681 A2 105.12675 A3 122.04134 A4 131.88858 A5 108.33954 A6 122.70641 A7 128.91118 A8 82.68707 A9 117.27675 A10 134.20443 A11 109.60766 A12 115.33323 A13 55.57787 A14 127.36028 A15 136.46756 A16 95.05592 A17 162.19026 A18 74.41925 A19 68.44278 A20 69.14825 A21 147.16662 D1 -3.63485 D2 -179.9877 D3 -178.82416 D4 3.65999 D5 179.95542 D6 -178.67238 D7 31.55878 D8 14.36766 D9 -45.63065 D10 -59.99451 D11 -158.90243 D12 -11.39484 D13 -158.13025 D14 -94.62388 D15 63.13711 D16 164.4605 D17 -106.25772 D18 56.6829 D19 -118.79631 D20 156.53248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3937 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1978 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.5751 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.344 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0822 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.1 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.1 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.3937 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.1978 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.5266 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.9345 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.7357 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3396 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(10,21) 1.511 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4672 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.0876 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3644 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0876 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.0887 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.5213 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0994 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.0994 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.5601 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.0994 calculate D2E/DX2 analytically ! ! R29 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.5555 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 129.7381 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 122.7064 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.2168 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 122.0413 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 94.7915 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.6873 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 105.876 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 69.3891 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.1267 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 131.8886 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 117.4017 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 122.8119 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 91.7542 calculate D2E/DX2 analytically ! ! A15 A(6,3,13) 68.3746 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 108.3395 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 128.9112 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 122.7076 calculate D2E/DX2 analytically ! ! A19 A(1,7,4) 108.6213 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 77.3775 calculate D2E/DX2 analytically ! ! A21 A(2,10,14) 110.5397 calculate D2E/DX2 analytically ! ! A22 A(2,10,21) 83.4748 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 120.3437 calculate D2E/DX2 analytically ! ! A24 A(11,10,21) 123.1819 calculate D2E/DX2 analytically ! ! A25 A(14,10,21) 116.4743 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 121.3321 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.3454 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 118.3225 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 122.2992 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 118.3224 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 119.2705 calculate D2E/DX2 analytically ! ! A32 A(3,13,12) 71.0431 calculate D2E/DX2 analytically ! ! A33 A(3,13,17) 112.8037 calculate D2E/DX2 analytically ! ! A34 A(3,13,18) 81.2918 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 121.313 calculate D2E/DX2 analytically ! ! A36 A(12,13,18) 120.6621 calculate D2E/DX2 analytically ! ! A37 A(17,13,18) 117.6462 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 105.2125 calculate D2E/DX2 analytically ! ! A39 A(13,18,20) 110.0033 calculate D2E/DX2 analytically ! ! A40 A(13,18,21) 116.6603 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 104.5978 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 109.8046 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.804 calculate D2E/DX2 analytically ! ! A44 A(10,21,18) 115.486 calculate D2E/DX2 analytically ! ! A45 A(10,21,22) 108.2872 calculate D2E/DX2 analytically ! ! A46 A(10,21,23) 108.2876 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 109.8053 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.8033 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 104.5978 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 2.5223 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -179.9716 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 111.3914 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -177.4577 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 0.0485 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) -68.5886 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,4) -0.0263 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,4) 179.9554 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.6348 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) -178.8242 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 96.4933 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,4) 179.0366 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 3.8472 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,13) -80.8353 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) -105.0128 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,6) 79.7979 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,13) -4.8846 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) -170.3216 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,14) 71.713 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,21) -44.1556 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,11) -57.7165 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,14) -175.6819 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,21) 68.4495 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,11) 67.1802 calculate D2E/DX2 analytically ! ! D25 D(5,2,10,14) -50.7853 calculate D2E/DX2 analytically ! ! D26 D(5,2,10,21) -166.6538 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 3.66 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -178.6724 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,7) 179.3999 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,9) -2.9324 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,7) -115.3687 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,9) 62.2989 calculate D2E/DX2 analytically ! ! D33 D(2,3,13,12) 65.8218 calculate D2E/DX2 analytically ! ! D34 D(2,3,13,17) -177.3257 calculate D2E/DX2 analytically ! ! D35 D(2,3,13,18) -60.9136 calculate D2E/DX2 analytically ! ! D36 D(4,3,13,12) 173.8779 calculate D2E/DX2 analytically ! ! D37 D(4,3,13,17) -69.2696 calculate D2E/DX2 analytically ! ! D38 D(4,3,13,18) 47.1425 calculate D2E/DX2 analytically ! ! D39 D(6,3,13,12) -61.2991 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,17) 55.5534 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,18) 171.9656 calculate D2E/DX2 analytically ! ! D42 D(3,4,7,1) -2.1396 calculate D2E/DX2 analytically ! ! D43 D(9,4,7,1) -179.9828 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,12) 73.4058 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,15) -106.5921 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,12) 179.9962 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,15) -0.0016 calculate D2E/DX2 analytically ! ! D48 D(21,10,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D49 D(21,10,11,15) -179.9982 calculate D2E/DX2 analytically ! ! D50 D(2,10,21,18) -70.2878 calculate D2E/DX2 analytically ! ! D51 D(2,10,21,22) 53.2744 calculate D2E/DX2 analytically ! ! D52 D(2,10,21,23) 166.1524 calculate D2E/DX2 analytically ! ! D53 D(11,10,21,18) -0.0187 calculate D2E/DX2 analytically ! ! D54 D(11,10,21,22) 123.5434 calculate D2E/DX2 analytically ! ! D55 D(11,10,21,23) -123.5786 calculate D2E/DX2 analytically ! ! D56 D(14,10,21,18) 179.9845 calculate D2E/DX2 analytically ! ! D57 D(14,10,21,22) -56.4533 calculate D2E/DX2 analytically ! ! D58 D(14,10,21,23) 56.4247 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 3.8169 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,16) -179.9911 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) -176.1852 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) 0.0067 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,3) -74.3706 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) 179.9223 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) -7.3092 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,3) 109.4723 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) 3.7652 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,18) 176.5337 calculate D2E/DX2 analytically ! ! D69 D(3,13,18,19) -169.3627 calculate D2E/DX2 analytically ! ! D70 D(3,13,18,20) -57.2182 calculate D2E/DX2 analytically ! ! D71 D(3,13,18,21) 68.6712 calculate D2E/DX2 analytically ! ! D72 D(12,13,18,19) 128.858 calculate D2E/DX2 analytically ! ! D73 D(12,13,18,20) -118.9975 calculate D2E/DX2 analytically ! ! D74 D(12,13,18,21) 6.8919 calculate D2E/DX2 analytically ! ! D75 D(17,13,18,19) -58.1152 calculate D2E/DX2 analytically ! ! D76 D(17,13,18,20) 54.0293 calculate D2E/DX2 analytically ! ! D77 D(17,13,18,21) 179.9188 calculate D2E/DX2 analytically ! ! D78 D(13,18,21,10) -3.2004 calculate D2E/DX2 analytically ! ! D79 D(13,18,21,22) -125.9604 calculate D2E/DX2 analytically ! ! D80 D(13,18,21,23) 119.5586 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,10) -122.7304 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 114.5096 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) 0.0286 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,10) 122.7886 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 0.0286 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -114.4524 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.491184 3 6 0 1.261212 0.000000 1.955640 4 6 0 2.149389 -0.094075 0.704589 5 1 0 -0.916501 0.039916 2.065341 6 1 0 1.660926 -0.016533 2.961214 7 8 0 1.327502 -0.058477 -0.420382 8 8 0 -0.920166 0.040856 -0.765723 9 8 0 3.343811 -0.146254 0.632109 10 6 0 -0.676782 1.980201 1.666597 11 6 0 -0.339666 1.673378 2.926277 12 6 0 1.065227 1.569996 3.336475 13 6 0 2.095285 1.852423 2.487476 14 1 0 -1.724483 2.052611 1.379735 15 1 0 -1.109753 1.494058 3.673010 16 1 0 1.283271 1.317851 4.371694 17 1 0 3.132157 1.771504 2.809281 18 6 0 1.832843 2.132142 1.015286 19 1 0 2.352807 3.077503 0.804103 20 1 0 2.348952 1.387054 0.393086 21 6 0 0.338990 2.241615 0.579004 22 1 0 0.141630 1.548436 -0.251188 23 1 0 0.145761 3.239080 0.159024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491184 0.000000 3 C 2.327054 1.344014 0.000000 4 C 2.263883 2.290732 1.537152 0.000000 5 H 2.259912 1.082231 2.180839 3.356975 0.000000 6 H 3.395252 2.218093 1.082231 2.310187 2.729268 7 O 1.393701 2.328039 2.377666 1.393673 3.350231 8 O 1.197792 2.437623 3.487964 3.406199 2.831067 9 O 3.406174 3.455498 2.471911 1.197756 4.498785 10 C 2.675215 2.100000 2.785779 3.635289 1.995286 11 C 3.388018 2.230484 2.511004 3.775603 1.934463 12 C 3.838184 2.646638 2.100000 3.297174 2.807876 13 C 3.742890 2.968887 2.100000 2.640165 3.540372 14 H 3.015082 2.683184 3.668685 4.480063 2.274605 15 H 4.117616 2.867773 3.286798 4.685690 2.176343 16 H 4.742913 3.417726 2.752188 4.023849 3.433857 17 H 4.565161 3.832234 2.714290 2.979253 4.465812 18 C 2.989339 2.851635 2.399387 2.269972 3.610944 19 H 3.956426 3.934312 3.462462 3.179653 4.637459 20 H 2.756086 2.940632 2.355563 1.526632 3.908248 21 C 2.339871 2.443732 2.787554 2.957830 2.938185 22 H 1.575058 2.335289 2.919111 2.764498 2.959997 23 H 3.246255 3.505358 3.868294 3.927097 3.872608 6 7 8 9 10 6 H 0.000000 7 O 3.398253 0.000000 8 O 4.533805 2.276212 0.000000 9 O 2.876397 2.276168 4.491151 0.000000 10 C 3.335845 3.539611 3.120333 4.664455 0.000000 11 C 2.619043 4.120545 4.078354 4.705557 1.339620 12 C 1.735727 4.103009 4.807086 3.930782 2.447725 13 C 1.976384 3.563238 4.791453 2.999319 2.893878 14 H 4.271233 4.124527 3.049110 5.575083 1.088674 15 H 3.234996 5.010631 4.674408 5.636659 2.109382 16 H 1.978044 4.986003 5.734013 4.513749 3.405594 17 H 2.320492 4.127509 5.674251 2.909067 3.982123 18 C 2.903962 2.667456 3.889027 2.760604 2.597212 19 H 3.834695 3.519230 4.732645 3.377022 3.335623 20 H 3.006446 1.947986 3.720513 1.843342 3.335974 21 C 3.538597 2.695616 2.870036 3.838448 1.510957 22 H 3.882901 2.004267 1.914407 3.729095 2.129347 23 H 4.554889 3.550507 3.495711 4.681006 2.129350 11 12 13 14 15 11 C 0.000000 12 C 1.467200 0.000000 13 C 2.480643 1.364398 0.000000 14 H 2.110291 3.441545 3.982185 0.000000 15 H 1.087566 2.202172 3.436013 2.439054 0.000000 16 H 2.202171 1.087566 2.120239 4.305610 2.499154 17 H 3.475180 2.142601 1.088674 5.070462 4.337834 18 C 2.929530 2.508617 1.521336 3.576831 4.016157 19 H 3.704673 3.216108 2.097829 4.243354 4.767310 20 H 3.705092 3.216357 2.160413 4.243739 4.767808 21 C 2.508616 2.929528 2.622653 2.221445 3.497223 22 H 3.216137 3.704703 3.377789 2.529126 4.119253 23 H 3.216326 3.705058 3.338436 2.528964 4.119407 16 17 18 19 20 16 H 0.000000 17 H 2.462787 0.000000 18 C 3.497224 2.244258 0.000000 19 H 4.119223 2.516696 1.099395 0.000000 20 H 4.119441 2.568893 1.099389 1.739703 0.000000 21 C 4.016155 3.605124 1.560103 2.191993 2.191982 22 H 4.767343 4.284797 2.192002 2.888077 2.305082 23 H 4.767771 4.253964 2.191973 2.305057 2.887704 21 22 23 21 C 0.000000 22 H 1.099394 0.000000 23 H 1.099390 1.739704 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 -1.441870 -0.880315 -0.324612 2 6 0 -0.160778 -0.706021 -1.067616 3 6 0 0.207473 0.586546 -1.061610 4 6 0 -0.937077 1.326418 -0.350673 5 1 0 0.375250 -1.544718 -1.492450 6 1 0 1.053169 1.099000 -1.501397 7 8 0 -1.865303 0.382660 0.085266 8 8 0 -2.056378 -1.879362 -0.081725 9 8 0 -1.055158 2.498455 -0.133865 10 6 0 1.018726 -1.646184 0.393501 11 6 0 1.935856 -1.122069 -0.430366 12 6 0 2.201139 0.320689 -0.457774 13 6 0 1.591006 1.190539 0.398194 14 1 0 0.834855 -2.719195 0.400484 15 1 0 2.504498 -1.764050 -1.099175 16 1 0 2.956289 0.693482 -1.145940 17 1 0 1.800811 2.258276 0.364560 18 6 0 0.475629 0.718956 1.319066 19 1 0 0.764792 1.063378 2.322274 20 1 0 -0.452395 1.264402 1.095647 21 6 0 0.193221 -0.815103 1.347878 22 1 0 -0.869550 -1.002229 1.137714 23 1 0 0.347038 -1.203105 2.364959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427336 1.1215407 0.7745077 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 865.1785759846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985137. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.431800223 A.U. after 16 cycles Convg = 0.4070D-08 -V/T = 2.0066 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422493. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.51D-01 1.97D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 1.87D-01 1.21D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 1.57D-03 6.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 1.75D-05 5.14D-04. 48 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 4.05D-08 2.51D-05. 6 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 5.39D-11 7.61D-07. Inverted reduced A of dimension 318 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21075 -19.14971 -19.14949 -10.34312 -10.33646 Alpha occ. eigenvalues -- -10.23282 -10.22601 -10.22128 -10.21309 -10.20666 Alpha occ. eigenvalues -- -10.20665 -10.20639 -10.20316 -1.14415 -1.07546 Alpha occ. eigenvalues -- -1.03546 -0.90860 -0.80742 -0.80213 -0.78354 Alpha occ. eigenvalues -- -0.69528 -0.66105 -0.63042 -0.62015 -0.58836 Alpha occ. eigenvalues -- -0.56360 -0.54290 -0.51690 -0.49710 -0.47307 Alpha occ. eigenvalues -- -0.46185 -0.46091 -0.45317 -0.45175 -0.43178 Alpha occ. eigenvalues -- -0.42398 -0.41086 -0.38997 -0.36495 -0.36054 Alpha occ. eigenvalues -- -0.35139 -0.32743 -0.32435 -0.30277 -0.27965 Alpha occ. eigenvalues -- -0.23067 -0.22219 Alpha virt. eigenvalues -- -0.06949 -0.05957 0.03150 0.03626 0.06510 Alpha virt. eigenvalues -- 0.09126 0.10761 0.11098 0.12058 0.13316 Alpha virt. eigenvalues -- 0.14190 0.14926 0.17019 0.17786 0.19102 Alpha virt. eigenvalues -- 0.20281 0.22491 0.23642 0.24478 0.24945 Alpha virt. eigenvalues -- 0.26912 0.29439 0.33444 0.35453 0.39999 Alpha virt. eigenvalues -- 0.41997 0.45279 0.45299 0.46193 0.48329 Alpha virt. eigenvalues -- 0.49033 0.49967 0.51383 0.54080 0.57100 Alpha virt. eigenvalues -- 0.57763 0.59823 0.61103 0.62732 0.63441 Alpha virt. eigenvalues -- 0.64289 0.65225 0.66720 0.67091 0.67963 Alpha virt. eigenvalues -- 0.71177 0.72838 0.74796 0.75561 0.78219 Alpha virt. eigenvalues -- 0.79272 0.81318 0.81726 0.83122 0.83231 Alpha virt. eigenvalues -- 0.83998 0.85227 0.85797 0.87137 0.89011 Alpha virt. eigenvalues -- 0.89418 0.90336 0.92549 0.93858 0.94763 Alpha virt. eigenvalues -- 0.96340 0.99665 1.00791 1.03395 1.07561 Alpha virt. eigenvalues -- 1.09135 1.09993 1.10399 1.11537 1.15561 Alpha virt. eigenvalues -- 1.17829 1.20355 1.21683 1.23139 1.25543 Alpha virt. eigenvalues -- 1.32492 1.33030 1.36461 1.40519 1.40564 Alpha virt. eigenvalues -- 1.42785 1.45512 1.47230 1.49929 1.52506 Alpha virt. eigenvalues -- 1.55654 1.57569 1.59512 1.62457 1.69053 Alpha virt. eigenvalues -- 1.69821 1.72490 1.75068 1.77104 1.78688 Alpha virt. eigenvalues -- 1.79424 1.80878 1.83894 1.84446 1.86288 Alpha virt. eigenvalues -- 1.87028 1.90413 1.93363 1.94948 1.97203 Alpha virt. eigenvalues -- 1.97756 1.99657 1.99936 2.05147 2.07066 Alpha virt. eigenvalues -- 2.08486 2.09505 2.09863 2.11917 2.15146 Alpha virt. eigenvalues -- 2.20074 2.20704 2.22185 2.24063 2.25713 Alpha virt. eigenvalues -- 2.32920 2.33628 2.35532 2.37506 2.38268 Alpha virt. eigenvalues -- 2.42452 2.45770 2.49492 2.51355 2.53915 Alpha virt. eigenvalues -- 2.55455 2.56977 2.60313 2.61893 2.64576 Alpha virt. eigenvalues -- 2.66697 2.67660 2.68985 2.75462 2.78877 Alpha virt. eigenvalues -- 2.80782 2.83052 2.91671 2.93773 2.97424 Alpha virt. eigenvalues -- 3.02919 3.09517 3.16029 3.18881 3.24235 Alpha virt. eigenvalues -- 4.17008 4.23137 4.27664 4.30548 4.38034 Alpha virt. eigenvalues -- 4.44494 4.47813 4.49235 4.53714 4.61836 Alpha virt. eigenvalues -- 4.69937 4.78920 4.93292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.513584 0.296777 -0.013272 -0.026296 -0.025019 0.003820 2 C 0.296777 5.650686 0.408062 -0.017294 0.384004 -0.023853 3 C -0.013272 0.408062 5.718192 0.277643 -0.034236 0.391959 4 C -0.026296 -0.017294 0.277643 4.558533 0.004781 -0.017976 5 H -0.025019 0.384004 -0.034236 0.004781 0.548169 -0.002184 6 H 0.003820 -0.023853 0.391959 -0.017976 -0.002184 0.550771 7 O 0.156115 -0.093121 -0.090600 0.164167 0.002276 0.001753 8 O 0.551626 -0.071040 0.004608 -0.000405 -0.000080 -0.000030 9 O 0.000111 0.003659 -0.068314 0.543355 -0.000038 -0.000124 10 C -0.008806 -0.019083 -0.059082 0.000362 -0.040105 0.003737 11 C -0.006641 -0.117707 -0.075859 0.003280 -0.025609 -0.013487 12 C 0.002510 -0.067235 -0.130875 -0.010044 -0.008261 -0.049773 13 C 0.000256 -0.043289 -0.022597 -0.009815 0.003230 -0.062949 14 H 0.000540 -0.006525 0.002051 0.000018 -0.001504 -0.000063 15 H 0.000178 -0.001934 0.000575 -0.000005 0.004364 -0.000356 16 H 0.000004 0.001287 -0.008427 0.000200 -0.000345 0.007169 17 H -0.000019 0.001036 -0.002295 0.001218 -0.000014 -0.000642 18 C 0.000334 -0.007205 -0.058204 -0.025895 -0.000006 0.002306 19 H -0.000021 0.000530 0.008447 -0.001286 0.000027 -0.000525 20 H -0.002651 0.004004 -0.057686 0.021832 -0.000255 0.002195 21 C -0.014999 -0.043125 0.000442 -0.002308 0.000059 0.000880 22 H 0.026979 -0.057778 0.000659 -0.001446 0.002308 -0.000274 23 H -0.001069 0.008197 0.000651 0.000173 -0.000372 0.000026 7 8 9 10 11 12 1 C 0.156115 0.551626 0.000111 -0.008806 -0.006641 0.002510 2 C -0.093121 -0.071040 0.003659 -0.019083 -0.117707 -0.067235 3 C -0.090600 0.004608 -0.068314 -0.059082 -0.075859 -0.130875 4 C 0.164167 -0.000405 0.543355 0.000362 0.003280 -0.010044 5 H 0.002276 -0.000080 -0.000038 -0.040105 -0.025609 -0.008261 6 H 0.001753 -0.000030 -0.000124 0.003737 -0.013487 -0.049773 7 O 8.487589 -0.058557 -0.057802 -0.001120 0.000344 0.000415 8 O -0.058557 8.067995 -0.000035 0.000774 0.000789 0.000003 9 O -0.057802 -0.000035 8.085732 -0.000031 -0.000003 0.000927 10 C -0.001120 0.000774 -0.000031 5.055029 0.613140 -0.018894 11 C 0.000344 0.000789 -0.000003 0.613140 5.036923 0.511340 12 C 0.000415 0.000003 0.000927 -0.018894 0.511340 5.149647 13 C -0.000268 -0.000010 0.000284 -0.016968 -0.030299 0.588593 14 H 0.000015 0.002054 0.000001 0.370658 -0.042189 0.005051 15 H 0.000000 -0.000001 0.000000 -0.051502 0.373838 -0.044790 16 H -0.000002 0.000000 -0.000008 0.005144 -0.041734 0.371534 17 H 0.000040 0.000000 0.002873 -0.000275 0.004568 -0.043742 18 C -0.018433 0.001477 -0.052217 -0.023189 -0.024254 -0.038078 19 H 0.000660 -0.000034 0.001142 0.001521 0.001063 0.001332 20 H -0.013724 0.000079 0.002086 0.005109 0.001912 0.003083 21 C -0.012354 -0.041972 0.001876 0.361076 -0.041019 -0.025316 22 H -0.013602 0.008779 0.000152 -0.043072 0.003423 0.001731 23 H 0.000562 0.000633 -0.000046 -0.037157 0.000947 0.000725 13 14 15 16 17 18 1 C 0.000256 0.000540 0.000178 0.000004 -0.000019 0.000334 2 C -0.043289 -0.006525 -0.001934 0.001287 0.001036 -0.007205 3 C -0.022597 0.002051 0.000575 -0.008427 -0.002295 -0.058204 4 C -0.009815 0.000018 -0.000005 0.000200 0.001218 -0.025895 5 H 0.003230 -0.001504 0.004364 -0.000345 -0.000014 -0.000006 6 H -0.062949 -0.000063 -0.000356 0.007169 -0.000642 0.002306 7 O -0.000268 0.000015 0.000000 -0.000002 0.000040 -0.018433 8 O -0.000010 0.002054 -0.000001 0.000000 0.000000 0.001477 9 O 0.000284 0.000001 0.000000 -0.000008 0.002873 -0.052217 10 C -0.016968 0.370658 -0.051502 0.005144 -0.000275 -0.023189 11 C -0.030299 -0.042189 0.373838 -0.041734 0.004568 -0.024254 12 C 0.588593 0.005051 -0.044790 0.371534 -0.043742 -0.038078 13 C 5.084027 -0.000024 0.004937 -0.052719 0.371001 0.361771 14 H -0.000024 0.544816 -0.006766 -0.000119 0.000009 0.003878 15 H 0.004937 -0.006766 0.573562 -0.005248 -0.000097 -0.000046 16 H -0.052719 -0.000119 -0.005248 0.562787 -0.005815 0.005085 17 H 0.371001 0.000009 -0.000097 -0.005815 0.532416 -0.040841 18 C 0.361771 0.003878 -0.000046 0.005085 -0.040841 5.341014 19 H -0.040710 -0.000102 0.000015 -0.000164 -0.001119 0.342912 20 H -0.044848 -0.000111 0.000005 -0.000254 -0.001506 0.360510 21 C -0.030817 -0.043068 0.005284 0.000072 0.003636 0.294119 22 H 0.004863 -0.001004 -0.000254 0.000007 -0.000087 -0.039772 23 H 0.001597 -0.001853 -0.000135 0.000014 -0.000089 -0.023318 19 20 21 22 23 1 C -0.000021 -0.002651 -0.014999 0.026979 -0.001069 2 C 0.000530 0.004004 -0.043125 -0.057778 0.008197 3 C 0.008447 -0.057686 0.000442 0.000659 0.000651 4 C -0.001286 0.021832 -0.002308 -0.001446 0.000173 5 H 0.000027 -0.000255 0.000059 0.002308 -0.000372 6 H -0.000525 0.002195 0.000880 -0.000274 0.000026 7 O 0.000660 -0.013724 -0.012354 -0.013602 0.000562 8 O -0.000034 0.000079 -0.041972 0.008779 0.000633 9 O 0.001142 0.002086 0.001876 0.000152 -0.000046 10 C 0.001521 0.005109 0.361076 -0.043072 -0.037157 11 C 0.001063 0.001912 -0.041019 0.003423 0.000947 12 C 0.001332 0.003083 -0.025316 0.001731 0.000725 13 C -0.040710 -0.044848 -0.030817 0.004863 0.001597 14 H -0.000102 -0.000111 -0.043068 -0.001004 -0.001853 15 H 0.000015 0.000005 0.005284 -0.000254 -0.000135 16 H -0.000164 -0.000254 0.000072 0.000007 0.000014 17 H -0.001119 -0.001506 0.003636 -0.000087 -0.000089 18 C 0.342912 0.360510 0.294119 -0.039772 -0.023318 19 H 0.587301 -0.023025 -0.021397 0.001573 -0.009554 20 H -0.023025 0.519041 -0.039541 -0.004031 0.001519 21 C -0.021397 -0.039541 5.287813 0.357641 0.348549 22 H 0.001573 -0.004031 0.357641 0.525505 -0.025152 23 H -0.009554 0.001519 0.348549 -0.025152 0.581033 Mulliken atomic charges: 1 1 C 0.545957 2 C -0.189051 3 C -0.191844 4 C 0.537207 5 H 0.188811 6 H 0.207618 7 O -0.454354 8 O -0.466654 9 O -0.463580 10 C -0.097268 11 C -0.132767 12 C -0.199884 13 C -0.065244 14 H 0.174240 15 H 0.148377 16 H 0.161531 17 H 0.179744 18 C -0.361948 19 H 0.151413 20 H 0.266256 21 C -0.345532 22 H 0.252853 23 H 0.154118 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.545957 2 C -0.000240 3 C 0.015774 4 C 0.537207 7 O -0.454354 8 O -0.466654 9 O -0.463580 10 C 0.076972 11 C 0.015610 12 C -0.038352 13 C 0.114500 18 C 0.055721 21 C 0.061439 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.343257 2 C -0.358776 3 C -0.315490 4 C -0.338211 5 H 0.469604 6 H 0.482332 7 O -0.194107 8 O 0.260921 9 O 0.216185 10 C -0.531147 11 C -0.632091 12 C -0.669382 13 C -0.435914 14 H 0.577871 15 H 0.620386 16 H 0.628795 17 H 0.592776 18 C -0.875591 19 H 0.533586 20 H 0.313670 21 C -0.844983 22 H 0.301786 23 H 0.541037 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.343257 2 C 0.110828 3 C 0.166842 4 C -0.338211 5 H 0.000000 6 H 0.000000 7 O -0.194107 8 O 0.260921 9 O 0.216185 10 C 0.046724 11 C -0.011705 12 C -0.040587 13 C 0.156862 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.028335 19 H 0.000000 20 H 0.000000 21 C -0.002160 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1641.9690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9604 Y= -0.7787 Z= -0.3565 Tot= 5.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6729 YY= -80.4028 ZZ= -72.1086 XY= 0.2097 XZ= -2.8116 YZ= 0.5740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9448 YY= -2.6747 ZZ= 5.6195 XY= 0.2097 XZ= -2.8116 YZ= 0.5740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1547 YYY= -14.6546 ZZZ= 6.0580 XYY= 23.5726 XXY= 12.8905 XXZ= -12.2445 XZZ= -3.1013 YZZ= 0.7027 YYZ= 1.1992 XYZ= 2.0269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -960.8223 YYYY= -848.0237 ZZZZ= -369.2182 XXXY= -4.5066 XXXZ= -24.2929 YYYX= 6.9429 YYYZ= 5.3542 ZZZX= -5.2050 ZZZY= -0.3678 XXYY= -308.7012 XXZZ= -204.0686 YYZZ= -186.9351 XXYZ= 1.6019 YYXZ= -6.6068 ZZXY= 0.8894 N-N= 8.651785759846D+02 E-N=-3.157840724176D+03 KE= 6.084176822481D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 190.804 22.789 248.848 -10.623 6.039 140.525 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 -0.005769030 -0.049802750 0.026342257 2 6 -0.037916779 -0.051199020 -0.025703860 3 6 0.051697697 -0.086979553 -0.031753125 4 6 -0.011577071 -0.050341130 0.033605252 5 1 0.006455616 -0.043875802 -0.017510411 6 1 -0.002888208 -0.060522322 -0.024539861 7 8 0.004763255 -0.018159657 -0.008954468 8 8 -0.011275244 -0.014426868 -0.012107338 9 8 0.016060477 -0.024394700 -0.003470981 10 6 0.005748333 0.025432627 -0.014568670 11 6 0.028025130 0.061319993 0.062922121 12 6 -0.036198418 0.086580308 0.027512079 13 6 -0.021306109 0.019297689 -0.012537550 14 1 0.000485589 -0.002030114 -0.000594733 15 1 0.001259049 -0.001185696 0.000386459 16 1 -0.001108577 -0.001474381 0.000716336 17 1 -0.001319663 -0.002924175 -0.001280263 18 6 0.003611308 0.059109122 0.000098377 19 1 -0.001558924 0.003513475 -0.005537072 20 1 -0.000941760 0.056651565 0.002070625 21 6 0.006518092 0.044030807 0.001300923 22 1 0.005756451 0.048707623 0.002963730 23 1 0.001478785 0.002672958 0.000640175 ------------------------------------------------------------------- Cartesian Forces: Max 0.086979553 RMS 0.030081777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084992317 RMS 0.015997836 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 --- -0.02219 -0.00054 0.01013 0.01176 0.01313 Eigenvalues --- 0.01424 0.01769 0.01814 0.02012 0.02186 Eigenvalues --- 0.02698 0.02827 0.02907 0.03270 0.03598 Eigenvalues --- 0.03709 0.04069 0.04489 0.04607 0.04671 Eigenvalues --- 0.05051 0.05594 0.06443 0.07607 0.07939 Eigenvalues --- 0.08240 0.09333 0.09665 0.10685 0.10906 Eigenvalues --- 0.12124 0.12476 0.12549 0.13167 0.13956 Eigenvalues --- 0.15740 0.18286 0.18823 0.19770 0.22015 Eigenvalues --- 0.22321 0.24176 0.25163 0.25707 0.28356 Eigenvalues --- 0.29140 0.30986 0.32060 0.32200 0.32846 Eigenvalues --- 0.35063 0.35715 0.35754 0.35773 0.35893 Eigenvalues --- 0.37603 0.37783 0.38477 0.44871 0.48920 Eigenvalues --- 0.51949 0.92863 0.94145 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D74 1 0.41409 0.38284 -0.21445 0.20430 0.19981 D53 D30 D55 D72 D10 1 -0.19641 0.16948 -0.16854 0.16743 -0.16518 RFO step: Lambda0=1.571130770D-03 Lambda=-1.42665457D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02808569 RMS(Int)= 0.00080667 Iteration 2 RMS(Cart)= 0.00070467 RMS(Int)= 0.00055411 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00055411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81793 -0.00007 0.00000 0.01231 0.01256 2.83049 R2 2.63371 0.01409 0.00000 -0.00654 -0.00663 2.62708 R3 2.26350 0.01591 0.00000 0.00158 0.00158 2.26508 R4 2.97643 0.07204 0.00000 0.10182 0.10180 3.07823 R5 2.53982 0.01466 0.00000 0.01361 0.01445 2.55427 R6 2.04512 -0.01548 0.00000 -0.01071 -0.01070 2.03442 R7 3.96842 0.05982 0.00000 -0.04659 -0.04626 3.92217 R8 2.90480 -0.00134 0.00000 -0.05164 -0.05176 2.85304 R9 2.04512 -0.01827 0.00000 -0.00399 -0.00398 2.04114 R10 3.96842 0.06012 0.00000 0.12818 0.12853 4.09695 R11 2.63366 0.01002 0.00000 0.01590 0.01561 2.64927 R12 2.26343 0.01728 0.00000 0.00248 0.00248 2.26592 R13 2.88492 0.08499 0.00000 0.11969 0.11973 3.00465 R14 3.65560 0.06072 0.00000 0.12947 0.12903 3.78463 R15 3.28005 0.07765 0.00000 0.07829 0.07837 3.35842 R16 2.53151 0.02147 0.00000 0.01934 0.01937 2.55088 R17 2.05730 -0.00045 0.00000 -0.00016 -0.00016 2.05713 R18 2.85529 -0.00735 0.00000 0.00374 0.00368 2.85898 R19 2.77261 -0.02233 0.00000 -0.03219 -0.03258 2.74002 R20 2.05520 -0.00043 0.00000 -0.00024 -0.00024 2.05496 R21 2.57834 0.00197 0.00000 0.00121 0.00089 2.57923 R22 2.05520 0.00080 0.00000 0.00023 0.00023 2.05543 R23 2.05729 -0.00141 0.00000 0.00011 0.00011 2.05741 R24 2.87491 -0.01168 0.00000 -0.00509 -0.00522 2.86968 R25 2.07755 0.00335 0.00000 0.00129 0.00129 2.07885 R26 2.07754 0.00085 0.00000 0.00181 0.00183 2.07937 R27 2.94817 -0.01298 0.00000 -0.00780 -0.00800 2.94017 R28 2.07755 0.00315 0.00000 0.00044 0.00043 2.07799 R29 2.07755 0.00192 0.00000 -0.00081 -0.00081 2.07673 A1 1.87720 -0.00234 0.00000 -0.00127 -0.00086 1.87634 A2 2.26436 0.00402 0.00000 -0.00188 -0.00209 2.26227 A3 2.14163 -0.00168 0.00000 0.00315 0.00294 2.14457 A4 1.92365 -0.00205 0.00000 -0.01830 -0.01915 1.90450 A5 2.13002 0.01074 0.00000 0.01313 0.01111 2.14113 A6 1.65442 0.01590 0.00000 0.01347 0.01401 1.66844 A7 2.22856 -0.00853 0.00000 0.00962 0.00724 2.23581 A8 1.84789 -0.00565 0.00000 0.02482 0.02498 1.87287 A9 1.21107 -0.00431 0.00000 0.05608 0.05555 1.26662 A10 1.83481 0.00604 0.00000 0.02182 0.02212 1.85693 A11 2.30189 -0.01371 0.00000 -0.03434 -0.03715 2.26474 A12 2.04905 -0.02032 0.00000 -0.05231 -0.05250 1.99655 A13 2.14347 0.00764 0.00000 0.01870 0.01804 2.16151 A14 1.60141 0.01712 0.00000 0.02091 0.02130 1.62271 A15 1.19336 0.00490 0.00000 -0.03269 -0.03484 1.15853 A16 1.89088 -0.00501 0.00000 -0.00238 -0.00252 1.88837 A17 2.24992 0.00663 0.00000 0.01562 0.01570 2.26562 A18 2.14165 -0.00108 0.00000 -0.01333 -0.01327 2.12838 A19 1.89580 0.00369 0.00000 0.00197 0.00184 1.89764 A20 1.35049 0.01309 0.00000 0.03196 0.03211 1.38260 A21 1.92928 -0.01125 0.00000 -0.03358 -0.03352 1.89576 A22 1.45691 0.00439 0.00000 0.03653 0.03630 1.49321 A23 2.10039 -0.00609 0.00000 -0.00462 -0.00455 2.09584 A24 2.14993 0.00624 0.00000 0.00952 0.00837 2.15830 A25 2.03286 -0.00014 0.00000 -0.00489 -0.00463 2.02823 A26 2.11764 -0.00798 0.00000 -0.00623 -0.00626 2.11139 A27 2.10042 0.00538 0.00000 -0.00124 -0.00136 2.09907 A28 2.06512 0.00260 0.00000 0.00746 0.00734 2.07245 A29 2.13452 -0.00400 0.00000 -0.00671 -0.00683 2.12769 A30 2.06512 0.00059 0.00000 0.00517 0.00523 2.07034 A31 2.08166 0.00345 0.00000 0.00186 0.00191 2.08358 A32 1.23994 0.01773 0.00000 0.03055 0.03056 1.27050 A33 1.96880 -0.01565 0.00000 -0.00606 -0.00586 1.96294 A34 1.41881 0.00785 0.00000 0.00109 0.00064 1.41944 A35 2.11731 -0.01053 0.00000 -0.01298 -0.01315 2.10416 A36 2.10595 0.01242 0.00000 0.02241 0.02232 2.12827 A37 2.05331 -0.00089 0.00000 -0.00694 -0.00693 2.04638 A38 1.83631 0.01137 0.00000 0.01094 0.01111 1.84741 A39 1.91992 -0.01594 0.00000 -0.00344 -0.00347 1.91645 A40 2.03611 -0.00324 0.00000 -0.01182 -0.01213 2.02398 A41 1.82558 0.00753 0.00000 0.00608 0.00605 1.83162 A42 1.91645 -0.00441 0.00000 -0.00354 -0.00343 1.91302 A43 1.91644 0.00609 0.00000 0.00389 0.00393 1.92037 A44 2.01561 -0.00243 0.00000 -0.00526 -0.00561 2.01000 A45 1.88997 -0.01132 0.00000 -0.02084 -0.02070 1.86927 A46 1.88998 0.00684 0.00000 0.00848 0.00851 1.89849 A47 1.91646 0.00313 0.00000 0.00193 0.00166 1.91813 A48 1.91643 -0.00226 0.00000 0.00794 0.00813 1.92456 A49 1.82558 0.00696 0.00000 0.00896 0.00894 1.83452 D1 0.04402 0.00342 0.00000 -0.02547 -0.02512 0.01891 D2 -3.14110 0.00687 0.00000 0.07652 0.07720 -3.06390 D3 1.94415 0.00349 0.00000 0.00322 0.00348 1.94763 D4 -3.09722 -0.00889 0.00000 -0.03076 -0.03073 -3.12795 D5 0.00085 -0.00544 0.00000 0.07123 0.07158 0.07243 D6 -1.19710 -0.00882 0.00000 -0.00208 -0.00213 -1.19923 D7 -0.00046 -0.00821 0.00000 0.00993 0.00998 0.00952 D8 3.14081 0.00304 0.00000 0.01476 0.01513 -3.12724 D9 -0.06344 0.00184 0.00000 0.02653 0.02659 -0.03685 D10 -3.12107 0.00174 0.00000 -0.06115 -0.05963 3.10248 D11 1.68413 0.01813 0.00000 0.04464 0.04385 1.72797 D12 3.12478 -0.00248 0.00000 -0.08277 -0.08292 3.04185 D13 0.06715 -0.00258 0.00000 -0.17045 -0.16914 -0.10200 D14 -1.41084 0.01382 0.00000 -0.06466 -0.06566 -1.47650 D15 -1.83282 -0.01288 0.00000 0.00728 0.00735 -1.82546 D16 1.39274 -0.01298 0.00000 -0.08040 -0.07887 1.31387 D17 -0.08525 0.00341 0.00000 0.02539 0.02462 -0.06064 D18 -2.97267 -0.00282 0.00000 0.00232 0.00166 -2.97101 D19 1.25163 -0.00091 0.00000 -0.00433 -0.00440 1.24723 D20 -0.77066 -0.00173 0.00000 -0.01044 -0.00990 -0.78056 D21 -1.00734 -0.00072 0.00000 -0.00727 -0.00821 -1.01555 D22 -3.06623 0.00119 0.00000 -0.01392 -0.01427 -3.08050 D23 1.19467 0.00037 0.00000 -0.02003 -0.01977 1.17490 D24 1.17252 -0.00875 0.00000 0.00132 0.00098 1.17349 D25 -0.88637 -0.00684 0.00000 -0.00533 -0.00508 -0.89145 D26 -2.90866 -0.00766 0.00000 -0.01144 -0.01058 -2.91924 D27 0.06388 -0.00715 0.00000 -0.02040 -0.02058 0.04330 D28 -3.11842 0.00790 0.00000 -0.02308 -0.02358 3.14118 D29 3.13112 -0.00835 0.00000 0.05401 0.05586 -3.09620 D30 -0.05118 0.00671 0.00000 0.05133 0.05286 0.00168 D31 -2.01356 0.00753 0.00000 0.02379 0.02335 -1.99021 D32 1.08732 0.02258 0.00000 0.02111 0.02035 1.10767 D33 1.14881 -0.00098 0.00000 -0.02024 -0.01944 1.12937 D34 -3.09492 -0.00458 0.00000 -0.02437 -0.02368 -3.11859 D35 -1.06314 -0.00305 0.00000 -0.03171 -0.03115 -1.09429 D36 3.03474 0.01134 0.00000 0.00581 0.00586 3.04060 D37 -1.20898 0.00774 0.00000 0.00168 0.00162 -1.20736 D38 0.82279 0.00927 0.00000 -0.00565 -0.00585 0.81694 D39 -1.06987 0.01068 0.00000 0.02456 0.02418 -1.04569 D40 0.96959 0.00708 0.00000 0.02043 0.01994 0.98953 D41 3.00137 0.00862 0.00000 0.01310 0.01246 3.01383 D42 -0.03734 0.00948 0.00000 0.00563 0.00567 -0.03167 D43 -3.14129 -0.00467 0.00000 0.00731 0.00760 -3.13369 D44 1.28117 0.00434 0.00000 0.01391 0.01371 1.29488 D45 -1.86038 0.00578 0.00000 0.03936 0.03920 -1.82118 D46 3.14153 -0.00123 0.00000 -0.00739 -0.00736 3.13417 D47 -0.00003 0.00020 0.00000 0.01806 0.01814 0.01811 D48 -0.00001 -0.00836 0.00000 -0.05231 -0.05243 -0.05244 D49 -3.14156 -0.00693 0.00000 -0.02686 -0.02693 3.11469 D50 -1.22675 -0.01056 0.00000 0.00788 0.00797 -1.21878 D51 0.92981 -0.01713 0.00000 -0.00982 -0.00972 0.92010 D52 2.89991 -0.01126 0.00000 -0.00554 -0.00550 2.89441 D53 -0.00033 0.00677 0.00000 0.07121 0.07143 0.07110 D54 2.15624 0.00020 0.00000 0.05351 0.05375 2.20999 D55 -2.15685 0.00607 0.00000 0.05779 0.05796 -2.09889 D56 3.14132 -0.00011 0.00000 0.02790 0.02796 -3.11390 D57 -0.98530 -0.00668 0.00000 0.01020 0.01028 -0.97502 D58 0.98480 -0.00080 0.00000 0.01448 0.01449 0.99929 D59 0.06662 -0.00048 0.00000 -0.00161 -0.00155 0.06507 D60 -3.14144 0.00042 0.00000 0.00399 0.00411 -3.13732 D61 -3.07501 -0.00188 0.00000 -0.02656 -0.02666 -3.10168 D62 0.00012 -0.00099 0.00000 -0.02096 -0.02100 -0.02088 D63 -1.29801 -0.00799 0.00000 0.01625 0.01630 -1.28171 D64 3.14024 -0.00089 0.00000 0.00467 0.00480 -3.13815 D65 -0.12757 0.00861 0.00000 0.02781 0.02787 -0.09970 D66 1.91065 -0.00878 0.00000 0.01048 0.01047 1.92112 D67 0.06572 -0.00168 0.00000 -0.00111 -0.00102 0.06469 D68 3.08109 0.00782 0.00000 0.02204 0.02205 3.10314 D69 -2.95594 0.01395 0.00000 0.02011 0.02009 -2.93585 D70 -0.99865 0.02131 0.00000 0.03111 0.03114 -0.96751 D71 1.19854 0.01302 0.00000 0.02383 0.02380 1.22234 D72 2.24900 -0.00825 0.00000 -0.00825 -0.00826 2.24073 D73 -2.07690 -0.00089 0.00000 0.00275 0.00278 -2.07411 D74 0.12029 -0.00918 0.00000 -0.00453 -0.00455 0.11574 D75 -1.01430 0.00018 0.00000 0.01354 0.01355 -1.00075 D76 0.94299 0.00754 0.00000 0.02454 0.02460 0.96759 D77 3.14017 -0.00075 0.00000 0.01726 0.01726 -3.12575 D78 -0.05586 0.00232 0.00000 -0.04015 -0.03998 -0.09584 D79 -2.19842 0.01665 0.00000 -0.01013 -0.00992 -2.20834 D80 2.08669 0.00781 0.00000 -0.02641 -0.02628 2.06042 D81 -2.14205 -0.00697 0.00000 -0.04356 -0.04351 -2.18556 D82 1.99857 0.00737 0.00000 -0.01353 -0.01345 1.98512 D83 0.00050 -0.00147 0.00000 -0.02981 -0.02981 -0.02931 D84 2.14307 -0.01695 0.00000 -0.05106 -0.05105 2.09201 D85 0.00050 -0.00261 0.00000 -0.02103 -0.02099 -0.02049 D86 -1.99757 -0.01145 0.00000 -0.03731 -0.03735 -2.03492 Item Value Threshold Converged? Maximum Force 0.084992 0.000450 NO RMS Force 0.015998 0.000300 NO Maximum Displacement 0.118117 0.001800 NO RMS Displacement 0.028092 0.001200 NO Predicted change in Energy=-4.713866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010090 -0.014738 -0.016349 2 6 0 -0.011131 -0.001298 1.481421 3 6 0 1.264709 -0.046558 1.925463 4 6 0 2.139560 -0.144699 0.698926 5 1 0 -0.917519 -0.014407 2.062185 6 1 0 1.645923 -0.019737 2.935723 7 8 0 1.313817 -0.094637 -0.432910 8 8 0 -0.931615 0.026579 -0.781721 9 8 0 3.333671 -0.208759 0.610793 10 6 0 -0.659793 1.961625 1.665698 11 6 0 -0.328053 1.684173 2.944413 12 6 0 1.060369 1.605058 3.354780 13 6 0 2.083720 1.878584 2.494083 14 1 0 -1.706853 2.010685 1.371963 15 1 0 -1.103241 1.492009 3.682439 16 1 0 1.284219 1.375037 4.394031 17 1 0 3.118688 1.809173 2.824782 18 6 0 1.841684 2.158706 1.021328 19 1 0 2.363410 3.102814 0.805378 20 1 0 2.356482 1.403450 0.408665 21 6 0 0.352521 2.273571 0.585514 22 1 0 0.153607 1.588788 -0.251550 23 1 0 0.148327 3.277868 0.188773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497831 0.000000 3 C 2.323092 1.351661 0.000000 4 C 2.269252 2.293106 1.509764 0.000000 5 H 2.267980 1.076568 2.186743 3.349804 0.000000 6 H 3.384839 2.204804 1.080125 2.294026 2.708197 7 O 1.390192 2.329992 2.359374 1.401932 3.348253 8 O 1.198628 2.443334 3.486836 3.413762 2.844236 9 O 3.407592 3.462474 2.456678 1.199071 4.496324 10 C 2.675333 2.075521 2.793562 3.634230 2.031829 11 C 3.428339 2.254240 2.563314 3.804747 2.002741 12 C 3.890261 2.690347 2.193750 3.358550 2.864526 13 C 3.777694 2.991294 2.168013 2.705435 3.574547 14 H 2.984753 2.633539 3.656335 4.460218 2.280450 15 H 4.140809 2.875265 3.325859 4.700629 2.220136 16 H 4.801891 3.472106 2.848709 4.085952 3.495098 17 H 4.603034 3.857225 2.773040 3.048863 4.494215 18 C 3.038042 2.882746 2.452254 2.344855 3.663196 19 H 4.003482 3.966231 3.518562 3.256959 4.696927 20 H 2.791514 2.954608 2.365411 1.589991 3.932369 21 C 2.393759 2.471825 2.830291 3.009053 3.004730 22 H 1.628929 2.357690 2.940797 2.802212 3.011796 23 H 3.302790 3.528356 3.913337 3.992397 3.935070 6 7 8 9 10 6 H 0.000000 7 O 3.385793 0.000000 8 O 4.523852 2.275593 0.000000 9 O 2.879153 2.276434 4.493010 0.000000 10 C 3.294706 3.539421 3.131796 4.665956 0.000000 11 C 2.607675 4.155263 4.122617 4.736791 1.349868 12 C 1.777200 4.159302 4.854918 3.998411 2.437027 13 C 1.997582 3.612982 4.822142 3.076712 2.867052 14 H 4.220079 4.100535 3.029194 5.559873 1.088586 15 H 3.225036 5.029484 4.701665 5.658074 2.117647 16 H 2.050094 5.045808 5.789357 4.584926 3.401040 17 H 2.350800 4.182656 5.708717 3.003333 3.955204 18 C 2.906690 2.733314 3.935497 2.828330 2.590645 19 H 3.847530 3.585902 4.779047 3.456268 3.343982 20 H 2.986031 2.009891 3.758240 1.896040 3.315058 21 C 3.529254 2.751306 2.926996 3.879414 1.512907 22 H 3.869505 2.052534 1.974661 3.753347 2.115766 23 H 4.545628 3.621967 3.560760 4.741422 2.137021 11 12 13 14 15 11 C 0.000000 12 C 1.449958 0.000000 13 C 2.461146 1.364867 0.000000 14 H 2.116671 3.428355 3.955382 0.000000 15 H 1.087440 2.191198 3.423207 2.443700 0.000000 16 H 2.190063 1.087686 2.121924 4.299238 2.493994 17 H 3.451081 2.135237 1.088732 5.043524 4.319821 18 C 2.937890 2.522297 1.518571 3.568889 4.024746 19 H 3.719137 3.231198 2.104446 4.252152 4.784332 20 H 3.703451 3.224926 2.156182 4.219877 4.763939 21 C 2.524871 2.935437 2.606857 2.220052 3.510131 22 H 3.233461 3.718615 3.368652 2.505015 4.131017 23 H 3.218750 3.695093 3.319367 2.539169 4.118423 16 17 18 19 20 16 H 0.000000 17 H 2.452814 0.000000 18 C 3.507140 2.237266 0.000000 19 H 4.126535 2.514348 1.100078 0.000000 20 H 4.127190 2.565773 1.100357 1.745070 0.000000 21 C 4.022465 3.589104 1.555871 2.186243 2.191859 22 H 4.785958 4.278328 2.189664 2.879687 2.307139 23 H 4.753442 4.234224 2.193885 2.305957 2.904780 21 22 23 21 C 0.000000 22 H 1.099623 0.000000 23 H 1.098960 1.745539 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 -1.452920 -0.901408 -0.299895 2 6 0 -0.176834 -0.712031 -1.060972 3 6 0 0.136698 0.602634 -1.079465 4 6 0 -0.980997 1.317446 -0.358917 5 1 0 0.335706 -1.524121 -1.547603 6 1 0 0.995276 1.102163 -1.503710 7 8 0 -1.888328 0.354999 0.105689 8 8 0 -2.051514 -1.909381 -0.050128 9 8 0 -1.125824 2.486422 -0.134665 10 6 0 1.040062 -1.617158 0.355961 11 6 0 1.966192 -1.086256 -0.470217 12 6 0 2.229828 0.339513 -0.477705 13 6 0 1.614704 1.191467 0.393306 14 1 0 0.848954 -2.688778 0.344645 15 1 0 2.513021 -1.722800 -1.161820 16 1 0 2.981508 0.726797 -1.161845 17 1 0 1.826700 2.259017 0.366231 18 6 0 0.522879 0.723190 1.339188 19 1 0 0.824864 1.066122 2.339875 20 1 0 -0.412356 1.261881 1.124872 21 6 0 0.259699 -0.809950 1.370030 22 1 0 -0.806647 -1.010343 1.191370 23 1 0 0.462436 -1.210935 2.372936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388657 1.0909571 0.7639784 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 860.0411864484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985144. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.478945821 A.U. after 14 cycles Convg = 0.7359D-08 -V/T = 2.0070 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 -0.005940781 -0.044630544 0.020946495 2 6 -0.028489229 -0.041631226 -0.022605514 3 6 0.038926032 -0.072347336 -0.025381249 4 6 -0.010229156 -0.044518436 0.027224547 5 1 0.002860450 -0.039256341 -0.014386234 6 1 -0.000507885 -0.053538960 -0.021353136 7 8 0.003231575 -0.013026020 -0.006927107 8 8 -0.007857648 -0.011190983 -0.008791939 9 8 0.011042877 -0.018684646 -0.003063613 10 6 0.006520570 0.020096878 -0.009844990 11 6 0.021264854 0.055339010 0.049352241 12 6 -0.028343443 0.076241530 0.024802342 13 6 -0.016324860 0.012574197 -0.009762686 14 1 0.000403330 -0.001828167 -0.000576029 15 1 0.000767223 -0.001333090 0.000028615 16 1 -0.000661834 -0.001589645 0.000363233 17 1 -0.000809369 -0.002517545 -0.001262742 18 6 0.004830978 0.049208899 -0.000717063 19 1 -0.001383155 0.002439768 -0.004132473 20 1 0.000200616 0.049686308 0.002434410 21 6 0.003459458 0.035088871 0.000366577 22 1 0.005978257 0.043355249 0.002182747 23 1 0.001061142 0.002062228 0.001103566 ------------------------------------------------------------------- Cartesian Forces: Max 0.076241530 RMS 0.025301792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071525023 RMS 0.013204441 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 --- -0.02205 0.00137 0.01020 0.01177 0.01317 Eigenvalues --- 0.01426 0.01769 0.01813 0.02010 0.02186 Eigenvalues --- 0.02696 0.02829 0.02900 0.03266 0.03597 Eigenvalues --- 0.03710 0.04073 0.04468 0.04605 0.04674 Eigenvalues --- 0.05048 0.05592 0.06432 0.07578 0.07908 Eigenvalues --- 0.08238 0.09317 0.09630 0.10707 0.10880 Eigenvalues --- 0.12129 0.12454 0.12541 0.13156 0.13954 Eigenvalues --- 0.15685 0.18277 0.18814 0.19753 0.22010 Eigenvalues --- 0.22318 0.24153 0.25149 0.25702 0.28348 Eigenvalues --- 0.29133 0.30977 0.32059 0.32191 0.32835 Eigenvalues --- 0.35057 0.35715 0.35753 0.35773 0.35892 Eigenvalues --- 0.37561 0.37758 0.38440 0.44855 0.48893 Eigenvalues --- 0.51925 0.92861 0.94133 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D74 1 0.41500 0.37675 -0.21516 0.20480 0.20221 D53 D30 D10 D72 D55 1 -0.19528 0.17577 -0.17067 0.16966 -0.16873 RFO step: Lambda0=7.413131439D-04 Lambda=-1.14248751D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02499922 RMS(Int)= 0.00023847 Iteration 2 RMS(Cart)= 0.00021145 RMS(Int)= 0.00015576 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83049 -0.00110 0.00000 -0.01208 -0.01205 2.81844 R2 2.62708 0.01049 0.00000 0.00499 0.00503 2.63211 R3 2.26508 0.01127 0.00000 0.00181 0.00181 2.26689 R4 3.07823 0.06151 0.00000 0.13001 0.12999 3.20822 R5 2.55427 0.01174 0.00000 0.01422 0.01456 2.56883 R6 2.03442 -0.01075 0.00000 -0.00570 -0.00570 2.02872 R7 3.92217 0.05051 0.00000 0.06767 0.06778 3.98994 R8 2.85304 -0.00293 0.00000 -0.02931 -0.02938 2.82366 R9 2.04114 -0.01305 0.00000 -0.00821 -0.00822 2.03292 R10 4.09695 0.05099 0.00000 0.06844 0.06882 4.16577 R11 2.64927 0.00759 0.00000 0.00308 0.00309 2.65235 R12 2.26592 0.01222 0.00000 0.00137 0.00137 2.26729 R13 3.00465 0.07153 0.00000 0.14210 0.14193 3.14658 R14 3.78463 0.05157 0.00000 0.11209 0.11203 3.89667 R15 3.35842 0.06638 0.00000 0.14440 0.14436 3.50278 R16 2.55088 0.01518 0.00000 0.01192 0.01178 2.56266 R17 2.05713 -0.00032 0.00000 0.00007 0.00007 2.05720 R18 2.85898 -0.00489 0.00000 0.00301 0.00291 2.86189 R19 2.74002 -0.01647 0.00000 -0.02643 -0.02666 2.71336 R20 2.05496 -0.00029 0.00000 -0.00019 -0.00019 2.05477 R21 2.57923 0.00089 0.00000 0.00094 0.00086 2.58008 R22 2.05543 0.00055 0.00000 0.00004 0.00004 2.05547 R23 2.05741 -0.00099 0.00000 -0.00020 -0.00020 2.05721 R24 2.86968 -0.00857 0.00000 -0.00464 -0.00459 2.86510 R25 2.07885 0.00225 0.00000 -0.00031 -0.00031 2.07854 R26 2.07937 0.00060 0.00000 -0.00009 -0.00017 2.07920 R27 2.94017 -0.00940 0.00000 -0.00539 -0.00552 2.93465 R28 2.07799 0.00232 0.00000 -0.00014 -0.00015 2.07784 R29 2.07673 0.00129 0.00000 -0.00073 -0.00073 2.07601 A1 1.87634 -0.00159 0.00000 -0.00123 -0.00118 1.87515 A2 2.26227 0.00328 0.00000 0.00670 0.00667 2.26894 A3 2.14457 -0.00173 0.00000 -0.00547 -0.00550 2.13907 A4 1.90450 -0.00201 0.00000 -0.00657 -0.00669 1.89781 A5 2.14113 0.00804 0.00000 0.01125 0.01109 2.15222 A6 1.66844 0.01183 0.00000 0.00988 0.00990 1.67833 A7 2.23581 -0.00624 0.00000 -0.00597 -0.00595 2.22986 A8 1.87287 -0.00417 0.00000 -0.00203 -0.00186 1.87100 A9 1.26662 -0.00234 0.00000 0.01383 0.01369 1.28031 A10 1.85693 0.00512 0.00000 0.00910 0.00915 1.86608 A11 2.26474 -0.01154 0.00000 -0.01913 -0.01903 2.24571 A12 1.99655 -0.01623 0.00000 -0.02713 -0.02703 1.96952 A13 2.16151 0.00642 0.00000 0.01005 0.00987 2.17138 A14 1.62271 0.01277 0.00000 0.01227 0.01238 1.63510 A15 1.15853 0.00337 0.00000 0.01787 0.01760 1.17613 A16 1.88837 -0.00405 0.00000 -0.00220 -0.00226 1.88611 A17 2.26562 0.00551 0.00000 0.00871 0.00874 2.27436 A18 2.12838 -0.00104 0.00000 -0.00645 -0.00642 2.12196 A19 1.89764 0.00277 0.00000 0.00120 0.00123 1.89887 A20 1.38260 0.01026 0.00000 0.02084 0.02055 1.40315 A21 1.89576 -0.00915 0.00000 -0.01871 -0.01857 1.87718 A22 1.49321 0.00424 0.00000 0.02011 0.02006 1.51327 A23 2.09584 -0.00469 0.00000 -0.00585 -0.00581 2.09003 A24 2.15830 0.00471 0.00000 0.00901 0.00864 2.16694 A25 2.02823 -0.00025 0.00000 -0.00414 -0.00410 2.02413 A26 2.11139 -0.00595 0.00000 -0.00559 -0.00570 2.10569 A27 2.09907 0.00376 0.00000 -0.00053 -0.00054 2.09853 A28 2.07245 0.00215 0.00000 0.00577 0.00576 2.07822 A29 2.12769 -0.00337 0.00000 -0.00693 -0.00695 2.12074 A30 2.07034 0.00081 0.00000 0.00630 0.00624 2.07658 A31 2.08358 0.00262 0.00000 0.00156 0.00149 2.08507 A32 1.27050 0.01398 0.00000 0.03037 0.03009 1.30059 A33 1.96294 -0.01255 0.00000 -0.02672 -0.02668 1.93626 A34 1.41944 0.00705 0.00000 0.02574 0.02569 1.44513 A35 2.10416 -0.00803 0.00000 -0.00921 -0.00912 2.09504 A36 2.12827 0.01014 0.00000 0.02129 0.02075 2.14902 A37 2.04638 -0.00139 0.00000 -0.00934 -0.00931 2.03707 A38 1.84741 0.00900 0.00000 0.01374 0.01373 1.86115 A39 1.91645 -0.01250 0.00000 -0.01762 -0.01755 1.89890 A40 2.02398 -0.00302 0.00000 -0.01054 -0.01061 2.01337 A41 1.83162 0.00591 0.00000 0.00826 0.00827 1.83990 A42 1.91302 -0.00278 0.00000 0.00308 0.00319 1.91621 A43 1.92037 0.00447 0.00000 0.00541 0.00507 1.92544 A44 2.01000 -0.00205 0.00000 -0.00517 -0.00531 2.00469 A45 1.86927 -0.00854 0.00000 -0.01016 -0.01019 1.85908 A46 1.89849 0.00503 0.00000 0.00411 0.00421 1.90269 A47 1.91813 0.00184 0.00000 -0.00009 -0.00018 1.91795 A48 1.92456 -0.00128 0.00000 0.00392 0.00399 1.92856 A49 1.83452 0.00558 0.00000 0.00829 0.00828 1.84280 D1 0.01891 0.00219 0.00000 -0.00712 -0.00709 0.01181 D2 -3.06390 0.00604 0.00000 0.01491 0.01512 -3.04878 D3 1.94763 0.00201 0.00000 -0.00684 -0.00670 1.94093 D4 -3.12795 -0.00710 0.00000 -0.00806 -0.00811 -3.13606 D5 0.07243 -0.00325 0.00000 0.01397 0.01410 0.08653 D6 -1.19923 -0.00728 0.00000 -0.00778 -0.00772 -1.20695 D7 0.00952 -0.00585 0.00000 0.00289 0.00298 0.01250 D8 -3.12724 0.00265 0.00000 0.00370 0.00386 -3.12338 D9 -0.03685 0.00188 0.00000 0.00741 0.00740 -0.02946 D10 3.10248 0.00187 0.00000 0.01348 0.01352 3.11600 D11 1.72797 0.01310 0.00000 0.01589 0.01577 1.74374 D12 3.04185 -0.00162 0.00000 -0.01541 -0.01535 3.02650 D13 -0.10200 -0.00162 0.00000 -0.00934 -0.00923 -0.11123 D14 -1.47650 0.00961 0.00000 -0.00693 -0.00697 -1.48348 D15 -1.82546 -0.00893 0.00000 -0.00029 -0.00034 -1.82581 D16 1.31387 -0.00893 0.00000 0.00578 0.00578 1.31965 D17 -0.06064 0.00230 0.00000 0.00819 0.00803 -0.05261 D18 -2.97101 -0.00229 0.00000 0.00062 0.00040 -2.97061 D19 1.24723 -0.00054 0.00000 0.00031 0.00035 1.24759 D20 -0.78056 -0.00098 0.00000 -0.00061 -0.00037 -0.78093 D21 -1.01555 -0.00097 0.00000 -0.00318 -0.00350 -1.01905 D22 -3.08050 0.00079 0.00000 -0.00350 -0.00354 -3.08404 D23 1.17490 0.00034 0.00000 -0.00442 -0.00427 1.17063 D24 1.17349 -0.00727 0.00000 -0.00698 -0.00726 1.16623 D25 -0.89145 -0.00552 0.00000 -0.00730 -0.00731 -0.89875 D26 -2.91924 -0.00596 0.00000 -0.00822 -0.00803 -2.92727 D27 0.04330 -0.00561 0.00000 -0.00581 -0.00573 0.03758 D28 3.14118 0.00556 0.00000 -0.00437 -0.00427 3.13691 D29 -3.09620 -0.00558 0.00000 -0.01138 -0.01147 -3.10767 D30 0.00168 0.00559 0.00000 -0.00994 -0.01002 -0.00834 D31 -1.99021 0.00605 0.00000 0.01679 0.01667 -1.97354 D32 1.10767 0.01722 0.00000 0.01824 0.01813 1.12579 D33 1.12937 -0.00048 0.00000 -0.00893 -0.00840 1.12097 D34 -3.11859 -0.00319 0.00000 -0.00593 -0.00590 -3.12449 D35 -1.09429 -0.00238 0.00000 -0.00696 -0.00733 -1.10162 D36 3.04060 0.00813 0.00000 0.00152 0.00187 3.04248 D37 -1.20736 0.00541 0.00000 0.00453 0.00438 -1.20299 D38 0.81694 0.00622 0.00000 0.00350 0.00295 0.81988 D39 -1.04569 0.00806 0.00000 0.00211 0.00268 -1.04301 D40 0.98953 0.00534 0.00000 0.00512 0.00518 0.99471 D41 3.01383 0.00615 0.00000 0.00409 0.00375 3.01758 D42 -0.03167 0.00709 0.00000 0.00147 0.00138 -0.03029 D43 -3.13369 -0.00323 0.00000 -0.00028 -0.00037 -3.13406 D44 1.29488 0.00338 0.00000 0.00050 0.00043 1.29531 D45 -1.82118 0.00516 0.00000 0.01677 0.01678 -1.80441 D46 3.13417 -0.00139 0.00000 -0.00948 -0.00958 3.12459 D47 0.01811 0.00039 0.00000 0.00678 0.00677 0.02488 D48 -0.05244 -0.00774 0.00000 -0.03665 -0.03669 -0.08912 D49 3.11469 -0.00597 0.00000 -0.02039 -0.02034 3.09435 D50 -1.21878 -0.00802 0.00000 -0.00448 -0.00433 -1.22312 D51 0.92010 -0.01346 0.00000 -0.01569 -0.01558 0.90452 D52 2.89441 -0.00886 0.00000 -0.00920 -0.00910 2.88531 D53 0.07110 0.00637 0.00000 0.03312 0.03312 0.10422 D54 2.20999 0.00094 0.00000 0.02191 0.02188 2.23186 D55 -2.09889 0.00554 0.00000 0.02841 0.02836 -2.07053 D56 -3.11390 0.00013 0.00000 0.00686 0.00689 -3.10701 D57 -0.97502 -0.00530 0.00000 -0.00435 -0.00435 -0.97937 D58 0.99929 -0.00070 0.00000 0.00215 0.00213 1.00142 D59 0.06507 -0.00036 0.00000 -0.00303 -0.00288 0.06218 D60 -3.13732 0.00095 0.00000 0.01475 0.01491 -3.12241 D61 -3.10168 -0.00208 0.00000 -0.01914 -0.01913 -3.12081 D62 -0.02088 -0.00078 0.00000 -0.00136 -0.00134 -0.02222 D63 -1.28171 -0.00641 0.00000 -0.00445 -0.00458 -1.28630 D64 -3.13815 -0.00025 0.00000 0.00953 0.00952 -3.12863 D65 -0.09970 0.00809 0.00000 0.04122 0.04146 -0.05824 D66 1.92112 -0.00766 0.00000 -0.02252 -0.02262 1.89851 D67 0.06469 -0.00150 0.00000 -0.00854 -0.00852 0.05617 D68 3.10314 0.00684 0.00000 0.02316 0.02342 3.12656 D69 -2.93585 0.01098 0.00000 0.01512 0.01518 -2.92067 D70 -0.96751 0.01668 0.00000 0.02359 0.02352 -0.94399 D71 1.22234 0.00972 0.00000 0.00759 0.00764 1.22998 D72 2.24073 -0.00738 0.00000 -0.03319 -0.03342 2.20731 D73 -2.07411 -0.00168 0.00000 -0.02472 -0.02508 -2.09920 D74 0.11574 -0.00864 0.00000 -0.04072 -0.04096 0.07478 D75 -1.00075 0.00029 0.00000 -0.00257 -0.00253 -1.00328 D76 0.96759 0.00599 0.00000 0.00591 0.00581 0.97339 D77 -3.12575 -0.00097 0.00000 -0.01010 -0.01007 -3.13582 D78 -0.09584 0.00215 0.00000 0.00605 0.00595 -0.08989 D79 -2.20834 0.01339 0.00000 0.02308 0.02307 -2.18528 D80 2.06042 0.00630 0.00000 0.01082 0.01079 2.07121 D81 -2.18556 -0.00542 0.00000 -0.00702 -0.00710 -2.19266 D82 1.98512 0.00582 0.00000 0.01001 0.01002 1.99514 D83 -0.02931 -0.00127 0.00000 -0.00224 -0.00226 -0.03156 D84 2.09201 -0.01348 0.00000 -0.02174 -0.02182 2.07019 D85 -0.02049 -0.00224 0.00000 -0.00471 -0.00471 -0.02520 D86 -2.03492 -0.00933 0.00000 -0.01697 -0.01698 -2.05190 Item Value Threshold Converged? Maximum Force 0.071525 0.000450 NO RMS Force 0.013204 0.000300 NO Maximum Displacement 0.093224 0.001800 NO RMS Displacement 0.025021 0.001200 NO Predicted change in Energy=-4.518389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010428 -0.049199 -0.021243 2 6 0 -0.011552 -0.029444 1.470079 3 6 0 1.273927 -0.086129 1.908493 4 6 0 2.142566 -0.186511 0.696854 5 1 0 -0.908668 -0.050737 2.059348 6 1 0 1.640620 -0.069070 2.919699 7 8 0 1.316304 -0.134882 -0.436556 8 8 0 -0.927428 -0.009744 -0.793615 9 8 0 3.336561 -0.255565 0.601350 10 6 0 -0.651616 1.972660 1.669710 11 6 0 -0.324221 1.710107 2.959239 12 6 0 1.051230 1.631309 3.363699 13 6 0 2.067979 1.886688 2.488996 14 1 0 -1.699032 2.013375 1.375844 15 1 0 -1.102736 1.517761 3.693555 16 1 0 1.283096 1.401351 4.401228 17 1 0 3.102660 1.808100 2.818191 18 6 0 1.841031 2.197231 1.022451 19 1 0 2.361841 3.143948 0.816783 20 1 0 2.359609 1.440203 0.415351 21 6 0 0.354112 2.310134 0.588893 22 1 0 0.155401 1.625126 -0.247930 23 1 0 0.141154 3.316573 0.203409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491452 0.000000 3 C 2.318364 1.359366 0.000000 4 C 2.273742 2.294073 1.494216 0.000000 5 H 2.266207 1.073550 2.188088 3.344377 0.000000 6 H 3.372757 2.198327 1.075775 2.281838 2.690616 7 O 1.392855 2.325849 2.345939 1.403564 3.344715 8 O 1.199586 2.442033 3.486142 3.417252 2.853319 9 O 3.410652 3.466364 2.447814 1.199797 4.493294 10 C 2.712629 2.111387 2.829018 3.662775 2.076543 11 C 3.475183 2.311147 2.623854 3.847153 2.062027 12 C 3.925436 2.733752 2.262036 3.406985 2.893408 13 C 3.790611 3.005696 2.204430 2.741440 3.577520 14 H 3.009559 2.651336 3.678331 4.478661 2.313528 15 H 4.177107 2.920338 3.377489 4.734633 2.273430 16 H 4.830688 3.509263 2.902828 4.120969 3.520908 17 H 4.604699 3.859053 2.785663 3.065995 4.485741 18 C 3.092514 2.930958 2.514042 2.424699 3.699914 19 H 4.065235 4.016243 3.578937 3.339824 4.737744 20 H 2.833021 2.982401 2.395385 1.665098 3.950603 21 C 2.464063 2.526623 2.886084 3.073022 3.054598 22 H 1.697719 2.391030 2.971473 2.850170 3.043729 23 H 3.376665 3.581006 3.971003 4.064571 3.985651 6 7 8 9 10 6 H 0.000000 7 O 3.372531 0.000000 8 O 4.515207 2.275409 0.000000 9 O 2.878496 2.274478 4.493101 0.000000 10 C 3.314435 3.570826 3.173951 4.691689 0.000000 11 C 2.650969 4.198421 4.172009 4.777535 1.356100 12 C 1.853592 4.199004 4.887883 4.051371 2.426068 13 C 2.047714 3.634641 4.831610 3.124381 2.841623 14 H 4.227688 4.122142 3.065115 5.577198 1.088621 15 H 3.262344 5.063675 4.743279 5.693310 2.122826 16 H 2.117756 5.075951 5.819278 4.626140 3.395688 17 H 2.381518 4.190421 5.708880 3.037731 3.929463 18 C 2.962403 2.800498 3.979095 2.903471 2.585086 19 H 3.907160 3.662613 4.833058 3.543047 3.343700 20 H 3.011081 2.072468 3.790588 1.965875 3.305208 21 C 3.570486 2.820544 2.989232 3.934206 1.514445 22 H 3.887164 2.116814 2.035458 3.791840 2.109360 23 H 4.592299 3.701767 3.633223 4.809278 2.141174 11 12 13 14 15 11 C 0.000000 12 C 1.435849 0.000000 13 C 2.444368 1.365322 0.000000 14 H 2.118778 3.414892 3.930081 0.000000 15 H 1.087337 2.182033 3.411818 2.443970 0.000000 16 H 2.181314 1.087709 2.123259 4.291925 2.491294 17 H 3.431182 2.130070 1.088627 5.017843 4.305335 18 C 2.945633 2.534856 1.516145 3.562407 4.032647 19 H 3.723030 3.239222 2.112665 4.252228 4.787859 20 H 3.707716 3.231273 2.141121 4.209945 4.768696 21 C 2.537461 2.940463 2.593654 2.218729 3.519828 22 H 3.243947 3.721076 3.349199 2.495256 4.138808 23 H 3.223648 3.695373 3.313779 2.541498 4.118750 16 17 18 19 20 16 H 0.000000 17 H 2.445867 0.000000 18 C 3.515800 2.228859 0.000000 19 H 4.128994 2.517725 1.099917 0.000000 20 H 4.128875 2.541872 1.100265 1.750400 0.000000 21 C 4.027754 3.574398 1.552949 2.185899 2.192924 22 H 4.789200 4.256866 2.186897 2.882501 2.309257 23 H 4.753293 4.228840 2.193932 2.310298 2.913284 21 22 23 21 C 0.000000 22 H 1.099543 0.000000 23 H 1.098575 1.750687 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 -1.434552 -0.961665 -0.290595 2 6 0 -0.190145 -0.710965 -1.073558 3 6 0 0.051835 0.626556 -1.092480 4 6 0 -1.066297 1.281314 -0.348334 5 1 0 0.347376 -1.483671 -1.589800 6 1 0 0.872234 1.154882 -1.545370 7 8 0 -1.917631 0.274326 0.132497 8 8 0 -1.987824 -1.994067 -0.031672 9 8 0 -1.266433 2.440052 -0.110037 10 6 0 1.136300 -1.565669 0.329289 11 6 0 2.033582 -0.991406 -0.509826 12 6 0 2.228916 0.431094 -0.510312 13 6 0 1.577672 1.241093 0.375061 14 1 0 0.988475 -2.643962 0.306283 15 1 0 2.587410 -1.601022 -1.219716 16 1 0 2.942594 0.864791 -1.207220 17 1 0 1.734463 2.317965 0.345510 18 6 0 0.553825 0.728398 1.368829 19 1 0 0.875911 1.077173 2.361015 20 1 0 -0.406505 1.230948 1.179634 21 6 0 0.361168 -0.812407 1.390096 22 1 0 -0.699320 -1.058962 1.236564 23 1 0 0.618648 -1.218696 2.377770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303343 1.0608743 0.7536148 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 854.3659803647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985144. