Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632538/Gau-23195.inp" -scrdir="/scratch/webmo-13362/632538/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23196. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C14H14O2 R,S-hydrobenzoin (PCM=chloroform) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 18 A20 19 D19 0 H 22 B22 17 A21 18 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 20 A24 21 D23 0 H 18 B26 19 A25 20 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.5 B14 1.05 B15 1.09 B16 1.54 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 B21 1.4245 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.5 B28 1.05 B29 1.09 A1 109.47122 A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 109.47122 A27 109.47122 A28 109.47122 D1 90. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 -180. D10 180. D11 120. D12 180. D13 -120. D14 10. D15 -180. D16 180. D17 0. D18 0. D19 0. D20 180. D21 -180. D22 -180. D23 180. D24 180. D25 -110. D26 0. D27 130. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,17) 1.54 estimate D2E/DX2 ! ! R3 R(1,28) 1.5 estimate D2E/DX2 ! ! R4 R(1,30) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.5 estimate D2E/DX2 ! ! R7 R(2,16) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.4245 estimate D2E/DX2 ! ! R9 R(3,8) 1.4245 estimate D2E/DX2 ! ! R10 R(4,5) 1.4245 estimate D2E/DX2 ! ! R11 R(4,13) 1.09 estimate D2E/DX2 ! ! R12 R(5,6) 1.4245 estimate D2E/DX2 ! ! R13 R(5,12) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.4245 estimate D2E/DX2 ! ! R15 R(6,11) 1.09 estimate D2E/DX2 ! ! R16 R(7,8) 1.4245 estimate D2E/DX2 ! ! R17 R(7,10) 1.09 estimate D2E/DX2 ! ! R18 R(8,9) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.05 estimate D2E/DX2 ! ! R20 R(17,18) 1.4245 estimate D2E/DX2 ! ! R21 R(17,22) 1.4245 estimate D2E/DX2 ! ! R22 R(18,19) 1.4245 estimate D2E/DX2 ! ! R23 R(18,27) 1.09 estimate D2E/DX2 ! ! R24 R(19,20) 1.4245 estimate D2E/DX2 ! ! R25 R(19,26) 1.09 estimate D2E/DX2 ! ! R26 R(20,21) 1.4245 estimate D2E/DX2 ! ! R27 R(20,25) 1.09 estimate D2E/DX2 ! ! R28 R(21,22) 1.4245 estimate D2E/DX2 ! ! R29 R(21,24) 1.09 estimate D2E/DX2 ! ! R30 R(22,23) 1.09 estimate D2E/DX2 ! ! R31 R(28,29) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,30) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,28) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,30) 109.4712 estimate D2E/DX2 ! ! A6 A(28,1,30) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A12 A(14,2,16) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A24 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A26 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A27 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A28 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A29 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A30 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A31 A(2,14,15) 109.4712 estimate D2E/DX2 ! ! A32 A(1,17,18) 120.0 estimate D2E/DX2 ! ! A33 A(1,17,22) 120.0 estimate D2E/DX2 ! ! A34 A(18,17,22) 120.0 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A36 A(17,18,27) 120.0 estimate D2E/DX2 ! ! A37 A(19,18,27) 120.0 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A39 A(18,19,26) 120.0 estimate D2E/DX2 ! ! A40 A(20,19,26) 120.0 estimate D2E/DX2 ! ! A41 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A42 A(19,20,25) 120.0 estimate D2E/DX2 ! ! A43 A(21,20,25) 120.0 estimate D2E/DX2 ! ! A44 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A45 A(20,21,24) 120.0 estimate D2E/DX2 ! ! A46 A(22,21,24) 120.0 estimate D2E/DX2 ! ! A47 A(17,22,21) 120.0 estimate D2E/DX2 ! ! A48 A(17,22,23) 120.0 estimate D2E/DX2 ! ! A49 A(21,22,23) 120.0 estimate D2E/DX2 ! ! A50 A(1,28,29) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 10.0 estimate D2E/DX2 ! ! D2 D(17,1,2,14) 130.0 estimate D2E/DX2 ! ! D3 D(17,1,2,16) -110.0 estimate D2E/DX2 ! ! D4 D(28,1,2,3) -110.0 estimate D2E/DX2 ! ! D5 D(28,1,2,14) 10.0 estimate D2E/DX2 ! ! D6 D(28,1,2,16) 130.0 estimate D2E/DX2 ! ! D7 D(30,1,2,3) 130.0 estimate D2E/DX2 ! ! D8 D(30,1,2,14) -110.0 estimate D2E/DX2 ! ! D9 D(30,1,2,16) 10.0 estimate D2E/DX2 ! ! D10 D(2,1,17,18) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,17,22) 0.0 estimate D2E/DX2 ! ! D12 D(28,1,17,18) -60.0 estimate D2E/DX2 ! ! D13 D(28,1,17,22) 120.0 estimate D2E/DX2 ! ! D14 D(30,1,17,18) 60.0 estimate D2E/DX2 ! ! D15 D(30,1,17,22) -120.0 estimate D2E/DX2 ! ! D16 D(2,1,28,29) 0.0 estimate D2E/DX2 ! ! D17 D(17,1,28,29) -120.0 estimate D2E/DX2 ! ! D18 D(30,1,28,29) 120.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 90.0 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -90.0 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -30.0 estimate D2E/DX2 ! ! D22 D(14,2,3,8) 150.0 estimate D2E/DX2 ! ! D23 D(16,2,3,4) -150.0 estimate D2E/DX2 ! ! D24 D(16,2,3,8) 30.0 estimate D2E/DX2 ! ! D25 D(1,2,14,15) 180.0 estimate D2E/DX2 ! ! D26 D(3,2,14,15) -60.0 estimate D2E/DX2 ! ! D27 D(16,2,14,15) 60.