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.524739559 A.U. after 14 cycles Convg = 0.4143D-08 -V/T = 2.0073 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 -0.004490160 -0.038808137 0.015495818 2 6 -0.018447795 -0.033484425 -0.016483116 3 6 0.025662789 -0.057936103 -0.019980733 4 6 -0.007804496 -0.037582609 0.019726112 5 1 0.000501281 -0.034105256 -0.011917768 6 1 0.001434178 -0.045513184 -0.016306466 7 8 0.001835025 -0.008779258 -0.005332064 8 8 -0.005258749 -0.008199630 -0.006063327 9 8 0.007893852 -0.013614918 -0.002232771 10 6 0.005348750 0.016191011 -0.006134789 11 6 0.013493781 0.047983002 0.035888409 12 6 -0.019172106 0.065297964 0.021122926 13 6 -0.011876190 0.008720247 -0.007278064 14 1 0.000314677 -0.001682837 -0.000612640 15 1 0.000344501 -0.001420803 -0.000225234 16 1 -0.000305427 -0.001657142 0.000100709 17 1 -0.000443502 -0.002133375 -0.000998215 18 6 0.004903116 0.038283901 0.000083550 19 1 -0.001109893 0.001547704 -0.002797438 20 1 0.000314163 0.042034363 0.001636436 21 6 0.001272886 0.025791442 -0.000051771 22 1 0.004991017 0.037561105 0.001058906 23 1 0.000598302 0.001506937 0.001301531 ------------------------------------------------------------------- Cartesian Forces: Max 0.065297964 RMS 0.020414502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057601118 RMS 0.010497914 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 --- -0.02039 0.00123 0.01021 0.01176 0.01315 Eigenvalues --- 0.01425 0.01767 0.01809 0.02008 0.02177 Eigenvalues --- 0.02682 0.02864 0.02888 0.03240 0.03598 Eigenvalues --- 0.03714 0.04095 0.04358 0.04598 0.04682 Eigenvalues --- 0.05083 0.05590 0.06414 0.07274 0.07891 Eigenvalues --- 0.08237 0.09308 0.09552 0.10574 0.10768 Eigenvalues --- 0.12124 0.12270 0.12531 0.13129 0.13943 Eigenvalues --- 0.15186 0.18274 0.18783 0.19672 0.21935 Eigenvalues --- 0.22312 0.24059 0.25122 0.25672 0.28309 Eigenvalues --- 0.29122 0.30932 0.32051 0.32134 0.32753 Eigenvalues --- 0.35055 0.35714 0.35753 0.35772 0.35892 Eigenvalues --- 0.37521 0.37744 0.38150 0.44831 0.48844 Eigenvalues --- 0.51884 0.92834 0.93987 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D74 1 0.43055 0.38500 -0.21201 0.20239 0.19986 D53 D30 D10 D72 D55 1 -0.19236 0.17965 -0.17495 0.16711 -0.16544 RFO step: Lambda0=3.427982052D-03 Lambda=-9.12808833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02493596 RMS(Int)= 0.00033121 Iteration 2 RMS(Cart)= 0.00028138 RMS(Int)= 0.00022556 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81844 -0.00089 0.00000 -0.01141 -0.01138 2.80705 R2 2.63211 0.00712 0.00000 0.00388 0.00387 2.63598 R3 2.26689 0.00765 0.00000 0.00144 0.00144 2.26833 R4 3.20822 0.05049 0.00000 0.13427 0.13418 3.34240 R5 2.56883 0.00757 0.00000 0.01700 0.01702 2.58585 R6 2.02872 -0.00689 0.00000 -0.00316 -0.00316 2.02556 R7 3.98994 0.04178 0.00000 0.03326 0.03335 4.02329 R8 2.82366 -0.00184 0.00000 -0.01372 -0.01376 2.80990 R9 2.03292 -0.00841 0.00000 -0.00595 -0.00597 2.02695 R10 4.16577 0.04247 0.00000 0.02426 0.02466 4.19043 R11 2.65235 0.00555 0.00000 0.00179 0.00174 2.65410 R12 2.26729 0.00882 0.00000 0.00113 0.00113 2.26842 R13 3.14658 0.05760 0.00000 0.13956 0.13934 3.28591 R14 3.89667 0.04254 0.00000 0.11704 0.11696 4.01363 R15 3.50278 0.05450 0.00000 0.15695 0.15675 3.65953 R16 2.56266 0.00923 0.00000 0.01407 0.01403 2.57669 R17 2.05720 -0.00020 0.00000 0.00017 0.00017 2.05737 R18 2.86189 -0.00358 0.00000 0.00242 0.00240 2.86429 R19 2.71336 -0.00952 0.00000 -0.02589 -0.02588 2.68748 R20 2.05477 -0.00014 0.00000 -0.00028 -0.00028 2.05449 R21 2.58008 -0.00014 0.00000 0.00718 0.00729 2.58738 R22 2.05547 0.00038 0.00000 -0.00026 -0.00026 2.05521 R23 2.05721 -0.00057 0.00000 0.00014 0.00014 2.05735 R24 2.86510 -0.00597 0.00000 -0.00256 -0.00241 2.86269 R25 2.07854 0.00133 0.00000 -0.00083 -0.00083 2.07771 R26 2.07920 0.00013 0.00000 -0.00127 -0.00139 2.07781 R27 2.93465 -0.00613 0.00000 -0.00447 -0.00445 2.93020 R28 2.07784 0.00167 0.00000 -0.00034 -0.00039 2.07745 R29 2.07601 0.00081 0.00000 -0.00063 -0.00063 2.07538 A1 1.87515 -0.00073 0.00000 0.00076 0.00081 1.87597 A2 2.26894 0.00221 0.00000 0.00537 0.00534 2.27428 A3 2.13907 -0.00151 0.00000 -0.00611 -0.00614 2.13293 A4 1.89781 -0.00153 0.00000 -0.00423 -0.00433 1.89348 A5 2.15222 0.00578 0.00000 0.00990 0.00951 2.16173 A6 1.67833 0.00813 0.00000 0.01232 0.01240 1.69073 A7 2.22986 -0.00450 0.00000 -0.00862 -0.00879 2.22108 A8 1.87100 -0.00275 0.00000 0.00022 0.00019 1.87119 A9 1.28031 -0.00124 0.00000 0.02109 0.02107 1.30138 A10 1.86608 0.00380 0.00000 0.00379 0.00384 1.86992 A11 2.24571 -0.00845 0.00000 -0.01530 -0.01519 2.23052 A12 1.96952 -0.01199 0.00000 -0.02204 -0.02215 1.94737 A13 2.17138 0.00465 0.00000 0.01141 0.01087 2.18225 A14 1.63510 0.00900 0.00000 0.01444 0.01460 1.64969 A15 1.17613 0.00264 0.00000 0.03001 0.02997 1.20610 A16 1.88611 -0.00299 0.00000 -0.00234 -0.00236 1.88375 A17 2.27436 0.00397 0.00000 0.00680 0.00680 2.28116 A18 2.12196 -0.00069 0.00000 -0.00453 -0.00451 2.11745 A19 1.89887 0.00162 0.00000 0.00210 0.00207 1.90094 A20 1.40315 0.00763 0.00000 0.02894 0.02863 1.43178 A21 1.87718 -0.00689 0.00000 -0.02012 -0.02013 1.85706 A22 1.51327 0.00360 0.00000 0.02539 0.02541 1.53868 A23 2.09003 -0.00346 0.00000 -0.00702 -0.00689 2.08314 A24 2.16694 0.00343 0.00000 0.01025 0.00933 2.17627 A25 2.02413 -0.00027 0.00000 -0.00565 -0.00556 2.01858 A26 2.10569 -0.00419 0.00000 -0.00712 -0.00738 2.09831 A27 2.09853 0.00239 0.00000 -0.00189 -0.00194 2.09659 A28 2.07822 0.00173 0.00000 0.00797 0.00793 2.08615 A29 2.12074 -0.00275 0.00000 -0.00781 -0.00798 2.11276 A30 2.07658 0.00093 0.00000 0.00940 0.00926 2.08585 A31 2.08507 0.00187 0.00000 -0.00041 -0.00054 2.08452 A32 1.30059 0.01054 0.00000 0.03834 0.03809 1.33867 A33 1.93626 -0.00951 0.00000 -0.03220 -0.03236 1.90391 A34 1.44513 0.00571 0.00000 0.03307 0.03311 1.47824 A35 2.09504 -0.00566 0.00000 -0.00854 -0.00830 2.08674 A36 2.14902 0.00725 0.00000 0.02037 0.01908 2.16810 A37 2.03707 -0.00117 0.00000 -0.00912 -0.00896 2.02811 A38 1.86115 0.00641 0.00000 0.01342 0.01343 1.87457 A39 1.89890 -0.00906 0.00000 -0.01882 -0.01870 1.88019 A40 2.01337 -0.00219 0.00000 -0.00984 -0.01004 2.00332 A41 1.83990 0.00439 0.00000 0.00724 0.00723 1.84713 A42 1.91621 -0.00143 0.00000 0.00692 0.00700 1.92321 A43 1.92544 0.00257 0.00000 0.00287 0.00258 1.92802 A44 2.00469 -0.00158 0.00000 -0.00662 -0.00687 1.99782 A45 1.85908 -0.00592 0.00000 -0.01004 -0.01005 1.84904 A46 1.90269 0.00330 0.00000 0.00493 0.00507 1.90777 A47 1.91795 0.00088 0.00000 -0.00134 -0.00136 1.91659 A48 1.92856 -0.00043 0.00000 0.00598 0.00603 1.93458 A49 1.84280 0.00408 0.00000 0.00776 0.00773 1.85052 D1 0.01181 0.00121 0.00000 -0.01034 -0.01031 0.00150 D2 -3.04878 0.00452 0.00000 0.02642 0.02671 -3.02207 D3 1.94093 0.00113 0.00000 -0.00617 -0.00619 1.93473 D4 -3.13606 -0.00532 0.00000 -0.00598 -0.00601 3.14112 D5 0.08653 -0.00201 0.00000 0.03077 0.03102 0.11755 D6 -1.20695 -0.00539 0.00000 -0.00182 -0.00189 -1.20883 D7 0.01250 -0.00389 0.00000 0.00852 0.00861 0.02111 D8 -3.12338 0.00203 0.00000 0.00452 0.00468 -3.11870 D9 -0.02946 0.00166 0.00000 0.00747 0.00744 -0.02202 D10 3.11600 0.00158 0.00000 0.03631 0.03617 -3.13102 D11 1.74374 0.00917 0.00000 0.01727 0.01726 1.76100 D12 3.02650 -0.00121 0.00000 -0.03027 -0.03010 2.99640 D13 -0.11123 -0.00129 0.00000 -0.00142 -0.00137 -0.11259 D14 -1.48348 0.00629 0.00000 -0.02046 -0.02028 -1.50376 D15 -1.82581 -0.00575 0.00000 -0.00484 -0.00490 -1.83071 D16 1.31965 -0.00583 0.00000 0.02401 0.02384 1.34348 D17 -0.05261 0.00176 0.00000 0.00497 0.00492 -0.04769 D18 -2.97061 -0.00179 0.00000 -0.00207 -0.00231 -2.97292 D19 1.24759 -0.00035 0.00000 -0.00291 -0.00286 1.24472 D20 -0.78093 -0.00060 0.00000 -0.00334 -0.00309 -0.78402 D21 -1.01905 -0.00103 0.00000 -0.00192 -0.00222 -1.02127 D22 -3.08404 0.00041 0.00000 -0.00276 -0.00278 -3.08681 D23 1.17063 0.00015 0.00000 -0.00320 -0.00301 1.16763 D24 1.16623 -0.00558 0.00000 -0.00752 -0.00780 1.15844 D25 -0.89875 -0.00415 0.00000 -0.00836 -0.00836 -0.90711 D26 -2.92727 -0.00440 0.00000 -0.00880 -0.00859 -2.93586 D27 0.03758 -0.00414 0.00000 -0.00242 -0.00234 0.03524 D28 3.13691 0.00391 0.00000 -0.00445 -0.00435 3.13257 D29 -3.10767 -0.00410 0.00000 -0.02980 -0.03014 -3.13781 D30 -0.00834 0.00395 0.00000 -0.03183 -0.03215 -0.04048 D31 -1.97354 0.00455 0.00000 0.01499 0.01509 -1.95845 D32 1.12579 0.01259 0.00000 0.01296 0.01308 1.13888 D33 1.12097 -0.00024 0.00000 -0.00827 -0.00768 1.11329 D34 -3.12449 -0.00218 0.00000 -0.00262 -0.00263 -3.12712 D35 -1.10162 -0.00179 0.00000 -0.00181 -0.00232 -1.10394 D36 3.04248 0.00555 0.00000 -0.00217 -0.00174 3.04073 D37 -1.20299 0.00360 0.00000 0.00349 0.00331 -1.19967 D38 0.81988 0.00399 0.00000 0.00429 0.00362 0.82350 D39 -1.04301 0.00589 0.00000 -0.00298 -0.00227 -1.04528 D40 0.99471 0.00395 0.00000 0.00268 0.00278 0.99749 D41 3.01758 0.00434 0.00000 0.00348 0.00309 3.02067 D42 -0.03029 0.00497 0.00000 -0.00415 -0.00423 -0.03452 D43 -3.13406 -0.00238 0.00000 -0.00266 -0.00277 -3.13683 D44 1.29531 0.00221 0.00000 -0.00949 -0.00925 1.28606 D45 -1.80441 0.00419 0.00000 0.01917 0.01935 -1.78505 D46 3.12459 -0.00148 0.00000 -0.01669 -0.01668 3.10791 D47 0.02488 0.00050 0.00000 0.01196 0.01192 0.03680 D48 -0.08912 -0.00676 0.00000 -0.05892 -0.05891 -0.14803 D49 3.09435 -0.00478 0.00000 -0.03027 -0.03030 3.06405 D50 -1.22312 -0.00557 0.00000 0.00241 0.00234 -1.22078 D51 0.90452 -0.00978 0.00000 -0.01085 -0.01086 0.89366 D52 2.88531 -0.00647 0.00000 -0.00458 -0.00462 2.88069 D53 0.10422 0.00560 0.00000 0.05377 0.05376 0.15799 D54 2.23186 0.00139 0.00000 0.04051 0.04056 2.27242 D55 -2.07053 0.00470 0.00000 0.04678 0.04680 -2.02373 D56 -3.10701 0.00038 0.00000 0.01290 0.01286 -3.09415 D57 -0.97937 -0.00383 0.00000 -0.00035 -0.00034 -0.97971 D58 1.00142 -0.00053 0.00000 0.00591 0.00590 1.00731 D59 0.06218 -0.00029 0.00000 -0.00392 -0.00374 0.05844 D60 -3.12241 0.00140 0.00000 0.02819 0.02836 -3.09405 D61 -3.12081 -0.00223 0.00000 -0.03247 -0.03241 3.12997 D62 -0.02222 -0.00054 0.00000 -0.00036 -0.00030 -0.02252 D63 -1.28630 -0.00456 0.00000 0.00334 0.00291 -1.28338 D64 -3.12863 0.00026 0.00000 0.01962 0.01950 -3.10913 D65 -0.05824 0.00741 0.00000 0.06613 0.06639 0.00816 D66 1.89851 -0.00624 0.00000 -0.02915 -0.02941 1.86910 D67 0.05617 -0.00142 0.00000 -0.01287 -0.01282 0.04335 D68 3.12656 0.00573 0.00000 0.03363 0.03408 -3.12255 D69 -2.92067 0.00830 0.00000 0.01324 0.01347 -2.90720 D70 -0.94399 0.01231 0.00000 0.01944 0.01953 -0.92446 D71 1.22998 0.00677 0.00000 0.00073 0.00103 1.23101 D72 2.20731 -0.00636 0.00000 -0.05212 -0.05249 2.15482 D73 -2.09920 -0.00235 0.00000 -0.04593 -0.04643 -2.14563 D74 0.07478 -0.00789 0.00000 -0.06464 -0.06493 0.00984 D75 -1.00328 0.00038 0.00000 -0.00709 -0.00705 -1.01033 D76 0.97339 0.00439 0.00000 -0.00089 -0.00099 0.97240 D77 -3.13582 -0.00115 0.00000 -0.01960 -0.01949 3.12787 D78 -0.08989 0.00183 0.00000 0.00757 0.00743 -0.08246 D79 -2.18528 0.00994 0.00000 0.02614 0.02603 -2.15925 D80 2.07121 0.00469 0.00000 0.01397 0.01384 2.08505 D81 -2.19266 -0.00394 0.00000 -0.00840 -0.00843 -2.20108 D82 1.99514 0.00417 0.00000 0.01017 0.01017 2.00531 D83 -0.03156 -0.00107 0.00000 -0.00200 -0.00201 -0.03357 D84 2.07019 -0.00992 0.00000 -0.02288 -0.02291 2.04728 D85 -0.02520 -0.00180 0.00000 -0.00432 -0.00431 -0.02951 D86 -2.05190 -0.00705 0.00000 -0.01648 -0.01650 -2.06840 Item Value Threshold Converged? Maximum Force 0.057601 0.000450 NO RMS Force 0.010498 0.000300 NO Maximum Displacement 0.097514 0.001800 NO RMS Displacement 0.024952 0.001200 NO Predicted change in Energy=-3.514661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009998 -0.081593 -0.023304 2 6 0 -0.010471 -0.047621 1.461735 3 6 0 1.284889 -0.114016 1.897708 4 6 0 2.147972 -0.223807 0.691884 5 1 0 -0.899215 -0.086584 2.059681 6 1 0 1.638149 -0.120672 2.910459 7 8 0 1.318163 -0.171408 -0.440042 8 8 0 -0.923565 -0.045954 -0.801096 9 8 0 3.341480 -0.298903 0.587709 10 6 0 -0.642419 1.974760 1.670067 11 6 0 -0.322815 1.741308 2.974888 12 6 0 1.039554 1.661481 3.375006 13 6 0 2.052416 1.883027 2.480753 14 1 0 -1.689663 2.001682 1.373673 15 1 0 -1.107191 1.550050 3.703007 16 1 0 1.281298 1.430708 4.409950 17 1 0 3.086860 1.785800 2.805938 18 6 0 1.839879 2.234926 1.022733 19 1 0 2.362234 3.183786 0.833894 20 1 0 2.360963 1.479846 0.416689 21 6 0 0.354833 2.346321 0.590794 22 1 0 0.158898 1.664518 -0.249025 23 1 0 0.130161 3.355631 0.220724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485428 0.000000 3 C 2.316910 1.368371 0.000000 4 C 2.277839 2.298388 1.486935 0.000000 5 H 2.264853 1.071878 2.190273 3.342909 0.000000 6 H 3.365246 2.195925 1.072615 2.278734 2.676416 7 O 1.394901 2.323219 2.338691 1.404488 3.342540 8 O 1.200348 2.440113 3.487900 3.419790 2.861169 9 O 3.413644 3.473132 2.445373 1.200398 4.493915 10 C 2.737892 2.129035 2.851197 3.684674 2.113501 11 C 3.522780 2.363781 2.680906 3.895969 2.123919 12 C 3.960855 2.772037 2.322711 3.461509 2.923121 13 C 3.792570 3.003549 2.217481 2.765490 3.573345 14 H 3.018750 2.650865 3.687648 4.488326 2.335866 15 H 4.213251 2.962878 3.427866 4.775930 2.328594 16 H 4.858831 3.542047 2.949160 4.160836 3.546911 17 H 4.591547 3.842106 2.771513 3.064190 4.466712 18 C 3.143644 2.970949 2.567318 2.499950 3.737286 19 H 4.126134 4.057821 3.628757 3.417275 4.778591 20 H 2.872828 3.008152 2.427293 1.738831 3.972643 21 C 2.530807 2.573508 2.937054 3.135462 3.106331 22 H 1.768723 2.426274 3.006576 2.899569 3.084815 23 H 3.448725 3.625191 4.022949 4.135931 4.036115 6 7 8 9 10 6 H 0.000000 7 O 3.366129 0.000000 8 O 4.510389 2.274080 0.000000 9 O 2.885874 2.272959 4.492591 0.000000 10 C 3.336226 3.592002 3.204525 4.713014 0.000000 11 C 2.704903 4.244177 4.220577 4.825779 1.363527 12 C 1.936540 4.241661 4.920264 4.112297 2.415366 13 C 2.090711 3.645665 4.831974 3.163245 2.815628 14 H 4.235615 4.130241 3.083722 5.587739 1.088712 15 H 3.310035 5.100060 4.782039 5.737105 2.128200 16 H 2.186914 5.107892 5.847817 4.673909 3.391702 17 H 2.396732 4.182743 5.696449 3.054727 3.903004 18 C 3.025400 2.863973 4.020621 2.977304 2.578474 19 H 3.969366 3.737690 4.888855 3.626107 3.344977 20 H 3.050083 2.132618 3.820889 2.038286 3.291839 21 C 3.621298 2.886102 3.048711 3.989646 1.515717 22 H 3.918855 2.179680 2.098148 3.831968 2.102682 23 H 4.646868 3.779942 3.704759 4.878818 2.145758 11 12 13 14 15 11 C 0.000000 12 C 1.422152 0.000000 13 C 2.430222 1.369182 0.000000 14 H 2.121310 3.401425 3.904210 0.000000 15 H 1.087189 2.174515 3.404099 2.443163 0.000000 16 H 2.174639 1.087569 2.126268 4.286211 2.493770 17 H 3.414149 2.128557 1.088703 4.991309 4.295390 18 C 2.954964 2.550009 1.514869 3.554606 4.042046 19 H 3.724794 3.244094 2.121345 4.255185 4.789343 20 H 3.716909 3.245112 2.125587 4.194723 4.778379 21 C 2.551304 2.947827 2.582319 2.216221 3.529508 22 H 3.260607 3.729499 3.329391 2.482741 4.151462 23 H 3.224383 3.694135 3.312304 2.544451 4.113083 16 17 18 19 20 16 H 0.000000 17 H 2.441106 0.000000 18 C 3.525907 2.221823 0.000000 19 H 4.126728 2.523570 1.099478 0.000000 20 H 4.136934 2.515760 1.099529 1.754273 0.000000 21 C 4.035175 3.561604 1.550594 2.188631 2.192179 22 H 4.797968 4.233258 2.183674 2.887141 2.307893 23 H 4.751848 4.229630 2.195981 2.321133 2.921206 21 22 23 21 C 0.000000 22 H 1.099337 0.000000 23 H 1.098242 1.755378 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 -1.416658 -1.012574 -0.285082 2 6 0 -0.197620 -0.711514 -1.078684 3 6 0 -0.016733 0.644703 -1.098538 4 6 0 -1.142643 1.248116 -0.337488 5 1 0 0.353617 -1.447832 -1.629043 6 1 0 0.761090 1.197079 -1.588818 7 8 0 -1.941347 0.202836 0.154495 8 8 0 -1.930538 -2.064505 -0.020119 9 8 0 -1.392582 2.395255 -0.087373 10 6 0 1.209984 -1.514670 0.302033 11 6 0 2.095386 -0.908940 -0.539608 12 6 0 2.232656 0.506568 -0.536260 13 6 0 1.535475 1.281647 0.351349 14 1 0 1.093484 -2.596515 0.265527 15 1 0 2.652604 -1.499595 -1.262530 16 1 0 2.909644 0.980817 -1.243071 17 1 0 1.635699 2.365033 0.312567 18 6 0 0.584191 0.734890 1.395831 19 1 0 0.929340 1.094959 2.375665 20 1 0 -0.397150 1.203238 1.232786 21 6 0 0.452119 -0.810009 1.409504 22 1 0 -0.602037 -1.095001 1.282712 23 1 0 0.762507 -1.220167 2.379847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239890 1.0338014 0.7435904 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 849.3195019752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.560264787 A.U. after 13 cycles Convg = 0.8399D-08 -V/T = 2.0076 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 -0.003486944 -0.033580391 0.011063179 2 6 -0.011526788 -0.025803440 -0.010847589 3 6 0.016921437 -0.044936562 -0.016613993 4 6 -0.006306712 -0.031604509 0.014808498 5 1 -0.001170532 -0.029947124 -0.010171299 6 1 0.002935822 -0.039132729 -0.012225617 7 8 0.001135448 -0.005687215 -0.003543160 8 8 -0.003553884 -0.005764299 -0.004007097 9 8 0.005420748 -0.009729490 -0.001430250 10 6 0.004159926 0.012156259 -0.003778345 11 6 0.007762085 0.041741574 0.025604128 12 6 -0.011597387 0.056206092 0.017280129 13 6 -0.009065796 0.005223264 -0.005286630 14 1 0.000291203 -0.001624323 -0.000649887 15 1 0.000137601 -0.001417993 -0.000282950 16 1 -0.000218537 -0.001682155 -0.000001138 17 1 -0.000311709 -0.001954028 -0.000837768 18 6 0.004390922 0.028985977 0.001180719 19 1 -0.001070676 0.001120273 -0.001743739 20 1 0.000816055 0.035688435 0.000399042 21 6 -0.000073119 0.018047193 -0.000172140 22 1 0.003988638 0.032575828 -0.000303120 23 1 0.000422200 0.001119363 0.001559025 ------------------------------------------------------------------- Cartesian Forces: Max 0.056206092 RMS 0.016537586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046224019 RMS 0.008307665 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 --- -0.01717 0.00118 0.01021 0.01176 0.01311 Eigenvalues --- 0.01425 0.01763 0.01807 0.02009 0.02177 Eigenvalues --- 0.02656 0.02808 0.02884 0.03223 0.03596 Eigenvalues --- 0.03710 0.04093 0.04236 0.04579 0.04650 Eigenvalues --- 0.05091 0.05578 0.06384 0.06949 0.07864 Eigenvalues --- 0.08221 0.09261 0.09460 0.10403 0.10751 Eigenvalues --- 0.12063 0.12183 0.12497 0.13097 0.13892 Eigenvalues --- 0.14962 0.18251 0.18756 0.19650 0.21900 Eigenvalues --- 0.22299 0.24044 0.25096 0.25654 0.28290 Eigenvalues --- 0.29108 0.30901 0.32047 0.32115 0.32735 Eigenvalues --- 0.35052 0.35713 0.35752 0.35772 0.35890 Eigenvalues --- 0.37525 0.37740 0.38098 0.44772 0.48806 Eigenvalues --- 0.51827 0.92823 0.93920 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D74 1 -0.43506 -0.39875 0.20825 -0.20166 -0.19575 D53 D30 D10 D72 D55 1 0.19244 -0.17918 0.17285 -0.16471 0.16449 RFO step: Lambda0=4.581266691D-03 Lambda=-7.26083485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02477083 RMS(Int)= 0.00036965 Iteration 2 RMS(Cart)= 0.00031595 RMS(Int)= 0.00025542 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80705 -0.00060 0.00000 -0.00756 -0.00752 2.79953 R2 2.63598 0.00475 0.00000 0.00241 0.00235 2.63833 R3 2.26833 0.00513 0.00000 0.00104 0.00104 2.26937 R4 3.34240 0.04108 0.00000 0.13350 0.13345 3.47585 R5 2.58585 0.00475 0.00000 0.01659 0.01645 2.60229 R6 2.02556 -0.00418 0.00000 -0.00136 -0.00136 2.02420 R7 4.02329 0.03375 0.00000 0.01155 0.01152 4.03481 R8 2.80990 -0.00220 0.00000 -0.01140 -0.01142 2.79848 R9 2.02695 -0.00505 0.00000 -0.00332 -0.00334 2.02361 R10 4.19043 0.03463 0.00000 0.00580 0.00606 4.19649 R11 2.65410 0.00378 0.00000 0.00077 0.00069 2.65479 R12 2.26842 0.00613 0.00000 0.00113 0.00113 2.26955 R13 3.28591 0.04622 0.00000 0.13931 0.13910 3.42501 R14 4.01363 0.03505 0.00000 0.12036 0.12031 4.13394 R15 3.65953 0.04446 0.00000 0.16064 0.16050 3.82003 R16 2.57669 0.00518 0.00000 0.01369 0.01370 2.59039 R17 2.05737 -0.00014 0.00000 0.00007 0.00007 2.05743 R18 2.86429 -0.00246 0.00000 0.00209 0.00210 2.86639 R19 2.68748 -0.00429 0.00000 -0.01920 -0.01907 2.66841 R20 2.05449 -0.00003 0.00000 -0.00019 -0.00019 2.05430 R21 2.58738 -0.00122 0.00000 0.00800 0.00817 2.59555 R22 2.05521 0.00031 0.00000 -0.00024 -0.00024 2.05497 R23 2.05735 -0.00037 0.00000 0.00008 0.00008 2.05743 R24 2.86269 -0.00396 0.00000 -0.00133 -0.00115 2.86153 R25 2.07771 0.00076 0.00000 -0.00087 -0.00087 2.07684 R26 2.07781 0.00004 0.00000 -0.00188 -0.00199 2.07582 R27 2.93020 -0.00373 0.00000 -0.00288 -0.00278 2.92742 R28 2.07745 0.00116 0.00000 -0.00061 -0.00064 2.07681 R29 2.07538 0.00042 0.00000 -0.00071 -0.00071 2.07467 A1 1.87597 -0.00055 0.00000 0.00090 0.00096 1.87693 A2 2.27428 0.00150 0.00000 0.00369 0.00365 2.27794 A3 2.13293 -0.00096 0.00000 -0.00458 -0.00462 2.12831 A4 1.89348 -0.00124 0.00000 -0.00473 -0.00484 1.88864 A5 2.16173 0.00395 0.00000 0.00701 0.00642 2.16815 A6 1.69073 0.00529 0.00000 0.01175 0.01184 1.70256 A7 2.22108 -0.00303 0.00000 -0.00765 -0.00801 2.21306 A8 1.87119 -0.00171 0.00000 0.00262 0.00251 1.87371 A9 1.30138 -0.00026 0.00000 0.02705 0.02709 1.32847 A10 1.86992 0.00296 0.00000 0.00302 0.00306 1.87298 A11 2.23052 -0.00597 0.00000 -0.01333 -0.01334 2.21718 A12 1.94737 -0.00875 0.00000 -0.01881 -0.01900 1.92837 A13 2.18225 0.00300 0.00000 0.00914 0.00840 2.19065 A14 1.64969 0.00597 0.00000 0.01429 0.01446 1.66415 A15 1.20610 0.00242 0.00000 0.03511 0.03516 1.24126 A16 1.88375 -0.00206 0.00000 -0.00154 -0.00153 1.88222 A17 2.28116 0.00263 0.00000 0.00468 0.00468 2.28583 A18 2.11745 -0.00036 0.00000 -0.00328 -0.00328 2.11417 A19 1.90094 0.00101 0.00000 0.00222 0.00214 1.90308 A20 1.43178 0.00559 0.00000 0.03175 0.03156 1.46334 A21 1.85706 -0.00514 0.00000 -0.01987 -0.01995 1.83711 A22 1.53868 0.00310 0.00000 0.02798 0.02808 1.56676 A23 2.08314 -0.00230 0.00000 -0.00575 -0.00562 2.07752 A24 2.17627 0.00205 0.00000 0.00635 0.00511 2.18137 A25 2.01858 -0.00016 0.00000 -0.00517 -0.00506 2.01352 A26 2.09831 -0.00285 0.00000 -0.00713 -0.00750 2.09080 A27 2.09659 0.00149 0.00000 -0.00222 -0.00229 2.09430 A28 2.08615 0.00123 0.00000 0.00728 0.00723 2.09338 A29 2.11276 -0.00205 0.00000 -0.00778 -0.00807 2.10469 A30 2.08585 0.00070 0.00000 0.00859 0.00842 2.09427 A31 2.08452 0.00136 0.00000 -0.00045 -0.00061 2.08391 A32 1.33867 0.00790 0.00000 0.04065 0.04050 1.37917 A33 1.90391 -0.00715 0.00000 -0.03235 -0.03257 1.87134 A34 1.47824 0.00464 0.00000 0.03444 0.03455 1.51279 A35 2.08674 -0.00378 0.00000 -0.00644 -0.00615 2.08059 A36 2.16810 0.00474 0.00000 0.01497 0.01330 2.18140 A37 2.02811 -0.00084 0.00000 -0.00748 -0.00727 2.02084 A38 1.87457 0.00430 0.00000 0.01085 0.01089 1.88546 A39 1.88019 -0.00619 0.00000 -0.01588 -0.01574 1.86446 A40 2.00332 -0.00144 0.00000 -0.00816 -0.00846 1.99486 A41 1.84713 0.00310 0.00000 0.00545 0.00542 1.85255 A42 1.92321 -0.00059 0.00000 0.00795 0.00803 1.93124 A43 1.92802 0.00119 0.00000 0.00071 0.00056 1.92858 A44 1.99782 -0.00111 0.00000 -0.00651 -0.00683 1.99099 A45 1.84904 -0.00377 0.00000 -0.00778 -0.00777 1.84126 A46 1.90777 0.00191 0.00000 0.00387 0.00403 1.91180 A47 1.91659 0.00025 0.00000 -0.00163 -0.00157 1.91502 A48 1.93458 0.00006 0.00000 0.00646 0.00650 1.94108 A49 1.85052 0.00283 0.00000 0.00591 0.00587 1.85639 D1 0.00150 0.00049 0.00000 -0.01201 -0.01196 -0.01047 D2 -3.02207 0.00347 0.00000 0.03442 0.03467 -2.98740 D3 1.93473 0.00045 0.00000 -0.00564 -0.00573 1.92901 D4 3.14112 -0.00390 0.00000 -0.00590 -0.00589 3.13523 D5 0.11755 -0.00092 0.00000 0.04053 0.04075 0.15829 D6 -1.20883 -0.00394 0.00000 0.00047 0.00034 -1.20849 D7 0.02111 -0.00242 0.00000 0.01162 0.01168 0.03279 D8 -3.11870 0.00153 0.00000 0.00610 0.00623 -3.11247 D9 -0.02202 0.00145 0.00000 0.00732 0.00728 -0.01474 D10 -3.13102 0.00149 0.00000 0.04603 0.04579 -3.08523 D11 1.76100 0.00619 0.00000 0.01761 0.01759 1.77859 D12 2.99640 -0.00104 0.00000 -0.03985 -0.03963 2.95677 D13 -0.11259 -0.00100 0.00000 -0.00115 -0.00112 -0.11371 D14 -1.50376 0.00370 0.00000 -0.02956 -0.02932 -1.53308 D15 -1.83071 -0.00330 0.00000 -0.00513 -0.00518 -1.83588 D16 1.34348 -0.00326 0.00000 0.03357 0.03334 1.37682 D17 -0.04769 0.00144 0.00000 0.00516 0.00514 -0.04255 D18 -2.97292 -0.00113 0.00000 -0.00176 -0.00199 -2.97491 D19 1.24472 -0.00018 0.00000 -0.00400 -0.00396 1.24076 D20 -0.78402 -0.00042 0.00000 -0.00515 -0.00491 -0.78893 D21 -1.02127 -0.00087 0.00000 -0.00171 -0.00199 -1.02326 D22 -3.08681 0.00007 0.00000 -0.00394 -0.00396 -3.09078 D23 1.16763 -0.00017 0.00000 -0.00510 -0.00491 1.16272 D24 1.15844 -0.00391 0.00000 -0.00508 -0.00534 1.15309 D25 -0.90711 -0.00297 0.00000 -0.00731 -0.00731 -0.91442 D26 -2.93586 -0.00320 0.00000 -0.00847 -0.00826 -2.94412 D27 0.03524 -0.00299 0.00000 -0.00037 -0.00030 0.03493 D28 3.13257 0.00273 0.00000 -0.00394 -0.00386 3.12870 D29 -3.13781 -0.00324 0.00000 -0.03824 -0.03858 3.10679 D30 -0.04048 0.00247 0.00000 -0.04182 -0.04214 -0.08263 D31 -1.95845 0.00348 0.00000 0.01375 0.01391 -1.94454 D32 1.13888 0.00920 0.00000 0.01017 0.01035 1.14923 D33 1.11329 -0.00023 0.00000 -0.00893 -0.00838 1.10490 D34 -3.12712 -0.00150 0.00000 -0.00201 -0.00204 -3.12916 D35 -1.10394 -0.00128 0.00000 -0.00035 -0.00084 -1.10479 D36 3.04073 0.00370 0.00000 -0.00351 -0.00311 3.03762 D37 -1.19967 0.00243 0.00000 0.00340 0.00323 -1.19644 D38 0.82350 0.00265 0.00000 0.00507 0.00443 0.82793 D39 -1.04528 0.00405 0.00000 -0.00579 -0.00507 -1.05036 D40 0.99749 0.00278 0.00000 0.00113 0.00127 0.99876 D41 3.02067 0.00300 0.00000 0.00279 0.00247 3.02314 D42 -0.03452 0.00335 0.00000 -0.00730 -0.00735 -0.04187 D43 -3.13683 -0.00182 0.00000 -0.00437 -0.00445 -3.14128 D44 1.28606 0.00142 0.00000 -0.01364 -0.01334 1.27272 D45 -1.78505 0.00345 0.00000 0.02009 0.02028 -1.76477 D46 3.10791 -0.00143 0.00000 -0.01914 -0.01907 3.08884 D47 0.03680 0.00060 0.00000 0.01459 0.01455 0.05135 D48 -0.14803 -0.00595 0.00000 -0.06961 -0.06952 -0.21755 D49 3.06405 -0.00392 0.00000 -0.03588 -0.03590 3.02815 D50 -1.22078 -0.00372 0.00000 0.00612 0.00598 -1.21480 D51 0.89366 -0.00675 0.00000 -0.00537 -0.00544 0.88822 D52 2.88069 -0.00450 0.00000 -0.00069 -0.00075 2.87994 D53 0.15799 0.00501 0.00000 0.06395 0.06388 0.22187 D54 2.27242 0.00198 0.00000 0.05245 0.05246 2.32488 D55 -2.02373 0.00423 0.00000 0.05714 0.05715 -1.96658 D56 -3.09415 0.00050 0.00000 0.01508 0.01502 -3.07914 D57 -0.97971 -0.00252 0.00000 0.00359 0.00359 -0.97613 D58 1.00731 -0.00027 0.00000 0.00827 0.00828 1.01560 D59 0.05844 -0.00025 0.00000 -0.00357 -0.00341 0.05503 D60 -3.09405 0.00170 0.00000 0.03449 0.03462 -3.05943 D61 3.12997 -0.00226 0.00000 -0.03748 -0.03740 3.09257 D62 -0.02252 -0.00031 0.00000 0.00058 0.00063 -0.02189 D63 -1.28338 -0.00316 0.00000 0.00819 0.00772 -1.27567 D64 -3.10913 0.00059 0.00000 0.02356 0.02337 -3.08576 D65 0.00816 0.00685 0.00000 0.07744 0.07759 0.08575 D66 1.86910 -0.00510 0.00000 -0.02991 -0.03015 1.83895 D67 0.04335 -0.00136 0.00000 -0.01453 -0.01449 0.02886 D68 -3.12255 0.00490 0.00000 0.03934 0.03973 -3.08282 D69 -2.90720 0.00606 0.00000 0.00963 0.00985 -2.89735 D70 -0.92446 0.00875 0.00000 0.01355 0.01369 -0.91077 D71 1.23101 0.00456 0.00000 -0.00331 -0.00299 1.22802 D72 2.15482 -0.00575 0.00000 -0.06243 -0.06275 2.09207 D73 -2.14563 -0.00306 0.00000 -0.05850 -0.05892 -2.20455 D74 0.00984 -0.00725 0.00000 -0.07536 -0.07559 -0.06575 D75 -1.01033 0.00028 0.00000 -0.01020 -0.01019 -1.02052 D76 0.97240 0.00297 0.00000 -0.00628 -0.00635 0.96605 D77 3.12787 -0.00122 0.00000 -0.02314 -0.02303 3.10484 D78 -0.08246 0.00150 0.00000 0.00717 0.00704 -0.07541 D79 -2.15925 0.00691 0.00000 0.02266 0.02256 -2.13669 D80 2.08505 0.00326 0.00000 0.01257 0.01242 2.09747 D81 -2.20108 -0.00266 0.00000 -0.00733 -0.00733 -2.20841 D82 2.00531 0.00275 0.00000 0.00816 0.00818 2.01349 D83 -0.03357 -0.00090 0.00000 -0.00193 -0.00195 -0.03553 D84 2.04728 -0.00680 0.00000 -0.01921 -0.01921 2.02807 D85 -0.02951 -0.00140 0.00000 -0.00371 -0.00369 -0.03321 D86 -2.06840 -0.00504 0.00000 -0.01381 -0.01383 -2.08223 Item Value Threshold Converged? Maximum Force 0.046224 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.099329 0.001800 NO RMS Displacement 0.024773 0.001200 NO Predicted change in Energy=-2.745846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009671 -0.110902 -0.024256 2 6 0 -0.009503 -0.060165 1.456323 3 6 0 1.295505 -0.135949 1.889388 4 6 0 2.152300 -0.257546 0.687658 5 1 0 -0.891074 -0.123815 2.061436 6 1 0 1.637401 -0.173234 2.903506 7 8 0 1.319214 -0.203540 -0.442237 8 8 0 -0.920902 -0.080240 -0.805840 9 8 0 3.345292 -0.339618 0.576180 10 6 0 -0.633725 1.970730 1.667494 11 6 0 -0.322455 1.774538 2.987966 12 6 0 1.030080 1.693639 3.385483 13 6 0 2.039247 1.873926 2.471372 14 1 0 -1.680203 1.981538 1.367265 15 1 0 -1.112526 1.585019 3.710210 16 1 0 1.280262 1.461992 4.418090 17 1 0 3.073178 1.754882 2.791029 18 6 0 1.838818 2.270281 1.023716 19 1 0 2.362596 3.221774 0.855919 20 1 0 2.362404 1.521704 0.413681 21 6 0 0.354988 2.379972 0.592443 22 1 0 0.164014 1.705732 -0.254154 23 1 0 0.117170 3.392568 0.241155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481448 0.000000 3 C 2.316494 1.377074 0.000000 4 C 2.280887 2.302867 1.480892 0.000000 5 H 2.264321 1.071158 2.193370 3.341747 0.000000 6 H 3.359839 2.195316 1.070849 2.276447 2.665466 7 O 1.396146 2.321761 2.332725 1.404853 3.340674 8 O 1.200899 2.438942 3.489960 3.421484 2.867762 9 O 3.415934 3.479568 2.442872 1.200996 4.494368 10 C 2.754024 2.135130 2.865180 3.699625 2.146750 11 C 3.567380 2.410395 2.733976 3.942740 2.187585 12 C 3.995468 2.806817 2.378264 3.513511 2.957545 13 C 3.790219 2.994730 2.220688 2.781652 3.570125 14 H 3.017501 2.639644 3.689336 4.490372 2.353106 15 H 4.247195 3.000549 3.475015 4.815595 2.384871 16 H 4.885935 3.571067 2.991317 4.199213 3.575374 17 H 4.572847 3.818214 2.747420 3.053203 4.447145 18 C 3.191424 3.005731 2.614291 2.569264 3.776356 19 H 4.184386 4.093710 3.671654 3.489729 4.820021 20 H 2.912718 3.035680 2.462478 1.812439 4.000993 21 C 2.591861 2.614080 2.982699 3.193102 3.159044 22 H 1.839341 2.464596 3.044147 2.948686 3.134072 23 H 3.515797 3.662520 4.068855 4.202910 4.085943 6 7 8 9 10 6 H 0.000000 7 O 3.360975 0.000000 8 O 4.506974 2.272780 0.000000 9 O 2.891543 2.271713 4.491956 0.000000 10 C 3.358916 3.604495 3.225885 4.728768 0.000000 11 C 2.764414 4.286509 4.265127 4.872241 1.370776 12 C 2.021474 4.281860 4.951784 4.169715 2.407594 13 C 2.130512 3.650127 4.829220 3.193318 2.792914 14 H 4.243769 4.128603 3.090283 5.591885 1.088748 15 H 3.362190 5.133723 4.817106 5.779144 2.133239 16 H 2.257317 5.137927 5.874781 4.719155 3.389385 17 H 2.406603 4.167231 5.679597 3.060479 3.879439 18 C 3.089489 2.922122 4.060577 3.046526 2.572479 19 H 4.030459 3.808758 4.944300 3.705059 3.346894 20 H 3.098010 2.190276 3.851436 2.111159 3.278789 21 C 3.674841 2.945306 3.104148 4.042072 1.516828 22 H 3.958812 2.239460 2.161272 3.872136 2.097461 23 H 4.702570 3.852782 3.772823 4.945930 2.149398 11 12 13 14 15 11 C 0.000000 12 C 1.412060 0.000000 13 C 2.419583 1.373506 0.000000 14 H 2.124383 3.391419 3.881358 0.000000 15 H 1.087090 2.169794 3.398802 2.443129 0.000000 16 H 2.170631 1.087442 2.129662 4.282734 2.498331 17 H 3.401396 2.128703 1.088745 4.967203 4.288807 18 C 2.962286 2.562131 1.514258 3.547521 4.049353 19 H 3.721507 3.241833 2.128600 4.259563 4.785646 20 H 3.728181 3.261327 2.112483 4.178928 4.790224 21 C 2.562032 2.954297 2.573555 2.213843 3.536385 22 H 3.279135 3.741279 3.312594 2.471073 4.166570 23 H 3.218115 3.688707 3.312782 2.547485 4.100455 16 17 18 19 20 16 H 0.000000 17 H 2.438783 0.000000 18 C 3.533708 2.216455 0.000000 19 H 4.117929 2.530089 1.099017 0.000000 20 H 4.148480 2.492259 1.098477 1.756649 0.000000 21 C 4.041583 3.551489 1.549122 2.192838 2.190502 22 H 4.809915 4.211744 2.180971 2.892129 2.304948 23 H 4.746229 4.233422 2.199092 2.334318 2.927623 21 22 23 21 C 0.000000 22 H 1.098999 0.000000 23 H 1.097867 1.758676 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 -1.406924 -1.047645 -0.279846 2 6 0 -0.206633 -0.711639 -1.080528 3 6 0 -0.072532 0.658741 -1.100692 4 6 0 -1.201795 1.223513 -0.326845 5 1 0 0.343134 -1.418850 -1.667886 6 1 0 0.663786 1.227007 -1.631378 7 8 0 -1.958358 0.151537 0.175243 8 8 0 -1.892546 -2.112624 -0.011240 9 8 0 -1.487776 2.360708 -0.067242 10 6 0 1.256799 -1.474936 0.273919 11 6 0 2.143631 -0.849478 -0.563552 12 6 0 2.240652 0.559231 -0.557169 13 6 0 1.500833 1.306805 0.326188 14 1 0 1.156451 -2.557887 0.223733 15 1 0 2.699009 -1.428280 -1.297247 16 1 0 2.886365 1.062895 -1.272645 17 1 0 1.553139 2.393167 0.276725 18 6 0 0.619821 0.738826 1.418981 19 1 0 0.992997 1.109652 2.383898 20 1 0 -0.376672 1.181611 1.286336 21 6 0 0.529766 -0.807661 1.425846 22 1 0 -0.520000 -1.118463 1.329976 23 1 0 0.889520 -1.222360 2.376590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191464 1.0104563 0.7345037 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 844.9583720466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 35180 IAlg= 4 N= 215 NDim= 215 NE2= 3011971 trying DSYEV. SCF Done: E(RB3LYP) = -612.588017689 A.U. after 14 cycles Convg = 0.3748D-08 -V/T = 2.0079 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 -0.002926381 -0.028968079 0.007809503 2 6 -0.006953871 -0.018793477 -0.006605855 3 6 0.010458128 -0.033534643 -0.012923891 4 6 -0.004660382 -0.026405576 0.011023072 5 1 -0.002176729 -0.026510413 -0.008840899 6 1 0.003908655 -0.033848399 -0.009210015 7 8 0.000677386 -0.003638957 -0.002402000 8 8 -0.002446005 -0.003911841 -0.002599551 9 8 0.003698176 -0.006905632 -0.000836764 10 6 0.003378124 0.008633870 -0.002376791 11 6 0.004299604 0.035985718 0.018115706 12 6 -0.006721094 0.048096091 0.013830162 13 6 -0.006903731 0.002411785 -0.004037705 14 1 0.000275283 -0.001568813 -0.000643640 15 1 0.000092177 -0.001288367 -0.000196748 16 1 -0.000293591 -0.001557468 -0.000012334 17 1 -0.000246297 -0.001747051 -0.000692504 18 6 0.003678214 0.021301298 0.002135862 19 1 -0.001198938 0.000942679 -0.000954287 20 1 0.001398966 0.030179931 -0.000941377 21 6 -0.000973787 0.011804223 -0.000148297 22 1 0.003210960 0.028405428 -0.001293440 23 1 0.000425135 0.000917692 0.001801789 ------------------------------------------------------------------- Cartesian Forces: Max 0.048096091 RMS 0.013433724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036923040 RMS 0.006570688 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 --- -0.01500 0.00115 0.01019 0.01177 0.01309 Eigenvalues --- 0.01423 0.01754 0.01806 0.02011 0.02173 Eigenvalues --- 0.02585 0.02765 0.02881 0.03210 0.03594 Eigenvalues --- 0.03707 0.04050 0.04146 0.04558 0.04628 Eigenvalues --- 0.05094 0.05564 0.06319 0.06731 0.07841 Eigenvalues --- 0.08211 0.09170 0.09421 0.10288 0.10732 Eigenvalues --- 0.11987 0.12126 0.12430 0.13043 0.13811 Eigenvalues --- 0.14882 0.18210 0.18720 0.19614 0.21875 Eigenvalues --- 0.22288 0.24019 0.25059 0.25622 0.28260 Eigenvalues --- 0.29092 0.30862 0.32045 0.32098 0.32726 Eigenvalues --- 0.35042 0.35711 0.35750 0.35771 0.35886 Eigenvalues --- 0.37537 0.37733 0.38069 0.44684 0.48753 Eigenvalues --- 0.51740 0.92814 0.93875 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.43452 -0.40488 0.20682 -0.20168 0.19364 D74 D30 D10 D55 D72 1 -0.19361 -0.17928 0.17168 0.16480 -0.16408 RFO step: Lambda0=3.280003720D-03 Lambda=-5.76042618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02449723 RMS(Int)= 0.00032428 Iteration 2 RMS(Cart)= 0.00029070 RMS(Int)= 0.00021880 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79953 -0.00024 0.00000 -0.00428 -0.00424 2.79529 R2 2.63833 0.00328 0.00000 0.00170 0.00162 2.63996 R3 2.26937 0.00345 0.00000 0.00073 0.00073 2.27010 R4 3.47585 0.03339 0.00000 0.13562 0.13565 3.61150 R5 2.60229 0.00299 0.00000 0.01299 0.01282 2.61511 R6 2.02420 -0.00239 0.00000 0.00000 -0.00001 2.02419 R7 4.03481 0.02660 0.00000 0.01246 0.01225 4.04706 R8 2.79848 -0.00194 0.00000 -0.00841 -0.00841 2.79007 R9 2.02361 -0.00277 0.00000 -0.00107 -0.00107 2.02254 R10 4.19649 0.02757 0.00000 0.01062 0.01059 4.20708 R11 2.65479 0.00272 0.00000 0.00093 0.00084 2.65563 R12 2.26955 0.00423 0.00000 0.00102 0.00102 2.27058 R13 3.42501 0.03692 0.00000 0.13971 0.13964 3.56465 R14 4.13394 0.02887 0.00000 0.12605 0.12614 4.26007 R15 3.82003 0.03616 0.00000 0.16257 0.16261 3.98264 R16 2.59039 0.00259 0.00000 0.01022 0.01021 2.60060 R17 2.05743 -0.00010 0.00000 -0.00006 -0.00006 2.05737 R18 2.86639 -0.00183 0.00000 0.00050 0.00049 2.86688 R19 2.66841 -0.00130 0.00000 -0.00982 -0.00967 2.65874 R20 2.05430 0.00003 0.00000 0.00000 0.00000 2.05431 R21 2.59555 -0.00160 0.00000 0.00562 0.00574 2.60129 R22 2.05497 0.00026 0.00000 -0.00006 -0.00006 2.05491 R23 2.05743 -0.00025 0.00000 -0.00007 -0.00007 2.05736 R24 2.86153 -0.00253 0.00000 -0.00102 -0.00091 2.86062 R25 2.07684 0.00039 0.00000 -0.00081 -0.00081 2.07603 R26 2.07582 0.00018 0.00000 -0.00168 -0.00172 2.07410 R27 2.92742 -0.00223 0.00000 -0.00100 -0.00089 2.92652 R28 2.07681 0.00057 0.00000 -0.00168 -0.00166 2.07515 R29 2.07467 0.00018 0.00000 -0.00065 -0.00065 2.07402 A1 1.87693 -0.00044 0.00000 0.00081 0.00087 1.87779 A2 2.27794 0.00097 0.00000 0.00215 0.00211 2.28005 A3 2.12831 -0.00052 0.00000 -0.00298 -0.00302 2.12530 A4 1.88864 -0.00095 0.00000 -0.00425 -0.00433 1.88431 A5 2.16815 0.00252 0.00000 0.00287 0.00230 2.17045 A6 1.70256 0.00333 0.00000 0.00944 0.00950 1.71206 A7 2.21306 -0.00198 0.00000 -0.00621 -0.00664 2.20642 A8 1.87371 -0.00105 0.00000 0.00298 0.00288 1.87658 A9 1.32847 0.00048 0.00000 0.02892 0.02897 1.35744 A10 1.87298 0.00229 0.00000 0.00267 0.00269 1.87568 A11 2.21718 -0.00402 0.00000 -0.00944 -0.00952 2.20766 A12 1.92837 -0.00628 0.00000 -0.01557 -0.01573 1.91264 A13 2.19065 0.00170 0.00000 0.00412 0.00343 2.19409 A14 1.66415 0.00377 0.00000 0.01099 0.01110 1.67524 A15 1.24126 0.00234 0.00000 0.03555 0.03561 1.27687 A16 1.88222 -0.00146 0.00000 -0.00125 -0.00123 1.88099 A17 2.28583 0.00170 0.00000 0.00284 0.00283 2.28866 A18 2.11417 -0.00007 0.00000 -0.00165 -0.00166 2.11251 A19 1.90308 0.00066 0.00000 0.00172 0.00163 1.90470 A20 1.46334 0.00415 0.00000 0.03033 0.03030 1.49364 A21 1.83711 -0.00382 0.00000 -0.01760 -0.01770 1.81941 A22 1.56676 0.00266 0.00000 0.02670 0.02686 1.59362 A23 2.07752 -0.00137 0.00000 -0.00315 -0.00307 2.07445 A24 2.18137 0.00087 0.00000 -0.00011 -0.00128 2.18009 A25 2.01352 -0.00002 0.00000 -0.00338 -0.00331 2.01021 A26 2.09080 -0.00184 0.00000 -0.00593 -0.00629 2.08451 A27 2.09430 0.00097 0.00000 -0.00135 -0.00139 2.09291 A28 2.09338 0.00070 0.00000 0.00441 0.00438 2.09776 A29 2.10469 -0.00142 0.00000 -0.00631 -0.00662 2.09807 A30 2.09427 0.00032 0.00000 0.00500 0.00487 2.09914 A31 2.08391 0.00106 0.00000 0.00047 0.00035 2.08426 A32 1.37917 0.00591 0.00000 0.03774 0.03775 1.41692 A33 1.87134 -0.00529 0.00000 -0.02764 -0.02782 1.84351 A34 1.51279 0.00375 0.00000 0.03165 0.03181 1.54460 A35 2.08059 -0.00234 0.00000 -0.00331 -0.00310 2.07748 A36 2.18140 0.00268 0.00000 0.00653 0.00496 2.18636 A37 2.02084 -0.00047 0.00000 -0.00453 -0.00435 2.01649 A38 1.88546 0.00271 0.00000 0.00718 0.00724 1.89269 A39 1.86446 -0.00380 0.00000 -0.00918 -0.00908 1.85538 A40 1.99486 -0.00092 0.00000 -0.00590 -0.00620 1.98867 A41 1.85255 0.00207 0.00000 0.00302 0.00299 1.85553 A42 1.93124 -0.00013 0.00000 0.00668 0.00675 1.93799 A43 1.92858 0.00024 0.00000 -0.00151 -0.00151 1.92707 A44 1.99099 -0.00062 0.00000 -0.00470 -0.00501 1.98598 A45 1.84126 -0.00212 0.00000 -0.00287 -0.00285 1.83841 A46 1.91180 0.00086 0.00000 0.00101 0.00116 1.91295 A47 1.91502 -0.00019 0.00000 -0.00224 -0.00213 1.91289 A48 1.94108 0.00024 0.00000 0.00531 0.00534 1.94642 A49 1.85639 0.00189 0.00000 0.00361 0.00358 1.85996 D1 -0.01047 0.00006 0.00000 -0.01162 -0.01157 -0.02204 D2 -2.98740 0.00280 0.00000 0.03554 0.03565 -2.95175 D3 1.92901 0.00000 0.00000 -0.00572 -0.00579 1.92321 D4 3.13523 -0.00283 0.00000 -0.00548 -0.00545 3.12978 D5 0.15829 -0.00008 0.00000 0.04168 0.04177 0.20007 D6 -1.20849 -0.00288 0.00000 0.00042 0.00033 -1.20816 D7 0.03279 -0.00142 0.00000 0.01156 0.01157 0.04436 D8 -3.11247 0.00116 0.00000 0.00607 0.00612 -3.10636 D9 -0.01474 0.00123 0.00000 0.00696 0.00692 -0.00782 D10 -3.08523 0.00153 0.00000 0.04644 0.04623 -3.03900 D11 1.77859 0.00403 0.00000 0.01441 0.01439 1.79298 D12 2.95677 -0.00106 0.00000 -0.04066 -0.04046 2.91632 D13 -0.11371 -0.00076 0.00000 -0.00118 -0.00115 -0.11486 D14 -1.53308 0.00174 0.00000 -0.03320 -0.03299 -1.56607 D15 -1.83588 -0.00171 0.00000 -0.00322 -0.00323 -1.83911 D16 1.37682 -0.00140 0.00000 0.03626 0.03608 1.41290 D17 -0.04255 0.00109 0.00000 0.00424 0.00424 -0.03831 D18 -2.97491 -0.00059 0.00000 0.00010 -0.00009 -2.97500 D19 1.24076 -0.00011 0.00000 -0.00383 -0.00379 1.23697 D20 -0.78893 -0.00040 0.00000 -0.00607 -0.00586 -0.79480 D21 -1.02326 -0.00059 0.00000 -0.00002 -0.00026 -1.02352 D22 -3.09078 -0.00012 0.00000 -0.00395 -0.00396 -3.09474 D23 1.16272 -0.00041 0.00000 -0.00619 -0.00603 1.15668 D24 1.15309 -0.00248 0.00000 -0.00075 -0.00100 1.15209 D25 -0.91442 -0.00201 0.00000 -0.00468 -0.00470 -0.91912 D26 -2.94412 -0.00230 0.00000 -0.00692 -0.00677 -2.95089 D27 0.03493 -0.00214 0.00000 -0.00006 -0.00003 0.03490 D28 3.12870 0.00195 0.00000 -0.00171 -0.00169 3.12702 D29 3.10679 -0.00273 0.00000 -0.03947 -0.03962 3.06717 D30 -0.08263 0.00135 0.00000 -0.04113 -0.04128 -0.12390 D31 -1.94454 0.00264 0.00000 0.01186 0.01199 -1.93256 D32 1.14923 0.00672 0.00000 0.01020 0.01033 1.15955 D33 1.10490 -0.00031 0.00000 -0.00861 -0.00820 1.09670 D34 -3.12916 -0.00099 0.00000 -0.00110 -0.00114 -3.13030 D35 -1.10479 -0.00075 0.00000 0.00177 0.00138 -1.10341 D36 3.03762 0.00232 0.00000 -0.00467 -0.00436 3.03326 D37 -1.19644 0.00164 0.00000 0.00284 0.00270 -1.19375 D38 0.82793 0.00187 0.00000 0.00571 0.00522 0.83315 D39 -1.05036 0.00249 0.00000 -0.00883 -0.00823 -1.05859 D40 0.99876 0.00181 0.00000 -0.00132 -0.00117 0.99759 D41 3.02314 0.00204 0.00000 0.00155 0.00135 3.02449 D42 -0.04187 0.00220 0.00000 -0.00739 -0.00739 -0.04926 D43 -3.14128 -0.00146 0.00000 -0.00608 -0.00608 3.13583 D44 1.27272 0.00089 0.00000 -0.01342 -0.01324 1.25948 D45 -1.76477 0.00279 0.00000 0.01794 0.01803 -1.74674 D46 3.08884 -0.00126 0.00000 -0.01712 -0.01704 3.07180 D47 0.05135 0.00065 0.00000 0.01425 0.01423 0.06558 D48 -0.21755 -0.00520 0.00000 -0.06788 -0.06772 -0.28527 D49 3.02815 -0.00329 0.00000 -0.03651 -0.03646 2.99169 D50 -1.21480 -0.00241 0.00000 0.00691 0.00683 -1.20796 D51 0.88822 -0.00445 0.00000 -0.00058 -0.00062 0.88759 D52 2.87994 -0.00296 0.00000 0.00259 0.00258 2.88252 D53 0.22187 0.00447 0.00000 0.06292 0.06279 0.28466 D54 2.32488 0.00243 0.00000 0.05543 0.05533 2.38022 D55 -1.96658 0.00393 0.00000 0.05860 0.05854 -1.90804 D56 -3.07914 0.00054 0.00000 0.01382 0.01378 -3.06536 D57 -0.97613 -0.00150 0.00000 0.00633 0.00632 -0.96981 D58 1.01560 0.00000 0.00000 0.00950 0.00953 1.02512 D59 0.05503 -0.00024 0.00000 -0.00337 -0.00327 0.05176 D60 -3.05943 0.00176 0.00000 0.03291 0.03294 -3.02649 D61 3.09257 -0.00213 0.00000 -0.03507 -0.03497 3.05760 D62 -0.02189 -0.00014 0.00000 0.00122 0.00124 -0.02065 D63 -1.27567 -0.00208 0.00000 0.00977 0.00948 -1.26618 D64 -3.08576 0.00072 0.00000 0.02133 0.02117 -3.06459 D65 0.08575 0.00622 0.00000 0.07622 0.07622 0.16197 D66 1.83895 -0.00408 0.00000 -0.02623 -0.02635 1.81261 D67 0.02886 -0.00128 0.00000 -0.01467 -0.01466 0.01420 D68 -3.08282 0.00423 0.00000 0.04022 0.04039 -3.04243 D69 -2.89735 0.00420 0.00000 0.00518 0.00528 -2.89206 D70 -0.91077 0.00601 0.00000 0.00757 0.00767 -0.90311 D71 1.22802 0.00294 0.00000 -0.00485 -0.00467 1.22335 D72 2.09207 -0.00528 0.00000 -0.06377 -0.06392 2.02815 D73 -2.20455 -0.00346 0.00000 -0.06138 -0.06154 -2.26608 D74 -0.06575 -0.00653 0.00000 -0.07380 -0.07387 -0.13963 D75 -1.02052 0.00009 0.00000 -0.01058 -0.01060 -1.03112 D76 0.96605 0.00190 0.00000 -0.00819 -0.00821 0.95784 D77 3.10484 -0.00116 0.00000 -0.02061 -0.02055 3.08429 D78 -0.07541 0.00118 0.00000 0.00590 0.00581 -0.06960 D79 -2.13669 0.00441 0.00000 0.01414 0.01410 -2.12259 D80 2.09747 0.00205 0.00000 0.00788 0.00778 2.10525 D81 -2.20841 -0.00162 0.00000 -0.00440 -0.00440 -2.21281 D82 2.01349 0.00161 0.00000 0.00384 0.00389 2.01738 D83 -0.03553 -0.00075 0.00000 -0.00242 -0.00243 -0.03796 D84 2.02807 -0.00424 0.00000 -0.01130 -0.01132 2.01675 D85 -0.03321 -0.00101 0.00000 -0.00306 -0.00303 -0.03624 D86 -2.08223 -0.00336 0.00000 -0.00932 -0.00936 -2.09158 Item Value Threshold Converged? Maximum Force 0.036923 0.000450 NO RMS Force 0.006571 0.000300 NO Maximum Displacement 0.103108 0.001800 NO RMS Displacement 0.024492 0.001200 NO Predicted change in Energy=-2.225639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009476 -0.139292 -0.025626 2 6 0 -0.008851 -0.073778 1.452129 3 6 0 1.303678 -0.158027 1.882513 4 6 0 2.155589 -0.289347 0.683812 5 1 0 -0.885014 -0.164471 2.061624 6 1 0 1.637614 -0.227796 2.896972 7 8 0 1.319913 -0.233092 -0.444615 8 8 0 -0.919372 -0.113241 -0.809522 9 8 0 3.348144 -0.378938 0.567700 10 6 0 -0.627107 1.965697 1.663800 11 6 0 -0.322722 1.808249 2.996625 12 6 0 1.024723 1.726644 3.393145 13 6 0 2.030034 1.864794 2.463017 14 1 0 -1.672429 1.961701 1.359520 15 1 0 -1.116454 1.621802 3.715650 16 1 0 1.279535 1.495676 4.424739 17 1 0 3.063188 1.726380 2.777218 18 6 0 1.837830 2.302373 1.026668 19 1 0 2.361300 3.257213 0.881216 20 1 0 2.363769 1.564893 0.406858 21 6 0 0.354264 2.410399 0.595759 22 1 0 0.170432 1.748715 -0.261126 23 1 0 0.103825 3.426734 0.265751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479206 0.000000 3 C 2.316402 1.383857 0.000000 4 C 2.283270 2.306856 1.476443 0.000000 5 H 2.263584 1.071154 2.196018 3.340543 0.000000 6 H 3.355937 2.195938 1.070284 2.273800 2.658096 7 O 1.397006 2.321343 2.328395 1.405299 3.338809 8 O 1.201284 2.438374 3.491563 3.422929 2.871808 9 O 3.418051 3.484932 2.440774 1.201538 4.494155 10 C 2.768864 2.141612 2.878536 3.713354 2.182291 11 C 3.609022 2.454793 2.784360 3.986357 2.254334 12 C 4.029799 2.842066 2.431421 3.561400 2.999393 13 C 3.790686 2.989483 2.226293 2.796723 3.574428 14 H 3.016324 2.630445 3.691067 4.491940 2.373516 15 H 4.280654 3.037318 3.519264 4.852917 2.445432 16 H 4.913289 3.599935 3.032857 4.236545 3.609110 17 H 4.558281 3.799191 2.728985 3.044543 4.435729 18 C 3.237528 3.039299 2.659202 2.633540 3.817110 19 H 4.240187 4.127840 3.712819 3.558002 4.862082 20 H 2.953571 3.067109 2.503958 1.886332 4.035287 21 C 2.649406 2.652613 3.025546 3.246714 3.211623 22 H 1.911125 2.507761 3.084656 2.997909 3.188952 23 H 3.579704 3.697806 4.111456 4.265415 4.135180 6 7 8 9 10 6 H 0.000000 7 O 3.356659 0.000000 8 O 4.504376 2.271986 0.000000 9 O 2.893832 2.271513 4.492107 0.000000 10 C 3.385423 3.615380 3.244183 4.743561 0.000000 11 C 2.828132 4.325211 4.305214 4.915152 1.376177 12 C 2.107525 4.319271 4.982679 4.220771 2.403398 13 C 2.172842 3.655095 4.829196 3.219313 2.776568 14 H 4.256060 4.126272 3.094709 5.595687 1.088715 15 H 3.417037 5.165687 4.850402 5.817662 2.137244 16 H 2.330804 5.167288 5.900957 4.761310 3.388065 17 H 2.421860 4.154364 5.666542 3.065214 3.862026 18 C 3.152757 2.976825 4.099872 3.111451 2.568112 19 H 4.090511 3.876151 4.998137 3.780708 3.348287 20 H 3.153046 2.246640 3.882619 2.184798 3.268927 21 C 3.728624 3.000483 3.156854 4.092004 1.517089 22 H 4.004099 2.298376 2.226049 3.913019 2.094872 23 H 4.757250 3.921455 3.838563 5.009981 2.150217 11 12 13 14 15 11 C 0.000000 12 C 1.406945 0.000000 13 C 2.413171 1.376545 0.000000 14 H 2.127292 3.386076 3.864626 0.000000 15 H 1.087093 2.167865 3.395368 2.444584 0.000000 16 H 2.168972 1.087410 2.132569 4.280986 2.501895 17 H 3.393999 2.129485 1.088709 4.948870 4.284974 18 C 2.965278 2.567649 1.513776 3.542424 4.052357 19 H 3.711930 3.230924 2.133229 4.263578 4.775286 20 H 3.739431 3.276754 2.104545 4.166043 4.802426 21 C 2.566135 2.956755 2.567594 2.211820 3.538166 22 H 3.295404 3.752866 3.300387 2.463330 4.181738 23 H 3.202985 3.676813 3.313294 2.549065 4.080278 16 17 18 19 20 16 H 0.000000 17 H 2.439050 0.000000 18 C 3.536855 2.213074 0.000000 19 H 4.102412 2.535926 1.098589 0.000000 20 H 4.162177 2.476665 1.097567 1.757546 0.000000 21 C 4.043999 3.544702 1.548650 2.196992 2.188303 22 H 4.821978 4.195244 2.178340 2.894895 2.300157 23 H 4.733758 4.237511 2.202261 2.346003 2.931503 21 22 23 21 C 0.000000 22 H 1.098122 0.000000 23 H 1.097526 1.760051 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 -1.405740 -1.071238 -0.272963 2 6 0 -0.221622 -0.711062 -1.083019 3 6 0 -0.122171 0.669068 -1.103327 4 6 0 -1.248924 1.206257 -0.314823 5 1 0 0.315274 -1.396574 -1.706866 6 1 0 0.573664 1.248725 -1.673695 7 8 0 -1.971901 0.115832 0.198153 8 8 0 -1.870461 -2.145122 -0.001135 9 8 0 -1.559140 2.335940 -0.047851 10 6 0 1.288009 -1.446752 0.245994 11 6 0 2.180154 -0.808549 -0.585050 12 6 0 2.250200 0.596620 -0.575674 13 6 0 1.476604 1.322851 0.301260 14 1 0 1.194658 -2.529699 0.184242 15 1 0 2.731248 -1.378455 -1.328874 16 1 0 2.870632 1.119384 -1.299720 17 1 0 1.491316 2.409918 0.243321 18 6 0 0.661919 0.740846 1.436635 19 1 0 1.066958 1.119797 2.384916 20 1 0 -0.346268 1.164002 1.340978 21 6 0 0.600417 -0.806582 1.437195 22 1 0 -0.446223 -1.133673 1.378651 23 1 0 1.007685 -1.225383 2.366335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146178 0.9893521 0.7256749 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.8661372775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.610533045 A.U. after 13 cycles Convg = 0.8183D-08 -V/T = 2.0081 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 -0.002458039 -0.024618124 0.005491479 2 6 -0.003729092 -0.013292861 -0.003569129 3 6 0.005684981 -0.024185933 -0.009541627 4 6 -0.003221950 -0.021802964 0.008071662 5 1 -0.002661000 -0.023161744 -0.007744455 6 1 0.004349717 -0.029060297 -0.007090884 7 8 0.000430429 -0.002296936 -0.001638562 8 8 -0.001679022 -0.002578121 -0.001656352 9 8 0.002351457 -0.004881001 -0.000464891 10 6 0.002769530 0.006184395 -0.001360808 11 6 0.002882817 0.030280670 0.012933373 12 6 -0.004385795 0.040566904 0.010840696 13 6 -0.005198729 0.000577041 -0.003214151 14 1 0.000248622 -0.001510975 -0.000594436 15 1 0.000132594 -0.001067019 -0.000076296 16 1 -0.000376536 -0.001324770 -0.000013881 17 1 -0.000195669 -0.001498133 -0.000533781 18 6 0.002976839 0.015098308 0.002600940 19 1 -0.001343650 0.000882351 -0.000393753 20 1 0.001822538 0.025305797 -0.001813956 21 6 -0.001360537 0.007157842 -0.000167096 22 1 0.002440559 0.024403154 -0.002001202 23 1 0.000519935 0.000822416 0.001937110 ------------------------------------------------------------------- Cartesian Forces: Max 0.040566904 RMS 0.010899602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029294626 RMS 0.005186611 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 --- -0.01367 0.00112 0.01018 0.01176 0.01309 Eigenvalues --- 0.01422 0.01747 0.01805 0.02013 0.02169 Eigenvalues --- 0.02511 0.02751 0.02880 0.03205 0.03590 Eigenvalues --- 0.03702 0.03977 0.04115 0.04534 0.04604 Eigenvalues --- 0.05084 0.05549 0.06205 0.06610 0.07812 Eigenvalues --- 0.08199 0.09060 0.09398 0.10176 0.10709 Eigenvalues --- 0.11915 0.12071 0.12335 0.12975 0.13710 Eigenvalues --- 0.14818 0.18155 0.18678 0.19570 0.21853 Eigenvalues --- 0.22273 0.23984 0.25008 0.25578 0.28207 Eigenvalues --- 0.29073 0.30814 0.32039 0.32084 0.32719 Eigenvalues --- 0.35031 0.35709 0.35748 0.35770 0.35881 Eigenvalues --- 0.37538 0.37719 0.38043 0.44589 0.48707 Eigenvalues --- 0.51631 0.92811 0.93851 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.43533 -0.40779 0.20661 -0.20047 0.19349 D74 D30 D10 D72 D55 1 -0.19269 -0.17951 0.17011 -0.16357 0.16351 RFO step: Lambda0=1.947822954D-03 Lambda=-4.53690851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02414738 RMS(Int)= 0.00028455 Iteration 2 RMS(Cart)= 0.00026655 RMS(Int)= 0.00018199 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79529 0.00002 0.00000 -0.00198 -0.00194 2.79336 R2 2.63996 0.00226 0.00000 0.00123 0.00116 2.64112 R3 2.27010 0.00230 0.00000 0.00050 0.00050 2.27059 R4 3.61150 0.02695 0.00000 0.13696 0.13706 3.74856 R5 2.61511 0.00166 0.00000 0.00887 0.00871 2.62382 R6 2.02419 -0.00126 0.00000 0.00100 0.00099 2.02517 R7 4.04706 0.02060 0.00000 0.02058 0.02026 4.06732 R8 2.79007 -0.00145 0.00000 -0.00547 -0.00545 2.78462 R9 2.02254 -0.00136 0.00000 0.00046 0.00047 2.02301 R10 4.20708 0.02149 0.00000 0.01980 0.01957 4.22666 R11 2.65563 0.00193 0.00000 0.00096 0.00088 2.65651 R12 2.27058 0.00274 0.00000 0.00067 0.00067 2.27125 R13 3.56465 0.02929 0.00000 0.13935 0.13939 3.70404 R14 4.26007 0.02367 0.00000 0.13023 0.13040 4.39047 R15 3.98264 0.02928 0.00000 0.16372 0.16388 4.14652 R16 2.60060 0.00113 0.00000 0.00674 0.00670 2.60730 R17 2.05737 -0.00007 0.00000 -0.00014 -0.00014 2.05724 R18 2.86688 -0.00137 0.00000 -0.00087 -0.00090 2.86599 R19 2.65874 -0.00035 0.00000 -0.00502 -0.00488 2.65386 R20 2.05431 0.00004 0.00000 0.00012 0.00012 2.05443 R21 2.60129 -0.00144 0.00000 0.00337 0.00343 2.60472 R22 2.05491 0.00018 0.00000 0.00003 0.00003 2.05493 R23 2.05736 -0.00015 0.00000 -0.00014 -0.00014 2.05722 R24 2.86062 -0.00162 0.00000 -0.00104 -0.00099 2.85963 R25 2.07603 0.00018 0.00000 -0.00068 -0.00068 2.07535 R26 2.07410 0.00027 0.00000 -0.00141 -0.00139 2.07271 R27 2.92652 -0.00138 0.00000 0.00039 0.00048 2.92701 R28 2.07515 0.00032 0.00000 -0.00195 -0.00190 2.07325 R29 2.07402 0.00006 0.00000 -0.00049 -0.00049 2.07353 A1 1.87779 -0.00034 0.00000 0.00073 0.00077 1.87857 A2 2.28005 0.00059 0.00000 0.00094 0.00091 2.28096 A3 2.12530 -0.00023 0.00000 -0.00172 -0.00174 2.12355 A4 1.88431 -0.00067 0.00000 -0.00342 -0.00348 1.88083 A5 2.17045 0.00145 0.00000 -0.00124 -0.00170 2.16875 A6 1.71206 0.00206 0.00000 0.00712 0.00715 1.71921 A7 2.20642 -0.00125 0.00000 -0.00436 -0.00476 2.20166 A8 1.87658 -0.00067 0.00000 0.00237 0.00230 1.87888 A9 1.35744 0.00091 0.00000 0.02819 0.02823 1.38567 A10 1.87568 0.00172 0.00000 0.00223 0.00224 1.87791 A11 2.20766 -0.00257 0.00000 -0.00534 -0.00547 2.20219 A12 1.91264 -0.00444 0.00000 -0.01289 -0.01300 1.89964 A13 2.19409 0.00079 0.00000 -0.00082 -0.00137 2.19272 A14 1.67524 0.00231 0.00000 0.00795 0.00801 1.68326 A15 1.27687 0.00218 0.00000 0.03397 0.03403 1.31090 A16 1.88099 -0.00103 0.00000 -0.00098 -0.00096 1.88003 A17 2.28866 0.00108 0.00000 0.00149 0.00148 2.29014 A18 2.11251 0.00007 0.00000 -0.00048 -0.00049 2.11202 A19 1.90470 0.00039 0.00000 0.00103 0.00095 1.90565 A20 1.49364 0.00313 0.00000 0.02766 0.02776 1.52139 A21 1.81941 -0.00283 0.00000 -0.01522 -0.01531 1.80410 A22 1.59362 0.00224 0.00000 0.02401 0.02419 1.61781 A23 2.07445 -0.00073 0.00000 -0.00092 -0.00089 2.07355 A24 2.18009 0.00008 0.00000 -0.00544 -0.00642 2.17367 A25 2.01021 0.00006 0.00000 -0.00174 -0.00170 2.00851 A26 2.08451 -0.00108 0.00000 -0.00412 -0.00444 2.08007 A27 2.09291 0.00065 0.00000 -0.00062 -0.00063 2.09228 A28 2.09776 0.00023 0.00000 0.00157 0.00158 2.09934 A29 2.09807 -0.00094 0.00000 -0.00474 -0.00505 2.09302 A30 2.09914 -0.00001 0.00000 0.00186 0.00178 2.10092 A31 2.08426 0.00085 0.00000 0.00111 0.00104 2.08530 A32 1.41692 0.00443 0.00000 0.03430 0.03443 1.45135 A33 1.84351 -0.00383 0.00000 -0.02250 -0.02265 1.82086 A34 1.54460 0.00300 0.00000 0.02798 0.02817 1.57277 A35 2.07748 -0.00132 0.00000 -0.00072 -0.00062 2.07687 A36 2.18636 0.00121 0.00000 -0.00081 -0.00214 2.18422 A37 2.01649 -0.00021 0.00000 -0.00203 -0.00194 2.01455 A38 1.89269 0.00162 0.00000 0.00391 0.00399 1.89669 A39 1.85538 -0.00209 0.00000 -0.00284 -0.00278 1.85260 A40 1.98867 -0.00057 0.00000 -0.00400 -0.00427 1.98440 A41 1.85553 0.00131 0.00000 0.00098 0.00096 1.85649 A42 1.93799 0.00004 0.00000 0.00467 0.00473 1.94272 A43 1.92707 -0.00024 0.00000 -0.00264 -0.00257 1.92450 A44 1.98598 -0.00035 0.00000 -0.00339 -0.00367 1.98231 A45 1.83841 -0.00096 0.00000 0.00192 0.00194 1.84035 A46 1.91295 0.00022 0.00000 -0.00150 -0.00137 1.91158 A47 1.91289 -0.00032 0.00000 -0.00192 -0.00179 1.91110 A48 1.94642 0.00025 0.00000 0.00345 0.00348 1.94990 A49 1.85996 0.00119 0.00000 0.00164 0.00163 1.86159 D1 -0.02204 -0.00017 0.00000 -0.01053 -0.01048 -0.03251 D2 -2.95175 0.00227 0.00000 0.03285 0.03282 -2.91892 D3 1.92321 -0.00025 0.00000 -0.00603 -0.00608 1.91713 D4 3.12978 -0.00202 0.00000 -0.00504 -0.00499 3.12479 D5 0.20007 0.00042 0.00000 0.03834 0.03831 0.23838 D6 -1.20816 -0.00211 0.00000 -0.00054 -0.00059 -1.20874 D7 0.04436 -0.00079 0.00000 0.01061 0.01058 0.05494 D8 -3.10636 0.00087 0.00000 0.00572 0.00571 -3.10065 D9 -0.00782 0.00100 0.00000 0.00627 0.00625 -0.00157 D10 -3.03900 0.00154 0.00000 0.04378 0.04364 -2.99536 D11 1.79298 0.00257 0.00000 0.01104 0.01102 1.80400 D12 2.91632 -0.00108 0.00000 -0.03776 -0.03761 2.87870 D13 -0.11486 -0.00054 0.00000 -0.00026 -0.00022 -0.11508 D14 -1.56607 0.00049 0.00000 -0.03299 -0.03284 -1.59891 D15 -1.83911 -0.00077 0.00000 -0.00135 -0.00134 -1.84046 D16 1.41290 -0.00023 0.00000 0.03616 0.03604 1.44894 D17 -0.03831 0.00081 0.00000 0.00342 0.00342 -0.03489 D18 -2.97500 -0.00020 0.00000 0.00198 0.00184 -2.97315 D19 1.23697 -0.00008 0.00000 -0.00313 -0.00309 1.23388 D20 -0.79480 -0.00037 0.00000 -0.00608 -0.00591 -0.80070 D21 -1.02352 -0.00030 0.00000 0.00175 0.00157 -1.02195 D22 -3.09474 -0.00018 0.00000 -0.00335 -0.00336 -3.09810 D23 1.15668 -0.00047 0.00000 -0.00631 -0.00618 1.15050 D24 1.15209 -0.00137 0.00000 0.00367 0.00345 1.15555 D25 -0.91912 -0.00125 0.00000 -0.00144 -0.00148 -0.92061 D26 -2.95089 -0.00155 0.00000 -0.00440 -0.00430 -2.95519 D27 0.03490 -0.00150 0.00000 0.00004 0.00004 0.03495 D28 3.12702 0.00143 0.00000 0.00059 0.00057 3.12758 D29 3.06717 -0.00231 0.00000 -0.03746 -0.03742 3.02975 D30 -0.12390 0.00062 0.00000 -0.03691 -0.03689 -0.16080 D31 -1.93256 0.00197 0.00000 0.01032 0.01040 -1.92216 D32 1.15955 0.00490 0.00000 0.01087 0.01092 1.17048 D33 1.09670 -0.00042 0.00000 -0.00860 -0.00831 1.08839 D34 -3.13030 -0.00065 0.00000 -0.00068 -0.00073 -3.13103 D35 -1.10341 -0.00038 0.00000 0.00312 0.00281 -1.10060 D36 3.03326 0.00132 0.00000 -0.00603 -0.00580 3.02745 D37 -1.19375 0.00109 0.00000 0.00189 0.00178 -1.19197 D38 0.83315 0.00136 0.00000 0.00569 0.00531 0.83846 D39 -1.05859 0.00127 0.00000 -0.01222 -0.01173 -1.07032 D40 0.99759 0.00104 0.00000 -0.00430 -0.00415 0.99344 D41 3.02449 0.00131 0.00000 -0.00050 -0.00061 3.02387 D42 -0.04926 0.00142 0.00000 -0.00679 -0.00677 -0.05603 D43 3.13583 -0.00119 0.00000 -0.00735 -0.00730 3.12853 D44 1.25948 0.00053 0.00000 -0.01176 -0.01171 1.24778 D45 -1.74674 0.00217 0.00000 0.01478 0.01476 -1.73198 D46 3.07180 -0.00103 0.00000 -0.01404 -0.01398 3.05783 D47 0.06558 0.00062 0.00000 0.01250 0.01249 0.07807 D48 -0.28527 -0.00440 0.00000 -0.06102 -0.06084 -0.34611 D49 2.99169 -0.00275 0.00000 -0.03448 -0.03437 2.95732 D50 -1.20796 -0.00153 0.00000 0.00638 0.00635 -1.20161 D51 0.88759 -0.00277 0.00000 0.00335 0.00334 0.89093 D52 2.88252 -0.00178 0.00000 0.00555 0.00558 2.88810 D53 0.28466 0.00385 0.00000 0.05706 0.05688 0.34155 D54 2.38022 0.00261 0.00000 0.05403 0.05387 2.43409 D55 -1.90804 0.00360 0.00000 0.05623 0.05612 -1.85192 D56 -3.06536 0.00050 0.00000 0.01173 0.01170 -3.05366 D57 -0.96981 -0.00074 0.00000 0.00871 0.00869 -0.96112 D58 1.02512 0.00026 0.00000 0.01090 0.01093 1.03606 D59 0.05176 -0.00026 0.00000 -0.00401 -0.00396 0.04780 D60 -3.02649 0.00160 0.00000 0.02855 0.02852 -2.99797 D61 3.05760 -0.00188 0.00000 -0.03080 -0.03071 3.02689 D62 -0.02065 -0.00002 0.00000 0.00176 0.00177 -0.01888 D63 -1.26618 -0.00127 0.00000 0.01037 0.01028 -1.25591 D64 -3.06459 0.00071 0.00000 0.01778 0.01766 -3.04693 D65 0.16197 0.00544 0.00000 0.07087 0.07076 0.23273 D66 1.81261 -0.00315 0.00000 -0.02189 -0.02188 1.79072 D67 0.01420 -0.00117 0.00000 -0.01447 -0.01449 -0.00030 D68 -3.04243 0.00356 0.00000 0.03861 0.03860 -3.00382 D69 -2.89206 0.00272 0.00000 0.00110 0.00111 -2.89096 D70 -0.90311 0.00396 0.00000 0.00266 0.00270 -0.90041 D71 1.22335 0.00183 0.00000 -0.00515 -0.00508 1.21827 D72 2.02815 -0.00474 0.00000 -0.06186 -0.06186 1.96629 D73 -2.26608 -0.00350 0.00000 -0.06030 -0.06027 -2.32635 D74 -0.13963 -0.00563 0.00000 -0.06811 -0.06805 -0.20768 D75 -1.03112 -0.00010 0.00000 -0.01048 -0.01051 -1.04163 D76 0.95784 0.00114 0.00000 -0.00892 -0.00891 0.94892 D77 3.08429 -0.00099 0.00000 -0.01672 -0.01669 3.06760 D78 -0.06960 0.00091 0.00000 0.00511 0.00507 -0.06453 D79 -2.12259 0.00256 0.00000 0.00615 0.00616 -2.11644 D80 2.10525 0.00114 0.00000 0.00322 0.00316 2.10841 D81 -2.21281 -0.00084 0.00000 -0.00072 -0.00071 -2.21352 D82 2.01738 0.00081 0.00000 0.00032 0.00038 2.01776 D83 -0.03796 -0.00061 0.00000 -0.00260 -0.00262 -0.04058 D84 2.01675 -0.00234 0.00000 -0.00318 -0.00321 2.01354 D85 -0.03624 -0.00069 0.00000 -0.00214 -0.00212 -0.03836 D86 -2.09158 -0.00211 0.00000 -0.00506 -0.00512 -2.09671 Item Value Threshold Converged? Maximum Force 0.029295 0.000450 NO RMS Force 0.005187 0.000300 NO Maximum Displacement 0.105396 0.001800 NO RMS Displacement 0.024158 0.001200 NO Predicted change in Energy=-1.804503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009224 -0.167542 -0.027717 2 6 0 -0.008139 -0.090244 1.448441 3 6 0 1.309546 -0.181664 1.876446 4 6 0 2.158085 -0.319952 0.679686 5 1 0 -0.880790 -0.207525 2.059353 6 1 0 1.639152 -0.283569 2.889861 7 8 0 1.320502 -0.260948 -0.447769 8 8 0 -0.918691 -0.145489 -0.812635 9 8 0 3.350151 -0.417210 0.561055 10 6 0 -0.622258 1.961728 1.660139 11 6 0 -0.322666 1.841531 3.001570 12 6 0 1.022059 1.759845 3.398158 13 6 0 2.023757 1.857021 2.456333 14 1 0 -1.666333 1.945012 1.352292 15 1 0 -1.118124 1.659780 3.719988 16 1 0 1.278096 1.531625 4.430075 17 1 0 3.055983 1.702893 2.765973 18 6 0 1.836772 2.331094 1.031473 19 1 0 2.357847 3.290007 0.908724 20 1 0 2.365491 1.608643 0.397785 21 6 0 0.352846 2.437635 0.600514 22 1 0 0.176910 1.792530 -0.269286 23 1 0 0.091439 3.458085 0.293370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478181 0.000000 3 C 2.316288 1.388467 0.000000 4 C 2.284924 2.310039 1.473560 0.000000 5 H 2.262098 1.071676 2.198112 3.339294 0.000000 6 H 3.353039 2.197416 1.070530 2.270571 2.654361 7 O 1.397619 2.321646 2.325593 1.405767 3.336795 8 O 1.201546 2.438159 3.492493 3.424034 2.872908 9 O 3.419705 3.488907 2.439222 1.201895 4.493298 10 C 2.785401 2.152335 2.893576 3.727957 2.220781 11 C 3.648451 2.498577 2.832549 4.027068 2.323339 12 C 4.063863 2.878460 2.483488 3.606412 3.046929 13 C 3.795045 2.989362 2.236650 2.813136 3.585573 14 H 3.018828 2.626998 3.695043 4.495402 2.398005 15 H 4.314402 3.074830 3.561341 4.888387 2.510152 16 H 4.941282 3.629738 3.075284 4.274125 3.647705 17 H 4.549585 3.786829 2.718980 3.041499 4.432514 18 C 3.282189 3.072529 2.702943 2.693519 3.858272 19 H 4.293553 4.161163 3.753388 3.622730 4.903616 20 H 2.995856 3.102291 2.550815 1.960093 4.074017 21 C 2.704204 2.690625 3.066595 3.296885 3.262965 22 H 1.983654 2.555321 3.128015 3.047653 3.246769 23 H 3.641209 3.732927 4.151830 4.323636 4.183375 6 7 8 9 10 6 H 0.000000 7 O 3.352883 0.000000 8 O 4.502233 2.271661 0.000000 9 O 2.892873 2.271919 4.492646 0.000000 10 C 3.415779 3.627379 3.262338 4.758924 0.000000 11 C 2.894349 4.361004 4.341849 4.954554 1.379724 12 C 2.194245 4.354748 5.012742 4.267169 2.401092 13 C 2.217655 3.662536 4.832618 3.243999 2.765190 14 H 4.272812 4.126459 3.100980 5.601005 1.088643 15 H 3.473944 5.196758 4.882975 5.853053 2.140101 16 H 2.407810 5.196968 5.926600 4.802154 3.386572 17 H 2.443110 4.146891 5.658709 3.072952 3.849586 18 C 3.213896 3.028758 4.138451 3.172505 2.564854 19 H 4.148720 3.940234 5.049893 3.853440 3.348130 20 H 3.212239 2.302679 3.915092 2.258382 3.262645 21 C 3.781620 3.052476 3.207231 4.139509 1.516615 22 H 4.053215 2.357209 2.291613 3.954981 2.095228 23 H 4.810110 3.986363 3.902481 5.070381 2.148606 11 12 13 14 15 11 C 0.000000 12 C 1.404364 0.000000 13 C 2.408988 1.378360 0.000000 14 H 2.129851 3.383386 3.852714 0.000000 15 H 1.087158 2.166558 3.392218 2.447014 0.000000 16 H 2.167742 1.087424 2.134842 4.279403 2.502502 17 H 3.389689 2.130668 1.088634 4.935320 4.281959 18 C 2.963802 2.567349 1.513253 3.538888 4.050949 19 H 3.696382 3.212944 2.135453 4.266121 4.758490 20 H 3.749683 3.290883 2.101450 4.156902 4.814066 21 C 2.564512 2.955344 2.563809 2.210188 3.535524 22 H 3.309150 3.763707 3.293023 2.459738 4.196314 23 H 3.181050 3.659205 3.312954 2.549602 4.054462 16 17 18 19 20 16 H 0.000000 17 H 2.441198 0.000000 18 C 3.535783 2.211245 0.000000 19 H 4.081382 2.540807 1.098227 0.000000 20 H 4.177047 2.468598 1.096832 1.757300 0.000000 21 C 4.042583 3.540623 1.548907 2.200355 2.186108 22 H 4.833702 4.184483 2.176503 2.895969 2.295362 23 H 4.715053 4.240635 2.204788 2.354467 2.933028 21 22 23 21 C 0.000000 22 H 1.097118 0.000000 23 H 1.097264 1.760102 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 -1.410673 -1.087673 -0.264506 2 6 0 -0.241945 -0.709821 -1.086893 3 6 0 -0.168621 0.676561 -1.107107 4 6 0 -1.288770 1.193699 -0.301369 5 1 0 0.275076 -1.379826 -1.744367 6 1 0 0.487108 1.265883 -1.714359 7 8 0 -1.983715 0.090063 0.223245 8 8 0 -1.858679 -2.168147 0.010410 9 8 0 -1.615401 2.317737 -0.028602 10 6 0 1.311385 -1.426573 0.219238 11 6 0 2.208738 -0.779249 -0.604999 12 6 0 2.260441 0.624109 -0.592697 13 6 0 1.460693 1.333980 0.276995 14 1 0 1.220424 -2.509075 0.148129 15 1 0 2.755061 -1.341393 -1.358285 16 1 0 2.860812 1.158652 -1.325029 17 1 0 1.446298 2.420644 0.213144 18 6 0 0.708176 0.742000 1.448836 19 1 0 1.147345 1.126465 2.379115 20 1 0 -0.308740 1.149533 1.395556 21 6 0 0.666602 -0.806341 1.443855 22 1 0 -0.376944 -1.144592 1.427548 23 1 0 1.119756 -1.227661 2.350017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104842 0.9696367 0.7169044 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.9473618598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985151. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.628802817 A.U. after 13 cycles Convg = 0.5904D-08 -V/T = 2.0083 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 -0.001996523 -0.020474882 0.003910397 2 6 -0.001412989 -0.009272720 -0.001458192 3 6 0.002257939 -0.016805659 -0.006776443 4 6 -0.002243244 -0.017796447 0.005764690 5 1 -0.002776616 -0.019812773 -0.006801010 6 1 0.004397099 -0.024609171 -0.005599297 7 8 0.000301965 -0.001406311 -0.001075941 8 8 -0.001136046 -0.001671654 -0.001041487 9 8 0.001423312 -0.003442510 -0.000248636 10 6 0.002028890 0.004819733 -0.000583814 11 6 0.001961037 0.024843935 0.009257614 12 6 -0.002907549 0.033570368 0.008498782 13 6 -0.003756397 -0.000290199 -0.002511135 14 1 0.000204634 -0.001467803 -0.000503520 15 1 0.000164977 -0.000820037 0.000022416 16 1 -0.000404832 -0.001068764 -0.000004510 17 1 -0.000178210 -0.001299450 -0.000410251 18 6 0.002354449 0.010136972 0.002480430 19 1 -0.001444475 0.000870121 0.000005686 20 1 0.002119275 0.021029439 -0.002118181 21 6 -0.001280044 0.003700093 -0.000348618 22 1 0.001699615 0.020493069 -0.002425047 23 1 0.000623734 0.000774651 0.001966065 ------------------------------------------------------------------- Cartesian Forces: Max 0.033570368 RMS 0.008787905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023531538 RMS 0.004071766 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 --- -0.01262 0.00111 0.01018 0.01174 0.01309 Eigenvalues --- 0.01420 0.01737 0.01804 0.02009 0.02165 Eigenvalues --- 0.02422 0.02736 0.02878 0.03203 0.03586 Eigenvalues --- 0.03692 0.03889 0.04096 0.04503 0.04578 Eigenvalues --- 0.05065 0.05530 0.06060 0.06543 0.07775 Eigenvalues --- 0.08188 0.08965 0.09378 0.10088 0.10684 Eigenvalues --- 0.11847 0.12013 0.12225 0.12902 0.13606 Eigenvalues --- 0.14752 0.18094 0.18633 0.19523 0.21830 Eigenvalues --- 0.22256 0.23954 0.24962 0.25536 0.28171 Eigenvalues --- 0.29054 0.30764 0.32028 0.32076 0.32714 Eigenvalues --- 0.35015 0.35706 0.35745 0.35769 0.35876 Eigenvalues --- 0.37524 0.37698 0.38019 0.44484 0.48659 Eigenvalues --- 0.51512 0.92809 0.93840 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.43881 -0.41195 0.20511 -0.19818 0.19165 D74 D30 D10 D72 D55 1 -0.19104 -0.17967 0.16793 -0.16175 0.16055 RFO step: Lambda0=1.377353429D-03 Lambda=-3.54082352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.02391043 RMS(Int)= 0.00028764 Iteration 2 RMS(Cart)= 0.00027452 RMS(Int)= 0.00017320 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79336 0.00014 0.00000 -0.00062 -0.00058 2.79278 R2 2.64112 0.00150 0.00000 0.00095 0.00088 2.64200 R3 2.27059 0.00151 0.00000 0.00035 0.00035 2.27095 R4 3.74856 0.02145 0.00000 0.13615 0.13629 3.88485 R5 2.62382 0.00066 0.00000 0.00615 0.00598 2.62980 R6 2.02517 -0.00062 0.00000 0.00152 0.00151 2.02668 R7 4.06732 0.01578 0.00000 0.02226 0.02189 4.08921 R8 2.78462 -0.00097 0.00000 -0.00245 -0.00242 2.78221 R9 2.02301 -0.00056 0.00000 0.00127 0.00127 2.02428 R10 4.22666 0.01649 0.00000 0.01994 0.01960 4.24625 R11 2.65651 0.00125 0.00000 0.00024 0.00017 2.65668 R12 2.27125 0.00171 0.00000 0.00037 0.00037 2.27162 R13 3.70404 0.02302 0.00000 0.13833 0.13843 3.84247 R14 4.39047 0.01925 0.00000 0.13287 0.13308 4.52355 R15 4.14652 0.02353 0.00000 0.16510 0.16531 4.31183 R16 2.60730 0.00039 0.00000 0.00526 0.00523 2.61253 R17 2.05724 -0.00003 0.00000 -0.00014 -0.00014 2.05710 R18 2.86599 -0.00087 0.00000 -0.00088 -0.00092 2.86507 R19 2.65386 0.00013 0.00000 -0.00322 -0.00306 2.65080 R20 2.05443 0.00003 0.00000 0.00015 0.00015 2.05458 R21 2.60472 -0.00105 0.00000 0.00315 0.00319 2.60792 R22 2.05493 0.00012 0.00000 0.00003 0.00003 2.05497 R23 2.05722 -0.00010 0.00000 -0.00022 -0.00022 2.05700 R24 2.85963 -0.00100 0.00000 -0.00074 -0.00073 2.85891 R25 2.07535 0.00007 0.00000 -0.00048 -0.00048 2.07487 R26 2.07271 0.00023 0.00000 -0.00138 -0.00133 2.07139 R27 2.92701 -0.00083 0.00000 0.00111 0.00121 2.92822 R28 2.07325 0.00032 0.00000 -0.00150 -0.00144 2.07182 R29 2.07353 0.00002 0.00000 -0.00026 -0.00026 2.07327 A1 1.87857 -0.00023 0.00000 0.00084 0.00088 1.87944 A2 2.28096 0.00033 0.00000 0.00017 0.00015 2.28111 A3 2.12355 -0.00009 0.00000 -0.00108 -0.00110 2.12245 A4 1.88083 -0.00045 0.00000 -0.00278 -0.00283 1.87800 A5 2.16875 0.00069 0.00000 -0.00499 -0.00541 2.16334 A6 1.71921 0.00123 0.00000 0.00632 0.00634 1.72555 A7 2.20166 -0.00073 0.00000 -0.00283 -0.00324 2.19843 A8 1.87888 -0.00041 0.00000 0.00197 0.00190 1.88079 A9 1.38567 0.00106 0.00000 0.02809 0.02814 1.41381 A10 1.87791 0.00124 0.00000 0.00150 0.00150 1.87942 A11 2.20219 -0.00153 0.00000 -0.00217 -0.00236 2.19984 A12 1.89964 -0.00305 0.00000 -0.01069 -0.01079 1.88885 A13 2.19272 0.00018 0.00000 -0.00481 -0.00534 2.18738 A14 1.68326 0.00138 0.00000 0.00701 0.00706 1.69032 A15 1.31090 0.00194 0.00000 0.03396 0.03404 1.34494 A16 1.88003 -0.00069 0.00000 -0.00066 -0.00063 1.87940 A17 2.29014 0.00067 0.00000 0.00051 0.00050 2.29064 A18 2.11202 0.00010 0.00000 0.00021 0.00019 2.11221 A19 1.90565 0.00017 0.00000 0.00053 0.00046 1.90611 A20 1.52139 0.00238 0.00000 0.02649 0.02666 1.54806 A21 1.80410 -0.00205 0.00000 -0.01385 -0.01395 1.79015 A22 1.61781 0.00177 0.00000 0.02164 0.02182 1.63963 A23 2.07355 -0.00035 0.00000 0.00012 0.00013 2.07369 A24 2.17367 -0.00037 0.00000 -0.00884 -0.00969 2.16398 A25 2.00851 0.00013 0.00000 -0.00057 -0.00055 2.00797 A26 2.08007 -0.00058 0.00000 -0.00314 -0.00344 2.07663 A27 2.09228 0.00047 0.00000 -0.00012 -0.00010 2.09218 A28 2.09934 -0.00008 0.00000 -0.00012 -0.00008 2.09926 A29 2.09302 -0.00063 0.00000 -0.00410 -0.00441 2.08861 A30 2.10092 -0.00020 0.00000 0.00020 0.00016 2.10108 A31 2.08530 0.00069 0.00000 0.00134 0.00129 2.08658 A32 1.45135 0.00334 0.00000 0.03303 0.03325 1.48460 A33 1.82086 -0.00269 0.00000 -0.01979 -0.01993 1.80094 A34 1.57277 0.00232 0.00000 0.02560 0.02581 1.59858 A35 2.07687 -0.00068 0.00000 0.00074 0.00079 2.07766 A36 2.18422 0.00031 0.00000 -0.00578 -0.00697 2.17724 A37 2.01455 -0.00006 0.00000 -0.00062 -0.00057 2.01398 A38 1.89669 0.00088 0.00000 0.00166 0.00176 1.89844 A39 1.85260 -0.00100 0.00000 0.00126 0.00129 1.85389 A40 1.98440 -0.00031 0.00000 -0.00303 -0.00329 1.98111 A41 1.85649 0.00077 0.00000 -0.00034 -0.00035 1.85614 A42 1.94272 0.00006 0.00000 0.00275 0.00279 1.94551 A43 1.92450 -0.00037 0.00000 -0.00219 -0.00207 1.92243 A44 1.98231 -0.00019 0.00000 -0.00296 -0.00323 1.97908 A45 1.84035 -0.00020 0.00000 0.00538 0.00539 1.84574 A46 1.91158 -0.00015 0.00000 -0.00318 -0.00306 1.90852 A47 1.91110 -0.00028 0.00000 -0.00070 -0.00057 1.91054 A48 1.94990 0.00015 0.00000 0.00142 0.00143 1.95133 A49 1.86159 0.00070 0.00000 0.00049 0.00049 1.86208 D1 -0.03251 -0.00026 0.00000 -0.00998 -0.00992 -0.04243 D2 -2.91892 0.00182 0.00000 0.03184 0.03172 -2.88720 D3 1.91713 -0.00034 0.00000 -0.00608 -0.00611 1.91102 D4 3.12479 -0.00144 0.00000 -0.00500 -0.00493 3.11986 D5 0.23838 0.00064 0.00000 0.03682 0.03671 0.27509 D6 -1.20874 -0.00152 0.00000 -0.00110 -0.00112 -1.20986 D7 0.05494 -0.00038 0.00000 0.01065 0.01060 0.06554 D8 -3.10065 0.00067 0.00000 0.00623 0.00617 -3.09448 D9 -0.00157 0.00077 0.00000 0.00544 0.00542 0.00385 D10 -2.99536 0.00150 0.00000 0.04466 0.04457 -2.95079 D11 1.80400 0.00162 0.00000 0.00967 0.00964 1.81364 D12 2.87870 -0.00109 0.00000 -0.03779 -0.03769 2.84101 D13 -0.11508 -0.00036 0.00000 0.00143 0.00146 -0.11362 D14 -1.59891 -0.00024 0.00000 -0.03357 -0.03347 -1.63238 D15 -1.84046 -0.00026 0.00000 -0.00136 -0.00135 -1.84181 D16 1.44894 0.00047 0.00000 0.03786 0.03780 1.48674 D17 -0.03489 0.00059 0.00000 0.00286 0.00287 -0.03202 D18 -2.97315 0.00001 0.00000 0.00277 0.00268 -2.97048 D19 1.23388 -0.00006 0.00000 -0.00278 -0.00274 1.23114 D20 -0.80070 -0.00036 0.00000 -0.00607 -0.00591 -0.80661 D21 -1.02195 -0.00011 0.00000 0.00285 0.00272 -1.01923 D22 -3.09810 -0.00018 0.00000 -0.00270 -0.00270 -3.10080 D23 1.15050 -0.00047 0.00000 -0.00599 -0.00587 1.14463 D24 1.15555 -0.00059 0.00000 0.00710 0.00691 1.16245 D25 -0.92061 -0.00066 0.00000 0.00154 0.00149 -0.91912 D26 -2.95519 -0.00096 0.00000 -0.00174 -0.00168 -2.95687 D27 0.03495 -0.00102 0.00000 0.00090 0.00088 0.03582 D28 3.12758 0.00108 0.00000 0.00242 0.00236 3.12995 D29 3.02975 -0.00193 0.00000 -0.03777 -0.03761 2.99215 D30 -0.16080 0.00017 0.00000 -0.03624 -0.03612 -0.19692 D31 -1.92216 0.00142 0.00000 0.00933 0.00940 -1.91277 D32 1.17048 0.00353 0.00000 0.01086 0.01088 1.18136 D33 1.08839 -0.00047 0.00000 -0.00874 -0.00852 1.07987 D34 -3.13103 -0.00042 0.00000 -0.00055 -0.00060 -3.13164 D35 -1.10060 -0.00017 0.00000 0.00357 0.00330 -1.09730 D36 3.02745 0.00067 0.00000 -0.00694 -0.00678 3.02068 D37 -1.19197 0.00072 0.00000 0.00125 0.00114 -1.19083 D38 0.83846 0.00097 0.00000 0.00537 0.00504 0.84350 D39 -1.07032 0.00042 0.00000 -0.01533 -0.01490 -1.08522 D40 0.99344 0.00047 0.00000 -0.00714 -0.00699 0.98645 D41 3.02387 0.00072 0.00000 -0.00302 -0.00308 3.02079 D42 -0.05603 0.00087 0.00000 -0.00731 -0.00725 -0.06328 D43 3.12853 -0.00100 0.00000 -0.00866 -0.00857 3.11996 D44 1.24778 0.00024 0.00000 -0.01145 -0.01144 1.23633 D45 -1.73198 0.00159 0.00000 0.01218 0.01212 -1.71985 D46 3.05783 -0.00081 0.00000 -0.01261 -0.01255 3.04528 D47 0.07807 0.00054 0.00000 0.01102 0.01102 0.08909 D48 -0.34611 -0.00355 0.00000 -0.05624 -0.05604 -0.40215 D49 2.95732 -0.00220 0.00000 -0.03261 -0.03248 2.92485 D50 -1.20161 -0.00096 0.00000 0.00593 0.00591 -1.19571 D51 0.89093 -0.00155 0.00000 0.00694 0.00693 0.89786 D52 2.88810 -0.00090 0.00000 0.00880 0.00884 2.89694 D53 0.34155 0.00313 0.00000 0.05274 0.05254 0.39408 D54 2.43409 0.00255 0.00000 0.05374 0.05356 2.48765 D55 -1.85192 0.00319 0.00000 0.05560 0.05547 -1.79645 D56 -3.05366 0.00042 0.00000 0.01071 0.01067 -3.04299 D57 -0.96112 -0.00016 0.00000 0.01171 0.01170 -0.94942 D58 1.03606 0.00048 0.00000 0.01358 0.01360 1.04966 D59 0.04780 -0.00028 0.00000 -0.00484 -0.00482 0.04299 D60 -2.99797 0.00136 0.00000 0.02603 0.02596 -2.97201 D61 3.02689 -0.00158 0.00000 -0.02857 -0.02849 2.99840 D62 -0.01888 0.00006 0.00000 0.00230 0.00229 -0.01659 D63 -1.25591 -0.00064 0.00000 0.01154 0.01155 -1.24436 D64 -3.04693 0.00063 0.00000 0.01630 0.01619 -3.03073 D65 0.23273 0.00456 0.00000 0.06788 0.06770 0.30043 D66 1.79072 -0.00232 0.00000 -0.01910 -0.01903 1.77169 D67 -0.00030 -0.00105 0.00000 -0.01435 -0.01438 -0.01468 D68 -3.00382 0.00289 0.00000 0.03723 0.03712 -2.96670 D69 -2.89096 0.00158 0.00000 -0.00297 -0.00300 -2.89396 D70 -0.90041 0.00239 0.00000 -0.00196 -0.00194 -0.90235 D71 1.21827 0.00105 0.00000 -0.00566 -0.00563 1.21264 D72 1.96629 -0.00413 0.00000 -0.06230 -0.06221 1.90407 D73 -2.32635 -0.00332 0.00000 -0.06128 -0.06115 -2.38750 D74 -0.20768 -0.00467 0.00000 -0.06499 -0.06484 -0.27252 D75 -1.04163 -0.00028 0.00000 -0.01247 -0.01251 -1.05413 D76 0.94892 0.00053 0.00000 -0.01145 -0.01144 0.93748 D77 3.06760 -0.00081 0.00000 -0.01516 -0.01513 3.05246 D78 -0.06453 0.00073 0.00000 0.00526 0.00525 -0.05929 D79 -2.11644 0.00128 0.00000 0.00083 0.00087 -2.11557 D80 2.10841 0.00050 0.00000 -0.00020 -0.00024 2.10816 D81 -2.21352 -0.00026 0.00000 0.00320 0.00323 -2.21029 D82 2.01776 0.00030 0.00000 -0.00123 -0.00115 2.01662 D83 -0.04058 -0.00049 0.00000 -0.00225 -0.00226 -0.04284 D84 2.01354 -0.00103 0.00000 0.00330 0.00325 2.01679 D85 -0.03836 -0.00047 0.00000 -0.00113 -0.00112 -0.03949 D86 -2.09671 -0.00126 0.00000 -0.00216 -0.00223 -2.09894 Item Value Threshold Converged? Maximum Force 0.023532 0.000450 NO RMS Force 0.004072 0.000300 NO Maximum Displacement 0.105887 0.001800 NO RMS Displacement 0.023939 0.001200 NO Predicted change in Energy=-1.436462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008805 -0.195183 -0.029955 2 6 0 -0.007119 -0.107016 1.445287 3 6 0 1.314164 -0.204345 1.871168 4 6 0 2.160089 -0.349170 0.674904 5 1 0 -0.877574 -0.251392 2.054930 6 1 0 1.642243 -0.339602 2.881885 7 8 0 1.321060 -0.287191 -0.451426 8 8 0 -0.918515 -0.177535 -0.814988 9 8 0 3.351506 -0.454662 0.554817 10 6 0 -0.618395 1.957976 1.656698 11 6 0 -0.322409 1.874660 3.004558 12 6 0 1.020457 1.793318 3.401779 13 6 0 2.018766 1.849171 2.450571 14 1 0 -1.661230 1.929328 1.345803 15 1 0 -1.118477 1.699131 3.723970 16 1 0 1.275851 1.569470 4.434829 17 1 0 3.049851 1.680856 2.756194 18 6 0 1.835672 2.356768 1.037210 19 1 0 2.352140 3.320621 0.938240 20 1 0 2.368765 1.652938 0.387644 21 6 0 0.351152 2.461859 0.605639 22 1 0 0.182684 1.836453 -0.278943 23 1 0 0.080535 3.486835 0.323015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477875 0.000000 3 C 2.316160 1.391631 0.000000 4 C 2.285746 2.312773 1.472281 0.000000 5 H 2.259350 1.072473 2.199931 3.337878 0.000000 6 H 3.350467 2.199615 1.071205 2.266941 2.653509 7 O 1.398085 2.322508 2.324081 1.405855 3.334230 8 O 1.201732 2.438126 3.492994 3.424476 2.871160 9 O 3.420669 3.492013 2.438483 1.202092 4.491856 10 C 2.802230 2.163919 2.907992 3.742568 2.259882 11 C 3.686578 2.541214 2.878403 4.066387 2.393761 12 C 4.097598 2.914625 2.533711 3.650323 3.097960 13 C 3.800452 2.990230 2.247021 2.829429 3.599678 14 H 3.022708 2.625391 3.698856 4.499348 2.423328 15 H 4.348764 3.112825 3.601921 4.923549 2.578423 16 H 4.969772 3.659779 3.117731 4.312783 3.690081 17 H 4.542854 3.776245 2.711063 3.040468 4.432834 18 C 3.324663 3.103649 2.743494 2.749292 3.898711 19 H 4.344231 4.191885 3.791192 3.684236 4.943412 20 H 3.040193 3.140203 2.600486 2.033346 4.116434 21 C 2.755616 2.726259 3.104448 3.343491 3.312391 22 H 2.055775 2.605009 3.173025 3.097887 3.306086 23 H 3.699977 3.766025 4.188488 4.377591 4.229874 6 7 8 9 10 6 H 0.000000 7 O 3.349159 0.000000 8 O 4.500068 2.271540 0.000000 9 O 2.889647 2.272286 4.492910 0.000000 10 C 3.448251 3.639566 3.280199 4.774419 0.000000 11 C 2.962746 4.395271 4.376731 4.992456 1.382489 12 C 2.281722 4.389312 5.042320 4.311890 2.399636 13 C 2.262416 3.670480 4.837255 3.267679 2.756210 14 H 4.291914 4.127595 3.107976 5.606834 1.088568 15 H 3.533711 5.227881 4.915688 5.887538 2.142591 16 H 2.488059 5.227306 5.952130 4.843547 3.384837 17 H 2.465645 4.141346 5.652865 3.081800 3.839494 18 C 3.272713 3.077560 4.175987 3.230262 2.562274 19 H 4.204633 4.001325 5.099813 3.924094 3.346201 20 H 3.274032 2.359199 3.950083 2.331460 3.259857 21 C 3.833588 3.100868 3.255247 4.184591 1.516128 22 H 4.105650 2.415681 2.357145 3.998225 2.098381 23 H 4.860902 4.047460 3.964941 5.127220 2.145838 11 12 13 14 15 11 C 0.000000 12 C 1.402743 0.000000 13 C 2.405962 1.380050 0.000000 14 H 2.132345 3.381860 3.843086 0.000000 15 H 1.087239 2.165114 3.389152 2.450153 0.000000 16 H 2.166392 1.087441 2.137156 4.277619 2.500988 17 H 3.386943 2.132573 1.088518 4.923944 4.279239 18 C 2.959764 2.563833 1.512868 3.536419 4.046995 19 H 3.676096 3.189837 2.136223 4.267194 4.736529 20 H 3.760295 3.304943 2.101589 4.151544 4.826392 21 C 2.559941 2.951832 2.561269 2.209324 3.530658 22 H 3.322342 3.775108 3.289622 2.459359 4.211317 23 H 3.154702 3.637340 3.311372 2.550621 4.024924 16 17 18 19 20 16 H 0.000000 17 H 2.444852 0.000000 18 C 3.532288 2.210428 0.000000 19 H 4.055991 2.545699 1.097974 0.000000 20 H 4.192987 2.464688 1.096130 1.756303 0.000000 21 C 4.039075 3.538054 1.549547 2.202737 2.184636 22 H 4.846230 4.178147 2.176087 2.896693 2.292807 23 H 4.691704 4.242494 2.206271 2.359305 2.933147 21 22 23 21 C 0.000000 22 H 1.096357 0.000000 23 H 1.097127 1.759701 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 -1.418277 -1.100336 -0.255485 2 6 0 -0.263509 -0.708413 -1.090364 3 6 0 -0.211282 0.682094 -1.110297 4 6 0 -1.324491 1.183263 -0.287370 5 1 0 0.228830 -1.367069 -1.778822 6 1 0 0.402776 1.280601 -1.752326 7 8 0 -1.994379 0.069541 0.248636 8 8 0 -1.852286 -2.186157 0.021626 9 8 0 -1.664019 2.302692 -0.010559 10 6 0 1.330219 -1.410496 0.194025 11 6 0 2.233810 -0.756238 -0.622520 12 6 0 2.271824 0.645912 -0.607736 13 6 0 1.448272 1.342552 0.253073 14 1 0 1.239170 -2.492346 0.114715 15 1 0 2.776224 -1.311337 -1.383927 16 1 0 2.855947 1.188116 -1.347563 17 1 0 1.409064 2.428176 0.184130 18 6 0 0.754735 0.743466 1.456764 19 1 0 1.229381 1.131674 2.367563 20 1 0 -0.267659 1.138629 1.449181 21 6 0 0.728198 -0.805825 1.447255 22 1 0 -0.311141 -1.153610 1.475879 23 1 0 1.225892 -1.227322 2.329484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2072519 0.9511702 0.7082729 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.2702904425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.643345297 A.U. after 13 cycles Convg = 0.5047D-08 -V/T = 2.0085 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 -0.001614227 -0.016616023 0.002774990 2 6 -0.000092310 -0.006178615 -0.000051497 3 6 0.000319611 -0.010884717 -0.004589731 4 6 -0.001653143 -0.014315172 0.004145570 5 1 -0.002682241 -0.016626689 -0.005905591 6 1 0.004177010 -0.020582885 -0.004484422 7 8 0.000189835 -0.000836999 -0.000660938 8 8 -0.000743484 -0.001079662 -0.000615657 9 8 0.000835013 -0.002428737 -0.000095778 10 6 0.001305576 0.003928127 -0.000162842 11 6 0.001280976 0.019846595 0.006589495 12 6 -0.001782796 0.027149562 0.006556511 13 6 -0.002659067 -0.000639428 -0.001857613 14 1 0.000164785 -0.001394013 -0.000396860 15 1 0.000164178 -0.000550881 0.000096628 16 1 -0.000398247 -0.000797629 0.000029092 17 1 -0.000172773 -0.001123711 -0.000303998 18 6 0.001839708 0.006211675 0.002019608 19 1 -0.001518504 0.000859104 0.000310076 20 1 0.002291847 0.017244631 -0.002166646 21 6 -0.001036951 0.001109928 -0.000561960 22 1 0.001073172 0.016995866 -0.002585850 23 1 0.000712031 0.000709671 0.001917411 ------------------------------------------------------------------- Cartesian Forces: Max 0.027149562 RMS 0.007013603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018643957 RMS 0.003160722 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 --- -0.01194 0.00112 0.01018 0.01172 0.01309 Eigenvalues --- 0.01418 0.01714 0.01803 0.02002 0.02156 Eigenvalues --- 0.02291 0.02718 0.02877 0.03201 0.03583 Eigenvalues --- 0.03676 0.03811 0.04082 0.04464 0.04552 Eigenvalues --- 0.05050 0.05509 0.05952 0.06503 0.07733 Eigenvalues --- 0.08176 0.08892 0.09359 0.10029 0.10656 Eigenvalues --- 0.11772 0.11949 0.12107 0.12828 0.13507 Eigenvalues --- 0.14710 0.18026 0.18585 0.19474 0.21806 Eigenvalues --- 0.22238 0.23928 0.24923 0.25492 0.28146 Eigenvalues --- 0.29035 0.30716 0.32017 0.32073 0.32712 Eigenvalues --- 0.34988 0.35702 0.35742 0.35768 0.35870 Eigenvalues --- 0.37490 0.37666 0.37995 0.44368 0.48604 Eigenvalues --- 0.51383 0.92807 0.93834 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.44230 -0.41730 0.20288 -0.19618 0.19002 D74 D30 D10 D72 D55 1 -0.18868 -0.17918 0.16533 -0.15937 0.15811 RFO step: Lambda0=9.273963003D-04 Lambda=-2.71687152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.02367953 RMS(Int)= 0.00029094 Iteration 2 RMS(Cart)= 0.00028260 RMS(Int)= 0.00016358 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79278 0.00015 0.00000 0.00047 0.00050 2.79328 R2 2.64200 0.00095 0.00000 0.00055 0.00048 2.64248 R3 2.27095 0.00095 0.00000 0.00022 0.00022 2.27116 R4 3.88485 0.01681 0.00000 0.13540 0.13557 4.02042 R5 2.62980 0.00021 0.00000 0.00407 0.00391 2.63371 R6 2.02668 -0.00021 0.00000 0.00189 0.00187 2.02855 R7 4.08921 0.01179 0.00000 0.02415 0.02376 4.11297 R8 2.78221 -0.00073 0.00000 -0.00095 -0.00091 2.78130 R9 2.02428 -0.00010 0.00000 0.00178 0.00177 2.02606 R10 4.24625 0.01229 0.00000 0.02051 0.02011 4.26636 R11 2.65668 0.00080 0.00000 -0.00026 -0.00033 2.65635 R12 2.27162 0.00105 0.00000 0.00020 0.00020 2.27183 R13 3.84247 0.01784 0.00000 0.13747 0.13760 3.98007 R14 4.52355 0.01541 0.00000 0.13493 0.13515 4.65871 R15 4.31183 0.01864 0.00000 0.16574 0.16597 4.47780 R16 2.61253 0.00009 0.00000 0.00407 0.00404 2.61657 R17 2.05710 -0.00001 0.00000 -0.00015 -0.00015 2.05694 R18 2.86507 -0.00045 0.00000 -0.00079 -0.00083 2.86423 R19 2.65080 0.00046 0.00000 -0.00074 -0.00059 2.65021 R20 2.05458 0.00003 0.00000 0.00021 0.00021 2.05479 R21 2.60792 -0.00070 0.00000 0.00272 0.00274 2.61065 R22 2.05497 0.00010 0.00000 0.00009 0.00009 2.05506 R23 2.05700 -0.00007 0.00000 -0.00030 -0.00030 2.05670 R24 2.85891 -0.00054 0.00000 -0.00043 -0.00045 2.85846 R25 2.07487 0.00001 0.00000 -0.00025 -0.00025 2.07462 R26 2.07139 0.00022 0.00000 -0.00134 -0.00128 2.07011 R27 2.92822 -0.00045 0.00000 0.00176 0.00185 2.93007 R28 2.07182 0.00030 0.00000 -0.00121 -0.00114 2.07068 R29 2.07327 -0.00001 0.00000 -0.00002 -0.00002 2.07325 A1 1.87944 -0.00017 0.00000 0.00087 0.00090 1.88034 A2 2.28111 0.00018 0.00000 -0.00046 -0.00047 2.28064 A3 2.12245 0.00000 0.00000 -0.00048 -0.00050 2.12195 A4 1.87800 -0.00030 0.00000 -0.00233 -0.00236 1.87564 A5 2.16334 0.00016 0.00000 -0.00868 -0.00905 2.15430 A6 1.72555 0.00068 0.00000 0.00538 0.00539 1.73094 A7 2.19843 -0.00035 0.00000 -0.00106 -0.00148 2.19695 A8 1.88079 -0.00024 0.00000 0.00154 0.00148 1.88226 A9 1.41381 0.00111 0.00000 0.02822 0.02828 1.44208 A10 1.87942 0.00086 0.00000 0.00094 0.00093 1.88035 A11 2.19984 -0.00080 0.00000 0.00073 0.00047 2.20031 A12 1.88885 -0.00204 0.00000 -0.00859 -0.00868 1.88017 A13 2.18738 -0.00022 0.00000 -0.00895 -0.00945 2.17793 A14 1.69032 0.00078 0.00000 0.00644 0.00648 1.69680 A15 1.34494 0.00171 0.00000 0.03417 0.03426 1.37920 A16 1.87940 -0.00043 0.00000 -0.00017 -0.00014 1.87925 A17 2.29064 0.00037 0.00000 -0.00041 -0.00042 2.29022 A18 2.11221 0.00012 0.00000 0.00068 0.00066 2.11286 A19 1.90611 0.00006 0.00000 0.00000 -0.00007 1.90604 A20 1.54806 0.00179 0.00000 0.02491 0.02512 1.57317 A21 1.79015 -0.00143 0.00000 -0.01212 -0.01222 1.77794 A22 1.63963 0.00134 0.00000 0.01888 0.01904 1.65867 A23 2.07369 -0.00011 0.00000 0.00082 0.00082 2.07450 A24 2.16398 -0.00062 0.00000 -0.01157 -0.01227 2.15171 A25 2.00797 0.00018 0.00000 0.00076 0.00077 2.00874 A26 2.07663 -0.00027 0.00000 -0.00219 -0.00247 2.07416 A27 2.09218 0.00035 0.00000 0.00047 0.00052 2.09270 A28 2.09926 -0.00024 0.00000 -0.00153 -0.00147 2.09779 A29 2.08861 -0.00043 0.00000 -0.00357 -0.00387 2.08474 A30 2.10108 -0.00030 0.00000 -0.00133 -0.00134 2.09974 A31 2.08658 0.00057 0.00000 0.00183 0.00180 2.08839 A32 1.48460 0.00250 0.00000 0.03133 0.03159 1.51619 A33 1.80094 -0.00182 0.00000 -0.01662 -0.01674 1.78419 A34 1.59858 0.00173 0.00000 0.02266 0.02286 1.62144 A35 2.07766 -0.00029 0.00000 0.00169 0.00170 2.07936 A36 2.17724 -0.00023 0.00000 -0.00970 -0.01071 2.16653 A37 2.01398 0.00003 0.00000 0.00057 0.00058 2.01457 A38 1.89844 0.00037 0.00000 -0.00086 -0.00075 1.89769 A39 1.85389 -0.00027 0.00000 0.00528 0.00529 1.85918 A40 1.98111 -0.00013 0.00000 -0.00213 -0.00237 1.97873 A41 1.85614 0.00041 0.00000 -0.00125 -0.00126 1.85488 A42 1.94551 0.00000 0.00000 0.00015 0.00017 1.94567 A43 1.92243 -0.00035 0.00000 -0.00091 -0.00079 1.92164 A44 1.97908 -0.00008 0.00000 -0.00229 -0.00253 1.97655 A45 1.84574 0.00031 0.00000 0.00905 0.00905 1.85479 A46 1.90852 -0.00038 0.00000 -0.00514 -0.00505 1.90347 A47 1.91054 -0.00019 0.00000 0.00108 0.00120 1.91173 A48 1.95133 0.00003 0.00000 -0.00124 -0.00126 1.95007 A49 1.86208 0.00035 0.00000 -0.00076 -0.00074 1.86133 D1 -0.04243 -0.00027 0.00000 -0.00898 -0.00892 -0.05135 D2 -2.88720 0.00146 0.00000 0.03103 0.03083 -2.85637 D3 1.91102 -0.00034 0.00000 -0.00581 -0.00583 1.90520 D4 3.11986 -0.00102 0.00000 -0.00501 -0.00493 3.11493 D5 0.27509 0.00071 0.00000 0.03499 0.03481 0.30991 D6 -1.20986 -0.00109 0.00000 -0.00185 -0.00184 -1.21170 D7 0.06554 -0.00014 0.00000 0.01036 0.01029 0.07583 D8 -3.09448 0.00052 0.00000 0.00683 0.00674 -3.08774 D9 0.00385 0.00056 0.00000 0.00418 0.00416 0.00801 D10 -2.95079 0.00146 0.00000 0.04585 0.04584 -2.90495 D11 1.81364 0.00097 0.00000 0.00833 0.00831 1.82195 D12 2.84101 -0.00110 0.00000 -0.03851 -0.03847 2.80255 D13 -0.11362 -0.00020 0.00000 0.00316 0.00321 -0.11042 D14 -1.63238 -0.00069 0.00000 -0.03436 -0.03432 -1.66670 D15 -1.84181 0.00002 0.00000 -0.00157 -0.00156 -1.84337 D16 1.48674 0.00092 0.00000 0.04011 0.04011 1.52685 D17 -0.03202 0.00043 0.00000 0.00259 0.00259 -0.02943 D18 -2.97048 0.00014 0.00000 0.00355 0.00350 -2.96698 D19 1.23114 -0.00003 0.00000 -0.00213 -0.00209 1.22905 D20 -0.80661 -0.00033 0.00000 -0.00600 -0.00586 -0.81247 D21 -1.01923 0.00002 0.00000 0.00366 0.00357 -1.01566 D22 -3.10080 -0.00016 0.00000 -0.00203 -0.00202 -3.10282 D23 1.14463 -0.00046 0.00000 -0.00589 -0.00579 1.13885 D24 1.16245 -0.00005 0.00000 0.01050 0.01034 1.17279 D25 -0.91912 -0.00023 0.00000 0.00481 0.00475 -0.91437 D26 -2.95687 -0.00053 0.00000 0.00095 0.00098 -2.95589 D27 0.03582 -0.00066 0.00000 0.00201 0.00197 0.03779 D28 3.12995 0.00085 0.00000 0.00445 0.00435 3.13430 D29 2.99215 -0.00163 0.00000 -0.03799 -0.03772 2.95443 D30 -0.19692 -0.00012 0.00000 -0.03555 -0.03533 -0.23225 D31 -1.91277 0.00102 0.00000 0.00853 0.00857 -1.90420 D32 1.18136 0.00253 0.00000 0.01097 0.01095 1.19231 D33 1.07987 -0.00047 0.00000 -0.00886 -0.00870 1.07117 D34 -3.13164 -0.00027 0.00000 -0.00073 -0.00079 -3.13242 D35 -1.09730 -0.00002 0.00000 0.00364 0.00340 -1.09390 D36 3.02068 0.00025 0.00000 -0.00748 -0.00737 3.01330 D37 -1.19083 0.00046 0.00000 0.00065 0.00054 -1.19029 D38 0.84350 0.00070 0.00000 0.00503 0.00473 0.84823 D39 -1.08522 -0.00015 0.00000 -0.01838 -0.01801 -1.10323 D40 0.98645 0.00005 0.00000 -0.01025 -0.01009 0.97636 D41 3.02079 0.00029 0.00000 -0.00587 -0.00590 3.01489 D42 -0.06328 0.00050 0.00000 -0.00777 -0.00770 -0.07097 D43 3.11996 -0.00084 0.00000 -0.00988 -0.00976 3.11020 D44 1.23633 0.00005 0.00000 -0.01099 -0.01103 1.22530 D45 -1.71985 0.00109 0.00000 0.00888 0.00879 -1.71107 D46 3.04528 -0.00060 0.00000 -0.01084 -0.01078 3.03449 D47 0.08909 0.00044 0.00000 0.00903 0.00903 0.09812 D48 -0.40215 -0.00275 0.00000 -0.05029 -0.05009 -0.45224 D49 2.92485 -0.00171 0.00000 -0.03042 -0.03027 2.89457 D50 -1.19571 -0.00057 0.00000 0.00533 0.00530 -1.19041 D51 0.89786 -0.00064 0.00000 0.01132 0.01132 0.90918 D52 2.89694 -0.00025 0.00000 0.01268 0.01271 2.90966 D53 0.39408 0.00244 0.00000 0.04724 0.04703 0.44112 D54 2.48765 0.00237 0.00000 0.05324 0.05306 2.54070 D55 -1.79645 0.00276 0.00000 0.05460 0.05445 -1.74200 D56 -3.04299 0.00032 0.00000 0.00923 0.00919 -3.03380 D57 -0.94942 0.00025 0.00000 0.01523 0.01521 -0.93421 D58 1.04966 0.00065 0.00000 0.01659 0.01661 1.06627 D59 0.04299 -0.00028 0.00000 -0.00534 -0.00534 0.03765 D60 -2.97201 0.00108 0.00000 0.02252 0.02242 -2.94958 D61 2.99840 -0.00126 0.00000 -0.02507 -0.02500 2.97340 D62 -0.01659 0.00010 0.00000 0.00278 0.00276 -0.01383 D63 -1.24436 -0.00021 0.00000 0.01235 0.01242 -1.23194 D64 -3.03073 0.00050 0.00000 0.01410 0.01401 -3.01672 D65 0.30043 0.00367 0.00000 0.06285 0.06263 0.36306 D66 1.77169 -0.00162 0.00000 -0.01549 -0.01538 1.75631 D67 -0.01468 -0.00091 0.00000 -0.01375 -0.01380 -0.02847 D68 -2.96670 0.00226 0.00000 0.03500 0.03482 -2.93188 D69 -2.89396 0.00073 0.00000 -0.00781 -0.00786 -2.90182 D70 -0.90235 0.00124 0.00000 -0.00701 -0.00701 -0.90936 D71 1.21264 0.00054 0.00000 -0.00582 -0.00581 1.20682 D72 1.90407 -0.00353 0.00000 -0.06197 -0.06184 1.84224 D73 -2.38750 -0.00302 0.00000 -0.06117 -0.06099 -2.44849 D74 -0.27252 -0.00372 0.00000 -0.05999 -0.05979 -0.33231 D75 -1.05413 -0.00043 0.00000 -0.01497 -0.01501 -1.06915 D76 0.93748 0.00008 0.00000 -0.01417 -0.01416 0.92332 D77 3.05246 -0.00062 0.00000 -0.01298 -0.01297 3.03950 D78 -0.05929 0.00058 0.00000 0.00524 0.00524 -0.05404 D79 -2.11557 0.00036 0.00000 -0.00543 -0.00536 -2.12093 D80 2.10816 0.00003 0.00000 -0.00441 -0.00444 2.10373 D81 -2.21029 0.00019 0.00000 0.00787 0.00790 -2.20239 D82 2.01662 -0.00003 0.00000 -0.00279 -0.00271 2.01391 D83 -0.04284 -0.00036 0.00000 -0.00178 -0.00178 -0.04462 D84 2.01679 -0.00010 0.00000 0.00992 0.00986 2.02665 D85 -0.03949 -0.00032 0.00000 -0.00075 -0.00074 -0.04023 D86 -2.09894 -0.00065 0.00000 0.00027 0.00018 -2.09876 Item Value Threshold Converged? Maximum Force 0.018644 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.106484 0.001800 NO RMS Displacement 0.023717 0.001200 NO Predicted change in Energy=-1.127893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008312 -0.221963 -0.032292 2 6 0 -0.005956 -0.124058 1.442601 3 6 0 1.317805 -0.225930 1.866485 4 6 0 2.161362 -0.377124 0.669930 5 1 0 -0.875428 -0.296257 2.048144 6 1 0 1.647148 -0.395951 2.872524 7 8 0 1.321456 -0.311938 -0.455348 8 8 0 -0.918812 -0.209155 -0.816676 9 8 0 3.352007 -0.491634 0.549374 10 6 0 -0.615730 1.954606 1.653417 11 6 0 -0.322103 1.907037 3.005716 12 6 0 1.020137 1.826444 3.404106 13 6 0 2.015107 1.841724 2.445808 14 1 0 -1.657456 1.915172 1.340274 15 1 0 -1.117814 1.739732 3.727643 16 1 0 1.273258 1.609063 4.439146 17 1 0 3.044944 1.661371 2.748195 18 6 0 1.834647 2.379119 1.043421 19 1 0 2.343494 3.349097 0.969402 20 1 0 2.374299 1.697642 0.376801 21 6 0 0.349313 2.482728 0.610782 22 1 0 0.187334 1.880758 -0.290371 23 1 0 0.071711 3.512801 0.354748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478141 0.000000 3 C 2.316021 1.393700 0.000000 4 C 2.285754 2.314807 1.471799 0.000000 5 H 2.255134 1.073460 2.201867 3.335882 0.000000 6 H 3.347951 2.202580 1.072143 2.261900 2.655736 7 O 1.398339 2.323690 2.323428 1.405682 3.330769 8 O 1.201846 2.438213 3.493149 3.424279 2.866473 9 O 3.420936 3.494122 2.437900 1.202199 4.489509 10 C 2.819224 2.176491 2.922104 3.757187 2.299921 11 C 3.722982 2.582367 2.921762 4.103764 2.465282 12 C 4.130679 2.950395 2.581691 3.692401 3.152406 13 C 3.807099 2.992561 2.257663 2.845772 3.617222 14 H 3.028359 2.626096 3.703160 4.504148 2.450116 15 H 4.383646 3.151406 3.641425 4.958194 2.650419 16 H 4.998883 3.690444 3.160343 4.352086 3.736842 17 H 4.538769 3.768331 2.705980 3.042263 4.437533 18 C 3.364413 3.132580 2.780439 2.800555 3.938478 19 H 4.391679 4.219791 3.825913 3.742669 4.981340 20 H 3.086919 3.181216 2.652446 2.106162 4.162901 21 C 2.802997 2.759252 3.138725 3.386115 3.359875 22 H 2.127514 2.657036 3.219957 3.149126 3.367122 23 H 3.755618 3.796867 4.220925 4.426906 4.274762 6 7 8 9 10 6 H 0.000000 7 O 3.344827 0.000000 8 O 4.497694 2.271546 0.000000 9 O 2.883180 2.272641 4.492860 0.000000 10 C 3.483097 3.651959 3.297739 4.790192 0.000000 11 C 3.033058 4.427651 4.409650 5.028550 1.384627 12 C 2.369549 4.422540 5.071311 4.354377 2.399459 13 C 2.307525 3.679147 4.843324 3.290642 2.749897 14 H 4.313872 4.130157 3.116215 5.613641 1.088488 15 H 3.596858 5.258974 4.948596 5.921122 2.144918 16 H 2.571805 5.258198 5.977856 4.885125 3.383484 17 H 2.490354 4.138484 5.649649 3.092658 3.832109 18 C 3.328932 3.122733 4.211966 3.284461 2.560597 19 H 4.258187 4.059267 5.147220 3.993086 3.342078 20 H 3.337741 2.416477 3.988088 2.403877 3.261296 21 C 3.884154 3.145132 3.300305 4.226911 1.515688 22 H 4.161534 2.474139 2.422456 4.043337 2.104442 23 H 4.909128 4.104479 4.025709 5.180128 2.141749 11 12 13 14 15 11 C 0.000000 12 C 1.402433 0.000000 13 C 2.404228 1.381498 0.000000 14 H 2.134697 3.381831 3.836055 0.000000 15 H 1.087349 2.164031 3.386547 2.453880 0.000000 16 H 2.165337 1.087488 2.139595 4.276189 2.498107 17 H 3.385804 2.134786 1.088360 4.915203 4.277150 18 C 2.953816 2.557677 1.512629 3.535272 4.041150 19 H 3.651235 3.161887 2.135365 4.266296 4.709417 20 H 3.771687 3.318874 2.104892 4.150981 4.839914 21 C 2.553023 2.946757 2.559898 2.209389 3.524107 22 H 3.335327 3.787568 3.290737 2.462405 4.227025 23 H 3.124292 3.611357 3.307841 2.552195 3.991888 16 17 18 19 20 16 H 0.000000 17 H 2.449677 0.000000 18 C 3.526910 2.210483 0.000000 19 H 4.026443 2.550403 1.097844 0.000000 20 H 4.209844 2.464669 1.095453 1.754830 0.000000 21 C 4.034022 3.536889 1.550525 2.203624 2.184416 22 H 4.860183 4.176954 2.177384 2.896907 2.293788 23 H 4.663715 4.242227 2.206229 2.359151 2.932098 21 22 23 21 C 0.000000 22 H 1.095756 0.000000 23 H 1.097117 1.758725 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 -1.427894 -1.109811 -0.246002 2 6 0 -0.285903 -0.706758 -1.093531 3 6 0 -0.250313 0.686356 -1.112629 4 6 0 -1.356253 1.174659 -0.273196 5 1 0 0.177344 -1.357766 -1.810406 6 1 0 0.320106 1.294027 -1.787054 7 8 0 -2.003926 0.053456 0.273949 8 8 0 -1.850413 -2.199977 0.032297 9 8 0 -1.705980 2.290483 0.005926 10 6 0 1.345438 -1.398384 0.170388 11 6 0 2.255759 -0.738768 -0.637952 12 6 0 2.284001 0.663276 -0.620850 13 6 0 1.439196 1.349263 0.230187 14 1 0 1.252815 -2.479466 0.083854 15 1 0 2.795773 -1.287295 -1.405956 16 1 0 2.855982 1.209783 -1.367039 17 1 0 1.379654 2.433550 0.157351 18 6 0 0.800400 0.744976 1.460968 19 1 0 1.312103 1.134166 2.350886 20 1 0 -0.223775 1.131491 1.502064 21 6 0 0.784747 -0.805413 1.447620 22 1 0 -0.248530 -1.162059 1.523937 23 1 0 1.326014 -1.224498 2.304978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2047672 0.9340097 0.6998579 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8275037537 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.654770853 A.U. after 13 cycles Convg = 0.4308D-08 -V/T = 2.0087 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 -0.001240050 -0.013102661 0.002004306 2 6 0.000525068 -0.003990899 0.000812525 3 6 -0.000669331 -0.006417284 -0.002802252 4 6 -0.001228684 -0.011298575 0.002902489 5 1 -0.002421203 -0.013572285 -0.004984435 6 1 0.003716783 -0.016886559 -0.003599333 7 8 0.000116352 -0.000483862 -0.000395227 8 8 -0.000473974 -0.000713443 -0.000342335 9 8 0.000464772 -0.001715804 -0.000012908 10 6 0.000782736 0.003265591 0.000046860 11 6 0.001144943 0.015319730 0.004793427 12 6 -0.001426883 0.021346328 0.004914521 13 6 -0.001870825 -0.000618931 -0.001374979 14 1 0.000150486 -0.001315009 -0.000315555 15 1 0.000148044 -0.000300252 0.000118874 16 1 -0.000353083 -0.000537866 0.000044430 17 1 -0.000150749 -0.000976077 -0.000204248 18 6 0.001386351 0.003281746 0.001411633 19 1 -0.001528931 0.000808117 0.000507249 20 1 0.002345100 0.013917044 -0.002088167 21 6 -0.000723235 -0.000577151 -0.000717410 22 1 0.000535468 0.013952919 -0.002502106 23 1 0.000770845 0.000615181 0.001782643 ------------------------------------------------------------------- Cartesian Forces: Max 0.021346328 RMS 0.005519340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014486861 RMS 0.002419921 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 --- -0.01149 0.00115 0.01017 0.01171 0.01308 Eigenvalues --- 0.01416 0.01678 0.01801 0.01993 0.02103 Eigenvalues --- 0.02191 0.02705 0.02874 0.03196 0.03579 Eigenvalues --- 0.03654 0.03758 0.04067 0.04424 0.04527 Eigenvalues --- 0.05036 0.05488 0.05877 0.06471 0.07680 Eigenvalues --- 0.08164 0.08828 0.09341 0.09985 0.10628 Eigenvalues --- 0.11694 0.11872 0.12002 0.12756 0.13420 Eigenvalues --- 0.14687 0.17954 0.18531 0.19425 0.21781 Eigenvalues --- 0.22217 0.23898 0.24886 0.25449 0.28119 Eigenvalues --- 0.29015 0.30670 0.32005 0.32070 0.32711 Eigenvalues --- 0.34949 0.35698 0.35739 0.35766 0.35865 Eigenvalues --- 0.37433 0.37617 0.37964 0.44242 0.48549 Eigenvalues --- 0.51254 0.92805 0.93831 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.44504 -0.42182 0.20104 -0.19462 0.18891 D74 D30 D10 D72 D55 1 -0.18651 -0.17800 0.16270 -0.15732 0.15635 RFO step: Lambda0=4.949795482D-04 Lambda=-2.03862665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.02343628 RMS(Int)= 0.00027477 Iteration 2 RMS(Cart)= 0.00027269 RMS(Int)= 0.00014160 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79328 0.00011 0.00000 0.00100 0.00103 2.79431 R2 2.64248 0.00060 0.00000 0.00018 0.00012 2.64260 R3 2.27116 0.00058 0.00000 0.00012 0.00012 2.27128 R4 4.02042 0.01300 0.00000 0.13601 0.13617 4.15659 R5 2.63371 -0.00002 0.00000 0.00188 0.00176 2.63548 R6 2.02855 0.00005 0.00000 0.00226 0.00224 2.03078 R7 4.11297 0.00856 0.00000 0.03121 0.03085 4.14383 R8 2.78130 -0.00050 0.00000 0.00040 0.00044 2.78174 R9 2.02606 0.00016 0.00000 0.00219 0.00217 2.02823 R10 4.26636 0.00885 0.00000 0.02573 0.02536 4.29172 R11 2.65635 0.00049 0.00000 -0.00064 -0.00069 2.65566 R12 2.27183 0.00063 0.00000 0.00007 0.00007 2.27189 R13 3.98007 0.01364 0.00000 0.13723 0.13737 4.11744 R14 4.65871 0.01206 0.00000 0.13533 0.13553 4.79423 R15 4.47780 0.01449 0.00000 0.16469 0.16489 4.64269 R16 2.61657 0.00002 0.00000 0.00241 0.00238 2.61895 R17 2.05694 -0.00001 0.00000 -0.00021 -0.00021 2.05673 R18 2.86423 -0.00016 0.00000 -0.00095 -0.00100 2.86324 R19 2.65021 0.00027 0.00000 0.00105 0.00117 2.65139 R20 2.05479 0.00002 0.00000 0.00023 0.00023 2.05502 R21 2.61065 -0.00033 0.00000 0.00174 0.00173 2.61238 R22 2.05506 0.00007 0.00000 0.00013 0.00013 2.05519 R23 2.05670 -0.00004 0.00000 -0.00028 -0.00028 2.05642 R24 2.85846 -0.00019 0.00000 -0.00037 -0.00041 2.85804 R25 2.07462 -0.00003 0.00000 -0.00004 -0.00004 2.07458 R26 2.07011 0.00029 0.00000 -0.00117 -0.00111 2.06900 R27 2.93007 -0.00027 0.00000 0.00217 0.00224 2.93231 R28 2.07068 0.00025 0.00000 -0.00125 -0.00118 2.06950 R29 2.07325 -0.00003 0.00000 0.00016 0.00016 2.07341 A1 1.88034 -0.00010 0.00000 0.00090 0.00092 1.88126 A2 2.28064 0.00008 0.00000 -0.00095 -0.00095 2.27969 A3 2.12195 0.00003 0.00000 -0.00001 -0.00002 2.12192 A4 1.87564 -0.00020 0.00000 -0.00169 -0.00170 1.87394 A5 2.15430 -0.00015 0.00000 -0.01166 -0.01193 2.14237 A6 1.73094 0.00030 0.00000 0.00347 0.00348 1.73442 A7 2.19695 -0.00012 0.00000 0.00100 0.00063 2.19758 A8 1.88226 -0.00015 0.00000 0.00058 0.00053 1.88279 A9 1.44208 0.00108 0.00000 0.02709 0.02713 1.46922 A10 1.88035 0.00058 0.00000 0.00037 0.00034 1.88069 A11 2.20031 -0.00036 0.00000 0.00329 0.00298 2.20329 A12 1.88017 -0.00134 0.00000 -0.00668 -0.00675 1.87342 A13 2.17793 -0.00043 0.00000 -0.01251 -0.01294 2.16499 A14 1.69680 0.00039 0.00000 0.00517 0.00520 1.70201 A15 1.37920 0.00152 0.00000 0.03359 0.03367 1.41288 A16 1.87925 -0.00027 0.00000 0.00022 0.00025 1.87951 A17 2.29022 0.00020 0.00000 -0.00121 -0.00123 2.28899 A18 2.11286 0.00012 0.00000 0.00113 0.00111 2.11397 A19 1.90604 0.00000 0.00000 -0.00053 -0.00059 1.90545 A20 1.57317 0.00130 0.00000 0.02194 0.02215 1.59532 A21 1.77794 -0.00099 0.00000 -0.01046 -0.01054 1.76740 A22 1.65867 0.00102 0.00000 0.01576 0.01588 1.67456 A23 2.07450 0.00002 0.00000 0.00156 0.00156 2.07606 A24 2.15171 -0.00067 0.00000 -0.01322 -0.01372 2.13799 A25 2.00874 0.00017 0.00000 0.00197 0.00197 2.01070 A26 2.07416 -0.00008 0.00000 -0.00101 -0.00123 2.07293 A27 2.09270 0.00025 0.00000 0.00090 0.00096 2.09366 A28 2.09779 -0.00030 0.00000 -0.00250 -0.00243 2.09536 A29 2.08474 -0.00028 0.00000 -0.00272 -0.00298 2.08176 A30 2.09974 -0.00032 0.00000 -0.00256 -0.00254 2.09721 A31 2.08839 0.00046 0.00000 0.00216 0.00215 2.09054 A32 1.51619 0.00183 0.00000 0.02820 0.02847 1.54466 A33 1.78419 -0.00120 0.00000 -0.01301 -0.01311 1.77109 A34 1.62144 0.00130 0.00000 0.01913 0.01930 1.64074 A35 2.07936 -0.00007 0.00000 0.00215 0.00211 2.08147 A36 2.16653 -0.00047 0.00000 -0.01234 -0.01309 2.15344 A37 2.01457 0.00006 0.00000 0.00167 0.00164 2.01621 A38 1.89769 0.00005 0.00000 -0.00370 -0.00362 1.89408 A39 1.85918 0.00021 0.00000 0.00966 0.00964 1.86881 A40 1.97873 -0.00007 0.00000 -0.00131 -0.00150 1.97723 A41 1.85488 0.00016 0.00000 -0.00228 -0.00226 1.85262 A42 1.94567 -0.00007 0.00000 -0.00297 -0.00298 1.94269 A43 1.92164 -0.00025 0.00000 0.00104 0.00113 1.92277 A44 1.97655 -0.00003 0.00000 -0.00135 -0.00155 1.97500 A45 1.85479 0.00058 0.00000 0.01261 0.01258 1.86737 A46 1.90347 -0.00047 0.00000 -0.00728 -0.00722 1.89625 A47 1.91173 -0.00005 0.00000 0.00333 0.00340 1.91513 A48 1.95007 -0.00009 0.00000 -0.00423 -0.00427 1.94580 A49 1.86133 0.00010 0.00000 -0.00228 -0.00224 1.85910 D1 -0.05135 -0.00022 0.00000 -0.00716 -0.00710 -0.05845 D2 -2.85637 0.00115 0.00000 0.02777 0.02754 -2.82884 D3 1.90520 -0.00032 0.00000 -0.00563 -0.00563 1.89957 D4 3.11493 -0.00071 0.00000 -0.00471 -0.00463 3.11030 D5 0.30991 0.00066 0.00000 0.03021 0.03001 0.33992 D6 -1.21170 -0.00081 0.00000 -0.00319 -0.00316 -1.21487 D7 0.07583 -0.00003 0.00000 0.00915 0.00906 0.08489 D8 -3.08774 0.00041 0.00000 0.00695 0.00684 -3.08090 D9 0.00801 0.00037 0.00000 0.00248 0.00248 0.01049 D10 -2.90495 0.00136 0.00000 0.04474 0.04480 -2.86015 D11 1.82195 0.00050 0.00000 0.00573 0.00571 1.82766 D12 2.80255 -0.00105 0.00000 -0.03667 -0.03668 2.76587 D13 -0.11042 -0.00006 0.00000 0.00559 0.00564 -0.10477 D14 -1.66670 -0.00092 0.00000 -0.03342 -0.03344 -1.70014 D15 -1.84337 0.00017 0.00000 -0.00096 -0.00096 -1.84432 D16 1.52685 0.00117 0.00000 0.04129 0.04137 1.56822 D17 -0.02943 0.00030 0.00000 0.00228 0.00228 -0.02715 D18 -2.96698 0.00022 0.00000 0.00452 0.00449 -2.96248 D19 1.22905 0.00001 0.00000 -0.00114 -0.00111 1.22794 D20 -0.81247 -0.00025 0.00000 -0.00546 -0.00534 -0.81782 D21 -1.01566 0.00009 0.00000 0.00428 0.00423 -1.01143 D22 -3.10282 -0.00013 0.00000 -0.00139 -0.00137 -3.10419 D23 1.13885 -0.00039 0.00000 -0.00571 -0.00561 1.13324 D24 1.17279 0.00027 0.00000 0.01358 0.01345 1.18624 D25 -0.91437 0.00006 0.00000 0.00791 0.00785 -0.90652 D26 -2.95589 -0.00020 0.00000 0.00359 0.00361 -2.95228 D27 0.03779 -0.00039 0.00000 0.00300 0.00295 0.04074 D28 3.13430 0.00069 0.00000 0.00668 0.00657 3.14087 D29 2.95443 -0.00136 0.00000 -0.03602 -0.03566 2.91877 D30 -0.23225 -0.00028 0.00000 -0.03233 -0.03205 -0.26429 D31 -1.90420 0.00076 0.00000 0.00810 0.00812 -1.89608 D32 1.19231 0.00183 0.00000 0.01178 0.01173 1.20405 D33 1.07117 -0.00044 0.00000 -0.00875 -0.00864 1.06253 D34 -3.13242 -0.00018 0.00000 -0.00117 -0.00122 -3.13364 D35 -1.09390 0.00003 0.00000 0.00353 0.00333 -1.09056 D36 3.01330 0.00000 0.00000 -0.00807 -0.00801 3.00529 D37 -1.19029 0.00025 0.00000 -0.00049 -0.00059 -1.19088 D38 0.84823 0.00047 0.00000 0.00421 0.00396 0.85220 D39 -1.10323 -0.00046 0.00000 -0.02086 -0.02056 -1.12379 D40 0.97636 -0.00021 0.00000 -0.01328 -0.01313 0.96323 D41 3.01489 0.00001 0.00000 -0.00857 -0.00858 3.00631 D42 -0.07097 0.00026 0.00000 -0.00759 -0.00750 -0.07847 D43 3.11020 -0.00069 0.00000 -0.01075 -0.01061 3.09959 D44 1.22530 -0.00002 0.00000 -0.00941 -0.00949 1.21582 D45 -1.71107 0.00070 0.00000 0.00516 0.00504 -1.70602 D46 3.03449 -0.00042 0.00000 -0.00877 -0.00874 3.02576 D47 0.09812 0.00031 0.00000 0.00580 0.00579 0.10391 D48 -0.45224 -0.00205 0.00000 -0.04183 -0.04165 -0.49389 D49 2.89457 -0.00132 0.00000 -0.02726 -0.02712 2.86745 D50 -1.19041 -0.00032 0.00000 0.00451 0.00449 -1.18592 D51 0.90918 -0.00001 0.00000 0.01626 0.01628 0.92546 D52 2.90966 0.00018 0.00000 0.01660 0.01662 2.92628 D53 0.44112 0.00184 0.00000 0.03967 0.03948 0.48059 D54 2.54070 0.00214 0.00000 0.05142 0.05127 2.59197 D55 -1.74200 0.00233 0.00000 0.05175 0.05161 -1.69039 D56 -3.03380 0.00024 0.00000 0.00781 0.00777 -3.02603 D57 -0.93421 0.00054 0.00000 0.01956 0.01956 -0.91465 D58 1.06627 0.00074 0.00000 0.01989 0.01990 1.08617 D59 0.03765 -0.00027 0.00000 -0.00582 -0.00584 0.03181 D60 -2.94958 0.00077 0.00000 0.01720 0.01711 -2.93248 D61 2.97340 -0.00094 0.00000 -0.02002 -0.01997 2.95343 D62 -0.01383 0.00011 0.00000 0.00300 0.00297 -0.01086 D63 -1.23194 0.00001 0.00000 0.01204 0.01216 -1.21978 D64 -3.01672 0.00037 0.00000 0.01107 0.01101 -3.00571 D65 0.36306 0.00284 0.00000 0.05472 0.05450 0.41756 D66 1.75631 -0.00110 0.00000 -0.01125 -0.01111 1.74519 D67 -0.02847 -0.00074 0.00000 -0.01222 -0.01226 -0.04074 D68 -2.93188 0.00173 0.00000 0.03144 0.03123 -2.90065 D69 -2.90182 0.00014 0.00000 -0.01262 -0.01267 -2.91449 D70 -0.90936 0.00046 0.00000 -0.01215 -0.01217 -0.92152 D71 1.20682 0.00025 0.00000 -0.00502 -0.00502 1.20180 D72 1.84224 -0.00294 0.00000 -0.05928 -0.05912 1.78312 D73 -2.44849 -0.00262 0.00000 -0.05881 -0.05862 -2.50711 D74 -0.33231 -0.00283 0.00000 -0.05168 -0.05147 -0.38378 D75 -1.06915 -0.00054 0.00000 -0.01723 -0.01727 -1.08641 D76 0.92332 -0.00022 0.00000 -0.01676 -0.01677 0.90655 D77 3.03950 -0.00043 0.00000 -0.00963 -0.00962 3.02988 D78 -0.05404 0.00043 0.00000 0.00463 0.00465 -0.04940 D79 -2.12093 -0.00025 0.00000 -0.01267 -0.01260 -2.13352 D80 2.10373 -0.00029 0.00000 -0.00938 -0.00938 2.09435 D81 -2.20239 0.00047 0.00000 0.01281 0.01282 -2.18957 D82 2.01391 -0.00021 0.00000 -0.00449 -0.00442 2.00949 D83 -0.04462 -0.00024 0.00000 -0.00120 -0.00120 -0.04582 D84 2.02665 0.00048 0.00000 0.01681 0.01675 2.04341 D85 -0.04023 -0.00020 0.00000 -0.00049 -0.00049 -0.04072 D86 -2.09876 -0.00023 0.00000 0.00280 0.00273 -2.09603 Item Value Threshold Converged? Maximum Force 0.014487 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.107114 0.001800 NO RMS Displacement 0.023468 0.001200 NO Predicted change in Energy=-8.712667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007755 -0.248097 -0.034557 2 6 0 -0.004705 -0.143059 1.440391 3 6 0 1.320381 -0.247815 1.862499 4 6 0 2.161967 -0.404213 0.664939 5 1 0 -0.874589 -0.342111 2.039172 6 1 0 1.653585 -0.452634 2.861991 7 8 0 1.321689 -0.335407 -0.459388 8 8 0 -0.919489 -0.239972 -0.817667 9 8 0 3.351742 -0.528212 0.544836 10 6 0 -0.614372 1.952797 1.650492 11 6 0 -0.321598 1.937738 3.005017 12 6 0 1.020930 1.858410 3.404871 13 6 0 2.012823 1.835996 2.442210 14 1 0 -1.655146 1.904017 1.335895 15 1 0 -1.116196 1.780644 3.730638 16 1 0 1.270582 1.649811 4.442630 17 1 0 3.041434 1.646565 2.742671 18 6 0 1.833781 2.398102 1.049599 19 1 0 2.331690 3.375323 1.001270 20 1 0 2.382394 1.742667 0.365375 21 6 0 0.347465 2.500502 0.615795 22 1 0 0.190153 1.926020 -0.303189 23 1 0 0.065645 3.536213 0.388339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478687 0.000000 3 C 2.315765 1.394633 0.000000 4 C 2.285030 2.316030 1.472031 0.000000 5 H 2.249576 1.074644 2.204088 3.333624 0.000000 6 H 3.345426 2.206061 1.073294 2.255622 2.660998 7 O 1.398401 2.324969 2.323538 1.405316 3.326633 8 O 1.201909 2.438247 3.492902 3.423517 2.859017 9 O 3.420582 3.495154 2.437475 1.202234 4.486597 10 C 2.837483 2.192818 2.937842 3.772913 2.342090 11 C 3.757044 2.622631 2.962784 4.138695 2.537000 12 C 4.162359 2.986132 2.627693 3.732111 3.209427 13 C 3.815829 2.998453 2.271081 2.863472 3.639195 14 H 3.037043 2.631615 3.709644 4.510927 2.479709 15 H 4.418272 3.190811 3.679878 4.991840 2.724980 16 H 5.028062 3.722120 3.203208 4.391415 3.787627 17 H 4.538755 3.765322 2.706548 3.048955 4.448031 18 C 3.401326 3.160735 2.815184 2.847567 3.977850 19 H 4.435664 4.246243 3.858963 3.798265 5.017647 20 H 3.136224 3.226432 2.707632 2.178858 4.213768 21 C 2.846741 2.791487 3.170818 3.425230 3.405858 22 H 2.199571 2.712771 3.270043 3.202391 3.429978 23 H 3.808573 3.827375 4.250456 4.471915 4.318644 6 7 8 9 10 6 H 0.000000 7 O 3.339978 0.000000 8 O 4.495087 2.271641 0.000000 9 O 2.873788 2.273050 4.492540 0.000000 10 C 3.521002 3.665489 3.315591 4.807073 0.000000 11 C 3.104139 4.457542 4.439910 5.062295 1.385886 12 C 2.456806 4.453738 5.098848 4.394139 2.400201 13 C 2.354377 3.689435 4.851277 3.313943 2.746382 14 H 4.339409 4.135168 3.126613 5.622317 1.088376 15 H 3.662480 5.289355 4.980829 5.953371 2.146735 16 H 2.658079 5.288996 6.003200 4.926237 3.382438 17 H 2.519325 4.139918 5.650127 3.107480 3.827735 18 C 3.382887 3.164072 4.245776 3.335012 2.559849 19 H 4.309914 4.113774 5.191248 4.060348 3.335319 20 H 3.403469 2.474615 4.029004 2.475628 3.267459 21 C 3.933491 3.185516 3.342182 4.266594 1.515160 22 H 4.221136 2.533540 2.487471 4.091216 2.113019 23 H 4.954937 4.157611 4.084667 5.229003 2.136038 11 12 13 14 15 11 C 0.000000 12 C 1.403053 0.000000 13 C 2.403461 1.382414 0.000000 14 H 2.136692 3.382916 3.831783 0.000000 15 H 1.087470 2.163210 3.384356 2.457739 0.000000 16 H 2.164410 1.087558 2.141790 4.275080 2.494145 17 H 3.385792 2.136778 1.088210 4.909498 4.275505 18 C 2.946397 2.549372 1.512410 3.535350 4.033806 19 H 3.622374 3.129922 2.132490 4.262814 4.677646 20 H 3.783826 3.332494 2.111525 4.155680 4.854541 21 C 2.544156 2.940201 2.559449 2.210157 3.516070 22 H 3.347574 3.800588 3.296581 2.468241 4.242575 23 H 3.090644 3.581487 3.301609 2.554026 3.955974 16 17 18 19 20 16 H 0.000000 17 H 2.454747 0.000000 18 C 3.519913 2.211272 0.000000 19 H 3.993281 2.554372 1.097821 0.000000 20 H 4.227145 2.468827 1.094867 1.752854 0.000000 21 C 4.027466 3.536987 1.551711 2.202510 2.185854 22 H 4.875081 4.181527 2.180462 2.896252 2.299243 23 H 4.631161 4.238982 2.204284 2.352983 2.929959 21 22 23 21 C 0.000000 22 H 1.095130 0.000000 23 H 1.097203 1.756825 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 -1.438801 -1.116922 -0.236063 2 6 0 -0.309920 -0.704749 -1.097606 3 6 0 -0.287071 0.689586 -1.115162 4 6 0 -1.384953 1.167360 -0.258854 5 1 0 0.121660 -1.351619 -1.839333 6 1 0 0.238415 1.306736 -1.818688 7 8 0 -2.012366 0.040588 0.299401 8 8 0 -1.851353 -2.210782 0.042963 9 8 0 -1.742799 2.280394 0.021268 10 6 0 1.359208 -1.389654 0.148735 11 6 0 2.274532 -0.725318 -0.652214 12 6 0 2.295924 0.677437 -0.632715 13 6 0 1.433784 1.355052 0.209081 14 1 0 1.264475 -2.469927 0.056008 15 1 0 2.813710 -1.267553 -1.425428 16 1 0 2.859466 1.225829 -1.384028 17 1 0 1.358637 2.438051 0.133804 18 6 0 0.844453 0.746519 1.461982 19 1 0 1.394471 1.133562 2.329673 20 1 0 -0.177660 1.127906 1.554515 21 6 0 0.837029 -0.805086 1.445392 22 1 0 -0.187285 -1.171251 1.571938 23 1 0 1.421145 -1.218681 2.277018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026342 0.9179395 0.6916971 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5528467138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985735. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.663607527 A.U. after 13 cycles Convg = 0.3552D-08 -V/T = 2.0088 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 -0.000847077 -0.009939289 0.001495869 2 6 0.000796170 -0.002758400 0.001285526 3 6 -0.001124755 -0.003481718 -0.001570337 4 6 -0.000989537 -0.008671299 0.001997170 5 1 -0.001992451 -0.010607121 -0.004043684 6 1 0.003065867 -0.013401951 -0.002861352 7 8 0.000117972 -0.000260022 -0.000256517 8 8 -0.000296843 -0.000501422 -0.000194837 9 8 0.000237042 -0.001196814 0.000003706 10 6 0.000389547 0.002918937 0.000202811 11 6 0.001079554 0.011356676 0.003571041 12 6 -0.001368813 0.016184799 0.003639613 13 6 -0.001251931 -0.000292721 -0.001028766 14 1 0.000155708 -0.001261252 -0.000271410 15 1 0.000119848 -0.000131034 0.000092414 16 1 -0.000268106 -0.000341921 0.000030576 17 1 -0.000136684 -0.000886176 -0.000143465 18 6 0.001011344 0.001366775 0.000772590 19 1 -0.001440359 0.000710981 0.000586328 20 1 0.002256986 0.010944306 -0.001833506 21 6 -0.000379671 -0.001341857 -0.000821743 22 1 0.000092583 0.011079674 -0.002204680 23 1 0.000773606 0.000510850 0.001552654 ------------------------------------------------------------------- Cartesian Forces: Max 0.016184799 RMS 0.004242621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010963962 RMS 0.001818864 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 --- -0.01113 0.00119 0.01017 0.01167 0.01308 Eigenvalues --- 0.01414 0.01621 0.01798 0.01954 0.02030 Eigenvalues --- 0.02174 0.02696 0.02872 0.03191 0.03575 Eigenvalues --- 0.03624 0.03728 0.04051 0.04384 0.04502 Eigenvalues --- 0.05020 0.05467 0.05809 0.06441 0.07624 Eigenvalues --- 0.08153 0.08778 0.09325 0.09952 0.10601 Eigenvalues --- 0.11617 0.11783 0.11934 0.12695 0.13351 Eigenvalues --- 0.14668 0.17881 0.18477 0.19380 0.21757 Eigenvalues --- 0.22196 0.23870 0.24856 0.25413 0.28098 Eigenvalues --- 0.28997 0.30629 0.31990 0.32067 0.32710 Eigenvalues --- 0.34894 0.35694 0.35737 0.35764 0.35861 Eigenvalues --- 0.37356 0.37545 0.37928 0.44110 0.48493 Eigenvalues --- 0.51136 0.92804 0.93830 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.44904 -0.42728 0.19882 -0.19287 0.18748 D74 D30 D10 D72 D55 1 -0.18406 -0.17596 0.15935 -0.15423 0.15365 RFO step: Lambda0=3.144110656D-04 Lambda=-1.47615671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.02331217 RMS(Int)= 0.00027582 Iteration 2 RMS(Cart)= 0.00027582 RMS(Int)= 0.00013258 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79431 0.00007 0.00000 0.00091 0.00093 2.79525 R2 2.64260 0.00036 0.00000 0.00010 0.00003 2.64263 R3 2.27128 0.00035 0.00000 0.00012 0.00012 2.27139 R4 4.15659 0.00982 0.00000 0.13671 0.13685 4.29344 R5 2.63548 -0.00024 0.00000 0.00089 0.00079 2.63626 R6 2.03078 0.00013 0.00000 0.00243 0.00240 2.03319 R7 4.14383 0.00616 0.00000 0.03415 0.03383 4.17766 R8 2.78174 -0.00033 0.00000 0.00164 0.00167 2.78341 R9 2.02823 0.00026 0.00000 0.00243 0.00241 2.03064 R10 4.29172 0.00624 0.00000 0.02406 0.02371 4.31544 R11 2.65566 0.00024 0.00000 -0.00137 -0.00143 2.65424 R12 2.27189 0.00036 0.00000 -0.00004 -0.00004 2.27185 R13 4.11744 0.01023 0.00000 0.13805 0.13820 4.25564 R14 4.79423 0.00914 0.00000 0.13358 0.13375 4.92799 R15 4.64269 0.01096 0.00000 0.16409 0.16426 4.80695 R16 2.61895 0.00005 0.00000 0.00217 0.00214 2.62109 R17 2.05673 -0.00001 0.00000 -0.00027 -0.00027 2.05646 R18 2.86324 0.00010 0.00000 -0.00042 -0.00046 2.86277 R19 2.65139 -0.00003 0.00000 0.00007 0.00017 2.65156 R20 2.05502 -0.00001 0.00000 0.00014 0.00014 2.05516 R21 2.61238 0.00002 0.00000 0.00253 0.00252 2.61490 R22 2.05519 0.00003 0.00000 0.00007 0.00007 2.05526 R23 2.05642 -0.00001 0.00000 -0.00024 -0.00024 2.05618 R24 2.85804 0.00006 0.00000 -0.00001 -0.00006 2.85798 R25 2.07458 -0.00005 0.00000 0.00007 0.00007 2.07465 R26 2.06900 0.00036 0.00000 -0.00089 -0.00082 2.06817 R27 2.93231 -0.00017 0.00000 0.00213 0.00219 2.93450 R28 2.06950 0.00024 0.00000 -0.00111 -0.00105 2.06844 R29 2.07341 -0.00004 0.00000 0.00024 0.00024 2.07366 A1 1.88126 -0.00003 0.00000 0.00107 0.00109 1.88235 A2 2.27969 0.00002 0.00000 -0.00107 -0.00107 2.27861 A3 2.12192 0.00001 0.00000 -0.00003 -0.00004 2.12188 A4 1.87394 -0.00014 0.00000 -0.00125 -0.00124 1.87270 A5 2.14237 -0.00027 0.00000 -0.01331 -0.01352 2.12884 A6 1.73442 0.00007 0.00000 0.00221 0.00222 1.73664 A7 2.19758 0.00000 0.00000 0.00192 0.00158 2.19916 A8 1.88279 -0.00010 0.00000 -0.00032 -0.00037 1.88243 A9 1.46922 0.00095 0.00000 0.02654 0.02659 1.49581 A10 1.88069 0.00040 0.00000 -0.00031 -0.00035 1.88034 A11 2.20329 -0.00015 0.00000 0.00387 0.00349 2.20678 A12 1.87342 -0.00087 0.00000 -0.00562 -0.00568 1.86774 A13 2.16499 -0.00048 0.00000 -0.01460 -0.01504 2.14995 A14 1.70201 0.00013 0.00000 0.00488 0.00491 1.70692 A15 1.41288 0.00132 0.00000 0.03511 0.03520 1.44808 A16 1.87951 -0.00014 0.00000 0.00063 0.00066 1.88017 A17 2.28899 0.00010 0.00000 -0.00176 -0.00178 2.28721 A18 2.11397 0.00007 0.00000 0.00127 0.00124 2.11521 A19 1.90545 -0.00008 0.00000 -0.00094 -0.00099 1.90447 A20 1.59532 0.00089 0.00000 0.01992 0.02011 1.61544 A21 1.76740 -0.00068 0.00000 -0.01102 -0.01109 1.75630 A22 1.67456 0.00076 0.00000 0.01428 0.01438 1.68893 A23 2.07606 0.00006 0.00000 0.00187 0.00188 2.07794 A24 2.13799 -0.00056 0.00000 -0.01325 -0.01364 2.12434 A25 2.01070 0.00012 0.00000 0.00236 0.00238 2.01308 A26 2.07293 0.00000 0.00000 -0.00095 -0.00114 2.07178 A27 2.09366 0.00017 0.00000 0.00087 0.00094 2.09460 A28 2.09536 -0.00026 0.00000 -0.00219 -0.00212 2.09324 A29 2.08176 -0.00018 0.00000 -0.00261 -0.00284 2.07892 A30 2.09721 -0.00027 0.00000 -0.00233 -0.00230 2.09491 A31 2.09054 0.00032 0.00000 0.00166 0.00166 2.09220 A32 1.54466 0.00128 0.00000 0.02676 0.02702 1.57168 A33 1.77109 -0.00080 0.00000 -0.01287 -0.01296 1.75813 A34 1.64074 0.00098 0.00000 0.01811 0.01825 1.65898 A35 2.08147 0.00001 0.00000 0.00189 0.00185 2.08332 A36 2.15344 -0.00048 0.00000 -0.01328 -0.01392 2.13953 A37 2.01621 0.00005 0.00000 0.00207 0.00205 2.01825 A38 1.89408 -0.00009 0.00000 -0.00547 -0.00541 1.88866 A39 1.86881 0.00042 0.00000 0.01207 0.01202 1.88083 A40 1.97723 -0.00009 0.00000 -0.00157 -0.00174 1.97550 A41 1.85262 0.00001 0.00000 -0.00282 -0.00278 1.84984 A42 1.94269 -0.00013 0.00000 -0.00528 -0.00532 1.93736 A43 1.92277 -0.00008 0.00000 0.00354 0.00361 1.92638 A44 1.97500 -0.00002 0.00000 -0.00135 -0.00153 1.97347 A45 1.86737 0.00061 0.00000 0.01405 0.01401 1.88138 A46 1.89625 -0.00043 0.00000 -0.00817 -0.00815 1.88810 A47 1.91513 0.00008 0.00000 0.00552 0.00556 1.92069 A48 1.94580 -0.00017 0.00000 -0.00637 -0.00643 1.93937 A49 1.85910 -0.00004 0.00000 -0.00303 -0.00296 1.85613 D1 -0.05845 -0.00015 0.00000 -0.00580 -0.00575 -0.06419 D2 -2.82884 0.00087 0.00000 0.02555 0.02532 -2.80351 D3 1.89957 -0.00028 0.00000 -0.00564 -0.00563 1.89394 D4 3.11030 -0.00049 0.00000 -0.00472 -0.00465 3.10565 D5 0.33992 0.00053 0.00000 0.02662 0.02642 0.36634 D6 -1.21487 -0.00062 0.00000 -0.00456 -0.00453 -1.21940 D7 0.08489 0.00002 0.00000 0.00861 0.00852 0.09341 D8 -3.08090 0.00032 0.00000 0.00763 0.00752 -3.07337 D9 0.01049 0.00022 0.00000 0.00086 0.00086 0.01135 D10 -2.86015 0.00118 0.00000 0.04609 0.04619 -2.81396 D11 1.82766 0.00017 0.00000 0.00393 0.00392 1.83158 D12 2.76587 -0.00092 0.00000 -0.03593 -0.03596 2.72991 D13 -0.10477 0.00004 0.00000 0.00930 0.00937 -0.09541 D14 -1.70014 -0.00096 0.00000 -0.03287 -0.03291 -1.73305 D15 -1.84432 0.00024 0.00000 -0.00097 -0.00097 -1.84529 D16 1.56822 0.00120 0.00000 0.04425 0.04436 1.61258 D17 -0.02715 0.00020 0.00000 0.00209 0.00209 -0.02506 D18 -2.96248 0.00023 0.00000 0.00450 0.00448 -2.95801 D19 1.22794 0.00005 0.00000 -0.00070 -0.00068 1.22727 D20 -0.81782 -0.00013 0.00000 -0.00471 -0.00462 -0.82244 D21 -1.01143 0.00008 0.00000 0.00395 0.00392 -1.00751 D22 -3.10419 -0.00011 0.00000 -0.00125 -0.00123 -3.10542 D23 1.13324 -0.00029 0.00000 -0.00526 -0.00517 1.12807 D24 1.18624 0.00038 0.00000 0.01455 0.01445 1.20068 D25 -0.90652 0.00020 0.00000 0.00935 0.00929 -0.89723 D26 -2.95228 0.00001 0.00000 0.00534 0.00535 -2.94693 D27 0.04074 -0.00021 0.00000 0.00434 0.00428 0.04503 D28 3.14087 0.00054 0.00000 0.00825 0.00812 -3.13420 D29 2.91877 -0.00108 0.00000 -0.03617 -0.03577 2.88300 D30 -0.26429 -0.00033 0.00000 -0.03226 -0.03194 -0.29623 D31 -1.89608 0.00057 0.00000 0.00859 0.00860 -1.88748 D32 1.20405 0.00132 0.00000 0.01250 0.01243 1.21648 D33 1.06253 -0.00036 0.00000 -0.00838 -0.00828 1.05425 D34 -3.13364 -0.00014 0.00000 -0.00170 -0.00174 -3.13538 D35 -1.09056 0.00002 0.00000 0.00288 0.00269 -1.08787 D36 3.00529 -0.00011 0.00000 -0.00832 -0.00828 2.99701 D37 -1.19088 0.00011 0.00000 -0.00163 -0.00173 -1.19261 D38 0.85220 0.00027 0.00000 0.00295 0.00270 0.85489 D39 -1.12379 -0.00054 0.00000 -0.02177 -0.02149 -1.14528 D40 0.96323 -0.00032 0.00000 -0.01508 -0.01495 0.94828 D41 3.00631 -0.00016 0.00000 -0.01051 -0.01052 2.99579 D42 -0.07847 0.00012 0.00000 -0.00804 -0.00795 -0.08642 D43 3.09959 -0.00054 0.00000 -0.01139 -0.01124 3.08835 D44 1.21582 -0.00003 0.00000 -0.00843 -0.00849 1.20733 D45 -1.70602 0.00044 0.00000 0.00341 0.00331 -1.70271 D46 3.02576 -0.00030 0.00000 -0.00939 -0.00935 3.01640 D47 0.10391 0.00018 0.00000 0.00245 0.00245 0.10637 D48 -0.49389 -0.00145 0.00000 -0.03681 -0.03665 -0.53054 D49 2.86745 -0.00098 0.00000 -0.02497 -0.02485 2.84260 D50 -1.18592 -0.00015 0.00000 0.00444 0.00440 -1.18151 D51 0.92546 0.00036 0.00000 0.02010 0.02012 0.94558 D52 2.92628 0.00041 0.00000 0.01975 0.01976 2.94604 D53 0.48059 0.00132 0.00000 0.03537 0.03520 0.51580 D54 2.59197 0.00182 0.00000 0.05103 0.05092 2.64289 D55 -1.69039 0.00188 0.00000 0.05068 0.05056 -1.63984 D56 -3.02603 0.00020 0.00000 0.00895 0.00891 -3.01712 D57 -0.91465 0.00071 0.00000 0.02461 0.02462 -0.89003 D58 1.08617 0.00076 0.00000 0.02427 0.02427 1.11043 D59 0.03181 -0.00025 0.00000 -0.00661 -0.00663 0.02518 D60 -2.93248 0.00052 0.00000 0.01430 0.01422 -2.91826 D61 2.95343 -0.00067 0.00000 -0.01806 -0.01803 2.93540 D62 -0.01086 0.00010 0.00000 0.00284 0.00282 -0.00804 D63 -1.21978 0.00009 0.00000 0.01147 0.01159 -1.20819 D64 -3.00571 0.00028 0.00000 0.01090 0.01086 -2.99485 D65 0.41756 0.00210 0.00000 0.05055 0.05034 0.46789 D66 1.74519 -0.00074 0.00000 -0.00976 -0.00963 1.73556 D67 -0.04074 -0.00055 0.00000 -0.01033 -0.01036 -0.05110 D68 -2.90065 0.00127 0.00000 0.02932 0.02911 -2.87154 D69 -2.91449 -0.00019 0.00000 -0.01612 -0.01616 -2.93064 D70 -0.92152 -0.00001 0.00000 -0.01596 -0.01599 -0.93751 D71 1.20180 0.00011 0.00000 -0.00411 -0.00411 1.19770 D72 1.78312 -0.00234 0.00000 -0.05913 -0.05897 1.72415 D73 -2.50711 -0.00216 0.00000 -0.05898 -0.05880 -2.56591 D74 -0.38378 -0.00204 0.00000 -0.04712 -0.04692 -0.43070 D75 -1.08641 -0.00058 0.00000 -0.02093 -0.02095 -1.10736 D76 0.90655 -0.00040 0.00000 -0.02077 -0.02078 0.88577 D77 3.02988 -0.00028 0.00000 -0.00892 -0.00890 3.02098 D78 -0.04940 0.00030 0.00000 0.00444 0.00446 -0.04493 D79 -2.13352 -0.00051 0.00000 -0.01634 -0.01628 -2.14980 D80 2.09435 -0.00041 0.00000 -0.01219 -0.01218 2.08218 D81 -2.18957 0.00059 0.00000 0.01681 0.01683 -2.17274 D82 2.00949 -0.00023 0.00000 -0.00397 -0.00391 2.00558 D83 -0.04582 -0.00013 0.00000 0.00018 0.00019 -0.04563 D84 2.04341 0.00071 0.00000 0.02132 0.02128 2.06469 D85 -0.04072 -0.00010 0.00000 0.00055 0.00054 -0.04018 D86 -2.09603 0.00000 0.00000 0.00470 0.00464 -2.09139 Item Value Threshold Converged? Maximum Force 0.010964 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.107611 0.001800 NO RMS Displacement 0.023338 0.001200 NO Predicted change in Energy=-6.528301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007008 -0.273355 -0.035891 2 6 0 -0.003169 -0.162526 1.439127 3 6 0 1.322752 -0.268708 1.859626 4 6 0 2.162258 -0.430401 0.660222 5 1 0 -0.873897 -0.387709 2.029652 6 1 0 1.660643 -0.509579 2.850842 7 8 0 1.321951 -0.357670 -0.462894 8 8 0 -0.920196 -0.270406 -0.817435 9 8 0 3.351004 -0.564340 0.540820 10 6 0 -0.613176 1.952099 1.647809 11 6 0 -0.320929 1.967317 3.003606 12 6 0 1.021453 1.889458 3.404563 13 6 0 2.010333 1.830621 2.438432 14 1 0 -1.652870 1.893196 1.331869 15 1 0 -1.114460 1.821194 3.732791 16 1 0 1.268069 1.690609 4.444997 17 1 0 3.037472 1.632149 2.737630 18 6 0 1.833093 2.415037 1.054836 19 1 0 2.317513 3.400014 1.033764 20 1 0 2.393073 1.788636 0.353536 21 6 0 0.345821 2.516833 0.620012 22 1 0 0.190701 1.972507 -0.316864 23 1 0 0.061982 3.558309 0.422779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479180 0.000000 3 C 2.315441 1.395049 0.000000 4 C 2.283627 2.316791 1.472917 0.000000 5 H 2.242998 1.075916 2.206430 3.330975 0.000000 6 H 3.342169 2.209448 1.074569 2.248712 2.667039 7 O 1.398419 2.326308 2.324224 1.404562 3.321963 8 O 1.201970 2.438165 3.492489 3.422074 2.849879 9 O 3.419579 3.495553 2.437305 1.202213 4.483036 10 C 2.855684 2.210722 2.953754 3.788755 2.385054 11 C 3.789155 2.661728 3.001697 4.172135 2.607778 12 C 4.191923 3.020501 2.671197 3.770224 3.266224 13 C 3.823435 3.004236 2.283630 2.880509 3.661539 14 H 3.045254 2.637994 3.715735 4.517235 2.509229 15 H 4.451578 3.229707 3.717047 5.024663 2.799608 16 H 5.055822 3.753054 3.244389 4.429761 3.839443 17 H 4.537865 3.761976 2.706365 3.055443 4.458684 18 C 3.435566 3.188004 2.847915 2.891468 4.016646 19 H 4.476740 4.271016 3.889874 3.851716 5.052102 20 H 3.188079 3.275288 2.765241 2.251989 4.268364 21 C 2.887880 2.823421 3.201605 3.462260 3.451256 22 H 2.271989 2.771183 3.322905 3.258174 3.494300 23 H 3.859636 3.857696 4.277865 4.514127 4.362221 6 7 8 9 10 6 H 0.000000 7 O 3.334462 0.000000 8 O 4.491569 2.271682 0.000000 9 O 2.862957 2.273150 4.491593 0.000000 10 C 3.560533 3.678970 3.333350 4.824170 0.000000 11 C 3.175685 4.485671 4.468431 5.094869 1.387020 12 C 2.543727 4.482980 5.124479 4.432715 2.400441 13 C 2.401854 3.698673 4.858291 3.336791 2.742743 14 H 4.365774 4.139703 3.136478 5.630631 1.088234 15 H 3.729817 5.318583 5.011695 5.984967 2.148388 16 H 2.745227 5.318435 6.027212 4.966489 3.381083 17 H 2.548621 4.140742 5.649897 3.122313 3.823258 18 C 3.436387 3.201980 4.277570 3.383039 2.559328 19 H 4.360983 4.165492 5.232751 4.126403 3.326025 20 H 3.472000 2.533868 4.072908 2.547391 3.277101 21 C 3.983030 3.223087 3.381976 4.304768 1.514915 22 H 4.284372 2.594374 2.552513 4.142310 2.122870 23 H 4.999892 4.207949 4.142688 5.275210 2.129894 11 12 13 14 15 11 C 0.000000 12 C 1.403145 0.000000 13 C 2.402683 1.383747 0.000000 14 H 2.138753 3.383501 3.827199 0.000000 15 H 1.087546 2.162063 3.382275 2.461605 0.000000 16 H 2.163121 1.087595 2.144029 4.273699 2.490128 17 H 3.385548 2.139005 1.088083 4.903429 4.273713 18 C 2.939041 2.540907 1.512380 3.535676 4.026433 19 H 3.590860 3.095520 2.128485 4.257148 4.642829 20 H 3.797447 3.346681 2.120152 4.163859 4.870648 21 C 2.535358 2.933224 2.558933 2.211432 3.507952 22 H 3.359660 3.813931 3.304974 2.474544 4.257470 23 H 3.055903 3.549181 3.292998 2.557296 3.918898 16 17 18 19 20 16 H 0.000000 17 H 2.459533 0.000000 18 C 3.512440 2.212518 0.000000 19 H 3.957260 2.558681 1.097856 0.000000 20 H 4.244443 2.474600 1.094431 1.750703 0.000000 21 C 4.020410 3.537224 1.552872 2.199720 2.189182 22 H 4.890349 4.189258 2.185142 2.895738 2.309477 23 H 4.595779 4.233458 2.200773 2.342174 2.927546 21 22 23 21 C 0.000000 22 H 1.094573 0.000000 23 H 1.097332 1.754540 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 -1.448839 -1.123408 -0.226326 2 6 0 -0.333412 -0.702568 -1.101935 3 6 0 -0.321641 0.692347 -1.117240 4 6 0 -1.412305 1.159853 -0.244671 5 1 0 0.065663 -1.346819 -1.865659 6 1 0 0.156495 1.318614 -1.847907 7 8 0 -2.019646 0.028375 0.324266 8 8 0 -1.852127 -2.220786 0.052693 9 8 0 -1.778339 2.270168 0.035570 10 6 0 1.372894 -1.381356 0.128943 11 6 0 2.292277 -0.712490 -0.665524 12 6 0 2.307240 0.690405 -0.643665 13 6 0 1.428291 1.360166 0.189176 14 1 0 1.275082 -2.460645 0.029843 15 1 0 2.831435 -1.248914 -1.442900 16 1 0 2.863647 1.240619 -1.399005 17 1 0 1.338346 2.441704 0.111013 18 6 0 0.885612 0.748658 1.461518 19 1 0 1.474675 1.132071 2.304896 20 1 0 -0.130856 1.127387 1.606893 21 6 0 0.886407 -0.804095 1.442361 22 1 0 -0.125452 -1.182049 1.619518 23 1 0 1.512729 -1.209084 2.247248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009940 0.9028266 0.6839740 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4887345071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.670233727 A.U. after 13 cycles Convg = 0.3229D-08 -V/T = 2.0089 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 -0.000565173 -0.007148930 0.001025798 2 6 0.000657969 -0.001911806 0.001451567 3 6 -0.001052083 -0.001457900 -0.000729589 4 6 -0.000818342 -0.006337910 0.001395862 5 1 -0.001497666 -0.007852305 -0.003105572 6 1 0.002354626 -0.010160067 -0.002192672 7 8 0.000106791 -0.000124755 -0.000190273 8 8 -0.000177837 -0.000363180 -0.000095402 9 8 0.000151249 -0.000825330 0.000013070 10 6 0.000001147 0.002587264 0.000161973 11 6 0.000630967 0.007941672 0.002448993 12 6 -0.000785669 0.011553918 0.002568853 13 6 -0.000732868 -0.000032300 -0.000647076 14 1 0.000156697 -0.001128200 -0.000229137 15 1 0.000075291 -0.000004939 0.000075241 16 1 -0.000186694 -0.000180135 0.000038346 17 1 -0.000137049 -0.000748151 -0.000108230 18 6 0.000784867 0.000230214 0.000263544 19 1 -0.001265166 0.000572304 0.000588605 20 1 0.001953771 0.008229752 -0.001433894 21 6 -0.000179535 -0.001536131 -0.000814420 22 1 -0.000174402 0.008305420 -0.001736946 23 1 0.000699108 0.000391495 0.001251361 ------------------------------------------------------------------- Cartesian Forces: Max 0.011553918 RMS 0.003109288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007884526 RMS 0.001310022 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 --- -0.01090 0.00124 0.01017 0.01165 0.01306 Eigenvalues --- 0.01409 0.01521 0.01795 0.01899 0.02009 Eigenvalues --- 0.02169 0.02691 0.02869 0.03184 0.03569 Eigenvalues --- 0.03596 0.03711 0.04038 0.04342 0.04477 Eigenvalues --- 0.05002 0.05444 0.05758 0.06410 0.07574 Eigenvalues --- 0.08143 0.08743 0.09309 0.09924 0.10572 Eigenvalues --- 0.11538 0.11682 0.11886 0.12639 0.13293 Eigenvalues --- 0.14652 0.17807 0.18431 0.19336 0.21735 Eigenvalues --- 0.22179 0.23846 0.24834 0.25381 0.28083 Eigenvalues --- 0.28979 0.30587 0.31974 0.32062 0.32709 Eigenvalues --- 0.34821 0.35690 0.35734 0.35762 0.35856 Eigenvalues --- 0.37255 0.37450 0.37884 0.43988 0.48440 Eigenvalues --- 0.51022 0.92803 0.93829 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.45490 -0.43497 0.19554 -0.19063 0.18541 D74 D30 D10 D55 D72 1 -0.18075 -0.17326 0.15523 0.14996 -0.14956 RFO step: Lambda0=2.583107028D-04 Lambda=-9.91201828D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.02336739 RMS(Int)= 0.00030652 Iteration 2 RMS(Cart)= 0.00030517 RMS(Int)= 0.00014406 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79525 0.00008 0.00000 0.00079 0.00081 2.79606 R2 2.64263 0.00023 0.00000 0.00022 0.00014 2.64277 R3 2.27139 0.00020 0.00000 0.00013 0.00013 2.27152 R4 4.29344 0.00708 0.00000 0.13633 0.13646 4.42990 R5 2.63626 -0.00017 0.00000 0.00147 0.00137 2.63763 R6 2.03319 0.00013 0.00000 0.00235 0.00232 2.03550 R7 4.17766 0.00428 0.00000 0.03057 0.03026 4.20792 R8 2.78341 -0.00026 0.00000 0.00249 0.00254 2.78595 R9 2.03064 0.00029 0.00000 0.00251 0.00249 2.03313 R10 4.31544 0.00421 0.00000 0.01415 0.01381 4.32924 R11 2.65424 0.00014 0.00000 -0.00208 -0.00214 2.65209 R12 2.27185 0.00024 0.00000 -0.00004 -0.00004 2.27181 R13 4.25564 0.00735 0.00000 0.13898 0.13913 4.39477 R14 4.92799 0.00659 0.00000 0.13154 0.13172 5.05971 R15 4.80695 0.00788 0.00000 0.16477 0.16492 4.97187 R16 2.62109 0.00007 0.00000 0.00311 0.00308 2.62417 R17 2.05646 -0.00002 0.00000 -0.00033 -0.00033 2.05614 R18 2.86277 0.00022 0.00000 0.00030 0.00025 2.86303 R19 2.65156 0.00017 0.00000 -0.00038 -0.00027 2.65129 R20 2.05516 -0.00001 0.00000 0.00008 0.00008 2.05524 R21 2.61490 0.00011 0.00000 0.00415 0.00414 2.61905 R22 2.05526 0.00003 0.00000 0.00003 0.00003 2.05529 R23 2.05618 -0.00002 0.00000 -0.00028 -0.00028 2.05590 R24 2.85798 0.00021 0.00000 0.00067 0.00063 2.85861 R25 2.07465 -0.00006 0.00000 0.00007 0.00007 2.07472 R26 2.06817 0.00033 0.00000 -0.00074 -0.00069 2.06749 R27 2.93450 0.00001 0.00000 0.00247 0.00255 2.93705 R28 2.06844 0.00020 0.00000 -0.00090 -0.00085 2.06759 R29 2.07366 -0.00003 0.00000 0.00027 0.00027 2.07393 A1 1.88235 0.00000 0.00000 0.00133 0.00134 1.88369 A2 2.27861 -0.00001 0.00000 -0.00106 -0.00107 2.27755 A3 2.12188 0.00001 0.00000 -0.00027 -0.00028 2.12160 A4 1.87270 -0.00011 0.00000 -0.00112 -0.00110 1.87160 A5 2.12884 -0.00028 0.00000 -0.01454 -0.01477 2.11407 A6 1.73664 -0.00007 0.00000 0.00196 0.00198 1.73862 A7 2.19916 0.00007 0.00000 0.00161 0.00124 2.20040 A8 1.88243 -0.00006 0.00000 -0.00100 -0.00105 1.88138 A9 1.49581 0.00079 0.00000 0.02802 0.02807 1.52388 A10 1.88034 0.00025 0.00000 -0.00108 -0.00115 1.87919 A11 2.20678 -0.00003 0.00000 0.00296 0.00240 2.20918 A12 1.86774 -0.00051 0.00000 -0.00445 -0.00452 1.86322 A13 2.14995 -0.00046 0.00000 -0.01688 -0.01744 2.13251 A14 1.70692 -0.00002 0.00000 0.00573 0.00577 1.71269 A15 1.44808 0.00109 0.00000 0.03971 0.03983 1.48791 A16 1.88017 -0.00004 0.00000 0.00118 0.00122 1.88139 A17 2.28721 0.00003 0.00000 -0.00230 -0.00232 2.28488 A18 2.11521 0.00003 0.00000 0.00123 0.00120 2.11641 A19 1.90447 -0.00010 0.00000 -0.00125 -0.00130 1.90317 A20 1.61544 0.00055 0.00000 0.01900 0.01920 1.63464 A21 1.75630 -0.00045 0.00000 -0.01193 -0.01202 1.74429 A22 1.68893 0.00054 0.00000 0.01415 0.01423 1.70317 A23 2.07794 0.00009 0.00000 0.00196 0.00200 2.07995 A24 2.12434 -0.00045 0.00000 -0.01327 -0.01365 2.11069 A25 2.01308 0.00010 0.00000 0.00252 0.00256 2.01564 A26 2.07178 0.00002 0.00000 -0.00158 -0.00177 2.07001 A27 2.09460 0.00012 0.00000 0.00102 0.00109 2.09570 A28 2.09324 -0.00019 0.00000 -0.00156 -0.00148 2.09176 A29 2.07892 -0.00011 0.00000 -0.00312 -0.00336 2.07556 A30 2.09491 -0.00021 0.00000 -0.00180 -0.00176 2.09315 A31 2.09220 0.00022 0.00000 0.00140 0.00141 2.09361 A32 1.57168 0.00083 0.00000 0.02674 0.02702 1.59869 A33 1.75813 -0.00050 0.00000 -0.01379 -0.01388 1.74425 A34 1.65898 0.00071 0.00000 0.01899 0.01913 1.67812 A35 2.08332 0.00004 0.00000 0.00153 0.00151 2.08483 A36 2.13953 -0.00042 0.00000 -0.01415 -0.01479 2.12474 A37 2.01825 0.00004 0.00000 0.00212 0.00210 2.02036 A38 1.88866 -0.00015 0.00000 -0.00647 -0.00643 1.88223 A39 1.88083 0.00043 0.00000 0.01275 0.01267 1.89351 A40 1.97550 -0.00006 0.00000 -0.00221 -0.00237 1.97313 A41 1.84984 -0.00005 0.00000 -0.00244 -0.00238 1.84746 A42 1.93736 -0.00017 0.00000 -0.00693 -0.00701 1.93036 A43 1.92638 0.00002 0.00000 0.00562 0.00569 1.93207 A44 1.97347 0.00002 0.00000 -0.00175 -0.00193 1.97154 A45 1.88138 0.00050 0.00000 0.01409 0.01404 1.89541 A46 1.88810 -0.00037 0.00000 -0.00821 -0.00821 1.87989 A47 1.92069 0.00014 0.00000 0.00714 0.00718 1.92787 A48 1.93937 -0.00020 0.00000 -0.00793 -0.00801 1.93136 A49 1.85613 -0.00008 0.00000 -0.00299 -0.00292 1.85322 D1 -0.06419 -0.00010 0.00000 -0.00502 -0.00497 -0.06916 D2 -2.80351 0.00063 0.00000 0.02640 0.02617 -2.77734 D3 1.89394 -0.00022 0.00000 -0.00566 -0.00565 1.88829 D4 3.10565 -0.00033 0.00000 -0.00481 -0.00474 3.10091 D5 0.36634 0.00039 0.00000 0.02661 0.02640 0.39273 D6 -1.21940 -0.00046 0.00000 -0.00545 -0.00542 -1.22482 D7 0.09341 0.00004 0.00000 0.00902 0.00891 0.10233 D8 -3.07337 0.00025 0.00000 0.00881 0.00869 -3.06468 D9 0.01135 0.00011 0.00000 -0.00073 -0.00072 0.01064 D10 -2.81396 0.00099 0.00000 0.05246 0.05259 -2.76137 D11 1.83158 -0.00002 0.00000 0.00345 0.00346 1.83504 D12 2.72991 -0.00076 0.00000 -0.03859 -0.03861 2.69129 D13 -0.09541 0.00012 0.00000 0.01461 0.01470 -0.08071 D14 -1.73305 -0.00089 0.00000 -0.03440 -0.03444 -1.76749 D15 -1.84529 0.00027 0.00000 -0.00205 -0.00205 -1.84733 D16 1.61258 0.00114 0.00000 0.05114 0.05126 1.66385 D17 -0.02506 0.00014 0.00000 0.00213 0.00213 -0.02293 D18 -2.95801 0.00022 0.00000 0.00396 0.00394 -2.95407 D19 1.22727 0.00007 0.00000 -0.00076 -0.00074 1.22653 D20 -0.82244 -0.00008 0.00000 -0.00449 -0.00441 -0.82685 D21 -1.00751 0.00005 0.00000 0.00324 0.00323 -1.00428 D22 -3.10542 -0.00010 0.00000 -0.00148 -0.00145 -3.10687 D23 1.12807 -0.00025 0.00000 -0.00522 -0.00513 1.12294 D24 1.20068 0.00039 0.00000 0.01447 0.01437 1.21506 D25 -0.89723 0.00024 0.00000 0.00975 0.00970 -0.88753 D26 -2.94693 0.00009 0.00000 0.00601 0.00602 -2.94091 D27 0.04503 -0.00009 0.00000 0.00622 0.00615 0.05118 D28 -3.13420 0.00043 0.00000 0.00965 0.00950 -3.12471 D29 2.88300 -0.00084 0.00000 -0.04056 -0.04008 2.84292 D30 -0.29623 -0.00033 0.00000 -0.03713 -0.03674 -0.33296 D31 -1.88748 0.00041 0.00000 0.00908 0.00909 -1.87838 D32 1.21648 0.00092 0.00000 0.01251 0.01244 1.22891 D33 1.05425 -0.00026 0.00000 -0.00796 -0.00785 1.04640 D34 -3.13538 -0.00009 0.00000 -0.00206 -0.00208 -3.13746 D35 -1.08787 0.00004 0.00000 0.00234 0.00215 -1.08572 D36 2.99701 -0.00013 0.00000 -0.00813 -0.00811 2.98890 D37 -1.19261 0.00004 0.00000 -0.00222 -0.00234 -1.19496 D38 0.85489 0.00017 0.00000 0.00217 0.00189 0.85679 D39 -1.14528 -0.00050 0.00000 -0.02222 -0.02193 -1.16721 D40 0.94828 -0.00033 0.00000 -0.01631 -0.01617 0.93212 D41 2.99579 -0.00021 0.00000 -0.01191 -0.01193 2.98386 D42 -0.08642 0.00003 0.00000 -0.00942 -0.00931 -0.09573 D43 3.08835 -0.00042 0.00000 -0.01235 -0.01217 3.07618 D44 1.20733 -0.00003 0.00000 -0.00870 -0.00873 1.19860 D45 -1.70271 0.00024 0.00000 0.00181 0.00172 -1.70099 D46 3.01640 -0.00021 0.00000 -0.01109 -0.01104 3.00536 D47 0.10637 0.00006 0.00000 -0.00059 -0.00059 0.10578 D48 -0.53054 -0.00095 0.00000 -0.03553 -0.03536 -0.56590 D49 2.84260 -0.00068 0.00000 -0.02503 -0.02491 2.81769 D50 -1.18151 -0.00002 0.00000 0.00503 0.00498 -1.17654 D51 0.94558 0.00052 0.00000 0.02281 0.02281 0.96839 D52 2.94604 0.00050 0.00000 0.02234 0.02233 2.96837 D53 0.51580 0.00088 0.00000 0.03408 0.03391 0.54971 D54 2.64289 0.00142 0.00000 0.05185 0.05175 2.69464 D55 -1.63984 0.00140 0.00000 0.05139 0.05127 -1.58857 D56 -3.01712 0.00018 0.00000 0.01054 0.01049 -3.00663 D57 -0.89003 0.00072 0.00000 0.02832 0.02833 -0.86170 D58 1.11043 0.00070 0.00000 0.02785 0.02785 1.13828 D59 0.02518 -0.00021 0.00000 -0.00704 -0.00708 0.01810 D60 -2.91826 0.00031 0.00000 0.01294 0.01286 -2.90540 D61 2.93540 -0.00044 0.00000 -0.01719 -0.01715 2.91825 D62 -0.00804 0.00008 0.00000 0.00280 0.00278 -0.00526 D63 -1.20819 0.00011 0.00000 0.01120 0.01130 -1.19689 D64 -2.99485 0.00020 0.00000 0.01151 0.01147 -2.98338 D65 0.46789 0.00145 0.00000 0.05000 0.04977 0.51767 D66 1.73556 -0.00046 0.00000 -0.00913 -0.00900 1.72656 D67 -0.05110 -0.00037 0.00000 -0.00882 -0.00884 -0.05994 D68 -2.87154 0.00088 0.00000 0.02967 0.02947 -2.84208 D69 -2.93064 -0.00036 0.00000 -0.01937 -0.01939 -2.95004 D70 -0.93751 -0.00027 0.00000 -0.01901 -0.01903 -0.95654 D71 1.19770 0.00001 0.00000 -0.00427 -0.00425 1.19345 D72 1.72415 -0.00175 0.00000 -0.06177 -0.06159 1.66256 D73 -2.56591 -0.00167 0.00000 -0.06141 -0.06123 -2.62714 D74 -0.43070 -0.00138 0.00000 -0.04667 -0.04644 -0.47714 D75 -1.10736 -0.00054 0.00000 -0.02465 -0.02466 -1.13201 D76 0.88577 -0.00046 0.00000 -0.02428 -0.02429 0.86148 D77 3.02098 -0.00017 0.00000 -0.00954 -0.00951 3.01147 D78 -0.04493 0.00021 0.00000 0.00505 0.00509 -0.03984 D79 -2.14980 -0.00055 0.00000 -0.01687 -0.01681 -2.16661 D80 2.08218 -0.00041 0.00000 -0.01279 -0.01276 2.06941 D81 -2.17274 0.00057 0.00000 0.02023 0.02024 -2.15250 D82 2.00558 -0.00018 0.00000 -0.00170 -0.00166 2.00392 D83 -0.04563 -0.00005 0.00000 0.00239 0.00239 -0.04324 D84 2.06469 0.00073 0.00000 0.02400 0.02397 2.08866 D85 -0.04018 -0.00003 0.00000 0.00207 0.00207 -0.03811 D86 -2.09139 0.00011 0.00000 0.00616 0.00612 -2.08527 Item Value Threshold Converged? Maximum Force 0.007885 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.109653 0.001800 NO RMS Displacement 0.023395 0.001200 NO Predicted change in Energy=-4.602000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006182 -0.297485 -0.035910 2 6 0 -0.001526 -0.180301 1.439046 3 6 0 1.325607 -0.286414 1.858140 4 6 0 2.162320 -0.455224 0.656116 5 1 0 -0.872377 -0.432939 2.020447 6 1 0 1.667767 -0.567605 2.838646 7 8 0 1.322220 -0.378690 -0.465484 8 8 0 -0.920895 -0.301018 -0.815770 9 8 0 3.349850 -0.599947 0.537394 10 6 0 -0.611762 1.951283 1.644734 11 6 0 -0.320347 1.996315 3.001717 12 6 0 1.021734 1.919533 3.403393 13 6 0 2.007178 1.823735 2.433573 14 1 0 -1.650108 1.880857 1.327321 15 1 0 -1.113102 1.862395 3.734145 16 1 0 1.266077 1.731293 4.446351 17 1 0 3.032502 1.615141 2.731571 18 6 0 1.832653 2.430848 1.059070 19 1 0 2.301251 3.423679 1.067851 20 1 0 2.405979 1.836121 0.341726 21 6 0 0.344277 2.532444 0.623159 22 1 0 0.189370 2.019839 -0.330961 23 1 0 0.059925 3.579427 0.457554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479611 0.000000 3 C 2.315428 1.395773 0.000000 4 C 2.281706 2.317497 1.474261 0.000000 5 H 2.235452 1.077142 2.208835 3.327354 0.000000 6 H 3.337385 2.212561 1.075887 2.240681 2.672063 7 O 1.398492 2.327853 2.325458 1.403428 3.316483 8 O 1.202038 2.438034 3.492389 3.420006 2.839699 9 O 3.418056 3.495826 2.437259 1.202192 4.478230 10 C 2.871976 2.226734 2.967529 3.803179 2.427673 11 C 3.819345 2.698378 3.037728 4.204228 2.677481 12 C 4.219074 3.052052 2.710415 3.806303 3.321795 13 C 3.827732 3.006682 2.290937 2.894318 3.681724 14 H 3.050584 2.641718 3.719370 4.521327 2.537507 15 H 4.483711 3.267366 3.752876 5.057075 2.874590 16 H 5.081854 3.782180 3.282305 4.466542 3.891259 17 H 4.533286 3.754937 2.700423 3.057964 4.466364 18 C 3.467577 3.213517 2.877346 2.932655 4.054962 19 H 4.515483 4.292928 3.916788 3.903167 5.084571 20 H 3.242438 3.326582 2.823450 2.325613 4.326010 21 C 2.926720 2.853811 3.230194 3.497503 3.496593 22 H 2.344202 2.830191 3.376685 3.315537 3.559853 23 H 3.908749 3.886214 4.302130 4.553889 4.405781 6 7 8 9 10 6 H 0.000000 7 O 3.327516 0.000000 8 O 4.486312 2.271629 0.000000 9 O 2.850650 2.272883 4.489952 0.000000 10 C 3.600899 3.690810 3.350001 4.840387 0.000000 11 C 3.248519 4.512224 4.495733 5.126774 1.388652 12 C 2.630999 4.510026 5.148398 4.470107 2.400458 13 C 2.449038 3.704642 4.862758 3.357454 2.738135 14 H 4.391738 4.141792 3.144069 5.637194 1.088060 15 H 3.800007 5.346975 5.041729 6.016667 2.150553 16 H 2.833902 5.346149 6.050046 5.005671 3.379902 17 H 2.576498 4.137824 5.646648 3.133965 3.817704 18 C 3.490672 3.237022 4.308149 3.429249 2.558935 19 H 4.412183 4.215166 5.272913 4.191719 3.314572 20 H 3.543651 2.594516 4.120103 2.619849 3.289050 21 C 4.033648 3.258255 3.420481 4.341970 1.515049 22 H 4.350509 2.656010 2.618035 4.195944 2.133046 23 H 5.045060 4.255829 4.200145 5.319506 2.124009 11 12 13 14 15 11 C 0.000000 12 C 1.403005 0.000000 13 C 2.402072 1.385940 0.000000 14 H 2.141307 3.383831 3.821361 0.000000 15 H 1.087586 2.161061 3.380699 2.466073 0.000000 16 H 2.161931 1.087612 2.146871 4.272570 2.486949 17 H 3.385243 2.141772 1.087935 4.895851 4.272273 18 C 2.932253 2.532762 1.512714 3.536111 4.019531 19 H 3.556682 3.058492 2.124028 4.249808 4.604838 20 H 3.812358 3.361086 2.129558 4.174356 4.888059 21 C 2.527192 2.926484 2.558341 2.213139 3.500164 22 H 3.371515 3.827309 3.314443 2.480504 4.271570 23 H 3.020533 3.515437 3.283124 2.562392 3.880752 16 17 18 19 20 16 H 0.000000 17 H 2.464593 0.000000 18 C 3.504863 2.214107 0.000000 19 H 3.917911 2.563884 1.097895 0.000000 20 H 4.261257 2.480468 1.094068 1.748875 0.000000 21 C 4.013522 3.537428 1.554221 2.195859 2.194239 22 H 4.905637 4.198366 2.191231 2.896115 2.323707 23 H 4.558608 4.226793 2.196274 2.328145 2.925150 21 22 23 21 C 0.000000 22 H 1.094124 0.000000 23 H 1.097476 1.752378 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 -1.457402 -1.129645 -0.217163 2 6 0 -0.354606 -0.700528 -1.105390 3 6 0 -0.352662 0.695191 -1.117568 4 6 0 -1.438209 1.151939 -0.230765 5 1 0 0.010312 -1.342153 -1.889856 6 1 0 0.073285 1.329129 -1.875345 7 8 0 -2.025675 0.016387 0.348041 8 8 0 -1.852599 -2.230336 0.060678 9 8 0 -1.813291 2.259428 0.048605 10 6 0 1.385425 -1.372888 0.110573 11 6 0 2.309652 -0.699919 -0.677636 12 6 0 2.317765 0.702859 -0.653768 13 6 0 1.420400 1.364387 0.169607 14 1 0 1.283221 -2.450948 0.004666 15 1 0 2.850070 -1.231169 -1.457742 16 1 0 2.868072 1.255294 -1.411974 17 1 0 1.314985 2.444097 0.087655 18 6 0 0.923981 0.751511 1.460441 19 1 0 1.553054 1.130480 2.276544 20 1 0 -0.083245 1.129619 1.659221 21 6 0 0.933163 -0.802539 1.439307 22 1 0 -0.063036 -1.193990 1.666156 23 1 0 1.600758 -1.196396 2.216254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1999526 0.8888837 0.6768133 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6887690539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674907419 A.U. after 12 cycles Convg = 0.9381D-08 -V/T = 2.0090 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 -0.000433997 -0.004698486 0.000539830 2 6 0.000184347 -0.001028772 0.001331685 3 6 -0.000518139 0.000085998 -0.000186238 4 6 -0.000556139 -0.004244563 0.000987488 5 1 -0.001049038 -0.005349056 -0.002137082 6 1 0.001640731 -0.007109777 -0.001491383 7 8 0.000039257 -0.000072904 -0.000156974 8 8 -0.000100240 -0.000270622 -0.000010084 9 8 0.000132010 -0.000569375 0.000033938 10 6 -0.000275955 0.001973843 -0.000070094 11 6 0.000481680 0.004964967 0.001545116 12 6 -0.000417385 0.007431804 0.001529090 13 6 -0.000338954 -0.000069781 -0.000301949 14 1 0.000131568 -0.000867659 -0.000169541 15 1 0.000036714 0.000093278 0.000067811 16 1 -0.000124104 -0.000029578 0.000054561 17 1 -0.000116351 -0.000515531 -0.000068408 18 6 0.000579714 -0.000387625 -0.000039927 19 1 -0.000997427 0.000387660 0.000518757 20 1 0.001472112 0.005733935 -0.001021757 21 6 -0.000075340 -0.001433593 -0.000619248 22 1 -0.000241581 0.005733583 -0.001225125 23 1 0.000546518 0.000242253 0.000889532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007431804 RMS 0.002090600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005121974 RMS 0.000862862 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 --- -0.01069 0.00132 0.01016 0.01163 0.01305 Eigenvalues --- 0.01374 0.01436 0.01792 0.01872 0.01997 Eigenvalues --- 0.02166 0.02687 0.02865 0.03177 0.03560 Eigenvalues --- 0.03579 0.03699 0.04025 0.04295 0.04451 Eigenvalues --- 0.04980 0.05422 0.05733 0.06376 0.07528 Eigenvalues --- 0.08133 0.08711 0.09291 0.09894 0.10537 Eigenvalues --- 0.11451 0.11574 0.11845 0.12580 0.13240 Eigenvalues --- 0.14640 0.17728 0.18383 0.19290 0.21711 Eigenvalues --- 0.22160 0.23819 0.24811 0.25347 0.28067 Eigenvalues --- 0.28959 0.30540 0.31955 0.32054 0.32708 Eigenvalues --- 0.34728 0.35684 0.35732 0.35760 0.35852 Eigenvalues --- 0.37112 0.37329 0.37838 0.43869 0.48370 Eigenvalues --- 0.50901 0.92801 0.93827 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.45806 -0.44039 0.19315 -0.18900 0.18402 D74 D30 D10 D55 D12 1 -0.17816 -0.17107 0.15211 0.14780 -0.14717 RFO step: Lambda0=1.031364427D-04 Lambda=-5.67473629D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.02331387 RMS(Int)= 0.00031403 Iteration 2 RMS(Cart)= 0.00030842 RMS(Int)= 0.00013922 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79606 0.00012 0.00000 0.00102 0.00103 2.79709 R2 2.64277 0.00019 0.00000 0.00039 0.00030 2.64307 R3 2.27152 0.00009 0.00000 0.00007 0.00007 2.27159 R4 4.42990 0.00468 0.00000 0.13591 0.13602 4.56592 R5 2.63763 0.00017 0.00000 0.00136 0.00130 2.63893 R6 2.03550 0.00017 0.00000 0.00243 0.00240 2.03791 R7 4.20792 0.00257 0.00000 0.03764 0.03739 4.24531 R8 2.78595 -0.00022 0.00000 0.00235 0.00240 2.78835 R9 2.03313 0.00036 0.00000 0.00284 0.00282 2.03595 R10 4.32924 0.00244 0.00000 0.01492 0.01463 4.34388 R11 2.65209 0.00020 0.00000 -0.00197 -0.00202 2.65007 R12 2.27181 0.00019 0.00000 0.00000 0.00000 2.27182 R13 4.39477 0.00487 0.00000 0.13982 0.13996 4.53473 R14 5.05971 0.00430 0.00000 0.12963 0.12977 5.18948 R15 4.97187 0.00512 0.00000 0.16406 0.16417 5.13604 R16 2.62417 0.00012 0.00000 0.00204 0.00202 2.62619 R17 2.05614 -0.00002 0.00000 -0.00042 -0.00042 2.05572 R18 2.86303 0.00018 0.00000 -0.00015 -0.00019 2.86284 R19 2.65129 0.00020 0.00000 0.00199 0.00207 2.65336 R20 2.05524 0.00001 0.00000 0.00016 0.00016 2.05540 R21 2.61905 0.00007 0.00000 0.00288 0.00286 2.62191 R22 2.05529 0.00003 0.00000 0.00012 0.00012 2.05541 R23 2.05590 -0.00003 0.00000 -0.00039 -0.00039 2.05551 R24 2.85861 0.00024 0.00000 0.00094 0.00090 2.85951 R25 2.07472 -0.00007 0.00000 0.00007 0.00007 2.07480 R26 2.06749 0.00023 0.00000 -0.00092 -0.00088 2.06661 R27 2.93705 0.00012 0.00000 0.00347 0.00353 2.94059 R28 2.06759 0.00012 0.00000 -0.00095 -0.00092 2.06668 R29 2.07393 -0.00004 0.00000 0.00032 0.00032 2.07425 A1 1.88369 -0.00003 0.00000 0.00133 0.00134 1.88503 A2 2.27755 -0.00002 0.00000 -0.00124 -0.00125 2.27630 A3 2.12160 0.00005 0.00000 -0.00007 -0.00007 2.12153 A4 1.87160 -0.00009 0.00000 -0.00090 -0.00087 1.87073 A5 2.11407 -0.00025 0.00000 -0.01583 -0.01601 2.09806 A6 1.73862 -0.00013 0.00000 0.00045 0.00047 1.73909 A7 2.20040 0.00009 0.00000 0.00282 0.00249 2.20289 A8 1.88138 -0.00005 0.00000 -0.00228 -0.00232 1.87905 A9 1.52388 0.00063 0.00000 0.02791 0.02795 1.55183 A10 1.87919 0.00015 0.00000 -0.00140 -0.00150 1.87769 A11 2.20918 0.00000 0.00000 0.00247 0.00172 2.21090 A12 1.86322 -0.00027 0.00000 -0.00220 -0.00225 1.86096 A13 2.13251 -0.00039 0.00000 -0.02022 -0.02081 2.11170 A14 1.71269 -0.00006 0.00000 0.00544 0.00548 1.71817 A15 1.48791 0.00083 0.00000 0.04226 0.04240 1.53031 A16 1.88139 -0.00002 0.00000 0.00162 0.00167 1.88307 A17 2.28488 -0.00002 0.00000 -0.00293 -0.00296 2.28193 A18 2.11641 0.00005 0.00000 0.00143 0.00139 2.11781 A19 1.90317 -0.00001 0.00000 -0.00165 -0.00169 1.90147 A20 1.63464 0.00027 0.00000 0.01503 0.01521 1.64985 A21 1.74429 -0.00026 0.00000 -0.01014 -0.01020 1.73408 A22 1.70317 0.00038 0.00000 0.01160 0.01164 1.71481 A23 2.07995 0.00012 0.00000 0.00262 0.00265 2.08259 A24 2.11069 -0.00039 0.00000 -0.01349 -0.01372 2.09696 A25 2.01564 0.00010 0.00000 0.00365 0.00369 2.01933 A26 2.07001 0.00007 0.00000 -0.00037 -0.00052 2.06949 A27 2.09570 0.00007 0.00000 0.00158 0.00166 2.09735 A28 2.09176 -0.00016 0.00000 -0.00211 -0.00204 2.08972 A29 2.07556 -0.00003 0.00000 -0.00227 -0.00246 2.07309 A30 2.09315 -0.00017 0.00000 -0.00260 -0.00254 2.09061 A31 2.09361 0.00015 0.00000 0.00207 0.00210 2.09572 A32 1.59869 0.00049 0.00000 0.02365 0.02389 1.62258 A33 1.74425 -0.00026 0.00000 -0.01007 -0.01014 1.73410 A34 1.67812 0.00046 0.00000 0.01693 0.01704 1.69516 A35 2.08483 0.00007 0.00000 0.00161 0.00154 2.08637 A36 2.12474 -0.00038 0.00000 -0.01533 -0.01580 2.10894 A37 2.02036 0.00005 0.00000 0.00265 0.00258 2.02294 A38 1.88223 -0.00019 0.00000 -0.00868 -0.00868 1.87355 A39 1.89351 0.00039 0.00000 0.01479 0.01469 1.90819 A40 1.97313 -0.00001 0.00000 -0.00128 -0.00141 1.97172 A41 1.84746 -0.00006 0.00000 -0.00226 -0.00217 1.84529 A42 1.93036 -0.00016 0.00000 -0.00938 -0.00947 1.92088 A43 1.93207 0.00003 0.00000 0.00675 0.00675 1.93883 A44 1.97154 0.00005 0.00000 -0.00074 -0.00089 1.97065 A45 1.89541 0.00039 0.00000 0.01565 0.01556 1.91098 A46 1.87989 -0.00030 0.00000 -0.00958 -0.00961 1.87028 A47 1.92787 0.00013 0.00000 0.00827 0.00824 1.93612 A48 1.93136 -0.00019 0.00000 -0.01012 -0.01021 1.92115 A49 1.85322 -0.00009 0.00000 -0.00368 -0.00357 1.84964 D1 -0.06916 -0.00004 0.00000 -0.00324 -0.00320 -0.07236 D2 -2.77734 0.00046 0.00000 0.02438 0.02417 -2.75317 D3 1.88829 -0.00017 0.00000 -0.00583 -0.00581 1.88248 D4 3.10091 -0.00022 0.00000 -0.00426 -0.00420 3.09672 D5 0.39273 0.00028 0.00000 0.02337 0.02317 0.41590 D6 -1.22482 -0.00035 0.00000 -0.00684 -0.00681 -1.23163 D7 0.10233 0.00003 0.00000 0.00819 0.00809 0.11042 D8 -3.06468 0.00019 0.00000 0.00907 0.00896 -3.05573 D9 0.01064 0.00003 0.00000 -0.00274 -0.00271 0.00793 D10 -2.76137 0.00080 0.00000 0.05630 0.05647 -2.70490 D11 1.83504 -0.00008 0.00000 0.00192 0.00193 1.83697 D12 2.69129 -0.00061 0.00000 -0.03815 -0.03819 2.65310 D13 -0.08071 0.00016 0.00000 0.02089 0.02099 -0.05972 D14 -1.76749 -0.00072 0.00000 -0.03349 -0.03356 -1.80104 D15 -1.84733 0.00023 0.00000 -0.00191 -0.00191 -1.84924 D16 1.66385 0.00100 0.00000 0.05713 0.05727 1.72112 D17 -0.02293 0.00012 0.00000 0.00275 0.00273 -0.02020 D18 -2.95407 0.00021 0.00000 0.00441 0.00440 -2.94967 D19 1.22653 0.00007 0.00000 -0.00011 -0.00011 1.22643 D20 -0.82685 -0.00007 0.00000 -0.00457 -0.00453 -0.83137 D21 -1.00428 0.00005 0.00000 0.00290 0.00292 -1.00136 D22 -3.10687 -0.00009 0.00000 -0.00162 -0.00158 -3.10845 D23 1.12294 -0.00024 0.00000 -0.00608 -0.00600 1.11694 D24 1.21506 0.00037 0.00000 0.01573 0.01567 1.23073 D25 -0.88753 0.00022 0.00000 0.01121 0.01117 -0.87636 D26 -2.94091 0.00008 0.00000 0.00675 0.00675 -2.93416 D27 0.05118 -0.00001 0.00000 0.00781 0.00773 0.05891 D28 -3.12471 0.00034 0.00000 0.01197 0.01179 -3.11291 D29 2.84292 -0.00065 0.00000 -0.04249 -0.04194 2.80098 D30 -0.33296 -0.00029 0.00000 -0.03832 -0.03787 -0.37084 D31 -1.87838 0.00026 0.00000 0.00843 0.00842 -1.86996 D32 1.22891 0.00061 0.00000 0.01259 0.01249 1.24141 D33 1.04640 -0.00021 0.00000 -0.00829 -0.00819 1.03820 D34 -3.13746 -0.00006 0.00000 -0.00281 -0.00282 -3.14028 D35 -1.08572 0.00005 0.00000 0.00208 0.00193 -1.08379 D36 2.98890 -0.00014 0.00000 -0.00833 -0.00835 2.98055 D37 -1.19496 0.00000 0.00000 -0.00286 -0.00298 -1.19794 D38 0.85679 0.00012 0.00000 0.00204 0.00177 0.85856 D39 -1.16721 -0.00044 0.00000 -0.02388 -0.02366 -1.19087 D40 0.93212 -0.00029 0.00000 -0.01841 -0.01829 0.91383 D41 2.98386 -0.00017 0.00000 -0.01351 -0.01353 2.97033 D42 -0.09573 -0.00001 0.00000 -0.00985 -0.00973 -0.10546 D43 3.07618 -0.00032 0.00000 -0.01343 -0.01324 3.06294 D44 1.19860 -0.00001 0.00000 -0.00743 -0.00747 1.19112 D45 -1.70099 0.00010 0.00000 -0.00297 -0.00306 -1.70405 D46 3.00536 -0.00013 0.00000 -0.00983 -0.00979 2.99557 D47 0.10578 -0.00002 0.00000 -0.00537 -0.00538 0.10040 D48 -0.56590 -0.00055 0.00000 -0.02802 -0.02789 -0.59379 D49 2.81769 -0.00044 0.00000 -0.02356 -0.02348 2.79422 D50 -1.17654 0.00004 0.00000 0.00431 0.00426 -1.17228 D51 0.96839 0.00052 0.00000 0.02570 0.02572 0.99411 D52 2.96837 0.00046 0.00000 0.02436 0.02433 2.99270 D53 0.54971 0.00051 0.00000 0.02637 0.02623 0.57594 D54 2.69464 0.00099 0.00000 0.04775 0.04769 2.74233 D55 -1.58857 0.00093 0.00000 0.04641 0.04631 -1.54226 D56 -3.00663 0.00012 0.00000 0.00876 0.00872 -2.99791 D57 -0.86170 0.00060 0.00000 0.03015 0.03018 -0.83152 D58 1.13828 0.00054 0.00000 0.02881 0.02879 1.16707 D59 0.01810 -0.00016 0.00000 -0.00731 -0.00735 0.01075 D60 -2.90540 0.00013 0.00000 0.00688 0.00680 -2.89860 D61 2.91825 -0.00024 0.00000 -0.01123 -0.01122 2.90703 D62 -0.00526 0.00005 0.00000 0.00296 0.00293 -0.00232 D63 -1.19689 0.00009 0.00000 0.01005 0.01017 -1.18672 D64 -2.98338 0.00010 0.00000 0.00766 0.00764 -2.97574 D65 0.51767 0.00090 0.00000 0.04312 0.04292 0.56058 D66 1.72656 -0.00023 0.00000 -0.00474 -0.00463 1.72193 D67 -0.05994 -0.00023 0.00000 -0.00713 -0.00716 -0.06709 D68 -2.84208 0.00058 0.00000 0.02833 0.02812 -2.81395 D69 -2.95004 -0.00039 0.00000 -0.02329 -0.02331 -2.97334 D70 -0.95654 -0.00036 0.00000 -0.02292 -0.02297 -0.97952 D71 1.19345 -0.00004 0.00000 -0.00439 -0.00438 1.18907 D72 1.66256 -0.00120 0.00000 -0.05948 -0.05930 1.60326 D73 -2.62714 -0.00117 0.00000 -0.05911 -0.05897 -2.68610 D74 -0.47714 -0.00085 0.00000 -0.04058 -0.04038 -0.51752 D75 -1.13201 -0.00043 0.00000 -0.02522 -0.02521 -1.15723 D76 0.86148 -0.00040 0.00000 -0.02485 -0.02488 0.83660 D77 3.01147 -0.00008 0.00000 -0.00631 -0.00629 3.00518 D78 -0.03984 0.00013 0.00000 0.00610 0.00614 -0.03371 D79 -2.16661 -0.00051 0.00000 -0.01967 -0.01962 -2.18623 D80 2.06941 -0.00036 0.00000 -0.01402 -0.01398 2.05544 D81 -2.15250 0.00050 0.00000 0.02496 0.02496 -2.12753 D82 2.00392 -0.00014 0.00000 -0.00081 -0.00080 2.00312 D83 -0.04324 0.00001 0.00000 0.00484 0.00485 -0.03839 D84 2.08866 0.00065 0.00000 0.02938 0.02935 2.11801 D85 -0.03811 0.00002 0.00000 0.00361 0.00360 -0.03452 D86 -2.08527 0.00016 0.00000 0.00925 0.00924 -2.07603 Item Value Threshold Converged? Maximum Force 0.005122 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.113310 0.001800 NO RMS Displacement 0.023333 0.001200 NO Predicted change in Energy=-2.856480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005710 -0.321525 -0.035453 2 6 0 -0.000136 -0.199383 1.439646 3 6 0 1.328387 -0.303124 1.857223 4 6 0 2.161898 -0.478993 0.652430 5 1 0 -0.871189 -0.479145 2.010590 6 1 0 1.675530 -0.627565 2.824166 7 8 0 1.322170 -0.398903 -0.467858 8 8 0 -0.922185 -0.332121 -0.813233 9 8 0 3.348117 -0.634988 0.534874 10 6 0 -0.611921 1.952801 1.641335 11 6 0 -0.319765 2.023248 2.998171 12 6 0 1.023218 1.947088 3.400779 13 6 0 2.005454 1.817745 2.429432 14 1 0 -1.649075 1.872387 1.323157 15 1 0 -1.111272 1.904293 3.734643 16 1 0 1.264560 1.771805 4.446758 17 1 0 3.029168 1.602244 2.727295 18 6 0 1.832558 2.444967 1.063256 19 1 0 2.282181 3.445816 1.103275 20 1 0 2.420554 1.884913 0.330745 21 6 0 0.342697 2.546293 0.625687 22 1 0 0.187101 2.066987 -0.344932 23 1 0 0.060074 3.598448 0.491841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480157 0.000000 3 C 2.315681 1.396463 0.000000 4 C 2.279584 2.317818 1.475533 0.000000 5 H 2.227148 1.078414 2.211931 3.323283 0.000000 6 H 3.331313 2.215422 1.077381 2.230485 2.677632 7 O 1.398652 2.329565 2.327062 1.402357 3.310585 8 O 1.202073 2.437879 3.492457 3.417793 2.828108 9 O 3.416385 3.495592 2.436811 1.202194 4.472646 10 C 2.889925 2.246520 2.983388 3.819113 2.473445 11 C 3.847007 2.733359 3.070859 4.233481 2.746153 12 C 4.244171 3.082309 2.745750 3.838734 3.377574 13 C 3.833656 3.011789 2.298680 2.908129 3.704890 14 H 3.059365 2.650433 3.726037 4.527954 2.570481 15 H 4.515546 3.305614 3.788051 5.088587 2.951402 16 H 5.107429 3.811530 3.318899 4.502025 3.945011 17 H 4.532565 3.752410 2.698167 3.064109 4.478686 18 C 3.498553 3.239294 2.904579 2.970990 4.093669 19 H 4.552363 4.313883 3.941156 3.952449 5.115885 20 H 3.299883 3.381374 2.882789 2.399674 4.387051 21 C 2.963592 2.884233 3.256907 3.530235 3.541857 22 H 2.416183 2.890710 3.430663 3.372916 3.626465 23 H 3.955825 3.914776 4.323789 4.590095 4.449788 6 7 8 9 10 6 H 0.000000 7 O 3.318822 0.000000 8 O 4.479518 2.271755 0.000000 9 O 2.835218 2.272811 4.488273 0.000000 10 C 3.645519 3.704040 3.367794 4.858272 0.000000 11 C 3.322392 4.536091 4.520783 5.156298 1.389720 12 C 2.717873 4.534247 5.170810 4.503963 2.401948 13 C 2.498842 3.711428 4.869073 3.377573 2.736785 14 H 4.422193 4.146660 3.154740 5.646259 1.087838 15 H 3.873698 5.374697 5.071536 6.047530 2.152589 16 H 2.925522 5.372964 6.072550 5.043481 3.379991 17 H 2.610320 4.138530 5.647149 3.148594 3.815722 18 C 3.544844 3.269924 4.338437 3.473072 2.559665 19 H 4.463399 4.262856 5.311663 4.255851 3.300671 20 H 3.617286 2.657071 4.171070 2.692944 3.304264 21 C 4.084499 3.290803 3.457699 4.377367 1.514949 22 H 4.418056 2.717370 2.684313 4.250500 2.143999 23 H 5.090052 4.300316 4.256456 5.360509 2.116854 11 12 13 14 15 11 C 0.000000 12 C 1.404099 0.000000 13 C 2.402569 1.387455 0.000000 14 H 2.143711 3.385741 3.818693 0.000000 15 H 1.087669 2.160866 3.380096 2.470934 0.000000 16 H 2.161414 1.087678 2.149567 4.272736 2.483795 17 H 3.386144 2.143907 1.087728 4.891885 4.271911 18 C 2.924763 2.523278 1.513188 3.537961 4.011829 19 H 3.519155 3.018228 2.117991 4.240141 4.562445 20 H 3.826701 3.373651 2.140399 4.188904 4.905169 21 C 2.518157 2.919467 2.559109 2.215349 3.491675 22 H 3.381592 3.839768 3.326504 2.488359 4.284293 23 H 2.984498 3.480885 3.272563 2.567404 3.841611 16 17 18 19 20 16 H 0.000000 17 H 2.469645 0.000000 18 C 3.496263 2.216096 0.000000 19 H 3.875144 2.567915 1.097934 0.000000 20 H 4.276760 2.488727 1.093605 1.747103 0.000000 21 C 4.006276 3.539083 1.556091 2.190622 2.200432 22 H 4.920198 4.210928 2.198498 2.896176 2.340513 23 H 4.519821 4.218721 2.190601 2.309742 2.921304 21 22 23 21 C 0.000000 22 H 1.093639 0.000000 23 H 1.097643 1.749771 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 -1.466796 -1.134486 -0.207894 2 6 0 -0.376871 -0.698509 -1.109477 3 6 0 -0.381490 0.697925 -1.117156 4 6 0 -1.461431 1.145075 -0.216612 5 1 0 -0.047815 -1.339013 -1.912256 6 1 0 -0.011692 1.338350 -1.900645 7 8 0 -2.030702 0.006586 0.371927 8 8 0 -1.855501 -2.237952 0.068243 9 8 0 -1.844478 2.250302 0.060911 10 6 0 1.397786 -1.367626 0.094569 11 6 0 2.324022 -0.690422 -0.689525 12 6 0 2.326603 0.713447 -0.664237 13 6 0 1.414721 1.368528 0.150853 14 1 0 1.291317 -2.444478 -0.016987 15 1 0 2.867806 -1.216869 -1.470663 16 1 0 2.873891 1.266486 -1.424281 17 1 0 1.297980 2.446687 0.066616 18 6 0 0.961657 0.754601 1.457591 19 1 0 1.631814 1.126511 2.243742 20 1 0 -0.032014 1.134670 1.710845 21 6 0 0.977001 -0.801253 1.435179 22 1 0 -0.000851 -1.205636 1.711451 23 1 0 1.683799 -1.181867 2.183770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987438 0.8758361 0.6698862 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9828388681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677822248 A.U. after 13 cycles Convg = 0.3401D-08 -V/T = 2.0091 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 -0.000257123 -0.002449355 0.000248220 2 6 0.000014634 -0.000729472 0.000925131 3 6 -0.000264617 0.000447004 0.000089497 4 6 -0.000244759 -0.002331747 0.000483514 5 1 -0.000554276 -0.002925331 -0.001091631 6 1 0.000865368 -0.003995033 -0.000724948 7 8 -0.000001898 -0.000073553 -0.000161962 8 8 -0.000054196 -0.000239365 0.000001134 9 8 0.000084647 -0.000380741 -0.000004575 10 6 -0.000248493 0.001383481 -0.000144276 11 6 0.000852784 0.002567653 0.001169246 12 6 -0.001021001 0.003979384 0.000803537 13 6 -0.000051610 0.000014208 -0.000243483 14 1 0.000091656 -0.000621882 -0.000127176 15 1 0.000021083 0.000031173 -0.000005419 16 1 -0.000049072 -0.000007689 0.000001971 17 1 -0.000060479 -0.000381559 -0.000070207 18 6 0.000194070 -0.000420724 -0.000145903 19 1 -0.000583607 0.000178024 0.000315950 20 1 0.000975614 0.003397293 -0.000685844 21 6 0.000146631 -0.000874179 -0.000272179 22 1 -0.000193001 0.003327803 -0.000786588 23 1 0.000337642 0.000104608 0.000425991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995033 RMS 0.001182397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002781899 RMS 0.000481589 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 --- -0.01058 0.00140 0.01016 0.01154 0.01298 Eigenvalues --- 0.01308 0.01421 0.01788 0.01847 0.01990 Eigenvalues --- 0.02164 0.02683 0.02861 0.03170 0.03543 Eigenvalues --- 0.03570 0.03689 0.04008 0.04249 0.04424 Eigenvalues --- 0.04955 0.05403 0.05707 0.06341 0.07482 Eigenvalues --- 0.08123 0.08681 0.09273 0.09868 0.10508 Eigenvalues --- 0.11375 0.11498 0.11818 0.12532 0.13201 Eigenvalues --- 0.14629 0.17649 0.18332 0.19246 0.21688 Eigenvalues --- 0.22136 0.23785 0.24785 0.25316 0.28043 Eigenvalues --- 0.28940 0.30490 0.31932 0.32042 0.32706 Eigenvalues --- 0.34618 0.35679 0.35730 0.35758 0.35849 Eigenvalues --- 0.36923 0.37191 0.37793 0.43757 0.48319 Eigenvalues --- 0.50804 0.92800 0.93826 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D48 D53 1 -0.45976 -0.44297 0.19212 -0.18806 0.18333 D74 D30 D10 D55 D12 1 -0.17669 -0.16883 0.14949 0.14685 -0.14612 RFO step: Lambda0=1.492827406D-05 Lambda=-2.28245418D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.02302484 RMS(Int)= 0.00030838 Iteration 2 RMS(Cart)= 0.00029738 RMS(Int)= 0.00012939 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79709 0.00013 0.00000 -0.00094 -0.00094 2.79615 R2 2.64307 0.00013 0.00000 0.00163 0.00155 2.64462 R3 2.27159 0.00005 0.00000 0.00007 0.00007 2.27166 R4 4.56592 0.00268 0.00000 0.13695 0.13704 4.70296 R5 2.63893 0.00008 0.00000 -0.00027 -0.00029 2.63865 R6 2.03791 0.00015 0.00000 0.00309 0.00306 2.04097 R7 4.24531 0.00134 0.00000 0.06108 0.06089 4.30620 R8 2.78835 0.00003 0.00000 0.00533 0.00538 2.79373 R9 2.03595 0.00036 0.00000 0.00325 0.00324 2.03919 R10 4.34388 0.00113 0.00000 0.01515 0.01493 4.35880 R11 2.65007 0.00019 0.00000 -0.00268 -0.00272 2.64735 R12 2.27182 0.00013 0.00000 -0.00013 -0.00013 2.27168 R13 4.53473 0.00278 0.00000 0.14187 0.14198 4.67671 R14 5.18948 0.00230 0.00000 0.11952 0.11965 5.30913 R15 5.13604 0.00274 0.00000 0.16256 0.16262 5.29865 R16 2.62619 0.00024 0.00000 0.00027 0.00026 2.62645 R17 2.05572 0.00000 0.00000 -0.00043 -0.00043 2.05529 R18 2.86284 0.00022 0.00000 -0.00081 -0.00085 2.86199 R19 2.65336 -0.00047 0.00000 0.00065 0.00070 2.65406 R20 2.05540 -0.00002 0.00000 0.00013 0.00013 2.05553 R21 2.62191 0.00033 0.00000 0.00251 0.00248 2.62439 R22 2.05541 -0.00001 0.00000 0.00008 0.00008 2.05549 R23 2.05551 0.00000 0.00000 -0.00039 -0.00039 2.05512 R24 2.85951 0.00024 0.00000 0.00129 0.00126 2.86077 R25 2.07480 -0.00006 0.00000 0.00004 0.00004 2.07483 R26 2.06661 0.00024 0.00000 -0.00080 -0.00076 2.06585 R27 2.94059 -0.00001 0.00000 0.00317 0.00321 2.94380 R28 2.06668 0.00015 0.00000 -0.00075 -0.00073 2.06595 R29 2.07425 -0.00004 0.00000 0.00034 0.00034 2.07458 A1 1.88503 0.00000 0.00000 0.00079 0.00079 1.88582 A2 2.27630 -0.00001 0.00000 -0.00027 -0.00027 2.27603 A3 2.12153 0.00002 0.00000 -0.00043 -0.00044 2.12109 A4 1.87073 -0.00002 0.00000 0.00137 0.00143 1.87216 A5 2.09806 -0.00013 0.00000 -0.01286 -0.01289 2.08517 A6 1.73909 -0.00014 0.00000 -0.00392 -0.00391 1.73518 A7 2.20289 0.00002 0.00000 0.00414 0.00402 2.20691 A8 1.87905 -0.00006 0.00000 -0.00545 -0.00547 1.87359 A9 1.55183 0.00041 0.00000 0.02080 0.02079 1.57262 A10 1.87769 0.00007 0.00000 -0.00302 -0.00314 1.87456 A11 2.21090 -0.00006 0.00000 0.00039 -0.00051 2.21039 A12 1.86096 -0.00013 0.00000 0.00051 0.00046 1.86143 A13 2.11170 -0.00018 0.00000 -0.02063 -0.02121 2.09050 A14 1.71817 -0.00006 0.00000 0.00393 0.00394 1.72211 A15 1.53031 0.00052 0.00000 0.04410 0.04426 1.57457 A16 1.88307 -0.00003 0.00000 0.00164 0.00170 1.88477 A17 2.28193 0.00003 0.00000 -0.00355 -0.00359 2.27834 A18 2.11781 0.00001 0.00000 0.00207 0.00203 2.11983 A19 1.90147 -0.00001 0.00000 -0.00165 -0.00168 1.89979 A20 1.64985 0.00007 0.00000 0.00835 0.00846 1.65831 A21 1.73408 -0.00018 0.00000 -0.01169 -0.01173 1.72235 A22 1.71481 0.00026 0.00000 0.00758 0.00759 1.72240 A23 2.08259 0.00007 0.00000 0.00383 0.00387 2.08646 A24 2.09696 -0.00020 0.00000 -0.01108 -0.01117 2.08579 A25 2.01933 0.00006 0.00000 0.00517 0.00522 2.02455 A26 2.06949 0.00008 0.00000 0.00100 0.00091 2.07040 A27 2.09735 -0.00001 0.00000 0.00076 0.00081 2.09816 A28 2.08972 -0.00008 0.00000 -0.00205 -0.00201 2.08771 A29 2.07309 0.00001 0.00000 -0.00123 -0.00140 2.07169 A30 2.09061 -0.00008 0.00000 -0.00256 -0.00251 2.08810 A31 2.09572 0.00004 0.00000 0.00090 0.00092 2.09664 A32 1.62258 0.00020 0.00000 0.02142 0.02163 1.64422 A33 1.73410 -0.00017 0.00000 -0.01342 -0.01347 1.72063 A34 1.69516 0.00032 0.00000 0.01729 0.01739 1.71255 A35 2.08637 0.00007 0.00000 0.00291 0.00290 2.08927 A36 2.10894 -0.00021 0.00000 -0.01626 -0.01661 2.09233 A37 2.02294 0.00000 0.00000 0.00328 0.00324 2.02618 A38 1.87355 -0.00012 0.00000 -0.01045 -0.01047 1.86308 A39 1.90819 0.00029 0.00000 0.01605 0.01589 1.92409 A40 1.97172 -0.00005 0.00000 -0.00040 -0.00049 1.97123 A41 1.84529 -0.00008 0.00000 -0.00336 -0.00324 1.84206 A42 1.92088 -0.00009 0.00000 -0.01057 -0.01067 1.91021 A43 1.93883 0.00005 0.00000 0.00794 0.00787 1.94670 A44 1.97065 0.00000 0.00000 -0.00018 -0.00032 1.97033 A45 1.91098 0.00026 0.00000 0.01745 0.01734 1.92832 A46 1.87028 -0.00016 0.00000 -0.01034 -0.01040 1.85988 A47 1.93612 0.00009 0.00000 0.00924 0.00913 1.94524 A48 1.92115 -0.00011 0.00000 -0.01139 -0.01147 1.90968 A49 1.84964 -0.00009 0.00000 -0.00581 -0.00569 1.84396 D1 -0.07236 0.00002 0.00000 0.00061 0.00063 -0.07172 D2 -2.75317 0.00027 0.00000 0.01289 0.01281 -2.74036 D3 1.88248 -0.00011 0.00000 -0.00649 -0.00646 1.87602 D4 3.09672 -0.00014 0.00000 -0.00286 -0.00285 3.09387 D5 0.41590 0.00011 0.00000 0.00942 0.00933 0.42524 D6 -1.23163 -0.00027 0.00000 -0.00996 -0.00994 -1.24157 D7 0.11042 -0.00002 0.00000 0.00543 0.00536 0.11577 D8 -3.05573 0.00013 0.00000 0.00853 0.00847 -3.04726 D9 0.00793 -0.00002 0.00000 -0.00608 -0.00603 0.00190 D10 -2.70490 0.00044 0.00000 0.05611 0.05623 -2.64866 D11 1.83697 -0.00011 0.00000 -0.00266 -0.00266 1.83431 D12 2.65310 -0.00034 0.00000 -0.02517 -0.02515 2.62795 D13 -0.05972 0.00012 0.00000 0.03702 0.03711 -0.02261 D14 -1.80104 -0.00043 0.00000 -0.02175 -0.02178 -1.82283 D15 -1.84924 0.00017 0.00000 0.00003 0.00005 -1.84919 D16 1.72112 0.00063 0.00000 0.06222 0.06231 1.78343 D17 -0.02020 0.00008 0.00000 0.00346 0.00341 -0.01679 D18 -2.94967 0.00011 0.00000 0.00351 0.00348 -2.94619 D19 1.22643 0.00005 0.00000 -0.00021 -0.00025 1.22618 D20 -0.83137 -0.00003 0.00000 -0.00467 -0.00469 -0.83606 D21 -1.00136 0.00000 0.00000 0.00172 0.00178 -0.99957 D22 -3.10845 -0.00005 0.00000 -0.00200 -0.00194 -3.11039 D23 1.11694 -0.00014 0.00000 -0.00645 -0.00638 1.11056 D24 1.23073 0.00017 0.00000 0.01303 0.01301 1.24374 D25 -0.87636 0.00012 0.00000 0.00931 0.00928 -0.86708 D26 -2.93416 0.00003 0.00000 0.00485 0.00484 -2.92932 D27 0.05891 0.00001 0.00000 0.00963 0.00954 0.06845 D28 -3.11291 0.00024 0.00000 0.01575 0.01557 -3.09735 D29 2.80098 -0.00039 0.00000 -0.04246 -0.04195 2.75903 D30 -0.37084 -0.00016 0.00000 -0.03634 -0.03593 -0.40677 D31 -1.86996 0.00016 0.00000 0.00836 0.00837 -1.86159 D32 1.24141 0.00038 0.00000 0.01448 0.01439 1.25580 D33 1.03820 -0.00015 0.00000 -0.00861 -0.00847 1.02974 D34 -3.14028 -0.00006 0.00000 -0.00298 -0.00296 3.13994 D35 -1.08379 -0.00001 0.00000 0.00173 0.00158 -1.08221 D36 2.98055 -0.00013 0.00000 -0.01024 -0.01023 2.97032 D37 -1.19794 -0.00004 0.00000 -0.00461 -0.00473 -1.20266 D38 0.85856 0.00000 0.00000 0.00010 -0.00018 0.85838 D39 -1.19087 -0.00024 0.00000 -0.02438 -0.02421 -1.21508 D40 0.91383 -0.00015 0.00000 -0.01875 -0.01870 0.89513 D41 2.97033 -0.00011 0.00000 -0.01404 -0.01416 2.95617 D42 -0.10546 0.00000 0.00000 -0.00918 -0.00909 -0.11455 D43 3.06294 -0.00020 0.00000 -0.01449 -0.01434 3.04861 D44 1.19112 0.00004 0.00000 -0.00521 -0.00523 1.18590 D45 -1.70405 0.00009 0.00000 -0.00358 -0.00364 -1.70769 D46 2.99557 -0.00012 0.00000 -0.01305 -0.01302 2.98255 D47 0.10040 -0.00006 0.00000 -0.01142 -0.01143 0.08897 D48 -0.59379 -0.00027 0.00000 -0.01693 -0.01686 -0.61066 D49 2.79422 -0.00021 0.00000 -0.01529 -0.01527 2.77894 D50 -1.17228 0.00004 0.00000 0.00271 0.00266 -1.16963 D51 0.99411 0.00035 0.00000 0.02768 0.02771 1.02182 D52 2.99270 0.00029 0.00000 0.02412 0.02408 3.01679 D53 0.57594 0.00023 0.00000 0.01448 0.01440 0.59035 D54 2.74233 0.00054 0.00000 0.03945 0.03946 2.78179 D55 -1.54226 0.00048 0.00000 0.03589 0.03583 -1.50643 D56 -2.99791 0.00010 0.00000 0.01060 0.01056 -2.98735 D57 -0.83152 0.00040 0.00000 0.03557 0.03561 -0.79591 D58 1.16707 0.00034 0.00000 0.03201 0.03198 1.19906 D59 0.01075 -0.00009 0.00000 -0.01030 -0.01037 0.00037 D60 -2.89860 0.00006 0.00000 0.00349 0.00340 -2.89520 D61 2.90703 -0.00014 0.00000 -0.01152 -0.01155 2.89548 D62 -0.00232 0.00001 0.00000 0.00226 0.00223 -0.00009 D63 -1.18672 0.00000 0.00000 0.00716 0.00729 -1.17943 D64 -2.97574 0.00007 0.00000 0.00957 0.00955 -2.96619 D65 0.56058 0.00047 0.00000 0.03809 0.03791 0.59849 D66 1.72193 -0.00016 0.00000 -0.00713 -0.00702 1.71491 D67 -0.06709 -0.00010 0.00000 -0.00473 -0.00476 -0.07186 D68 -2.81395 0.00030 0.00000 0.02379 0.02359 -2.79036 D69 -2.97334 -0.00025 0.00000 -0.02482 -0.02485 -2.99819 D70 -0.97952 -0.00026 0.00000 -0.02622 -0.02631 -1.00582 D71 1.18907 -0.00002 0.00000 -0.00413 -0.00416 1.18491 D72 1.60326 -0.00064 0.00000 -0.05750 -0.05731 1.54594 D73 -2.68610 -0.00065 0.00000 -0.05890 -0.05877 -2.74488 D74 -0.51752 -0.00041 0.00000 -0.03680 -0.03662 -0.55414 D75 -1.15723 -0.00027 0.00000 -0.03010 -0.03008 -1.18731 D76 0.83660 -0.00029 0.00000 -0.03149 -0.03154 0.80506 D77 3.00518 -0.00004 0.00000 -0.00940 -0.00939 2.99579 D78 -0.03371 0.00007 0.00000 0.01083 0.01088 -0.02282 D79 -2.18623 -0.00033 0.00000 -0.01892 -0.01888 -2.20511 D80 2.05544 -0.00020 0.00000 -0.01036 -0.01029 2.04514 D81 -2.12753 0.00032 0.00000 0.03181 0.03180 -2.09574 D82 2.00312 -0.00008 0.00000 0.00206 0.00204 2.00516 D83 -0.03839 0.00005 0.00000 0.01062 0.01062 -0.02777 D84 2.11801 0.00045 0.00000 0.03765 0.03765 2.15566 D85 -0.03452 0.00005 0.00000 0.00791 0.00790 -0.02662 D86 -2.07603 0.00017 0.00000 0.01647 0.01648 -2.05955 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.115228 0.001800 NO RMS Displacement 0.023028 0.001200 NO Predicted change in Energy=-1.274830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005735 -0.346294 -0.032755 2 6 0 0.002758 -0.223744 1.441798 3 6 0 1.332082 -0.320252 1.858053 4 6 0 2.162300 -0.500816 0.648201 5 1 0 -0.869178 -0.522376 2.004843 6 1 0 1.683997 -0.688542 2.809348 7 8 0 1.321891 -0.417868 -0.469567 8 8 0 -0.924390 -0.364426 -0.807879 9 8 0 3.347061 -0.667494 0.531317 10 6 0 -0.613764 1.961226 1.637958 11 6 0 -0.319335 2.049300 2.993413 12 6 0 1.023833 1.972540 3.396571 13 6 0 2.003519 1.812263 2.425385 14 1 0 -1.649445 1.868882 1.318995 15 1 0 -1.109577 1.943057 3.733280 16 1 0 1.262197 1.807637 4.444962 17 1 0 3.025166 1.587146 2.722479 18 6 0 1.832178 2.458839 1.067321 19 1 0 2.260988 3.466940 1.140520 20 1 0 2.436733 1.936854 0.320908 21 6 0 0.341440 2.560073 0.626686 22 1 0 0.184574 2.113602 -0.358839 23 1 0 0.063119 3.616741 0.520829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479661 0.000000 3 C 2.316374 1.396312 0.000000 4 C 2.277707 2.317366 1.478380 0.000000 5 H 2.219988 1.080034 2.215389 3.321265 0.000000 6 H 3.324135 2.216482 1.079093 2.221390 2.682078 7 O 1.399470 2.330475 2.329689 1.400918 3.306723 8 O 1.202112 2.437302 3.492966 3.415614 2.817694 9 O 3.415052 3.494317 2.437405 1.202124 4.468670 10 C 2.913011 2.278744 3.006643 3.840287 2.523513 11 C 3.872326 2.770917 3.103385 4.261646 2.809469 12 C 4.265827 3.112458 2.778300 3.868738 3.427098 13 C 3.839130 3.019241 2.306580 2.921289 3.725558 14 H 3.071810 2.669071 3.737967 4.538153 2.607167 15 H 4.543415 3.344130 3.821092 5.118145 3.020538 16 H 5.128062 3.838188 3.350357 4.533711 3.990727 17 H 4.529444 3.748922 2.692941 3.067043 4.486759 18 C 3.529428 3.268526 2.932354 3.007357 4.130850 19 H 4.588612 4.337225 3.964914 3.999401 5.143893 20 H 3.362067 3.442211 2.945776 2.474807 4.451124 21 C 3.000395 2.920403 3.285409 3.561606 3.586978 22 H 2.488702 2.956102 3.486406 3.429389 3.694018 23 H 4.002105 3.949830 4.347223 4.623533 4.494860 6 7 8 9 10 6 H 0.000000 7 O 3.309935 0.000000 8 O 4.471360 2.272243 0.000000 9 O 2.820576 2.272750 4.486712 0.000000 10 C 3.697719 3.721359 3.389286 4.880876 0.000000 11 C 3.397498 4.557716 4.543345 5.185108 1.389857 12 C 2.803926 4.555207 5.189834 4.536171 2.403034 13 C 2.550205 3.717371 4.874896 3.397321 2.737225 14 H 4.457959 4.154157 3.168116 5.658507 1.087612 15 H 3.947533 5.399068 5.097146 6.076937 2.153261 16 H 3.013977 5.395279 6.090267 5.078341 3.379658 17 H 2.642922 4.136470 5.645445 3.160412 3.815486 18 C 3.600363 3.301191 4.368737 3.515127 2.560446 19 H 4.515078 4.308830 5.349977 4.317896 3.283111 20 H 3.694814 2.722580 4.226961 2.766875 3.322763 21 C 4.137628 3.321324 3.494710 4.411353 1.514498 22 H 4.487503 2.777425 2.751737 4.304438 2.155867 23 H 5.138095 4.340905 4.311650 5.398059 2.108762 11 12 13 14 15 11 C 0.000000 12 C 1.404467 0.000000 13 C 2.403018 1.388768 0.000000 14 H 2.146023 3.387252 3.817257 0.000000 15 H 1.087737 2.160018 3.379211 2.475022 0.000000 16 H 2.160241 1.087720 2.151342 4.272362 2.479947 17 H 3.387134 2.146687 1.087522 4.888878 4.271357 18 C 2.916602 2.513029 1.513854 3.540211 4.003410 19 H 3.478647 2.975492 2.110716 4.228135 4.517226 20 H 3.840683 3.384859 2.152213 4.206858 4.921447 21 C 2.509763 2.912579 2.560672 2.218256 3.483832 22 H 3.390524 3.850631 3.339351 2.497727 4.295271 23 H 2.952425 3.449096 3.263223 2.573899 3.807398 16 17 18 19 20 16 H 0.000000 17 H 2.474596 0.000000 18 C 3.486747 2.218696 0.000000 19 H 3.830171 2.572972 1.097955 0.000000 20 H 4.289995 2.497217 1.093200 1.744653 0.000000 21 C 3.999148 3.541372 1.557789 2.184284 2.207296 22 H 4.932686 4.223817 2.206291 2.896739 2.359135 23 H 4.484358 4.211916 2.183795 2.288468 2.914795 21 22 23 21 C 0.000000 22 H 1.093254 0.000000 23 H 1.097822 1.745850 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 1.474417 1.140702 -0.199449 2 6 0 0.402058 0.695686 -1.116730 3 6 0 0.410648 -0.700598 -1.117923 4 6 0 1.484952 -1.136980 -0.200837 5 1 0 0.100945 1.336159 -1.932572 6 1 0 0.100149 -1.345908 -1.925146 7 8 0 2.034315 0.004952 0.396458 8 8 0 1.855626 2.247237 0.075022 9 8 0 1.877003 -2.239425 0.074871 10 6 0 -1.416264 1.362972 0.083730 11 6 0 -2.337483 0.679671 -0.701228 12 6 0 -2.332235 -0.724566 -0.676369 13 6 0 -1.407709 -1.373825 0.131339 14 1 0 -1.304846 2.438477 -0.033635 15 1 0 -2.883107 1.201419 -1.484328 16 1 0 -2.873786 -1.278118 -1.440200 17 1 0 -1.276240 -2.449722 0.042641 18 6 0 -0.998273 -0.759762 1.453096 19 1 0 -1.709500 -1.125170 2.205517 20 1 0 -0.022240 -1.143145 1.762070 21 6 0 -1.020300 0.797727 1.431846 22 1 0 -0.063425 1.215622 1.755817 23 1 0 -1.762378 1.162111 2.154174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969177 0.8631017 0.6631823 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2735230818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679161836 A.U. after 16 cycles Convg = 0.3900D-08 -V/T = 2.0091 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 0.000029342 -0.000600054 -0.000066780 2 6 -0.000127820 -0.000921320 0.000880317 3 6 -0.000246025 -0.000390387 -0.000634540 4 6 -0.000318868 -0.000669360 0.000474840 5 1 0.000165847 -0.000731306 -0.000341386 6 1 0.000237024 -0.000828356 0.000051101 7 8 -0.000012051 -0.000040554 -0.000145698 8 8 -0.000018401 -0.000184628 -0.000015036 9 8 0.000057161 -0.000161912 -0.000061450 10 6 -0.000238326 0.001069930 -0.000088970 11 6 -0.000001236 0.000739928 0.000291003 12 6 -0.000131200 0.000647238 0.000491023 13 6 0.000035784 0.000428589 -0.000154680 14 1 0.000068497 -0.000296826 -0.000068765 15 1 0.000005257 -0.000054698 -0.000049903 16 1 -0.000026135 -0.000054705 -0.000002191 17 1 -0.000021266 -0.000050338 0.000014828 18 6 0.000082342 -0.000199671 0.000038815 19 1 -0.000124995 0.000007836 0.000074011 20 1 0.000401452 0.001223176 -0.000462643 21 6 0.000198948 0.000049021 0.000122052 22 1 -0.000120068 0.000972931 -0.000327850 23 1 0.000104736 0.000045468 -0.000018098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223176 RMS 0.000396143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001029457 RMS 0.000174797 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 --- -0.01055 0.00166 0.01013 0.01101 0.01203 Eigenvalues --- 0.01313 0.01417 0.01783 0.01833 0.01986 Eigenvalues --- 0.02163 0.02679 0.02857 0.03164 0.03525 Eigenvalues --- 0.03565 0.03680 0.03995 0.04209 0.04401 Eigenvalues --- 0.04932 0.05385 0.05679 0.06306 0.07439 Eigenvalues --- 0.08115 0.08654 0.09255 0.09847 0.10482 Eigenvalues --- 0.11308 0.11435 0.11801 0.12498 0.13172 Eigenvalues --- 0.14619 0.17574 0.18299 0.19209 0.21673 Eigenvalues --- 0.22123 0.23754 0.24770 0.25291 0.28031 Eigenvalues --- 0.28926 0.30438 0.31907 0.32023 0.32705 Eigenvalues --- 0.34492 0.35673 0.35729 0.35756 0.35846 Eigenvalues --- 0.36684 0.37075 0.37746 0.43651 0.48273 Eigenvalues --- 0.50742 0.92799 0.93826 Eigenvectors required to have negative eigenvalues: R10 R7 D48 D65 D53 1 -0.46433 -0.46078 -0.18559 0.18440 0.18158 D74 D30 D5 D12 D55 1 -0.16858 -0.16014 0.14444 -0.14258 0.14110 RFO step: Lambda0=4.917995468D-05 Lambda=-2.76018187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01017335 RMS(Int)= 0.00008223 Iteration 2 RMS(Cart)= 0.00008091 RMS(Int)= 0.00004273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79615 0.00022 0.00000 0.00381 0.00382 2.79998 R2 2.64462 -0.00005 0.00000 -0.00121 -0.00123 2.64339 R3 2.27166 0.00003 0.00000 -0.00004 -0.00004 2.27162 R4 4.70296 0.00099 0.00000 0.05460 0.05460 4.75757 R5 2.63865 -0.00021 0.00000 0.00359 0.00354 2.64219 R6 2.04097 -0.00025 0.00000 -0.00025 -0.00026 2.04070 R7 4.30620 0.00077 0.00000 -0.01455 -0.01464 4.29156 R8 2.79373 -0.00020 0.00000 -0.00332 -0.00332 2.79042 R9 2.03919 0.00027 0.00000 0.00282 0.00281 2.04200 R10 4.35880 0.00054 0.00000 -0.00946 -0.00952 4.34928 R11 2.64735 0.00007 0.00000 0.00019 0.00015 2.64751 R12 2.27168 0.00008 0.00000 0.00004 0.00004 2.27173 R13 4.67671 0.00103 0.00000 0.06320 0.06324 4.73994 R14 5.30913 0.00063 0.00000 0.04597 0.04603 5.35515 R15 5.29865 0.00063 0.00000 0.05660 0.05662 5.35527 R16 2.62645 0.00006 0.00000 0.00626 0.00625 2.63270 R17 2.05529 -0.00002 0.00000 -0.00022 -0.00022 2.05507 R18 2.86199 0.00020 0.00000 0.00143 0.00143 2.86341 R19 2.65406 0.00005 0.00000 -0.00643 -0.00638 2.64768 R20 2.05553 -0.00003 0.00000 -0.00021 -0.00021 2.05531 R21 2.62439 0.00025 0.00000 0.00692 0.00694 2.63133 R22 2.05549 0.00000 0.00000 -0.00020 -0.00020 2.05529 R23 2.05512 -0.00001 0.00000 0.00004 0.00004 2.05516 R24 2.86077 0.00019 0.00000 0.00140 0.00141 2.86218 R25 2.07483 -0.00004 0.00000 0.00007 0.00007 2.07490 R26 2.06585 0.00028 0.00000 0.00067 0.00068 2.06653 R27 2.94380 0.00007 0.00000 0.00057 0.00060 2.94440 R28 2.06595 0.00021 0.00000 0.00040 0.00040 2.06635 R29 2.07458 0.00002 0.00000 -0.00005 -0.00005 2.07454 A1 1.88582 0.00000 0.00000 0.00113 0.00115 1.88697 A2 2.27603 0.00002 0.00000 -0.00106 -0.00107 2.27496 A3 2.12109 -0.00002 0.00000 -0.00005 -0.00006 2.12103 A4 1.87216 -0.00004 0.00000 -0.00393 -0.00396 1.86820 A5 2.08517 0.00002 0.00000 -0.00474 -0.00492 2.08025 A6 1.73518 -0.00013 0.00000 0.00057 0.00059 1.73577 A7 2.20691 0.00000 0.00000 -0.00565 -0.00587 2.20103 A8 1.87359 -0.00004 0.00000 0.00295 0.00293 1.87651 A9 1.57262 0.00018 0.00000 0.02238 0.02243 1.59505 A10 1.87456 0.00006 0.00000 0.00201 0.00202 1.87658 A11 2.21039 -0.00006 0.00000 -0.00691 -0.00694 2.20345 A12 1.86143 0.00001 0.00000 -0.00615 -0.00618 1.85524 A13 2.09050 -0.00002 0.00000 -0.00361 -0.00376 2.08674 A14 1.72211 -0.00010 0.00000 0.00730 0.00731 1.72942 A15 1.57457 0.00009 0.00000 0.01537 0.01539 1.58996 A16 1.88477 0.00009 0.00000 0.00030 0.00030 1.88507 A17 2.27834 0.00002 0.00000 0.00104 0.00104 2.27938 A18 2.11983 -0.00011 0.00000 -0.00138 -0.00138 2.11845 A19 1.89979 -0.00010 0.00000 -0.00037 -0.00040 1.89938 A20 1.65831 -0.00011 0.00000 0.00880 0.00884 1.66714 A21 1.72235 -0.00007 0.00000 -0.01384 -0.01386 1.70849 A22 1.72240 0.00012 0.00000 0.01292 0.01296 1.73536 A23 2.08646 -0.00002 0.00000 0.00113 0.00118 2.08764 A24 2.08579 0.00002 0.00000 -0.00567 -0.00582 2.07998 A25 2.02455 0.00002 0.00000 0.00098 0.00105 2.02560 A26 2.07040 0.00002 0.00000 -0.00316 -0.00323 2.06717 A27 2.09816 -0.00005 0.00000 -0.00158 -0.00159 2.09657 A28 2.08771 0.00002 0.00000 0.00185 0.00185 2.08956 A29 2.07169 -0.00008 0.00000 -0.00424 -0.00428 2.06742 A30 2.08810 0.00003 0.00000 0.00229 0.00228 2.09038 A31 2.09664 0.00005 0.00000 -0.00044 -0.00045 2.09619 A32 1.64422 -0.00006 0.00000 0.01418 0.01423 1.65844 A33 1.72063 -0.00004 0.00000 -0.00866 -0.00869 1.71194 A34 1.71255 0.00014 0.00000 0.01009 0.01012 1.72267 A35 2.08927 -0.00004 0.00000 -0.00171 -0.00169 2.08757 A36 2.09233 0.00007 0.00000 -0.00456 -0.00475 2.08759 A37 2.02618 -0.00005 0.00000 -0.00027 -0.00025 2.02593 A38 1.86308 0.00001 0.00000 -0.00309 -0.00310 1.85998 A39 1.92409 0.00015 0.00000 0.00747 0.00746 1.93154 A40 1.97123 -0.00008 0.00000 -0.00405 -0.00409 1.96714 A41 1.84206 -0.00007 0.00000 -0.00113 -0.00111 1.84095 A42 1.91021 -0.00002 0.00000 -0.00350 -0.00354 1.90667 A43 1.94670 0.00000 0.00000 0.00401 0.00405 1.95075 A44 1.97033 0.00002 0.00000 -0.00313 -0.00319 1.96715 A45 1.92832 -0.00001 0.00000 0.00088 0.00090 1.92922 A46 1.85988 0.00000 0.00000 0.00096 0.00097 1.86085 A47 1.94524 0.00004 0.00000 0.00459 0.00463 1.94987 A48 1.90968 -0.00002 0.00000 -0.00097 -0.00098 1.90870 A49 1.84396 -0.00003 0.00000 -0.00250 -0.00251 1.84145 D1 -0.07172 0.00004 0.00000 -0.00442 -0.00441 -0.07614 D2 -2.74036 0.00007 0.00000 0.02330 0.02327 -2.71708 D3 1.87602 -0.00007 0.00000 -0.00216 -0.00218 1.87384 D4 3.09387 -0.00007 0.00000 -0.00556 -0.00554 3.08833 D5 0.42524 -0.00003 0.00000 0.02217 0.02214 0.44738 D6 -1.24157 -0.00017 0.00000 -0.00330 -0.00331 -1.24489 D7 0.11577 -0.00005 0.00000 0.00670 0.00669 0.12246 D8 -3.04726 0.00005 0.00000 0.00770 0.00768 -3.03958 D9 0.00190 -0.00003 0.00000 0.00053 0.00053 0.00243 D10 -2.64866 0.00000 0.00000 0.01909 0.01904 -2.62963 D11 1.83431 -0.00011 0.00000 0.00701 0.00699 1.84129 D12 2.62795 -0.00006 0.00000 -0.02932 -0.02924 2.59871 D13 -0.02261 -0.00003 0.00000 -0.01077 -0.01073 -0.03334 D14 -1.82283 -0.00014 0.00000 -0.02285 -0.02278 -1.84561 D15 -1.84919 0.00015 0.00000 0.00030 0.00031 -1.84888 D16 1.78343 0.00018 0.00000 0.01885 0.01882 1.80225 D17 -0.01679 0.00007 0.00000 0.00677 0.00677 -0.01002 D18 -2.94619 -0.00003 0.00000 -0.00284 -0.00286 -2.94905 D19 1.22618 0.00003 0.00000 -0.00336 -0.00336 1.22282 D20 -0.83606 -0.00001 0.00000 -0.00415 -0.00411 -0.84018 D21 -0.99957 -0.00014 0.00000 -0.00601 -0.00606 -1.00564 D22 -3.11039 -0.00008 0.00000 -0.00652 -0.00656 -3.11695 D23 1.11056 -0.00012 0.00000 -0.00731 -0.00732 1.10324 D24 1.24374 -0.00008 0.00000 -0.00238 -0.00238 1.24135 D25 -0.86708 -0.00002 0.00000 -0.00290 -0.00288 -0.86996 D26 -2.92932 -0.00005 0.00000 -0.00368 -0.00363 -2.93295 D27 0.06845 0.00001 0.00000 0.00347 0.00346 0.07191 D28 -3.09735 0.00008 0.00000 0.00164 0.00162 -3.09572 D29 2.75903 -0.00003 0.00000 -0.01483 -0.01480 2.74423 D30 -0.40677 0.00004 0.00000 -0.01666 -0.01664 -0.42341 D31 -1.86159 0.00001 0.00000 0.00671 0.00672 -1.85487 D32 1.25580 0.00009 0.00000 0.00488 0.00488 1.26068 D33 1.02974 0.00000 0.00000 -0.00649 -0.00646 1.02328 D34 3.13994 -0.00005 0.00000 -0.00666 -0.00666 3.13327 D35 -1.08221 -0.00008 0.00000 -0.00654 -0.00658 -1.08879 D36 2.97032 0.00004 0.00000 -0.00327 -0.00326 2.96706 D37 -1.20266 -0.00002 0.00000 -0.00343 -0.00346 -1.20612 D38 0.85838 -0.00005 0.00000 -0.00332 -0.00338 0.85500 D39 -1.21508 0.00003 0.00000 -0.00352 -0.00343 -1.21851 D40 0.89513 -0.00003 0.00000 -0.00368 -0.00364 0.89149 D41 2.95617 -0.00005 0.00000 -0.00356 -0.00356 2.95261 D42 -0.11455 0.00002 0.00000 -0.00632 -0.00631 -0.12086 D43 3.04861 -0.00005 0.00000 -0.00472 -0.00471 3.04390 D44 1.18590 0.00005 0.00000 -0.00273 -0.00270 1.18320 D45 -1.70769 0.00009 0.00000 0.01010 0.01010 -1.69759 D46 2.98255 -0.00011 0.00000 -0.01338 -0.01335 2.96920 D47 0.08897 -0.00006 0.00000 -0.00055 -0.00055 0.08841 D48 -0.61066 -0.00003 0.00000 -0.02189 -0.02183 -0.63249 D49 2.77894 0.00001 0.00000 -0.00906 -0.00903 2.76991 D50 -1.16963 0.00008 0.00000 0.00681 0.00679 -1.16283 D51 1.02182 0.00013 0.00000 0.01121 0.01121 1.03304 D52 3.01679 0.00009 0.00000 0.00922 0.00923 3.02602 D53 0.59035 0.00003 0.00000 0.02351 0.02346 0.61381 D54 2.78179 0.00008 0.00000 0.02791 0.02788 2.80967 D55 -1.50643 0.00004 0.00000 0.02592 0.02590 -1.48053 D56 -2.98735 0.00009 0.00000 0.01541 0.01539 -2.97196 D57 -0.79591 0.00014 0.00000 0.01982 0.01981 -0.77609 D58 1.19906 0.00011 0.00000 0.01783 0.01783 1.21689 D59 0.00037 0.00002 0.00000 -0.00254 -0.00253 -0.00216 D60 -2.89520 0.00003 0.00000 0.00834 0.00833 -2.88686 D61 2.89548 -0.00003 0.00000 -0.01579 -0.01577 2.87970 D62 -0.00009 -0.00003 0.00000 -0.00491 -0.00491 -0.00500 D63 -1.17943 -0.00011 0.00000 0.00536 0.00533 -1.17409 D64 -2.96619 -0.00001 0.00000 0.00732 0.00730 -2.95889 D65 0.59849 0.00003 0.00000 0.02482 0.02477 0.62326 D66 1.71491 -0.00012 0.00000 -0.00518 -0.00518 1.70973 D67 -0.07186 -0.00002 0.00000 -0.00322 -0.00321 -0.07506 D68 -2.79036 0.00003 0.00000 0.01428 0.01426 -2.77610 D69 -2.99819 -0.00007 0.00000 -0.00778 -0.00776 -3.00595 D70 -1.00582 -0.00007 0.00000 -0.00708 -0.00705 -1.01288 D71 1.18491 -0.00001 0.00000 0.00102 0.00107 1.18598 D72 1.54594 -0.00010 0.00000 -0.02952 -0.02949 1.51646 D73 -2.74488 -0.00010 0.00000 -0.02881 -0.02878 -2.77366 D74 -0.55414 -0.00004 0.00000 -0.02071 -0.02066 -0.57480 D75 -1.18731 -0.00006 0.00000 -0.01233 -0.01233 -1.19963 D76 0.80506 -0.00006 0.00000 -0.01163 -0.01162 0.79344 D77 2.99579 0.00001 0.00000 -0.00353 -0.00350 2.99230 D78 -0.02282 0.00001 0.00000 -0.00273 -0.00272 -0.02554 D79 -2.20511 -0.00002 0.00000 -0.00512 -0.00511 -2.21022 D80 2.04514 0.00000 0.00000 -0.00416 -0.00416 2.04098 D81 -2.09574 0.00006 0.00000 0.00610 0.00611 -2.08963 D82 2.00516 0.00003 0.00000 0.00371 0.00371 2.00888 D83 -0.02777 0.00005 0.00000 0.00467 0.00467 -0.02310 D84 2.15566 0.00015 0.00000 0.00726 0.00727 2.16293 D85 -0.02662 0.00013 0.00000 0.00488 0.00488 -0.02175 D86 -2.05955 0.00015 0.00000 0.00584 0.00583 -2.05373 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.041981 0.001800 NO RMS Displacement 0.010183 0.001200 NO Predicted change in Energy=-1.163884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007858 -0.352051 -0.029913 2 6 0 0.002589 -0.222704 1.446079 3 6 0 1.335353 -0.322891 1.856723 4 6 0 2.160421 -0.510852 0.646618 5 1 0 -0.862384 -0.541049 2.008794 6 1 0 1.684724 -0.705687 2.804911 7 8 0 1.318092 -0.424628 -0.469558 8 8 0 -0.928427 -0.375283 -0.802593 9 8 0 3.343912 -0.683794 0.525797 10 6 0 -0.608517 1.956454 1.633832 11 6 0 -0.318688 2.060332 2.992549 12 6 0 1.020705 1.984981 3.396779 13 6 0 1.998920 1.807213 2.421901 14 1 0 -1.641636 1.850078 1.311340 15 1 0 -1.111265 1.952686 3.729544 16 1 0 1.260056 1.824024 4.445447 17 1 0 3.018847 1.575685 2.720052 18 6 0 1.834253 2.465391 1.067760 19 1 0 2.256188 3.475135 1.157016 20 1 0 2.445600 1.959069 0.315587 21 6 0 0.343501 2.568903 0.626577 22 1 0 0.183857 2.135812 -0.364691 23 1 0 0.064169 3.626460 0.533277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481685 0.000000 3 C 2.316131 1.398187 0.000000 4 C 2.276916 2.319140 1.476625 0.000000 5 H 2.218617 1.079894 2.213767 3.315688 0.000000 6 H 3.320561 2.215689 1.080580 2.218667 2.673699 7 O 1.398821 2.332592 2.328569 1.401000 3.303069 8 O 1.202090 2.438564 3.492765 3.414612 2.817044 9 O 3.413683 3.496279 2.436375 1.202147 4.462352 10 C 2.908270 2.270997 3.003951 3.837865 2.538221 11 C 3.879625 2.776156 3.115398 4.273214 2.833825 12 C 4.273392 3.116996 2.792320 3.884781 3.442870 13 C 3.834185 3.009673 2.301541 2.924233 3.724521 14 H 3.052469 2.649161 3.725815 4.524543 2.609821 15 H 4.545640 3.344728 3.830359 5.126147 3.040006 16 H 5.135344 3.842724 3.363987 4.549001 4.004447 17 H 4.520998 3.735642 2.680314 3.064255 4.477768 18 C 3.540655 3.274748 2.940388 3.023535 4.146816 19 H 4.602398 4.340078 3.970206 4.019673 5.155653 20 H 3.388230 3.465032 2.969022 2.508270 4.478873 21 C 3.014367 2.929312 3.295376 3.575820 3.610607 22 H 2.517597 2.978983 3.507968 3.454617 3.727417 23 H 4.018821 3.956395 4.354859 4.639447 4.517055 6 7 8 9 10 6 H 0.000000 7 O 3.306897 0.000000 8 O 4.466745 2.271606 0.000000 9 O 2.819175 2.271969 4.484716 0.000000 10 C 3.703697 3.715592 3.387551 4.880609 0.000000 11 C 3.420486 4.565114 4.550506 5.199012 1.393164 12 C 2.833888 4.565437 5.196603 4.556555 2.400659 13 C 2.561266 3.715532 4.871346 3.407246 2.728014 14 H 4.452792 4.135925 3.151129 5.647413 1.087497 15 H 3.967297 5.402394 5.098347 6.087990 2.155175 16 H 3.044854 5.405282 6.096583 5.098555 3.378503 17 H 2.644190 4.131275 5.638818 3.166334 3.805605 18 C 3.618810 3.313906 4.381786 3.534141 2.558629 19 H 4.530056 4.328270 5.367267 4.344914 3.277237 20 H 3.725130 2.751315 4.252479 2.799264 3.326471 21 C 4.155353 3.333552 3.511204 4.426360 1.515254 22 H 4.513656 2.802380 2.781102 4.327712 2.157341 23 H 5.153059 4.357673 4.334022 5.416185 2.110131 11 12 13 14 15 11 C 0.000000 12 C 1.401090 0.000000 13 C 2.400212 1.392442 0.000000 14 H 2.149619 3.384570 3.806420 0.000000 15 H 1.087625 2.158025 3.377032 2.477808 0.000000 16 H 2.158514 1.087612 2.154284 4.271196 2.480370 17 H 3.383530 2.148965 1.087542 4.876460 4.268375 18 C 2.916169 2.513361 1.514600 3.538325 4.003004 19 H 3.464222 2.960323 2.109049 4.225832 4.502831 20 H 3.849373 3.394811 2.158505 4.208194 4.930156 21 C 2.508976 2.910943 2.558080 2.219544 3.482021 22 H 3.395484 3.856387 3.341785 2.494624 4.298097 23 H 2.940639 3.436431 3.258807 2.582767 3.794640 16 17 18 19 20 16 H 0.000000 17 H 2.476288 0.000000 18 C 3.485660 2.219213 0.000000 19 H 3.812115 2.575392 1.097989 0.000000 20 H 4.298778 2.501410 1.093559 1.744230 0.000000 21 C 3.997334 3.539293 1.558108 2.181970 2.210754 22 H 4.938911 4.226884 2.210055 2.898954 2.368437 23 H 4.470346 4.209250 2.183335 2.284052 2.915269 21 22 23 21 C 0.000000 22 H 1.093466 0.000000 23 H 1.097797 1.744335 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 1.474217 1.143364 -0.195535 2 6 0 0.402183 0.695271 -1.114962 3 6 0 0.420025 -0.702802 -1.114671 4 6 0 1.494574 -1.133460 -0.197992 5 1 0 0.120387 1.327974 -1.943484 6 1 0 0.127382 -1.345693 -1.932416 7 8 0 2.034930 0.010566 0.403689 8 8 0 1.853856 2.251119 0.076077 9 8 0 1.893838 -2.233419 0.077392 10 6 0 -1.413271 1.355923 0.078811 11 6 0 -2.343381 0.675958 -0.704418 12 6 0 -2.338340 -0.724928 -0.681102 13 6 0 -1.402351 -1.371732 0.121683 14 1 0 -1.289940 2.429429 -0.043763 15 1 0 -2.882875 1.200278 -1.489888 16 1 0 -2.877570 -1.279690 -1.445543 17 1 0 -1.264929 -2.446444 0.027574 18 6 0 -1.011375 -0.764583 1.453043 19 1 0 -1.739216 -1.129800 2.189551 20 1 0 -0.042989 -1.150298 1.783683 21 6 0 -1.037123 0.793201 1.434485 22 1 0 -0.089188 1.217677 1.776402 23 1 0 -1.793007 1.153175 2.144566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977871 0.8587923 0.6613446 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6001926653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679258448 A.U. after 12 cycles Convg = 0.5912D-08 -V/T = 2.0092 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 -0.000444544 -0.000265339 0.000274516 2 6 -0.000019116 0.000207378 -0.000853645 3 6 0.000021129 0.001070389 0.002062246 4 6 0.000406775 0.000216834 -0.000495081 5 1 -0.000362510 0.000040785 0.000038668 6 1 0.000176557 -0.000020602 -0.000451419 7 8 -0.000213743 -0.000095641 -0.000031237 8 8 -0.000108804 -0.000034214 -0.000053127 9 8 0.000148130 -0.000228232 0.000156669 10 6 -0.000418768 -0.000258027 -0.000240298 11 6 -0.001176393 -0.000653813 -0.000817284 12 6 0.001513968 -0.000751294 -0.000443916 13 6 0.000708103 -0.000422006 0.000152683 14 1 -0.000032871 0.000360753 0.000089276 15 1 -0.000031675 0.000302329 0.000140257 16 1 -0.000034705 0.000126279 0.000068659 17 1 0.000006767 0.000270497 0.000046030 18 6 -0.000161735 -0.000018361 0.000419452 19 1 0.000003123 -0.000066420 0.000017288 20 1 0.000005602 0.000446957 -0.000059522 21 6 -0.000257630 -0.000565746 -0.000056760 22 1 0.000258596 0.000349509 -0.000151059 23 1 0.000013742 -0.000012012 0.000187602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062246 RMS 0.000473098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001384260 RMS 0.000210441 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01016 0.00155 0.00741 0.01048 0.01245 Eigenvalues --- 0.01358 0.01417 0.01784 0.01839 0.02001 Eigenvalues --- 0.02172 0.02676 0.02866 0.03164 0.03529 Eigenvalues --- 0.03560 0.03675 0.04007 0.04185 0.04389 Eigenvalues --- 0.04918 0.05379 0.05704 0.06289 0.07418 Eigenvalues --- 0.08110 0.08647 0.09243 0.09871 0.10454 Eigenvalues --- 0.11250 0.11349 0.11774 0.12470 0.13149 Eigenvalues --- 0.14623 0.17526 0.18289 0.19181 0.21660 Eigenvalues --- 0.22117 0.23735 0.24755 0.25275 0.28026 Eigenvalues --- 0.28913 0.30405 0.31892 0.32014 0.32704 Eigenvalues --- 0.34425 0.35669 0.35727 0.35755 0.35844 Eigenvalues --- 0.36603 0.36993 0.37715 0.43596 0.48264 Eigenvalues --- 0.50674 0.92798 0.93826 Eigenvectors required to have negative eigenvalues: R10 R7 D48 D65 D53 1 -0.48558 -0.45267 -0.18244 0.17959 0.17273 D30 D74 D10 D5 D55 1 -0.17093 -0.17030 0.15830 0.14268 0.14019 RFO step: Lambda0=4.337320865D-07 Lambda=-1.68512979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192548 RMS(Int)= 0.00023899 Iteration 2 RMS(Cart)= 0.00020216 RMS(Int)= 0.00016823 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79998 -0.00026 0.00000 -0.01535 -0.01532 2.78466 R2 2.64339 0.00016 0.00000 0.00679 0.00665 2.65004 R3 2.27162 0.00012 0.00000 0.00032 0.00032 2.27194 R4 4.75757 0.00025 0.00000 0.03723 0.03726 4.79483 R5 2.64219 0.00097 0.00000 0.00083 0.00100 2.64319 R6 2.04070 0.00034 0.00000 0.00265 0.00264 2.04334 R7 4.29156 -0.00030 0.00000 0.06252 0.06251 4.35407 R8 2.79042 0.00047 0.00000 0.01881 0.01886 2.80928 R9 2.04200 -0.00022 0.00000 -0.00377 -0.00374 2.03826 R10 4.34928 -0.00031 0.00000 -0.04810 -0.04805 4.30123 R11 2.64751 0.00032 0.00000 -0.00703 -0.00712 2.64038 R12 2.27173 0.00016 0.00000 -0.00041 -0.00041 2.27132 R13 4.73994 0.00018 0.00000 0.03169 0.03170 4.77164 R14 5.35515 -0.00018 0.00000 0.00637 0.00643 5.36158 R15 5.35527 -0.00050 0.00000 0.05037 0.05024 5.40551 R16 2.63270 -0.00025 0.00000 -0.00457 -0.00453 2.62817 R17 2.05507 -0.00003 0.00000 -0.00017 -0.00017 2.05490 R18 2.86341 -0.00009 0.00000 -0.00216 -0.00220 2.86121 R19 2.64768 0.00138 0.00000 0.00944 0.00946 2.65714 R20 2.05531 0.00009 0.00000 0.00016 0.00016 2.05547 R21 2.63133 -0.00046 0.00000 0.00063 0.00063 2.63197 R22 2.05529 0.00004 0.00000 0.00023 0.00023 2.05552 R23 2.05516 -0.00004 0.00000 -0.00053 -0.00053 2.05462 R24 2.86218 -0.00014 0.00000 0.00026 0.00024 2.86242 R25 2.07490 -0.00006 0.00000 -0.00055 -0.00055 2.07434 R26 2.06653 -0.00011 0.00000 -0.00124 -0.00124 2.06529 R27 2.94440 0.00029 0.00000 0.00275 0.00270 2.94709 R28 2.06635 0.00003 0.00000 -0.00015 -0.00014 2.06621 R29 2.07454 -0.00003 0.00000 0.00042 0.00042 2.07496 A1 1.88697 -0.00004 0.00000 -0.00162 -0.00156 1.88541 A2 2.27496 -0.00001 0.00000 0.00547 0.00544 2.28040 A3 2.12103 0.00005 0.00000 -0.00393 -0.00395 2.11707 A4 1.86820 0.00018 0.00000 0.01285 0.01283 1.88102 A5 2.08025 -0.00023 0.00000 0.00206 0.00174 2.08198 A6 1.73577 -0.00007 0.00000 -0.00320 -0.00309 1.73268 A7 2.20103 0.00007 0.00000 0.00526 0.00479 2.20582 A8 1.87651 -0.00006 0.00000 -0.01596 -0.01589 1.86062 A9 1.59505 0.00007 0.00000 -0.01713 -0.01715 1.57790 A10 1.87658 -0.00027 0.00000 -0.01386 -0.01398 1.86260 A11 2.20345 0.00026 0.00000 0.00126 -0.00041 2.20304 A12 1.85524 0.00020 0.00000 0.01853 0.01837 1.87362 A13 2.08674 -0.00010 0.00000 -0.02005 -0.02062 2.06612 A14 1.72942 -0.00007 0.00000 -0.00249 -0.00236 1.72705 A15 1.58996 0.00007 0.00000 0.04314 0.04316 1.63312 A16 1.88507 -0.00012 0.00000 0.00279 0.00288 1.88795 A17 2.27938 -0.00012 0.00000 -0.00742 -0.00747 2.27191 A18 2.11845 0.00025 0.00000 0.00474 0.00468 2.12314 A19 1.89938 0.00026 0.00000 -0.00035 -0.00043 1.89895 A20 1.66714 -0.00009 0.00000 -0.00835 -0.00828 1.65887 A21 1.70849 0.00017 0.00000 0.01745 0.01746 1.72595 A22 1.73536 0.00002 0.00000 -0.01074 -0.01080 1.72456 A23 2.08764 0.00009 0.00000 -0.00060 -0.00059 2.08705 A24 2.07998 -0.00026 0.00000 0.00158 0.00149 2.08147 A25 2.02560 0.00013 0.00000 -0.00017 -0.00011 2.02549 A26 2.06717 0.00000 0.00000 0.00116 0.00117 2.06835 A27 2.09657 0.00010 0.00000 0.00461 0.00454 2.10111 A28 2.08956 -0.00006 0.00000 -0.00154 -0.00163 2.08793 A29 2.06742 0.00013 0.00000 0.00251 0.00245 2.06987 A30 2.09038 -0.00012 0.00000 -0.00345 -0.00341 2.08697 A31 2.09619 0.00003 0.00000 0.00110 0.00112 2.09731 A32 1.65844 -0.00019 0.00000 0.00070 0.00081 1.65926 A33 1.71194 0.00024 0.00000 -0.00187 -0.00189 1.71005 A34 1.72267 0.00004 0.00000 0.01699 0.01697 1.73964 A35 2.08757 0.00015 0.00000 0.00277 0.00276 2.09033 A36 2.08759 -0.00029 0.00000 -0.01142 -0.01148 2.07611 A37 2.02593 0.00010 0.00000 0.00191 0.00184 2.02777 A38 1.85998 -0.00015 0.00000 -0.00173 -0.00169 1.85829 A39 1.93154 0.00007 0.00000 -0.00225 -0.00225 1.92929 A40 1.96714 0.00024 0.00000 0.00386 0.00379 1.97092 A41 1.84095 -0.00002 0.00000 -0.00035 -0.00036 1.84059 A42 1.90667 0.00003 0.00000 -0.00032 -0.00029 1.90637 A43 1.95075 -0.00019 0.00000 0.00041 0.00043 1.95118 A44 1.96715 0.00020 0.00000 0.00184 0.00170 1.96885 A45 1.92922 0.00019 0.00000 0.01188 0.01190 1.94112 A46 1.86085 -0.00018 0.00000 -0.00726 -0.00726 1.85359 A47 1.94987 -0.00019 0.00000 0.00115 0.00109 1.95096 A48 1.90870 -0.00010 0.00000 -0.00833 -0.00831 1.90039 A49 1.84145 0.00007 0.00000 -0.00021 -0.00019 1.84125 D1 -0.07614 0.00004 0.00000 0.00979 0.00984 -0.06629 D2 -2.71708 -0.00002 0.00000 -0.02640 -0.02633 -2.74341 D3 1.87384 0.00000 0.00000 -0.00498 -0.00488 1.86895 D4 3.08833 0.00001 0.00000 0.01346 0.01346 3.10178 D5 0.44738 -0.00005 0.00000 -0.02273 -0.02271 0.42467 D6 -1.24489 -0.00003 0.00000 -0.00131 -0.00127 -1.24615 D7 0.12246 -0.00003 0.00000 -0.00244 -0.00246 0.12001 D8 -3.03958 -0.00001 0.00000 -0.00558 -0.00552 -3.04510 D9 0.00243 -0.00001 0.00000 -0.01259 -0.01253 -0.01010 D10 -2.62963 0.00027 0.00000 0.06009 0.06013 -2.56950 D11 1.84129 -0.00011 0.00000 -0.01324 -0.01335 1.82795 D12 2.59871 -0.00005 0.00000 0.02590 0.02609 2.62479 D13 -0.03334 0.00022 0.00000 0.09859 0.09874 0.06540 D14 -1.84561 -0.00016 0.00000 0.02526 0.02527 -1.82034 D15 -1.84888 0.00002 0.00000 -0.00780 -0.00771 -1.85660 D16 1.80225 0.00030 0.00000 0.06488 0.06494 1.86719 D17 -0.01002 -0.00008 0.00000 -0.00844 -0.00853 -0.01855 D18 -2.94905 -0.00004 0.00000 0.00021 0.00009 -2.94897 D19 1.22282 -0.00015 0.00000 -0.00076 -0.00085 1.22197 D20 -0.84018 -0.00033 0.00000 -0.00252 -0.00256 -0.84274 D21 -1.00564 0.00010 0.00000 0.00813 0.00807 -0.99757 D22 -3.11695 0.00000 0.00000 0.00715 0.00713 -3.10982 D23 1.10324 -0.00018 0.00000 0.00539 0.00542 1.10866 D24 1.24135 0.00019 0.00000 0.00204 0.00208 1.24344 D25 -0.86996 0.00009 0.00000 0.00107 0.00114 -0.86881 D26 -2.93295 -0.00010 0.00000 -0.00070 -0.00057 -2.93352 D27 0.07191 -0.00003 0.00000 0.01177 0.01163 0.08355 D28 -3.09572 0.00016 0.00000 0.01657 0.01635 -3.07937 D29 2.74423 -0.00015 0.00000 -0.04796 -0.04751 2.69672 D30 -0.42341 0.00004 0.00000 -0.04315 -0.04279 -0.46620 D31 -1.85487 -0.00013 0.00000 -0.00340 -0.00337 -1.85824 D32 1.26068 0.00005 0.00000 0.00141 0.00135 1.26202 D33 1.02328 0.00003 0.00000 0.00656 0.00673 1.03000 D34 3.13327 0.00019 0.00000 0.00921 0.00938 -3.14053 D35 -1.08879 0.00037 0.00000 0.01485 0.01500 -1.07378 D36 2.96706 -0.00023 0.00000 -0.00405 -0.00407 2.96300 D37 -1.20612 -0.00007 0.00000 -0.00141 -0.00141 -1.20753 D38 0.85500 0.00010 0.00000 0.00424 0.00421 0.85921 D39 -1.21851 -0.00033 0.00000 -0.01631 -0.01656 -1.23507 D40 0.89149 -0.00017 0.00000 -0.01366 -0.01390 0.87759 D41 2.95261 0.00000 0.00000 -0.00801 -0.00828 2.94433 D42 -0.12086 0.00003 0.00000 -0.00554 -0.00550 -0.12636 D43 3.04390 -0.00013 0.00000 -0.00960 -0.00952 3.03438 D44 1.18320 0.00002 0.00000 -0.00903 -0.00902 1.17418 D45 -1.69759 -0.00017 0.00000 -0.02686 -0.02692 -1.72451 D46 2.96920 0.00018 0.00000 0.00625 0.00631 2.97551 D47 0.08841 -0.00001 0.00000 -0.01158 -0.01159 0.07683 D48 -0.63249 0.00011 0.00000 0.00816 0.00819 -0.62429 D49 2.76991 -0.00008 0.00000 -0.00967 -0.00970 2.76021 D50 -1.16283 0.00004 0.00000 -0.00637 -0.00638 -1.16921 D51 1.03304 0.00009 0.00000 0.00590 0.00590 1.03894 D52 3.02602 0.00017 0.00000 0.00758 0.00756 3.03358 D53 0.61381 -0.00012 0.00000 -0.02227 -0.02223 0.59158 D54 2.80967 -0.00008 0.00000 -0.00999 -0.00994 2.79973 D55 -1.48053 0.00000 0.00000 -0.00831 -0.00828 -1.48881 D56 -2.97196 -0.00020 0.00000 -0.02056 -0.02055 -2.99252 D57 -0.77609 -0.00015 0.00000 -0.00829 -0.00827 -0.78436 D58 1.21689 -0.00007 0.00000 -0.00661 -0.00661 1.21028 D59 -0.00216 0.00002 0.00000 -0.00272 -0.00278 -0.00493 D60 -2.88686 -0.00013 0.00000 -0.00362 -0.00365 -2.89051 D61 2.87970 0.00023 0.00000 0.01598 0.01592 2.89563 D62 -0.00500 0.00008 0.00000 0.01508 0.01505 0.01005 D63 -1.17409 0.00005 0.00000 -0.00946 -0.00941 -1.18351 D64 -2.95889 -0.00015 0.00000 -0.00828 -0.00828 -2.96717 D65 0.62326 -0.00009 0.00000 0.00834 0.00831 0.63157 D66 1.70973 0.00017 0.00000 -0.00924 -0.00922 1.70051 D67 -0.07506 -0.00002 0.00000 -0.00806 -0.00808 -0.08315 D68 -2.77610 0.00004 0.00000 0.00856 0.00851 -2.76759 D69 -3.00595 -0.00022 0.00000 -0.01368 -0.01372 -3.01967 D70 -1.01288 -0.00028 0.00000 -0.01614 -0.01618 -1.02905 D71 1.18598 -0.00029 0.00000 -0.01441 -0.01447 1.17151 D72 1.51646 0.00006 0.00000 -0.02181 -0.02176 1.49470 D73 -2.77366 -0.00001 0.00000 -0.02428 -0.02421 -2.79787 D74 -0.57480 -0.00002 0.00000 -0.02254 -0.02250 -0.59730 D75 -1.19963 0.00010 0.00000 -0.00612 -0.00613 -1.20577 D76 0.79344 0.00003 0.00000 -0.00859 -0.00859 0.78485 D77 2.99230 0.00003 0.00000 -0.00685 -0.00688 2.98542 D78 -0.02554 0.00009 0.00000 0.02905 0.02908 0.00354 D79 -2.21022 -0.00017 0.00000 0.01081 0.01087 -2.19935 D80 2.04098 -0.00008 0.00000 0.01556 0.01559 2.05657 D81 -2.08963 0.00010 0.00000 0.02902 0.02903 -2.06060 D82 2.00888 -0.00015 0.00000 0.01079 0.01082 2.01970 D83 -0.02310 -0.00006 0.00000 0.01554 0.01554 -0.00756 D84 2.16293 0.00022 0.00000 0.02940 0.02940 2.19233 D85 -0.02175 -0.00003 0.00000 0.01117 0.01118 -0.01056 D86 -2.05373 0.00006 0.00000 0.01592 0.01591 -2.03782 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.061800 0.001800 NO RMS Displacement 0.011911 0.001200 NO Predicted change in Energy=-8.795545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006080 -0.366395 -0.022674 2 6 0 0.008264 -0.239313 1.445344 3 6 0 1.339589 -0.315169 1.867509 4 6 0 2.165299 -0.506324 0.646173 5 1 0 -0.862227 -0.541717 2.011013 6 1 0 1.690934 -0.738390 2.795314 7 8 0 1.322927 -0.428694 -0.465869 8 8 0 -0.924822 -0.392884 -0.797682 9 8 0 3.349034 -0.679143 0.529787 10 6 0 -0.617115 1.970320 1.632941 11 6 0 -0.321778 2.066368 2.988590 12 6 0 1.022833 1.978571 3.390359 13 6 0 1.999352 1.793388 2.414682 14 1 0 -1.652821 1.879462 1.314333 15 1 0 -1.111710 1.979425 3.731262 16 1 0 1.260161 1.815055 4.439218 17 1 0 3.019650 1.560546 2.709489 18 6 0 1.830064 2.470042 1.070107 19 1 0 2.243147 3.481471 1.176453 20 1 0 2.448992 1.980635 0.313900 21 6 0 0.339244 2.568545 0.623006 22 1 0 0.184522 2.139688 -0.370796 23 1 0 0.064952 3.627797 0.531368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473578 0.000000 3 C 2.320827 1.398715 0.000000 4 C 2.276362 2.315765 1.486606 0.000000 5 H 2.213506 1.081289 2.218087 3.321138 0.000000 6 H 3.310483 2.214244 1.078602 2.213072 2.678141 7 O 1.402343 2.327432 2.336197 1.397230 3.304939 8 O 1.202259 2.434215 3.498120 3.412687 2.813333 9 O 3.414647 3.491767 2.441279 1.201932 4.466277 10 C 2.928252 2.304077 3.017810 3.853479 2.552126 11 C 3.884033 2.794048 3.112666 4.276824 2.837226 12 C 4.266886 3.119526 2.771399 3.874337 3.436261 13 C 3.824542 3.005980 2.276115 2.905828 3.715413 14 H 3.089210 2.695473 3.751924 4.551533 2.640551 15 H 4.562601 3.376768 3.840262 5.141548 3.062296 16 H 5.125482 3.840697 3.340338 4.538201 3.994381 17 H 4.509197 3.729074 2.655154 3.042883 4.469490 18 C 3.551193 3.286390 2.938336 3.025038 4.147822 19 H 4.615518 4.348705 3.963389 4.023651 5.150328 20 H 3.413094 3.487905 2.985832 2.525045 4.495177 21 C 3.024901 2.944461 3.296253 3.576287 3.611624 22 H 2.537316 2.998179 3.517174 3.458190 3.736125 23 H 4.033061 3.974054 4.353958 4.638490 4.520382 6 7 8 9 10 6 H 0.000000 7 O 3.296461 0.000000 8 O 4.457710 2.272391 0.000000 9 O 2.808098 2.271379 4.484413 0.000000 10 C 3.743703 3.731492 3.404019 4.895604 0.000000 11 C 3.457606 4.567678 4.554936 5.201770 1.390768 12 C 2.860474 4.555818 5.191998 4.545055 2.403750 13 C 2.578740 3.700374 4.863112 3.389377 2.736480 14 H 4.497461 4.165547 3.186557 5.672788 1.087407 15 H 4.014640 5.416863 5.116064 6.100464 2.155843 16 H 3.067257 5.394277 6.088864 5.086066 3.379861 17 H 2.656681 4.113252 5.628054 3.142579 3.814830 18 C 3.645508 3.319500 4.390260 3.537878 2.560310 19 H 4.553337 4.339749 5.379950 4.353375 3.266964 20 H 3.758346 2.771449 4.272216 2.816221 3.337811 21 C 4.181125 3.337173 3.519415 4.428883 1.514088 22 H 4.536173 2.810977 2.797641 4.332550 2.164779 23 H 5.180044 4.362580 4.348782 5.416173 2.103784 11 12 13 14 15 11 C 0.000000 12 C 1.406096 0.000000 13 C 2.406561 1.392777 0.000000 14 H 2.147032 3.388043 3.815304 0.000000 15 H 1.087710 2.161594 3.383298 2.478778 0.000000 16 H 2.161021 1.087735 2.155370 4.272531 2.480724 17 H 3.391002 2.150722 1.087260 4.886732 4.276402 18 C 2.911006 2.505341 1.514727 3.541034 3.997060 19 H 3.444590 