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D30 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D31 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D32 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D33 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D35 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D36 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D37 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D39 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D40 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D42 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D43 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D44 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D45 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D46 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D47 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D48 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D49 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D50 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D51 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D52 D(1,17,18,19) 180.0 estimate D2E/DX2 ! ! D53 D(1,17,18,27) 0.0 estimate D2E/DX2 ! ! D54 D(22,17,18,19) 0.0 estimate D2E/DX2 ! ! D55 D(22,17,18,27) 180.0 estimate D2E/DX2 ! ! D56 D(1,17,22,21) -180.0 estimate D2E/DX2 ! ! D57 D(1,17,22,23) 0.0 estimate D2E/DX2 ! ! D58 D(18,17,22,21) 0.0 estimate D2E/DX2 ! ! D59 D(18,17,22,23) 180.0 estimate D2E/DX2 ! ! D60 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D61 D(17,18,19,26) 180.0 estimate D2E/DX2 ! ! D62 D(27,18,19,20) 180.0 estimate D2E/DX2 ! ! D63 D(27,18,19,26) 0.0 estimate D2E/DX2 ! ! D64 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D65 D(18,19,20,25) 180.0 estimate D2E/DX2 ! ! D66 D(26,19,20,21) 180.0 estimate D2E/DX2 ! ! D67 D(26,19,20,25) 0.0 estimate D2E/DX2 ! ! D68 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D69 D(19,20,21,24) 180.0 estimate D2E/DX2 ! ! D70 D(25,20,21,22) 180.0 estimate D2E/DX2 ! ! D71 D(25,20,21,24) 0.0 estimate D2E/DX2 ! ! D72 D(20,21,22,17) 0.0 estimate D2E/DX2 ! ! D73 D(20,21,22,23) 180.0 estimate D2E/DX2 ! ! D74 D(24,21,22,17) 180.0 estimate D2E/DX2 ! ! D75 D(24,21,22,23) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 166 maximum allowed number of steps= 180. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.123442 1.233653 2.290750 5 6 0 3.466473 1.233653 2.765583 6 6 0 4.137989 0.000000 3.003000 7 6 0 3.466473 -1.233653 2.765583 8 6 0 2.123442 -1.233653 2.290750 9 1 0 1.609611 -2.177621 2.109083 10 1 0 3.980304 -2.177621 2.947250 11 1 0 5.165651 0.000000 3.366333 12 1 0 3.980304 2.177621 2.947250 13 1 0 1.609611 2.177621 2.109083 14 8 0 -0.707107 1.224745 2.040000 15 1 0 -0.707107 1.224745 3.090000 16 1 0 -0.513831 -0.889981 1.903333 17 6 0 1.429868 -0.252124 -0.513333 18 6 0 1.686211 -0.297325 -1.913849 19 6 0 3.008839 -0.530540 -2.388683 20 6 0 4.075124 -0.718554 -1.463000 21 6 0 3.818780 -0.673354 -0.062484 22 6 0 2.496152 -0.440139 0.412349 23 1 0 2.300003 -0.405553 1.483997 24 1 0 4.634680 -0.817219 0.645831 25 1 0 5.087173 -0.897006 -1.826333 26 1 0 3.204988 -0.565126 -3.460331 27 1 0 0.870311 -0.153459 -2.622164 28 8 0 -0.483690 1.328926 -0.500000 29 1 0 -0.709411 1.949092 0.316667 30 1 0 -0.660568 -0.787235 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.358339 2.567982 1.424500 0.000000 5 C 4.602911 3.878194 2.467306 1.424500 0.000000 6 C 5.112823 4.389000 2.849000 2.467306 1.424500 7 C 4.602911 3.878194 2.467306 2.849000 2.467306 8 C 3.358339 2.567982 1.424500 2.467306 2.849000 9 H 3.432362 2.767081 2.184034 3.454536 3.939000 10 H 5.410281 4.750285 3.454536 3.939000 3.454536 11 H 6.165724 5.479000 3.939000 3.454536 2.184034 12 H 5.410281 4.750285 3.454536 2.184034 1.090000 13 H 3.432362 2.767081 2.184034 1.090000 2.184034 14 O 2.482257 1.500000 2.482257 2.841647 4.236192 15 H 3.398250 2.098214 2.690000 2.941239 4.186179 16 H 2.163046 1.090000 2.163046 3.408096 4.593051 17 C 1.540000 2.514809 2.579114 3.248301 4.136011 18 C 2.567982 3.854969 3.985201 4.495967 5.235486 19 C 3.878194 4.976860 4.736767 5.078720 5.467016 20 C 4.389000 5.112823 4.445457 4.659487 4.697072 21 C 3.878194 4.195765 3.245318 3.471103 3.429105 22 C 2.567982 2.774184 1.994231 2.543400 3.046443 23 H 2.767081 2.336156 1.099023 1.835489 2.385395 24 H 4.750285 4.790370 3.574750 3.635678 3.172402 25 H 5.479000 6.165724 5.391795 5.502162 5.315268 26 H 4.750285 5.966123 5.813182 6.122114 6.485830 27 H 2.767081 4.254950 4.714032 5.256533 6.139378 28 O 1.500000 2.482257 3.468741 3.820274 5.126100 29 H 2.098214 2.408063 3.389151 3.526175 4.893573 30 H 1.090000 2.163046 3.304943 4.344981 5.559369 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.089432 4.897853 3.757473 4.116800 5.862680 15 H 4.998252 4.854661 3.833344 4.231486 5.793815 16 H 4.862177 4.087102 2.687640 2.491857 4.790097 17 C 4.445457 3.982770 3.050791 3.258361 4.710403 18 C 5.502274 5.093440 4.329727 4.441325 5.694617 19 C 5.534139 5.222093 4.814082 4.990052 5.668227 20 C 4.523873 4.303103 4.262045 4.579018 4.646307 21 C 3.154757 2.904483 2.953949 3.443683 3.368591 22 C 3.098519 2.666252 2.072913 2.585286 3.412810 23 H 2.418684 1.920642 1.169519 2.001899 2.846883 24 H 2.543776 2.455906 3.030758 3.625306 2.752350 25 H 5.002802 4.881157 5.084035 5.405638 5.064803 26 H 6.554731 6.267161 5.889958 6.013630 6.652695 27 H 6.507207 6.077392 5.184002 5.198894 6.692358 28 O 5.949535 5.730151 4.599155 4.846142 6.641283 29 H 5.874745 5.793537 4.695948 5.061657 6.778138 30 H 5.914228 5.198257 3.872229 3.633143 5.867779 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 O 6.143976 4.868562 2.505978 0.000000 15 H 6.005468 4.785412 2.690232 1.050000 0.000000 16 H 5.932027 5.540505 3.736512 2.127933 2.432612 17 C 5.391795 4.938018 3.579530 3.642432 4.442051 18 C 6.330500 5.917643 4.723898 4.865963 5.751798 19 C 6.168753 6.062182 5.433403 6.041731 6.848740 20 C 5.002802 5.277038 5.217889 6.238361 6.883019 21 C 3.744897 4.148813 4.210011 5.339182 5.833060 22 C 4.005742 3.934602 3.243074 3.960045 4.494721 23 H 3.452477 3.411349 2.745935 3.465504 3.778865 24 H 2.889794 3.833250 4.501247 5.886256 6.219186 25 H 5.270158 5.784945 6.085579 7.281761 7.889603 26 H 7.125090 7.012907 6.409857 6.982962 7.836770 27 H 7.371268 6.791492 5.325899 5.111112 6.084120 28 O 6.973494 5.703600 3.451015 2.551934 3.598454 29 H 6.900419 5.381972 2.939872 1.869375 2.866367 30 H 6.962398 6.425576 4.478496 3.134683 3.996966 16 17 18 19 20 16 H 0.000000 17 C 3.166245 0.000000 18 C 4.445482 1.424500 0.000000 19 C 5.564154 2.467306 1.424500 0.000000 20 C 5.693864 2.849000 2.467306 1.424500 0.000000 21 C 4.762655 2.467306 2.849000 2.467306 1.424500 22 C 3.389010 1.424500 2.467306 2.849000 2.467306 23 H 2.885858 2.184034 3.454536 3.939000 3.454536 24 H 5.300356 3.454536 3.939000 3.454536 2.184034 25 H 6.729168 3.939000 3.454536 2.184034 1.090000 26 H 6.534833 3.454536 2.184034 1.090000 2.184034 27 H 4.789409 2.184034 1.090000 2.184034 3.454536 28 O 3.271157 2.482257 3.058125 4.384346 5.089432 29 H 3.258235 3.179743 3.969962 5.224258 5.759802 30 H 2.273734 2.163046 2.855081 4.199105 4.862177 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 H 2.184034 1.090000 0.000000 24 H 1.090000 2.184034 2.514500 0.000000 25 H 2.184034 3.454536 4.355242 2.514500 0.000000 26 H 3.454536 3.939000 5.029000 4.355242 2.514500 27 H 3.939000 3.454536 4.355242 5.029000 4.355242 28 O 4.765689 3.583494 3.833224 5.667149 6.143976 29 H 5.246474 3.999152 3.995446 6.026619 6.803904 30 H 4.490884 3.269104 3.510455 5.390637 5.932027 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 O 5.094834 2.921363 0.000000 29 H 5.992455 3.943725 1.050000 0.000000 30 H 4.958150 2.801353 2.127933 2.819976 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -1.236593 1.604458 0.490409 2 6 0 0.253489 1.935943 0.693817 3 6 0 1.107426 0.708709 0.324645 4 6 0 1.572582 0.540453 -1.011214 5 6 0 2.362474 -0.594738 -1.352698 6 6 0 2.687210 -1.561674 -0.358323 7 6 0 2.222054 -1.393418 0.977537 8 6 0 1.432162 -0.258226 1.319021 9 1 0 1.076233 -0.129480 2.341194 10 1 0 2.470535 -2.133299 1.738414 11 1 0 3.291620 -2.430300 -0.619620 12 1 0 2.718403 -0.723484 -2.374872 13 1 0 1.324101 1.280334 -1.772091 14 8 0 0.633002 3.091516 -0.184033 15 1 0 1.648967 3.317529 -0.045346 16 1 0 0.427967 2.199476 1.736989 17 6 0 -1.395819 0.094943 0.230388 18 6 0 -2.690438 -0.457332 0.010943 19 6 0 -2.837723 -1.853633 -0.229577 20 6 0 -1.690389 -2.697660 -0.250651 21 6 0 -0.395770 -2.145386 -0.031206 22 6 0 -0.248486 -0.749084 0.209313 23 1 0 0.742131 -0.326494 0.377229 24 1 0 0.482147 -2.791219 -0.047332 25 1 0 -1.803088 -3.766083 -0.434692 26 1 0 -3.828340 -2.276223 -0.397492 27 1 0 -3.568356 0.188502 0.027068 28 8 0 -1.763764 2.372660 -0.685158 29 1 0 -0.993812 2.957166 -1.095068 30 1 0 -1.795484 1.880032 1.384724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6643235 0.6476258 0.3843572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1103.3275950790 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 9.83D-07 NBFU= 514 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 13330992. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 787 470. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 491. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 513 466. Error on total polarization charges = 0.01689 SCF Done: E(RB3LYP) = -692.214160026 A.U. after 18 cycles NFock= 18 Conv=0.22D-08 -V/T= 2.0042 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16100 -19.12692 -10.26538 -10.24677 -10.23842 Alpha occ. eigenvalues -- -10.22363 -10.19064 -10.18935 -10.18781 -10.18665 Alpha occ. eigenvalues -- -10.18322 -10.18266 -10.18221 -10.17960 -10.17656 Alpha occ. eigenvalues -- -10.14611 -1.03166 -0.98469 -0.97703 -0.84223 Alpha occ. eigenvalues -- -0.80763 -0.78216 -0.75690 -0.73315 -0.73153 Alpha occ. eigenvalues -- -0.64503 -0.64126 -0.62054 -0.59791 -0.59419 Alpha occ. eigenvalues -- -0.54705 -0.52792 -0.51619 -0.49901 -0.49319 Alpha occ. eigenvalues -- -0.48059 -0.46292 -0.45728 -0.44596 -0.43665 Alpha occ. eigenvalues -- -0.43493 -0.42143 -0.41621 -0.38645 -0.37064 Alpha occ. eigenvalues -- -0.36900 -0.36193 -0.36070 -0.35364 -0.34253 Alpha occ. eigenvalues -- -0.31977 -0.31375 -0.29093 -0.28032 -0.25212 Alpha occ. eigenvalues -- -0.23167 -0.15919 Alpha virt. eigenvalues -- -0.06711 -0.04400 -0.02746 -0.00985 0.00243 Alpha virt. eigenvalues -- 0.00523 0.01158 0.01665 0.02723 0.03141 Alpha virt. eigenvalues -- 0.03417 0.03579 0.05072 0.05711 0.05881 Alpha virt. eigenvalues -- 0.06376 0.06593 0.06912 0.07761 0.08024 Alpha virt. eigenvalues -- 0.08914 0.08995 0.09205 0.09853 0.10736 Alpha virt. eigenvalues -- 0.11278 0.11917 0.12135 0.12465 0.13015 Alpha virt. eigenvalues -- 0.13230 0.13621 0.13701 0.14451 0.14578 Alpha virt. eigenvalues -- 0.15451 0.15877 0.16166 0.16786 0.16963 Alpha virt. eigenvalues -- 0.17323 0.17744 0.18180 0.18440 0.18633 Alpha virt. eigenvalues -- 0.18995 0.19290 0.19469 0.19665 0.20082 Alpha virt. eigenvalues -- 0.20370 0.20591 0.21237 0.21807 0.21939 Alpha virt. eigenvalues -- 0.22058 0.22334 0.22816 0.23115 0.23587 Alpha virt. eigenvalues -- 0.24057 0.24313 0.24651 0.24818 0.24956 Alpha virt. eigenvalues -- 0.25637 0.25792 0.26062 0.26558 0.26645 Alpha virt. eigenvalues -- 0.27523 0.28113 0.28274 0.28831 0.28946 Alpha virt. eigenvalues -- 0.29329 0.30173 0.30338 0.30793 0.31368 Alpha virt. eigenvalues -- 0.31859 0.32814 0.32897 0.33533 0.34090 Alpha virt. eigenvalues -- 0.34527 0.35288 0.35391 0.37205 0.38025 Alpha virt. eigenvalues -- 0.39787 0.40242 0.41810 0.42348 0.43703 Alpha virt. eigenvalues -- 0.45103 0.45776 0.46259 0.47927 0.48733 Alpha virt. eigenvalues -- 0.49615 0.50485 0.51090 0.51710 0.52318 Alpha virt. eigenvalues -- 0.52635 0.53253 0.53471 0.54093 0.55023 Alpha virt. eigenvalues -- 0.55322 0.56182 0.56637 0.57616 0.58319 Alpha virt. eigenvalues -- 0.59142 0.60422 0.60518 0.61527 0.61783 Alpha virt. eigenvalues -- 0.61955 0.62502 0.62585 0.63136 0.63503 Alpha virt. eigenvalues -- 0.63729 0.64207 0.64284 0.64892 0.65683 Alpha virt. eigenvalues -- 0.66005 0.66873 0.67392 0.67728 0.68011 Alpha virt. eigenvalues -- 0.68323 0.69263 0.69914 0.70742 0.71427 Alpha virt. eigenvalues -- 0.71798 0.72251 0.72609 0.74225 0.75386 Alpha virt. eigenvalues -- 0.75786 0.76839 0.77407 0.77907 0.78916 Alpha virt. eigenvalues -- 0.78942 0.79706 0.80192 0.80741 0.81608 Alpha virt. eigenvalues -- 0.81755 0.82080 0.82596 0.83466 0.84020 Alpha virt. eigenvalues -- 0.84679 0.85379 0.86124 0.86915 0.89239 Alpha virt. eigenvalues -- 0.90301 0.92003 0.94820 0.95119 0.98462 Alpha virt. eigenvalues -- 0.98980 0.99315 1.00529 1.01153 1.03224 Alpha virt. eigenvalues -- 1.04308 1.06347 1.07121 1.08332 1.08811 Alpha virt. eigenvalues -- 1.11294 1.12055 1.13234 1.13510 1.14895 Alpha virt. eigenvalues -- 1.15878 1.16819 1.17174 1.18691 1.18954 Alpha virt. eigenvalues -- 1.19897 1.21509 1.22732 1.23260 1.23320 Alpha virt. eigenvalues -- 1.24718 1.25109 1.25887 1.27228 1.27825 Alpha virt. eigenvalues -- 1.28126 1.28997 1.29789 1.30432 1.30911 Alpha virt. eigenvalues -- 1.32317 1.32964 1.33124 1.33759 1.34563 Alpha virt. eigenvalues -- 1.35230 1.36222 1.37543 1.38269 1.38991 Alpha virt. eigenvalues -- 1.40996 1.41403 1.42046 1.44312 1.45409 Alpha virt. eigenvalues -- 1.46226 1.47211 1.49082 1.50797 1.50950 Alpha virt. eigenvalues -- 1.51385 1.53231 1.54255 1.55019 1.56282 Alpha virt. eigenvalues -- 1.56845 1.57721 1.58600 1.59166 1.60026 Alpha virt. eigenvalues -- 1.60790 1.61664 1.63117 1.64705 1.66218 Alpha virt. eigenvalues -- 1.66858 1.69379 1.69547 1.70892 1.71020 Alpha virt. eigenvalues -- 1.74097 1.76238 1.78370 1.79844 1.80464 Alpha virt. eigenvalues -- 1.80890 1.82237 1.84699 1.87859 1.89451 Alpha virt. eigenvalues -- 1.91505 1.92887 1.95924 1.97359 2.00336 Alpha virt. eigenvalues -- 2.01536 2.03080 2.05092 2.05431 2.07113 Alpha virt. eigenvalues -- 2.08839 2.10566 2.12664 2.14977 2.17640 Alpha virt. eigenvalues -- 2.21058 2.24384 2.25151 2.25657 2.28099 Alpha virt. eigenvalues -- 2.30831 2.32168 2.33165 2.33966 2.35319 Alpha virt. eigenvalues -- 2.37375 2.42376 2.43778 2.47882 2.49459 Alpha virt. eigenvalues -- 2.54662 2.55692 2.57986 2.61838 2.62953 Alpha virt. eigenvalues -- 2.63878 2.64540 2.66572 2.69484 2.70123 Alpha virt. eigenvalues -- 2.71785 2.74807 2.75529 2.76914 2.77435 Alpha virt. eigenvalues -- 2.78022 2.79636 2.81795 2.83271 2.83364 Alpha virt. eigenvalues -- 2.84785 2.85794 2.85991 2.86720 2.87339 Alpha virt. eigenvalues -- 2.88346 2.90359 2.91381 2.92939 2.93667 Alpha virt. eigenvalues -- 2.95134 2.95679 2.97653 2.99506 3.01931 Alpha virt. eigenvalues -- 3.03256 3.03994 3.07268 3.10186 3.11304 Alpha virt. eigenvalues -- 3.11436 3.13977 3.17479 3.18528 3.18815 Alpha virt. eigenvalues -- 3.20099 3.21740 3.23057 3.24079 3.27794 Alpha virt. eigenvalues -- 3.29753 3.30712 3.32358 3.32709 3.34663 