2.940962 2.107670 4.214738 4.476411 20 H 3.852076 3.390949 2.156506 4.223266 4.935278 21 C 2.507014 2.910945 2.562601 2.218354 3.480458 22 H 3.398116 3.856813 3.342516 2.506633 4.304972 23 H 2.936931 3.436759 3.264020 2.573025 3.786949 16 17 18 19 20 16 H 0.000000 17 H 2.480431 0.000000 18 C 3.479182 2.220331 0.000000 19 H 3.793262 2.577423 1.097696 0.000000 20 H 4.296392 2.498193 1.092904 1.743238 0.000000 21 C 3.997412 3.543169 1.559534 2.182793 2.211837 22 H 4.939496 4.226288 2.212045 2.903842 2.371061 23 H 4.470553 4.212834 2.178590 2.276418 2.905870 21 22 23 21 C 0.000000 22 H 1.093389 0.000000 23 H 1.098020 1.744324 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 1.472389 1.149748 -0.200791 2 6 0 0.414717 0.694195 -1.120157 3 6 0 0.416053 -0.704501 -1.113016 4 6 0 1.499430 -1.126409 -0.186578 5 1 0 0.117659 1.331143 -1.941885 6 1 0 0.174442 -1.346393 -1.945470 7 8 0 2.033338 0.018798 0.409825 8 8 0 1.847851 2.258478 0.073388 9 8 0 1.901783 -2.225592 0.086456 10 6 0 -1.434627 1.357047 0.083722 11 6 0 -2.348304 0.667069 -0.705810 12 6 0 -2.322543 -0.738693 -0.689255 13 6 0 -1.379997 -1.378743 0.111851 14 1 0 -1.332206 2.433620 -0.030094 15 1 0 -2.906433 1.185582 -1.482179 16 1 0 -2.853529 -1.294469 -1.458888 17 1 0 -1.231910 -2.451839 0.018739 18 6 0 -1.019180 -0.767906 1.450167 19 1 0 -1.761645 -1.135368 2.170342 20 1 0 -0.058143 -1.152613 1.800663 21 6 0 -1.047508 0.791285 1.433727 22 1 0 -0.104417 1.217951 1.785915 23 1 0 -1.810174 1.140360 2.142342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959417 0.8581152 0.6607928 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1408004546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679131012 A.U. after 12 cycles Convg = 0.6079D-08 -V/T = 2.0092 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 0.000608379 0.000766347 -0.002264170 2 6 -0.002013520 0.000837585 0.004042397 3 6 0.001068320 -0.000861437 -0.006033491 4 6 -0.000836219 0.000191994 0.002261014 5 1 0.000742528 -0.000091988 -0.000437222 6 1 0.000373092 0.001425103 0.002347639 7 8 -0.000009114 -0.000083280 -0.000106870 8 8 -0.000194106 -0.000376301 0.000174302 9 8 0.000237063 0.000002600 -0.000178288 10 6 -0.000174569 0.000276668 -0.000517616 11 6 0.002838955 0.000189405 0.000871653 12 6 -0.002155886 -0.000811818 -0.000037272 13 6 -0.001254976 -0.000873500 0.000290521 14 1 -0.000014144 -0.000485488 -0.000111396 15 1 0.000021601 -0.000345035 -0.000165332 16 1 -0.000030000 0.000074847 0.000025678 17 1 0.000079469 0.000326880 0.000175364 18 6 0.000116189 -0.000786732 -0.000223191 19 1 0.000008456 -0.000013007 0.000048808 20 1 -0.000025590 0.000115842 -0.000710397 21 6 0.000996196 0.000995519 0.000727921 22 1 -0.000209425 -0.000422680 0.000232436 23 1 -0.000172700 -0.000051524 -0.000412489 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033491 RMS 0.001214449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002301874 RMS 0.000387260 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01159 0.00249 0.00816 0.01086 0.01252 Eigenvalues --- 0.01410 0.01503 0.01783 0.01840 0.02004 Eigenvalues --- 0.02250 0.02676 0.02892 0.03167 0.03527 Eigenvalues --- 0.03573 0.03671 0.04044 0.04231 0.04376 Eigenvalues --- 0.04908 0.05398 0.05718 0.06263 0.07425 Eigenvalues --- 0.08122 0.08642 0.09243 0.09948 0.10483 Eigenvalues --- 0.11272 0.11405 0.11811 0.12490 0.13170 Eigenvalues --- 0.14624 0.17509 0.18343 0.19187 0.21702 Eigenvalues --- 0.22125 0.23734 0.24808 0.25298 0.28086 Eigenvalues --- 0.28921 0.30390 0.31892 0.32009 0.32704 Eigenvalues --- 0.34394 0.35668 0.35729 0.35755 0.35843 Eigenvalues --- 0.36422 0.37082 0.37704 0.43611 0.48279 Eigenvalues --- 0.50709 0.92798 0.93828 Eigenvectors required to have negative eigenvalues: R10 R7 D30 D65 D74 1 0.50889 0.39759 0.19649 -0.19112 0.18896 D10 D48 D29 D72 D53 1 -0.18532 0.17041 0.16194 0.16057 -0.15239 RFO step: Lambda0=1.553354786D-05 Lambda=-3.34871862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852256 RMS(Int)= 0.00012875 Iteration 2 RMS(Cart)= 0.00011172 RMS(Int)= 0.00009226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78466 0.00169 0.00000 0.01283 0.01285 2.79751 R2 2.65004 -0.00008 0.00000 -0.00500 -0.00507 2.64497 R3 2.27194 0.00004 0.00000 -0.00029 -0.00029 2.27165 R4 4.79483 -0.00007 0.00000 -0.02452 -0.02450 4.77033 R5 2.64319 -0.00012 0.00000 0.00020 0.00029 2.64348 R6 2.04334 -0.00075 0.00000 -0.00216 -0.00217 2.04117 R7 4.35407 -0.00039 0.00000 -0.04655 -0.04656 4.30751 R8 2.80928 -0.00172 0.00000 -0.01550 -0.01547 2.79381 R9 2.03826 0.00175 0.00000 0.00346 0.00347 2.04173 R10 4.30123 -0.00065 0.00000 0.03697 0.03700 4.33823 R11 2.64038 0.00039 0.00000 0.00626 0.00620 2.64658 R12 2.27132 0.00025 0.00000 0.00038 0.00038 2.27170 R13 4.77164 -0.00005 0.00000 -0.01747 -0.01747 4.75417 R14 5.36158 -0.00021 0.00000 -0.00283 -0.00281 5.35877 R15 5.40551 -0.00061 0.00000 -0.04021 -0.04026 5.36525 R16 2.62817 0.00049 0.00000 0.00282 0.00284 2.63101 R17 2.05490 0.00009 0.00000 0.00005 0.00005 2.05495 R18 2.86121 -0.00004 0.00000 0.00109 0.00107 2.86228 R19 2.65714 -0.00230 0.00000 -0.00484 -0.00483 2.65231 R20 2.05547 -0.00010 0.00000 0.00001 0.00001 2.05548 R21 2.63197 0.00038 0.00000 -0.00197 -0.00197 2.63000 R22 2.05552 0.00001 0.00000 -0.00006 -0.00006 2.05546 R23 2.05462 0.00005 0.00000 0.00031 0.00031 2.05494 R24 2.86242 0.00034 0.00000 -0.00051 -0.00051 2.86191 R25 2.07434 0.00000 0.00000 0.00047 0.00047 2.07482 R26 2.06529 0.00041 0.00000 0.00076 0.00076 2.06605 R27 2.94709 -0.00060 0.00000 -0.00155 -0.00157 2.94553 R28 2.06621 -0.00003 0.00000 -0.00011 -0.00010 2.06611 R29 2.07496 0.00003 0.00000 -0.00024 -0.00024 2.07471 A1 1.88541 -0.00044 0.00000 0.00117 0.00120 1.88661 A2 2.28040 -0.00003 0.00000 -0.00466 -0.00468 2.27572 A3 2.11707 0.00047 0.00000 0.00355 0.00354 2.12061 A4 1.88102 -0.00046 0.00000 -0.01042 -0.01044 1.87058 A5 2.08198 0.00022 0.00000 -0.00292 -0.00312 2.07886 A6 1.73268 0.00014 0.00000 0.00203 0.00209 1.73477 A7 2.20582 0.00015 0.00000 -0.00193 -0.00226 2.20356 A8 1.86062 -0.00013 0.00000 0.01187 0.01188 1.87250 A9 1.57790 0.00019 0.00000 0.01546 0.01544 1.59334 A10 1.86260 0.00060 0.00000 0.01123 0.01116 1.87376 A11 2.20304 -0.00027 0.00000 0.00224 0.00134 2.20437 A12 1.87362 -0.00010 0.00000 -0.01241 -0.01249 1.86113 A13 2.06612 -0.00003 0.00000 0.01426 0.01391 2.08003 A14 1.72705 0.00017 0.00000 0.00160 0.00168 1.72873 A15 1.63312 -0.00053 0.00000 -0.03316 -0.03312 1.60000 A16 1.88795 0.00031 0.00000 -0.00216 -0.00210 1.88585 A17 2.27191 0.00002 0.00000 0.00540 0.00537 2.27727 A18 2.12314 -0.00032 0.00000 -0.00329 -0.00332 2.11982 A19 1.89895 0.00000 0.00000 0.00042 0.00036 1.89931 A20 1.65887 -0.00014 0.00000 0.00416 0.00421 1.66307 A21 1.72595 -0.00023 0.00000 -0.00829 -0.00829 1.71766 A22 1.72456 0.00017 0.00000 0.00764 0.00761 1.73217 A23 2.08705 0.00012 0.00000 0.00033 0.00033 2.08738 A24 2.08147 -0.00007 0.00000 -0.00226 -0.00229 2.07918 A25 2.02549 0.00003 0.00000 0.00033 0.00036 2.02584 A26 2.06835 0.00038 0.00000 0.00047 0.00048 2.06883 A27 2.10111 -0.00031 0.00000 -0.00250 -0.00251 2.09860 A28 2.08793 -0.00010 0.00000 0.00060 0.00058 2.08851 A29 2.06987 -0.00018 0.00000 -0.00090 -0.00094 2.06893 A30 2.08697 0.00007 0.00000 0.00157 0.00158 2.08855 A31 2.09731 0.00012 0.00000 0.00063 0.00064 2.09795 A32 1.65926 0.00020 0.00000 -0.00252 -0.00245 1.65680 A33 1.71005 -0.00006 0.00000 0.01003 0.01002 1.72007 A34 1.73964 -0.00008 0.00000 -0.01390 -0.01390 1.72574 A35 2.09033 -0.00014 0.00000 -0.00318 -0.00318 2.08715 A36 2.07611 0.00027 0.00000 0.00759 0.00754 2.08365 A37 2.02777 -0.00016 0.00000 -0.00160 -0.00157 2.02620 A38 1.85829 0.00007 0.00000 -0.00058 -0.00056 1.85774 A39 1.92929 0.00046 0.00000 0.00456 0.00456 1.93385 A40 1.97092 -0.00030 0.00000 -0.00145 -0.00150 1.96943 A41 1.84059 -0.00008 0.00000 -0.00013 -0.00014 1.84045 A42 1.90637 -0.00007 0.00000 -0.00111 -0.00110 1.90527 A43 1.95118 -0.00007 0.00000 -0.00126 -0.00125 1.94994 A44 1.96885 -0.00005 0.00000 -0.00007 -0.00014 1.96871 A45 1.94112 -0.00024 0.00000 -0.00751 -0.00750 1.93362 A46 1.85359 0.00006 0.00000 0.00409 0.00409 1.85768 A47 1.95096 0.00011 0.00000 -0.00071 -0.00071 1.95025 A48 1.90039 0.00018 0.00000 0.00517 0.00517 1.90556 A49 1.84125 -0.00005 0.00000 -0.00034 -0.00033 1.84093 D1 -0.06629 0.00006 0.00000 -0.00772 -0.00768 -0.07397 D2 -2.74341 0.00020 0.00000 0.02154 0.02154 -2.72187 D3 1.86895 -0.00015 0.00000 0.00296 0.00300 1.87195 D4 3.10178 -0.00018 0.00000 -0.01021 -0.01019 3.09159 D5 0.42467 -0.00004 0.00000 0.01905 0.01903 0.44369 D6 -1.24615 -0.00039 0.00000 0.00046 0.00049 -1.24567 D7 0.12001 -0.00013 0.00000 0.00213 0.00212 0.12213 D8 -3.04510 0.00008 0.00000 0.00420 0.00422 -3.04088 D9 -0.01010 -0.00001 0.00000 0.00952 0.00954 -0.00056 D10 -2.56950 -0.00058 0.00000 -0.04382 -0.04384 -2.61334 D11 1.82795 0.00038 0.00000 0.01095 0.01088 1.83883 D12 2.62479 -0.00016 0.00000 -0.02302 -0.02293 2.60187 D13 0.06540 -0.00073 0.00000 -0.07636 -0.07631 -0.01091 D14 -1.82034 0.00023 0.00000 -0.02159 -0.02159 -1.84193 D15 -1.85660 0.00006 0.00000 0.00646 0.00651 -1.85009 D16 1.86719 -0.00051 0.00000 -0.04688 -0.04687 1.82032 D17 -0.01855 0.00045 0.00000 0.00788 0.00785 -0.01070 D18 -2.94897 0.00031 0.00000 0.00054 0.00049 -2.94848 D19 1.22197 0.00027 0.00000 0.00085 0.00080 1.22277 D20 -0.84274 0.00025 0.00000 0.00067 0.00064 -0.84210 D21 -0.99757 -0.00016 0.00000 -0.00647 -0.00650 -1.00407 D22 -3.10982 -0.00021 0.00000 -0.00616 -0.00618 -3.11600 D23 1.10866 -0.00023 0.00000 -0.00634 -0.00635 1.10231 D24 1.24344 0.00004 0.00000 0.00034 0.00038 1.24382 D25 -0.86881 -0.00001 0.00000 0.00065 0.00070 -0.86812 D26 -2.93352 -0.00003 0.00000 0.00047 0.00053 -2.93299 D27 0.08355 -0.00004 0.00000 -0.00864 -0.00871 0.07484 D28 -3.07937 -0.00009 0.00000 -0.01117 -0.01127 -3.09064 D29 2.69672 0.00036 0.00000 0.03512 0.03531 2.73203 D30 -0.46620 0.00031 0.00000 0.03259 0.03275 -0.43345 D31 -1.85824 -0.00016 0.00000 0.00097 0.00098 -1.85726 D32 1.26202 -0.00021 0.00000 -0.00155 -0.00158 1.26044 D33 1.03000 -0.00034 0.00000 -0.00685 -0.00675 1.02326 D34 -3.14053 -0.00046 0.00000 -0.00879 -0.00866 3.13399 D35 -1.07378 -0.00066 0.00000 -0.01125 -0.01118 -1.08496 D36 2.96300 0.00034 0.00000 0.00241 0.00242 2.96542 D37 -1.20753 0.00023 0.00000 0.00048 0.00050 -1.20703 D38 0.85921 0.00002 0.00000 -0.00198 -0.00201 0.85720 D39 -1.23507 0.00023 0.00000 0.01012 0.00998 -1.22509 D40 0.87759 0.00011 0.00000 0.00819 0.00806 0.88565 D41 2.94433 -0.00009 0.00000 0.00572 0.00555 2.94988 D42 -0.12636 0.00005 0.00000 0.00392 0.00393 -0.12243 D43 3.03438 0.00010 0.00000 0.00606 0.00609 3.04047 D44 1.17418 0.00007 0.00000 0.00715 0.00714 1.18131 D45 -1.72451 0.00022 0.00000 0.01367 0.01364 -1.71087 D46 2.97551 -0.00026 0.00000 0.00003 0.00004 2.97555 D47 0.07683 -0.00010 0.00000 0.00655 0.00654 0.08337 D48 -0.62429 -0.00004 0.00000 -0.00375 -0.00373 -0.62803 D49 2.76021 0.00012 0.00000 0.00277 0.00277 2.76298 D50 -1.16921 0.00005 0.00000 0.00461 0.00460 -1.16461 D51 1.03894 -0.00003 0.00000 -0.00248 -0.00249 1.03645 D52 3.03358 -0.00018 0.00000 -0.00431 -0.00432 3.02926 D53 0.59158 -0.00002 0.00000 0.01350 0.01350 0.60508 D54 2.79973 -0.00011 0.00000 0.00640 0.00641 2.80614 D55 -1.48881 -0.00026 0.00000 0.00457 0.00458 -1.48423 D56 -2.99252 0.00021 0.00000 0.00988 0.00988 -2.98264 D57 -0.78436 0.00013 0.00000 0.00278 0.00279 -0.78157 D58 1.21028 -0.00002 0.00000 0.00095 0.00096 1.21124 D59 -0.00493 0.00005 0.00000 0.00255 0.00252 -0.00241 D60 -2.89051 -0.00001 0.00000 -0.00318 -0.00320 -2.89371 D61 2.89563 -0.00014 0.00000 -0.00436 -0.00438 2.89125 D62 0.01005 -0.00020 0.00000 -0.01009 -0.01010 -0.00005 D63 -1.18351 -0.00012 0.00000 0.00718 0.00721 -1.17630 D64 -2.96717 -0.00013 0.00000 -0.00236 -0.00237 -2.96953 D65 0.63157 -0.00002 0.00000 -0.00877 -0.00879 0.62279 D66 1.70051 -0.00006 0.00000 0.01309 0.01310 1.71361 D67 -0.08315 -0.00008 0.00000 0.00354 0.00353 -0.07962 D68 -2.76759 0.00003 0.00000 -0.00286 -0.00289 -2.77049 D69 -3.01967 0.00019 0.00000 0.00675 0.00672 -3.01295 D70 -1.02905 0.00036 0.00000 0.00852 0.00850 -1.02055 D71 1.17151 0.00041 0.00000 0.00935 0.00932 1.18083 D72 1.49470 -0.00008 0.00000 0.01587 0.01589 1.51059 D73 -2.79787 0.00009 0.00000 0.01764 0.01767 -2.78020 D74 -0.59730 0.00014 0.00000 0.01847 0.01848 -0.57882 D75 -1.20577 0.00003 0.00000 0.01021 0.01020 -1.19557 D76 0.78485 0.00020 0.00000 0.01198 0.01199 0.79684 D77 2.98542 0.00024 0.00000 0.01281 0.01280 2.99822 D78 0.00354 -0.00020 0.00000 -0.02095 -0.02094 -0.01740 D79 -2.19935 0.00007 0.00000 -0.01018 -0.01015 -2.20951 D80 2.05657 -0.00004 0.00000 -0.01253 -0.01252 2.04405 D81 -2.06060 -0.00005 0.00000 -0.01858 -0.01857 -2.07917 D82 2.01970 0.00022 0.00000 -0.00781 -0.00779 2.01190 D83 -0.00756 0.00011 0.00000 -0.01016 -0.01016 -0.01772 D84 2.19233 0.00013 0.00000 -0.01699 -0.01700 2.17533 D85 -0.01056 0.00040 0.00000 -0.00622 -0.00622 -0.01678 D86 -2.03782 0.00029 0.00000 -0.00857 -0.00858 -2.04640 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.044389 0.001800 NO RMS Displacement 0.008532 0.001200 NO Predicted change in Energy=-1.643554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008527 -0.356931 -0.028571 2 6 0 0.002866 -0.227596 1.446104 3 6 0 1.336207 -0.321284 1.858729 4 6 0 2.160928 -0.509855 0.646294 5 1 0 -0.863469 -0.544361 2.008089 6 1 0 1.687899 -0.714900 2.801451 7 8 0 1.318171 -0.426272 -0.469146 8 8 0 -0.929083 -0.381552 -0.801244 9 8 0 3.344471 -0.683228 0.526753 10 6 0 -0.611776 1.959475 1.632576 11 6 0 -0.319226 2.059660 2.990070 12 6 0 1.022499 1.980752 3.394389 13 6 0 2.001010 1.802931 2.420824 14 1 0 -1.646250 1.861953 1.311854 15 1 0 -1.110896 1.962876 3.729672 16 1 0 1.260062 1.823491 4.444119 17 1 0 3.022037 1.578874 2.720481 18 6 0 1.833649 2.465512 1.069323 19 1 0 2.250984 3.476525 1.165092 20 1 0 2.447428 1.967393 0.314027 21 6 0 0.342832 2.567235 0.625836 22 1 0 0.185385 2.137115 -0.366934 23 1 0 0.065208 3.625471 0.534039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480380 0.000000 3 C 2.317645 1.398869 0.000000 4 C 2.277140 2.318749 1.478419 0.000000 5 H 2.216764 1.080141 2.215998 3.317026 0.000000 6 H 3.318890 2.216702 1.080439 2.215966 2.677310 7 O 1.399658 2.331884 2.330311 1.400512 3.303059 8 O 1.202104 2.437787 3.494371 3.414674 2.814812 9 O 3.414301 3.495587 2.436860 1.202132 4.463228 10 C 2.913599 2.279438 3.007930 3.841645 2.544318 11 C 3.879257 2.778329 3.112761 4.271634 2.835738 12 C 4.271350 3.116451 2.784966 3.879584 3.443094 13 C 3.834421 3.010930 2.295693 2.919506 3.726308 14 H 3.066321 2.665300 3.736395 4.534650 2.624469 15 H 4.552045 3.354597 3.834857 5.130931 3.051443 16 H 5.135028 3.843904 3.360075 4.547476 4.006289 17 H 4.526472 3.742027 2.682395 3.067010 4.484728 18 C 3.544738 3.278194 2.938850 3.023057 4.149104 19 H 4.607125 4.342063 3.967531 4.021006 5.155384 20 H 3.398760 3.474976 2.976400 2.515799 4.487850 21 C 3.017026 2.932490 3.293988 3.574126 3.612176 22 H 2.524352 2.985344 3.510226 3.454830 3.732444 23 H 4.022623 3.960035 4.352828 4.637410 4.519155 6 7 8 9 10 6 H 0.000000 7 O 3.304060 0.000000 8 O 4.465326 2.272100 0.000000 9 O 2.814158 2.272385 4.485293 0.000000 10 C 3.715785 3.719372 3.391839 4.884528 0.000000 11 C 3.429623 4.563673 4.550330 5.197503 1.392269 12 C 2.839168 4.561589 5.195429 4.551008 2.403183 13 C 2.565617 3.713159 4.872283 3.401967 2.733586 14 H 4.469410 4.146774 3.164305 5.656998 1.087433 15 H 3.983131 5.407261 5.104762 6.091867 2.155677 16 H 3.053659 5.404164 6.096590 5.096485 3.380391 17 H 2.654784 4.134912 5.644216 3.167571 3.812216 18 C 3.624435 3.315874 4.386055 3.534335 2.559966 19 H 4.534620 4.332747 5.372528 4.348187 3.273435 20 H 3.736156 2.760112 4.261713 2.806373 3.331270 21 C 4.161120 3.333370 3.514209 4.425512 1.514653 22 H 4.519978 2.804390 2.788251 4.328144 2.159875 23 H 5.158789 4.358087 4.339105 5.414656 2.107281 11 12 13 14 15 11 C 0.000000 12 C 1.403540 0.000000 13 C 2.402799 1.391737 0.000000 14 H 2.148603 3.387224 3.812586 0.000000 15 H 1.087713 2.159654 3.379737 2.478434 0.000000 16 H 2.159672 1.087704 2.154797 4.273081 2.480182 17 H 3.386425 2.147979 1.087425 4.884391 4.271658 18 C 2.913564 2.509759 1.514457 3.540170 4.000056 19 H 3.456014 2.952335 2.107194 4.220997 4.491152 20 H 3.850207 3.393999 2.159845 4.214852 4.932374 21 C 2.507101 2.910463 2.560410 2.219119 3.480284 22 H 3.395601 3.856521 3.343616 2.499786 4.300335 23 H 2.937966 3.435565 3.260205 2.577612 3.789395 16 17 18 19 20 16 H 0.000000 17 H 2.476958 0.000000 18 C 3.482879 2.219171 0.000000 19 H 3.803481 2.571933 1.097947 0.000000 20 H 4.299791 2.504425 1.093306 1.743668 0.000000 21 C 3.996718 3.541545 1.558705 2.181433 2.210511 22 H 4.939587 4.229700 2.210758 2.899624 2.368407 23 H 4.468057 4.208554 2.181609 2.279918 2.910773 21 22 23 21 C 0.000000 22 H 1.093336 0.000000 23 H 1.097892 1.743961 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 1.476076 1.143529 -0.196190 2 6 0 0.406305 0.695619 -1.116239 3 6 0 0.418187 -0.703197 -1.113772 4 6 0 1.493453 -1.133544 -0.194900 5 1 0 0.124712 1.330562 -1.943438 6 1 0 0.138547 -1.346700 -1.935388 7 8 0 2.034374 0.010052 0.405953 8 8 0 1.856359 2.250981 0.075818 9 8 0 1.891835 -2.234170 0.079026 10 6 0 -1.416252 1.359597 0.080948 11 6 0 -2.341362 0.677771 -0.704989 12 6 0 -2.333419 -0.725598 -0.684593 13 6 0 -1.399276 -1.373683 0.118087 14 1 0 -1.300633 2.434502 -0.036203 15 1 0 -2.889336 1.201703 -1.484950 16 1 0 -2.875325 -1.278177 -1.448855 17 1 0 -1.268001 -2.449363 0.027680 18 6 0 -1.015482 -0.765500 1.450902 19 1 0 -1.750289 -1.128791 2.181358 20 1 0 -0.051066 -1.152321 1.790887 21 6 0 -1.038393 0.792944 1.433834 22 1 0 -0.091738 1.215715 1.780954 23 1 0 -1.796439 1.150339 2.143059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968236 0.8589502 0.6611448 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4318805511 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679292469 A.U. after 12 cycles Convg = 0.4363D-08 -V/T = 2.0092 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 -0.000056076 0.000106643 0.000018476 2 6 0.000077073 0.000174615 -0.000133411 3 6 -0.000061320 0.000306822 0.000447024 4 6 0.000102658 0.000123407 -0.000132215 5 1 -0.000091038 0.000111842 0.000125431 6 1 0.000019051 0.000467734 0.000065736 7 8 -0.000108552 -0.000077429 -0.000040747 8 8 -0.000064764 -0.000153542 -0.000042948 9 8 0.000051902 -0.000133365 -0.000015125 10 6 0.000043896 -0.000250592 -0.000052401 11 6 0.000566723 -0.000096222 0.000270750 12 6 -0.000786937 -0.000291136 -0.000160815 13 6 0.000084621 -0.000424684 -0.000098857 14 1 -0.000022070 -0.000055316 -0.000009311 15 1 0.000000873 -0.000083866 -0.000029928 16 1 0.000022424 -0.000026060 -0.000037869 17 1 0.000034200 -0.000138116 -0.000068808 18 6 -0.000247961 0.000220872 0.000054368 19 1 0.000063024 -0.000044885 -0.000054182 20 1 0.000091777 0.000142638 -0.000089910 21 6 0.000211055 0.000128440 0.000094051 22 1 0.000116467 0.000012204 -0.000075224 23 1 -0.000047026 -0.000020005 -0.000034085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786937 RMS 0.000187640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000591190 RMS 0.000090697 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01076 0.00226 0.01066 0.01163 0.01371 Eigenvalues --- 0.01425 0.01480 0.01783 0.01838 0.01986 Eigenvalues --- 0.02242 0.02678 0.02904 0.03157 0.03524 Eigenvalues --- 0.03567 0.03674 0.04053 0.04256 0.04387 Eigenvalues --- 0.04904 0.05400 0.05651 0.06270 0.07442 Eigenvalues --- 0.08125 0.08654 0.09208 0.09949 0.10487 Eigenvalues --- 0.11302 0.11405 0.11809 0.12410 0.13168 Eigenvalues --- 0.14604 0.17528 0.18354 0.19236 0.21701 Eigenvalues --- 0.22138 0.23770 0.24814 0.25314 0.28102 Eigenvalues --- 0.28923 0.30398 0.31892 0.32015 0.32705 Eigenvalues --- 0.34428 0.35673 0.35729 0.35757 0.35844 Eigenvalues --- 0.36619 0.37040 0.37712 0.43626 0.48266 Eigenvalues --- 0.50693 0.92798 0.93827 Eigenvectors required to have negative eigenvalues: R10 R7 D48 D12 D65 1 -0.46116 -0.45750 -0.17914 -0.17673 0.17630 D5 D30 D53 D74 D10 1 0.17378 -0.17168 0.16976 -0.16635 0.16603 RFO step: Lambda0=1.616694527D-05 Lambda=-1.53432192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215498 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79751 0.00001 0.00000 -0.00102 -0.00102 2.79650 R2 2.64497 -0.00002 0.00000 0.00046 0.00045 2.64542 R3 2.27165 0.00008 0.00000 0.00003 0.00003 2.27168 R4 4.77033 0.00014 0.00000 -0.00557 -0.00557 4.76477 R5 2.64348 0.00004 0.00000 -0.00247 -0.00247 2.64101 R6 2.04117 0.00015 0.00000 0.00039 0.00039 2.04156 R7 4.30751 -0.00028 0.00000 0.01675 0.01674 4.32426 R8 2.79381 0.00022 0.00000 0.00072 0.00072 2.79453 R9 2.04173 -0.00001 0.00000 -0.00021 -0.00021 2.04152 R10 4.33823 -0.00041 0.00000 0.00959 0.00958 4.34781 R11 2.64658 0.00010 0.00000 -0.00003 -0.00004 2.64655 R12 2.27170 0.00007 0.00000 -0.00002 -0.00002 2.27168 R13 4.75417 0.00011 0.00000 -0.00526 -0.00525 4.74892 R14 5.35877 -0.00017 0.00000 -0.00839 -0.00839 5.35038 R15 5.36525 -0.00042 0.00000 -0.01051 -0.01050 5.35475 R16 2.63101 0.00012 0.00000 -0.00234 -0.00234 2.62867 R17 2.05495 0.00003 0.00000 0.00007 0.00007 2.05502 R18 2.86228 0.00012 0.00000 -0.00037 -0.00037 2.86191 R19 2.65231 -0.00059 0.00000 0.00086 0.00087 2.65317 R20 2.05548 -0.00001 0.00000 0.00003 0.00003 2.05551 R21 2.63000 0.00027 0.00000 -0.00209 -0.00209 2.62791 R22 2.05546 -0.00003 0.00000 0.00001 0.00001 2.05548 R23 2.05494 0.00004 0.00000 0.00006 0.00006 2.05499 R24 2.86191 0.00007 0.00000 0.00000 0.00000 2.86190 R25 2.07482 -0.00002 0.00000 -0.00005 -0.00005 2.07477 R26 2.06605 0.00008 0.00000 0.00000 0.00000 2.06605 R27 2.94553 -0.00018 0.00000 -0.00051 -0.00051 2.94502 R28 2.06611 0.00009 0.00000 0.00000 0.00000 2.06611 R29 2.07471 -0.00001 0.00000 0.00000 0.00000 2.07471 A1 1.88661 0.00000 0.00000 -0.00047 -0.00047 1.88615 A2 2.27572 0.00001 0.00000 0.00035 0.00034 2.27606 A3 2.12061 0.00000 0.00000 0.00016 0.00015 2.12076 A4 1.87058 0.00008 0.00000 0.00122 0.00122 1.87180 A5 2.07886 -0.00007 0.00000 0.00228 0.00224 2.08111 A6 1.73477 0.00002 0.00000 -0.00248 -0.00248 1.73230 A7 2.20356 -0.00001 0.00000 0.00280 0.00276 2.20633 A8 1.87250 -0.00007 0.00000 -0.00137 -0.00137 1.87112 A9 1.59334 0.00003 0.00000 -0.00742 -0.00741 1.58593 A10 1.87376 -0.00008 0.00000 -0.00014 -0.00014 1.87362 A11 2.20437 0.00006 0.00000 0.00221 0.00220 2.20658 A12 1.86113 0.00005 0.00000 0.00126 0.00126 1.86239 A13 2.08003 0.00001 0.00000 0.00224 0.00222 2.08225 A14 1.72873 0.00004 0.00000 -0.00290 -0.00290 1.72583 A15 1.60000 -0.00006 0.00000 -0.00619 -0.00619 1.59381 A16 1.88585 -0.00003 0.00000 -0.00029 -0.00029 1.88556 A17 2.27727 0.00003 0.00000 -0.00011 -0.00011 2.27717 A18 2.11982 0.00000 0.00000 0.00044 0.00044 2.12026 A19 1.89931 0.00004 0.00000 -0.00001 -0.00001 1.89930 A20 1.66307 -0.00003 0.00000 -0.00407 -0.00407 1.65900 A21 1.71766 -0.00006 0.00000 -0.00093 -0.00093 1.71673 A22 1.73217 0.00007 0.00000 -0.00348 -0.00348 1.72869 A23 2.08738 0.00000 0.00000 0.00093 0.00092 2.08830 A24 2.07918 -0.00002 0.00000 0.00201 0.00199 2.08116 A25 2.02584 0.00003 0.00000 0.00088 0.00087 2.02672 A26 2.06883 0.00002 0.00000 0.00138 0.00137 2.07021 A27 2.09860 -0.00004 0.00000 -0.00052 -0.00052 2.09808 A28 2.08851 0.00001 0.00000 -0.00083 -0.00082 2.08769 A29 2.06893 0.00005 0.00000 0.00123 0.00123 2.07016 A30 2.08855 0.00000 0.00000 -0.00071 -0.00071 2.08784 A31 2.09795 -0.00006 0.00000 -0.00056 -0.00055 2.09740 A32 1.65680 -0.00007 0.00000 -0.00309 -0.00309 1.65371 A33 1.72007 -0.00006 0.00000 -0.00292 -0.00292 1.71716 A34 1.72574 0.00011 0.00000 -0.00163 -0.00163 1.72410 A35 2.08715 0.00008 0.00000 0.00197 0.00196 2.08911 A36 2.08365 -0.00003 0.00000 0.00077 0.00075 2.08440 A37 2.02620 -0.00004 0.00000 0.00062 0.00061 2.02681 A38 1.85774 0.00004 0.00000 -0.00019 -0.00019 1.85754 A39 1.93385 0.00002 0.00000 -0.00039 -0.00039 1.93346 A40 1.96943 -0.00006 0.00000 0.00113 0.00113 1.97055 A41 1.84045 -0.00006 0.00000 -0.00067 -0.00067 1.83979 A42 1.90527 0.00007 0.00000 0.00042 0.00042 1.90569 A43 1.94994 -0.00001 0.00000 -0.00040 -0.00039 1.94954 A44 1.96871 0.00001 0.00000 0.00095 0.00095 1.96966 A45 1.93362 0.00005 0.00000 0.00056 0.00056 1.93418 A46 1.85768 -0.00003 0.00000 -0.00066 -0.00066 1.85702 A47 1.95025 -0.00008 0.00000 -0.00042 -0.00042 1.94983 A48 1.90556 0.00004 0.00000 0.00016 0.00016 1.90572 A49 1.84093 0.00002 0.00000 -0.00073 -0.00073 1.84019 D1 -0.07397 0.00004 0.00000 0.00177 0.00178 -0.07219 D2 -2.72187 0.00002 0.00000 -0.00992 -0.00992 -2.73179 D3 1.87195 -0.00001 0.00000 -0.00034 -0.00034 1.87161 D4 3.09159 -0.00006 0.00000 0.00019 0.00019 3.09179 D5 0.44369 -0.00007 0.00000 -0.01150 -0.01150 0.43219 D6 -1.24567 -0.00010 0.00000 -0.00192 -0.00192 -1.24759 D7 0.12213 -0.00005 0.00000 -0.00236 -0.00236 0.11977 D8 -3.04088 0.00004 0.00000 -0.00094 -0.00094 -3.04182 D9 -0.00056 -0.00001 0.00000 -0.00054 -0.00054 -0.00110 D10 -2.61334 0.00000 0.00000 -0.00945 -0.00946 -2.62280 D11 1.83883 0.00002 0.00000 -0.00334 -0.00334 1.83549 D12 2.60187 -0.00002 0.00000 0.01199 0.01200 2.61386 D13 -0.01091 0.00000 0.00000 0.00308 0.00308 -0.00783 D14 -1.84193 0.00001 0.00000 0.00919 0.00920 -1.83273 D15 -1.85009 -0.00004 0.00000 0.00231 0.00231 -1.84778 D16 1.82032 -0.00003 0.00000 -0.00661 -0.00661 1.81371 D17 -0.01070 -0.00001 0.00000 -0.00049 -0.00049 -0.01119 D18 -2.94848 -0.00008 0.00000 0.00040 0.00040 -2.94808 D19 1.22277 -0.00006 0.00000 0.00055 0.00055 1.22332 D20 -0.84210 -0.00009 0.00000 0.00077 0.00077 -0.84133 D21 -1.00407 -0.00001 0.00000 0.00033 0.00033 -1.00374 D22 -3.11600 0.00001 0.00000 0.00048 0.00048 -3.11552 D23 1.10231 -0.00002 0.00000 0.00070 0.00070 1.10301 D24 1.24382 -0.00002 0.00000 -0.00012 -0.00012 1.24370 D25 -0.86812 0.00000 0.00000 0.00003 0.00003 -0.86808 D26 -2.93299 -0.00003 0.00000 0.00025 0.00025 -2.93274 D27 0.07484 -0.00002 0.00000 -0.00085 -0.00085 0.07399 D28 -3.09064 0.00007 0.00000 0.00111 0.00111 -3.08954 D29 2.73203 -0.00001 0.00000 0.00737 0.00738 2.73941 D30 -0.43345 0.00008 0.00000 0.00933 0.00934 -0.42411 D31 -1.85726 -0.00006 0.00000 -0.00103 -0.00103 -1.85829 D32 1.26044 0.00003 0.00000 0.00092 0.00092 1.26136 D33 1.02326 -0.00004 0.00000 0.00051 0.00050 1.02376 D34 3.13399 0.00003 0.00000 0.00128 0.00128 3.13527 D35 -1.08496 -0.00001 0.00000 0.00076 0.00076 -1.08421 D36 2.96542 -0.00009 0.00000 -0.00040 -0.00040 2.96502 D37 -1.20703 -0.00003 0.00000 0.00037 0.00037 -1.20666 D38 0.85720 -0.00006 0.00000 -0.00015 -0.00015 0.85705 D39 -1.22509 -0.00008 0.00000 0.00029 0.00029 -1.22480 D40 0.88565 -0.00002 0.00000 0.00105 0.00106 0.88671 D41 2.94988 -0.00005 0.00000 0.00053 0.00054 2.95042 D42 -0.12243 0.00004 0.00000 0.00201 0.00201 -0.12042 D43 3.04047 -0.00004 0.00000 0.00027 0.00028 3.04074 D44 1.18131 0.00003 0.00000 0.00202 0.00202 1.18333 D45 -1.71087 0.00008 0.00000 0.00200 0.00200 -1.70887 D46 2.97555 -0.00006 0.00000 -0.00132 -0.00132 2.97423 D47 0.08337 -0.00001 0.00000 -0.00134 -0.00134 0.08203 D48 -0.62803 -0.00003 0.00000 0.00805 0.00805 -0.61998 D49 2.76298 0.00002 0.00000 0.00803 0.00803 2.77101 D50 -1.16461 0.00000 0.00000 -0.00212 -0.00212 -1.16673 D51 1.03645 -0.00007 0.00000 -0.00149 -0.00149 1.03496 D52 3.02926 -0.00004 0.00000 -0.00244 -0.00244 3.02683 D53 0.60508 0.00000 0.00000 -0.00845 -0.00846 0.59662 D54 2.80614 -0.00007 0.00000 -0.00782 -0.00783 2.79831 D55 -1.48423 -0.00003 0.00000 -0.00877 -0.00877 -1.49300 D56 -2.98264 0.00002 0.00000 0.00059 0.00060 -2.98204 D57 -0.78157 -0.00005 0.00000 0.00122 0.00123 -0.78035 D58 1.21124 -0.00001 0.00000 0.00028 0.00028 1.21152 D59 -0.00241 0.00002 0.00000 -0.00117 -0.00117 -0.00358 D60 -2.89371 0.00005 0.00000 -0.00093 -0.00093 -2.89464 D61 2.89125 -0.00004 0.00000 -0.00111 -0.00111 2.89014 D62 -0.00005 -0.00001 0.00000 -0.00087 -0.00087 -0.00092 D63 -1.17630 -0.00004 0.00000 -0.00175 -0.00176 -1.17806 D64 -2.96953 0.00006 0.00000 0.00310 0.00310 -2.96643 D65 0.62279 0.00004 0.00000 -0.00534 -0.00535 0.61744 D66 1.71361 -0.00006 0.00000 -0.00201 -0.00202 1.71159 D67 -0.07962 0.00003 0.00000 0.00284 0.00284 -0.07678 D68 -2.77049 0.00002 0.00000 -0.00560 -0.00561 -2.77609 D69 -3.01295 0.00002 0.00000 0.00101 0.00101 -3.01194 D70 -1.02055 -0.00002 0.00000 -0.00007 -0.00007 -1.02062 D71 1.18083 -0.00006 0.00000 -0.00004 -0.00003 1.18080 D72 1.51059 0.00004 0.00000 0.00543 0.00543 1.51602 D73 -2.78020 0.00001 0.00000 0.00435 0.00435 -2.77585 D74 -0.57882 -0.00003 0.00000 0.00439 0.00439 -0.57443 D75 -1.19557 0.00000 0.00000 -0.00306 -0.00306 -1.19862 D76 0.79684 -0.00004 0.00000 -0.00414 -0.00414 0.79270 D77 2.99822 -0.00008 0.00000 -0.00410 -0.00410 2.99412 D78 -0.01740 0.00004 0.00000 0.00233 0.00233 -0.01507 D79 -2.20951 0.00004 0.00000 0.00115 0.00115 -2.20835 D80 2.04405 0.00004 0.00000 0.00220 0.00220 2.04625 D81 -2.07917 -0.00001 0.00000 0.00159 0.00159 -2.07758 D82 2.01190 -0.00001 0.00000 0.00041 0.00042 2.01232 D83 -0.01772 -0.00002 0.00000 0.00146 0.00146 -0.01626 D84 2.17533 0.00002 0.00000 0.00238 0.00237 2.17771 D85 -0.01678 0.00002 0.00000 0.00120 0.00120 -0.01557 D86 -2.04640 0.00002 0.00000 0.00225 0.00225 -2.04416 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.009449 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy= 4.176198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008514 -0.357018 -0.028437 2 6 0 0.003347 -0.231549 1.446028 3 6 0 1.335321 -0.323624 1.859010 4 6 0 2.161251 -0.508399 0.646349 5 1 0 -0.865425 -0.540617 2.008934 6 1 0 1.688782 -0.710911 2.803562 7 8 0 1.318478 -0.425127 -0.469077 8 8 0 -0.929133 -0.381157 -0.801076 9 8 0 3.345023 -0.680464 0.527312 10 6 0 -0.613268 1.964121 1.633443 11 6 0 -0.319322 2.058609 2.989775 12 6 0 1.022888 1.979315 3.394000 13 6 0 2.001956 1.805291 2.421891 14 1 0 -1.647707 1.865801 1.312728 15 1 0 -1.110347 1.957876 3.729560 16 1 0 1.259787 1.818734 4.443385 17 1 0 3.022797 1.578204 2.720004 18 6 0 1.833354 2.465611 1.069439 19 1 0 2.251440 3.476477 1.163136 20 1 0 2.446907 1.966219 0.314801 21 6 0 0.342925 2.566870 0.625493 22 1 0 0.185887 2.134090 -0.366187 23 1 0 0.065985 3.624934 0.529755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479842 0.000000 3 C 2.317210 1.397564 0.000000 4 C 2.277308 2.317905 1.478800 0.000000 5 H 2.217856 1.080347 2.216494 3.319404 0.000000 6 H 3.320583 2.216614 1.080326 2.217613 2.680374 7 O 1.399897 2.331238 2.330360 1.400492 3.305043 8 O 1.202120 2.437494 3.493869 3.414924 2.815251 9 O 3.414628 3.494619 2.437142 1.202120 4.465718 10 C 2.918092 2.288297 3.013578 3.845213 2.545248 11 C 3.878332 2.780664 3.113118 4.270177 2.831299 12 C 4.270283 3.118008 2.785199 3.877393 3.440086 13 C 3.836884 3.015869 2.300764 2.920802 3.727693 14 H 3.070278 2.672569 3.740383 4.537516 2.624408 15 H 4.549211 3.353866 3.832165 5.127578 3.043519 16 H 5.132220 3.842714 3.357737 4.543750 4.001202 17 H 4.526352 3.743701 2.684369 3.065325 4.484785 18 C 3.544720 3.281069 2.941307 3.021796 4.147706 19 H 4.606835 4.345504 3.970426 4.019259 5.154344 20 H 3.397696 3.475751 2.977178 2.513018 4.486185 21 C 3.016663 2.935939 3.295658 3.572677 3.609777 22 H 2.521406 2.985581 3.508997 3.451093 3.728339 23 H 4.021575 3.964333 4.355369 4.635533 4.517444 6 7 8 9 10 6 H 0.000000 7 O 3.305899 0.000000 8 O 4.467173 2.272424 0.000000 9 O 2.815205 2.272636 4.485823 0.000000 10 C 3.718119 3.723001 3.395141 4.887272 0.000000 11 C 3.425989 4.562345 4.549162 5.195543 1.391031 12 C 2.833610 4.559833 5.194312 4.548037 2.403497 13 C 2.564182 3.714781 4.874357 3.401799 2.736106 14 H 4.471487 4.149872 3.167544 5.659302 1.087469 15 H 3.976811 5.404300 5.102017 6.088149 2.154260 16 H 3.045022 5.400985 6.093871 5.092134 3.380125 17 H 2.650778 4.133797 5.644010 3.164381 3.814514 18 C 3.621930 3.314889 4.385687 3.532256 2.560382 19 H 4.532307 4.330941 5.371733 4.345153 3.273372 20 H 3.733057 2.757962 4.260634 2.802982 3.332190 21 C 4.159226 3.331941 3.513416 4.423506 1.514455 22 H 4.516640 2.800525 2.785474 4.324373 2.160106 23 H 5.157831 4.355387 4.337065 5.411889 2.106611 11 12 13 14 15 11 C 0.000000 12 C 1.403999 0.000000 13 C 2.403122 1.390631 0.000000 14 H 2.148085 3.387722 3.814964 0.000000 15 H 1.087727 2.159573 3.379307 2.477562 0.000000 16 H 2.159655 1.087712 2.153471 4.272792 2.479202 17 H 3.387230 2.148208 1.087454 4.886384 4.271562 18 C 2.913307 2.509367 1.514455 3.540727 3.999927 19 H 3.457713 2.954249 2.107028 4.221375 4.493807 20 H 3.849161 3.392561 2.159561 4.215662 4.930995 21 C 2.507335 2.910705 2.561138 2.219551 3.481107 22 H 3.394615 3.855325 3.343590 2.500560 4.299584 23 H 2.941688 3.439131 3.261788 2.577660 3.794943 16 17 18 19 20 16 H 0.000000 17 H 2.477116 0.000000 18 C 3.482950 2.219602 0.000000 19 H 3.806773 2.573378 1.097919 0.000000 20 H 4.298396 2.503439 1.093305 1.743203 0.000000 21 C 3.997079 3.542055 1.558435 2.181485 2.209988 22 H 4.938086 4.228670 2.210221 2.899542 2.367306 23 H 4.472585 4.210586 2.181486 2.280225 2.909695 21 22 23 21 C 0.000000 22 H 1.093338 0.000000 23 H 1.097889 1.743475 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 1.476477 1.143391 -0.196240 2 6 0 0.409647 0.695216 -1.118707 3 6 0 0.419720 -0.702309 -1.116088 4 6 0 1.492548 -1.133860 -0.194321 5 1 0 0.121460 1.332912 -1.941776 6 1 0 0.134410 -1.347421 -1.934338 7 8 0 2.033854 0.009515 0.406560 8 8 0 1.856523 2.250810 0.076307 9 8 0 1.889556 -2.234890 0.079921 10 6 0 -1.420003 1.361251 0.083410 11 6 0 -2.340072 0.678400 -0.705358 12 6 0 -2.331877 -0.725434 -0.685376 13 6 0 -1.401425 -1.374562 0.118830 14 1 0 -1.303673 2.436084 -0.034023 15 1 0 -2.885149 1.201676 -1.487805 16 1 0 -2.871339 -1.277228 -1.451939 17 1 0 -1.267079 -2.449780 0.027105 18 6 0 -1.015411 -0.765424 1.450565 19 1 0 -1.748626 -1.128900 2.182485 20 1 0 -0.050569 -1.152508 1.789035 21 6 0 -1.037426 0.792768 1.433978 22 1 0 -0.089413 1.214457 1.778709 23 1 0 -1.792545 1.150611 2.146091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960080 0.8589702 0.6611955 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3614949777 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679297607 A.U. after 10 cycles Convg = 0.4724D-08 -V/T = 2.0092 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 0.000054687 -0.000070984 0.000042450 2 6 0.000188153 -0.000426751 0.000207102 3 6 -0.000374248 -0.000285537 -0.000032929 4 6 -0.000128694 -0.000122526 0.000055374 5 1 0.000156664 0.000040124 -0.000033999 6 1 0.000009220 0.000345768 -0.000012525 7 8 -0.000053747 -0.000019054 -0.000068205 8 8 -0.000022875 -0.000105902 -0.000049745 9 8 0.000038730 -0.000047373 -0.000045351 10 6 0.000044941 0.000316019 0.000096155 11 6 -0.000071619 0.000084458 -0.000040684 12 6 -0.000029156 -0.000309557 0.000071029 13 6 -0.000038611 0.000189145 -0.000101892 14 1 0.000015757 -0.000047550 -0.000002341 15 1 -0.000000536 -0.000059022 -0.000026195 16 1 -0.000001716 -0.000077196 -0.000019966 17 1 -0.000008372 -0.000001678 0.000009794 18 6 0.000004508 0.000135329 0.000087499 19 1 0.000029052 0.000007832 -0.000032751 20 1 0.000097244 0.000163650 -0.000107953 21 6 0.000041148 0.000252319 0.000094714 22 1 0.000052186 -0.000000079 -0.000052431 23 1 -0.000002714 0.000038564 -0.000037150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426751 RMS 0.000129029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299571 RMS 0.000063665 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 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01787 0.00169 0.01046 0.01192 0.01403 Eigenvalues --- 0.01471 0.01660 0.01785 0.01838 0.01995 Eigenvalues --- 0.02212 0.02688 0.02888 0.03147 0.03527 Eigenvalues --- 0.03571 0.03669 0.04057 0.04278 0.04352 Eigenvalues --- 0.04919 0.05385 0.05707 0.06222 0.07404 Eigenvalues --- 0.08128 0.08665 0.09067 0.09902 0.10494 Eigenvalues --- 0.11318 0.11410 0.11812 0.12250 0.13169 Eigenvalues --- 0.14606 0.17541 0.18368 0.19215 0.21707 Eigenvalues --- 0.22145 0.23772 0.24793 0.25315 0.28103 Eigenvalues --- 0.28924 0.30390 0.31868 0.32010 0.32701 Eigenvalues --- 0.34437 0.35674 0.35729 0.35757 0.35844 Eigenvalues --- 0.36646 0.37068 0.37718 0.43628 0.48244 Eigenvalues --- 0.50706 0.92797 0.93816 Eigenvectors required to have negative eigenvalues: R7 R10 D30 D10 D65 1 -0.47013 -0.45998 -0.18418 0.18260 0.17339 D12 D5 D48 D29 D53 1 -0.16793 0.16202 -0.15845 -0.15818 0.15727 RFO step: Lambda0=6.695437573D-06 Lambda=-6.45637071D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196082 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79650 0.00006 0.00000 -0.00038 -0.00038 2.79612 R2 2.64542 -0.00011 0.00000 0.00042 0.00042 2.64584 R3 2.27168 0.00005 0.00000 0.00002 0.00002 2.27169 R4 4.76477 0.00024 0.00000 0.00152 0.00152 4.76629 R5 2.64101 -0.00030 0.00000 0.00126 0.00125 2.64227 R6 2.04156 -0.00016 0.00000 -0.00031 -0.00031 2.04125 R7 4.32426 0.00026 0.00000 -0.00202 -0.00202 4.32224 R8 2.79453 0.00004 0.00000 0.00008 0.00008 2.79461 R9 2.04152 -0.00009 0.00000 0.00002 0.00002 2.04154 R10 4.34781 0.00014 0.00000 -0.01450 -0.01451 4.33331 R11 2.64655 -0.00001 0.00000 -0.00085 -0.00085 2.64570 R12 2.27168 0.00005 0.00000 -0.00005 -0.00005 2.27163 R13 4.74892 0.00023 0.00000 0.00708 0.00708 4.75599 R14 5.35038 0.00001 0.00000 -0.00331 -0.00331 5.34707 R15 5.35475 -0.00019 0.00000 0.00132 0.00132 5.35607 R16 2.62867 -0.00010 0.00000 0.00147 0.00148 2.63014 R17 2.05502 -0.00001 0.00000 0.00002 0.00002 2.05504 R18 2.86191 0.00007 0.00000 0.00019 0.00019 2.86210 R19 2.65317 -0.00004 0.00000 -0.00294 -0.00294 2.65024 R20 2.05551 -0.00001 0.00000 -0.00006 -0.00006 2.05545 R21 2.62791 0.00007 0.00000 0.00205 0.00205 2.62996 R22 2.05548 -0.00001 0.00000 -0.00008 -0.00008 2.05540 R23 2.05499 0.00000 0.00000 0.00002 0.00002 2.05501 R24 2.86190 0.00000 0.00000 0.00061 0.00061 2.86251 R25 2.07477 0.00001 0.00000 0.00000 0.00000 2.07476 R26 2.06605 0.00012 0.00000 0.00008 0.00008 2.06613 R27 2.94502 -0.00003 0.00000 -0.00012 -0.00012 2.94490 R28 2.06611 0.00011 0.00000 0.00024 0.00024 2.06635 R29 2.07471 0.00004 0.00000 0.00003 0.00003 2.07474 A1 1.88615 0.00003 0.00000 0.00012 0.00012 1.88627 A2 2.27606 0.00002 0.00000 0.00041 0.00041 2.27647 A3 2.12076 -0.00005 0.00000 -0.00054 -0.00054 2.12023 A4 1.87180 0.00003 0.00000 -0.00034 -0.00033 1.87147 A5 2.08111 -0.00002 0.00000 0.00053 0.00053 2.08163 A6 1.73230 0.00000 0.00000 0.00045 0.00045 1.73275 A7 2.20633 -0.00001 0.00000 -0.00062 -0.00062 2.20570 A8 1.87112 -0.00005 0.00000 -0.00071 -0.00072 1.87041 A9 1.58593 0.00003 0.00000 0.00111 0.00111 1.58705 A10 1.87362 -0.00002 0.00000 -0.00022 -0.00022 1.87339 A11 2.20658 0.00003 0.00000 -0.00219 -0.00220 2.20438 A12 1.86239 0.00005 0.00000 0.00035 0.00035 1.86274 A13 2.08225 0.00001 0.00000 -0.00098 -0.00100 2.08125 A14 1.72583 0.00000 0.00000 0.00218 0.00218 1.72801 A15 1.59381 -0.00007 0.00000 0.00388 0.00388 1.59769 A16 1.88556 0.00005 0.00000 0.00016 0.00016 1.88572 A17 2.27717 0.00002 0.00000 0.00002 0.00002 2.27719 A18 2.12026 -0.00007 0.00000 -0.00022 -0.00022 2.12004 A19 1.89930 -0.00009 0.00000 0.00002 0.00002 1.89932 A20 1.65900 -0.00005 0.00000 -0.00078 -0.00078 1.65822 A21 1.71673 -0.00004 0.00000 0.00072 0.00072 1.71745 A22 1.72869 0.00003 0.00000 0.00092 0.00092 1.72961 A23 2.08830 -0.00005 0.00000 -0.00081 -0.00081 2.08750 A24 2.08116 0.00006 0.00000 0.00085 0.00085 2.08201 A25 2.02672 0.00001 0.00000 -0.00041 -0.00041 2.02631 A26 2.07021 -0.00002 0.00000 -0.00052 -0.00052 2.06968 A27 2.09808 -0.00002 0.00000 -0.00046 -0.00046 2.09762 A28 2.08769 0.00003 0.00000 0.00107 0.00107 2.08876 A29 2.07016 -0.00003 0.00000 -0.00117 -0.00117 2.06900 A30 2.08784 0.00003 0.00000 0.00104 0.00104 2.08888 A31 2.09740 0.00000 0.00000 -0.00036 -0.00036 2.09704 A32 1.65371 -0.00008 0.00000 0.00271 0.00271 1.65642 A33 1.71716 -0.00002 0.00000 -0.00020 -0.00020 1.71696 A34 1.72410 0.00007 0.00000 0.00395 0.00395 1.72806 A35 2.08911 -0.00002 0.00000 -0.00133 -0.00133 2.08778 A36 2.08440 0.00009 0.00000 -0.00079 -0.00081 2.08359 A37 2.02681 -0.00005 0.00000 -0.00066 -0.00067 2.02614 A38 1.85754 0.00007 0.00000 -0.00013 -0.00013 1.85742 A39 1.93346 -0.00002 0.00000 -0.00013 -0.00013 1.93333 A40 1.97055 -0.00008 0.00000 -0.00090 -0.00090 1.96966 A41 1.83979 -0.00002 0.00000 0.00074 0.00074 1.84053 A42 1.90569 0.00002 0.00000 0.00034 0.00034 1.90603 A43 1.94954 0.00003 0.00000 0.00019 0.00019 1.94973 A44 1.96966 0.00001 0.00000 -0.00109 -0.00110 1.96857 A45 1.93418 -0.00005 0.00000 -0.00061 -0.00061 1.93358 A46 1.85702 0.00003 0.00000 0.00135 0.00135 1.85837 A47 1.94983 -0.00003 0.00000 0.00047 0.00047 1.95030 A48 1.90572 0.00000 0.00000 0.00070 0.00070 1.90642 A49 1.84019 0.00005 0.00000 -0.00071 -0.00071 1.83948 D1 -0.07219 0.00002 0.00000 -0.00053 -0.00053 -0.07273 D2 -2.73179 0.00000 0.00000 0.00045 0.00045 -2.73134 D3 1.87161 -0.00002 0.00000 -0.00123 -0.00123 1.87038 D4 3.09179 -0.00003 0.00000 -0.00017 -0.00016 3.09162 D5 0.43219 -0.00005 0.00000 0.00082 0.00082 0.43301 D6 -1.24759 -0.00008 0.00000 -0.00086 -0.00086 -1.24846 D7 0.11977 -0.00003 0.00000 0.00162 0.00161 0.12139 D8 -3.04182 0.00002 0.00000 0.00130 0.00130 -3.04052 D9 -0.00110 -0.00001 0.00000 -0.00064 -0.00064 -0.00175 D10 -2.62280 -0.00004 0.00000 0.00625 0.00625 -2.61655 D11 1.83549 0.00000 0.00000 0.00186 0.00186 1.83735 D12 2.61386 0.00000 0.00000 -0.00130 -0.00130 2.61257 D13 -0.00783 -0.00003 0.00000 0.00560 0.00559 -0.00224 D14 -1.83273 0.00001 0.00000 0.00120 0.00121 -1.83152 D15 -1.84778 -0.00001 0.00000 -0.00072 -0.00072 -1.84850 D16 1.81371 -0.00003 0.00000 0.00617 0.00617 1.81988 D17 -0.01119 0.00001 0.00000 0.00178 0.00178 -0.00941 D18 -2.94808 -0.00010 0.00000 -0.00174 -0.00174 -2.94982 D19 1.22332 -0.00004 0.00000 -0.00087 -0.00087 1.22245 D20 -0.84133 -0.00005 0.00000 -0.00087 -0.00087 -0.84220 D21 -1.00374 -0.00008 0.00000 -0.00214 -0.00214 -1.00588 D22 -3.11552 -0.00002 0.00000 -0.00127 -0.00127 -3.11679 D23 1.10301 -0.00003 0.00000 -0.00126 -0.00126 1.10175 D24 1.24370 -0.00009 0.00000 -0.00255 -0.00255 1.24115 D25 -0.86808 -0.00002 0.00000 -0.00168 -0.00168 -0.86976 D26 -2.93274 -0.00003 0.00000 -0.00167 -0.00167 -2.93441 D27 0.07399 0.00000 0.00000 0.00165 0.00165 0.07564 D28 -3.08954 0.00003 0.00000 -0.00019 -0.00019 -3.08973 D29 2.73941 0.00004 0.00000 -0.00511 -0.00511 2.73430 D30 -0.42411 0.00006 0.00000 -0.00695 -0.00695 -0.43107 D31 -1.85829 -0.00004 0.00000 0.00047 0.00047 -1.85783 D32 1.26136 -0.00002 0.00000 -0.00137 -0.00137 1.25999 D33 1.02376 0.00003 0.00000 -0.00098 -0.00097 1.02279 D34 3.13527 -0.00001 0.00000 -0.00178 -0.00178 3.13349 D35 -1.08421 -0.00006 0.00000 -0.00153 -0.00153 -1.08574 D36 2.96502 0.00002 0.00000 -0.00028 -0.00028 2.96474 D37 -1.20666 -0.00002 0.00000 -0.00108 -0.00108 -1.20774 D38 0.85705 -0.00006 0.00000 -0.00083 -0.00083 0.85622 D39 -1.22480 0.00001 0.00000 -0.00028 -0.00027 -1.22507 D40 0.88671 -0.00003 0.00000 -0.00107 -0.00107 0.88564 D41 2.95042 -0.00007 0.00000 -0.00082 -0.00083 2.94959 D42 -0.12042 0.00001 0.00000 -0.00200 -0.00200 -0.12242 D43 3.04074 -0.00001 0.00000 -0.00037 -0.00037 3.04038 D44 1.18333 0.00002 0.00000 -0.00077 -0.00077 1.18256 D45 -1.70887 0.00007 0.00000 -0.00133 -0.00133 -1.71020 D46 2.97423 -0.00006 0.00000 -0.00057 -0.00057 2.97365 D47 0.08203 -0.00001 0.00000 -0.00113 -0.00113 0.08090 D48 -0.61998 0.00000 0.00000 -0.00157 -0.00157 -0.62154 D49 2.77101 0.00004 0.00000 -0.00213 -0.00212 2.76889 D50 -1.16673 0.00001 0.00000 -0.00013 -0.00014 -1.16687 D51 1.03496 -0.00006 0.00000 -0.00085 -0.00085 1.03411 D52 3.02683 -0.00002 0.00000 -0.00124 -0.00124 3.02558 D53 0.59662 -0.00001 0.00000 -0.00027 -0.00027 0.59635 D54 2.79831 -0.00008 0.00000 -0.00098 -0.00098 2.79733 D55 -1.49300 -0.00003 0.00000 -0.00138 -0.00138 -1.49439 D56 -2.98204 0.00003 0.00000 -0.00135 -0.00135 -2.98339 D57 -0.78035 -0.00004 0.00000 -0.00206 -0.00206 -0.78241 D58 1.21152 0.00000 0.00000 -0.00246 -0.00246 1.20906 D59 -0.00358 0.00005 0.00000 -0.00132 -0.00132 -0.00490 D60 -2.89464 0.00005 0.00000 0.00087 0.00087 -2.89377 D61 2.89014 0.00000 0.00000 -0.00099 -0.00099 2.88915 D62 -0.00092 0.00000 0.00000 0.00120 0.00121 0.00028 D63 -1.17806 -0.00008 0.00000 -0.00056 -0.00056 -1.17862 D64 -2.96643 0.00000 0.00000 -0.00167 -0.00167 -2.96810 D65 0.61744 -0.00003 0.00000 0.00550 0.00550 0.62294 D66 1.71159 -0.00007 0.00000 -0.00256 -0.00256 1.70904 D67 -0.07678 0.00000 0.00000 -0.00367 -0.00367 -0.08045 D68 -2.77609 -0.00002 0.00000 0.00351 0.00350 -2.77259 D69 -3.01194 0.00000 0.00000 -0.00173 -0.00173 -3.01367 D70 -1.02062 0.00001 0.00000 -0.00099 -0.00099 -1.02161 D71 1.18080 -0.00003 0.00000 -0.00154 -0.00154 1.17926 D72 1.51602 0.00004 0.00000 -0.00709 -0.00709 1.50893 D73 -2.77585 0.00004 0.00000 -0.00635 -0.00635 -2.78220 D74 -0.57443 0.00001 0.00000 -0.00690 -0.00690 -0.58132 D75 -1.19862 0.00001 0.00000 0.00001 0.00001 -1.19862 D76 0.79270 0.00001 0.00000 0.00074 0.00074 0.79344 D77 2.99412 -0.00002 0.00000 0.00019 0.00019 2.99431 D78 -0.01507 0.00002 0.00000 0.00420 0.00420 -0.01087 D79 -2.20835 0.00010 0.00000 0.00551 0.00551 -2.20284 D80 2.04625 0.00006 0.00000 0.00567 0.00567 2.05192 D81 -2.07758 -0.00003 0.00000 0.00470 0.00470 -2.07289 D82 2.01232 0.00005 0.00000 0.00600 0.00600 2.01832 D83 -0.01626 0.00001 0.00000 0.00617 0.00617 -0.01009 D84 2.17771 -0.00004 0.00000 0.00348 0.00348 2.18118 D85 -0.01557 0.00004 0.00000 0.00478 0.00478 -0.01079 D86 -2.04416 0.00000 0.00000 0.00495 0.00495 -2.03921 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.009666 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy= 1.210203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009135 -0.358092 -0.026712 2 6 0 0.003747 -0.230307 1.447344 3 6 0 1.336857 -0.320945 1.859222 4 6 0 2.161260 -0.507970 0.645812 5 1 0 -0.863652 -0.539720 2.011856 6 1 0 1.689682 -0.711961 2.802488 7 8 0 1.317742 -0.425335 -0.468535 8 8 0 -0.930016 -0.384255 -0.798986 9 8 0 3.344940 -0.679613 0.525516 10 6 0 -0.612321 1.964583 1.632650 11 6 0 -0.319039 2.058951 2.989934 12 6 0 1.021525 1.978216 3.393947 13 6 0 2.000035 1.801245 2.420257 14 1 0 -1.646878 1.866866 1.312095 15 1 0 -1.111077 1.959641 3.728782 16 1 0 1.259143 1.816645 4.442973 17 1 0 3.020759 1.574425 2.719012 18 6 0 1.833479 2.466672 1.069696 19 1 0 2.250284 3.477604 1.168251 20 1 0 2.448649 1.970263 0.314347 21 6 0 0.343508 2.567597 0.624361 22 1 0 0.186683 2.133392 -0.366868 23 1 0 0.066236 3.625383 0.526385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479641 0.000000 3 C 2.317288 1.398228 0.000000 4 C 2.277140 2.318277 1.478845 0.000000 5 H 2.217870 1.080181 2.216619 3.319213 0.000000 6 H 3.318972 2.216028 1.080337 2.217035 2.678485 7 O 1.400119 2.331354 2.330175 1.400043 3.305133 8 O 1.202128 2.437542 3.494108 3.414489 2.815920 9 O 3.414403 3.495027 2.437173 1.202095 4.465537 10 C 2.917556 2.287230 3.012352 3.844491 2.545290 11 C 3.877924 2.779295 3.111978 4.270348 2.829547 12 C 4.268665 3.114917 2.782257 3.877158 3.435705 13 C 3.832383 3.009805 2.293088 2.916696 3.721238 14 H 3.070024 2.672264 3.740126 4.537146 2.625789 15 H 4.548615 3.353157 3.832585 5.128547 3.042344 16 H 5.129921 3.839247 3.354265 4.542695 3.996129 17 H 4.522596 3.738523 2.677161 3.061578 4.478652 18 C 3.546355 3.280889 2.939522 3.022518 4.147358 19 H 4.609282 4.344355 3.967463 4.020655 5.152394 20 H 3.402685 3.479043 2.978650 2.516764 4.489198 21 C 3.017932 2.936155 3.294738 3.572645 3.610790 22 H 2.522210 2.985281 3.507442 3.449822 3.729217 23 H 4.022397 3.964646 4.354818 4.635515 4.518783 6 7 8 9 10 6 H 0.000000 7 O 3.304555 0.000000 8 O 4.465514 2.272290 0.000000 9 O 2.815231 2.272075 4.485174 0.000000 10 C 3.719089 3.721805 3.395707 4.886454 0.000000 11 C 3.427543 4.561989 4.549557 5.195944 1.391812 12 C 2.834309 4.558900 5.193310 4.548649 2.402458 13 C 2.560981 3.710566 4.870845 3.399040 2.733387 14 H 4.472611 4.148952 3.168296 5.658756 1.087480 15 H 3.979916 5.404142 5.101697 6.089554 2.154659 16 H 3.044733 5.399335 6.092168 5.091986 3.379671 17 H 2.646940 4.130346 5.641042 3.161836 3.812043 18 C 3.623113 3.315998 4.388242 3.532670 2.559482 19 H 4.531827 4.333778 5.375712 4.346704 3.270994 20 H 3.736469 2.762381 4.265987 2.805312 3.332791 21 C 4.160760 3.331846 3.515852 4.422979 1.514557 22 H 4.516620 2.799414 2.787883 4.322492 2.159855 23 H 5.160308 4.354820 4.338932 5.411368 2.107728 11 12 13 14 15 11 C 0.000000 12 C 1.402446 0.000000 13 C 2.401884 1.391716 0.000000 14 H 2.148301 3.386278 3.812126 0.000000 15 H 1.087697 2.158808 3.378809 2.477108 0.000000 16 H 2.158863 1.087668 2.154191 4.271987 2.479609 17 H 3.385618 2.148377 1.087465 4.883828 4.270843 18 C 2.913225 2.509980 1.514776 3.539973 3.999779 19 H 3.454348 2.951565 2.107207 4.219365 4.489909 20 H 3.850549 3.394213 2.159786 4.216579 4.932559 21 C 2.508710 2.911647 2.560590 2.219379 3.481791 22 H 3.395500 3.855486 3.341651 2.500380 4.299852 23 H 2.944694 3.442187 3.264017 2.577690 3.796856 16 17 18 19 20 16 H 0.000000 17 H 2.476692 0.000000 18 C 3.483015 2.219455 0.000000 19 H 3.803281 2.573049 1.097917 0.000000 20 H 4.299311 2.503279 1.093348 1.743725 0.000000 21 C 3.998014 3.541416 1.558372 2.181678 2.210098 22 H 4.938124 4.226948 2.210595 2.902059 2.367944 23 H 4.475960 4.212273 2.181959 2.281205 2.908655 21 22 23 21 C 0.000000 22 H 1.093464 0.000000 23 H 1.097903 1.743114 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 1.475357 1.144257 -0.197068 2 6 0 0.407657 0.695488 -1.117915 3 6 0 0.418365 -0.702694 -1.114326 4 6 0 1.493184 -1.132812 -0.194139 5 1 0 0.118654 1.331838 -1.941521 6 1 0 0.137008 -1.346576 -1.934925 7 8 0 2.033400 0.010749 0.406324 8 8 0 1.855947 2.251693 0.074684 9 8 0 1.891269 -2.233339 0.080452 10 6 0 -1.420484 1.359669 0.085492 11 6 0 -2.340709 0.677247 -0.704841 12 6 0 -2.330818 -0.725053 -0.687186 13 6 0 -1.397018 -1.373452 0.115603 14 1 0 -1.305295 2.434756 -0.030839 15 1 0 -2.886542 1.202151 -1.485628 16 1 0 -2.868781 -1.277199 -1.454489 17 1 0 -1.262705 -2.448591 0.022793 18 6 0 -1.016194 -0.767318 1.450564 19 1 0 -1.752792 -1.131995 2.178476 20 1 0 -0.052635 -1.155271 1.791821 21 6 0 -1.037825 0.790836 1.436004 22 1 0 -0.089318 1.212359 1.779975 23 1 0 -1.791617 1.148695 2.149534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964047 0.8591304 0.6614612 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4679181259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679297734 A.U. after 10 cycles Convg = 0.4227D-08 -V/T = 2.0092 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 -0.000074809 -0.000080388 -0.000041625 2 6 0.000010342 0.000096838 -0.000038412 3 6 -0.000190305 0.000150848 0.000340757 4 6 0.000009549 0.000047540 -0.000089540 5 1 0.000056323 -0.000081659 -0.000032663 6 1 0.000079831 0.000347827 0.000037760 7 8 -0.000171324 -0.000071000 -0.000080488 8 8 -0.000057145 -0.000084703 -0.000038723 9 8 0.000128037 -0.000116027 0.000037484 10 6 -0.000049105 -0.000091469 0.000000925 11 6 -0.000573620 0.000221327 -0.000303005 12 6 0.000560985 -0.000470644 0.000047269 13 6 0.000113135 -0.000117396 -0.000027195 14 1 0.000015957 -0.000045464 -0.000011654 15 1 -0.000009291 -0.000036148 0.000000429 16 1 -0.000007736 -0.000004890 0.000019205 17 1 0.000010759 0.000000314 -0.000023499 18 6 -0.000058522 0.000045858 0.000190502 19 1 0.000030292 -0.000018456 -0.000052408 20 1 0.000072764 0.000176189 -0.000099141 21 6 0.000012871 0.000106020 0.000074687 22 1 0.000097687 -0.000011901 0.000009750 23 1 -0.000006676 0.000037383 0.000079588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573620 RMS 0.000152840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000530090 RMS 0.000073696 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01855 -0.00063 0.00908 0.01122 0.01372 Eigenvalues --- 0.01437 0.01625 0.01787 0.01832 0.01977 Eigenvalues --- 0.02125 0.02688 0.02908 0.03147 0.03518 Eigenvalues --- 0.03568 0.03656 0.04046 0.04265 0.04364 Eigenvalues --- 0.04914 0.05333 0.05626 0.06157 0.07345 Eigenvalues --- 0.08134 0.08657 0.08932 0.09915 0.10491 Eigenvalues --- 0.11316 0.11397 0.11820 0.12103 0.13162 Eigenvalues --- 0.14572 0.17535 0.18501 0.19181 0.21731 Eigenvalues --- 0.22217 0.23780 0.24797 0.25318 0.28153 Eigenvalues --- 0.28923 0.30371 0.31838 0.32003 0.32695 Eigenvalues --- 0.34428 0.35674 0.35729 0.35758 0.35844 Eigenvalues --- 0.36614 0.37064 0.37712 0.43595 0.48208 Eigenvalues --- 0.50682 0.92794 0.93800 Eigenvectors required to have negative eigenvalues: R7 R10 D30 D10 D12 1 -0.48663 -0.46381 -0.17222 0.17185 -0.16870 D65 D5 D48 D49 D53 1 0.16514 0.16438 -0.15648 -0.15572 0.15474 RFO step: Lambda0=1.856142197D-09 Lambda=-6.77617360D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.03980006 RMS(Int)= 0.00124938 Iteration 2 RMS(Cart)= 0.00144303 RMS(Int)= 0.00038764 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00038764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79612 0.00008 0.00000 -0.01540 -0.01524 2.78087 R2 2.64584 -0.00006 0.00000 0.01364 0.01347 2.65931 R3 2.27169 0.00007 0.00000 0.00072 0.00072 2.27242 R4 4.76629 0.00014 0.00000 0.00593 0.00628 4.77257 R5 2.64227 0.00012 0.00000 -0.00323 -0.00323 2.63904 R6 2.04125 -0.00004 0.00000 -0.00301 -0.00307 2.03817 R7 4.32224 -0.00003 0.00000 0.12035 0.11993 4.44217 R8 2.79461 0.00016 0.00000 0.02111 0.02113 2.81574 R9 2.04154 0.00001 0.00000 0.00150 0.00135 2.04290 R10 4.33331 -0.00010 0.00000 -0.16735 -0.16822 4.16509 R11 2.64570 0.00015 0.00000 -0.01078 -0.01103 2.63466 R12 2.27163 0.00014 0.00000 0.00035 0.00035 2.27198 R13 4.75599 0.00013 0.00000 0.15264 0.15271 4.90871 R14 5.34707 -0.00001 0.00000 -0.05883 -0.05852 5.28854 R15 5.35607 -0.00032 0.00000 -0.06619 -0.06562 5.29045 R16 2.63014 -0.00015 0.00000 -0.00639 -0.00607 2.62407 R17 2.05504 -0.00001 0.00000 -0.00052 -0.00052 2.05452 R18 2.86210 -0.00001 0.00000 -0.00550 -0.00572 2.85638 R19 2.65024 0.00053 0.00000 0.03387 0.03436 2.68460 R20 2.05545 0.00001 0.00000 -0.00017 -0.00017 2.05527 R21 2.62996 -0.00001 0.00000 0.00570 0.00547 2.63543 R22 2.05540 0.00002 0.00000 0.00047 0.00047 2.05587 R23 2.05501 0.00000 0.00000 -0.00004 -0.00004 2.05497 R24 2.86251 -0.00004 0.00000 0.00377 0.00355 2.86607 R25 2.07476 -0.00001 0.00000 -0.00024 -0.00024 2.07453 R26 2.06613 0.00007 0.00000 0.00314 0.00316 2.06928 R27 2.94490 0.00004 0.00000 0.00127 0.00103 2.94593 R28 2.06635 0.00002 0.00000 0.00199 0.00210 2.06845 R29 2.07474 0.00003 0.00000 0.00132 0.00132 2.07605 A1 1.88627 0.00000 0.00000 -0.00243 -0.00221 1.88406 A2 2.27647 0.00000 0.00000 0.00872 0.00861 2.28508 A3 2.12023 0.00000 0.00000 -0.00620 -0.00632 2.11391 A4 1.87147 0.00007 0.00000 0.01104 0.01075 1.88222 A5 2.08163 -0.00009 0.00000 0.01935 0.01861 2.10024 A6 1.73275 0.00003 0.00000 -0.01438 -0.01419 1.71856 A7 2.20570 0.00001 0.00000 0.00463 0.00322 2.20892 A8 1.87041 -0.00006 0.00000 -0.02710 -0.02735 1.84306 A9 1.58705 0.00004 0.00000 -0.02324 -0.02312 1.56392 A10 1.87339 -0.00010 0.00000 -0.00997 -0.00991 1.86348 A11 2.20438 0.00010 0.00000 -0.00925 -0.01032 2.19406 A12 1.86274 0.00011 0.00000 0.03640 0.03599 1.89873 A13 2.08125 -0.00001 0.00000 -0.00852 -0.00900 2.07225 A14 1.72801 0.00003 0.00000 0.00318 0.00329 1.73131 A15 1.59769 -0.00010 0.00000 0.01216 0.01244 1.61013 A16 1.88572 0.00002 0.00000 0.00025 0.00026 1.88598 A17 2.27719 -0.00006 0.00000 -0.00956 -0.00957 2.26762 A18 2.12004 0.00005 0.00000 0.00943 0.00941 2.12945 A19 1.89932 0.00002 0.00000 -0.00060 -0.00076 1.89856 A20 1.65822 0.00002 0.00000 -0.03767 -0.03727 1.62096 A21 1.71745 -0.00003 0.00000 -0.00134 -0.00120 1.71626 A22 1.72961 0.00001 0.00000 -0.01537 -0.01560 1.71401 A23 2.08750 -0.00001 0.00000 0.01016 0.00975 2.09724 A24 2.08201 -0.00007 0.00000 0.00916 0.00799 2.09001 A25 2.02631 0.00008 0.00000 0.00487 0.00471 2.03102 A26 2.06968 -0.00002 0.00000 0.00109 0.00116 2.07084 A27 2.09762 -0.00001 0.00000 0.00198 0.00201 2.09964 A28 2.08876 0.00002 0.00000 -0.00412 -0.00415 2.08461 A29 2.06900 -0.00003 0.00000 -0.00650 -0.00688 2.06212 A30 2.08888 0.00000 0.00000 -0.00534 -0.00507 2.08381 A31 2.09704 0.00003 0.00000 0.00877 0.00881 2.10585 A32 1.65642 -0.00006 0.00000 0.01642 0.01669 1.67311 A33 1.71696 0.00003 0.00000 -0.00599 -0.00588 1.71108 A34 1.72806 0.00003 0.00000 0.05677 0.05707 1.78512 A35 2.08778 0.00003 0.00000 0.00083 0.00037 2.08816 A36 2.08359 -0.00002 0.00000 -0.02842 -0.02974 2.05385 A37 2.02614 -0.00001 0.00000 -0.00170 -0.00247 2.02367 A38 1.85742 0.00002 0.00000 -0.01604 -0.01553 1.84189 A39 1.93333 0.00003 0.00000 0.01341 0.01382 1.94716 A40 1.96966 -0.00001 0.00000 0.00539 0.00392 1.97357 A41 1.84053 -0.00004 0.00000 0.00710 0.00694 1.84747 A42 1.90603 0.00004 0.00000 -0.00386 -0.00340 1.90263 A43 1.94973 -0.00004 0.00000 -0.00672 -0.00642 1.94331 A44 1.96857 0.00012 0.00000 0.00296 0.00179 1.97036 A45 1.93358 -0.00003 0.00000 -0.00670 -0.00640 1.92717 A46 1.85837 -0.00006 0.00000 0.01101 0.01131 1.86968 A47 1.95030 -0.00011 0.00000 0.00048 0.00080 1.95110 A48 1.90642 -0.00001 0.00000 0.00372 0.00404 1.91046 A49 1.83948 0.00008 0.00000 -0.01173 -0.01179 1.82769 D1 -0.07273 0.00002 0.00000 0.00425 0.00446 -0.06827 D2 -2.73134 0.00004 0.00000 -0.05882 -0.05934 -2.79069 D3 1.87038 -0.00001 0.00000 -0.02768 -0.02781 1.84257 D4 3.09162 -0.00004 0.00000 -0.00060 -0.00032 3.09131 D5 0.43301 -0.00002 0.00000 -0.06367 -0.06412 0.36889 D6 -1.24846 -0.00007 0.00000 -0.03253 -0.03259 -1.28104 D7 0.12139 -0.00003 0.00000 0.00776 0.00762 0.12901 D8 -3.04052 0.00002 0.00000 0.01232 0.01206 -3.02846 D9 -0.00175 -0.00001 0.00000 -0.01326 -0.01329 -0.01504 D10 -2.61655 0.00004 0.00000 0.04330 0.04272 -2.57383 D11 1.83735 0.00003 0.00000 0.00113 0.00100 1.83834 D12 2.61257 -0.00006 0.00000 0.06110 0.06135 2.67391 D13 -0.00224 -0.00001 0.00000 0.11766 0.11736 0.11512 D14 -1.83152 -0.00003 0.00000 0.07549 0.07564 -1.75589 D15 -1.84850 -0.00005 0.00000 0.00950 0.00952 -1.83898 D16 1.81988 0.00000 0.00000 0.06606 0.06554 1.88541 D17 -0.00941 -0.00002 0.00000 0.02389 0.02381 0.01440 D18 -2.94982 -0.00011 0.00000 -0.02511 -0.02520 -2.97502 D19 1.22245 -0.00009 0.00000 -0.02684 -0.02705 1.19540 D20 -0.84220 -0.00017 0.00000 -0.02767 -0.02777 -0.86997 D21 -1.00588 -0.00003 0.00000 -0.02682 -0.02666 -1.03253 D22 -3.11679 -0.00002 0.00000 -0.02855 -0.02851 3.13789 D23 1.10175 -0.00010 0.00000 -0.02939 -0.02923 1.07252 D24 1.24115 -0.00002 0.00000 -0.03861 -0.03851 1.20264 D25 -0.86976 -0.00001 0.00000 -0.04035 -0.04037 -0.91013 D26 -2.93441 -0.00009 0.00000 -0.04118 -0.04109 -2.97550 D27 0.07564 -0.00001 0.00000 0.01869 0.01861 0.09424 D28 -3.08973 0.00008 0.00000 0.02510 0.02493 -3.06480 D29 2.73430 -0.00002 0.00000 -0.03336 -0.03321 2.70109 D30 -0.43107 0.00007 0.00000 -0.02695 -0.02689 -0.45796 D31 -1.85783 -0.00012 0.00000 -0.01923 -0.01889 -1.87671 D32 1.25999 -0.00003 0.00000 -0.01282 -0.01256 1.24743 D33 1.02279 0.00003 0.00000 -0.01432 -0.01421 1.00857 D34 3.13349 0.00005 0.00000 -0.01093 -0.01123 3.12227 D35 -1.08574 0.00006 0.00000 0.00007 -0.00033 -1.08607 D36 2.96474 -0.00004 0.00000 -0.01344 -0.01301 2.95173 D37 -1.20774 -0.00001 0.00000 -0.01006 -0.01002 -1.21776 D38 0.85622 -0.00001 0.00000 0.00095 0.00087 0.85709 D39 -1.22507 -0.00007 0.00000 -0.01933 -0.01924 -1.24431 D40 0.88564 -0.00004 0.00000 -0.01594 -0.01626 0.86938 D41 2.94959 -0.00004 0.00000 -0.00494 -0.00536 2.94423 D42 -0.12242 0.00002 0.00000 -0.01592 -0.01576 -0.13818 D43 3.04038 -0.00006 0.00000 -0.02134 -0.02118 3.01920 D44 1.18256 -0.00003 0.00000 -0.01847 -0.01838 1.16418 D45 -1.71020 0.00003 0.00000 -0.01319 -0.01341 -1.72361 D46 2.97365 -0.00005 0.00000 -0.04050 -0.04034 2.93331 D47 0.08090 0.00000 0.00000 -0.03523 -0.03538 0.04552 D48 -0.62154 -0.00003 0.00000 0.01994 0.02041 -0.60113 D49 2.76889 0.00002 0.00000 0.02522 0.02538 2.79426 D50 -1.16687 0.00003 0.00000 -0.01776 -0.01764 -1.18451 D51 1.03411 -0.00005 0.00000 -0.02017 -0.02028 1.01383 D52 3.02558 0.00001 0.00000 -0.03125 -0.03119 2.99440 D53 0.59635 0.00004 0.00000 -0.06892 -0.06883 0.52752 D54 2.79733 -0.00004 0.00000 -0.07133 -0.07147 2.72586 D55 -1.49439 0.00002 0.00000 -0.08241 -0.08238 -1.57676 D56 -2.98339 0.00003 0.00000 -0.00925 -0.00907 -2.99246 D57 -0.78241 -0.00004 0.00000 -0.01165 -0.01171 -0.79412 D58 1.20906 0.00001 0.00000 -0.02274 -0.02262 1.18644 D59 -0.00490 0.00006 0.00000 -0.01222 -0.01258 -0.01748 D60 -2.89377 0.00004 0.00000 -0.00006 -0.00058 -2.89435 D61 2.88915 0.00001 0.00000 -0.01658 -0.01661 2.87254 D62 0.00028 -0.00001 0.00000 -0.00443 -0.00461 -0.00433 D63 -1.17862 0.00000 0.00000 -0.02281 -0.02274 -1.20136 D64 -2.96810 -0.00001 0.00000 -0.02586 -0.02602 -2.99413 D65 0.62294 -0.00001 0.00000 0.04709 0.04625 0.66919 D66 1.70904 0.00001 0.00000 -0.03714 -0.03700 1.67204 D67 -0.08045 0.00000 0.00000 -0.04019 -0.04028 -0.12073 D68 -2.77259 0.00000 0.00000 0.03276 0.03199 -2.74060 D69 -3.01367 -0.00004 0.00000 -0.06447 -0.06521 -3.07888 D70 -1.02161 -0.00006 0.00000 -0.05829 -0.05887 -1.08048 D71 1.17926 -0.00010 0.00000 -0.05236 -0.05320 1.12606 D72 1.50893 0.00002 0.00000 -0.11044 -0.10976 1.39917 D73 -2.78220 0.00000 0.00000 -0.10426 -0.10342 -2.88562 D74 -0.58132 -0.00003 0.00000 -0.09833 -0.09776 -0.67908 D75 -1.19862 0.00001 0.00000 -0.04095 -0.04119 -1.23981 D76 0.79344 -0.00001 0.00000 -0.03477 -0.03486 0.75858 D77 2.99431 -0.00005 0.00000 -0.02884 -0.02919 2.96512 D78 -0.01087 0.00002 0.00000 0.10387 0.10399 0.09312 D79 -2.20284 0.00004 0.00000 0.11015 0.11053 -2.09231 D80 2.05192 0.00001 0.00000 0.12194 0.12203 2.17395 D81 -2.07289 -0.00003 0.00000 0.12315 0.12320 -1.94969 D82 2.01832 0.00000 0.00000 0.12942 0.12974 2.14806 D83 -0.01009 -0.00004 0.00000 0.14121 0.14123 0.13114 D84 2.18118 0.00002 0.00000 0.12076 0.12052 2.30170 D85 -0.01079 0.00004 0.00000 0.12703 0.12706 0.11627 D86 -2.03921 0.00001 0.00000 0.13882 0.13856 -1.90065 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.211549 0.001800 NO RMS Displacement 0.039828 0.001200 NO Predicted change in Energy=-2.315557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029494 -0.389885 0.002456 2 6 0 0.009363 -0.250931 1.466939 3 6 0 1.347037 -0.295084 1.865619 4 6 0 2.157779 -0.486011 0.630137 5 1 0 -0.847901 -0.521819 2.062756 6 1 0 1.714824 -0.703049 2.796734 7 8 0 1.297318 -0.425064 -0.465170 8 8 0 -0.958491 -0.451919 -0.758562 9 8 0 3.341919 -0.649890 0.501938 10 6 0 -0.620712 2.008768 1.617008 11 6 0 -0.327299 2.072973 2.972733 12 6 0 1.026810 1.946525 3.383316 13 6 0 1.995757 1.742095 2.401334 14 1 0 -1.651099 1.907431 1.285280 15 1 0 -1.120622 1.979880 3.710876 16 1 0 1.251936 1.762264 4.431614 17 1 0 3.015983 1.504874 2.693568 18 6 0 1.837276 2.486541 1.089491 19 1 0 2.210876 3.501036 1.280198 20 1 0 2.484607 2.070982 0.310172 21 6 0 0.356195 2.572416 0.610689 22 1 0 0.216399 2.096632 -0.365108 23 1 0 0.083951 3.624521 0.449812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471574 0.000000 3 C 2.318448 1.396520 0.000000 4 C 2.277583 2.317584 1.490024 0.000000 5 H 2.220818 1.078554 2.215407 3.329834 0.000000 6 H 3.308882 2.209380 1.081054 2.222039 2.671914 7 O 1.407246 2.328561 2.334940 1.394204 3.316887 8 O 1.202512 2.435158 3.496625 3.411860 2.824350 9 O 3.418115 3.492324 2.442348 1.202280 4.472935 10 C 2.951246 2.350693 3.039997 3.862363 2.579570 11 C 3.870000 2.789496 3.104320 4.267525 2.798577 12 C 4.243206 3.088124 2.725942 3.843997 3.369146 13 C 3.794943 2.964964 2.204071 2.850938 3.650526 14 H 3.090777 2.729224 3.765195 4.545914 2.674108 15 H 4.534173 3.359857 3.830115 5.130252 3.008184 16 H 5.088345 3.792920 3.290298 4.508495 3.903568 17 H 4.484097 3.691509 2.590508 2.992973 4.408516 18 C 3.597262 3.313229 2.929189 3.024862 4.148211 19 H 4.668098 4.354170 3.936936 4.040042 5.113891 20 H 3.531466 3.585558 3.051515 2.597577 4.571628 21 C 3.048595 2.970648 3.283165 3.549656 3.623898 22 H 2.525536 2.985015 3.460461 3.380756 3.726063 23 H 4.040848 4.007399 4.354676 4.607576 4.545555 6 7 8 9 10 6 H 0.000000 7 O 3.300243 0.000000 8 O 4.455312 2.274967 0.000000 9 O 2.813602 2.272936 4.485709 0.000000 10 C 3.768346 3.733342 3.436919 4.900438 0.000000 11 C 3.450730 4.549588 4.549291 5.194418 1.388598 12 C 2.799586 4.528626 5.181613 4.517016 2.416205 13 C 2.492789 3.660771 4.850384 3.337881 2.744484 14 H 4.519794 4.147020 3.197426 5.664252 1.087203 15 H 4.009179 5.391618 5.090757 6.093213 2.152912 16 H 2.994139 5.363298 6.060242 5.062497 3.389629 17 H 2.564875 4.081188 5.616288 3.090710 3.826022 18 C 3.619828 3.344543 4.457147 3.527940 2.558954 19 H 4.496697 4.392625 5.461436 4.372085 3.218415 20 H 3.804051 2.870724 4.400244 2.859178 3.369673 21 C 4.165733 3.320854 3.570694 4.394272 1.511530 22 H 4.481153 2.745423 2.833776 4.250180 2.153430 23 H 5.186102 4.325343 4.377696 5.374725 2.114132 11 12 13 14 15 11 C 0.000000 12 C 1.420627 0.000000 13 C 2.415071 1.394610 0.000000 14 H 2.151127 3.402129 3.817391 0.000000 15 H 1.087604 2.172528 3.388697 2.483983 0.000000 16 H 2.172293 1.087917 2.162341 4.283469 2.489147 17 H 3.402676 2.151190 1.087445 4.891522 4.286263 18 C 2.898798 2.492009 1.516657 3.541534 3.984662 19 H 3.368438 2.870823 2.096925 4.177853 4.395566 20 H 3.872473 3.403656 2.172578 4.252253 4.956891 21 C 2.509155 2.920432 2.565931 2.219574 3.484716 22 H 3.381916 3.837966 3.308325 2.499426 4.291259 23 H 2.990244 3.508575 3.317675 2.580078 3.845826 16 17 18 19 20 16 H 0.000000 17 H 2.489763 0.000000 18 C 3.469437 2.219478 0.000000 19 H 3.724825 2.574971 1.097792 0.000000 20 H 4.312896 2.506674 1.095018 1.749552 0.000000 21 C 4.007264 3.542951 1.558918 2.179545 2.207235 22 H 4.918606 4.188479 2.212494 2.942333 2.366734 23 H 4.548290 4.257248 2.185941 2.286613 2.862889 21 22 23 21 C 0.000000 22 H 1.094575 0.000000 23 H 1.098601 1.736688 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 1.481683 1.147235 -0.202780 2 6 0 0.422926 0.700546 -1.122037 3 6 0 0.402669 -0.695726 -1.105235 4 6 0 1.482116 -1.130173 -0.174526 5 1 0 0.097083 1.338165 -1.928603 6 1 0 0.149127 -1.333215 -1.940700 7 8 0 2.022396 0.008191 0.422158 8 8 0 1.882253 2.249942 0.061067 9 8 0 1.872366 -2.235648 0.092134 10 6 0 -1.440448 1.375034 0.142344 11 6 0 -2.332812 0.711800 -0.689528 12 6 0 -2.297640 -0.707742 -0.732479 13 6 0 -1.350083 -1.366427 0.050597 14 1 0 -1.308857 2.450738 0.055425 15 1 0 -2.873286 1.256691 -1.460154 16 1 0 -2.815449 -1.230697 -1.533700 17 1 0 -1.207668 -2.438243 -0.065438 18 6 0 -1.061729 -0.804077 1.429315 19 1 0 -1.876687 -1.164834 2.070286 20 1 0 -0.141962 -1.223137 1.850600 21 6 0 -1.042010 0.754380 1.461722 22 1 0 -0.071805 1.141741 1.788445 23 1 0 -1.754652 1.113827 2.216614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1920446 0.8614727 0.6631437 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4325647432 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678637533 A.U. after 13 cycles Convg = 0.4487D-08 -V/T = 2.0092 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 -0.000326040 -0.000510696 -0.000928362 2 6 -0.001551534 0.001477678 -0.000626911 3 6 0.003629868 -0.000065778 -0.002082967 4 6 -0.000577510 -0.000881703 0.002097405 5 1 -0.000703971 -0.001221587 -0.000480481 6 1 0.000166078 -0.000016677 -0.000337792 7 8 0.000001965 -0.000261755 0.000204954 8 8 0.000327371 0.000374409 0.000243082 9 8 -0.000749684 0.000577377 -0.000358749 10 6 0.001910847 -0.000397129 0.001109849 11 6 0.012298492 -0.000370975 0.004707813 12 6 -0.013197853 0.001055579 -0.002971888 13 6 -0.001377847 0.001383920 0.000991291 14 1 -0.000234976 0.000397028 0.000405134 15 1 0.000157037 0.000068066 0.000131386 16 1 -0.000102218 -0.000103439 -0.000323746 17 1 0.000013979 0.000063037 0.000136560 18 6 -0.000154328 0.000338849 -0.001415671 19 1 0.000306982 -0.000142427 -0.000901557 20 1 -0.000468190 -0.000459848 0.001192581 21 6 -0.000070343 -0.001099740 -0.002246061 22 1 0.000513076 -0.000153234 0.000318407 23 1 0.000188800 -0.000050954 0.001135723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013197853 RMS 0.002449594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011751759 RMS 0.001078731 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01859 0.00144 0.00907 0.01112 0.01377 Eigenvalues --- 0.01452 0.01642 0.01790 0.01836 0.01975 Eigenvalues --- 0.02112 0.02691 0.02906 0.03165 0.03512 Eigenvalues --- 0.03568 0.03660 0.04040 0.04269 0.04379 Eigenvalues --- 0.04927 0.05334 0.05620 0.06117 0.07326 Eigenvalues --- 0.08136 0.08628 0.08921 0.09917 0.10491 Eigenvalues --- 0.11260 0.11360 0.11815 0.12104 0.13160 Eigenvalues --- 0.14582 0.17427 0.18638 0.19118 0.21829 Eigenvalues --- 0.22305 0.23768 0.24841 0.25288 0.28261 Eigenvalues --- 0.28915 0.30351 0.31841 0.31973 0.32694 Eigenvalues --- 0.34302 0.35673 0.35730 0.35756 0.35842 Eigenvalues --- 0.36464 0.37239 0.37644 0.43538 0.48164 Eigenvalues --- 0.50786 0.92794 0.93800 Eigenvectors required to have negative eigenvalues: R10 R7 D30 D10 D65 1 0.49729 0.46071 0.17299 -0.17188 -0.17049 D74 D12 D72 D5 D48 1 0.16623 0.15584 0.15480 -0.15140 0.15043 RFO step: Lambda0=1.083844019D-04 Lambda=-1.26462112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02038872 RMS(Int)= 0.00039095 Iteration 2 RMS(Cart)= 0.00044985 RMS(Int)= 0.00014047 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78087 0.00015 0.00000 0.00781 0.00785 2.78872 R2 2.65931 0.00002 0.00000 -0.00737 -0.00741 2.65190 R3 2.27242 -0.00043 0.00000 -0.00062 -0.00062 2.27180 R4 4.77257 -0.00012 0.00000 -0.01020 -0.01008 4.76249 R5 2.63904 0.00042 0.00000 0.00395 0.00393 2.64297 R6 2.03817 0.00041 0.00000 0.00155 0.00152 2.03969 R7 4.44217 -0.00104 0.00000 -0.04100 -0.04110 4.40107 R8 2.81574 -0.00194 0.00000 -0.01751 -0.01750 2.79824 R9 2.04290 -0.00038 0.00000 -0.00188 -0.00193 2.04097 R10 4.16509 -0.00037 0.00000 0.09808 0.09774 4.26283 R11 2.63466 0.00040 0.00000 0.00610 0.00603 2.64070 R12 2.27198 -0.00078 0.00000 -0.00041 -0.00041 2.27157 R13 4.90871 0.00002 0.00000 -0.07338 -0.07337 4.83533 R14 5.28854 0.00097 0.00000 0.02859 0.02872 5.31726 R15 5.29045 0.00060 0.00000 0.02313 0.02334 5.31379 R16 2.62407 0.00130 0.00000 0.00275 0.00280 2.62687 R17 2.05452 0.00006 0.00000 0.00048 0.00048 2.05500 R18 2.85638 -0.00013 0.00000 0.00348 0.00348 2.85986 R19 2.68460 -0.01175 0.00000 -0.03935 -0.03930 2.64529 R20 2.05527 -0.00003 0.00000 0.00022 0.00022 2.05550 R21 2.63543 0.00126 0.00000 -0.00376 -0.00391 2.63152 R22 2.05587 -0.00032 0.00000 -0.00042 -0.00042 2.05544 R23 2.05497 0.00004 0.00000 0.00026 0.00026 2.05523 R24 2.86607 -0.00022 0.00000 -0.00090 -0.00094 2.86513 R25 2.07453 -0.00018 0.00000 -0.00013 -0.00013 2.07439 R26 2.06928 -0.00095 0.00000 -0.00350 -0.00349 2.06579 R27 2.94593 -0.00216 0.00000 -0.00190 -0.00186 2.94407 R28 2.06845 -0.00032 0.00000 -0.00217 -0.00213 2.06631 R29 2.07605 -0.00026 0.00000 -0.00081 -0.00081 2.07524 A1 1.88406 -0.00079 0.00000 0.00043 0.00048 1.88454 A2 2.28508 0.00039 0.00000 -0.00403 -0.00405 2.28103 A3 2.11391 0.00040 0.00000 0.00353 0.00350 2.11741 A4 1.88222 0.00018 0.00000 -0.00661 -0.00666 1.87555 A5 2.10024 -0.00002 0.00000 -0.01158 -0.01165 2.08859 A6 1.71856 0.00087 0.00000 0.01019 0.01023 1.72879 A7 2.20892 -0.00017 0.00000 0.00631 0.00610 2.21502 A8 1.84306 -0.00091 0.00000 0.00867 0.00862 1.85168 A9 1.56392 0.00012 0.00000 0.00683 0.00678 1.57070 A10 1.86348 0.00022 0.00000 0.00604 0.00606 1.86954 A11 2.19406 -0.00027 0.00000 0.00933 0.00905 2.20311 A12 1.89873 -0.00075 0.00000 -0.01815 -0.01830 1.88043 A13 2.07225 0.00007 0.00000 0.00086 0.00070 2.07294 A14 1.73131 0.00093 0.00000 0.00250 0.00260 1.73390 A15 1.61013 -0.00010 0.00000 -0.01141 -0.01129 1.59884 A16 1.88598 0.00001 0.00000 0.00055 0.00055 1.88653 A17 2.26762 0.00047 0.00000 0.00613 0.00611 2.27373 A18 2.12945 -0.00048 0.00000 -0.00679 -0.00681 2.12264 A19 1.89856 0.00041 0.00000 0.00040 0.00037 1.89893 A20 1.62096 0.00035 0.00000 0.01325 0.01339 1.63434 A21 1.71626 -0.00045 0.00000 0.00464 0.00466 1.72092 A22 1.71401 0.00007 0.00000 0.00172 0.00160 1.71562 A23 2.09724 0.00005 0.00000 -0.00840 -0.00847 2.08877 A24 2.09001 0.00044 0.00000 0.00417 0.00395 2.09395 A25 2.03102 -0.00047 0.00000 -0.00330 -0.00324 2.02778 A26 2.07084 0.00069 0.00000 0.00226 0.00225 2.07310 A27 2.09964 -0.00017 0.00000 -0.00472 -0.00469 2.09495 A28 2.08461 -0.00045 0.00000 0.00372 0.00372 2.08832 A29 2.06212 0.00091 0.00000 0.00587 0.00567 2.06779 A30 2.08381 -0.00040 0.00000 0.00492 0.00506 2.08887 A31 2.10585 -0.00041 0.00000 -0.00791 -0.00790 2.09794 A32 1.67311 0.00017 0.00000 -0.01495 -0.01473 1.65838 A33 1.71108 -0.00041 0.00000 0.00319 0.00321 1.71429 A34 1.78512 -0.00004 0.00000 -0.03353 -0.03338 1.75175 A35 2.08816 0.00025 0.00000 -0.00241 -0.00269 2.08546 A36 2.05385 0.00044 0.00000 0.02421 0.02367 2.07752 A37 2.02367 -0.00054 0.00000 0.00092 0.00061 2.02428 A38 1.84189 0.00061 0.00000 0.00871 0.00889 1.85078 A39 1.94716 -0.00027 0.00000 -0.00588 -0.00578 1.94137 A40 1.97357 -0.00089 0.00000 -0.00342 -0.00384 1.96974 A41 1.84747 -0.00019 0.00000 -0.00467 -0.00473 1.84274 A42 1.90263 -0.00034 0.00000 0.00095 0.00111 1.90374 A43 1.94331 0.00108 0.00000 0.00458 0.00466 1.94797 A44 1.97036 -0.00085 0.00000 -0.00209 -0.00239 1.96796 A45 1.92717 0.00030 0.00000 0.00623 0.00634 1.93351 A46 1.86968 0.00025 0.00000 -0.00811 -0.00811 1.86157 A47 1.95110 0.00067 0.00000 0.00087 0.00092 1.95202 A48 1.91046 -0.00059 0.00000 -0.00552 -0.00545 1.90501 A49 1.82769 0.00026 0.00000 0.00882 0.00883 1.83652 D1 -0.06827 0.00018 0.00000 -0.00124 -0.00118 -0.06944 D2 -2.79069 0.00025 0.00000 0.02226 0.02200 -2.76869 D3 1.84257 -0.00041 0.00000 0.01039 0.01036 1.85293 D4 3.09131 0.00029 0.00000 0.00308 0.00318 3.09449 D5 0.36889 0.00036 0.00000 0.02657 0.02636 0.39525 D6 -1.28104 -0.00030 0.00000 0.01471 0.01472 -1.26633 D7 0.12901 -0.00021 0.00000 -0.00337 -0.00342 0.12559 D8 -3.02846 -0.00031 0.00000 -0.00727 -0.00738 -3.03583 D9 -0.01504 -0.00010 0.00000 0.00455 0.00454 -0.01050 D10 -2.57383 -0.00019 0.00000 -0.02314 -0.02336 -2.59719 D11 1.83834 0.00075 0.00000 0.00256 0.00254 1.84088 D12 2.67391 -0.00011 0.00000 -0.02666 -0.02666 2.64725 D13 0.11512 -0.00020 0.00000 -0.05435 -0.05456 0.06056 D14 -1.75589 0.00073 0.00000 -0.02865 -0.02866 -1.78455 D15 -1.83898 -0.00077 0.00000 -0.00786 -0.00784 -1.84682 D16 1.88541 -0.00086 0.00000 -0.03554 -0.03574 1.84967 D17 0.01440 0.00008 0.00000 -0.00985 -0.00984 0.00456 D18 -2.97502 0.00036 0.00000 0.01272 0.01274 -2.96228 D19 1.19540 0.00031 0.00000 0.01795 0.01790 1.21330 D20 -0.86997 0.00089 0.00000 0.01983 0.01973 -0.85024 D21 -1.03253 0.00063 0.00000 0.01160 0.01168 -1.02086 D22 3.13789 0.00057 0.00000 0.01684 0.01684 -3.12846 D23 1.07252 0.00115 0.00000 0.01872 0.01867 1.09118 D24 1.20264 0.00030 0.00000 0.02249 0.02249 1.22513 D25 -0.91013 0.00024 0.00000 0.02772 0.02765 -0.88247 D26 -2.97550 0.00082 0.00000 0.02961 0.02948 -2.94602 D27 0.09424 -0.00003 0.00000 -0.00684 -0.00687 0.08738 D28 -3.06480 -0.00030 0.00000 -0.01483 -0.01487 -3.07967 D29 2.70109 -0.00008 0.00000 0.02173 0.02169 2.72278 D30 -0.45796 -0.00035 0.00000 0.01374 0.01368 -0.44427 D31 -1.87671 0.00035 0.00000 0.01009 0.01019 -1.86652 D32 1.24743 0.00008 0.00000 0.00209 0.00218 1.24961 D33 1.00857 -0.00086 0.00000 0.00605 0.00625 1.01482 D34 3.12227 -0.00064 0.00000 0.00083 0.00082 3.12308 D35 -1.08607 -0.00136 0.00000 -0.00658 -0.00664 -1.09271 D36 2.95173 -0.00044 0.00000 0.00819 0.00840 2.96013 D37 -1.21776 -0.00023 0.00000 0.00298 0.00297 -1.21479 D38 0.85709 -0.00095 0.00000 -0.00444 -0.00450 0.85260 D39 -1.24431 -0.00027 0.00000 0.00704 0.00712 -1.23719 D40 0.86938 -0.00005 0.00000 0.00182 0.00168 0.87106 D41 2.94423 -0.00077 0.00000 -0.00560 -0.00578 2.93846 D42 -0.13818 0.00008 0.00000 0.00600 0.00605 -0.13212 D43 3.01920 0.00032 0.00000 0.01308 0.01308 3.03228 D44 1.16418 0.00058 0.00000 0.01227 0.01239 1.17657 D45 -1.72361 0.00036 0.00000 0.00613 0.00610 -1.71751 D46 2.93331 0.00026 0.00000 0.02427 0.02435 2.95767 D47 0.04552 0.00004 0.00000 0.01813 0.01807 0.06359 D48 -0.60113 0.00022 0.00000 0.00174 0.00184 -0.59929 D49 2.79426 0.00000 0.00000 -0.00440 -0.00445 2.78981 D50 -1.18451 -0.00143 0.00000 -0.00142 -0.00141 -1.18591 D51 1.01383 -0.00094 0.00000 0.00306 0.00301 1.01684 D52 2.99440 -0.00034 0.00000 0.01217 0.01214 3.00654 D53 0.52752 -0.00088 0.00000 0.01610 0.01623 0.54375 D54 2.72586 -0.00039 0.00000 0.02059 0.02064 2.74650 D55 -1.57676 0.00021 0.00000 0.02969 0.02978 -1.54698 D56 -2.99246 -0.00082 0.00000 -0.00680 -0.00675 -2.99922 D57 -0.79412 -0.00033 0.00000 -0.00232 -0.00234 -0.79646 D58 1.18644 0.00027 0.00000 0.00679 0.00680 1.19323 D59 -0.01748 0.00021 0.00000 0.01162 0.01139 -0.00609 D60 -2.89435 -0.00013 0.00000 0.00095 0.00065 -2.89370 D61 2.87254 0.00046 0.00000 0.01644 0.01641 2.88895 D62 -0.00433 0.00013 0.00000 0.00577 0.00566 0.00133 D63 -1.20136 -0.00057 0.00000 0.00243 0.00250 -1.19886 D64 -2.99413 -0.00025 0.00000 0.00831 0.00822 -2.98591 D65 0.66919 -0.00040 0.00000 -0.03865 -0.03903 0.63016 D66 1.67204 -0.00023 0.00000 0.01530 0.01536 1.68740 D67 -0.12073 0.00009 0.00000 0.02118 0.02108 -0.09965 D68 -2.74060 -0.00006 0.00000 -0.02579 -0.02617 -2.76677 D69 -3.07888 0.00062 0.00000 0.03540 0.03509 -3.04378 D70 -1.08048 0.00061 0.00000 0.03191 0.03166 -1.04882 D71 1.12606 0.00114 0.00000 0.03054 0.03017 1.15622 D72 1.39917 0.00029 0.00000 0.06444 0.06475 1.46393 D73 -2.88562 0.00028 0.00000 0.06096 0.06132 -2.82430 D74 -0.67908 0.00081 0.00000 0.05958 0.05982 -0.61925 D75 -1.23981 -0.00007 0.00000 0.02053 0.02042 -1.21939 D76 0.75858 -0.00009 0.00000 0.01705 0.01699 0.77557 D77 2.96512 0.00044 0.00000 0.01567 0.01549 2.98062 D78 0.09312 0.00006 0.00000 -0.04692 -0.04681 0.04631 D79 -2.09231 -0.00022 0.00000 -0.05433 -0.05417 -2.14648 D80 2.17395 -0.00057 0.00000 -0.06225 -0.06216 2.11179 D81 -1.94969 0.00005 0.00000 -0.05631 -0.05628 -2.00597 D82 2.14806 -0.00023 0.00000 -0.06372 -0.06363 2.08443 D83 0.13114 -0.00058 0.00000 -0.07164 -0.07162 0.05951 D84 2.30170 -0.00013 0.00000 -0.05384 -0.05388 2.24782 D85 0.11627 -0.00041 0.00000 -0.06125 -0.06124 0.05503 D86 -1.90065 -0.00076 0.00000 -0.06917 -0.06923 -1.96989 Item Value Threshold Converged? Maximum Force 0.011752 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.118800 0.001800 NO RMS Displacement 0.020387 0.001200 NO Predicted change in Energy=-6.316132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019903 -0.378442 -0.013452 2 6 0 0.005526 -0.243590 1.455883 3 6 0 1.342875 -0.307997 1.860139 4 6 0 2.158552 -0.498870 0.639115 5 1 0 -0.860718 -0.528078 2.033554 6 1 0 1.708357 -0.703184 2.796475 7 8 0 1.307229 -0.428623 -0.466793 8 8 0 -0.944405 -0.422553 -0.780650 9 8 0 3.342695 -0.663083 0.513434 10 6 0 -0.614233 1.994676 1.629214 11 6 0 -0.317993 2.063515 2.985616 12 6 0 1.017969 1.957302 3.389902 13 6 0 1.994928 1.779356 2.413656 14 1 0 -1.649085 1.902230 1.308125 15 1 0 -1.112495 1.965419 3.722014 16 1 0 1.251162 1.776310 4.436774 17 1 0 3.015000 1.549474 2.712728 18 6 0 1.835940 2.478191 1.077581 19 1 0 2.230050 3.493148 1.217331 20 1 0 2.469137 2.019975 0.313306 21 6 0 0.351154 2.567818 0.614407 22 1 0 0.202310 2.107066 -0.365989 23 1 0 0.078359 3.623226 0.481459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475729 0.000000 3 C 2.317859 1.398597 0.000000 4 C 2.277282 2.316851 1.480764 0.000000 5 H 2.218015 1.079359 2.221335 3.325853 0.000000 6 H 3.314820 2.215411 1.080034 2.213283 2.685676 7 O 1.403323 2.329238 2.330329 1.397396 3.310833 8 O 1.202182 2.436489 3.495503 3.413195 2.817425 9 O 3.415508 3.492976 2.437003 1.202064 4.471875 10 C 2.946738 2.328944 3.030825 3.858290 2.566814 11 C 3.878971 2.787020 3.106325 4.266751 2.813775 12 C 4.256253 3.099902 2.752693 3.860121 3.397978 13 C 3.821843 2.994555 2.255792 2.892418 3.690995 14 H 3.098751 2.713690 3.760539 4.550929 2.655969 15 H 4.543252 3.356343 3.829340 5.126083 3.021890 16 H 5.105200 3.810159 3.315387 4.519072 3.942804 17 H 4.512156 3.721784 2.640665 3.037941 4.449572 18 C 3.576989 3.301760 2.935703 3.026420 4.150120 19 H 4.643956 4.355299 3.955881 4.034310 5.137055 20 H 3.471958 3.535334 3.013406 2.558748 4.532081 21 C 3.035183 2.954921 3.287199 3.559758 3.614856 22 H 2.520200 2.980524 3.476934 3.409988 3.719115 23 H 4.033353 3.988368 4.353652 4.619928 4.530364 6 7 8 9 10 6 H 0.000000 7 O 3.299273 0.000000 8 O 4.462255 2.273412 0.000000 9 O 2.808015 2.271329 4.484611 0.000000 10 C 3.746381 3.735992 3.429206 4.895501 0.000000 11 C 3.434603 4.557546 4.556060 5.191018 1.390080 12 C 2.811935 4.544271 5.187303 4.532641 2.401145 13 C 2.528177 3.693925 4.867409 3.375326 2.733026 14 H 4.502864 4.162091 3.203774 5.668354 1.087458 15 H 3.991901 5.397462 5.099475 6.087095 2.151495 16 H 3.007906 5.376787 6.072645 5.071267 3.377835 17 H 2.605533 4.115665 5.636441 3.136828 3.813599 18 C 3.618290 3.333795 4.426923 3.529331 2.557622 19 H 4.513875 4.366711 5.422344 4.359783 3.241144 20 H 3.763046 2.820322 4.337620 2.828773 3.352525 21 C 4.159673 3.325918 3.544993 4.404343 1.513373 22 H 4.490753 2.767801 2.808178 4.278917 2.158752 23 H 5.170496 4.338984 4.359735 5.387890 2.109313 11 12 13 14 15 11 C 0.000000 12 C 1.399829 0.000000 13 C 2.399477 1.392541 0.000000 14 H 2.147509 3.383785 3.810004 0.000000 15 H 1.087721 2.156210 3.376759 2.473617 0.000000 16 H 2.156523 1.087694 2.155506 4.267989 2.476594 17 H 3.383423 2.147795 1.087583 4.883753 4.269413 18 C 2.907229 2.507434 1.516160 3.539813 3.993648 19 H 3.415144 2.923701 2.103226 4.193681 4.447471 20 H 3.861507 3.402243 2.166620 4.238311 4.944730 21 C 2.514898 2.919031 2.561438 2.219281 3.487459 22 H 3.392031 3.846355 3.323748 2.504452 4.296573 23 H 2.976676 3.480979 3.287322 2.574736 3.829837 16 17 18 19 20 16 H 0.000000 17 H 2.476877 0.000000 18 C 3.481204 2.219550 0.000000 19 H 3.777641 2.574923 1.097722 0.000000 20 H 4.306487 2.505307 1.093169 1.744897 0.000000 21 C 4.005869 3.540629 1.557932 2.179451 2.208313 22 H 4.927071 4.207212 2.211420 2.922304 2.368023 23 H 4.520076 4.231179 2.180725 2.277763 2.883489 21 22 23 21 C 0.000000 22 H 1.093446 0.000000 23 H 1.098170 1.741343 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 1.484527 1.143311 -0.200813 2 6 0 0.419208 0.699084 -1.120341 3 6 0 0.410398 -0.699431 -1.108015 4 6 0 1.485488 -1.133929 -0.187117 5 1 0 0.110008 1.342167 -1.930190 6 1 0 0.139828 -1.343343 -1.931814 7 8 0 2.030003 0.004922 0.412247 8 8 0 1.877786 2.247009 0.068335 9 8 0 1.875759 -2.237566 0.086070 10 6 0 -1.436289 1.367322 0.118437 11 6 0 -2.335864 0.693584 -0.699588 12 6 0 -2.314218 -0.705983 -0.715915 13 6 0 -1.384835 -1.365012 0.084771 14 1 0 -1.319544 2.443853 0.018358 15 1 0 -2.875419 1.232518 -1.475196 16 1 0 -2.835903 -1.243587 -1.504526 17 1 0 -1.252721 -2.439278 -0.021700 18 6 0 -1.040661 -0.784787 1.442572 19 1 0 -1.815980 -1.144358 2.131472 20 1 0 -0.099691 -1.193067 1.820594 21 6 0 -1.034706 0.773111 1.451081 22 1 0 -0.072459 1.174463 1.780659 23 1 0 -1.764792 1.132111 2.188693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1946551 0.8586477 0.6619252 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3779407893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679214836 A.U. after 12 cycles Convg = 0.8564D-08 -V/T = 2.0092 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 0.000328514 0.000184929 -0.000221600 2 6 0.000609228 0.000619713 -0.000152580 3 6 -0.000860375 -0.000572416 0.000134312 4 6 0.000109687 0.000405815 -0.000870392 5 1 0.000070057 -0.000723406 0.000120438 6 1 -0.000121758 0.000110824 0.000437168 7 8 -0.000276032 -0.000407036 -0.000229070 8 8 -0.000152792 0.000025996 -0.000032473 9 8 0.000220904 -0.000097409 0.000077953 10 6 0.000012880 -0.000661904 -0.000228699 11 6 -0.002891598 0.000880785 -0.000737766 12 6 0.002519582 0.000153858 0.000626956 13 6 0.000802195 -0.000012856 0.000027452 14 1 -0.000006560 0.000010040 0.000025464 15 1 -0.000078890 0.000053667 -0.000025042 16 1 0.000096826 0.000059316 -0.000017485 17 1 -0.000025340 -0.000075492 -0.000093030 18 6 -0.000499839 0.000421499 0.000746440 19 1 0.000274766 0.000034938 -0.000288937 20 1 0.000186827 -0.000588303 0.000227571 21 6 -0.000147866 0.000335118 0.000323717 22 1 -0.000026574 -0.000148466 -0.000003957 23 1 -0.000143841 -0.000009210 0.000153559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891598 RMS 0.000585311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002585504 RMS 0.000270841 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 14 15 16 17 18 19 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 --- -0.01967 -0.00092 0.00877 0.01119 0.01374 Eigenvalues --- 0.01455 0.01642 0.01796 0.01841 0.01979 Eigenvalues --- 0.02113 0.02704 0.02915 0.03238 0.03552 Eigenvalues --- 0.03579 0.03689 0.04051 0.04262 0.04401 Eigenvalues --- 0.04931 0.05314 0.05658 0.06151 0.07371 Eigenvalues --- 0.08144 0.08679 0.08934 0.09948 0.10501 Eigenvalues --- 0.11321 0.11413 0.11837 0.12130 0.13171 Eigenvalues --- 0.14580 0.17528 0.18833 0.19174 0.21900 Eigenvalues --- 0.22583 0.23813 0.24943 0.25431 0.28475 Eigenvalues --- 0.28959 0.30375 0.31873 0.31989 0.32701 Eigenvalues --- 0.34403 0.35676 0.35732 0.35759 0.35845 Eigenvalues --- 0.36566 0.37165 0.37695 0.43606 0.48229 Eigenvalues --- 0.50770 0.92796 0.93802 Eigenvectors required to have negative eigenvalues: R10 R7 D10 D30 D74 1 0.51783 0.43810 -0.17842 0.17742 0.17420 D65 D72 D73 D29 D68 1 -0.17283 0.16822 0.15434 0.15212 -0.14813 RFO step: Lambda0=1.019109853D-05 Lambda=-1.38486892D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.03792824 RMS(Int)= 0.00120146 Iteration 2 RMS(Cart)= 0.00119388 RMS(Int)= 0.00055398 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00055398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78872 0.00034 0.00000 0.01543 0.01568 2.80441 R2 2.65190 -0.00021 0.00000 -0.01134 -0.01152 2.64038 R3 2.27180 0.00014 0.00000 0.00018 0.00018 2.27197 R4 4.76249 -0.00017 0.00000 0.00006 0.00031 4.76280 R5 2.64297 -0.00025 0.00000 -0.00137 -0.00146 2.64150 R6 2.03969 0.00012 0.00000 0.00429 0.00416 2.04385 R7 4.40107 0.00023 0.00000 -0.17921 -0.18015 4.22092 R8 2.79824 0.00091 0.00000 0.00415 0.00411 2.80235 R9 2.04097 0.00026 0.00000 0.00242 0.00234 2.04331 R10 4.26283 0.00048 0.00000 0.10541 0.10485 4.36767 R11 2.64070 0.00010 0.00000 0.00975 0.00943 2.65013 R12 2.27157 0.00022 0.00000 0.00045 0.00045 2.27202 R13 4.83533 -0.00029 0.00000 -0.13420 -0.13385 4.70148 R14 5.31726 0.00036 0.00000 0.07768 0.07816 5.39543 R15 5.31379 0.00017 0.00000 0.06892 0.06927 5.38306 R16 2.62687 -0.00032 0.00000 0.00865 0.00885 2.63572 R17 2.05500 0.00000 0.00000 -0.00004 -0.00004 2.05496 R18 2.85986 -0.00016 0.00000 0.00463 0.00418 2.86404 R19 2.64529 0.00259 0.00000 0.02532 0.02620 2.67149 R20 2.05550 0.00004 0.00000 -0.00021 -0.00021 2.05529 R21 2.63152 -0.00014 0.00000 0.00064 0.00088 2.63241 R22 2.05544 -0.00001 0.00000 -0.00006 -0.00006 2.05539 R23 2.05523 -0.00003 0.00000 -0.00075 -0.00075 2.05448 R24 2.86513 -0.00031 0.00000 -0.00561 -0.00585 2.85928 R25 2.07439 0.00009 0.00000 0.00119 0.00119 2.07558 R26 2.06579 0.00012 0.00000 0.00387 0.00398 2.06977 R27 2.94407 0.00051 0.00000 0.00270 0.00223 2.94629 R28 2.06631 0.00002 0.00000 0.00092 0.00099 2.06730 R29 2.07524 0.00001 0.00000 -0.00101 -0.00101 2.07423 A1 1.88454 0.00028 0.00000 0.00481 0.00517 1.88971 A2 2.28103 -0.00022 0.00000 -0.01027 -0.01045 2.27058 A3 2.11741 -0.00005 0.00000 0.00549 0.00531 2.12272 A4 1.87555 0.00005 0.00000 -0.00692 -0.00756 1.86799 A5 2.08859 -0.00004 0.00000 -0.01554 -0.01770 2.07089 A6 1.72879 0.00007 0.00000 0.01074 0.01095 1.73974 A7 2.21502 -0.00009 0.00000 -0.02680 -0.02992 2.18509 A8 1.85168 0.00016 0.00000 0.03988 0.03964 1.89132 A9 1.57070 -0.00006 0.00000 0.04762 0.04856 1.61926 A10 1.86954 -0.00024 0.00000 0.00563 0.00587 1.87541 A11 2.20311 0.00003 0.00000 0.00027 -0.00106 2.20205 A12 1.88043 0.00021 0.00000 -0.03226 -0.03256 1.84787 A13 2.07294 0.00019 0.00000 0.02237 0.02215 2.09509 A14 1.73390 0.00012 0.00000 -0.01008 -0.01034 1.72356 A15 1.59884 -0.00023 0.00000 -0.00721 -0.00708 1.59176 A16 1.88653 0.00012 0.00000 -0.00247 -0.00259 1.88394 A17 2.27373 -0.00017 0.00000 0.00535 0.00539 2.27912 A18 2.12264 0.00005 0.00000 -0.00265 -0.00262 2.12002 A19 1.89893 -0.00019 0.00000 0.00128 0.00105 1.89999 A20 1.63434 0.00025 0.00000 0.05435 0.05482 1.68916 A21 1.72092 0.00005 0.00000 -0.00453 -0.00442 1.71651 A22 1.71562 -0.00016 0.00000 0.03049 0.03083 1.74644 A23 2.08877 -0.00015 0.00000 -0.00158 -0.00252 2.08626 A24 2.09395 -0.00011 0.00000 -0.02832 -0.03035 2.06360 A25 2.02778 0.00020 0.00000 -0.00293 -0.00377 2.02401 A26 2.07310 -0.00028 0.00000 -0.01153 -0.01188 2.06122 A27 2.09495 0.00006 0.00000 0.00841 0.00850 2.10345 A28 2.08832 0.00019 0.00000 0.00193 0.00221 2.09053 A29 2.06779 -0.00011 0.00000 0.00142 0.00107 2.06885 A30 2.08887 0.00011 0.00000 -0.00107 -0.00086 2.08801 A31 2.09794 -0.00002 0.00000 -0.00124 -0.00102 2.09693 A32 1.65838 0.00010 0.00000 0.00627 0.00602 1.66440 A33 1.71429 0.00012 0.00000 0.00401 0.00395 1.71824 A34 1.75175 -0.00018 0.00000 -0.03675 -0.03645 1.71530 A35 2.08546 0.00002 0.00000 0.00552 0.00588 2.09135 A36 2.07752 -0.00018 0.00000 0.00052 -0.00012 2.07740 A37 2.02428 0.00014 0.00000 0.00597 0.00585 2.03014 A38 1.85078 0.00004 0.00000 0.01456 0.01471 1.86549 A39 1.94137 -0.00033 0.00000 -0.01719 -0.01680 1.92458 A40 1.96974 0.00021 0.00000 0.00124 0.00010 1.96984 A41 1.84274 -0.00004 0.00000 -0.00646 -0.00647 1.83627 A42 1.90374 0.00011 0.00000 0.00692 0.00722 1.91096 A43 1.94797 0.00001 0.00000 0.00172 0.00192 1.94989 A44 1.96796 0.00022 0.00000 0.00271 0.00131 1.96928 A45 1.93351 -0.00014 0.00000 -0.00382 -0.00366 1.92985 A46 1.86157 -0.00010 0.00000 -0.00381 -0.00319 1.85838 A47 1.95202 -0.00015 0.00000 -0.00546 -0.00500 1.94702 A48 1.90501 0.00012 0.00000 0.00701 0.00739 1.91240 A49 1.83652 0.00005 0.00000 0.00381 0.00366 1.84018 D1 -0.06944 0.00003 0.00000 -0.01076 -0.01056 -0.08000 D2 -2.76869 0.00022 0.00000 0.09354 0.09370 -2.67498 D3 1.85293 0.00025 0.00000 0.03481 0.03471 1.88763 D4 3.09449 -0.00011 0.00000 -0.01239 -0.01229 3.08220 D5 0.39525 0.00008 0.00000 0.09191 0.09197 0.48722 D6 -1.26633 0.00011 0.00000 0.03318 0.03298 -1.23335 D7 0.12559 -0.00007 0.00000 -0.00660 -0.00676 0.11883 D8 -3.03583 0.00005 0.00000 -0.00540 -0.00544 -3.04128 D9 -0.01050 0.00000 0.00000 0.02238 0.02225 0.01175 D10 -2.59719 0.00000 0.00000 -0.03699 -0.03744 -2.63463 D11 1.84088 0.00012 0.00000 0.00007 -0.00023 1.84066 D12 2.64725 -0.00018 0.00000 -0.08741 -0.08611 2.56115 D13 0.06056 -0.00018 0.00000 -0.14678 -0.14580 -0.08524 D14 -1.78455 -0.00006 0.00000 -0.10973 -0.10858 -1.89314 D15 -1.84682 -0.00016 0.00000 -0.00307 -0.00328 -1.85010 D16 1.84967 -0.00017 0.00000 -0.06244 -0.06297 1.78671 D17 0.00456 -0.00004 0.00000 -0.02539 -0.02575 -0.02119 D18 -2.96228 -0.00024 0.00000 0.01991 0.01949 -2.94279 D19 1.21330 -0.00015 0.00000 0.01065 0.01041 1.22371 D20 -0.85024 -0.00033 0.00000 0.00719 0.00761 -0.84263 D21 -1.02086 -0.00011 0.00000 0.02772 0.02748 -0.99338 D22 -3.12846 -0.00003 0.00000 0.01846 0.01840 -3.11006 D23 1.09118 -0.00020 0.00000 0.01500 0.01560 1.10678 D24 1.22513 -0.00019 0.00000 0.02595 0.02631 1.25144 D25 -0.88247 -0.00011 0.00000 0.01669 0.01723 -0.86525 D26 -2.94602 -0.00028 0.00000 0.01323 0.01443 -2.93159 D27 0.08738 -0.00004 0.00000 -0.02747 -0.02748 0.05990 D28 -3.07967 0.00011 0.00000 -0.01674 -0.01697 -3.09664 D29 2.72278 -0.00008 0.00000 0.01893 0.01959 2.74237 D30 -0.44427 0.00007 0.00000 0.02966 0.03010 -0.41417 D31 -1.86652 -0.00024 0.00000 0.00998 0.01028 -1.85624 D32 1.24961 -0.00009 0.00000 0.02071 0.02079 1.27040 D33 1.01482 0.00006 0.00000 0.01210 0.01110 1.02593 D34 3.12308 0.00013 0.00000 0.01991 0.01928 -3.14082 D35 -1.09271 0.00026 0.00000 0.01765 0.01714 -1.07557 D36 2.96013 -0.00009 0.00000 0.00437 0.00408 2.96422 D37 -1.21479 -0.00003 0.00000 0.01218 0.01226 -1.20253 D38 0.85260 0.00010 0.00000 0.00992 0.01012 0.86272 D39 -1.23719 0.00007 0.00000 0.02447 0.02402 -1.21317 D40 0.87106 0.00013 0.00000 0.03228 0.03220 0.90327 D41 2.93846 0.00026 0.00000 0.03001 0.03006 2.96852 D42 -0.13212 0.00008 0.00000 0.02083 0.02089 -0.11123 D43 3.03228 -0.00005 0.00000 0.01107 0.01139 3.04367 D44 1.17657 -0.00023 0.00000 0.00412 0.00386 1.18043 D45 -1.71751 -0.00013 0.00000 0.00927 0.00883 -1.70868 D46 2.95767 -0.00005 0.00000 0.03095 0.03122 2.98888 D47 0.06359 0.00005 0.00000 0.03610 0.03619 0.09978 D48 -0.59929 -0.00017 0.00000 -0.05903 -0.05783 -0.65713 D49 2.78981 -0.00007 0.00000 -0.05388 -0.05286 2.73695 D50 -1.18591 0.00014 0.00000 0.03732 0.03783 -1.14808 D51 1.01684 0.00000 0.00000 0.02909 0.02929 1.04613 D52 3.00654 -0.00006 0.00000 0.02959 0.03005 3.03659 D53 0.54375 0.00031 0.00000 0.11313 0.11252 0.65627 D54 2.74650 0.00017 0.00000 0.10490 0.10398 2.85048 D55 -1.54698 0.00010 0.00000 0.10540 0.10474 -1.44225 D56 -2.99922 0.00012 0.00000 0.02677 0.02719 -2.97203 D57 -0.79646 -0.00002 0.00000 0.01854 0.01865 -0.77782 D58 1.19323 -0.00009 0.00000 0.01905 0.01940 1.21264 D59 -0.00609 0.00002 0.00000 0.00061 0.00093 -0.00516 D60 -2.89370 0.00013 0.00000 0.00462 0.00455 -2.88915 D61 2.88895 -0.00009 0.00000 -0.00358 -0.00307 2.88588 D62 0.00133 0.00001 0.00000 0.00043 0.00055 0.00189 D63 -1.19886 0.00030 0.00000 0.04752 0.04709 -1.15177 D64 -2.98591 0.00010 0.00000 0.03789 0.03752 -2.94839 D65 0.63016 0.00011 0.00000 0.00846 0.00812 0.63828 D66 1.68740 0.00022 0.00000 0.04351 0.04347 1.73086 D67 -0.09965 0.00002 0.00000 0.03389 0.03390 -0.06575 D68 -2.76677 0.00003 0.00000 0.00446 0.00450 -2.76227 D69 -3.04378 0.00003 0.00000 0.05062 0.05049 -2.99329 D70 -1.04882 -0.00016 0.00000 0.04266 0.04264 -1.00618 D71 1.15622 -0.00025 0.00000 0.03205 0.03188 1.18810 D72 1.46393 0.00008 0.00000 0.06527 0.06526 1.52919 D73 -2.82430 -0.00012 0.00000 0.05731 0.05741 -2.76689 D74 -0.61925 -0.00021 0.00000 0.04669 0.04666 -0.57260 D75 -1.21939 0.00012 0.00000 0.03690 0.03679 -1.18260 D76 0.77557 -0.00008 0.00000 0.02894 0.02893 0.80451 D77 2.98062 -0.00017 0.00000 0.01833 0.01818 2.99879 D78 0.04631 0.00000 0.00000 -0.09989 -0.10026 -0.05395 D79 -2.14648 0.00014 0.00000 -0.09252 -0.09239 -2.23887 D80 2.11179 0.00009 0.00000 -0.09832 -0.09850 2.01329 D81 -2.00597 -0.00025 0.00000 -0.12332 -0.12355 -2.12952 D82 2.08443 -0.00011 0.00000 -0.11595 -0.11569 1.96875 D83 0.05951 -0.00016 0.00000 -0.12175 -0.12179 -0.06227 D84 2.24782 -0.00027 0.00000 -0.12067 -0.12119 2.12663 D85 0.05503 -0.00014 0.00000 -0.11329 -0.11332 -0.05829 D86 -1.96989 -0.00019 0.00000 -0.11909 -0.11943 -2.08931 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.163027 0.001800 NO RMS Displacement 0.038071 0.001200 NO Predicted change in Energy=-6.579575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001956 -0.339391 -0.038111 2 6 0 0.002218 -0.210589 1.440311 3 6 0 1.331127 -0.327760 1.857660 4 6 0 2.163589 -0.513306 0.644530 5 1 0 -0.858262 -0.561179 1.993870 6 1 0 1.669339 -0.711820 2.810162 7 8 0 1.322784 -0.423577 -0.474258 8 8 0 -0.922447 -0.355732 -0.811350 9 8 0 3.346169 -0.696101 0.527855 10 6 0 -0.609753 1.928930 1.632636 11 6 0 -0.324840 2.060209 2.991664 12 6 0 1.028169 2.000907 3.397094 13 6 0 2.006556 1.808753 2.424309 14 1 0 -1.642905 1.827348 1.308912 15 1 0 -1.115378 1.969038 3.733040 16 1 0 1.268915 1.862580 4.448720 17 1 0 3.027025 1.580101 2.721519 18 6 0 1.832223 2.458957 1.069243 19 1 0 2.266309 3.465397 1.140112 20 1 0 2.435476 1.938058 0.317993 21 6 0 0.338218 2.566117 0.636471 22 1 0 0.178964 2.153257 -0.364007 23 1 0 0.050872 3.623088 0.565453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484028 0.000000 3 C 2.317583 1.397822 0.000000 4 C 2.277242 2.323021 1.482938 0.000000 5 H 2.216167 1.081558 2.206006 3.309772 0.000000 6 H 3.323341 2.215179 1.081273 2.230169 2.660413 7 O 1.397228 2.335558 2.333901 1.402388 3.296597 8 O 1.202276 2.438452 3.493278 3.415850 2.813465 9 O 3.414308 3.500044 2.442223 1.202300 4.454733 10 C 2.882029 2.233615 2.985012 3.825218 2.528416 11 C 3.878385 2.769510 3.119390 4.280689 2.855137 12 C 4.282381 3.126065 2.807905 3.897057 3.477347 13 C 3.835643 3.010542 2.311274 2.929886 3.742865 14 H 3.033471 2.622381 3.713554 4.517683 2.605742 15 H 4.559620 3.355056 3.844180 5.143204 3.081042 16 H 5.157077 3.866920 3.393383 4.573525 4.052873 17 H 4.524901 3.741325 2.694858 3.072744 4.495554 18 C 3.524371 3.257772 2.939131 3.020684 4.149080 19 H 4.583629 4.327713 3.972089 4.010765 5.167704 20 H 3.354796 3.434679 2.953658 2.487918 4.461329 21 C 3.002125 2.910180 3.294192 3.579789 3.613043 22 H 2.520364 2.979022 3.524022 3.473679 3.742136 23 H 4.008531 3.932534 4.349489 4.645383 4.513866 6 7 8 9 10 6 H 0.000000 7 O 3.315208 0.000000 8 O 4.467606 2.271408 0.000000 9 O 2.832125 2.274333 4.486692 0.000000 10 C 3.681628 3.702430 3.360138 4.874490 0.000000 11 C 3.419626 4.571266 4.544977 5.209982 1.394763 12 C 2.848592 4.577366 5.202850 4.569411 2.408584 13 C 2.572136 3.721899 4.871708 3.415465 2.736103 14 H 4.435323 4.128156 3.127365 5.645238 1.087437 15 H 3.974085 5.419464 5.108156 6.105865 2.160778 16 H 3.077782 5.428179 6.114843 5.122013 3.385870 17 H 2.665346 4.139101 5.641537 3.177281 3.812282 18 C 3.620933 3.309218 4.364322 3.541120 2.561559 19 H 4.538126 4.315153 5.345783 4.342698 3.297734 20 H 3.717489 2.728198 4.220490 2.795031 3.316895 21 C 4.152311 3.337867 3.496092 4.438653 1.515586 22 H 4.528271 2.821445 2.776373 4.352638 2.158468 23 H 5.142916 4.367408 4.321336 5.432844 2.108430 11 12 13 14 15 11 C 0.000000 12 C 1.413691 0.000000 13 C 2.412577 1.393009 0.000000 14 H 2.150156 3.394887 3.816153 0.000000 15 H 1.087612 2.169946 3.388943 2.484905 0.000000 16 H 2.168438 1.087663 2.155284 4.282327 2.491663 17 H 3.396834 2.151489 1.087186 4.885165 4.281816 18 C 2.916783 2.505035 1.513063 3.540181 4.003022 19 H 3.480927 2.961704 2.112133 4.241893 4.516434 20 H 3.844839 3.386049 2.153430 4.198496 4.926669 21 C 2.498504 2.901126 2.559945 2.218739 3.472489 22 H 3.394555 3.858787 3.351639 2.494811 4.300587 23 H 2.910369 3.406577 3.251439 2.578041 3.758939 16 17 18 19 20 16 H 0.000000 17 H 2.480719 0.000000 18 C 3.477621 2.220350 0.000000 19 H 3.809292 2.575632 1.098352 0.000000 20 H 4.292955 2.501000 1.095275 1.742775 0.000000 21 C 3.986778 3.542504 1.559110 2.186297 2.212325 22 H 4.943160 4.237975 2.209281 2.888096 2.367126 23 H 4.434273 4.204748 2.186828 2.294180 2.930342 21 22 23 21 C 0.000000 22 H 1.093971 0.000000 23 H 1.097633 1.743762 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 1.467323 1.144876 -0.190560 2 6 0 0.391453 0.695126 -1.108476 3 6 0 0.420241 -0.702358 -1.119290 4 6 0 1.500143 -1.132116 -0.198301 5 1 0 0.135832 1.319944 -1.953478 6 1 0 0.123033 -1.340405 -1.940091 7 8 0 2.038734 0.015526 0.401307 8 8 0 1.840231 2.255336 0.080152 9 8 0 1.907389 -2.230843 0.070910 10 6 0 -1.396449 1.353166 0.057467 11 6 0 -2.348099 0.673657 -0.702793 12 6 0 -2.349533 -0.739373 -0.659601 13 6 0 -1.400329 -1.381919 0.131993 14 1 0 -1.278984 2.427158 -0.066081 15 1 0 -2.905895 1.190877 -1.480127 16 1 0 -2.907813 -1.299688 -1.406181 17 1 0 -1.261747 -2.456715 0.044929 18 6 0 -1.002138 -0.758956 1.452115 19 1 0 -1.710155 -1.128939 2.205906 20 1 0 -0.023095 -1.134210 1.768797 21 6 0 -1.040820 0.799397 1.422703 22 1 0 -0.101531 1.231589 1.780078 23 1 0 -1.811230 1.161240 2.115767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990289 0.8596484 0.6603610 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4976407831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678995562 A.U. after 13 cycles Convg = 0.6692D-08 -V/T = 2.0093 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 -0.001296705 -0.000819422 0.000012945 2 6 -0.002695088 -0.000061476 -0.000403465 3 6 0.004313569 0.002719073 -0.000778841 4 6 -0.000879095 -0.001212276 0.003438953 5 1 -0.000314012 0.001178007 -0.000432222 6 1 0.000472035 -0.000157608 -0.001304798 7 8 0.000298811 0.000560005 0.000592163 8 8 0.000539939 -0.000018363 0.000137073 9 8 -0.000801395 0.000380530 -0.000201749 10 6 0.000311008 -0.000132774 0.000434652 11 6 0.009683851 -0.000927085 0.002721555 12 6 -0.008651000 -0.001572416 -0.001881210 13 6 -0.002310187 0.000164374 0.000074378 14 1 -0.000045632 -0.000055671 -0.000023218 15 1 0.000311004 -0.000125381 0.000148027 16 1 -0.000360434 -0.000041939 0.000100585 17 1 0.000110774 0.000247323 0.000112335 18 6 0.001354339 -0.000988585 -0.002261626 19 1 -0.000586837 -0.000108543 0.000346033 20 1 -0.000766843 0.001327279 0.000113761 21 6 0.000409200 -0.000771120 -0.001474018 22 1 0.000457505 0.000328382 0.000115733 23 1 0.000445196 0.000087686 0.000412954 ------------------------------------------------------------------- Cartesian Forces: Max 0.009683851 RMS 0.001938609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008591056 RMS 0.000889041 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 13 14 15 16 17 18 19 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 --- -0.02481 0.00207 0.00826 0.00913 0.01369 Eigenvalues --- 0.01442 0.01612 0.01793 0.01837 0.01975 Eigenvalues --- 0.02138 0.02712 0.02918 0.03274 0.03563 Eigenvalues --- 0.03599 0.03716 0.04034 0.04222 0.04379 Eigenvalues --- 0.04897 0.05281 0.05684 0.06167 0.07364 Eigenvalues --- 0.08145 0.08709 0.08944 0.09955 0.10488 Eigenvalues --- 0.11271 0.11351 0.11795 0.12108 0.13136 Eigenvalues --- 0.14555 0.17503 0.18860 0.19194 0.21916 Eigenvalues --- 0.22832 0.23844 0.24989 0.25601 0.28654 Eigenvalues --- 0.28984 0.30350 0.31870 0.32017 0.32712 Eigenvalues --- 0.34428 0.35671 0.35732 0.35760 0.35843 Eigenvalues --- 0.36678 0.36909 0.37726 0.43538 0.48239 Eigenvalues --- 0.50544 0.92799 0.93807 Eigenvectors required to have negative eigenvalues: R7 R10 D10 D12 D30 1 -0.47262 -0.45933 0.17874 -0.17514 -0.17179 D65 D5 D72 D49 D74 1 0.16951 0.16703 -0.15635 -0.15600 -0.15466 RFO step: Lambda0=2.435072608D-04 Lambda=-8.12349328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01694873 RMS(Int)= 0.00028335 Iteration 2 RMS(Cart)= 0.00026856 RMS(Int)= 0.00015581 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80441 -0.00073 0.00000 -0.00715 -0.00708 2.79733 R2 2.64038 0.00030 0.00000 0.00414 0.00411 2.64449 R3 2.27197 -0.00050 0.00000 -0.00037 -0.00037 2.27160 R4 4.76280 0.00047 0.00000 0.00667 0.00671 4.76951 R5 2.64150 0.00168 0.00000 0.00101 0.00096 2.64246 R6 2.04385 -0.00021 0.00000 -0.00233 -0.00238 2.04147 R7 4.22092 -0.00163 0.00000 0.09488 0.09459 4.31551 R8 2.80235 -0.00358 0.00000 -0.01036 -0.01039 2.79196 R9 2.04331 -0.00076 0.00000 -0.00217 -0.00218 2.04113 R10 4.36767 -0.00172 0.00000 -0.01955 -0.01969 4.34798 R11 2.65013 0.00020 0.00000 -0.00293 -0.00301 2.64712 R12 2.27202 -0.00083 0.00000 -0.00031 -0.00031 2.27170 R13 4.70148 0.00078 0.00000 0.06073 0.06087 4.76235 R14 5.39543 -0.00054 0.00000 -0.03601 -0.03581 5.35962 R15 5.38306 -0.00081 0.00000 -0.03328 -0.03324 5.34982 R16 2.63572 0.00127 0.00000 -0.00576 -0.00574 2.62998 R17 2.05496 0.00006 0.00000 0.00006 0.00006 2.05501 R18 2.86404 0.00040 0.00000 -0.00128 -0.00136 2.86268 R19 2.67149 -0.00859 0.00000 -0.01907 -0.01885 2.65264 R20 2.05529 -0.00012 0.00000 0.00012 0.00012 2.05541 R21 2.63241 0.00079 0.00000 -0.00379 -0.00371 2.62869 R22 2.05539 0.00002 0.00000 0.00009 0.00009 2.05548 R23 2.05448 0.00008 0.00000 0.00056 0.00056 2.05505 R24 2.85928 0.00053 0.00000 0.00283 0.00275 2.86202 R25 2.07558 -0.00031 0.00000 -0.00081 -0.00081 2.07478 R26 2.06977 -0.00088 0.00000 -0.00394 -0.00390 2.06587 R27 2.94629 -0.00182 0.00000 -0.00102 -0.00112 2.94517 R28 2.06730 -0.00017 0.00000 -0.00129 -0.00128 2.06602 R29 2.07423 -0.00006 0.00000 0.00047 0.00047 2.07470 A1 1.88971 -0.00112 0.00000 -0.00342 -0.00331 1.88640 A2 2.27058 0.00084 0.00000 0.00522 0.00517 2.27575 A3 2.12272 0.00028 0.00000 -0.00185 -0.00190 2.12082 A4 1.86799 0.00002 0.00000 0.00289 0.00269 1.87068 A5 2.07089 -0.00011 0.00000 0.00831 0.00768 2.07857 A6 1.73974 0.00028 0.00000 -0.00540 -0.00538 1.73437 A7 2.18509 0.00026 0.00000 0.02102 0.02017 2.20527 A8 1.89132 -0.00080 0.00000 -0.02047 -0.02046 1.87086 A9 1.61926 0.00023 0.00000 -0.02705 -0.02673 1.59254 A10 1.87541 0.00041 0.00000 -0.00136 -0.00126 1.87415 A11 2.20205 0.00005 0.00000 0.00513 0.00486 2.20691 A12 1.84787 -0.00050 0.00000 0.01444 0.01434 1.86220 A13 2.09509 -0.00055 0.00000 -0.01376 -0.01375 2.08134 A14 1.72356 0.00025 0.00000 0.00526 0.00516 1.72873 A15 1.59176 0.00037 0.00000 -0.00023 -0.00023 1.59153 A16 1.88394 -0.00007 0.00000 0.00202 0.00196 1.88590 A17 2.27912 0.00034 0.00000 -0.00151 -0.00149 2.27763 A18 2.12002 -0.00027 0.00000 -0.00060 -0.00059 2.11944 A19 1.89999 0.00075 0.00000 -0.00085 -0.00091 1.89907 A20 1.68916 -0.00030 0.00000 -0.02787 -0.02776 1.66141 A21 1.71651 -0.00038 0.00000 -0.00056 -0.00053 1.71598 A22 1.74644 0.00044 0.00000 -0.01561 -0.01548 1.73096 A23 2.08626 0.00045 0.00000 0.00203 0.00173 2.08799 A24 2.06360 0.00003 0.00000 0.01734 0.01681 2.08041 A25 2.02401 -0.00035 0.00000 0.00230 0.00203 2.02604 A26 2.06122 0.00098 0.00000 0.00805 0.00790 2.06911 A27 2.10345 -0.00021 0.00000 -0.00539 -0.00534 2.09811 A28 2.09053 -0.00071 0.00000 -0.00262 -0.00251 2.08802 A29 2.06885 0.00030 0.00000 0.00111 0.00092 2.06977 A30 2.08801 -0.00043 0.00000 0.00021 0.00029 2.08830 A31 2.09693 0.00023 0.00000 0.00086 0.00094 2.09787 A32 1.66440 -0.00021 0.00000 -0.01141 -0.01146 1.65294 A33 1.71824 -0.00028 0.00000 -0.00073 -0.00079 1.71745 A34 1.71530 0.00033 0.00000 0.00930 0.00940 1.72469 A35 2.09135 0.00006 0.00000 -0.00341 -0.00330 2.08805 A36 2.07740 0.00060 0.00000 0.00838 0.00825 2.08565 A37 2.03014 -0.00058 0.00000 -0.00357 -0.00355 2.02658 A38 1.86549 0.00011 0.00000 -0.00761 -0.00760 1.85789 A39 1.92458 0.00065 0.00000 0.00984 0.00990 1.93447 A40 1.96984 -0.00074 0.00000 -0.00049 -0.00073 1.96911 A41 1.83627 0.00008 0.00000 0.00334 0.00337 1.83964 A42 1.91096 -0.00031 0.00000 -0.00536 -0.00533 1.90563 A43 1.94989 0.00025 0.00000 -0.00003 0.00002 1.94990 A44 1.96928 -0.00047 0.00000 0.00083 0.00052 1.96980 A45 1.92985 0.00040 0.00000 0.00384 0.00386 1.93371 A46 1.85838 0.00019 0.00000 -0.00187 -0.00173 1.85664 A47 1.94702 0.00029 0.00000 0.00289 0.00298 1.95000 A48 1.91240 -0.00056 0.00000 -0.00696 -0.00687 1.90553 A49 1.84018 0.00016 0.00000 0.00081 0.00078 1.84096 D1 -0.08000 0.00006 0.00000 0.00662 0.00663 -0.07338 D2 -2.67498 -0.00030 0.00000 -0.04960 -0.04945 -2.72444 D3 1.88763 -0.00070 0.00000 -0.01701 -0.01700 1.87063 D4 3.08220 0.00031 0.00000 0.00902 0.00898 3.09118 D5 0.48722 -0.00004 0.00000 -0.04720 -0.04710 0.44012 D6 -1.23335 -0.00044 0.00000 -0.01460 -0.01465 -1.24800 D7 0.11883 0.00002 0.00000 0.00260 0.00257 0.12140 D8 -3.04128 -0.00020 0.00000 0.00054 0.00056 -3.04071 D9 0.01175 -0.00005 0.00000 -0.01259 -0.01260 -0.00085 D10 -2.63463 0.00028 0.00000 0.01251 0.01242 -2.62221 D11 1.84066 0.00018 0.00000 -0.00146 -0.00153 1.83913 D12 2.56115 0.00017 0.00000 0.04265 0.04310 2.60424 D13 -0.08524 0.00051 0.00000 0.06774 0.06813 -0.01711 D14 -1.89314 0.00041 0.00000 0.05378 0.05417 -1.83896 D15 -1.85010 -0.00004 0.00000 0.00085 0.00080 -1.84929 D16 1.78671 0.00029 0.00000 0.02595 0.02583 1.81254 D17 -0.02119 0.00019 0.00000 0.01198 0.01188 -0.00931 D18 -2.94279 0.00058 0.00000 -0.00679 -0.00687 -2.94966 D19 1.22371 0.00027 0.00000 -0.00197 -0.00204 1.22167 D20 -0.84263 0.00063 0.00000 -0.00013 -0.00002 -0.84265 D21 -0.99338 0.00047 0.00000 -0.01238 -0.01242 -1.00580 D22 -3.11006 0.00016 0.00000 -0.00756 -0.00759 -3.11765 D23 1.10678 0.00053 0.00000 -0.00571 -0.00557 1.10121 D24 1.25144 0.00060 0.00000 -0.00843 -0.00829 1.24315 D25 -0.86525 0.00029 0.00000 -0.00361 -0.00346 -0.86871 D26 -2.93159 0.00066 0.00000 -0.00177 -0.00144 -2.93303 D27 0.05990 0.00007 0.00000 0.01482 0.01481 0.07471 D28 -3.09664 -0.00019 0.00000 0.00714 0.00706 -3.08958 D29 2.74237 -0.00005 0.00000 -0.00235 -0.00215 2.74022 D30 -0.41417 -0.00032 0.00000 -0.01003 -0.00990 -0.42407 D31 -1.85624 0.00041 0.00000 -0.00251 -0.00242 -1.85867 D32 1.27040 0.00015 0.00000 -0.01019 -0.01017 1.26022 D33 1.02593 -0.00028 0.00000 -0.00281 -0.00313 1.02279 D34 -3.14082 -0.00033 0.00000 -0.00910 -0.00927 3.13310 D35 -1.07557 -0.00092 0.00000 -0.01069 -0.01083 -1.08640 D36 2.96422 0.00011 0.00000 0.00160 0.00148 2.96569 D37 -1.20253 0.00006 0.00000 -0.00469 -0.00466 -1.20719 D38 0.86272 -0.00052 0.00000 -0.00628 -0.00622 0.85650 D39 -1.21317 -0.00035 0.00000 -0.01185 -0.01198 -1.22516 D40 0.90327 -0.00040 0.00000 -0.01814 -0.01812 0.88515 D41 2.96852 -0.00099 0.00000 -0.01973 -0.01968 2.94884 D42 -0.11123 -0.00012 0.00000 -0.01069 -0.01068 -0.12191 D43 3.04367 0.00010 0.00000 -0.00384 -0.00376 3.03991 D44 1.18043 0.00063 0.00000 0.00139 0.00135 1.18178 D45 -1.70868 0.00047 0.00000 0.00156 0.00146 -1.70722 D46 2.98888 0.00012 0.00000 -0.01579 -0.01572 2.97317 D47 0.09978 -0.00004 0.00000 -0.01563 -0.01561 0.08417 D48 -0.65713 0.00029 0.00000 0.03135 0.03168 -0.62544 D49 2.73695 0.00013 0.00000 0.03151 0.03179 2.76875 D50 -1.14808 -0.00076 0.00000 -0.02008 -0.01993 -1.16800 D51 1.04613 -0.00041 0.00000 -0.01258 -0.01250 1.03363 D52 3.03659 0.00008 0.00000 -0.01075 -0.01062 3.02596 D53 0.65627 -0.00084 0.00000 -0.05677 -0.05693 0.59934 D54 2.85048 -0.00050 0.00000 -0.04927 -0.04951 2.80098 D55 -1.44225 -0.00001 0.00000 -0.04744 -0.04763 -1.48988 D56 -2.97203 -0.00045 0.00000 -0.01157 -0.01146 -2.98348 D57 -0.77782 -0.00011 0.00000 -0.00407 -0.00403 -0.78185 D58 1.21264 0.00038 0.00000 -0.00224 -0.00215 1.21049 D59 -0.00516 0.00022 0.00000 0.00655 0.00664 0.00148 D60 -2.88915 -0.00026 0.00000 -0.00291 -0.00291 -2.89206 D61 2.88588 0.00045 0.00000 0.00596 0.00610 2.89197 D62 0.00189 -0.00003 0.00000 -0.00350 -0.00345 -0.00157 D63 -1.15177 -0.00080 0.00000 -0.02776 -0.02785 -1.17962 D64 -2.94839 -0.00036 0.00000 -0.01917 -0.01927 -2.96765 D65 0.63828 -0.00041 0.00000 -0.02182 -0.02190 0.61638 D66 1.73086 -0.00042 0.00000 -0.01835 -0.01834 1.71252 D67 -0.06575 0.00003 0.00000 -0.00976 -0.00976 -0.07551 D68 -2.76227 -0.00002 0.00000 -0.01241 -0.01240 -2.77467 D69 -2.99329 -0.00001 0.00000 -0.02113 -0.02111 -3.01441 D70 -1.00618 0.00047 0.00000 -0.01642 -0.01639 -1.02257 D71 1.18810 0.00075 0.00000 -0.00911 -0.00909 1.17902 D72 1.52919 -0.00011 0.00000 -0.01541 -0.01542 1.51378 D73 -2.76689 0.00037 0.00000 -0.01070 -0.01069 -2.77758 D74 -0.57260 0.00065 0.00000 -0.00339 -0.00339 -0.57599 D75 -1.18260 -0.00030 0.00000 -0.01787 -0.01789 -1.20049 D76 0.80451 0.00017 0.00000 -0.01316 -0.01316 0.79134 D77 2.99879 0.00046 0.00000 -0.00585 -0.00586 2.99293 D78 -0.05395 -0.00002 0.00000 0.03944 0.03935 -0.01460 D79 -2.23887 -0.00042 0.00000 0.03137 0.03139 -2.20748 D80 2.01329 -0.00045 0.00000 0.03295 0.03292 2.04621 D81 -2.12952 0.00052 0.00000 0.05297 0.05291 -2.07661 D82 1.96875 0.00013 0.00000 0.04490 0.04495 2.01369 D83 -0.06227 0.00010 0.00000 0.04647 0.04647 -0.01580 D84 2.12663 0.00047 0.00000 0.05219 0.05206 2.17869 D85 -0.05829 0.00008 0.00000 0.04412 0.04410 -0.01419 D86 -2.08931 0.00004 0.00000 0.04570 0.04562 -2.04369 Item Value Threshold Converged? Maximum Force 0.008591 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.084311 0.001800 NO RMS Displacement 0.016956 0.001200 NO Predicted change in Energy=-3.079699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010373 -0.358888 -0.028342 2 6 0 0.002068 -0.229733 1.446244 3 6 0 1.335273 -0.322168 1.857767 4 6 0 2.159218 -0.510119 0.645900 5 1 0 -0.864943 -0.544770 2.008461 6 1 0 1.690013 -0.707887 2.802243 7 8 0 1.315876 -0.427677 -0.469541 8 8 0 -0.931497 -0.384656 -0.800265 9 8 0 3.342698 -0.683436 0.525640 10 6 0 -0.611523 1.962039 1.632767 11 6 0 -0.319148 2.059605 2.989935 12 6 0 1.022510 1.978747 3.394700 13 6 0 2.001990 1.806432 2.422108 14 1 0 -1.645717 1.863796 1.311245 15 1 0 -1.110856 1.959317 3.728976 16 1 0 1.259220 1.817964 4.444096 17 1 0 3.022597 1.579269 2.721070 18 6 0 1.834997 2.468145 1.070068 19 1 0 2.250974 3.479723 1.165515 20 1 0 2.450199 1.971224 0.315282 21 6 0 0.344525 2.567136 0.625470 22 1 0 0.188439 2.134382 -0.366322 23 1 0 0.065871 3.624839 0.530813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480284 0.000000 3 C 2.317222 1.398331 0.000000 4 C 2.276972 2.317858 1.477441 0.000000 5 H 2.216621 1.080299 2.216576 3.317126 0.000000 6 H 3.320441 2.217324 1.080118 2.215645 2.680392 7 O 1.399402 2.331418 2.329779 1.400796 3.303056 8 O 1.202081 2.437693 3.493892 3.414623 2.814073 9 O 3.413988 3.494734 2.436151 1.202134 4.463433 10 C 2.916739 2.283670 3.009691 3.842197 2.547442 11 C 3.880006 2.779789 3.113159 4.270864 2.836187 12 C 4.271838 3.116915 2.784635 3.878461 3.442714 13 C 3.839651 3.016283 2.300854 2.923362 3.730759 14 H 3.067436 2.667636 3.736766 4.533838 2.626196 15 H 4.550009 3.352821 3.832773 5.128047 3.048131 16 H 5.133542 3.841954 3.357834 4.544917 4.003362 17 H 4.529308 3.744498 2.684739 3.068762 4.486906 18 C 3.550213 3.283243 2.942115 3.025739 4.153062 19 H 4.612366 4.347005 3.971410 4.024582 5.159074 20 H 3.406158 3.480895 2.980262 2.520127 4.493022 21 C 3.019112 2.934862 3.293662 3.572538 3.613784 22 H 2.523916 2.984823 3.506627 3.449920 3.731899 23 H 4.023500 3.962299 4.353281 4.636079 4.520565 6 7 8 9 10 6 H 0.000000 7 O 3.305006 0.000000 8 O 4.467086 2.271985 0.000000 9 O 2.813341 2.272400 4.485090 0.000000 10 C 3.713926 3.720929 3.395439 4.884683 0.000000 11 C 3.425051 4.563754 4.551373 5.196743 1.391728 12 C 2.831001 4.561721 5.196301 4.549944 2.403071 13 C 2.561959 3.718015 4.877489 3.404928 2.734542 14 H 4.468078 4.146454 3.166089 5.655956 1.087467 15 H 3.977145 5.405028 5.102981 6.089307 2.154863 16 H 3.043220 5.402772 6.095416 5.094328 3.379942 17 H 2.648292 4.137721 5.647271 3.168945 3.812840 18 C 3.620585 3.320492 4.392050 3.535820 2.560905 19 H 4.530964 4.337695 5.378275 4.351229 3.273466 20 H 3.733696 2.767194 4.269716 2.808562 3.333165 21 C 4.156255 3.333388 3.517673 4.423259 1.514865 22 H 4.513648 2.801057 2.790720 4.322619 2.160092 23 H 5.154586 4.357306 4.340802 5.412841 2.106673 11 12 13 14 15 11 C 0.000000 12 C 1.403716 0.000000 13 C 2.402957 1.391045 0.000000 14 H 2.148517 3.387245 3.813538 0.000000 15 H 1.087677 2.159484 3.379510 2.478029 0.000000 16 H 2.159681 1.087711 2.154130 4.272647 2.479645 17 H 3.386779 2.147954 1.087484 4.884846 4.271504 18 C 2.914298 2.510689 1.514518 3.541013 4.000844 19 H 3.456988 2.954880 2.107349 4.220978 4.492757 20 H 3.851085 3.394284 2.160269 4.216634 4.933008 21 C 2.507736 2.911099 2.560033 2.219467 3.481283 22 H 3.395246 3.855539 3.342433 2.500315 4.300033 23 H 2.940320 3.438986 3.260699 2.576797 3.793007 16 17 18 19 20 16 H 0.000000 17 H 2.476952 0.000000 18 C 3.484010 2.219528 0.000000 19 H 3.807113 2.574272 1.097924 0.000000 20 H 4.299886 2.503814 1.093209 1.743031 0.000000 21 C 3.997478 3.541115 1.558517 2.181517 2.210247 22 H 4.938301 4.227599 2.210377 2.900089 2.367860 23 H 4.472434 4.209966 2.181408 2.280040 2.909625 21 22 23 21 C 0.000000 22 H 1.093293 0.000000 23 H 1.097882 1.743943 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 1.479980 1.141188 -0.194896 2 6 0 0.410239 0.696312 -1.116296 3 6 0 0.418405 -0.701994 -1.114273 4 6 0 1.490844 -1.135757 -0.195275 5 1 0 0.129426 1.333836 -1.941978 6 1 0 0.131408 -1.346537 -1.932107 7 8 0 2.034855 0.006094 0.406771 8 8 0 1.863054 2.247533 0.077601 9 8 0 1.886656 -2.237495 0.077914 10 6 0 -1.414981 1.362406 0.083720 11 6 0 -2.339017 0.684138 -0.705596 12 6 0 -2.333489 -0.719467 -0.688872 13 6 0 -1.406183 -1.371920 0.116991 14 1 0 -1.295465 2.437111 -0.031643 15 1 0 -2.882076 1.210554 -1.487270 16 1 0 -2.873459 -1.268888 -1.456782 17 1 0 -1.274861 -2.447381 0.023398 18 6 0 -1.020960 -0.766873 1.450890 19 1 0 -1.757722 -1.127951 2.180439 20 1 0 -0.058797 -1.158035 1.791974 21 6 0 -1.037160 0.791479 1.435056 22 1 0 -0.088251 1.209618 1.781495 23 1 0 -1.792797 1.151551 2.145483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963015 0.8582189 0.6608478 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2763295515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679297679 A.U. after 12 cycles Convg = 0.7581D-08 -V/T = 2.0092 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 0.000077591 0.000053847 0.000030736 2 6 0.000373442 -0.000259252 0.000071091 3 6 -0.000683758 0.000010228 0.000500285 4 6 0.000238430 0.000102429 -0.000532917 5 1 0.000040132 0.000263093 0.000159761 6 1 -0.000046543 0.000174971 0.000101985 7 8 -0.000030268 -0.000053770 -0.000068441 8 8 -0.000145247 -0.000108937 -0.000067933 9 8 0.000140339 -0.000096342 0.000011563 10 6 0.000052878 0.000104412 0.000007273 11 6 0.000087725 -0.000311959 -0.000072671 12 6 -0.000168780 0.000067969 -0.000205838 13 6 0.000188647 -0.000214136 -0.000074810 14 1 0.000001106 0.000013752 0.000008651 15 1 -0.000024169 -0.000035132 -0.000005593 16 1 0.000033029 -0.000064707 -0.000048480 17 1 -0.000006418 -0.000024824 -0.000016008 18 6 -0.000316425 0.000186777 0.000329356 19 1 0.000029198 0.000013777 -0.000008356 20 1 0.000122365 -0.000018123 -0.000087552 21 6 -0.000016278 0.000170200 0.000161462 22 1 0.000071424 0.000023152 -0.000101575 23 1 -0.000018421 0.000002572 -0.000091990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683758 RMS 0.000176537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000617044 RMS 0.000076005 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 13 14 15 16 17 18 19 21 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 --- -0.02019 0.00082 0.00542 0.01100 0.01357 Eigenvalues --- 0.01451 0.01690 0.01783 0.01804 0.01949 Eigenvalues --- 0.02129 0.02717 0.02939 0.03284 0.03533 Eigenvalues --- 0.03625 0.03728 0.03964 0.04177 0.04442 Eigenvalues --- 0.04912 0.05065 0.05637 0.06178 0.07369 Eigenvalues --- 0.08146 0.08679 0.08917 0.09972 0.10467 Eigenvalues --- 0.11369 0.11399 0.11730 0.12033 0.13156 Eigenvalues --- 0.14494 0.17552 0.18960 0.19127 0.21937 Eigenvalues --- 0.22970 0.23864 0.24969 0.25693 0.28724 Eigenvalues --- 0.29082 0.30183 0.31872 0.32007 0.32710 Eigenvalues --- 0.34382 0.35674 0.35731 0.35762 0.35842 Eigenvalues --- 0.36660 0.37037 0.37583 0.43617 0.48277 Eigenvalues --- 0.50671 0.92802 0.93788 Eigenvectors required to have negative eigenvalues: R7 R10 D12 D5 D49 1 -0.50318 -0.45836 -0.18495 0.18086 -0.16013 D48 D2 D10 D65 D68 1 -0.15741 0.15323 0.15139 0.15034 0.14955 RFO step: Lambda0=3.671972900D-07 Lambda=-6.62854057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01848654 RMS(Int)= 0.00023957 Iteration 2 RMS(Cart)= 0.00028677 RMS(Int)= 0.00007460 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79733 0.00011 0.00000 -0.00522 -0.00521 2.79212 R2 2.64449 0.00004 0.00000 0.00546 0.00545 2.64994 R3 2.27160 0.00016 0.00000 0.00045 0.00045 2.27205 R4 4.76951 0.00017 0.00000 0.00153 0.00161 4.77112 R5 2.64246 -0.00031 0.00000 -0.00151 -0.00155 2.64091 R6 2.04147 0.00002 0.00000 -0.00016 -0.00017 2.04129 R7 4.31551 0.00006 0.00000 0.04991 0.04980 4.36531 R8 2.79196 0.00062 0.00000 0.01485 0.01486 2.80682 R9 2.04113 0.00005 0.00000 0.00056 0.00053 2.04166 R10 4.34798 -0.00003 0.00000 -0.06794 -0.06814 4.27984 R11 2.64712 0.00003 0.00000 -0.00414 -0.00416 2.64296 R12 2.27170 0.00015 0.00000 0.00013 0.00013 2.27183 R13 4.76235 0.00005 0.00000 0.07286 0.07290 4.83525 R14 5.35962 -0.00020 0.00000 -0.01756 -0.01751 5.34211 R15 5.34982 -0.00016 0.00000 -0.04070 -0.04055 5.30927 R16 2.62998 -0.00010 0.00000 -0.00190 -0.00185 2.62813 R17 2.05501 -0.00001 0.00000 -0.00013 -0.00013 2.05488 R18 2.86268 -0.00002 0.00000 -0.00243 -0.00248 2.86020 R19 2.65264 -0.00016 0.00000 0.00003 0.00014 2.65278 R20 2.05541 0.00002 0.00000 0.00015 0.00015 2.05556 R21 2.62869 -0.00007 0.00000 0.00350 0.00347 2.63216 R22 2.05548 -0.00003 0.00000 -0.00005 -0.00005 2.05543 R23 2.05505 -0.00001 0.00000 -0.00020 -0.00020 2.05484 R24 2.86202 -0.00011 0.00000 0.00103 0.00098 2.86300 R25 2.07478 0.00002 0.00000 0.00014 0.00014 2.07491 R26 2.06587 0.00015 0.00000 0.00263 0.00264 2.06851 R27 2.94517 -0.00004 0.00000 -0.00055 -0.00060 2.94457 R28 2.06602 0.00012 0.00000 0.00083 0.00085 2.06688 R29 2.07470 0.00001 0.00000 0.00029 0.00029 2.07499 A1 1.88640 0.00009 0.00000 -0.00027 -0.00026 1.88614 A2 2.27575 -0.00008 0.00000 0.00251 0.00250 2.27825 A3 2.12082 -0.00001 0.00000 -0.00221 -0.00222 2.11860 A4 1.87068 0.00007 0.00000 0.00456 0.00455 1.87523 A5 2.07857 -0.00001 0.00000 0.00587 0.00581 2.08438 A6 1.73437 -0.00005 0.00000 -0.00339 -0.00336 1.73101 A7 2.20527 -0.00004 0.00000 0.00052 0.00037 2.20564 A8 1.87086 0.00002 0.00000 -0.01104 -0.01112 1.85973 A9 1.59254 -0.00001 0.00000 -0.00552 -0.00550 1.58704 A10 1.87415 -0.00004 0.00000 -0.00433 -0.00431 1.86984 A11 2.20691 0.00000 0.00000 -0.00223 -0.00227 2.20465 A12 1.86220 0.00003 0.00000 0.01279 0.01273 1.87493 A13 2.08134 0.00005 0.00000 0.00160 0.00159 2.08293 A14 1.72873 -0.00002 0.00000 0.00325 0.00326 1.73199 A15 1.59153 -0.00002 0.00000 -0.00546 -0.00544 1.58609 A16 1.88590 -0.00007 0.00000 -0.00120 -0.00121 1.88469 A17 2.27763 0.00000 0.00000 -0.00312 -0.00312 2.27450 A18 2.11944 0.00006 0.00000 0.00442 0.00442 2.12385 A19 1.89907 -0.00005 0.00000 0.00059 0.00058 1.89965 A20 1.66141 -0.00007 0.00000 -0.01540 -0.01531 1.64609 A21 1.71598 0.00000 0.00000 0.00165 0.00167 1.71764 A22 1.73096 0.00006 0.00000 -0.00696 -0.00700 1.72396 A23 2.08799 -0.00001 0.00000 0.00154 0.00150 2.08949 A24 2.08041 0.00001 0.00000 0.00662 0.00641 2.08682 A25 2.02604 0.00001 0.00000 0.00113 0.00113 2.02717 A26 2.06911 0.00000 0.00000 -0.00024 -0.00025 2.06886 A27 2.09811 -0.00002 0.00000 -0.00127 -0.00125 2.09686 A28 2.08802 0.00002 0.00000 0.00088 0.00089 2.08891 A29 2.06977 0.00005 0.00000 -0.00013 -0.00021 2.06957 A30 2.08830 0.00002 0.00000 -0.00070 -0.00067 2.08763 A31 2.09787 -0.00009 0.00000 -0.00161 -0.00161 2.09626 A32 1.65294 -0.00006 0.00000 0.00811 0.00821 1.66115 A33 1.71745 0.00000 0.00000 -0.00512 -0.00513 1.71232 A34 1.72469 0.00008 0.00000 0.02511 0.02516 1.74985 A35 2.08805 0.00005 0.00000 0.00013 0.00007 2.08811 A36 2.08565 -0.00008 0.00000 -0.01369 -0.01397 2.07168 A37 2.02658 0.00003 0.00000 0.00145 0.00135 2.02793 A38 1.85789 0.00001 0.00000 -0.00340 -0.00328 1.85461 A39 1.93447 -0.00007 0.00000 0.00385 0.00394 1.93841 A40 1.96911 0.00006 0.00000 0.00211 0.00178 1.97089 A41 1.83964 0.00000 0.00000 -0.00063 -0.00067 1.83897 A42 1.90563 0.00001 0.00000 -0.00060 -0.00049 1.90514 A43 1.94990 -0.00002 0.00000 -0.00171 -0.00163 1.94828 A44 1.96980 -0.00007 0.00000 -0.00134 -0.00164 1.96816 A45 1.93371 0.00004 0.00000 -0.00098 -0.00091 1.93280 A46 1.85664 0.00004 0.00000 0.00432 0.00441 1.86105 A47 1.95000 -0.00003 0.00000 0.00022 0.00030 1.95030 A48 1.90553 0.00004 0.00000 0.00128 0.00137 1.90689 A49 1.84096 -0.00001 0.00000 -0.00335 -0.00338 1.83758 D1 -0.07338 0.00001 0.00000 -0.00122 -0.00118 -0.07456 D2 -2.72444 -0.00001 0.00000 -0.02028 -0.02034 -2.74478 D3 1.87063 0.00003 0.00000 -0.01323 -0.01328 1.85735 D4 3.09118 -0.00005 0.00000 -0.00281 -0.00275 3.08843 D5 0.44012 -0.00008 0.00000 -0.02186 -0.02191 0.41821 D6 -1.24800 -0.00003 0.00000 -0.01481 -0.01485 -1.26285 D7 0.12140 -0.00002 0.00000 0.00417 0.00413 0.12553 D8 -3.04071 0.00003 0.00000 0.00565 0.00560 -3.03511 D9 -0.00085 0.00000 0.00000 -0.00170 -0.00171 -0.00256 D10 -2.62221 -0.00002 0.00000 0.00774 0.00764 -2.61456 D11 1.83913 -0.00002 0.00000 0.00544 0.00540 1.84453 D12 2.60424 0.00004 0.00000 0.02123 0.02128 2.62553 D13 -0.01711 0.00002 0.00000 0.03067 0.03063 0.01352 D14 -1.83896 0.00002 0.00000 0.02837 0.02839 -1.81057 D15 -1.84929 0.00002 0.00000 0.00477 0.00478 -1.84451 D16 1.81254 0.00000 0.00000 0.01421 0.01413 1.82667 D17 -0.00931 0.00000 0.00000 0.01190 0.01189 0.00258 D18 -2.94966 -0.00007 0.00000 -0.01314 -0.01315 -2.96281 D19 1.22167 -0.00004 0.00000 -0.01158 -0.01161 1.21007 D20 -0.84265 -0.00006 0.00000 -0.01144 -0.01145 -0.85410 D21 -1.00580 -0.00001 0.00000 -0.01282 -0.01279 -1.01859 D22 -3.11765 0.00002 0.00000 -0.01126 -0.01125 -3.12890 D23 1.10121 0.00000 0.00000 -0.01111 -0.01110 1.09011 D24 1.24315 -0.00005 0.00000 -0.01761 -0.01759 1.22556 D25 -0.86871 -0.00002 0.00000 -0.01605 -0.01605 -0.88475 D26 -2.93303 -0.00005 0.00000 -0.01590 -0.01589 -2.94892 D27 0.07471 -0.00002 0.00000 0.00430 0.00430 0.07901 D28 -3.08958 0.00004 0.00000 0.00927 0.00924 -3.08034 D29 2.74022 -0.00001 0.00000 -0.00550 -0.00547 2.73475 D30 -0.42407 0.00005 0.00000 -0.00054 -0.00052 -0.42460 D31 -1.85867 -0.00003 0.00000 -0.00963 -0.00957 -1.86823 D32 1.26022 0.00003 0.00000 -0.00467 -0.00462 1.25560 D33 1.02279 -0.00002 0.00000 -0.00974 -0.00973 1.01306 D34 3.13310 0.00001 0.00000 -0.00875 -0.00881 3.12429 D35 -1.08640 0.00006 0.00000 -0.00224 -0.00234 -1.08874 D36 2.96569 -0.00007 0.00000 -0.00949 -0.00942 2.95627 D37 -1.20719 -0.00003 0.00000 -0.00850 -0.00850 -1.21569 D38 0.85650 0.00002 0.00000 -0.00200 -0.00203 0.85447 D39 -1.22516 -0.00003 0.00000 -0.00856 -0.00849 -1.23365 D40 0.88515 0.00001 0.00000 -0.00757 -0.00757 0.87758 D41 2.94884 0.00006 0.00000 -0.00107 -0.00110 2.94773 D42 -0.12191 0.00004 0.00000 -0.00504 -0.00501 -0.12692 D43 3.03991 -0.00002 0.00000 -0.00936 -0.00933 3.03058 D44 1.18178 0.00002 0.00000 -0.00630 -0.00632 1.17546 D45 -1.70722 0.00003 0.00000 -0.00367 -0.00374 -1.71096 D46 2.97317 -0.00003 0.00000 -0.01332 -0.01327 2.95990 D47 0.08417 -0.00002 0.00000 -0.01069 -0.01069 0.07348 D48 -0.62544 -0.00001 0.00000 0.00950 0.00962 -0.61582 D49 2.76875 0.00000 0.00000 0.01214 0.01220 2.78095 D50 -1.16800 0.00004 0.00000 -0.01286 -0.01282 -1.18083 D51 1.03363 -0.00003 0.00000 -0.01440 -0.01442 1.01922 D52 3.02596 0.00000 0.00000 -0.01647 -0.01644 3.00953 D53 0.59934 0.00000 0.00000 -0.03337 -0.03338 0.56596 D54 2.80098 -0.00007 0.00000 -0.03491 -0.03497 2.76601 D55 -1.48988 -0.00004 0.00000 -0.03698 -0.03699 -1.52687 D56 -2.98348 0.00001 0.00000 -0.01129 -0.01125 -2.99473 D57 -0.78185 -0.00006 0.00000 -0.01283 -0.01284 -0.79469 D58 1.21049 -0.00003 0.00000 -0.01490 -0.01486 1.19562 D59 0.00148 -0.00004 0.00000 -0.00640 -0.00644 -0.00496 D60 -2.89206 0.00003 0.00000 0.00476 0.00468 -2.88738 D61 2.89197 -0.00006 0.00000 -0.00933 -0.00933 2.88265 D62 -0.00157 0.00001 0.00000 0.00182 0.00180 0.00023 D63 -1.17962 0.00001 0.00000 -0.00907 -0.00906 -1.18868 D64 -2.96765 0.00004 0.00000 -0.00798 -0.00801 -2.97567 D65 0.61638 0.00005 0.00000 0.02221 0.02202 0.63839 D66 1.71252 -0.00004 0.00000 -0.02015 -0.02010 1.69242 D67 -0.07551 -0.00002 0.00000 -0.01906 -0.01906 -0.09457 D68 -2.77467 -0.00001 0.00000 0.01113 0.01097 -2.76369 D69 -3.01441 -0.00002 0.00000 -0.02596 -0.02612 -3.04053 D70 -1.02257 -0.00005 0.00000 -0.02667 -0.02678 -1.04935 D71 1.17902 -0.00008 0.00000 -0.02423 -0.02440 1.15462 D72 1.51378 0.00002 0.00000 -0.04709 -0.04698 1.46680 D73 -2.77758 -0.00001 0.00000 -0.04780 -0.04763 -2.82521 D74 -0.57599 -0.00004 0.00000 -0.04536 -0.04526 -0.62124 D75 -1.20049 0.00003 0.00000 -0.01779 -0.01782 -1.21831 D76 0.79134 -0.00001 0.00000 -0.01849 -0.01848 0.77287 D77 2.99293 -0.00003 0.00000 -0.01606 -0.01610 2.97683 D78 -0.01460 0.00004 0.00000 0.04968 0.04970 0.03510 D79 -2.20748 0.00007 0.00000 0.05190 0.05198 -2.15550 D80 2.04621 0.00007 0.00000 0.05509 0.05510 2.10131 D81 -2.07661 -0.00002 0.00000 0.05302 0.05303 -2.02358 D82 2.01369 0.00001 0.00000 0.05523 0.05531 2.06900 D83 -0.01580 0.00001 0.00000 0.05843 0.05843 0.04263 D84 2.17869 -0.00002 0.00000 0.05516 0.05510 2.23379 D85 -0.01419 0.00001 0.00000 0.05737 0.05738 0.04318 D86 -2.04369 0.00001 0.00000 0.06056 0.06050 -1.98319 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.091221 0.001800 NO RMS Displacement 0.018501 0.001200 NO Predicted change in Energy=-3.566255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020881 -0.375186 -0.016475 2 6 0 0.004413 -0.237473 1.454404 3 6 0 1.339899 -0.312417 1.859250 4 6 0 2.158447 -0.502069 0.634450 5 1 0 -0.857639 -0.540160 2.030678 6 1 0 1.702063 -0.694879 2.802552 7 8 0 1.304552 -0.430873 -0.470929 8 8 0 -0.947464 -0.418167 -0.781434 9 8 0 3.341826 -0.672362 0.508354 10 6 0 -0.612250 1.981987 1.627389 11 6 0 -0.320435 2.066176 2.984570 12 6 0 1.019907 1.966583 3.389769 13 6 0 1.998419 1.781821 2.415864 14 1 0 -1.645713 1.885715 1.303168 15 1 0 -1.114676 1.967245 3.721188 16 1 0 1.252992 1.790998 4.437578 17 1 0 3.017346 1.547822 2.714894 18 6 0 1.836822 2.479311 1.080675 19 1 0 2.234454 3.494085 1.213788 20 1 0 2.470051 2.017604 0.316467 21 6 0 0.351438 2.568716 0.618484 22 1 0 0.205395 2.115020 -0.365949 23 1 0 0.073447 3.623789 0.495094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477528 0.000000 3 C 2.318190 1.397511 0.000000 4 C 2.277998 2.319956 1.485303 0.000000 5 H 2.217705 1.080206 2.215949 3.323805 0.000000 6 H 3.319285 2.215567 1.080397 2.223990 2.678022 7 O 1.402285 2.331239 2.333456 1.398595 3.308331 8 O 1.202317 2.436738 3.495200 3.414447 2.816190 9 O 3.416366 3.496064 2.441760 1.202200 4.468832 10 C 2.933985 2.310022 3.021413 3.851392 2.565947 11 C 3.880238 2.784552 3.111392 4.273617 2.826921 12 C 4.262583 3.103985 2.763824 3.870698 3.414099 13 C 3.827078 2.996333 2.264796 2.900896 3.700950 14 H 3.081105 2.693273 3.748985 4.540961 2.652396 15 H 4.544611 3.354318 3.832572 5.132134 3.034958 16 H 5.114068 3.817455 3.328615 4.532305 3.960079 17 H 4.515435 3.722079 2.646969 3.044340 4.454585 18 C 3.578121 3.298228 2.940554 3.031696 4.156902 19 H 4.644495 4.353792 3.963119 4.038646 5.148154 20 H 3.470019 3.529822 3.014370 2.558703 4.533674 21 C 3.034526 2.948539 3.288994 3.563040 3.622329 22 H 2.524769 2.981326 3.482967 3.415313 3.731467 23 H 4.032666 3.979244 4.354140 4.624862 4.534690 6 7 8 9 10 6 H 0.000000 7 O 3.308080 0.000000 8 O 4.465593 2.273357 0.000000 9 O 2.820049 2.273278 4.486220 0.000000 10 C 3.728628 3.728132 3.416949 4.892087 0.000000 11 C 3.427398 4.562490 4.554987 5.200326 1.390749 12 C 2.809545 4.553439 5.191966 4.545095 2.402115 13 C 2.524163 3.702843 4.872462 3.386200 2.734474 14 H 4.485000 4.149466 3.184492 5.661363 1.087398 15 H 3.983066 5.401619 5.098211 6.095099 2.153287 16 H 3.009079 5.388211 6.079515 5.086273 3.378278 17 H 2.601415 4.122907 5.639959 3.146954 3.813808 18 C 3.613655 3.340653 4.428891 3.539156 2.558159 19 H 4.511656 4.371303 5.423212 4.368431 3.249804 20 H 3.758722 2.823725 4.337946 2.834207 3.349681 21 C 4.152758 3.330583 3.545192 4.411250 1.513550 22 H 4.491653 2.775021 2.814027 4.286152 2.158619 23 H 5.160198 4.346160 4.359953 5.398090 2.108977 11 12 13 14 15 11 C 0.000000 12 C 1.403788 0.000000 13 C 2.404448 1.392879 0.000000 14 H 2.148497 3.386144 3.811638 0.000000 15 H 1.087755 2.160158 3.380771 2.476988 0.000000 16 H 2.159312 1.087687 2.154779 4.270362 2.479945 17 H 3.388539 2.149553 1.087376 4.883775 4.273423 18 C 2.906760 2.502429 1.515036 3.539761 3.993227 19 H 3.420826 2.922889 2.105362 4.201254 4.453646 20 H 3.861081 3.398633 2.164601 4.234440 4.944181 21 C 2.510443 2.913664 2.561704 2.218985 3.483968 22 H 3.391881 3.845891 3.326325 2.503024 4.297570 23 H 2.962903 3.467169 3.284466 2.574761 3.816210 16 17 18 19 20 16 H 0.000000 17 H 2.477846 0.000000 18 C 3.476122 2.220806 0.000000 19 H 3.775791 2.579570 1.097997 0.000000 20 H 4.303038 2.504532 1.094608 1.743757 0.000000 21 C 4.000391 3.541783 1.558198 2.180927 2.209855 22 H 4.927100 4.209557 2.210652 2.917956 2.367244 23 H 4.504845 4.231275 2.182253 2.281072 2.890578 21 22 23 21 C 0.000000 22 H 1.093743 0.000000 23 H 1.098036 1.742178 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 1.484842 1.142677 -0.196485 2 6 0 0.415825 0.700219 -1.115466 3 6 0 0.412138 -0.697283 -1.111834 4 6 0 1.488619 -1.135298 -0.186925 5 1 0 0.122502 1.339486 -1.935311 6 1 0 0.126267 -1.338533 -1.933013 7 8 0 2.033221 0.004863 0.412666 8 8 0 1.876974 2.247102 0.071923 9 8 0 1.881967 -2.239105 0.081724 10 6 0 -1.424304 1.366472 0.111821 11 6 0 -2.337233 0.699262 -0.697854 12 6 0 -2.322299 -0.704395 -0.709926 13 6 0 -1.390176 -1.367654 0.084648 14 1 0 -1.300972 2.442251 0.012209 15 1 0 -2.875489 1.238962 -1.473881 16 1 0 -2.849281 -1.240748 -1.495852 17 1 0 -1.256666 -2.441178 -0.025388 18 6 0 -1.045290 -0.786416 1.440579 19 1 0 -1.816076 -1.146707 2.134609 20 1 0 -0.102385 -1.196430 1.816056 21 6 0 -1.037764 0.771742 1.448876 22 1 0 -0.077061 1.170500 1.786982 23 1 0 -1.774281 1.133561 2.178473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1950101 0.8574535 0.6606753 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0415110556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679250920 A.U. after 12 cycles Convg = 0.4563D-08 -V/T = 2.0092 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 -0.000226179 -0.000014141 -0.000132281 2 6 -0.000543801 -0.000059904 -0.000171238 3 6 0.001757717 0.000861867 -0.001547512 4 6 -0.000911769 -0.000288430 0.001810967 5 1 -0.000011081 0.000118273 -0.000197269 6 1 0.000008364 -0.000587600 -0.000501072 7 8 0.000158670 -0.000099907 0.000255708 8 8 0.000308361 0.000085229 0.000124502 9 8 -0.000601190 0.000374018 -0.000065552 10 6 -0.000169343 -0.000334444 -0.000136472 11 6 0.000712376 -0.000065494 0.000141607 12 6 -0.000242074 -0.000540499 0.000427250 13 6 -0.000681077 0.000801715 0.000188943 14 1 -0.000057160 0.000015347 0.000048731 15 1 0.000101130 0.000165634 0.000042831 16 1 -0.000090956 0.000098962 0.000116398 17 1 0.000045204 0.000128104 -0.000033448 18 6 0.000901573 -0.000051495 -0.000957030 19 1 -0.000011526 -0.000076153 -0.000000356 20 1 -0.000496009 -0.000227698 0.000542731 21 6 -0.000017892 -0.000304897 -0.000245828 22 1 0.000052229 0.000012488 0.000084741 23 1 0.000014431 -0.000010974 0.000203649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810967 RMS 0.000499140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002125134 RMS 0.000226616 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 14 15 16 17 18 19 20 21 22 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 --- -0.02179 0.00181 0.00635 0.01083 0.01373 Eigenvalues --- 0.01474 0.01686 0.01780 0.01807 0.01953 Eigenvalues --- 0.02153 0.02735 0.02943 0.03297 0.03531 Eigenvalues --- 0.03632 0.03745 0.03973 0.04177 0.04452 Eigenvalues --- 0.04914 0.05079 0.05657 0.06177 0.07379 Eigenvalues --- 0.08164 0.08677 0.08906 0.09954 0.10522 Eigenvalues --- 0.11342 0.11381 0.11684 0.12044 0.13155 Eigenvalues --- 0.14506 0.17524 0.19034 0.19094 0.21992 Eigenvalues --- 0.23083 0.23911 0.24967 0.25797 0.28777 Eigenvalues --- 0.29255 0.30187 0.31929 0.31994 0.32723 Eigenvalues --- 0.34330 0.35674 0.35732 0.35763 0.35842 Eigenvalues --- 0.36652 0.37104 0.37549 0.43586 0.48268 Eigenvalues --- 0.50722 0.92818 0.93804 Eigenvectors required to have negative eigenvalues: R7 R10 D12 D5 D49 1 0.49180 0.46487 0.18347 -0.17952 0.16307 D48 D10 D65 D68 D2 1 0.15854 -0.15404 -0.15383 -0.15262 -0.15208 RFO step: Lambda0=2.381033872D-06 Lambda=-1.15706804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01133854 RMS(Int)= 0.00009376 Iteration 2 RMS(Cart)= 0.00011282 RMS(Int)= 0.00002904 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79212 -0.00024 0.00000 0.00312 0.00313 2.79525 R2 2.64994 -0.00022 0.00000 -0.00332 -0.00333 2.64661 R3 2.27205 -0.00032 0.00000 -0.00032 -0.00032 2.27173 R4 4.77112 -0.00018 0.00000 -0.00400 -0.00397 4.76715 R5 2.64091 0.00039 0.00000 0.00103 0.00101 2.64192 R6 2.04129 -0.00014 0.00000 -0.00016 -0.00017 2.04112 R7 4.36531 -0.00035 0.00000 -0.02894 -0.02898 4.33633 R8 2.80682 -0.00213 0.00000 -0.01145 -0.01145 2.79536 R9 2.04166 -0.00026 0.00000 -0.00040 -0.00041 2.04125 R10 4.27984 0.00008 0.00000 0.03997 0.03989 4.31973 R11 2.64296 -0.00021 0.00000 0.00236 0.00235 2.64531 R12 2.27183 -0.00064 0.00000 -0.00011 -0.00011 2.27172 R13 4.83525 -0.00013 0.00000 -0.04785 -0.04784 4.78741 R14 5.34211 0.00006 0.00000 0.00533 0.00536 5.34746 R15 5.30927 0.00013 0.00000 0.02433 0.02439 5.33366 R16 2.62813 0.00034 0.00000 0.00117 0.00118 2.62932 R17 2.05488 0.00004 0.00000 0.00011 0.00011 2.05500 R18 2.86020 0.00012 0.00000 0.00161 0.00159 2.86179 R19 2.65278 -0.00040 0.00000 -0.00039 -0.00036 2.65242 R20 2.05556 -0.00006 0.00000 -0.00011 -0.00011 2.05545 R21 2.63216 0.00011 0.00000 -0.00233 -0.00234 2.62982 R22 2.05543 0.00008 0.00000 0.00002 0.00002 2.05545 R23 2.05484 0.00001 0.00000 0.00018 0.00018 2.05502 R24 2.86300 0.00007 0.00000 -0.00030 -0.00032 2.86268 R25 2.07491 -0.00008 0.00000 -0.00019 -0.00019 2.07472 R26 2.06851 -0.00060 0.00000 -0.00209 -0.00208 2.06643 R27 2.94457 -0.00003 0.00000 0.00043 0.00042 2.94498 R28 2.06688 -0.00014 0.00000 -0.00044 -0.00043 2.06645 R29 2.07499 -0.00004 0.00000 -0.00017 -0.00017 2.07482 A1 1.88614 -0.00037 0.00000 -0.00018 -0.00017 1.88597 A2 2.27825 0.00029 0.00000 -0.00125 -0.00125 2.27700 A3 2.11860 0.00008 0.00000 0.00142 0.00142 2.12002 A4 1.87523 -0.00009 0.00000 -0.00292 -0.00293 1.87230 A5 2.08438 -0.00001 0.00000 -0.00246 -0.00246 2.08192 A6 1.73101 0.00015 0.00000 0.00197 0.00198 1.73299 A7 2.20564 0.00011 0.00000 0.00066 0.00063 2.20627 A8 1.85973 -0.00013 0.00000 0.00592 0.00589 1.86563 A9 1.58704 -0.00002 0.00000 0.00126 0.00126 1.58829 A10 1.86984 0.00009 0.00000 0.00285 0.00286 1.87270 A11 2.20465 -0.00002 0.00000 0.00059 0.00059 2.20523 A12 1.87493 -0.00001 0.00000 -0.00687 -0.00690 1.86803 A13 2.08293 -0.00018 0.00000 -0.00233 -0.00233 2.08060 A14 1.73199 0.00016 0.00000 -0.00127 -0.00126 1.73072 A15 1.58609 0.00005 0.00000 0.00523 0.00523 1.59132 A16 1.88469 0.00035 0.00000 0.00120 0.00120 1.88589 A17 2.27450 -0.00005 0.00000 0.00197 0.00196 2.27647 A18 2.12385 -0.00030 0.00000 -0.00324 -0.00324 2.12061 A19 1.89965 0.00002 0.00000 -0.00055 -0.00055 1.89910 A20 1.64609 0.00007 0.00000 0.00820 0.00823 1.65432 A21 1.71764 -0.00004 0.00000 -0.00020 -0.00020 1.71744 A22 1.72396 -0.00005 0.00000 0.00363 0.00361 1.72757 A23 2.08949 0.00006 0.00000 -0.00117 -0.00118 2.08831 A24 2.08682 -0.00006 0.00000 -0.00313 -0.00320 2.08363 A25 2.02717 0.00001 0.00000 -0.00066 -0.00066 2.02651 A26 2.06886 0.00020 0.00000 0.00083 0.00082 2.06969 A27 2.09686 0.00000 0.00000 0.00058 0.00058 2.09744 A28 2.08891 -0.00017 0.00000 -0.00069 -0.00069 2.08822 A29 2.06957 -0.00022 0.00000 -0.00049 -0.00052 2.06905 A30 2.08763 -0.00001 0.00000 0.00072 0.00073 2.08836 A31 2.09626 0.00027 0.00000 0.00153 0.00153 2.09778 A32 1.66115 0.00003 0.00000 -0.00587 -0.00581 1.65534 A33 1.71232 0.00005 0.00000 0.00343 0.00342 1.71575 A34 1.74985 -0.00018 0.00000 -0.01583 -0.01581 1.73405 A35 2.08811 -0.00013 0.00000 -0.00013 -0.00016 2.08795 A36 2.07168 0.00036 0.00000 0.01012 0.01001 2.08169 A37 2.02793 -0.00019 0.00000 -0.00161 -0.00165 2.02628 A38 1.85461 -0.00003 0.00000 0.00191 0.00196 1.85656 A39 1.93841 0.00000 0.00000 -0.00306 -0.00303 1.93538 A40 1.97089 -0.00015 0.00000 -0.00113 -0.00125 1.96964 A41 1.83897 0.00007 0.00000 0.00124 0.00123 1.84020 A42 1.90514 0.00001 0.00000 0.00074 0.00077 1.90592 A43 1.94828 0.00010 0.00000 0.00063 0.00066 1.94893 A44 1.96816 0.00004 0.00000 0.00124 0.00113 1.96929 A45 1.93280 -0.00002 0.00000 0.00033 0.00036 1.93316 A46 1.86105 0.00001 0.00000 -0.00248 -0.00245 1.85859 A47 1.95030 0.00006 0.00000 -0.00033 -0.00030 1.95000 A48 1.90689 -0.00013 0.00000 -0.00071 -0.00068 1.90622 A49 1.83758 0.00003 0.00000 0.00186 0.00185 1.83944 D1 -0.07456 0.00006 0.00000 0.00193 0.00194 -0.07262 D2 -2.74478 0.00002 0.00000 0.01037 0.01035 -2.73443 D3 1.85735 -0.00005 0.00000 0.00830 0.00828 1.86563 D4 3.08843 0.00008 0.00000 0.00245 0.00246 3.09089 D5 0.41821 0.00004 0.00000 0.01089 0.01087 0.42908 D6 -1.26285 -0.00003 0.00000 0.00882 0.00880 -1.25405 D7 0.12553 -0.00004 0.00000 -0.00301 -0.00302 0.12251 D8 -3.03511 -0.00006 0.00000 -0.00351 -0.00353 -3.03863 D9 -0.00256 -0.00006 0.00000 -0.00040 -0.00040 -0.00296 D10 -2.61456 0.00020 0.00000 -0.00191 -0.00194 -2.61651 D11 1.84453 0.00015 0.00000 -0.00346 -0.00347 1.84106 D12 2.62553 -0.00007 0.00000 -0.01079 -0.01078 2.61475 D13 0.01352 0.00020 0.00000 -0.01231 -0.01232 0.00120 D14 -1.81057 0.00015 0.00000 -0.01386 -0.01385 -1.82442 D15 -1.84451 -0.00014 0.00000 -0.00386 -0.00386 -1.84837 D16 1.82667 0.00012 0.00000 -0.00538 -0.00540 1.82127 D17 0.00258 0.00007 0.00000 -0.00693 -0.00693 -0.00435 D18 -2.96281 0.00014 0.00000 0.00822 0.00822 -2.95459 D19 1.21007 0.00008 0.00000 0.00767 0.00766 1.21773 D20 -0.85410 0.00009 0.00000 0.00750 0.00749 -0.84662 D21 -1.01859 0.00006 0.00000 0.00752 0.00753 -1.01106 D22 -3.12890 0.00000 0.00000 0.00697 0.00697 -3.12193 D23 1.09011 0.00001 0.00000 0.00680 0.00680 1.09691 D24 1.22556 0.00014 0.00000 0.01026 0.01026 1.23582 D25 -0.88475 0.00008 0.00000 0.00970 0.00970 -0.87505 D26 -2.94892 0.00009 0.00000 0.00953 0.00953 -2.93940 D27 0.07901 0.00006 0.00000 -0.00140 -0.00141 0.07760 D28 -3.08034 -0.00006 0.00000 -0.00603 -0.00605 -3.08639 D29 2.73475 -0.00013 0.00000 0.00089 0.00090 2.73566 D30 -0.42460 -0.00025 0.00000 -0.00374 -0.00374 -0.42833 D31 -1.86823 -0.00002 0.00000 0.00573 0.00576 -1.86248 D32 1.25560 -0.00014 0.00000 0.00110 0.00112 1.25672 D33 1.01306 0.00009 0.00000 0.00644 0.00646 1.01952 D34 3.12429 -0.00003 0.00000 0.00567 0.00565 3.12994 D35 -1.08874 -0.00025 0.00000 0.00083 0.00079 -1.08795 D36 2.95627 0.00024 0.00000 0.00700 0.00703 2.96330 D37 -1.21569 0.00013 0.00000 0.00622 0.00622 -1.20946 D38 0.85447 -0.00010 0.00000 0.00138 0.00136 0.85583 D39 -1.23365 0.00009 0.00000 0.00551 0.00554 -1.22811 D40 0.87758 -0.00002 0.00000 0.00473 0.00473 0.88231 D41 2.94773 -0.00025 0.00000 -0.00011 -0.00013 2.94761 D42 -0.12692 -0.00005 0.00000 0.00259 0.00260 -0.12432 D43 3.03058 0.00005 0.00000 0.00668 0.00669 3.03727 D44 1.17546 0.00005 0.00000 0.00400 0.00400 1.17946 D45 -1.71096 -0.00002 0.00000 0.00096 0.00093 -1.71003 D46 2.95990 0.00006 0.00000 0.00845 0.00847 2.96837 D47 0.07348 -0.00002 0.00000 0.00541 0.00540 0.07888 D48 -0.61582 0.00008 0.00000 -0.00451 -0.00447 -0.62029 D49 2.78095 0.00001 0.00000 -0.00755 -0.00753 2.77341 D50 -1.18083 -0.00017 0.00000 0.00730 0.00731 -1.17352 D51 1.01922 -0.00007 0.00000 0.00808 0.00808 1.02729 D52 3.00953 -0.00004 0.00000 0.00908 0.00909 3.01862 D53 0.56596 -0.00014 0.00000 0.01835 0.01835 0.58431 D54 2.76601 -0.00004 0.00000 0.01913 0.01911 2.78512 D55 -1.52687 -0.00001 0.00000 0.02013 0.02013 -1.50673 D56 -2.99473 -0.00010 0.00000 0.00575 0.00576 -2.98898 D57 -0.79469 0.00000 0.00000 0.00653 0.00652 -0.78816 D58 1.19562 0.00003 0.00000 0.00753 0.00754 1.20317 D59 -0.00496 0.00014 0.00000 0.00458 0.00455 -0.00041 D60 -2.88738 -0.00005 0.00000 -0.00318 -0.00321 -2.89059 D61 2.88265 0.00024 0.00000 0.00779 0.00778 2.89043 D62 0.00023 0.00004 0.00000 0.00003 0.00002 0.00025 D63 -1.18868 -0.00005 0.00000 0.00441 0.00442 -1.18426 D64 -2.97567 -0.00011 0.00000 0.00396 0.00395 -2.97172 D65 0.63839 -0.00016 0.00000 -0.01508 -0.01516 0.62323 D66 1.69242 0.00010 0.00000 0.01208 0.01210 1.70452 D67 -0.09457 0.00005 0.00000 0.01163 0.01163 -0.08294 D68 -2.76369 -0.00001 0.00000 -0.00741 -0.00748 -2.77117 D69 -3.04053 0.00006 0.00000 0.01672 0.01666 -3.02387 D70 -1.04935 0.00013 0.00000 0.01774 0.01769 -1.03166 D71 1.15462 0.00015 0.00000 0.01522 0.01515 1.16976 D72 1.46680 0.00003 0.00000 0.03006 0.03011 1.49691 D73 -2.82521 0.00010 0.00000 0.03107 0.03114 -2.79407 D74 -0.62124 0.00012 0.00000 0.02855 0.02860 -0.59264 D75 -1.21831 -0.00003 0.00000 0.01141 0.01141 -1.20690 D76 0.77287 0.00004 0.00000 0.01243 0.01244 0.78530 D77 2.97683 0.00005 0.00000 0.00991 0.00990 2.98673 D78 0.03510 -0.00010 0.00000 -0.02990 -0.02989 0.00522 D79 -2.15550 -0.00016 0.00000 -0.03106 -0.03103 -2.18653 D80 2.10131 -0.00015 0.00000 -0.03271 -0.03271 2.06860 D81 -2.02358 0.00002 0.00000 -0.03208 -0.03207 -2.05565 D82 2.06900 -0.00004 0.00000 -0.03324 -0.03321 2.03579 D83 0.04263 -0.00003 0.00000 -0.03489 -0.03489 0.00774 D84 2.23379 -0.00014 0.00000 -0.03441 -0.03443 2.19935 D85 0.04318 -0.00020 0.00000 -0.03557 -0.03557 0.00761 D86 -1.98319 -0.00019 0.00000 -0.03722 -0.03725 -2.02044 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.057228 0.001800 NO RMS Displacement 0.011335 0.001200 NO Predicted change in Energy=-5.807028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014211 -0.365029 -0.023821 2 6 0 0.003038 -0.232815 1.449340 3 6 0 1.337319 -0.317122 1.858135 4 6 0 2.158643 -0.506475 0.642515 5 1 0 -0.862293 -0.540882 2.017626 6 1 0 1.694770 -0.703700 2.801309 7 8 0 1.311966 -0.428792 -0.469533 8 8 0 -0.937161 -0.397656 -0.793406 9 8 0 3.342230 -0.677619 0.520136 10 6 0 -0.612016 1.970443 1.630865 11 6 0 -0.319349 2.061223 2.988080 12 6 0 1.021555 1.972591 3.393315 13 6 0 2.000338 1.797206 2.419722 14 1 0 -1.646182 1.873780 1.308811 15 1 0 -1.112137 1.962047 3.726145 16 1 0 1.256890 1.805232 4.441977 17 1 0 3.020576 1.567819 2.718205 18 6 0 1.835660 2.472536 1.073753 19 1 0 2.245026 3.485330 1.183504 20 1 0 2.457229 1.987945 0.315743 21 6 0 0.347067 2.567525 0.622383 22 1 0 0.194821 2.125541 -0.366176 23 1 0 0.068633 3.624158 0.515201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479182 0.000000 3 C 2.317475 1.398045 0.000000 4 C 2.277127 2.317863 1.479243 0.000000 5 H 2.217583 1.080117 2.216709 3.319362 0.000000 6 H 3.319138 2.216194 1.080181 2.216860 2.679411 7 O 1.400526 2.331046 2.330484 1.399839 3.305439 8 O 1.202149 2.437428 3.494341 3.414339 2.815675 9 O 3.414571 3.494492 2.437184 1.202142 4.465331 10 C 2.924001 2.294687 3.014052 3.845582 2.553229 11 C 3.879607 2.781055 3.110924 4.270268 2.829756 12 C 4.267798 3.111308 2.774756 3.873711 3.429132 13 C 3.834654 3.008627 2.285904 2.913841 3.717929 14 H 3.074329 2.679070 3.742070 4.537208 2.635810 15 H 4.547853 3.353338 3.831959 5.128389 3.040742 16 H 5.125337 3.831665 3.344711 4.537957 3.984051 17 H 4.523775 3.736019 2.669471 3.058449 4.473712 18 C 3.560684 3.289148 2.940373 3.027340 4.153376 19 H 4.624614 4.349918 3.967078 4.029223 5.153792 20 H 3.429257 3.498552 2.991071 2.533390 4.506728 21 C 3.024562 2.940088 3.290726 3.568150 3.615446 22 H 2.522666 2.982402 3.495635 3.435340 3.729587 23 H 4.026291 3.969025 4.352784 4.631034 4.524540 6 7 8 9 10 6 H 0.000000 7 O 3.304622 0.000000 8 O 4.465726 2.272539 0.000000 9 O 2.813993 2.272296 4.485193 0.000000 10 C 3.720516 3.724205 3.404512 4.886922 0.000000 11 C 3.425837 4.562505 4.552737 5.196072 1.391376 12 C 2.822450 4.557694 5.194543 4.545801 2.403079 13 C 2.548237 3.711700 4.875502 3.396154 2.734356 14 H 4.475815 4.149095 3.175130 5.658259 1.087457 15 H 3.979982 5.403342 5.101486 6.089968 2.154157 16 H 3.029566 5.396001 6.088991 5.088617 3.379712 17 H 2.631438 4.131280 5.644305 3.158633 3.813153 18 C 3.618394 3.327715 4.405998 3.535494 2.559998 19 H 4.524163 4.350113 5.395560 4.355923 3.264614 20 H 3.742237 2.787275 4.294553 2.816067 3.339178 21 C 4.155110 3.331851 3.527889 4.417286 1.514391 22 H 4.504156 2.789859 2.798291 4.306906 2.159447 23 H 5.157613 4.352239 4.347305 5.405714 2.107786 11 12 13 14 15 11 C 0.000000 12 C 1.403600 0.000000 13 C 2.402849 1.391640 0.000000 14 H 2.148387 3.386996 3.812755 0.000000 15 H 1.087700 2.159520 3.379559 2.477196 0.000000 16 H 2.159601 1.087696 2.154598 4.271914 2.479777 17 H 3.386942 2.148418 1.087471 4.884530 4.272081 18 C 2.911681 2.508602 1.514867 3.540761 3.998161 19 H 3.443921 2.944237 2.106626 4.213585 4.478389 20 H 3.854366 3.396004 2.161448 4.223411 4.936789 21 C 2.509377 2.913236 2.560689 2.219349 3.482703 22 H 3.394045 3.852357 3.336004 2.501652 4.299066 23 H 2.951004 3.452431 3.270542 2.575701 3.803551 16 17 18 19 20 16 H 0.000000 17 H 2.477568 0.000000 18 C 3.482126 2.219630 0.000000 19 H 3.796945 2.575584 1.097897 0.000000 20 H 4.301163 2.503135 1.093506 1.743617 0.000000 21 C 3.999770 3.541120 1.558419 2.181621 2.209689 22 H 4.934462 4.220112 2.210464 2.907554 2.366946 23 H 4.487763 4.218498 2.181880 2.280918 2.902131 21 22 23 21 C 0.000000 22 H 1.093516 0.000000 23 H 1.097946 1.743158 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 1.482270 1.141187 -0.195916 2 6 0 0.412622 0.697509 -1.116233 3 6 0 0.414948 -0.700528 -1.112214 4 6 0 1.488690 -1.135929 -0.192614 5 1 0 0.124890 1.335786 -1.938708 6 1 0 0.130096 -1.343611 -1.932027 7 8 0 2.034134 0.004627 0.408361 8 8 0 1.869642 2.246534 0.074847 9 8 0 1.882503 -2.238638 0.079577 10 6 0 -1.418630 1.364734 0.094930 11 6 0 -2.337537 0.690207 -0.702909 12 6 0 -2.328637 -0.713355 -0.697671 13 6 0 -1.400464 -1.369542 0.105183 14 1 0 -1.298332 2.439967 -0.014464 15 1 0 -2.879201 1.221904 -1.482004 16 1 0 -2.863237 -1.257804 -1.472823 17 1 0 -1.268563 -2.444429 0.006122 18 6 0 -1.029828 -0.773601 1.447683 19 1 0 -1.779442 -1.134503 2.164068 20 1 0 -0.074525 -1.171795 1.800659 21 6 0 -1.036221 0.784788 1.440593 22 1 0 -0.081987 1.195069 1.782477 23 1 0 -1.783203 1.146408 2.159436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958344 0.8582396 0.6610079 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2673119191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679308599 A.U. after 12 cycles Convg = 0.4558D-08 -V/T = 2.0092 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 -0.000011134 -0.000047468 0.000016188 2 6 0.000080603 0.000028725 -0.000082408 3 6 -0.000119312 0.000048317 0.000230782 4 6 0.000116528 0.000080507 -0.000215176 5 1 -0.000001339 0.000059677 0.000018259 6 1 -0.000011851 0.000008722 -0.000003002 7 8 -0.000084119 -0.000075636 -0.000032612 8 8 -0.000018616 -0.000017013 -0.000015035 9 8 0.000020270 -0.000019073 0.000016769 10 6 0.000057816 -0.000057013 0.000033889 11 6 0.000127382 -0.000062972 0.000012208 12 6 -0.000198937 0.000019581 -0.000114978 13 6 0.000080132 0.000007893 -0.000006648 14 1 -0.000005185 0.000000055 0.000013202 15 1 -0.000000129 -0.000010192 0.000001135 16 1 0.000005846 0.000000534 -0.000008828 17 1 -0.000000800 0.000002631 -0.000004374 18 6 -0.000093497 0.000032262 0.000092901 19 1 0.000023571 0.000003682 -0.000040802 20 1 0.000013980 -0.000073963 0.000054786 21 6 -0.000032194 0.000019366 -0.000010213 22 1 0.000062805 0.000046766 -0.000005168 23 1 -0.000011820 0.000004613 0.000049125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230782 RMS 0.000066008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218822 RMS 0.000031056 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 13 14 15 16 17 18 19 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 --- -0.02189 0.00135 0.00707 0.01092 0.01335 Eigenvalues --- 0.01464 0.01683 0.01766 0.01809 0.01945 Eigenvalues --- 0.02156 0.02715 0.02956 0.03298 0.03511 Eigenvalues --- 0.03633 0.03758 0.03978 0.04173 0.04446 Eigenvalues --- 0.04908 0.05090 0.05647 0.06186 0.07375 Eigenvalues --- 0.08168 0.08672 0.08918 0.09955 0.10547 Eigenvalues --- 0.11376 0.11411 0.11656 0.12044 0.13159 Eigenvalues --- 0.14491 0.17553 0.19038 0.19104 0.22000 Eigenvalues --- 0.23143 0.23941 0.24972 0.25858 0.28789 Eigenvalues --- 0.29334 0.30177 0.31926 0.32011 0.32728 Eigenvalues --- 0.34346 0.35674 0.35732 0.35764 0.35842 Eigenvalues --- 0.36648 0.37076 0.37552 0.43608 0.48296 Eigenvalues --- 0.50700 0.92819 0.93804 Eigenvectors required to have negative eigenvalues: R7 R10 D12 D5 D49 1 0.48640 0.47434 0.17476 -0.17309 0.16560 D10 D48 D65 D68 D74 1 -0.16061 0.15631 -0.15298 -0.15292 0.15086 RFO step: Lambda0=3.458227575D-08 Lambda=-2.06920858D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197244 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79525 0.00002 0.00000 0.00020 0.00020 2.79545 R2 2.64661 -0.00002 0.00000 -0.00051 -0.00051 2.64610 R3 2.27173 0.00002 0.00000 -0.00002 -0.00002 2.27171 R4 4.76715 0.00007 0.00000 0.00177 0.00177 4.76892 R5 2.64192 -0.00003 0.00000 -0.00015 -0.00015 2.64177 R6 2.04112 0.00000 0.00000 0.00012 0.00012 2.04125 R7 4.33633 -0.00004 0.00000 -0.00630 -0.00630 4.33003 R8 2.79536 0.00022 0.00000 0.00120 0.00120 2.79656 R9 2.04125 0.00000 0.00000 -0.00010 -0.00010 2.04115 R10 4.31973 0.00001 0.00000 0.00724 0.00724 4.32697 R11 2.64531 0.00005 0.00000 0.00045 0.00045 2.64577 R12 2.27172 0.00002 0.00000 -0.00003 -0.00003 2.27169 R13 4.78741 -0.00002 0.00000 -0.00822 -0.00822 4.77919 R14 5.34746 -0.00004 0.00000 0.00127 0.00127 5.34873 R15 5.33366 -0.00002 0.00000 0.00227 0.00227 5.33593 R16 2.62932 -0.00004 0.00000 0.00005 0.00006 2.62937 R17 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R18 2.86179 -0.00003 0.00000 0.00013 0.00013 2.86191 R19 2.65242 -0.00016 0.00000 -0.00093 -0.00092 2.65150 R20 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R21 2.62982 0.00000 0.00000 -0.00014 -0.00014 2.62968 R22 2.05545 -0.00001 0.00000 0.00001 0.00001 2.05545 R23 2.05502 0.00000 0.00000 -0.00003 -0.00003 2.05500 R24 2.86268 -0.00011 0.00000 -0.00048 -0.00048 2.86220 R25 2.07472 0.00001 0.00000 0.00008 0.00008 2.07480 R26 2.06643 0.00000 0.00000 0.00018 0.00018 2.06660 R27 2.94498 -0.00004 0.00000 -0.00007 -0.00007 2.94491 R28 2.06645 0.00000 0.00000 -0.00018 -0.00018 2.06627 R29 2.07482 0.00000 0.00000 -0.00003 -0.00003 2.07479 A1 1.88597 0.00003 0.00000 0.00029 0.00029 1.88626 A2 2.27700 -0.00001 0.00000 -0.00033 -0.00033 2.27667 A3 2.12002 -0.00002 0.00000 0.00002 0.00002 2.12003 A4 1.87230 0.00004 0.00000 -0.00002 -0.00002 1.87228 A5 2.08192 -0.00003 0.00000 -0.00087 -0.00087 2.08105 A6 1.73299 0.00003 0.00000 0.00042 0.00042 1.73340 A7 2.20627 -0.00001 0.00000 -0.00068 -0.00068 2.20559 A8 1.86563 -0.00002 0.00000 0.00166 0.00166 1.86729 A9 1.58829 -0.00001 0.00000 0.00081 0.00081 1.58911 A10 1.87270 -0.00004 0.00000 0.00001 0.00001 1.87271 A11 2.20523 0.00001 0.00000 0.00070 0.00070 2.20593 A12 1.86803 0.00001 0.00000 -0.00173 -0.00173 1.86630 A13 2.08060 0.00003 0.00000 0.00118 0.00117 2.08177 A14 1.73072 0.00004 0.00000 -0.00083 -0.00083 1.72989 A15 1.59132 -0.00002 0.00000 -0.00094 -0.00093 1.59039 A16 1.88589 -0.00003 0.00000 -0.00037 -0.00036 1.88553 A17 2.27647 -0.00001 0.00000 0.00023 0.00023 2.27670 A18 2.12061 0.00004 0.00000 0.00015 0.00015 2.12077 A19 1.89910 0.00000 0.00000 0.00019 0.00019 1.89929 A20 1.65432 0.00002 0.00000 0.00178 0.00178 1.65610 A21 1.71744 -0.00002 0.00000 -0.00024 -0.00024 1.71721 A22 1.72757 0.00001 0.00000 0.00118 0.00118 1.72875 A23 2.08831 -0.00001 0.00000 -0.00015 -0.00016 2.08815 A24 2.08363 -0.00001 0.00000 -0.00082 -0.00082 2.08281 A25 2.02651 0.00002 0.00000 -0.00022 -0.00022 2.02630 A26 2.06969 0.00001 0.00000 -0.00036 -0.00036 2.06933 A27 2.09744 0.00000 0.00000 0.00014 0.00014 2.09758 A28 2.08822 0.00000 0.00000 0.00018 0.00018 2.08841 A29 2.06905 0.00003 0.00000 0.00071 0.00071 2.06976 A30 2.08836 -0.00001 0.00000 -0.00001 -0.00001 2.08835 A31 2.09778 -0.00002 0.00000 -0.00052 -0.00052 2.09726 A32 1.65534 -0.00001 0.00000 -0.00073 -0.00073 1.65461 A33 1.71575 0.00001 0.00000 0.00094 0.00094 1.71668 A34 1.73405 0.00000 0.00000 -0.00233 -0.00233 1.73172 A35 2.08795 0.00003 0.00000 0.00002 0.00002 2.08797 A36 2.08169 -0.00003 0.00000 0.00050 0.00050 2.08219 A37 2.02628 0.00000 0.00000 0.00041 0.00041 2.02669 A38 1.85656 0.00001 0.00000 0.00074 0.00074 1.85730 A39 1.93538 -0.00005 0.00000 -0.00056 -0.00056 1.93481 A40 1.96964 0.00002 0.00000 0.00010 0.00010 1.96974 A41 1.84020 0.00000 0.00000 -0.00061 -0.00061 1.83959 A42 1.90592 0.00000 0.00000 -0.00001 -0.00001 1.90591 A43 1.94893 0.00003 0.00000 0.00033 0.00033 1.94926 A44 1.96929 -0.00002 0.00000 -0.00006 -0.00007 1.96922 A45 1.93316 0.00002 0.00000 0.00038 0.00038 1.93353 A46 1.85859 0.00000 0.00000 -0.00060 -0.00060 1.85800 A47 1.95000 -0.00002 0.00000 -0.00030 -0.00030 1.94971 A48 1.90622 0.00000 0.00000 -0.00002 -0.00002 1.90620 A49 1.83944 0.00002 0.00000 0.00063 0.00063 1.84007 D1 -0.07262 0.00001 0.00000 -0.00067 -0.00067 -0.07329 D2 -2.73443 0.00001 0.00000 0.00229 0.00229 -2.73214 D3 1.86563 0.00002 0.00000 0.00130 0.00130 1.86693 D4 3.09089 -0.00001 0.00000 0.00023 0.00023 3.09112 D5 0.42908 -0.00001 0.00000 0.00319 0.00319 0.43228 D6 -1.25405 -0.00001 0.00000 0.00220 0.00220 -1.25185 D7 0.12251 -0.00002 0.00000 -0.00032 -0.00032 0.12219 D8 -3.03863 0.00000 0.00000 -0.00113 -0.00113 -3.03976 D9 -0.00296 0.00001 0.00000 0.00133 0.00133 -0.00163 D10 -2.61651 0.00002 0.00000 -0.00266 -0.00266 -2.61917 D11 1.84106 0.00004 0.00000 -0.00031 -0.00031 1.84075 D12 2.61475 0.00000 0.00000 -0.00195 -0.00195 2.61280 D13 0.00120 0.00001 0.00000 -0.00594 -0.00594 -0.00474 D14 -1.82442 0.00003 0.00000 -0.00359 -0.00359 -1.82801 D15 -1.84837 -0.00004 0.00000 0.00019 0.00019 -1.84818 D16 1.82127 -0.00003 0.00000 -0.00380 -0.00380 1.81747 D17 -0.00435 -0.00001 0.00000 -0.00145 -0.00145 -0.00580 D18 -2.95459 -0.00004 0.00000 0.00077 0.00076 -2.95382 D19 1.21773 -0.00003 0.00000 0.00057 0.00057 1.21830 D20 -0.84662 -0.00005 0.00000 0.00056 0.00056 -0.84605 D21 -1.01106 0.00002 0.00000 0.00140 0.00140 -1.00965 D22 -3.12193 0.00002 0.00000 0.00121 0.00121 -3.12072 D23 1.09691 0.00001 0.00000 0.00120 0.00120 1.09811 D24 1.23582 0.00000 0.00000 0.00144 0.00144 1.23726 D25 -0.87505 0.00000 0.00000 0.00125 0.00125 -0.87380 D26 -2.93940 -0.00001 0.00000 0.00124 0.00124 -2.93816 D27 0.07760 -0.00002 0.00000 -0.00160 -0.00160 0.07600 D28 -3.08639 0.00002 0.00000 -0.00047 -0.00047 -3.08686 D29 2.73566 -0.00004 0.00000 0.00192 0.00192 2.73757 D30 -0.42833 0.00000 0.00000 0.00305 0.00305 -0.42529 D31 -1.86248 -0.00003 0.00000 0.00061 0.00061 -1.86187 D32 1.25672 0.00001 0.00000 0.00173 0.00173 1.25845 D33 1.01952 -0.00002 0.00000 0.00059 0.00059 1.02011 D34 3.12994 0.00000 0.00000 0.00062 0.00062 3.13056 D35 -1.08795 0.00000 0.00000 0.00071 0.00071 -1.08724 D36 2.96330 -0.00005 0.00000 -0.00023 -0.00023 2.96308 D37 -1.20946 -0.00003 0.00000 -0.00020 -0.00020 -1.20966 D38 0.85583 -0.00003 0.00000 -0.00011 -0.00011 0.85572 D39 -1.22811 -0.00003 0.00000 0.00069 0.00069 -1.22742 D40 0.88231 0.00000 0.00000 0.00072 0.00072 0.88303 D41 2.94761 0.00000 0.00000 0.00081 0.00080 2.94841 D42 -0.12432 0.00003 0.00000 0.00119 0.00119 -0.12313 D43 3.03727 -0.00001 0.00000 0.00018 0.00018 3.03744 D44 1.17946 0.00001 0.00000 0.00089 0.00089 1.18035 D45 -1.71003 0.00001 0.00000 0.00100 0.00100 -1.70903 D46 2.96837 0.00000 0.00000 0.00165 0.00165 2.97001 D47 0.07888 0.00000 0.00000 0.00175 0.00175 0.08064 D48 -0.62029 0.00000 0.00000 -0.00137 -0.00137 -0.62166 D49 2.77341 0.00000 0.00000 -0.00126 -0.00126 2.77215 D50 -1.17352 -0.00002 0.00000 0.00180 0.00180 -1.17171 D51 1.02729 -0.00005 0.00000 0.00166 0.00166 1.02895 D52 3.01862 -0.00001 0.00000 0.00226 0.00226 3.02088 D53 0.58431 0.00000 0.00000 0.00439 0.00439 0.58870 D54 2.78512 -0.00002 0.00000 0.00424 0.00424 2.78936 D55 -1.50673 0.00001 0.00000 0.00484 0.00484 -1.50189 D56 -2.98898 -0.00001 0.00000 0.00150 0.00150 -2.98748 D57 -0.78816 -0.00003 0.00000 0.00135 0.00135 -0.78681 D58 1.20317 0.00000 0.00000 0.00195 0.00195 1.20512 D59 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D60 -2.89059 0.00000 0.00000 -0.00071 -0.00071 -2.89130 D61 2.89043 0.00000 0.00000 -0.00012 -0.00012 2.89031 D62 0.00025 0.00000 0.00000 -0.00082 -0.00082 -0.00057 D63 -1.18426 0.00002 0.00000 0.00158 0.00158 -1.18268 D64 -2.97172 0.00001 0.00000 0.00092 0.00092 -2.97080 D65 0.62323 0.00001 0.00000 -0.00146 -0.00146 0.62177 D66 1.70452 0.00001 0.00000 0.00236 0.00236 1.70689 D67 -0.08294 0.00000 0.00000 0.00170 0.00170 -0.08123 D68 -2.77117 0.00000 0.00000 -0.00068 -0.00068 -2.77186 D69 -3.02387 0.00000 0.00000 0.00300 0.00300 -3.02087 D70 -1.03166 -0.00002 0.00000 0.00241 0.00241 -1.02926 D71 1.16976 -0.00001 0.00000 0.00247 0.00247 1.17223 D72 1.49691 0.00002 0.00000 0.00513 0.00513 1.50204 D73 -2.79407 0.00000 0.00000 0.00453 0.00454 -2.78953 D74 -0.59264 0.00001 0.00000 0.00460 0.00460 -0.58804 D75 -1.20690 0.00001 0.00000 0.00293 0.00292 -1.20398 D76 0.78530 -0.00001 0.00000 0.00233 0.00233 0.78764 D77 2.98673 0.00000 0.00000 0.00240 0.00240 2.98913 D78 0.00522 0.00000 0.00000 -0.00553 -0.00553 -0.00032 D79 -2.18653 0.00000 0.00000 -0.00575 -0.00575 -2.19227 D80 2.06860 -0.00001 0.00000 -0.00633 -0.00633 2.06227 D81 -2.05565 -0.00002 0.00000 -0.00651 -0.00651 -2.06216 D82 2.03579 -0.00002 0.00000 -0.00672 -0.00672 2.02907 D83 0.00774 -0.00003 0.00000 -0.00731 -0.00731 0.00043 D84 2.19935 -0.00003 0.00000 -0.00594 -0.00594 2.19341 D85 0.00761 -0.00003 0.00000 -0.00616 -0.00616 0.00145 D86 -2.02044 -0.00004 0.00000 -0.00675 -0.00675 -2.02719 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009415 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-1.017106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013425 -0.363571 -0.024705 2 6 0 0.002987 -0.231839 1.448613 3 6 0 1.336755 -0.318588 1.858303 4 6 0 2.159148 -0.507203 0.642522 5 1 0 -0.862713 -0.541418 2.015634 6 1 0 1.693412 -0.703805 2.802273 7 8 0 1.312592 -0.428631 -0.469858 8 8 0 -0.936107 -0.394107 -0.794681 9 8 0 3.342616 -0.679330 0.520513 10 6 0 -0.611716 1.967952 1.631226 11 6 0 -0.319371 2.060461 2.988423 12 6 0 1.021284 1.974240 3.393308 13 6 0 2.000765 1.799430 2.420417 14 1 0 -1.645864 1.870955 1.309201 15 1 0 -1.111989 1.960688 3.726589 16 1 0 1.257096 1.808854 4.442179 17 1 0 3.021024 1.571080 2.719571 18 6 0 1.835442 2.471208 1.073038 19 1 0 2.246984 3.483618 1.178521 20 1 0 2.455486 1.983087 0.315910 21 6 0 0.346485 2.567521 0.623279 22 1 0 0.193651 2.128219 -0.366280 23 1 0 0.067869 3.624464 0.519831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479286 0.000000 3 C 2.317483 1.397965 0.000000 4 C 2.277257 2.318326 1.479875 0.000000 5 H 2.217183 1.080180 2.216318 3.319376 0.000000 6 H 3.319767 2.216457 1.080128 2.218126 2.679356 7 O 1.400256 2.331164 2.330886 1.400079 3.304897 8 O 1.202139 2.437334 3.494271 3.414520 2.815130 9 O 3.414671 3.494958 2.437887 1.202127 4.465333 10 C 2.921654 2.291351 3.012701 3.844687 2.551022 11 C 3.879237 2.780211 3.111238 4.270739 2.830427 12 C 4.268348 3.112162 2.777197 3.875451 3.431613 13 C 3.835904 3.010245 2.289734 2.916599 3.720609 14 H 3.072014 2.675797 3.740538 4.536322 2.632853 15 H 4.547661 3.352539 3.831701 5.128576 3.041388 16 H 5.127056 3.833882 3.347949 4.540397 3.988169 17 H 4.525683 3.738234 2.673834 3.062061 4.476784 18 C 3.557994 3.287158 2.940797 3.026724 4.152643 19 H 4.621479 4.348919 3.968298 4.027613 5.154794 20 H 3.423207 3.493375 2.988017 2.529039 4.502515 21 C 3.023362 2.938636 3.291738 3.569320 3.614736 22 H 2.523603 2.983298 3.498903 3.438940 3.730467 23 H 4.025860 3.967105 4.353072 4.632405 4.523050 6 7 8 9 10 6 H 0.000000 7 O 3.305690 0.000000 8 O 4.466359 2.272301 0.000000 9 O 2.815474 2.272594 4.485372 0.000000 10 C 3.717964 3.723053 3.401408 4.886565 0.000000 11 C 3.424489 4.562740 4.551609 5.196844 1.391405 12 C 2.823651 4.558805 5.194199 4.547853 2.402428 13 C 2.550778 3.713695 4.875826 3.399183 2.734279 14 H 4.473189 4.147965 3.171842 5.657819 1.087461 15 H 3.977959 5.403481 5.100772 6.090329 2.154268 16 H 3.032016 5.397918 6.089982 5.091160 3.379234 17 H 2.635241 4.134010 5.645424 3.162849 3.812978 18 C 3.618167 3.326103 4.402259 3.535922 2.559965 19 H 4.525210 4.346946 5.390951 4.354712 3.267162 20 H 3.739271 2.782090 4.288050 2.813774 3.337366 21 C 4.154973 3.332452 3.525180 4.419208 1.514459 22 H 4.506593 2.792891 2.796786 4.310999 2.159707 23 H 5.156147 4.353895 4.345667 5.408013 2.107383 11 12 13 14 15 11 C 0.000000 12 C 1.403112 0.000000 13 C 2.402874 1.391568 0.000000 14 H 2.148321 3.386421 3.812850 0.000000 15 H 1.087697 2.159192 3.379545 2.477264 0.000000 16 H 2.159157 1.087699 2.154217 4.271602 2.479453 17 H 3.386742 2.148354 1.087458 4.884559 4.271730 18 C 2.912152 2.508681 1.514611 3.540560 3.998663 19 H 3.447797 2.947176 2.106993 4.215689 4.482707 20 H 3.853330 3.395202 2.160891 4.221407 4.935596 21 C 2.508860 2.912112 2.560530 2.219268 3.482229 22 H 3.394381 3.852686 3.337581 2.501448 4.299342 23 H 2.947882 3.448059 3.267884 2.575807 3.800462 16 17 18 19 20 16 H 0.000000 17 H 2.476965 0.000000 18 C 3.481997 2.219663 0.000000 19 H 3.799496 2.575223 1.097939 0.000000 20 H 4.300301 2.503431 1.093600 1.743320 0.000000 21 C 3.998597 3.541256 1.558381 2.181611 2.209961 22 H 4.934996 4.222194 2.210148 2.905116 2.366928 23 H 4.482802 4.216203 2.181823 2.280845 2.904552 21 22 23 21 C 0.000000 22 H 1.093423 0.000000 23 H 1.097933 1.743491 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 1.481151 1.141659 -0.195808 2 6 0 0.411486 0.697365 -1.115975 3 6 0 0.415766 -0.700591 -1.113305 4 6 0 1.489904 -1.135579 -0.192956 5 1 0 0.124901 1.335483 -1.939058 6 1 0 0.129295 -1.343861 -1.932337 7 8 0 2.034513 0.005795 0.407783 8 8 0 1.866748 2.247431 0.075708 9 8 0 1.884952 -2.237902 0.078945 10 6 0 -1.417767 1.363540 0.092469 11 6 0 -2.337921 0.688277 -0.703360 12 6 0 -2.329749 -0.714788 -0.695252 13 6 0 -1.401609 -1.370648 0.107781 14 1 0 -1.297933 2.438715 -0.018032 15 1 0 -2.879844 1.218831 -1.483051 16 1 0 -2.865865 -1.260539 -1.468443 17 1 0 -1.270306 -2.445687 0.009723 18 6 0 -1.027316 -0.772655 1.448063 19 1 0 -1.772949 -1.134298 2.168283 20 1 0 -0.069863 -1.169034 1.797532 21 6 0 -1.036741 0.785674 1.439494 22 1 0 -0.084000 1.197807 1.783011 23 1 0 -1.786357 1.146475 2.155982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959794 0.8582395 0.6609598 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2727707900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679308759 A.U. after 9 cycles Convg = 0.5369D-08 -V/T = 2.0092 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 -0.000010935 0.000042317 -0.000071792 2 6 0.000019450 -0.000089305 0.000061178 3 6 0.000148363 0.000172533 -0.000185677 4 6 -0.000162694 -0.000053716 0.000215577 5 1 0.000006309 0.000099284 0.000024755 6 1 0.000013560 -0.000036751 -0.000025815 7 8 0.000044659 -0.000056132 0.000013957 8 8 -0.000046690 -0.000070973 -0.000016254 9 8 -0.000039297 0.000039388 -0.000013329 10 6 -0.000051900 -0.000029940 -0.000067604 11 6 -0.000170953 -0.000076526 -0.000093758 12 6 0.000238659 -0.000043091 0.000106123 13 6 -0.000042587 0.000014563 0.000018487 14 1 -0.000004711 -0.000014646 0.000006180 15 1 0.000000853 -0.000001607 0.000004124 16 1 -0.000001587 -0.000017826 0.000004815 17 1 0.000002501 -0.000014120 -0.000021415 18 6 0.000054101 0.000066833 -0.000043750 19 1 0.000004992 -0.000005742 0.000004807 20 1 -0.000035659 -0.000006708 0.000057580 21 6 0.000006628 0.000041896 0.000070497 22 1 0.000025908 0.000039554 -0.000047408 23 1 0.000001034 0.000000712 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238659 RMS 0.000072342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230869 RMS 0.000032506 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 13 14 15 16 17 18 19 20 21 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 --- -0.02187 0.00095 0.00719 0.01072 0.01320 Eigenvalues --- 0.01460 0.01695 0.01732 0.01808 0.01943 Eigenvalues --- 0.02160 0.02699 0.02979 0.03298 0.03502 Eigenvalues --- 0.03636 0.03771 0.03962 0.04169 0.04441 Eigenvalues --- 0.04902 0.05090 0.05639 0.06190 0.07355 Eigenvalues --- 0.08172 0.08649 0.08914 0.09957 0.10565 Eigenvalues --- 0.11378 0.11433 0.11613 0.12026 0.13161 Eigenvalues --- 0.14481 0.17562 0.19030 0.19130 0.22024 Eigenvalues --- 0.23187 0.24005 0.24953 0.25907 0.28792 Eigenvalues --- 0.29424 0.30164 0.31925 0.32015 0.32731 Eigenvalues --- 0.34333 0.35674 0.35731 0.35765 0.35842 Eigenvalues --- 0.36654 0.37070 0.37522 0.43608 0.48311 Eigenvalues --- 0.50696 0.92824 0.93801 Eigenvectors required to have negative eigenvalues: R7 R10 D5 D12 D49 1 -0.48189 -0.48182 0.17200 -0.16939 -0.16580 D10 D48 D68 D74 D65 1 0.15790 -0.15454 0.15364 -0.15163 0.15061 RFO step: Lambda0=5.945434136D-09 Lambda=-1.43686161D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033441 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79545 0.00006 0.00000 0.00045 0.00045 2.79590 R2 2.64610 -0.00002 0.00000 -0.00014 -0.00014 2.64596 R3 2.27171 0.00005 0.00000 0.00000 0.00000 2.27172 R4 4.76892 0.00007 0.00000 0.00022 0.00022 4.76914 R5 2.64177 0.00003 0.00000 0.00009 0.00009 2.64186 R6 2.04125 -0.00001 0.00000 -0.00005 -0.00005 2.04120 R7 4.33003 -0.00002 0.00000 -0.00126 -0.00126 4.32877 R8 2.79656 -0.00023 0.00000 -0.00166 -0.00166 2.79490 R9 2.04115 0.00001 0.00000 0.00003 0.00003 2.04118 R10 4.32697 0.00000 0.00000 -0.00007 -0.00007 4.32690 R11 2.64577 -0.00002 0.00000 0.00014 0.00014 2.64591 R12 2.27169 -0.00004 0.00000 0.00003 0.00003 2.27172 R13 4.77919 0.00002 0.00000 -0.00037 -0.00037 4.77882 R14 5.34873 -0.00006 0.00000 -0.00201 -0.00201 5.34672 R15 5.33593 -0.00005 0.00000 -0.00018 -0.00018 5.33575 R16 2.62937 0.00002 0.00000 0.00017 0.00017 2.62955 R17 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R18 2.86191 0.00003 0.00000 0.00007 0.00007 2.86199 R19 2.65150 0.00019 0.00000 0.00084 0.00084 2.65234 R20 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R21 2.62968 -0.00002 0.00000 -0.00012 -0.00012 2.62956 R22 2.05545 0.00001 0.00000 -0.00002 -0.00002 2.05544 R23 2.05500 0.00000 0.00000 0.00002 0.00002 2.05502 R24 2.86220 -0.00001 0.00000 0.00014 0.00014 2.86234 R25 2.07480 0.00000 0.00000 -0.00004 -0.00004 2.07476 R26 2.06660 -0.00005 0.00000 -0.00019 -0.00019 2.06641 R27 2.94491 0.00002 0.00000 0.00007 0.00007 2.94498 R28 2.06627 0.00004 0.00000 0.00018 0.00018 2.06645 R29 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 A1 1.88626 -0.00005 0.00000 -0.00020 -0.00020 1.88606 A2 2.27667 0.00001 0.00000 -0.00007 -0.00007 2.27660 A3 2.12003 0.00004 0.00000 0.00029 0.00029 2.12032 A4 1.87228 0.00000 0.00000 -0.00025 -0.00025 1.87203 A5 2.08105 -0.00002 0.00000 0.00031 0.00031 2.08136 A6 1.73340 0.00001 0.00000 -0.00009 -0.00009 1.73331 A7 2.20559 0.00002 0.00000 0.00010 0.00010 2.20569 A8 1.86729 -0.00001 0.00000 -0.00003 -0.00003 1.86726 A9 1.58911 -0.00001 0.00000 -0.00015 -0.00015 1.58896 A10 1.87271 -0.00001 0.00000 0.00027 0.00027 1.87298 A11 2.20593 0.00002 0.00000 -0.00031 -0.00031 2.20562 A12 1.86630 0.00003 0.00000 0.00014 0.00014 1.86644 A13 2.08177 -0.00003 0.00000 -0.00049 -0.00049 2.08128 A14 1.72989 0.00003 0.00000 0.00066 0.00066 1.73055 A15 1.59039 -0.00002 0.00000 0.00021 0.00021 1.59060 A16 1.88553 0.00008 0.00000 0.00031 0.00031 1.88584 A17 2.27670 -0.00003 0.00000 0.00012 0.00012 2.27683 A18 2.12077 -0.00006 0.00000 -0.00045 -0.00045 2.12031 A19 1.89929 -0.00001 0.00000 -0.00014 -0.00014 1.89915 A20 1.65610 -0.00001 0.00000 -0.00013 -0.00013 1.65597 A21 1.71721 -0.00001 0.00000 -0.00004 -0.00004 1.71716 A22 1.72875 0.00001 0.00000 0.00038 0.00038 1.72913 A23 2.08815 0.00000 0.00000 -0.00007 -0.00007 2.08808 A24 2.08281 -0.00002 0.00000 -0.00010 -0.00010 2.08270 A25 2.02630 0.00003 0.00000 0.00008 0.00008 2.02638 A26 2.06933 0.00001 0.00000 0.00013 0.00012 2.06945 A27 2.09758 -0.00001 0.00000 0.00001 0.00001 2.09759 A28 2.08841 -0.00001 0.00000 -0.00013 -0.00013 2.08828 A29 2.06976 -0.00005 0.00000 -0.00044 -0.00044 2.06932 A30 2.08835 0.00002 0.00000 0.00005 0.00005 2.08840 A31 2.09726 0.00003 0.00000 0.00032 0.00032 2.09758 A32 1.65461 0.00000 0.00000 -0.00015 -0.00015 1.65446 A33 1.71668 0.00000 0.00000 -0.00034 -0.00034 1.71635 A34 1.73172 -0.00001 0.00000 -0.00028 -0.00028 1.73144 A35 2.08797 -0.00001 0.00000 0.00010 0.00010 2.08806 A36 2.08219 0.00003 0.00000 0.00048 0.00048 2.08268 A37 2.02669 -0.00001 0.00000 -0.00024 -0.00024 2.02645 A38 1.85730 -0.00001 0.00000 0.00013 0.00013 1.85743 A39 1.93481 -0.00003 0.00000 -0.00034 -0.00034 1.93448 A40 1.96974 0.00002 0.00000 -0.00010 -0.00010 1.96964 A41 1.83959 0.00002 0.00000 0.00026 0.00026 1.83985 A42 1.90591 0.00002 0.00000 0.00030 0.00030 1.90621 A43 1.94926 -0.00001 0.00000 -0.00020 -0.00020 1.94906 A44 1.96922 0.00001 0.00000 0.00010 0.00010 1.96932 A45 1.93353 0.00000 0.00000 -0.00010 -0.00010 1.93343 A46 1.85800 0.00001 0.00000 0.00005 0.00005 1.85805 A47 1.94971 -0.00002 0.00000 -0.00007 -0.00007 1.94964 A48 1.90620 0.00000 0.00000 0.00004 0.00004 1.90624 A49 1.84007 0.00001 0.00000 -0.00003 -0.00003 1.84004 D1 -0.07329 0.00002 0.00000 0.00048 0.00048 -0.07280 D2 -2.73214 0.00001 0.00000 0.00019 0.00019 -2.73195 D3 1.86693 0.00002 0.00000 0.00035 0.00035 1.86727 D4 3.09112 -0.00003 0.00000 -0.00019 -0.00019 3.09093 D5 0.43228 -0.00004 0.00000 -0.00048 -0.00048 0.43179 D6 -1.25185 -0.00003 0.00000 -0.00033 -0.00033 -1.25217 D7 0.12219 -0.00002 0.00000 -0.00018 -0.00018 0.12201 D8 -3.03976 0.00002 0.00000 0.00041 0.00041 -3.03935 D9 -0.00163 -0.00001 0.00000 -0.00060 -0.00060 -0.00223 D10 -2.61917 0.00004 0.00000 0.00054 0.00054 -2.61862 D11 1.84075 0.00003 0.00000 0.00030 0.00030 1.84105 D12 2.61280 -0.00002 0.00000 -0.00022 -0.00022 2.61258 D13 -0.00474 0.00003 0.00000 0.00093 0.00093 -0.00381 D14 -1.82801 0.00003 0.00000 0.00069 0.00069 -1.82732 D15 -1.84818 -0.00002 0.00000 -0.00039 -0.00039 -1.84857 D16 1.81747 0.00003 0.00000 0.00076 0.00076 1.81822 D17 -0.00580 0.00002 0.00000 0.00052 0.00052 -0.00529 D18 -2.95382 -0.00002 0.00000 -0.00020 -0.00020 -2.95402 D19 1.21830 -0.00001 0.00000 -0.00009 -0.00009 1.21821 D20 -0.84605 -0.00004 0.00000 -0.00026 -0.00026 -0.84631 D21 -1.00965 -0.00002 0.00000 -0.00051 -0.00051 -1.01016 D22 -3.12072 -0.00001 0.00000 -0.00040 -0.00040 -3.12112 D23 1.09811 -0.00004 0.00000 -0.00057 -0.00057 1.09754 D24 1.23726 0.00000 0.00000 -0.00047 -0.00047 1.23679 D25 -0.87380 0.00000 0.00000 -0.00036 -0.00036 -0.87417 D26 -2.93816 -0.00003 0.00000 -0.00053 -0.00053 -2.93869 D27 0.07600 0.00000 0.00000 0.00053 0.00053 0.07653 D28 -3.08686 0.00001 0.00000 -0.00038 -0.00038 -3.08724 D29 2.73757 -0.00003 0.00000 -0.00048 -0.00048 2.73710 D30 -0.42529 -0.00002 0.00000 -0.00139 -0.00139 -0.42668 D31 -1.86187 -0.00003 0.00000 0.00004 0.00004 -1.86183 D32 1.25845 -0.00003 0.00000 -0.00087 -0.00087 1.25758 D33 1.02011 0.00002 0.00000 -0.00008 -0.00008 1.02003 D34 3.13056 0.00001 0.00000 -0.00008 -0.00008 3.13048 D35 -1.08724 0.00000 0.00000 -0.00049 -0.00049 -1.08774 D36 2.96308 0.00003 0.00000 0.00051 0.00051 2.96358 D37 -1.20966 0.00002 0.00000 0.00051 0.00051 -1.20915 D38 0.85572 0.00001 0.00000 0.00010 0.00010 0.85582 D39 -1.22742 0.00000 0.00000 0.00013 0.00013 -1.22729 D40 0.88303 -0.00001 0.00000 0.00013 0.00013 0.88316 D41 2.94841 -0.00002 0.00000 -0.00028 -0.00028 2.94812 D42 -0.12313 0.00000 0.00000 -0.00023 -0.00023 -0.12337 D43 3.03744 0.00000 0.00000 0.00057 0.00057 3.03801 D44 1.18035 0.00001 0.00000 0.00020 0.00020 1.18054 D45 -1.70903 0.00001 0.00000 0.00020 0.00020 -1.70883 D46 2.97001 -0.00001 0.00000 0.00005 0.00005 2.97006 D47 0.08064 -0.00001 0.00000 0.00006 0.00006 0.08069 D48 -0.62166 0.00001 0.00000 -0.00014 -0.00014 -0.62180 D49 2.77215 0.00001 0.00000 -0.00014 -0.00014 2.77201 D50 -1.17171 0.00001 0.00000 0.00023 0.00023 -1.17148 D51 1.02895 -0.00001 0.00000 0.00014 0.00014 1.02909 D52 3.02088 0.00000 0.00000 0.00009 0.00009 3.02097 D53 0.58870 0.00000 0.00000 0.00028 0.00028 0.58898 D54 2.78936 -0.00002 0.00000 0.00018 0.00018 2.78955 D55 -1.50189 -0.00001 0.00000 0.00013 0.00013 -1.50176 D56 -2.98748 0.00001 0.00000 0.00005 0.00005 -2.98742 D57 -0.78681 -0.00001 0.00000 -0.00004 -0.00004 -0.78685 D58 1.20512 0.00000 0.00000 -0.00009 -0.00009 1.20503 D59 -0.00043 0.00001 0.00000 0.00024 0.00024 -0.00019 D60 -2.89130 0.00001 0.00000 0.00049 0.00049 -2.89082 D61 2.89031 0.00000 0.00000 0.00025 0.00025 2.89056 D62 -0.00057 0.00001 0.00000 0.00050 0.00050 -0.00007 D63 -1.18268 0.00001 0.00000 0.00005 0.00005 -1.18263 D64 -2.97080 0.00001 0.00000 0.00051 0.00051 -2.97028 D65 0.62177 0.00000 0.00000 -0.00026 -0.00026 0.62151 D66 1.70689 0.00000 0.00000 -0.00024 -0.00024 1.70664 D67 -0.08123 0.00000 0.00000 0.00022 0.00022 -0.08101 D68 -2.77186 -0.00001 0.00000 -0.00055 -0.00055 -2.77241 D69 -3.02087 0.00000 0.00000 0.00046 0.00046 -3.02041 D70 -1.02926 0.00000 0.00000 0.00068 0.00068 -1.02858 D71 1.17223 -0.00002 0.00000 0.00006 0.00006 1.17229 D72 1.50204 0.00001 0.00000 0.00067 0.00067 1.50271 D73 -2.78953 0.00000 0.00000 0.00089 0.00089 -2.78864 D74 -0.58804 -0.00002 0.00000 0.00027 0.00027 -0.58777 D75 -1.20398 0.00000 0.00000 -0.00015 -0.00015 -1.20413 D76 0.78764 0.00000 0.00000 0.00006 0.00006 0.78770 D77 2.98913 -0.00003 0.00000 -0.00055 -0.00055 2.98858 D78 -0.00032 -0.00001 0.00000 -0.00047 -0.00047 -0.00078 D79 -2.19227 0.00001 0.00000 -0.00035 -0.00035 -2.19263 D80 2.06227 0.00001 0.00000 -0.00031 -0.00031 2.06196 D81 -2.06216 -0.00001 0.00000 -0.00077 -0.00077 -2.06293 D82 2.02907 0.00000 0.00000 -0.00066 -0.00066 2.02841 D83 0.00043 0.00000 0.00000 -0.00062 -0.00062 -0.00019 D84 2.19341 -0.00004 0.00000 -0.00116 -0.00116 2.19225 D85 0.00145 -0.00003 0.00000 -0.00105 -0.00105 0.00041 D86 -2.02719 -0.00002 0.00000 -0.00100 -0.00100 -2.02820 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-7.154656D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4793 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4003 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2021 -DE/DX = 0.0 ! ! R4 R(1,22) 2.5236 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.398 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0802 -DE/DX = 0.0 ! ! R7 R(2,10) 2.2914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4799 -DE/DX = -0.0002 ! ! R9 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R10 R(3,13) 2.2897 -DE/DX = 0.0 ! ! R11 R(4,7) 1.4001 -DE/DX = 0.0 ! ! R12 R(4,9) 1.2021 -DE/DX = 0.0 ! ! R13 R(4,20) 2.529 -DE/DX = 0.0 ! ! R14 R(5,11) 2.8304 -DE/DX = -0.0001 ! ! R15 R(6,12) 2.8237 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3914 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0875 -DE/DX = 0.0 ! ! R18 R(10,21) 1.5145 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4031 -DE/DX = 0.0002 ! ! R20 R(11,15) 1.0877 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3916 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0877 -DE/DX = 0.0 ! ! R23 R(13,17) 1.0875 -DE/DX = 0.0 ! ! R24 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0979 -DE/DX = 0.0 ! ! R26 R(18,20) 1.0936 -DE/DX = 0.0 ! ! R27 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R28 R(21,22) 1.0934 -DE/DX = 0.0 ! ! R29 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.0747 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 130.4436 -DE/DX = 0.0 ! ! A3 A(7,1,8) 121.469 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2738 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.2354 -DE/DX = 0.0 ! ! A6 A(1,2,10) 99.3167 -DE/DX = 0.0 ! ! A7 A(3,2,5) 126.3713 -DE/DX = 0.0 ! ! A8 A(3,2,10) 106.9879 -DE/DX = 0.0 ! ! A9 A(5,2,10) 91.0491 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.2982 -DE/DX = 0.0 ! ! A11 A(2,3,6) 126.3905 -DE/DX = 0.0 ! ! A12 A(2,3,13) 106.9311 -DE/DX = 0.0 ! ! A13 A(4,3,6) 119.2767 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.1154 -DE/DX = 0.0 ! ! A15 A(6,3,13) 91.1226 -DE/DX = 0.0 ! ! A16 A(3,4,7) 108.0327 -DE/DX = 0.0001 ! ! A17 A(3,4,9) 130.4454 -DE/DX = 0.0 ! ! A18 A(7,4,9) 121.5109 -DE/DX = -0.0001 ! ! A19 A(1,7,4) 108.8212 -DE/DX = 0.0 ! ! A20 A(2,10,11) 94.8876 -DE/DX = 0.0 ! ! A21 A(2,10,14) 98.3886 -DE/DX = 0.0 ! ! A22 A(2,10,21) 99.0502 -DE/DX = 0.0 ! ! A23 A(11,10,14) 119.6422 -DE/DX = 0.0 ! ! A24 A(11,10,21) 119.336 -DE/DX = 0.0 ! ! A25 A(14,10,21) 116.0982 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5638 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.1827 -DE/DX = 0.0 ! ! A28 A(12,11,15) 119.6569 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.5884 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.6535 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.164 -DE/DX = 0.0 ! ! A32 A(3,13,12) 94.8021 -DE/DX = 0.0 ! ! A33 A(3,13,17) 98.3588 -DE/DX = 0.0 ! ! A34 A(3,13,18) 99.2201 -DE/DX = 0.0 ! ! A35 A(12,13,17) 119.6318 -DE/DX = 0.0 ! ! A36 A(12,13,18) 119.3008 -DE/DX = 0.0 ! ! A37 A(17,13,18) 116.1207 -DE/DX = 0.0 ! ! A38 A(13,18,19) 106.4155 -DE/DX = 0.0 ! ! A39 A(13,18,20) 110.8567 -DE/DX = 0.0 ! ! A40 A(13,18,21) 112.8576 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.4006 -DE/DX = 0.0 ! ! A42 A(19,18,21) 109.2003 -DE/DX = 0.0 ! ! A43 A(20,18,21) 111.6844 -DE/DX = 0.0 ! ! A44 A(10,21,18) 112.828 -DE/DX = 0.0 ! ! A45 A(10,21,22) 110.7833 -DE/DX = 0.0 ! ! A46 A(10,21,23) 106.4553 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.7101 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.2171 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.428 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -4.1991 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -156.5399 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 106.9671 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 177.1083 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 24.7676 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -71.7255 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) 7.001 -DE/DX = 0.0 ! ! D8 D(8,1,7,4) -174.1656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0931 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) -150.0673 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 105.467 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) 149.7024 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.2718 -DE/DX = 0.0 ! ! D14 D(5,2,3,13) -104.7374 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) -105.8927 -DE/DX = 0.0 ! ! D16 D(10,2,3,6) 104.1331 -DE/DX = 0.0 ! ! D17 D(10,2,3,13) -0.3325 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -169.2415 -DE/DX = 0.0 ! ! D19 D(1,2,10,14) 69.8035 -DE/DX = 0.0 ! ! D20 D(1,2,10,21) -48.4753 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) -57.849 -DE/DX = 0.0 ! ! D22 D(3,2,10,14) -178.804 -DE/DX = 0.0 ! ! D23 D(3,2,10,21) 62.9173 -DE/DX = 0.0 ! ! D24 D(5,2,10,11) 70.8897 -DE/DX = 0.0 ! ! D25 D(5,2,10,14) -50.0653 -DE/DX = 0.0 ! ! D26 D(5,2,10,21) -168.3441 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 4.3545 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -176.8641 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) 156.8515 -DE/DX = 0.0 ! ! D30 D(6,3,4,9) -24.3672 -DE/DX = 0.0 ! ! D31 D(13,3,4,7) -106.6774 -DE/DX = 0.0 ! ! D32 D(13,3,4,9) 72.1039 -DE/DX = 0.0 ! ! D33 D(2,3,13,12) 58.4482 -DE/DX = 0.0 ! ! D34 D(2,3,13,17) 179.368 -DE/DX = 0.0 ! ! D35 D(2,3,13,18) -62.2945 -DE/DX = 0.0 ! ! D36 D(4,3,13,12) 169.7718 -DE/DX = 0.0 ! ! D37 D(4,3,13,17) -69.3084 -DE/DX = 0.0 ! ! D38 D(4,3,13,18) 49.0291 -DE/DX = 0.0 ! ! D39 D(6,3,13,12) -70.3259 -DE/DX = 0.0 ! ! D40 D(6,3,13,17) 50.5939 -DE/DX = 0.0 ! ! D41 D(6,3,13,18) 168.9314 -DE/DX = 0.0 ! ! D42 D(3,4,7,1) -7.0551 -DE/DX = 0.0 ! ! D43 D(9,4,7,1) 174.0328 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) 67.6288 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) -97.9202 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) 170.1692 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) 4.6202 -DE/DX = 0.0 ! ! D48 D(21,10,11,12) -35.6185 -DE/DX = 0.0 ! ! D49 D(21,10,11,15) 158.8326 -DE/DX = 0.0 ! ! D50 D(2,10,21,18) -67.1342 -DE/DX = 0.0 ! ! D51 D(2,10,21,22) 58.9546 -DE/DX = 0.0 ! ! D52 D(2,10,21,23) 173.0837 -DE/DX = 0.0 ! ! D53 D(11,10,21,18) 33.73 -DE/DX = 0.0 ! ! D54 D(11,10,21,22) 159.8188 -DE/DX = 0.0 ! ! D55 D(11,10,21,23) -86.0521 -DE/DX = 0.0 ! ! D56 D(14,10,21,18) -171.1697 -DE/DX = 0.0 ! ! D57 D(14,10,21,22) -45.0809 -DE/DX = 0.0 ! ! D58 D(14,10,21,23) 69.0482 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -0.0244 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) -165.6595 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) 165.6023 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) -0.0327 -DE/DX = 0.0 ! ! D63 D(11,12,13,3) -67.7623 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) -170.2141 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) 35.6247 -DE/DX = 0.0 ! ! D66 D(16,12,13,3) 97.7974 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) -4.6544 -DE/DX = 0.0 ! ! D68 D(16,12,13,18) -158.8156 -DE/DX = 0.0 ! ! D69 D(3,13,18,19) -173.0833 -DE/DX = 0.0 ! ! D70 D(3,13,18,20) -58.972 -DE/DX = 0.0 ! ! D71 D(3,13,18,21) 67.1641 -DE/DX = 0.0 ! ! D72 D(12,13,18,19) 86.0603 -DE/DX = 0.0 ! ! D73 D(12,13,18,20) -159.8284 -DE/DX = 0.0 ! ! D74 D(12,13,18,21) -33.6923 -DE/DX = 0.0 ! ! D75 D(17,13,18,19) -68.983 -DE/DX = 0.0 ! ! D76 D(17,13,18,20) 45.1283 -DE/DX = 0.0 ! ! D77 D(17,13,18,21) 171.2644 -DE/DX = 0.0 ! ! D78 D(13,18,21,10) -0.0181 -DE/DX = 0.0 ! ! D79 D(13,18,21,22) -125.6079 -DE/DX = 0.0 ! ! D80 D(13,18,21,23) 118.1593 -DE/DX = 0.0 ! ! D81 D(19,18,21,10) -118.1529 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 116.2572 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) 0.0244 -DE/DX = 0.0 ! ! D84 D(20,18,21,10) 125.6731 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 0.0833 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -116.1495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013425 -0.363571 -0.024705 2 6 0 0.002987 -0.231839 1.448613 3 6 0 1.336755 -0.318588 1.858303 4 6 0 2.159148 -0.507203 0.642522 5 1 0 -0.862713 -0.541418 2.015634 6 1 0 1.693412 -0.703805 2.802273 7 8 0 1.312592 -0.428631 -0.469858 8 8 0 -0.936107 -0.394107 -0.794681 9 8 0 3.342616 -0.679330 0.520513 10 6 0 -0.611716 1.967952 1.631226 11 6 0 -0.319371 2.060461 2.988423 12 6 0 1.021284 1.974240 3.393308 13 6 0 2.000765 1.799430 2.420417 14 1 0 -1.645864 1.870955 1.309201 15 1 0 -1.111989 1.960688 3.726589 16 1 0 1.257096 1.808854 4.442179 17 1 0 3.021024 1.571080 2.719571 18 6 0 1.835442 2.471208 1.073038 19 1 0 2.246984 3.483618 1.178521 20 1 0 2.455486 1.983087 0.315910 21 6 0 0.346485 2.567521 0.623279 22 1 0 0.193651 2.128219 -0.366280 23 1 0 0.067869 3.624464 0.519831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479286 0.000000 3 C 2.317483 1.397965 0.000000 4 C 2.277257 2.318326 1.479875 0.000000 5 H 2.217183 1.080180 2.216318 3.319376 0.000000 6 H 3.319767 2.216457 1.080128 2.218126 2.679356 7 O 1.400256 2.331164 2.330886 1.400079 3.304897 8 O 1.202139 2.437334 3.494271 3.414520 2.815130 9 O 3.414671 3.494958 2.437887 1.202127 4.465333 10 C 2.921654 2.291351 3.012701 3.844687 2.551022 11 C 3.879237 2.780211 3.111238 4.270739 2.830427 12 C 4.268348 3.112162 2.777197 3.875451 3.431613 13 C 3.835904 3.010245 2.289734 2.916599 3.720609 14 H 3.072014 2.675797 3.740538 4.536322 2.632853 15 H 4.547661 3.352539 3.831701 5.128576 3.041388 16 H 5.127056 3.833882 3.347949 4.540397 3.988169 17 H 4.525683 3.738234 2.673834 3.062061 4.476784 18 C 3.557994 3.287158 2.940797 3.026724 4.152643 19 H 4.621479 4.348919 3.968298 4.027613 5.154794 20 H 3.423207 3.493375 2.988017 2.529039 4.502515 21 C 3.023362 2.938636 3.291738 3.569320 3.614736 22 H 2.523603 2.983298 3.498903 3.438940 3.730467 23 H 4.025860 3.967105 4.353072 4.632405 4.523050 6 7 8 9 10 6 H 0.000000 7 O 3.305690 0.000000 8 O 4.466359 2.272301 0.000000 9 O 2.815474 2.272594 4.485372 0.000000 10 C 3.717964 3.723053 3.401408 4.886565 0.000000 11 C 3.424489 4.562740 4.551609 5.196844 1.391405 12 C 2.823651 4.558805 5.194199 4.547853 2.402428 13 C 2.550778 3.713695 4.875826 3.399183 2.734279 14 H 4.473189 4.147965 3.171842 5.657819 1.087461 15 H 3.977959 5.403481 5.100772 6.090329 2.154268 16 H 3.032016 5.397918 6.089982 5.091160 3.379234 17 H 2.635241 4.134010 5.645424 3.162849 3.812978 18 C 3.618167 3.326103 4.402259 3.535922 2.559965 19 H 4.525210 4.346946 5.390951 4.354712 3.267162 20 H 3.739271 2.782090 4.288050 2.813774 3.337366 21 C 4.154973 3.332452 3.525180 4.419208 1.514459 22 H 4.506593 2.792891 2.796786 4.310999 2.159707 23 H 5.156147 4.353895 4.345667 5.408013 2.107383 11 12 13 14 15 11 C 0.000000 12 C 1.403112 0.000000 13 C 2.402874 1.391568 0.000000 14 H 2.148321 3.386421 3.812850 0.000000 15 H 1.087697 2.159192 3.379545 2.477264 0.000000 16 H 2.159157 1.087699 2.154217 4.271602 2.479453 17 H 3.386742 2.148354 1.087458 4.884559 4.271730 18 C 2.912152 2.508681 1.514611 3.540560 3.998663 19 H 3.447797 2.947176 2.106993 4.215689 4.482707 20 H 3.853330 3.395202 2.160891 4.221407 4.935596 21 C 2.508860 2.912112 2.560530 2.219268 3.482229 22 H 3.394381 3.852686 3.337581 2.501448 4.299342 23 H 2.947882 3.448059 3.267884 2.575807 3.800462 16 17 18 19 20 16 H 0.000000 17 H 2.476965 0.000000 18 C 3.481997 2.219663 0.000000 19 H 3.799496 2.575223 1.097939 0.000000 20 H 4.300301 2.503431 1.093600 1.743320 0.000000 21 C 3.998597 3.541256 1.558381 2.181611 2.209961 22 H 4.934996 4.222194 2.210148 2.905116 2.366928 23 H 4.482802 4.216203 2.181823 2.280845 2.904552 21 22 23 21 C 0.000000 22 H 1.093423 0.000000 23 H 1.097933 1.743491 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 1.481151 1.141659 -0.195808 2 6 0 0.411486 0.697365 -1.115975 3 6 0 0.415766 -0.700591 -1.113305 4 6 0 1.489904 -1.135579 -0.192956 5 1 0 0.124901 1.335483 -1.939058 6 1 0 0.129295 -1.343861 -1.932337 7 8 0 2.034513 0.005795 0.407783 8 8 0 1.866748 2.247431 0.075708 9 8 0 1.884952 -2.237902 0.078945 10 6 0 -1.417767 1.363540 0.092469 11 6 0 -2.337921 0.688277 -0.703360 12 6 0 -2.329749 -0.714788 -0.695252 13 6 0 -1.401609 -1.370648 0.107781 14 1 0 -1.297933 2.438715 -0.018032 15 1 0 -2.879844 1.218831 -1.483051 16 1 0 -2.865865 -1.260539 -1.468443 17 1 0 -1.270306 -2.445687 0.009723 18 6 0 -1.027316 -0.772655 1.448063 19 1 0 -1.772949 -1.134298 2.168283 20 1 0 -0.069863 -1.169034 1.797532 21 6 0 -1.036741 0.785674 1.439494 22 1 0 -0.084000 1.197807 1.783011 23 1 0 -1.786357 1.146475 2.155982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959794 0.8582395 0.6609598 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20310 -19.15158 -19.15154 -10.32744 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23039 -10.22486 -10.22428 -10.21119 Alpha occ. eigenvalues -- -10.21067 -10.20921 -10.20902 -1.12482 -1.06179 Alpha occ. eigenvalues -- -1.02264 -0.87013 -0.81603 -0.76801 -0.76790 Alpha occ. eigenvalues -- -0.68534 -0.63846 -0.62133 -0.61583 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50654 -0.50295 -0.48946 -0.46039 Alpha occ. eigenvalues -- -0.45468 -0.44227 -0.43984 -0.43599 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40831 -0.39233 -0.37142 -0.36853 Alpha occ. eigenvalues -- -0.35452 -0.34489 -0.31899 -0.29990 -0.27461 Alpha occ. eigenvalues -- -0.26316 -0.24214 Alpha virt. eigenvalues -- -0.07838 -0.05185 0.03442 0.04512 0.07079 Alpha virt. eigenvalues -- 0.09412 0.09951 0.11372 0.12205 0.12368 Alpha virt. eigenvalues -- 0.14895 0.15056 0.17158 0.17423 0.18640 Alpha virt. eigenvalues -- 0.19717 0.21331 0.21448 0.22511 0.24402 Alpha virt. eigenvalues -- 0.27119 0.27928 0.32354 0.32750 0.39011 Alpha virt. eigenvalues -- 0.40202 0.42376 0.44889 0.45786 0.46691 Alpha virt. eigenvalues -- 0.49406 0.51161 0.52317 0.53599 0.54201 Alpha virt. eigenvalues -- 0.56001 0.57672 0.58969 0.60038 0.60788 Alpha virt. eigenvalues -- 0.61613 0.63705 0.64181 0.64833 0.67742 Alpha virt. eigenvalues -- 0.69913 0.69991 0.73246 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77494 0.79628 0.80063 0.80887 0.82093 Alpha virt. eigenvalues -- 0.82595 0.83828 0.84023 0.85390 0.86173 Alpha virt. eigenvalues -- 0.86517 0.88661 0.89343 0.91078 0.93341 Alpha virt. eigenvalues -- 0.94481 0.97565 0.98533 0.99984 1.00669 Alpha virt. eigenvalues -- 1.03279 1.07049 1.07715 1.10076 1.10345 Alpha virt. eigenvalues -- 1.13350 1.16512 1.17538 1.21522 1.22903 Alpha virt. eigenvalues -- 1.24011 1.27613 1.33214 1.35488 1.38805 Alpha virt. eigenvalues -- 1.38868 1.39744 1.43774 1.47172 1.47361 Alpha virt. eigenvalues -- 1.48160 1.50624 1.51612 1.60092 1.62359 Alpha virt. eigenvalues -- 1.68603 1.70763 1.71619 1.73503 1.76208 Alpha virt. eigenvalues -- 1.77179 1.78516 1.80429 1.80982 1.83295 Alpha virt. eigenvalues -- 1.84644 1.85172 1.85201 1.87100 1.89814 Alpha virt. eigenvalues -- 1.94865 1.95137 1.95991 1.98231 1.98785 Alpha virt. eigenvalues -- 2.04129 2.04613 2.06706 2.09132 2.09879 Alpha virt. eigenvalues -- 2.14599 2.16008 2.22496 2.22950 2.25707 Alpha virt. eigenvalues -- 2.25863 2.28494 2.29274 2.30834 2.36282 Alpha virt. eigenvalues -- 2.36509 2.40347 2.42319 2.44896 2.50051 Alpha virt. eigenvalues -- 2.52785 2.55793 2.58302 2.62675 2.64364 Alpha virt. eigenvalues -- 2.65729 2.65993 2.67475 2.69544 2.70064 Alpha virt. eigenvalues -- 2.72326 2.81581 2.82334 2.90355 2.91245 Alpha virt. eigenvalues -- 2.99707 3.02491 3.09386 3.14503 3.23539 Alpha virt. eigenvalues -- 4.04727 4.11115 4.12130 4.20142 4.28942 Alpha virt. eigenvalues -- 4.29845 4.37597 4.39946 4.48914 4.55254 Alpha virt. eigenvalues -- 4.58712 4.73857 4.97466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324393 0.327532 -0.029188 -0.024489 -0.029692 0.004097 2 C 0.327532 5.385442 0.356724 -0.029060 0.365874 -0.031337 3 C -0.029188 0.356724 5.385203 0.327128 -0.031275 0.365842 4 C -0.024489 -0.029060 0.327128 4.324348 0.004077 -0.029682 5 H -0.029692 0.365874 -0.031275 0.004077 0.528101 -0.002774 6 H 0.004097 -0.031337 0.365842 -0.029682 -0.002774 0.528390 7 O 0.209221 -0.098344 -0.098047 0.208671 0.002654 0.002657 8 O 0.590307 -0.074047 0.003821 0.000011 0.000186 -0.000034 9 O -0.000022 0.003840 -0.074022 0.591202 -0.000034 0.000193 10 C -0.002041 0.099109 -0.016520 -0.000126 -0.010118 0.000912 11 C 0.000634 -0.010177 -0.028493 0.000412 -0.004708 -0.000024 12 C 0.000410 -0.028554 -0.010276 0.000620 -0.000008 -0.004701 13 C -0.000158 -0.016577 0.099355 -0.002000 0.000913 -0.010214 14 H -0.000335 -0.011737 0.001318 -0.000008 -0.000683 -0.000033 15 H -0.000021 0.000804 -0.000164 0.000006 0.000758 -0.000003 16 H 0.000006 -0.000161 0.000786 -0.000020 -0.000002 0.000782 17 H -0.000006 0.001326 -0.011877 -0.000328 -0.000033 -0.000681 18 C 0.000586 -0.009521 -0.004729 -0.004099 0.000098 0.000920 19 H -0.000060 0.000119 0.001866 0.000183 0.000005 -0.000035 20 H -0.000203 0.000928 -0.008186 0.007946 -0.000022 0.000145 21 C -0.004056 -0.004656 -0.009472 0.000602 0.000895 0.000093 22 H 0.008090 -0.008311 0.000902 -0.000189 0.000151 -0.000021 23 H 0.000189 0.001870 0.000117 -0.000058 -0.000035 0.000005 7 8 9 10 11 12 1 C 0.209221 0.590307 -0.000022 -0.002041 0.000634 0.000410 2 C -0.098344 -0.074047 0.003840 0.099109 -0.010177 -0.028554 3 C -0.098047 0.003821 -0.074022 -0.016520 -0.028493 -0.010276 4 C 0.208671 0.000011 0.591202 -0.000126 0.000412 0.000620 5 H 0.002654 0.000186 -0.000034 -0.010118 -0.004708 -0.000008 6 H 0.002657 -0.000034 0.000193 0.000912 -0.000024 -0.004701 7 O 8.376398 -0.063872 -0.063814 -0.001318 -0.000002 -0.000002 8 O -0.063872 7.999242 -0.000030 -0.000597 0.000157 0.000003 9 O -0.063814 -0.000030 7.998168 0.000013 0.000003 0.000157 10 C -0.001318 -0.000597 0.000013 4.979560 0.538783 -0.039075 11 C -0.000002 0.000157 0.000003 0.538783 4.898567 0.515000 12 C -0.000002 0.000003 0.000157 -0.039075 0.515000 4.899295 13 C -0.001395 0.000015 -0.000648 -0.022531 -0.039160 0.538575 14 H 0.000041 0.002130 0.000000 0.364997 -0.039243 0.006565 15 H 0.000000 -0.000001 0.000000 -0.048894 0.370501 -0.048001 16 H 0.000000 0.000000 -0.000001 0.005581 -0.047975 0.370465 17 H 0.000043 0.000000 0.002202 0.000205 0.006561 -0.039186 18 C 0.001267 0.000022 -0.003679 -0.033567 -0.029388 -0.031838 19 H 0.000043 -0.000001 -0.000022 0.001983 0.001712 -0.006117 20 H 0.000057 -0.000015 0.004147 0.001457 0.000808 0.003525 21 C 0.001191 -0.003833 0.000027 0.381424 -0.031794 -0.029363 22 H -0.000099 0.004436 -0.000012 -0.031135 0.003528 0.000811 23 H 0.000039 -0.000021 -0.000001 -0.038445 -0.006100 0.001708 13 14 15 16 17 18 1 C -0.000158 -0.000335 -0.000021 0.000006 -0.000006 0.000586 2 C -0.016577 -0.011737 0.000804 -0.000161 0.001326 -0.009521 3 C 0.099355 0.001318 -0.000164 0.000786 -0.011877 -0.004729 4 C -0.002000 -0.000008 0.000006 -0.000020 -0.000328 -0.004099 5 H 0.000913 -0.000683 0.000758 -0.000002 -0.000033 0.000098 6 H -0.010214 -0.000033 -0.000003 0.000782 -0.000681 0.000920 7 O -0.001395 0.000041 0.000000 0.000000 0.000043 0.001267 8 O 0.000015 0.002130 -0.000001 0.000000 0.000000 0.000022 9 O -0.000648 0.000000 0.000000 -0.000001 0.002202 -0.003679 10 C -0.022531 0.364997 -0.048894 0.005581 0.000205 -0.033567 11 C -0.039160 -0.039243 0.370501 -0.047975 0.006561 -0.029388 12 C 0.538575 0.006565 -0.048001 0.370465 -0.039186 -0.031838 13 C 4.980152 0.000205 0.005579 -0.048874 0.364947 0.381194 14 H 0.000205 0.562824 -0.006822 -0.000125 -0.000003 0.004814 15 H 0.005579 -0.006822 0.585984 -0.006819 -0.000125 -0.000145 16 H -0.048874 -0.000125 -0.006819 0.585934 -0.006819 0.005149 17 H 0.364947 -0.000003 -0.000125 -0.006819 0.562496 -0.045483 18 C 0.381194 0.004814 -0.000145 0.005149 -0.045483 5.081738 19 H -0.038398 -0.000103 -0.000004 -0.000045 -0.000822 0.376763 20 H -0.031107 -0.000129 0.000014 -0.000168 -0.000889 0.360099 21 C -0.033532 -0.045539 0.005150 -0.000143 0.004802 0.321465 22 H 0.001462 -0.000900 -0.000168 0.000014 -0.000128 -0.026235 23 H 0.001992 -0.000803 -0.000045 -0.000004 -0.000103 -0.032861 19 20 21 22 23 1 C -0.000060 -0.000203 -0.004056 0.008090 0.000189 2 C 0.000119 0.000928 -0.004656 -0.008311 0.001870 3 C 0.001866 -0.008186 -0.009472 0.000902 0.000117 4 C 0.000183 0.007946 0.000602 -0.000189 -0.000058 5 H 0.000005 -0.000022 0.000895 0.000151 -0.000035 6 H -0.000035 0.000145 0.000093 -0.000021 0.000005 7 O 0.000043 0.000057 0.001191 -0.000099 0.000039 8 O -0.000001 -0.000015 -0.003833 0.004436 -0.000021 9 O -0.000022 0.004147 0.000027 -0.000012 -0.000001 10 C 0.001983 0.001457 0.381424 -0.031135 -0.038445 11 C 0.001712 0.000808 -0.031794 0.003528 -0.006100 12 C -0.006117 0.003525 -0.029363 0.000811 0.001708 13 C -0.038398 -0.031107 -0.033532 0.001462 0.001992 14 H -0.000103 -0.000129 -0.045539 -0.000900 -0.000803 15 H -0.000004 0.000014 0.005150 -0.000168 -0.000045 16 H -0.000045 -0.000168 -0.000143 0.000014 -0.000004 17 H -0.000822 -0.000889 0.004802 -0.000128 -0.000103 18 C 0.376763 0.360099 0.321465 -0.026235 -0.032861 19 H 0.572321 -0.035926 -0.032822 0.003819 -0.012220 20 H -0.035926 0.544361 -0.026249 -0.008514 0.003829 21 C -0.032822 -0.026249 5.081450 0.359950 0.376850 22 H 0.003819 -0.008514 0.359950 0.544208 -0.035924 23 H -0.012220 0.003829 0.376850 -0.035924 0.572391 Mulliken atomic charges: 1 1 C 0.624805 2 C -0.221086 3 C -0.220815 4 C 0.624853 5 H 0.175673 6 H 0.175502 7 O -0.475389 8 O -0.457879 9 O -0.457667 10 C -0.129656 11 C -0.099603 12 C -0.100010 13 C -0.129795 14 H 0.163569 15 H 0.142416 16 H 0.142441 17 H 0.163900 18 C -0.312571 19 H 0.167763 20 H 0.184091 21 C -0.312438 22 H 0.184268 23 H 0.167630 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624805 2 C -0.045413 3 C -0.045314 4 C 0.624853 7 O -0.475389 8 O -0.457879 9 O -0.457667 10 C 0.033913 11 C 0.042814 12 C 0.042430 13 C 0.034105 18 C 0.039283 21 C 0.039460 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1897.1646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3007 Y= -0.0189 Z= -1.6333 Tot= 5.5467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4023 YY= -81.7952 ZZ= -68.4261 XY= 0.0155 XZ= -1.7965 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1944 YY= -4.5874 ZZ= 8.7818 XY= 0.0155 XZ= -1.7965 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6216 YYY= -0.2440 ZZZ= 0.8656 XYY= -26.9110 XXY= 0.2170 XXZ= -10.8037 XZZ= 0.2361 YZZ= 0.0173 YYZ= -4.0889 XYZ= -0.