Alpha virt. eigenvalues -- 3.34828 3.36763 3.37257 3.38277 3.39822 Alpha virt. eigenvalues -- 3.42026 3.43330 3.44230 3.45782 3.45983 Alpha virt. eigenvalues -- 3.47380 3.48664 3.50311 3.50919 3.52560 Alpha virt. eigenvalues -- 3.53232 3.53948 3.55329 3.56182 3.57845 Alpha virt. eigenvalues -- 3.58265 3.58647 3.59369 3.59720 3.61405 Alpha virt. eigenvalues -- 3.62939 3.63015 3.63965 3.65344 3.67021 Alpha virt. eigenvalues -- 3.67773 3.69569 3.70446 3.71431 3.72064 Alpha virt. eigenvalues -- 3.72952 3.74615 3.75943 3.76600 3.76706 Alpha virt. eigenvalues -- 3.78184 3.78391 3.79115 3.81101 3.81918 Alpha virt. eigenvalues -- 3.83479 3.83777 3.85961 3.88537 3.89329 Alpha virt. eigenvalues -- 3.91207 3.91975 3.92754 3.93856 3.94401 Alpha virt. eigenvalues -- 3.96698 3.97285 3.98235 4.00623 4.02098 Alpha virt. eigenvalues -- 4.03954 4.06908 4.10096 4.10378 4.13520 Alpha virt. eigenvalues -- 4.17559 4.19010 4.23415 4.27103 4.29652 Alpha virt. eigenvalues -- 4.35457 4.44996 4.49736 4.53154 4.54365 Alpha virt. eigenvalues -- 4.55736 4.64191 4.66376 4.70826 4.79345 Alpha virt. eigenvalues -- 4.83103 4.90248 4.92742 5.12354 5.15144 Alpha virt. eigenvalues -- 5.17568 5.20349 5.35641 5.40277 5.55946 Alpha virt. eigenvalues -- 5.67410 6.88628 6.90274 6.98179 7.00242 Alpha virt. eigenvalues -- 7.05511 7.08770 7.14192 7.16705 7.39317 Alpha virt. eigenvalues -- 7.42084 23.79339 23.81411 23.88898 23.92180 Alpha virt. eigenvalues -- 23.96014 23.97743 23.99347 23.99412 24.06778 Alpha virt. eigenvalues -- 24.08726 24.12031 24.17840 24.24181 24.26939 Alpha virt. eigenvalues -- 49.94999 50.01846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.596042 -5.256976 2.639224 -0.002884 0.406815 -0.068495 2 C -5.256976 13.350510 -4.340477 -1.205341 -1.250152 -0.035935 3 C 2.639224 -4.340477 13.636817 -1.713119 1.255017 -1.508990 4 C -0.002884 -1.205341 -1.713119 12.754718 -1.459856 0.945259 5 C 0.406815 -1.250152 1.255017 -1.459856 7.752971 -0.291862 6 C -0.068495 -0.035935 -1.508990 0.945259 -0.291862 6.582292 7 C 0.367864 -0.579203 1.403791 -1.035918 1.106863 -0.821324 8 C -0.628275 2.337897 -2.796798 -3.579009 -0.884096 0.501681 9 H 0.016134 -0.041351 0.006339 0.036117 -0.004834 0.018111 10 H -0.001174 0.001949 -0.014810 -0.011210 0.028869 -0.082075 11 H -0.000551 0.000989 -0.000847 0.011219 -0.071821 0.457833 12 H 0.002456 -0.000749 0.016278 -0.069620 0.454390 -0.077345 13 H 0.013850 -0.022541 -0.015064 0.442309 -0.107787 0.015199 14 O 0.096731 -0.037265 -0.040088 0.052568 0.135648 0.004386 15 H -0.112978 0.187758 -0.110832 0.051856 -0.005280 0.002513 16 H 0.042258 0.323485 0.093317 0.033168 0.018007 -0.006621 17 C -3.999737 2.194502 -0.852318 -0.456026 -0.017445 -0.106572 18 C 1.922854 -1.194850 0.466081 -0.147945 0.169279 -0.011234 19 C -0.151921 -0.081397 0.109056 -0.049341 0.038158 -0.003379 20 C -0.227510 0.299545 -0.619050 0.348635 -0.274122 0.162834 21 C -0.024661 -0.236942 0.569759 -0.311366 0.416602 -0.339473 22 C -3.205430 1.963512 -2.607597 1.576504 -1.137044 0.667516 23 H -0.167299 -0.024404 -0.822135 0.578263 -0.278926 0.348407 24 H 0.006319 -0.004946 0.048964 -0.031788 0.020021 -0.052477 25 H 0.001534 0.000290 0.001458 -0.001508 0.001579 -0.004026 26 H 0.002532 -0.000428 0.000519 0.000322 -0.000074 0.000167 27 H 0.019883 0.000719 0.003442 -0.001496 0.000648 -0.000684 28 O 0.416318 -0.062979 0.142937 -0.096096 0.021364 -0.000169 29 H -0.012557 0.024816 -0.042183 -0.014348 0.003659 -0.000462 30 H 0.519500 -0.045833 0.010638 -0.035301 0.000862 -0.000655 7 8 9 10 11 12 1 C 0.367864 -0.628275 0.016134 -0.001174 -0.000551 0.002456 2 C -0.579203 2.337897 -0.041351 0.001949 0.000989 -0.000749 3 C 1.403791 -2.796798 0.006339 -0.014810 -0.000847 0.016278 4 C -1.035918 -3.579009 0.036117 -0.011210 0.011219 -0.069620 5 C 1.106863 -0.884096 -0.004834 0.028869 -0.071821 0.454390 6 C -0.821324 0.501681 0.018111 -0.082075 0.457833 -0.077345 7 C 7.540007 -0.954579 -0.055117 0.509003 -0.062982 0.033561 8 C -0.954579 12.853186 0.374849 -0.087565 0.011832 -0.021968 9 H -0.055117 0.374849 0.501216 -0.004420 -0.000269 0.000076 10 H 0.509003 -0.087565 -0.004420 0.541003 -0.005300 -0.000316 11 H -0.062982 0.011832 -0.000269 -0.005300 0.553603 -0.005189 12 H 0.033561 -0.021968 0.000076 -0.000316 -0.005189 0.558778 13 H -0.007868 0.038467 -0.000224 0.000063 -0.000276 -0.004228 14 O 0.019426 -0.038741 0.000782 0.000014 -0.000010 0.000085 15 H -0.006306 -0.014931 0.000141 -0.000000 -0.000001 0.000032 16 H 0.020487 -0.125336 0.004093 -0.000016 -0.000002 0.000019 17 C 0.093671 0.251876 -0.000738 -0.000121 -0.000858 0.001684 18 C 0.069507 0.294143 0.003427 -0.001558 -0.000265 -0.000375 19 C -0.026888 0.026795 -0.000983 0.000073 0.000036 -0.000287 20 C -0.462272 0.159838 -0.000472 -0.002790 -0.002628 -0.001973 21 C 0.273372 0.192473 -0.005516 -0.019689 -0.013866 -0.008590 22 C -0.921666 -0.985316 0.015083 0.026827 0.018775 0.014519 23 H -0.504743 -0.231234 -0.009732 0.006000 -0.002892 -0.001994 24 H 0.085228 -0.039950 0.000225 -0.000716 0.000664 0.000029 25 H 0.003605 -0.000515 0.000003 0.000016 0.000004 0.000001 26 H -0.000535 0.000368 -0.000001 0.000000 0.000000 0.000000 27 H 0.001921 -0.001783 0.000000 -0.000000 0.000000 0.000000 28 O 0.000545 0.002343 -0.000007 -0.000001 -0.000000 -0.000006 29 H -0.000091 0.016627 -0.000021 -0.000000 0.000000 -0.000001 30 H -0.000194 0.059329 -0.000476 -0.000006 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.013850 0.096731 -0.112978 0.042258 -3.999737 1.922854 2 C -0.022541 -0.037265 0.187758 0.323485 2.194502 -1.194850 3 C -0.015064 -0.040088 -0.110832 0.093317 -0.852318 0.466081 4 C 0.442309 0.052568 0.051856 0.033168 -0.456026 -0.147945 5 C -0.107787 0.135648 -0.005280 0.018007 -0.017445 0.169279 6 C 0.015199 0.004386 0.002513 -0.006621 -0.106572 -0.011234 7 C -0.007868 0.019426 -0.006306 0.020487 0.093671 0.069507 8 C 0.038467 -0.038741 -0.014931 -0.125336 0.251876 0.294143 9 H -0.000224 0.000782 0.000141 0.004093 -0.000738 0.003427 10 H 0.000063 0.000014 -0.000000 -0.000016 -0.000121 -0.001558 11 H -0.000276 -0.000010 -0.000001 -0.000002 -0.000858 -0.000265 12 H -0.004228 0.000085 0.000032 0.000019 0.001684 -0.000375 13 H 0.528666 0.002632 -0.001881 -0.000110 -0.005400 0.000141 14 O 0.002632 8.152227 0.207775 -0.037976 -0.065213 0.021315 15 H -0.001881 0.207775 0.448745 -0.005046 0.026130 -0.005828 16 H -0.000110 -0.037976 -0.005046 0.567840 -0.057815 0.024428 17 C -0.005400 -0.065213 0.026130 -0.057815 9.651142 -2.184356 18 C 0.000141 0.021315 -0.005828 0.024428 -2.184356 7.515099 19 C -0.000491 0.002311 -0.000495 0.001008 -0.454856 0.551399 20 C 0.001636 -0.002946 0.000928 -0.002772 0.158755 -0.287272 21 C 0.000498 -0.005553 0.005010 0.002118 -0.566361 0.733790 22 C -0.012129 -0.026417 0.015575 -0.030596 2.271117 -1.877900 23 H 0.007647 -0.003600 0.004523 -0.013488 -0.173173 -0.158044 24 H -0.000030 0.000026 -0.000003 0.000018 0.013569 0.004632 25 H 0.000001 0.000000 -0.000000 0.000000 0.007711 0.010624 26 H -0.000000 -0.000001 0.000000 -0.000001 0.001419 -0.027178 27 H 0.000003 0.000078 0.000000 0.000018 -0.060334 0.409108 28 O -0.001400 -0.028956 0.003985 0.005533 -0.164569 0.052143 29 H -0.000511 0.007239 -0.000689 -0.000986 0.066456 -0.019499 30 H -0.000150 -0.001944 -0.000165 -0.011816 -0.155229 0.040670 19 20 21 22 23 24 1 C -0.151921 -0.227510 -0.024661 -3.205430 -0.167299 0.006319 2 C -0.081397 0.299545 -0.236942 1.963512 -0.024404 -0.004946 3 C 0.109056 -0.619050 0.569759 -2.607597 -0.822135 0.048964 4 C -0.049341 0.348635 -0.311366 1.576504 0.578263 -0.031788 5 C 0.038158 -0.274122 0.416602 -1.137044 -0.278926 0.020021 6 C -0.003379 0.162834 -0.339473 0.667516 0.348407 -0.052477 7 C -0.026888 -0.462272 0.273372 -0.921666 -0.504743 0.085228 8 C 0.026795 0.159838 0.192473 -0.985316 -0.231234 -0.039950 9 H -0.000983 -0.000472 -0.005516 0.015083 -0.009732 0.000225 10 H 0.000073 -0.002790 -0.019689 0.026827 0.006000 -0.000716 11 H 0.000036 -0.002628 -0.013866 0.018775 -0.002892 0.000664 12 H -0.000287 -0.001973 -0.008590 0.014519 -0.001994 0.000029 13 H -0.000491 0.001636 0.000498 -0.012129 0.007647 -0.000030 14 O 0.002311 -0.002946 -0.005553 -0.026417 -0.003600 0.000026 15 H -0.000495 0.000928 0.005010 0.015575 0.004523 -0.000003 16 H 0.001008 -0.002772 0.002118 -0.030596 -0.013488 0.000018 17 C -0.454856 0.158755 -0.566361 2.271117 -0.173173 0.013569 18 C 0.551399 -0.287272 0.733790 -1.877900 -0.158044 0.004632 19 C 5.617353 0.182821 -0.068953 0.261650 -0.031309 0.005697 20 C 0.182821 6.911438 -0.421603 -0.047278 0.228401 -0.130364 21 C -0.068953 -0.421603 7.119221 -1.472943 -0.165515 0.462329 22 C 0.261650 -0.047278 -1.472943 10.389746 0.783186 -0.042429 23 H -0.031309 0.228401 -0.165515 0.783186 1.652427 -0.017469 24 H 0.005697 -0.130364 0.462329 -0.042429 -0.017469 0.560719 25 H -0.071067 0.397056 -0.000600 -0.011190 -0.000593 -0.002943 26 H 0.414432 -0.049085 -0.010124 0.005594 0.000172 -0.000350 27 H -0.052346 0.018980 0.010838 -0.014676 -0.000681 0.000087 28 O 0.007296 -0.006620 0.015919 -0.133060 -0.007319 0.000058 29 H -0.000432 -0.000686 -0.000031 0.000821 0.000045 -0.000001 30 H -0.001930 -0.001454 0.005700 -0.048782 0.000158 0.000022 25 26 27 28 29 30 1 C 0.001534 0.002532 0.019883 0.416318 -0.012557 0.519500 2 C 0.000290 -0.000428 0.000719 -0.062979 0.024816 -0.045833 3 C 0.001458 0.000519 0.003442 0.142937 -0.042183 0.010638 4 C -0.001508 0.000322 -0.001496 -0.096096 -0.014348 -0.035301 5 C 0.001579 -0.000074 0.000648 0.021364 0.003659 0.000862 6 C -0.004026 0.000167 -0.000684 -0.000169 -0.000462 -0.000655 7 C 0.003605 -0.000535 0.001921 0.000545 -0.000091 -0.000194 8 C -0.000515 0.000368 -0.001783 0.002343 0.016627 0.059329 9 H 0.000003 -0.000001 0.000000 -0.000007 -0.000021 -0.000476 10 H 0.000016 0.000000 -0.000000 -0.000001 -0.000000 -0.000006 11 H 0.000004 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000001 0.000000 0.000000 -0.000006 -0.000001 -0.000001 13 H 0.000001 -0.000000 0.000003 -0.001400 -0.000511 -0.000150 14 O 0.000000 -0.000001 0.000078 -0.028956 0.007239 -0.001944 15 H -0.000000 0.000000 0.000000 0.003985 -0.000689 -0.000165 16 H 0.000000 -0.000001 0.000018 0.005533 -0.000986 -0.011816 17 C 0.007711 0.001419 -0.060334 -0.164569 0.066456 -0.155229 18 C 0.010624 -0.027178 0.409108 0.052143 -0.019499 0.040670 19 C -0.071067 0.414432 -0.052346 0.007296 -0.000432 -0.001930 20 C 0.397056 -0.049085 0.018980 -0.006620 -0.000686 -0.001454 21 C -0.000600 -0.010124 0.010838 0.015919 -0.000031 0.005700 22 C -0.011190 0.005594 -0.014676 -0.133060 0.000821 -0.048782 23 H -0.000593 0.000172 -0.000681 -0.007319 0.000045 0.000158 24 H -0.002943 -0.000350 0.000087 0.000058 -0.000001 0.000022 25 H 0.571871 -0.004454 -0.000308 -0.000003 -0.000000 -0.000000 26 H -0.004454 0.565825 -0.004585 0.000028 -0.000001 -0.000011 27 H -0.000308 -0.004585 0.558357 0.001626 -0.000140 0.002679 28 O -0.000003 0.000028 0.001626 8.097152 0.251531 -0.059504 29 H -0.000000 -0.000001 -0.000140 0.251531 0.417153 0.004192 30 H -0.000000 -0.000011 0.002679 -0.059504 0.004192 0.589335 Mulliken charges: 1 1 C -0.209867 2 C -0.264203 3 C 1.080670 4 C -0.608766 5 C -0.047451 6 C -0.294419 7 C -0.089166 8 C -0.731608 9 H 0.147563 10 H 0.117951 11 H 0.112804 12 H 0.110735 13 H 0.128976 14 O -0.414533 15 H 0.309464 16 H 0.156783 17 C 0.583088 18 C -0.372339 19 C -0.222010 20 C -0.329970 21 C -0.135844 22 C 0.564030 23 H 0.005323 24 H 0.114856 25 H 0.101456 26 H 0.105450 27 H 0.108646 28 O -0.458090 29 H 0.300101 30 H 0.130369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079498 2 C -0.107420 3 C 1.080670 4 C -0.479790 5 C 0.063283 6 C -0.181615 7 C 0.028786 8 C -0.584045 14 O -0.105068 17 C 0.583088 18 C -0.263693 19 C -0.116560 20 C -0.228514 21 C -0.020988 22 C 0.569353 28 O -0.157989 Electronic spatial extent (au): = 3039.1846 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8587 Y= -0.7315 Z= 2.3284 Tot= 3.7589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.2741 YY= -91.2681 ZZ= -91.6466 XY= 5.1001 XZ= -3.3595 YZ= 3.8703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5445 YY= 2.4615 ZZ= 2.0830 XY= 5.1001 XZ= -3.3595 YZ= 3.8703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1614 YYY= 4.4200 ZZZ= 2.5101 XYY= 32.0627 XXY= -11.5451 XXZ= -4.6951 XZZ= 12.3676 YZZ= 18.4506 YYZ= 0.8467 XYZ= -8.2896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1970.2922 YYYY= -1721.6710 ZZZZ= -402.9372 XXXY= 27.8825 XXXZ= -27.5027 YYYX= 77.0306 YYYZ= 1.0388 ZZZX= -14.3749 ZZZY= -11.2266 XXYY= -570.0370 XXZZ= -409.6605 YYZZ= -359.6315 XXYZ= 26.4764 YYXZ= 7.6035 ZZXY= -23.5542 N-N= 1.103327595079D+03 E-N=-3.818754553964D+03 KE= 6.892916022280D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.005211453 0.036903730 -0.006569929 2 6 0.005662959 0.019836394 0.020510746 3 6 -0.117592844 0.098879980 0.149631652 4 6 -0.017896428 -0.001828401 0.037963609 5 6 0.006876012 -0.032617520 0.002634157 6 6 -0.018610464 0.028528800 -0.006575149 7 6 -0.031389262 -0.004371778 0.018884171 8 6 0.012757637 -0.085783731 0.165386004 9 1 0.001412549 0.007735352 -0.003975877 10 1 -0.005110455 0.003957131 -0.003315392 11 1 -0.004939309 -0.000201579 -0.001640235 12 1 -0.002653562 -0.004521288 -0.001018940 13 1 0.001381469 -0.008613865 -0.000995574 14 8 0.010225330 -0.029207084 0.043744510 15 1 0.003718673 -0.003938399 -0.062256471 16 1 0.000259437 0.001209345 0.002273562 17 6 0.012056792 -0.003856778 -0.009373664 18 6 0.019877131 -0.005684481 0.009972882 19 6 -0.008923196 0.002325983 0.020745648 20 6 -0.018489106 0.005560723 0.012158728 21 6 -0.013652823 -0.000966524 -0.033204867 22 6 0.055399319 0.001423637 -0.198956994 23 1 0.105759325 0.008722993 -0.152331199 24 1 -0.005154165 -0.003039017 -0.005750600 25 1 -0.003403383 0.001535388 0.000770542 26 1 -0.001275805 -0.000239562 0.004642958 27 1 0.003129440 -0.001100155 0.002392047 28 8 -0.003868728 0.006120629 0.038730598 29 1 0.013834286 -0.042219108 -0.041073756 30 1 -0.004602281 0.005449187 -0.003403166 ------------------------------------------------------------------- Cartesian Forces: Max 0.198956994 RMS 0.044877894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.114008297 RMS 0.172349853 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.01154 0.01154 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.05068 0.05068 Eigenvalues --- 0.05326 0.05326 0.07359 0.07359 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17084 0.17084 0.19698 0.19698 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23483 Eigenvalues --- 0.23483 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38396 0.38584 0.38584 0.39877 Eigenvalues --- 0.39877 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-2.05483646D+00 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.34237875 RMS(Int)= 0.01202200 Iteration 2 RMS(Cart)= 0.12866267 RMS(Int)= 0.00147869 Iteration 3 RMS(Cart)= 0.00346660 RMS(Int)= 0.00042466 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00042466 