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.6718 YYYY= -844.9149 ZZZZ= -410.7825 XXXY= 0.4070 XXXZ= 8.3547 YYYX= -0.0964 YYYZ= 0.0437 ZZZX= 4.1763 ZZZY= -0.0790 XXYY= -374.4793 XXZZ= -253.5224 YYZZ= -189.1775 XXYZ= 0.1166 YYXZ= 0.9384 ZZXY= -0.0195 N-N= 8.142727707900D+02 E-N=-3.055899115679D+03 KE= 6.071046768486D+02 B after Tr= 1.682317 1.663252 2.229645 Rot= 0.384891 0.664764 -0.616535 -0.172721 Ang= 134.73 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,4,D2,0 H,3,B5,2,A4,1,D3,0 O,4,B6,3,A5,2,D4,0 O,1,B7,7,A6,4,D5,0 O,4,B8,3,A7,2,D6,0 C,7,B9,4,A8,3,D7,0 C,1,B10,8,A9,10,D8,0 C,2,B11,1,A10,11,D9,0 C,2,B12,1,A11,11,D10,0 H,10,B13,7,A12,4,D11,0 H,8,B14,1,A13,11,D12,0 H,12,B15,2,A14,1,D13,0 H,13,B16,2,A15,1,D14,0 C,3,B17,2,A16,1,D15,0 H,18,B18,3,A17,2,D16,0 H,18,B19,3,A18,2,D17,0 C,4,B20,3,A19,2,D18,0 H,21,B21,4,A20,3,D19,0 H,21,B22,4,A21,3,D20,0 Variables: B1=1.47928633 B2=1.39796507 B3=1.47987531 B4=1.08018034 B5=1.0801275 B6=1.40007891 B7=1.20213894 B8=1.20212686 B9=3.72305347 B10=3.87923666 B11=3.11216182 B12=3.01024469 B13=1.08746105 B14=5.10077216 B15=1.08769885 B16=1.08745785 B17=2.94079699 B18=1.09793887 B19=1.09359972 B20=3.56931992 B21=1.09342254 B22=1.09793301 A1=107.27384529 A2=107.29816428 A3=119.23544062 A4=126.39054098 A5=108.03268282 A6=121.46904915 A7=130.44542264 A8=84.27619142 A9=116.92605805 A10=133.55916015 A11=112.89125656 A12=105.48525316 A13=56.42705197 A14=124.45207771 A15=124.73374544 A16=91.41341819 A17=155.87588962 A18=81.81262608 A19=67.1958547 A20=74.32194614 A21=163.46614887 D1=-0.09314621 D2=-152.280205 D3=-150.06732983 D4=4.35453146 D5=-174.16559705 D6=-176.86413706 D7=32.03861394 D8=10.96354618 D9=-35.21212821 D10=-54.74973922 D11=-150.1769083 D12=-10.97880193 D13=-159.42459198 D14=-93.33675628 D15=78.70855835 D16=138.5056743 D17=-111.91126978 D18=61.17753686 D19=-133.62100974 D20=134.92161621 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\16-Feb-20 12\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\ \jg_regio_exo_dft_ts\\0,1\C,-0.0134252929,-0.3635711474,-0.0247046501\ C,0.0029874392,-0.2318390938,1.4486131462\C,1.3367546425,-0.318587653, 1.8583033612\C,2.1591482416,-0.5072027666,0.6425221083\H,-0.8627133304 ,-0.5414183198,2.0156338289\H,1.6934122609,-0.7038054918,2.8022726322\ O,1.3125922865,-0.4286306987,-0.4698583995\O,-0.9361070709,-0.39410696 01,-0.7946812241\O,3.3426157051,-0.6793295821,0.5205134809\C,-0.611715 7179,1.9679524537,1.6312258588\C,-0.3193714778,2.0604613553,2.98842336 74\C,1.0212836558,1.9742399181,3.3933083471\C,2.0007653703,1.799429830 1,2.4204171299\H,-1.6458642807,1.870955038,1.3092013312\H,-1.111988735 6,1.9606877563,3.7265889624\H,1.257096119,1.8088537461,4.4421785421\H, 3.0210242348,1.5710800538,2.7195706102\C,1.8354417054,2.4712075441,1.0 730384838\H,2.2469843416,3.4836184129,1.1785214248\H,2.4554864948,1.98 30872575,0.3159100964\C,0.3464850167,2.5675210292,0.6232794445\H,0.193 6511997,2.1282193186,-0.3662803939\H,0.0678686329,3.6244638802,0.51983 08515\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.6793088\RMSD=5.369e- 09\RMSF=7.234e-05\Dipole=-0.4900392,1.0904339,1.825655\Quadrupole=-2.8 574948,2.6465027,0.2109922,1.817546,-1.4106603,-4.5690841\PG=C01 [X(C1 0H10O3)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 2 hours 37 minutes 47.0 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 18:25:13 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; ------------------- jg_regio_exo_dft_ts ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0134252929,-0.3635711474,-0.0247046501 C,0,0.0029874392,-0.2318390938,1.4486131462 C,0,1.3367546425,-0.318587653,1.8583033612 C,0,2.1591482416,-0.5072027666,0.6425221083 H,0,-0.8627133304,-0.5414183198,2.0156338289 H,0,1.6934122609,-0.7038054918,2.8022726322 O,0,1.3125922865,-0.4286306987,-0.4698583995 O,0,-0.9361070709,-0.3941069601,-0.7946812241 O,0,3.3426157051,-0.6793295821,0.5205134809 C,0,-0.6117157179,1.9679524537,1.6312258588 C,0,-0.3193714778,2.0604613553,2.9884233674 C,0,1.0212836558,1.9742399181,3.3933083471 C,0,2.0007653703,1.7994298301,2.4204171299 H,0,-1.6458642807,1.870955038,1.3092013312 H,0,-1.1119887356,1.9606877563,3.7265889624 H,0,1.257096119,1.8088537461,4.4421785421 H,0,3.0210242348,1.5710800538,2.7195706102 C,0,1.8354417054,2.4712075441,1.0730384838 H,0,2.2469843416,3.4836184129,1.1785214248 H,0,2.4554864948,1.9830872575,0.3159100964 C,0,0.3464850167,2.5675210292,0.6232794445 H,0,0.1936511997,2.1282193186,-0.3662803939 H,0,0.0678686329,3.6244638802,0.5198308515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4793 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4003 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2021 calculate D2E/DX2 analytically ! ! R4 R(1,22) 2.5236 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0802 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.2914 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4799 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0801 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.2897 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.4001 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.2021 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.529 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.8304 calculate D2E/DX2 analytically ! ! R15 R(6,12) 2.8237 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3914 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(10,21) 1.5145 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4031 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.0877 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3916 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0877 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.0875 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0979 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.5584 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.0934 calculate D2E/DX2 analytically ! ! R29 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 108.0747 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 130.4436 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 121.469 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.2738 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 119.2354 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 99.3167 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 126.3713 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 106.9879 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 91.0491 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.2982 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 126.3905 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 106.9311 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 119.2767 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.1154 calculate D2E/DX2 analytically ! ! A15 A(6,3,13) 91.1226 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 108.0327 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 130.4454 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 121.5109 calculate D2E/DX2 analytically ! ! A19 A(1,7,4) 108.8212 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 94.8876 calculate D2E/DX2 analytically ! ! A21 A(2,10,14) 98.3886 calculate D2E/DX2 analytically ! ! A22 A(2,10,21) 99.0502 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 119.6422 calculate D2E/DX2 analytically ! ! A24 A(11,10,21) 119.336 calculate D2E/DX2 analytically ! ! A25 A(14,10,21) 116.0982 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5638 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.1827 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 119.6569 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.5884 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 119.6535 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 120.164 calculate D2E/DX2 analytically ! ! A32 A(3,13,12) 94.8021 calculate D2E/DX2 analytically ! ! A33 A(3,13,17) 98.3588 calculate D2E/DX2 analytically ! ! A34 A(3,13,18) 99.2201 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 119.6318 calculate D2E/DX2 analytically ! ! A36 A(12,13,18) 119.3008 calculate D2E/DX2 analytically ! ! A37 A(17,13,18) 116.1207 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 106.4155 calculate D2E/DX2 analytically ! ! A39 A(13,18,20) 110.8567 calculate D2E/DX2 analytically ! ! A40 A(13,18,21) 112.8576 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 105.4006 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 109.2003 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 111.6844 calculate D2E/DX2 analytically ! ! A44 A(10,21,18) 112.828 calculate D2E/DX2 analytically ! ! A45 A(10,21,22) 110.7833 calculate D2E/DX2 analytically ! ! A46 A(10,21,23) 106.4553 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.7101 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.2171 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 105.428 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -4.1991 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -156.5399 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 106.9671 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 177.1083 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 24.7676 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) -71.7255 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,4) 7.001 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,4) -174.1656 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0931 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) -150.0673 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 105.467 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,4) 149.7024 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.2718 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,13) -104.7374 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) -105.8927 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,6) 104.1331 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,13) -0.3325 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) -169.2415 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,14) 69.8035 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,21) -48.4753 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,11) -57.849 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,14) -178.804 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,21) 62.9173 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,11) 70.8897 calculate D2E/DX2 analytically ! ! D25 D(5,2,10,14) -50.0653 calculate D2E/DX2 analytically ! ! D26 D(5,2,10,21) -168.3441 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 4.3545 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -176.8641 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,7) 156.8515 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,9) -24.3672 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,7) -106.6774 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,9) 72.1039 calculate D2E/DX2 analytically ! ! D33 D(2,3,13,12) 58.4482 calculate D2E/DX2 analytically ! ! D34 D(2,3,13,17) 179.368 calculate D2E/DX2 analytically ! ! D35 D(2,3,13,18) -62.2945 calculate D2E/DX2 analytically ! ! D36 D(4,3,13,12) 169.7718 calculate D2E/DX2 analytically ! ! D37 D(4,3,13,17) -69.3084 calculate D2E/DX2 analytically ! ! D38 D(4,3,13,18) 49.0291 calculate D2E/DX2 analytically ! ! D39 D(6,3,13,12) -70.3259 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,17) 50.5939 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,18) 168.9314 calculate D2E/DX2 analytically ! ! D42 D(3,4,7,1) -7.0551 calculate D2E/DX2 analytically ! ! D43 D(9,4,7,1) 174.0328 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,12) 67.6288 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,15) -97.9202 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,12) 170.1692 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,15) 4.6202 calculate D2E/DX2 analytically ! ! D48 D(21,10,11,12) -35.6185 calculate D2E/DX2 analytically ! ! D49 D(21,10,11,15) 158.8326 calculate D2E/DX2 analytically ! ! D50 D(2,10,21,18) -67.1342 calculate D2E/DX2 analytically ! ! D51 D(2,10,21,22) 58.9546 calculate D2E/DX2 analytically ! ! D52 D(2,10,21,23) 173.0837 calculate D2E/DX2 analytically ! ! D53 D(11,10,21,18) 33.73 calculate D2E/DX2 analytically ! ! D54 D(11,10,21,22) 159.8188 calculate D2E/DX2 analytically ! ! D55 D(11,10,21,23) -86.0521 calculate D2E/DX2 analytically ! ! D56 D(14,10,21,18) -171.1697 calculate D2E/DX2 analytically ! ! D57 D(14,10,21,22) -45.0809 calculate D2E/DX2 analytically ! ! D58 D(14,10,21,23) 69.0482 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -0.0244 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,16) -165.6595 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) 165.6023 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) -0.0327 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,3) -67.7623 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) -170.2141 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) 35.6247 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,3) 97.7974 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) -4.6544 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,18) -158.8156 calculate D2E/DX2 analytically ! ! D69 D(3,13,18,19) -173.0833 calculate D2E/DX2 analytically ! ! D70 D(3,13,18,20) -58.972 calculate D2E/DX2 analytically ! ! D71 D(3,13,18,21) 67.1641 calculate D2E/DX2 analytically ! ! D72 D(12,13,18,19) 86.0603 calculate D2E/DX2 analytically ! ! D73 D(12,13,18,20) -159.8284 calculate D2E/DX2 analytically ! ! D74 D(12,13,18,21) -33.6923 calculate D2E/DX2 analytically ! ! D75 D(17,13,18,19) -68.983 calculate D2E/DX2 analytically ! ! D76 D(17,13,18,20) 45.1283 calculate D2E/DX2 analytically ! ! D77 D(17,13,18,21) 171.2644 calculate D2E/DX2 analytically ! ! D78 D(13,18,21,10) -0.0181 calculate D2E/DX2 analytically ! ! D79 D(13,18,21,22) -125.6079 calculate D2E/DX2 analytically ! ! D80 D(13,18,21,23) 118.1593 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,10) -118.1529 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 116.2572 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) 0.0244 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,10) 125.6731 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 0.0833 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -116.1495 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 -0.013425 -0.363571 -0.024705 2 6 0 0.002987 -0.231839 1.448613 3 6 0 1.336755 -0.318588 1.858303 4 6 0 2.159148 -0.507203 0.642522 5 1 0 -0.862713 -0.541418 2.015634 6 1 0 1.693412 -0.703805 2.802273 7 8 0 1.312592 -0.428631 -0.469858 8 8 0 -0.936107 -0.394107 -0.794681 9 8 0 3.342616 -0.679330 0.520513 10 6 0 -0.611716 1.967952 1.631226 11 6 0 -0.319371 2.060461 2.988423 12 6 0 1.021284 1.974240 3.393308 13 6 0 2.000765 1.799430 2.420417 14 1 0 -1.645864 1.870955 1.309201 15 1 0 -1.111989 1.960688 3.726589 16 1 0 1.257096 1.808854 4.442179 17 1 0 3.021024 1.571080 2.719571 18 6 0 1.835442 2.471208 1.073038 19 1 0 2.246984 3.483618 1.178521 20 1 0 2.455486 1.983087 0.315910 21 6 0 0.346485 2.567521 0.623279 22 1 0 0.193651 2.128219 -0.366280 23 1 0 0.067869 3.624464 0.519831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479286 0.000000 3 C 2.317483 1.397965 0.000000 4 C 2.277257 2.318326 1.479875 0.000000 5 H 2.217183 1.080180 2.216318 3.319376 0.000000 6 H 3.319767 2.216457 1.080128 2.218126 2.679356 7 O 1.400256 2.331164 2.330886 1.400079 3.304897 8 O 1.202139 2.437334 3.494271 3.414520 2.815130 9 O 3.414671 3.494958 2.437887 1.202127 4.465333 10 C 2.921654 2.291351 3.012701 3.844687 2.551022 11 C 3.879237 2.780211 3.111238 4.270739 2.830427 12 C 4.268348 3.112162 2.777197 3.875451 3.431613 13 C 3.835904 3.010245 2.289734 2.916599 3.720609 14 H 3.072014 2.675797 3.740538 4.536322 2.632853 15 H 4.547661 3.352539 3.831701 5.128576 3.041388 16 H 5.127056 3.833882 3.347949 4.540397 3.988169 17 H 4.525683 3.738234 2.673834 3.062061 4.476784 18 C 3.557994 3.287158 2.940797 3.026724 4.152643 19 H 4.621479 4.348919 3.968298 4.027613 5.154794 20 H 3.423207 3.493375 2.988017 2.529039 4.502515 21 C 3.023362 2.938636 3.291738 3.569320 3.614736 22 H 2.523603 2.983298 3.498903 3.438940 3.730467 23 H 4.025860 3.967105 4.353072 4.632405 4.523050 6 7 8 9 10 6 H 0.000000 7 O 3.305690 0.000000 8 O 4.466359 2.272301 0.000000 9 O 2.815474 2.272594 4.485372 0.000000 10 C 3.717964 3.723053 3.401408 4.886565 0.000000 11 C 3.424489 4.562740 4.551609 5.196844 1.391405 12 C 2.823651 4.558805 5.194199 4.547853 2.402428 13 C 2.550778 3.713695 4.875826 3.399183 2.734279 14 H 4.473189 4.147965 3.171842 5.657819 1.087461 15 H 3.977959 5.403481 5.100772 6.090329 2.154268 16 H 3.032016 5.397918 6.089982 5.091160 3.379234 17 H 2.635241 4.134010 5.645424 3.162849 3.812978 18 C 3.618167 3.326103 4.402259 3.535922 2.559965 19 H 4.525210 4.346946 5.390951 4.354712 3.267162 20 H 3.739271 2.782090 4.288050 2.813774 3.337366 21 C 4.154973 3.332452 3.525180 4.419208 1.514459 22 H 4.506593 2.792891 2.796786 4.310999 2.159707 23 H 5.156147 4.353895 4.345667 5.408013 2.107383 11 12 13 14 15 11 C 0.000000 12 C 1.403112 0.000000 13 C 2.402874 1.391568 0.000000 14 H 2.148321 3.386421 3.812850 0.000000 15 H 1.087697 2.159192 3.379545 2.477264 0.000000 16 H 2.159157 1.087699 2.154217 4.271602 2.479453 17 H 3.386742 2.148354 1.087458 4.884559 4.271730 18 C 2.912152 2.508681 1.514611 3.540560 3.998663 19 H 3.447797 2.947176 2.106993 4.215689 4.482707 20 H 3.853330 3.395202 2.160891 4.221407 4.935596 21 C 2.508860 2.912112 2.560530 2.219268 3.482229 22 H 3.394381 3.852686 3.337581 2.501448 4.299342 23 H 2.947882 3.448059 3.267884 2.575807 3.800462 16 17 18 19 20 16 H 0.000000 17 H 2.476965 0.000000 18 C 3.481997 2.219663 0.000000 19 H 3.799496 2.575223 1.097939 0.000000 20 H 4.300301 2.503431 1.093600 1.743320 0.000000 21 C 3.998597 3.541256 1.558381 2.181611 2.209961 22 H 4.934996 4.222194 2.210148 2.905116 2.366928 23 H 4.482802 4.216203 2.181823 2.280845 2.904552 21 22 23 21 C 0.000000 22 H 1.093423 0.000000 23 H 1.097933 1.743491 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 1.481151 1.141659 -0.195808 2 6 0 0.411486 0.697365 -1.115975 3 6 0 0.415766 -0.700591 -1.113305 4 6 0 1.489904 -1.135579 -0.192956 5 1 0 0.124901 1.335483 -1.939058 6 1 0 0.129295 -1.343861 -1.932337 7 8 0 2.034513 0.005795 0.407783 8 8 0 1.866748 2.247431 0.075708 9 8 0 1.884952 -2.237902 0.078945 10 6 0 -1.417767 1.363540 0.092469 11 6 0 -2.337921 0.688277 -0.703360 12 6 0 -2.329749 -0.714788 -0.695252 13 6 0 -1.401609 -1.370648 0.107781 14 1 0 -1.297933 2.438715 -0.018032 15 1 0 -2.879844 1.218831 -1.483051 16 1 0 -2.865865 -1.260539 -1.468443 17 1 0 -1.270306 -2.445687 0.009723 18 6 0 -1.027316 -0.772655 1.448063 19 1 0 -1.772949 -1.134298 2.168283 20 1 0 -0.069863 -1.169034 1.797532 21 6 0 -1.036741 0.785674 1.439494 22 1 0 -0.084000 1.197807 1.783011 23 1 0 -1.786357 1.146475 2.155982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959794 0.8582395 0.6609598 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2727707900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679308759 A.U. after 1 cycles Convg = 0.3834D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.24D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.07D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 5.18D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-08 1.20D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.20D-12 4.52D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.46D-15 1.04D-08. Inverted reduced A of dimension 414 with in-core refinement. Isotropic polarizability for W= 0.000000 111.59 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20310 -19.15158 -19.15154 -10.32744 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23039 -10.22486 -10.22428 -10.21119 Alpha occ. eigenvalues -- -10.21067 -10.20921 -10.20902 -1.12482 -1.06179 Alpha occ. eigenvalues -- -1.02264 -0.87013 -0.81603 -0.76801 -0.76790 Alpha occ. eigenvalues -- -0.68534 -0.63846 -0.62133 -0.61583 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50654 -0.50295 -0.48946 -0.46039 Alpha occ. eigenvalues -- -0.45468 -0.44227 -0.43984 -0.43599 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40831 -0.39233 -0.37142 -0.36853 Alpha occ. eigenvalues -- -0.35452 -0.34489 -0.31899 -0.29990 -0.27461 Alpha occ. eigenvalues -- -0.26316 -0.24214 Alpha virt. eigenvalues -- -0.07838 -0.05185 0.03442 0.04512 0.07079 Alpha virt. eigenvalues -- 0.09412 0.09951 0.11372 0.12205 0.12368 Alpha virt. eigenvalues -- 0.14895 0.15056 0.17158 0.17423 0.18640 Alpha virt. eigenvalues -- 0.19717 0.21331 0.21448 0.22511 0.24402 Alpha virt. eigenvalues -- 0.27119 0.27928 0.32354 0.32750 0.39011 Alpha virt. eigenvalues -- 0.40202 0.42376 0.44889 0.45786 0.46691 Alpha virt. eigenvalues -- 0.49406 0.51161 0.52317 0.53599 0.54201 Alpha virt. eigenvalues -- 0.56001 0.57672 0.58969 0.60038 0.60788 Alpha virt. eigenvalues -- 0.61613 0.63705 0.64181 0.64833 0.67742 Alpha virt. eigenvalues -- 0.69913 0.69991 0.73246 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77494 0.79628 0.80063 0.80887 0.82093 Alpha virt. eigenvalues -- 0.82595 0.83828 0.84023 0.85390 0.86173 Alpha virt. eigenvalues -- 0.86517 0.88661 0.89343 0.91078 0.93341 Alpha virt. eigenvalues -- 0.94481 0.97565 0.98533 0.99984 1.00669 Alpha virt. eigenvalues -- 1.03279 1.07049 1.07715 1.10076 1.10345 Alpha virt. eigenvalues -- 1.13350 1.16512 1.17538 1.21522 1.22903 Alpha virt. eigenvalues -- 1.24011 1.27613 1.33214 1.35488 1.38805 Alpha virt. eigenvalues -- 1.38868 1.39744 1.43774 1.47172 1.47361 Alpha virt. eigenvalues -- 1.48160 1.50624 1.51612 1.60092 1.62359 Alpha virt. eigenvalues -- 1.68603 1.70763 1.71619 1.73503 1.76208 Alpha virt. eigenvalues -- 1.77179 1.78516 1.80429 1.80982 1.83295 Alpha virt. eigenvalues -- 1.84644 1.85172 1.85201 1.87100 1.89814 Alpha virt. eigenvalues -- 1.94865 1.95137 1.95991 1.98231 1.98785 Alpha virt. eigenvalues -- 2.04129 2.04613 2.06706 2.09132 2.09879 Alpha virt. eigenvalues -- 2.14599 2.16008 2.22496 2.22950 2.25707 Alpha virt. eigenvalues -- 2.25863 2.28494 2.29274 2.30834 2.36282 Alpha virt. eigenvalues -- 2.36509 2.40347 2.42319 2.44896 2.50051 Alpha virt. eigenvalues -- 2.52785 2.55793 2.58302 2.62675 2.64364 Alpha virt. eigenvalues -- 2.65729 2.65993 2.67475 2.69544 2.70064 Alpha virt. eigenvalues -- 2.72326 2.81581 2.82334 2.90355 2.91245 Alpha virt. eigenvalues -- 2.99707 3.02491 3.09386 3.14503 3.23539 Alpha virt. eigenvalues -- 4.04727 4.11115 4.12130 4.20142 4.28942 Alpha virt. eigenvalues -- 4.29845 4.37597 4.39946 4.48914 4.55254 Alpha virt. eigenvalues -- 4.58712 4.73857 4.97466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324393 0.327532 -0.029188 -0.024489 -0.029692 0.004097 2 C 0.327532 5.385443 0.356724 -0.029060 0.365874 -0.031337 3 C -0.029188 0.356724 5.385203 0.327128 -0.031275 0.365842 4 C -0.024489 -0.029060 0.327128 4.324348 0.004077 -0.029682 5 H -0.029692 0.365874 -0.031275 0.004077 0.528100 -0.002774 6 H 0.004097 -0.031337 0.365842 -0.029682 -0.002774 0.528390 7 O 0.209221 -0.098344 -0.098047 0.208671 0.002654 0.002657 8 O 0.590307 -0.074047 0.003821 0.000011 0.000186 -0.000034 9 O -0.000022 0.003840 -0.074022 0.591202 -0.000034 0.000193 10 C -0.002041 0.099109 -0.016520 -0.000126 -0.010118 0.000912 11 C 0.000634 -0.010177 -0.028493 0.000412 -0.004708 -0.000024 12 C 0.000410 -0.028554 -0.010276 0.000620 -0.000008 -0.004701 13 C -0.000158 -0.016577 0.099355 -0.002000 0.000913 -0.010214 14 H -0.000335 -0.011737 0.001318 -0.000008 -0.000683 -0.000033 15 H -0.000021 0.000804 -0.000164 0.000006 0.000758 -0.000003 16 H 0.000006 -0.000161 0.000786 -0.000020 -0.000002 0.000782 17 H -0.000006 0.001326 -0.011877 -0.000328 -0.000033 -0.000681 18 C 0.000586 -0.009521 -0.004729 -0.004099 0.000098 0.000920 19 H -0.000060 0.000119 0.001866 0.000183 0.000005 -0.000035 20 H -0.000203 0.000928 -0.008186 0.007946 -0.000022 0.000145 21 C -0.004056 -0.004656 -0.009472 0.000602 0.000895 0.000093 22 H 0.008090 -0.008311 0.000902 -0.000189 0.000151 -0.000021 23 H 0.000189 0.001870 0.000117 -0.000058 -0.000035 0.000005 7 8 9 10 11 12 1 C 0.209221 0.590307 -0.000022 -0.002041 0.000634 0.000410 2 C -0.098344 -0.074047 0.003840 0.099109 -0.010177 -0.028554 3 C -0.098047 0.003821 -0.074022 -0.016520 -0.028493 -0.010276 4 C 0.208671 0.000011 0.591202 -0.000126 0.000412 0.000620 5 H 0.002654 0.000186 -0.000034 -0.010118 -0.004708 -0.000008 6 H 0.002657 -0.000034 0.000193 0.000912 -0.000024 -0.004701 7 O 8.376398 -0.063872 -0.063814 -0.001318 -0.000002 -0.000002 8 O -0.063872 7.999243 -0.000030 -0.000597 0.000157 0.000003 9 O -0.063814 -0.000030 7.998167 0.000013 0.000003 0.000157 10 C -0.001318 -0.000597 0.000013 4.979561 0.538783 -0.039075 11 C -0.000002 0.000157 0.000003 0.538783 4.898566 0.515000 12 C -0.000002 0.000003 0.000157 -0.039075 0.515000 4.899295 13 C -0.001395 0.000015 -0.000648 -0.022531 -0.039160 0.538575 14 H 0.000041 0.002130 0.000000 0.364997 -0.039243 0.006565 15 H 0.000000 -0.000001 0.000000 -0.048894 0.370501 -0.048001 16 H 0.000000 0.000000 -0.000001 0.005581 -0.047975 0.370465 17 H 0.000043 0.000000 0.002202 0.000205 0.006561 -0.039186 18 C 0.001267 0.000022 -0.003679 -0.033567 -0.029388 -0.031838 19 H 0.000043 -0.000001 -0.000022 0.001983 0.001712 -0.006117 20 H 0.000057 -0.000015 0.004147 0.001457 0.000808 0.003525 21 C 0.001191 -0.003833 0.000027 0.381424 -0.031794 -0.029363 22 H -0.000099 0.004436 -0.000012 -0.031135 0.003528 0.000811 23 H 0.000039 -0.000021 -0.000001 -0.038445 -0.006100 0.001708 13 14 15 16 17 18 1 C -0.000158 -0.000335 -0.000021 0.000006 -0.000006 0.000586 2 C -0.016577 -0.011737 0.000804 -0.000161 0.001326 -0.009521 3 C 0.099355 0.001318 -0.000164 0.000786 -0.011877 -0.004729 4 C -0.002000 -0.000008 0.000006 -0.000020 -0.000328 -0.004099 5 H 0.000913 -0.000683 0.000758 -0.000002 -0.000033 0.000098 6 H -0.010214 -0.000033 -0.000003 0.000782 -0.000681 0.000920 7 O -0.001395 0.000041 0.000000 0.000000 0.000043 0.001267 8 O 0.000015 0.002130 -0.000001 0.000000 0.000000 0.000022 9 O -0.000648 0.000000 0.000000 -0.000001 0.002202 -0.003679 10 C -0.022531 0.364997 -0.048894 0.005581 0.000205 -0.033567 11 C -0.039160 -0.039243 0.370501 -0.047975 0.006561 -0.029388 12 C 0.538575 0.006565 -0.048001 0.370465 -0.039186 -0.031838 13 C 4.980151 0.000205 0.005579 -0.048874 0.364947 0.381194 14 H 0.000205 0.562824 -0.006822 -0.000125 -0.000003 0.004814 15 H 0.005579 -0.006822 0.585984 -0.006819 -0.000125 -0.000145 16 H -0.048874 -0.000125 -0.006819 0.585934 -0.006819 0.005149 17 H 0.364947 -0.000003 -0.000125 -0.006819 0.562497 -0.045483 18 C 0.381194 0.004814 -0.000145 0.005149 -0.045483 5.081738 19 H -0.038398 -0.000103 -0.000004 -0.000045 -0.000822 0.376763 20 H -0.031107 -0.000129 0.000014 -0.000168 -0.000889 0.360099 21 C -0.033532 -0.045540 0.005150 -0.000143 0.004802 0.321465 22 H 0.001462 -0.000900 -0.000168 0.000014 -0.000128 -0.026235 23 H 0.001992 -0.000803 -0.000045 -0.000004 -0.000103 -0.032861 19 20 21 22 23 1 C -0.000060 -0.000203 -0.004056 0.008090 0.000189 2 C 0.000119 0.000928 -0.004656 -0.008311 0.001870 3 C 0.001866 -0.008186 -0.009472 0.000902 0.000117 4 C 0.000183 0.007946 0.000602 -0.000189 -0.000058 5 H 0.000005 -0.000022 0.000895 0.000151 -0.000035 6 H -0.000035 0.000145 0.000093 -0.000021 0.000005 7 O 0.000043 0.000057 0.001191 -0.000099 0.000039 8 O -0.000001 -0.000015 -0.003833 0.004436 -0.000021 9 O -0.000022 0.004147 0.000027 -0.000012 -0.000001 10 C 0.001983 0.001457 0.381424 -0.031135 -0.038445 11 C 0.001712 0.000808 -0.031794 0.003528 -0.006100 12 C -0.006117 0.003525 -0.029363 0.000811 0.001708 13 C -0.038398 -0.031107 -0.033532 0.001462 0.001992 14 H -0.000103 -0.000129 -0.045540 -0.000900 -0.000803 15 H -0.000004 0.000014 0.005150 -0.000168 -0.000045 16 H -0.000045 -0.000168 -0.000143 0.000014 -0.000004 17 H -0.000822 -0.000889 0.004802 -0.000128 -0.000103 18 C 0.376763 0.360099 0.321465 -0.026235 -0.032861 19 H 0.572321 -0.035926 -0.032822 0.003819 -0.012220 20 H -0.035926 0.544361 -0.026249 -0.008514 0.003829 21 C -0.032822 -0.026249 5.081450 0.359950 0.376850 22 H 0.003819 -0.008514 0.359950 0.544208 -0.035924 23 H -0.012220 0.003829 0.376850 -0.035924 0.572391 Mulliken atomic charges: 1 1 C 0.624805 2 C -0.221086 3 C -0.220815 4 C 0.624853 5 H 0.175673 6 H 0.175502 7 O -0.475389 8 O -0.457880 9 O -0.457666 10 C -0.129656 11 C -0.099602 12 C -0.100011 13 C -0.129794 14 H 0.163569 15 H 0.142416 16 H 0.142441 17 H 0.163900 18 C -0.312571 19 H 0.167763 20 H 0.184091 21 C -0.312438 22 H 0.184268 23 H 0.167630 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624805 2 C -0.045414 3 C -0.045313 4 C 0.624853 7 O -0.475389 8 O -0.457880 9 O -0.457666 10 C 0.033912 11 C 0.042814 12 C 0.042430 13 C 0.034106 18 C 0.039283 21 C 0.039460 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.096374 2 C -0.130405 3 C -0.129039 4 C 1.096886 5 H 0.019906 6 H 0.019684 7 O -0.751455 8 O -0.700387 9 O -0.700609 10 C 0.073809 11 C -0.068918 12 C -0.067771 13 C 0.072482 14 H 0.003682 15 H 0.031965 16 H 0.031914 17 H 0.004096 18 C 0.047400 19 H -0.011257 20 H 0.012587 21 C 0.047749 22 H 0.012707 23 H -0.011398 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.096374 2 C -0.110500 3 C -0.109355 4 C 1.096886 5 H 0.000000 6 H 0.000000 7 O -0.751455 8 O -0.700387 9 O -0.700609 10 C 0.077491 11 C -0.036953 12 C -0.035857 13 C 0.076578 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.048730 19 H 0.000000 20 H 0.000000 21 C 0.049058 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.1646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3007 Y= -0.0189 Z= -1.6333 Tot= 5.5467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4023 YY= -81.7952 ZZ= -68.4261 XY= 0.0154 XZ= -1.7964 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1944 YY= -4.5874 ZZ= 8.7818 XY= 0.0154 XZ= -1.7964 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6217 YYY= -0.2441 ZZZ= 0.8656 XYY= -26.9110 XXY= 0.2170 XXZ= -10.8037 XZZ= 0.2361 YZZ= 0.0173 YYZ= -4.0889 XYZ= -0.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.6718 YYYY= -844.9149 ZZZZ= -410.7825 XXXY= 0.4070 XXXZ= 8.3547 YYYX= -0.0965 YYYZ= 0.0437 ZZZX= 4.1763 ZZZY= -0.0790 XXYY= -374.4793 XXZZ= -253.5224 YYZZ= -189.1775 XXYZ= 0.1166 YYXZ= 0.9384 ZZXY= -0.0195 N-N= 8.142727707900D+02 E-N=-3.055899110674D+03 KE= 6.071046748026D+02 Exact polarizability: 125.187 -0.033 122.732 4.391 -0.032 86.860 Approx polarizability: 224.859 -0.084 242.519 7.439 -0.186 134.580 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 --- -448.5735 -14.3893 -11.4407 -0.0009 -0.0007 -0.0006 Low frequencies --- 2.8350 53.7256 109.1871 ****** 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 -- -448.5735 53.5845 109.1824 Red. masses -- 7.7851 4.6210 5.8934 Frc consts -- 0.9230 0.0078 0.0414 IR Inten -- 5.4941 0.4118 0.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 2 6 0.29 -0.08 -0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 3 6 0.29 0.08 -0.24 -0.02 0.02 -0.03 0.05 -0.09 -0.01 4 6 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 5 1 -0.12 0.07 0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 6 1 -0.11 -0.07 0.03 -0.06 0.06 -0.04 -0.01 -0.12 0.05 7 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 8 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 9 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.24 0.02 -0.10 10 6 -0.33 0.09 0.17 -0.11 0.04 -0.11 0.26 -0.02 -0.11 11 6 0.02 0.06 0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 12 6 0.02 -0.06 0.03 0.04 -0.09 0.07 -0.12 0.09 0.05 13 6 -0.33 -0.09 0.18 0.10 0.05 0.11 -0.26 -0.02 0.12 14 1 -0.19 0.07 0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 15 1 0.20 -0.01 -0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 16 1 0.20 0.01 -0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 17 1 -0.19 -0.07 0.10 0.17 0.04 0.21 -0.39 -0.04 0.14 18 6 -0.01 0.00 0.02 0.10 0.19 0.05 -0.07 0.01 0.04 19 1 0.11 0.03 0.17 0.17 0.15 0.11 -0.02 0.12 0.15 20 1 0.03 -0.01 -0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 21 6 -0.01 0.00 0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 22 1 0.03 0.01 -0.11 -0.17 0.33 -0.04 0.07 -0.06 0.05 23 1 0.11 -0.02 0.17 -0.18 0.15 -0.11 0.02 0.11 -0.15 4 5 6 A A A Frequencies -- 136.2075 161.4213 181.9207 Red. masses -- 8.0635 6.4533 13.8769 Frc consts -- 0.0881 0.0991 0.2706 IR Inten -- 5.7048 0.2076 0.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 2 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.09 3 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 4 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 5 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 6 1 -0.05 0.02 0.17 -0.07 0.22 -0.09 -0.10 -0.01 0.12 7 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 8 8 0.29 -0.02 -0.19 0.21 0.05 0.00 -0.17 0.05 0.25 9 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.17 -0.05 0.25 10 6 -0.16 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 11 6 -0.09 0.00 -0.05 0.07 -0.13 -0.07 -0.05 0.00 -0.03 12 6 -0.09 0.00 -0.05 -0.07 -0.13 0.08 -0.06 0.00 -0.03 13 6 -0.15 0.00 0.03 -0.19 -0.14 0.17 -0.07 0.00 -0.01 14 1 -0.17 0.01 0.05 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 15 1 -0.03 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 16 1 -0.02 0.00 -0.10 -0.12 -0.16 0.13 -0.04 0.00 -0.04 17 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.06 0.01 -0.01 18 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 19 1 -0.29 0.00 0.01 0.13 -0.02 0.22 -0.11 -0.01 -0.01 20 1 -0.26 0.01 0.10 0.06 -0.05 -0.06 -0.11 -0.01 0.00 21 6 -0.25 0.00 0.05 -0.01 -0.06 -0.06 -0.11 0.00 0.00 22 1 -0.25 -0.01 0.10 -0.06 -0.05 0.07 -0.12 0.01 0.02 23 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.13 0.00 -0.02 7 8 9 A A A Frequencies -- 224.2629 238.0823 364.3550 Red. masses -- 1.8685 3.7363 3.1193 Frc consts -- 0.0554 0.1248 0.2440 IR Inten -- 0.0037 2.1694 2.9852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 2 6 0.02 0.02 -0.01 0.03 0.00 0.03 0.09 0.01 -0.14 3 6 -0.02 0.02 0.01 0.03 0.00 0.03 0.09 -0.01 -0.14 4 6 -0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 5 1 0.02 0.02 -0.02 0.06 -0.01 0.01 0.11 0.00 -0.15 6 1 -0.02 0.02 0.02 0.06 0.01 0.01 0.11 0.00 -0.15 7 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.05 0.00 -0.02 8 8 0.00 0.01 0.05 0.07 -0.02 0.06 0.04 -0.02 0.05 9 8 0.00 0.01 -0.04 0.07 0.02 0.06 0.04 0.02 0.05 10 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 0.11 -0.02 -0.04 11 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 12 6 0.03 -0.05 -0.02 -0.22 0.00 0.07 -0.07 0.00 0.13 13 6 0.02 -0.02 0.02 -0.08 0.00 -0.09 0.11 0.02 -0.04 14 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 0.17 -0.03 -0.08 15 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 -0.22 -0.01 0.22 16 1 0.08 -0.06 -0.06 -0.41 0.00 0.20 -0.22 0.01 0.22 17 1 0.07 -0.01 0.03 -0.11 -0.01 -0.11 0.17 0.03 -0.08 18 6 -0.16 0.02 0.05 0.12 0.00 -0.15 -0.14 0.00 0.04 19 1 -0.41 0.22 -0.10 0.23 0.01 -0.03 -0.32 -0.01 -0.15 20 1 -0.31 -0.14 0.30 0.17 -0.01 -0.28 -0.21 0.01 0.25 21 6 0.16 0.02 -0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 22 1 0.32 -0.14 -0.30 0.15 0.01 -0.27 -0.21 -0.01 0.25 23 1 0.42 0.22 0.10 0.21 -0.02 -0.04 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8197 414.2608 527.9585 Red. masses -- 9.8558 5.8981 3.6636 Frc consts -- 0.9611 0.5964 0.6017 IR Inten -- 7.9734 0.2068 0.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.09 -0.12 -0.07 0.11 0.01 0.01 0.02 2 6 0.19 -0.03 0.08 -0.25 0.02 0.26 0.02 -0.01 0.01 3 6 0.17 0.03 0.10 0.26 0.02 -0.25 -0.02 -0.01 -0.01 4 6 0.07 -0.02 0.10 0.13 -0.07 -0.11 -0.01 0.00 -0.02 5 1 0.25 0.01 0.09 -0.22 0.15 0.35 -0.03 0.02 0.06 6 1 0.23 -0.02 0.12 0.23 0.15 -0.34 0.03 0.02 -0.06 7 8 0.21 0.00 0.24 0.01 -0.05 0.01 0.00 0.01 0.00 8 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 9 8 -0.26 -0.23 -0.27 0.02 -0.06 0.12 -0.01 0.01 0.00 10 6 0.06 0.00 -0.06 0.02 0.02 0.02 -0.01 -0.01 0.14 11 6 -0.06 0.00 0.07 -0.07 0.00 0.10 0.22 -0.13 -0.03 12 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.04 13 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.02 -0.14 14 1 0.12 -0.01 -0.10 -0.06 0.02 -0.01 -0.03 -0.03 -0.07 15 1 -0.17 -0.01 0.14 -0.15 0.04 0.18 0.48 -0.07 -0.18 16 1 -0.18 0.01 0.15 0.14 0.04 -0.17 -0.48 -0.07 0.18 17 1 0.12 0.01 -0.10 0.07 0.03 0.00 0.03 -0.03 0.07 18 6 -0.04 -0.01 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 19 1 -0.12 0.01 -0.10 -0.08 0.12 -0.08 -0.12 0.07 -0.26 20 1 -0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 -0.06 21 6 -0.04 0.00 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 22 1 -0.08 0.00 0.08 0.06 0.06 0.00 0.09 0.06 0.06 23 1 -0.13 -0.02 -0.11 0.07 0.12 0.08 0.12 0.08 0.26 13 14 15 A A A Frequencies -- 559.1932 592.4070 601.2544 Red. masses -- 3.5248 6.2092 4.8664 Frc consts -- 0.6494 1.2839 1.0365 IR Inten -- 0.1559 0.2006 10.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.06 -0.06 -0.07 0.05 0.15 -0.11 0.10 2 6 0.00 -0.06 -0.06 -0.05 -0.02 0.04 0.21 0.12 0.04 3 6 0.00 -0.06 0.06 -0.05 0.02 0.04 -0.21 0.12 -0.04 4 6 -0.03 0.04 0.06 -0.06 0.07 0.05 -0.15 -0.11 -0.10 5 1 -0.04 -0.16 -0.13 -0.08 0.02 0.09 0.40 0.33 0.13 6 1 0.04 -0.16 0.13 -0.07 -0.02 0.09 -0.40 0.32 -0.13 7 8 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 -0.13 0.00 8 8 0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 0.06 -0.12 9 8 -0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 0.06 0.12 10 6 0.13 -0.05 0.02 0.01 0.33 -0.02 0.05 -0.02 -0.01 11 6 -0.06 -0.08 0.21 0.15 0.03 0.18 -0.02 -0.04 0.07 12 6 0.06 -0.08 -0.21 0.15 -0.03 0.18 0.02 -0.04 -0.07 13 6 -0.13 -0.06 -0.02 0.01 -0.33 -0.02 -0.05 -0.02 0.01 14 1 0.00 -0.05 -0.07 0.03 0.32 -0.09 -0.04 -0.01 0.00 15 1 -0.21 0.04 0.39 0.04 -0.22 0.08 -0.10 0.00 0.16 16 1 0.21 0.04 -0.39 0.04 0.22 0.08 0.10 0.00 -0.16 17 1 0.00 -0.05 0.07 0.04 -0.32 -0.09 0.04 -0.01 0.00 18 6 -0.01 0.11 -0.08 -0.06 -0.06 -0.20 -0.01 0.02 -0.01 19 1 0.18 0.07 0.09 -0.14 0.11 -0.20 0.07 0.01 0.06 20 1 0.06 0.12 -0.28 -0.10 0.04 0.03 0.03 0.03 -0.10 21 6 0.01 0.11 0.08 -0.06 0.06 -0.20 0.01 0.03 0.01 22 1 -0.06 0.12 0.27 -0.10 -0.04 0.03 -0.03 0.03 0.10 23 1 -0.18 0.06 -0.09 -0.14 -0.12 -0.20 -0.07 0.01 -0.06 16 17 18 A A A Frequencies -- 627.5810 708.6599 732.6301 Red. masses -- 9.6907 7.9157 5.8969 Frc consts -- 2.2488 2.3421 1.8649 IR Inten -- 3.0187 26.7101 5.4611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.35 -0.07 -0.08 -0.04 -0.28 -0.29 0.07 0.27 2 6 0.00 0.05 0.05 -0.13 0.35 -0.15 0.06 -0.01 -0.07 3 6 0.00 -0.05 0.06 0.13 0.35 0.15 0.06 0.02 -0.07 4 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 5 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 0.31 -0.01 -0.16 6 1 -0.26 0.21 -0.06 -0.01 0.28 0.26 0.31 0.02 -0.16 7 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 8 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 9 8 0.10 -0.36 0.08 0.10 -0.17 0.01 0.09 -0.04 -0.05 10 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 11 6 0.06 0.00 0.04 0.05 -0.04 0.01 -0.04 0.01 0.02 12 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 13 6 -0.02 -0.13 0.01 -0.03 0.01 0.00 0.00 0.04 -0.01 14 1 -0.13 0.14 0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 15 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 16 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 0.22 0.01 -0.18 17 1 -0.13 -0.15 0.05 0.15 0.04 -0.08 0.22 0.08 -0.15 18 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 19 1 0.00 0.03 -0.03 0.06 -0.01 0.06 -0.02 0.03 -0.02 20 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 -0.01 -0.06 0.07 21 6 -0.02 0.02 -0.07 0.01 0.00 0.01 0.03 0.01 0.02 22 1 -0.01 -0.05 -0.03 -0.01 0.00 0.09 -0.01 0.06 0.07 23 1 -0.01 -0.03 -0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 19 20 21 A A A Frequencies -- 744.3670 764.9978 827.2087 Red. masses -- 1.1980 7.0364 1.3176 Frc consts -- 0.3911 2.4262 0.5312 IR Inten -- 54.1439 5.6600 9.3943 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.36 -0.04 -0.26 -0.01 0.00 0.01 2 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 0.02 -0.02 0.01 3 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 0.02 0.02 0.01 4 6 0.02 0.00 -0.02 -0.36 -0.04 0.26 -0.01 0.00 0.01 5 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 -0.33 0.08 0.22 6 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 -0.32 -0.08 0.22 7 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 -0.08 0.05 0.07 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 -0.01 -0.06 0.03 11 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 0.01 0.00 0.00 12 6 -0.05 -0.01 0.05 0.04 0.03 0.03 0.01 0.00 0.00 13 6 0.00 0.02 0.00 0.03 -0.03 -0.01 -0.01 0.06 0.03 14 1 0.38 -0.09 -0.24 0.14 -0.05 -0.04 -0.02 -0.06 0.08 15 1 0.37 -0.07 -0.30 0.05 -0.01 -0.13 -0.02 0.07 0.07 16 1 0.37 0.07 -0.30 -0.06 -0.02 0.14 -0.01 -0.07 0.07 17 1 0.37 0.09 -0.24 -0.15 -0.05 0.05 -0.01 0.06 0.08 18 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 0.05 0.04 -0.06 19 1 0.04 -0.01 0.03 -0.06 0.00 -0.12 -0.24 0.27 -0.25 20 1 0.02 0.01 -0.07 -0.01 0.02 0.14 -0.15 -0.21 0.20 21 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 0.05 -0.04 -0.06 22 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 -0.15 0.21 0.20 23 1 0.04 0.01 0.03 0.05 0.00 0.12 -0.24 -0.28 -0.25 22 23 24 A A A Frequencies -- 838.2415 838.6288 873.6039 Red. masses -- 2.4760 1.6047 1.4826 Frc consts -- 1.0250 0.6650 0.6667 IR Inten -- 0.5010 0.6191 8.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 -0.02 0.00 0.03 0.01 -0.02 2 6 0.01 0.00 -0.01 -0.04 -0.03 0.03 -0.08 0.02 -0.04 3 6 0.01 0.00 0.00 0.04 -0.03 -0.03 -0.07 -0.02 -0.04 4 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 0.03 -0.01 -0.02 5 1 -0.04 0.04 0.04 0.10 -0.08 -0.07 0.36 -0.10 -0.31 6 1 -0.04 -0.03 0.04 -0.10 -0.09 0.07 0.35 0.10 -0.30 7 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.05 0.00 0.06 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 10 6 0.03 -0.10 0.06 0.02 0.08 -0.01 -0.01 -0.02 0.04 11 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 -0.02 -0.01 0.04 12 6 0.05 0.01 0.05 -0.09 -0.04 0.01 -0.02 0.01 0.04 13 6 0.03 0.09 0.05 -0.02 0.08 0.01 -0.01 0.02 0.04 14 1 0.02 -0.08 0.26 -0.50 0.17 0.27 -0.17 0.01 0.15 15 1 0.03 0.04 0.10 -0.15 0.01 0.20 0.28 -0.04 -0.19 16 1 0.02 -0.04 0.11 0.16 0.01 -0.20 0.28 0.04 -0.19 17 1 0.00 0.07 0.27 0.50 0.17 -0.26 -0.17 -0.01 0.16 18 6 -0.10 0.16 -0.12 -0.03 -0.02 0.05 0.02 0.03 -0.05 19 1 0.19 -0.13 0.03 0.07 -0.04 0.15 -0.12 0.18 -0.12 20 1 0.08 0.42 -0.31 0.02 -0.02 -0.10 -0.08 -0.10 0.08 21 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 0.02 -0.03 -0.04 22 1 0.08 -0.43 -0.31 -0.02 -0.04 0.09 -0.08 0.10 0.08 23 1 0.19 0.13 0.04 -0.07 -0.03 -0.14 -0.11 -0.18 -0.11 25 26 27 A A A Frequencies -- 892.8554 897.7484 910.4761 Red. masses -- 3.7469 3.8493 2.7029 Frc consts -- 1.7599 1.8279 1.3201 IR Inten -- 2.7963 101.9830 17.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 2 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 3 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 4 6 0.02 0.05 -0.05 -0.04 -0.12 -0.03 0.01 -0.05 0.01 5 1 0.54 -0.22 -0.10 0.45 0.00 -0.18 -0.16 0.18 0.23 6 1 0.53 0.22 -0.09 -0.47 -0.01 0.19 0.16 0.18 -0.24 7 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 8 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 9 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 10 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 11 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 12 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 13 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 14 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 15 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 16 1 0.12 0.01 -0.08 0.07 -0.12 0.10 -0.14 0.21 -0.10 17 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.02 -0.10 -0.19 18 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 19 1 -0.05 0.10 -0.05 -0.08 -0.10 -0.24 0.06 0.17 0.24 20 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.08 0.24 0.21 21 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 22 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 23 1 -0.05 -0.11 -0.04 0.08 -0.09 0.24 -0.07 0.16 -0.24 28 29 30 A A A Frequencies -- 956.9201 981.1720 985.7428 Red. masses -- 1.5000 1.7817 1.3176 Frc consts -- 0.8093 1.0106 0.7543 IR Inten -- 2.9272 8.9099 1.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 -0.02 2 6 -0.08 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 3 6 0.08 0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 4 6 -0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.01 5 1 0.41 -0.22 -0.37 0.05 -0.04 -0.04 0.12 -0.17 -0.17 6 1 -0.42 -0.22 0.38 -0.05 -0.04 0.04 0.12 0.17 -0.18 7 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 8 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 -0.08 0.04 0.00 0.09 0.00 -0.04 0.03 0.06 11 6 -0.01 0.03 0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 12 6 0.01 0.03 -0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 13 6 0.01 -0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 14 1 -0.05 -0.06 0.15 -0.01 0.09 -0.06 0.52 -0.06 -0.10 15 1 0.12 0.11 -0.03 0.54 -0.12 -0.34 -0.24 0.11 0.17 16 1 -0.12 0.11 0.03 -0.54 -0.13 0.34 -0.22 -0.11 0.16 17 1 0.06 -0.06 -0.15 0.03 0.09 0.05 0.52 0.06 -0.10 18 6 0.04 0.03 0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 19 1 -0.04 0.10 -0.03 0.04 -0.06 0.12 -0.01 0.18 0.03 20 1 0.01 0.11 0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 21 6 -0.04 0.02 -0.02 0.01 -0.04 -0.07 0.01 -0.05 -0.01 22 1 -0.02 0.11 -0.19 -0.03 -0.04 0.05 -0.02 0.00 0.02 23 1 0.04 0.10 0.03 -0.04 -0.07 -0.11 -0.01 -0.18 0.03 31 32 33 A A A Frequencies -- 1023.6651 1026.7267 1054.1623 Red. masses -- 1.6771 2.5323 1.8297 Frc consts -- 1.0355 1.5728 1.1979 IR Inten -- 3.3737 5.0930 5.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 2 6 0.03 -0.01 0.00 0.02 0.02 -0.01 -0.02 0.00 0.03 3 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 0.02 0.00 -0.03 4 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 5 1 -0.08 0.06 0.10 -0.05 0.17 0.14 0.20 -0.03 -0.07 6 1 0.08 0.06 -0.10 -0.05 -0.17 0.14 -0.20 -0.03 0.07 7 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 -0.08 -0.02 0.06 11 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 -0.02 0.01 -0.05 12 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 0.02 0.01 0.05 13 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 0.08 -0.02 -0.06 14 1 -0.47 0.01 0.29 0.04 0.18 0.32 0.21 -0.07 -0.11 15 1 0.19 -0.03 -0.29 0.07 0.04 -0.24 -0.05 0.00 -0.03 16 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 0.05 0.00 0.03 17 1 0.47 0.01 -0.29 0.03 -0.17 0.33 -0.21 -0.07 0.11 18 6 -0.05 0.03 -0.07 0.03 0.14 0.06 -0.15 0.01 0.01 19 1 0.04 0.03 0.02 0.00 0.14 0.02 0.23 -0.06 0.36 20 1 -0.03 0.02 -0.14 0.03 0.31 0.25 0.04 0.12 -0.39 21 6 0.05 0.03 0.07 0.04 -0.14 0.06 0.15 0.01 -0.01 22 1 0.03 0.02 0.14 0.04 -0.30 0.25 -0.04 0.12 0.39 23 1 -0.04 0.03 -0.02 0.00 -0.14 0.03 -0.22 -0.07 -0.36 34 35 36 A A A Frequencies -- 1068.7647 1074.6521 1114.5850 Red. masses -- 1.2655 2.3425 1.7266 Frc consts -- 0.8517 1.5939 1.2638 IR Inten -- 9.0540 17.8723 0.9087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 2 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 3 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 4 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 5 1 0.29 0.56 0.23 0.60 0.21 0.14 -0.01 -0.02 -0.01 6 1 0.30 -0.56 0.23 -0.60 0.20 -0.14 -0.01 0.02 -0.01 7 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.03 0.01 0.00 -0.01 0.05 0.01 0.06 11 6 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.10 -0.03 12 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 13 6 -0.01 0.00 0.03 -0.01 0.00 0.01 0.05 -0.01 0.06 14 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 0.08 0.04 0.35 15 1 -0.04 -0.02 0.03 0.01 0.02 0.04 0.13 0.44 0.07 16 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 0.14 -0.44 0.07 17 1 0.13 0.03 -0.03 0.04 0.01 0.02 0.08 -0.04 0.35 18 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 -0.11 -0.05 19 1 0.01 0.06 0.03 -0.05 0.02 -0.07 -0.01 -0.27 -0.11 20 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 -0.01 -0.15 -0.12 21 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 0.11 -0.05 22 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 -0.01 0.15 -0.12 23 1 0.01 -0.06 0.03 0.05 0.02 0.07 -0.01 0.27 -0.11 37 38 39 A A A Frequencies -- 1181.3992 1186.6459 1233.3662 Red. masses -- 1.1876 1.0486 1.1285 Frc consts -- 0.9766 0.8700 1.0115 IR Inten -- 0.6757 2.1378 8.0827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 5 1 0.02 0.02 0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 6 1 -0.01 0.02 -0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 0.04 0.05 0.02 0.00 0.01 0.04 0.01 -0.02 11 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 12 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 13 6 -0.05 0.03 -0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 14 1 0.28 0.06 0.46 0.17 0.03 0.36 -0.12 0.03 -0.05 15 1 -0.16 -0.35 -0.14 -0.17 -0.41 -0.16 0.08 0.19 0.06 16 1 0.17 -0.36 0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 17 1 -0.28 0.05 -0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 18 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 19 1 0.00 0.11 0.04 0.02 0.01 0.05 0.11 0.43 0.36 20 1 0.01 0.05 0.04 -0.05 -0.27 -0.18 -0.06 -0.22 -0.21 21 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 22 1 -0.01 0.05 -0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 23 1 0.00 0.11 -0.04 0.02 0.00 0.04 0.11 -0.43 0.36 40 41 42 A A A Frequencies -- 1267.3222 1289.0004 1317.0698 Red. masses -- 7.3251 1.0897 2.0467 Frc consts -- 6.9317 1.0667 2.0918 IR Inten -- 296.0079 1.8940 7.0238 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 2 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 0.03 -0.02 3 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 -0.03 -0.02 4 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 5 1 -0.15 -0.22 -0.21 -0.01 -0.03 -0.02 -0.12 -0.08 -0.06 6 1 -0.14 0.20 -0.20 0.01 -0.03 0.02 -0.12 0.08 -0.06 7 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 9 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 0.05 -0.02 0.10 11 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.05 12 6 0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 0.06 -0.05 13 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 0.05 0.02 0.10 14 1 0.10 -0.01 0.08 0.00 -0.01 -0.03 -0.04 -0.01 0.01 15 1 -0.03 -0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 -0.08 16 1 -0.03 0.03 0.02 -0.02 0.04 0.00 -0.09 0.14 -0.09 17 1 0.10 0.02 0.08 0.00 -0.01 0.03 -0.05 0.01 0.01 18 6 0.02 0.03 0.02 0.05 0.00 -0.01 -0.01 -0.12 -0.07 19 1 -0.01 -0.27 -0.16 0.03 0.49 0.21 0.05 0.27 0.19 20 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 0.08 0.42 0.30 21 6 0.02 -0.03 0.02 -0.05 0.00 0.01 -0.01 0.12 -0.08 22 1 -0.01 0.04 0.03 0.08 -0.43 0.16 0.09 -0.42 0.31 23 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 0.05 -0.28 0.19 43 44 45 A A A Frequencies -- 1342.1962 1369.9491 1405.9265 Red. masses -- 1.7259 1.3204 1.5945 Frc consts -- 1.8319 1.4601 1.8570 IR Inten -- 1.3423 1.0254 2.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.58 0.26 0.00 -0.01 0.00 -0.01 0.00 0.01 6 1 -0.24 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.04 -0.09 11 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.00 12 6 0.01 0.00 0.00 0.02 -0.03 0.02 0.01 -0.06 0.00 13 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.04 0.04 0.09 14 1 0.00 0.00 -0.02 0.16 0.00 0.29 0.20 0.05 0.30 15 1 0.02 0.03 0.00 0.11 0.24 0.09 0.20 0.39 0.15 16 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 -0.21 0.38 -0.15 17 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 -0.21 0.05 -0.30 18 6 0.00 0.00 0.00 0.01 0.08 0.06 -0.03 -0.05 -0.09 19 1 0.01 0.03 0.02 -0.04 -0.31 -0.18 0.05 0.19 0.11 20 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 0.01 0.24 0.14 21 6 0.00 0.00 0.00 -0.01 0.08 -0.06 0.03 -0.05 0.09 22 1 0.01 -0.04 0.01 0.06 -0.33 0.24 -0.01 0.24 -0.14 23 1 -0.01 0.03 -0.02 0.05 -0.30 0.19 -0.06 0.19 -0.11 46 47 48 A A A Frequencies -- 1430.1325 1479.2841 1524.0890 Red. masses -- 2.9840 1.9548 1.1307 Frc consts -- 3.5959 2.5204 1.5475 IR Inten -- 19.6615 3.0461 8.9841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 3 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.17 -0.22 0.07 0.04 0.06 0.00 0.00 0.00 6 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 11 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 12 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 13 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 14 1 -0.03 0.03 -0.27 -0.30 0.00 -0.44 0.02 -0.01 0.03 15 1 0.07 0.10 0.02 -0.18 -0.21 -0.16 -0.02 -0.09 -0.02 16 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 17 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 18 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 19 1 -0.01 -0.24 -0.16 0.00 -0.12 -0.08 0.35 -0.22 0.23 20 1 -0.06 -0.20 -0.13 -0.05 -0.16 -0.14 -0.24 -0.22 0.37 21 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 22 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.23 -0.38 23 1 -0.02 0.23 -0.17 0.00 0.12 -0.09 -0.35 -0.24 -0.23 49 50 51 A A A Frequencies -- 1536.0296 1557.8842 1589.2389 Red. masses -- 1.8427 1.6916 3.1740 Frc consts -- 2.5616 2.4189 4.7232 IR Inten -- 8.6057 0.7655 10.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.08 0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 3 6 0.00 -0.08 0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.04 -0.03 -0.08 0.02 0.02 0.06 -0.02 -0.01 0.01 6 1 -0.04 0.03 -0.08 0.02 -0.02 0.06 0.02 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.02 -0.05 -0.02 0.02 0.05 0.03 0.13 0.08 0.15 11 6 0.04 0.15 0.02 -0.04 -0.13 -0.03 -0.14 -0.11 -0.14 12 6 0.04 -0.15 0.03 -0.04 0.13 -0.03 0.14 -0.10 0.14 13 6 -0.02 0.05 -0.02 0.03 -0.05 0.03 -0.13 0.07 -0.15 14 1 -0.06 -0.05 -0.03 0.04 0.06 0.02 -0.13 0.09 -0.24 15 1 -0.12 -0.15 -0.08 0.10 0.14 0.06 0.09 0.43 0.04 16 1 -0.12 0.15 -0.08 0.11 -0.13 0.06 -0.09 0.42 -0.04 17 1 -0.06 0.05 -0.02 0.04 -0.06 0.02 0.13 0.09 0.23 18 6 0.01 -0.05 0.04 0.01 0.00 0.05 0.02 0.00 0.02 19 1 -0.32 0.26 -0.18 -0.33 0.15 -0.25 0.15 -0.10 0.11 20 1 0.24 0.24 -0.32 0.21 0.13 -0.42 -0.09 -0.04 0.28 21 6 0.01 0.05 0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 22 1 0.23 -0.24 -0.30 0.21 -0.13 -0.41 0.09 -0.04 -0.28 23 1 -0.31 -0.25 -0.17 -0.32 -0.15 -0.24 -0.15 -0.10 -0.11 52 53 54 A A A Frequencies -- 1846.8852 1905.2513 3035.1888 Red. masses -- 12.7127 12.5292 1.0748 Frc consts -- 25.5486 26.7966 5.8339 IR Inten -- 555.0263 253.5318 11.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 3 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 4 6 -0.24 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 5 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 6 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 8 8 -0.13 -0.34 -0.09 -0.12 -0.33 -0.08 0.00 0.00 0.00 9 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 15 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 19 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 20 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.03 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 22 1 0.01 0.02 -0.04 -0.01 0.03 -0.03 0.11 0.04 0.02 23 1 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.48 0.21 0.45 55 56 57 A A A Frequencies -- 3052.3722 3102.4278 3115.6976 Red. masses -- 1.0708 1.0903 1.0929 Frc consts -- 5.8781 6.1829 6.2509 IR Inten -- 28.7763 3.4033 9.6097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 19 1 0.47 0.21 -0.44 0.07 0.04 -0.08 -0.11 -0.06 0.11 20 1 -0.17 0.06 -0.04 0.65 -0.26 0.22 -0.57 0.23 -0.20 21 6 -0.03 0.02 0.04 0.05 0.02 0.01 0.06 0.02 0.01 22 1 -0.17 -0.06 -0.04 -0.58 -0.24 -0.20 -0.63 -0.26 -0.22 23 1 0.48 -0.21 -0.44 -0.06 0.03 0.07 -0.11 0.06 0.12 58 59 60 A A A Frequencies -- 3173.7344 3184.8240 3195.2734 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5048 6.5729 IR Inten -- 1.0210 7.2297 15.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 -0.04 0.01 -0.01 -0.06 0.00 11 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.01 -0.01 0.02 12 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 13 6 0.00 -0.02 0.00 -0.01 0.04 0.00 0.01 -0.06 0.00 14 1 0.03 0.29 -0.03 0.06 0.51 -0.06 0.07 0.63 -0.07 15 1 0.32 -0.31 0.46 0.24 -0.24 0.34 -0.15 0.14 -0.21 16 1 -0.32 -0.32 -0.45 0.24 0.25 0.34 0.14 0.14 0.20 17 1 -0.04 0.29 0.03 0.06 -0.50 -0.05 -0.08 0.63 0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.02 0.01 0.01 0.02 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3201.7985 3265.9075 3279.0520 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6272 6.8480 6.9607 IR Inten -- 13.3999 1.4634 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.03 0.05 -0.02 -0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.21 -0.43 0.55 0.19 -0.41 0.52 6 1 0.00 0.00 0.00 -0.19 -0.41 -0.52 0.20 0.43 0.54 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.25 -0.26 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.006912102.840952730.48556 X 1.00000 -0.00011 -0.00011 Y 0.00011 1.00000 0.00017 Z 0.00011 -0.00017 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04119 0.03172 Rotational constants (GHZ): 1.19598 0.85824 0.66096 1 imaginary frequencies ignored. Zero-point vibrational energy 476007.5 (Joules/Mol) 113.76853 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.10 157.09 195.97 232.25 261.74 (Kelvin) 322.66 342.55 524.22 585.32 596.03 759.61 804.55 852.34 865.07 902.95 1019.60 1054.09 1070.98 1100.66 1190.17 1206.04 1206.60 1256.92 1284.62 1291.66 1309.97 1376.79 1411.69 1418.26 1472.82 1477.23 1516.70 1537.71 1546.18 1603.64 1699.77 1707.32 1774.54 1823.39 1854.58 1894.97 1931.12 1971.05 2022.81 2057.64 2128.36 2192.82 2210.00 2241.45 2286.56 2657.25 2741.23 4366.95 4391.68 4463.70 4482.79 4566.29 4582.25 4597.28 4606.67 4698.91 4717.82 Zero-point correction= 0.181302 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145062 Sum of electronic and zero-point Energies= -612.498007 Sum of electronic and thermal Energies= -612.487659 Sum of electronic and thermal Enthalpies= -612.486715 Sum of electronic and thermal Free Energies= -612.534247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.803 100.039 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.539 Vibrational 118.484 34.842 28.062 Vibration 1 0.596 1.976 4.681 Vibration 2 0.606 1.942 3.283 Vibration 3 0.614 1.917 2.856 Vibration 4 0.622 1.890 2.533 Vibration 5 0.630 1.864 2.309 Vibration 6 0.649 1.804 1.924 Vibration 7 0.656 1.782 1.817 Vibration 8 0.738 1.546 1.103 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.188970D-66 -66.723607 -153.636782 Total V=0 0.466882D+17 16.669207 38.382268 Vib (Bot) 0.192027D-80 -80.716638 -185.856927 Vib (Bot) 1 0.385650D+01 0.586193 1.349760 Vib (Bot) 2 0.187619D+01 0.273277 0.629244 Vib (Bot) 3 0.149434D+01 0.174451 0.401688 Vib (Bot) 4 0.125186D+01 0.097556 0.224630 Vib (Bot) 5 0.110332D+01 0.042702 0.098325 Vib (Bot) 6 0.880428D+00 -0.055306 -0.127347 Vib (Bot) 7 0.824302D+00 -0.083914 -0.193219 Vib (Bot) 8 0.501591D+00 -0.299651 -0.689971 Vib (Bot) 9 0.435923D+00 -0.360590 -0.830289 Vib (Bot) 10 0.425714D+00 -0.370882 -0.853988 Vib (Bot) 11 0.303495D+00 -0.517848 -1.192389 Vib (Bot) 12 0.278159D+00 -0.555707 -1.279563 Vib (Bot) 13 0.254022D+00 -0.595128 -1.370333 Vib (Bot) 14 0.248027D+00 -0.605502 -1.394219 Vib (V=0) 0.474434D+03 2.676176 6.162123 Vib (V=0) 1 0.438878D+01 0.642344 1.479051 Vib (V=0) 2 0.244167D+01 0.387688 0.892684 Vib (V=0) 3 0.207577D+01 0.317180 0.730334 Vib (V=0) 4 0.184802D+01 0.266706 0.614114 Vib (V=0) 5 0.171133D+01 0.233334 0.537270 Vib (V=0) 6 0.151250D+01 0.179695 0.413763 Vib (V=0) 7 0.146409D+01 0.165568 0.381235 Vib (V=0) 8 0.120823D+01 0.082150 0.189159 Vib (V=0) 9 0.116335D+01 0.065709 0.151301 Vib (V=0) 10 0.115668D+01 0.063214 0.145556 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107216D+01 0.030261 0.069680 Vib (V=0) 13 0.106083D+01 0.025645 0.059049 Vib (V=0) 14 0.105814D+01 0.024542 0.056510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105370D+07 6.022715 13.867814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010686 0.000042312 -0.000071720 2 6 0.000019456 -0.000089277 0.000061190 3 6 0.000148444 0.000172544 -0.000185680 4 6 -0.000162399 -0.000053775 0.000215559 5 1 0.000006252 0.000099261 0.000024782 6 1 0.000013539 -0.000036754 -0.000025818 7 8 0.000044579 -0.000056123 0.000013975 8 8 -0.000046871 -0.000070985 -0.000016395 9 8 -0.000039562 0.000039442 -0.000013290 10 6 -0.000051879 -0.000029917 -0.000067528 11 6 -0.000170896 -0.000076527 -0.000093739 12 6 0.000238625 -0.000043105 0.000106033 13 6 -0.000042608 0.000014579 0.000018499 14 1 -0.000004746 -0.000014652 0.000006160 15 1 0.000000852 -0.000001608 0.000004114 16 1 -0.000001588 -0.000017826 0.000004816 17 1 0.000002470 -0.000014113 -0.000021423 18 6 0.000054137 0.000066787 -0.000043714 19 1 0.000004982 -0.000005745 0.000004802 20 1 -0.000035679 -0.000006691 0.000057593 21 6 0.000006653 0.000041899 0.000070478 22 1 0.000025901 0.000039552 -0.000047409 23 1 0.000001026 0.000000722 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238625 RMS 0.000072330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230879 RMS 0.000032508 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 --- -0.02300 0.00144 0.00246 0.00386 0.00795 Eigenvalues --- 0.01037 0.01112 0.01134 0.01329 0.01470 Eigenvalues --- 0.01483 0.01689 0.01763 0.02125 0.02233 Eigenvalues --- 0.03197 0.03410 0.03416 0.03665 0.04017 Eigenvalues --- 0.04137 0.04191 0.04343 0.04516 0.04529 Eigenvalues --- 0.05208 0.05262 0.07280 0.07290 0.08231 Eigenvalues --- 0.08926 0.10007 0.11081 0.11856 0.11906 Eigenvalues --- 0.13086 0.13990 0.16091 0.17651 0.22500 Eigenvalues --- 0.22876 0.23769 0.25331 0.25380 0.26649 Eigenvalues --- 0.28933 0.32437 0.32451 0.33114 0.33402 Eigenvalues --- 0.33924 0.34343 0.35540 0.35746 0.35945 Eigenvalues --- 0.35947 0.36712 0.37499 0.39454 0.40813 Eigenvalues --- 0.44234 0.90757 0.91714 Eigenvectors required to have negative eigenvalues: R7 R10 D12 D10 D48 1 -0.51617 -0.51599 -0.16592 0.16500 -0.14810 D65 D53 D74 D49 D68 1 0.14809 0.14055 -0.14021 -0.13313 0.13294 Angle between quadratic step and forces= 69.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354058 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79545 0.00006 0.00000 0.00026 0.00026 2.79570 R2 2.64610 -0.00002 0.00000 -0.00014 -0.00014 2.64596 R3 2.27171 0.00005 0.00000 0.00001 0.00001 2.27172 R4 4.76892 0.00007 0.00000 0.01055 0.01055 4.77947 R5 2.64177 0.00003 0.00000 -0.00012 -0.00012 2.64165 R6 2.04125 -0.00001 0.00000 -0.00011 -0.00011 2.04113 R7 4.33003 -0.00002 0.00000 -0.00117 -0.00118 4.32885 R8 2.79656 -0.00023 0.00000 -0.00085 -0.00085 2.79571 R9 2.04115 0.00001 0.00000 -0.00001 -0.00001 2.04113 R10 4.32697 0.00000 0.00000 0.00127 0.00127 4.32824 R11 2.64577 -0.00002 0.00000 0.00016 0.00016 2.64593 R12 2.27169 -0.00004 0.00000 0.00003 0.00003 2.27172 R13 4.77919 0.00002 0.00000 0.00156 0.00156 4.78075 R14 5.34873 -0.00006 0.00000 -0.01098 -0.01098 5.33776 R15 5.33593 -0.00005 0.00000 0.00103 0.00104 5.33696 R16 2.62937 0.00002 0.00000 -0.00002 -0.00002 2.62935 R17 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R18 2.86191 0.00003 0.00000 0.00012 0.00012 2.86203 R19 2.65150 0.00019 0.00000 0.00063 0.00063 2.65213 R20 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R21 2.62968 -0.00002 0.00000 -0.00028 -0.00028 2.62940 R22 2.05545 0.00001 0.00000 0.00000 0.00000 2.05545 R23 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R24 2.86220 -0.00001 0.00000 -0.00014 -0.00014 2.86206 R25 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07479 R26 2.06660 -0.00005 0.00000 -0.00013 -0.00013 2.06647 R27 2.94491 0.00002 0.00000 0.00000 0.00000 2.94491 R28 2.06627 0.00004 0.00000 0.00018 0.00018 2.06645 R29 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A1 1.88626 -0.00005 0.00000 -0.00032 -0.00032 1.88594 A2 2.27667 0.00001 0.00000 -0.00001 -0.00001 2.27666 A3 2.12003 0.00004 0.00000 0.00035 0.00035 2.12039 A4 1.87228 0.00000 0.00000 0.00023 0.00023 1.87251 A5 2.08105 -0.00002 0.00000 0.00027 0.00027 2.08132 A6 1.73340 0.00001 0.00000 -0.00026 -0.00026 1.73314 A7 2.20559 0.00002 0.00000 0.00023 0.00023 2.20582 A8 1.86729 -0.00001 0.00000 -0.00046 -0.00047 1.86682 A9 1.58911 -0.00001 0.00000 -0.00063 -0.00062 1.58848 A10 1.87271 -0.00001 0.00000 -0.00017 -0.00017 1.87253 A11 2.20593 0.00002 0.00000 -0.00009 -0.00009 2.20584 A12 1.86630 0.00003 0.00000 0.00062 0.00061 1.86691 A13 2.08177 -0.00003 0.00000 -0.00050 -0.00049 2.08128 A14 1.72989 0.00003 0.00000 0.00295 0.00295 1.73284 A15 1.59039 -0.00002 0.00000 -0.00174 -0.00174 1.58865 A16 1.88553 0.00008 0.00000 0.00040 0.00040 1.88593 A17 2.27670 -0.00003 0.00000 -0.00007 -0.00007 2.27663 A18 2.12077 -0.00006 0.00000 -0.00034 -0.00034 2.12043 A19 1.89929 -0.00001 0.00000 -0.00010 -0.00010 1.89919 A20 1.65610 -0.00001 0.00000 -0.00169 -0.00169 1.65441 A21 1.71721 -0.00001 0.00000 -0.00045 -0.00045 1.71676 A22 1.72875 0.00001 0.00000 0.00179 0.00178 1.73053 A23 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A24 2.08281 -0.00002 0.00000 -0.00004 -0.00004 2.08276 A25 2.02630 0.00003 0.00000 0.00020 0.00020 2.02649 A26 2.06933 0.00001 0.00000 0.00021 0.00021 2.06954 A27 2.09758 -0.00001 0.00000 -0.00009 -0.00009 2.09749 A28 2.08841 -0.00001 0.00000 -0.00017 -0.00016 2.08824 A29 2.06976 -0.00005 0.00000 -0.00023 -0.00023 2.06953 A30 2.08835 0.00002 0.00000 -0.00009 -0.00009 2.08825 A31 2.09726 0.00003 0.00000 0.00023 0.00023 2.09749 A32 1.65461 0.00000 0.00000 -0.00027 -0.00027 1.65434 A33 1.71668 0.00000 0.00000 -0.00007 -0.00006 1.71662 A34 1.73172 -0.00001 0.00000 -0.00081 -0.00081 1.73090 A35 2.08797 -0.00001 0.00000 0.00020 0.00020 2.08817 A36 2.08219 0.00003 0.00000 0.00045 0.00045 2.08264 A37 2.02669 -0.00001 0.00000 -0.00015 -0.00015 2.02654 A38 1.85730 -0.00001 0.00000 0.00037 0.00037 1.85767 A39 1.93481 -0.00003 0.00000 -0.00068 -0.00068 1.93413 A40 1.96974 0.00002 0.00000 -0.00015 -0.00015 1.96959 A41 1.83959 0.00002 0.00000 0.00027 0.00027 1.83986 A42 1.90591 0.00002 0.00000 0.00028 0.00028 1.90619 A43 1.94926 -0.00001 0.00000 -0.00002 -0.00002 1.94924 A44 1.96922 0.00001 0.00000 0.00032 0.00032 1.96954 A45 1.93353 0.00000 0.00000 0.00049 0.00049 1.93402 A46 1.85800 0.00001 0.00000 -0.00021 -0.00020 1.85779 A47 1.94971 -0.00002 0.00000 -0.00042 -0.00042 1.94929 A48 1.90620 0.00000 0.00000 -0.00002 -0.00002 1.90617 A49 1.84007 0.00001 0.00000 -0.00019 -0.00019 1.83988 D1 -0.07329 0.00002 0.00000 -0.00117 -0.00117 -0.07446 D2 -2.73214 0.00001 0.00000 -0.00253 -0.00253 -2.73467 D3 1.86693 0.00002 0.00000 -0.00171 -0.00171 1.86521 D4 3.09112 -0.00003 0.00000 -0.00240 -0.00240 3.08873 D5 0.43228 -0.00004 0.00000 -0.00376 -0.00375 0.42852 D6 -1.25185 -0.00003 0.00000 -0.00293 -0.00294 -1.25478 D7 0.12219 -0.00002 0.00000 0.00016 0.00016 0.12235 D8 -3.03976 0.00002 0.00000 0.00125 0.00125 -3.03851 D9 -0.00163 -0.00001 0.00000 0.00162 0.00162 0.00000 D10 -2.61917 0.00004 0.00000 0.00326 0.00326 -2.61591 D11 1.84075 0.00003 0.00000 0.00512 0.00512 1.84587 D12 2.61280 -0.00002 0.00000 0.00312 0.00312 2.61592 D13 -0.00474 0.00003 0.00000 0.00475 0.00475 0.00001 D14 -1.82801 0.00003 0.00000 0.00662 0.00662 -1.82140 D15 -1.84818 -0.00002 0.00000 0.00201 0.00201 -1.84616 D16 1.81747 0.00003 0.00000 0.00365 0.00365 1.82111 D17 -0.00580 0.00002 0.00000 0.00551 0.00551 -0.00029 D18 -2.95382 -0.00002 0.00000 -0.00536 -0.00536 -2.95918 D19 1.21830 -0.00001 0.00000 -0.00491 -0.00491 1.21339 D20 -0.84605 -0.00004 0.00000 -0.00546 -0.00546 -0.85151 D21 -1.00965 -0.00002 0.00000 -0.00535 -0.00535 -1.01500 D22 -3.12072 -0.00001 0.00000 -0.00490 -0.00490 -3.12562 D23 1.09811 -0.00004 0.00000 -0.00545 -0.00544 1.09267 D24 1.23726 0.00000 0.00000 -0.00548 -0.00548 1.23178 D25 -0.87380 0.00000 0.00000 -0.00503 -0.00503 -0.87884 D26 -2.93816 -0.00003 0.00000 -0.00557 -0.00557 -2.94373 D27 0.07600 0.00000 0.00000 -0.00154 -0.00154 0.07446 D28 -3.08686 0.00001 0.00000 -0.00185 -0.00185 -3.08872 D29 2.73757 -0.00003 0.00000 -0.00290 -0.00290 2.73468 D30 -0.42529 -0.00002 0.00000 -0.00322 -0.00321 -0.42850 D31 -1.86187 -0.00003 0.00000 -0.00332 -0.00332 -1.86519 D32 1.25845 -0.00003 0.00000 -0.00364 -0.00364 1.25481 D33 1.02011 0.00002 0.00000 -0.00455 -0.00455 1.01556 D34 3.13056 0.00001 0.00000 -0.00441 -0.00441 3.12615 D35 -1.08724 0.00000 0.00000 -0.00479 -0.00479 -1.09204 D36 2.96308 0.00003 0.00000 -0.00341 -0.00341 2.95967 D37 -1.20966 0.00002 0.00000 -0.00327 -0.00327 -1.21293 D38 0.85572 0.00001 0.00000 -0.00365 -0.00365 0.85207 D39 -1.22742 0.00000 0.00000 -0.00391 -0.00391 -1.23133 D40 0.88303 -0.00001 0.00000 -0.00378 -0.00378 0.87925 D41 2.94841 -0.00002 0.00000 -0.00416 -0.00416 2.94425 D42 -0.12313 0.00000 0.00000 0.00078 0.00078 -0.12235 D43 3.03744 0.00000 0.00000 0.00106 0.00106 3.03851 D44 1.18035 0.00001 0.00000 0.00154 0.00153 1.18188 D45 -1.70903 0.00001 0.00000 0.00175 0.00175 -1.70728 D46 2.97001 -0.00001 0.00000 -0.00001 -0.00001 2.97000 D47 0.08064 -0.00001 0.00000 0.00021 0.00021 0.08085 D48 -0.62166 0.00001 0.00000 0.00047 0.00047 -0.62119 D49 2.77215 0.00001 0.00000 0.00069 0.00069 2.77284 D50 -1.17171 0.00001 0.00000 -0.00010 -0.00010 -1.17182 D51 1.02895 -0.00001 0.00000 -0.00003 -0.00003 1.02892 D52 3.02088 0.00000 0.00000 -0.00013 -0.00012 3.02076 D53 0.58870 0.00000 0.00000 -0.00103 -0.00103 0.58767 D54 2.78936 -0.00002 0.00000 -0.00096 -0.00096 2.78840 D55 -1.50189 -0.00001 0.00000 -0.00105 -0.00106 -1.50295 D56 -2.98748 0.00001 0.00000 -0.00062 -0.00062 -2.98809 D57 -0.78681 -0.00001 0.00000 -0.00054 -0.00054 -0.78736 D58 1.20512 0.00000 0.00000 -0.00064 -0.00064 1.20448 D59 -0.00043 0.00001 0.00000 0.00052 0.00052 0.00010 D60 -2.89130 0.00001 0.00000 0.00087 0.00087 -2.89043 D61 2.89031 0.00000 0.00000 0.00032 0.00031 2.89062 D62 -0.00057 0.00001 0.00000 0.00066 0.00066 0.00009 D63 -1.18268 0.00001 0.00000 0.00044 0.00045 -1.18223 D64 -2.97080 0.00001 0.00000 0.00064 0.00064 -2.97015 D65 0.62177 0.00000 0.00000 -0.00057 -0.00057 0.62120 D66 1.70689 0.00000 0.00000 0.00004 0.00005 1.70693 D67 -0.08123 0.00000 0.00000 0.00024 0.00024 -0.08099 D68 -2.77186 -0.00001 0.00000 -0.00097 -0.00097 -2.77282 D69 -3.02087 0.00000 0.00000 -0.00031 -0.00031 -3.02118 D70 -1.02926 0.00000 0.00000 -0.00012 -0.00012 -1.02938 D71 1.17223 -0.00002 0.00000 -0.00081 -0.00081 1.17142 D72 1.50204 0.00001 0.00000 0.00038 0.00038 1.50242 D73 -2.78953 0.00000 0.00000 0.00056 0.00057 -2.78897 D74 -0.58804 -0.00002 0.00000 -0.00012 -0.00012 -0.58817 D75 -1.20398 0.00000 0.00000 -0.00087 -0.00087 -1.20485 D76 0.78764 0.00000 0.00000 -0.00069 -0.00069 0.78695 D77 2.98913 -0.00003 0.00000 -0.00138 -0.00138 2.98775 D78 -0.00032 -0.00001 0.00000 0.00067 0.00067 0.00036 D79 -2.19227 0.00001 0.00000 0.00010 0.00011 -2.19216 D80 2.06227 0.00001 0.00000 0.00060 0.00060 2.06287 D81 -2.06216 -0.00001 0.00000 0.00011 0.00011 -2.06205 D82 2.02907 0.00000 0.00000 -0.00045 -0.00045 2.02862 D83 0.00043 0.00000 0.00000 0.00004 0.00004 0.00046 D84 2.19341 -0.00004 0.00000 -0.00038 -0.00038 2.19303 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 31 minutes 29.8 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 18:33:07 2012.