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.36125 0.00000 0.05396 0.05396 2.96414 R2 2.91018 0.25046 0.00000 0.03741 0.03741 2.94759 R3 2.83459 -0.03442 0.00000 -0.00506 -0.00506 2.82953 R4 2.05980 -0.00001 0.00000 -0.00000 -0.00000 2.05980 R5 2.91018 -0.04670 0.00000 -0.00698 -0.00698 2.90320 R6 2.83459 -0.03981 0.00000 -0.00585 -0.00585 2.82874 R7 2.05980 -0.00035 0.00000 -0.00005 -0.00005 2.05975 R8 2.69191 -0.02796 0.00000 -0.00392 -0.00392 2.68799 R9 2.69191 0.07693 0.00000 0.01092 0.01093 2.70284 R10 2.69191 -0.00989 0.00000 -0.00142 -0.00142 2.69049 R11 2.05980 -0.00794 0.00000 -0.00116 -0.00116 2.05865 R12 2.69191 -0.02702 0.00000 -0.00387 -0.00387 2.68804 R13 2.05980 -0.00533 0.00000 -0.00078 -0.00078 2.05903 R14 2.69191 -0.00054 0.00000 -0.00010 -0.00010 2.69181 R15 2.05980 -0.00520 0.00000 -0.00076 -0.00076 2.05904 R16 2.69191 -0.03974 0.00000 -0.00559 -0.00559 2.68632 R17 2.05980 -0.00639 0.00000 -0.00093 -0.00093 2.05887 R18 2.05980 -0.00670 0.00000 -0.00098 -0.00098 2.05883 R19 1.98421 -0.06225 0.00000 -0.00887 -0.00887 1.97534 R20 2.69191 0.03230 0.00000 0.00459 0.00461 2.69653 R21 2.69191 -0.06406 0.00000 -0.00903 -0.00900 2.68291 R22 2.69191 -0.04403 0.00000 -0.00622 -0.00623 2.68569 R23 2.05980 -0.00404 0.00000 -0.00059 -0.00059 2.05921 R24 2.69191 -0.09272 0.00000 -0.01313 -0.01316 2.67876 R25 2.05980 -0.00479 0.00000 -0.00070 -0.00070 2.05911 R26 2.69191 -0.08384 0.00000 -0.01188 -0.01190 2.68002 R27 2.05980 -0.00367 0.00000 -0.00053 -0.00053 2.05927 R28 2.69191 -0.00387 0.00000 -0.00055 -0.00054 2.69137 R29 2.05980 -0.00720 0.00000 -0.00105 -0.00105 2.05875 R30 2.05980 -0.16852 0.00000 -0.02451 -0.02451 2.03529 R31 1.98421 -0.05986 0.00000 -0.00853 -0.00853 1.97569 A1 1.91063 1.11401 0.00000 0.17388 0.17480 2.08543 A2 1.91063 -0.32827 0.00000 -0.05018 -0.04906 1.86157 A3 1.91063 -0.29343 0.00000 -0.04571 -0.04593 1.86470 A4 1.91063 -0.39293 0.00000 -0.06056 -0.05975 1.85088 A5 1.91063 -0.28394 0.00000 -0.04410 -0.04433 1.86630 A6 1.91063 0.18457 0.00000 0.02667 0.02363 1.93426 A7 1.91063 0.85415 0.00000 0.13326 0.13372 2.04435 A8 1.91063 -0.32929 0.00000 -0.05069 -0.05007 1.86057 A9 1.91063 -0.16143 0.00000 -0.02482 -0.02500 1.88563 A10 1.91063 -0.25681 0.00000 -0.03959 -0.03849 1.87214 A11 1.91063 -0.25081 0.00000 -0.03900 -0.03958 1.87106 A12 1.91063 0.14419 0.00000 0.02084 0.01908 1.92972 A13 2.09440 0.01877 0.00000 0.00280 0.00278 2.09717 A14 2.09440 -0.02112 0.00000 -0.00325 -0.00327 2.09112 A15 2.09440 0.00235 0.00000 0.00044 0.00043 2.09482 A16 2.09440 -0.01160 0.00000 -0.00178 -0.00177 2.09262 A17 2.09440 0.00223 0.00000 0.00033 0.00032 2.09472 A18 2.09440 0.00937 0.00000 0.00145 0.00145 2.09585 A19 2.09440 0.01145 0.00000 0.00168 0.00168 2.09607 A20 2.09440 -0.00594 0.00000 -0.00087 -0.00087 2.09352 A21 2.09440 -0.00552 0.00000 -0.00081 -0.00081 2.09359 A22 2.09440 0.01332 0.00000 0.00196 0.00196 2.09635 A23 2.09440 -0.00646 0.00000 -0.00095 -0.00095 2.09345 A24 2.09440 -0.00686 0.00000 -0.00101 -0.00101 2.09338 A25 2.09440 -0.00564 0.00000 -0.00087 -0.00087 2.09353 A26 2.09440 0.00606 0.00000 0.00095 0.00095 2.09534 A27 2.09440 -0.00042 0.00000 -0.00008 -0.00008 2.09432 A28 2.09440 -0.00988 0.00000 -0.00143 -0.00143 2.09297 A29 2.09440 0.00097 0.00000 0.00009 0.00009 2.09448 A30 2.09440 0.00892 0.00000 0.00134 0.00134 2.09574 A31 1.91063 -0.01046 0.00000 -0.00165 -0.00165 1.90898 A32 2.09440 -0.49686 0.00000 -0.07535 -0.07537 2.01903 A33 2.09440 0.68051 0.00000 0.10320 0.10317 2.19757 A34 2.09440 -0.18365 0.00000 -0.02785 -0.02781 2.06659 A35 2.09440 0.12233 0.00000 0.01877 0.01878 2.11317 A36 2.09440 -0.06085 0.00000 -0.00933 -0.00934 2.08506 A37 2.09440 -0.06148 0.00000 -0.00943 -0.00944 2.08496 A38 2.09440 -0.00642 0.00000 -0.00107 -0.00111 2.09329 A39 2.09440 0.00285 0.00000 0.00048 0.00050 2.09489 A40 2.09440 0.00357 0.00000 0.00059 0.00061 2.09501 A41 2.09440 -0.04971 0.00000 -0.00776 -0.00780 2.08659 A42 2.09440 0.02436 0.00000 0.00380 0.00382 2.09822 A43 2.09440 0.02535 0.00000 0.00396 0.00398 2.09838 A44 2.09440 0.03575 0.00000 0.00540 0.00539 2.09978 A45 2.09440 -0.01933 0.00000 -0.00293 -0.00292 2.09147 A46 2.09440 -0.01641 0.00000 -0.00247 -0.00246 2.09193 A47 2.09440 0.08170 0.00000 0.01252 0.01255 2.10695 A48 2.09440 0.03441 0.00000 0.00562 0.00560 2.10000 A49 2.09440 -0.11611 0.00000 -0.01814 -0.01815 2.07624 A50 1.91063 -0.01731 0.00000 -0.00273 -0.00273 1.90790 D1 0.17453 -0.02873 0.00000 -0.00446 -0.00406 0.17047 D2 2.26893 -0.02185 0.00000 -0.00238 -0.00313 2.26580 D3 -1.91986 -0.14576 0.00000 -0.02310 -0.02311 -1.94298 D4 -1.91986 -0.02866 0.00000 -0.00605 -0.00488 -1.92474 D5 0.17453 -0.02178 0.00000 -0.00397 -0.00395 0.17059 D6 2.26893 -0.14568 0.00000 -0.02468 -0.02393 2.24500 D7 2.26893 0.12601 0.00000 0.02001 0.02001 2.28893 D8 -1.91986 0.13289 0.00000 0.02209 0.02094 -1.89892 D9 0.17453 0.00898 0.00000 0.00137 0.00095 0.17549 D10 -3.14159 0.02006 0.00000 0.00239 0.00290 -3.13869 D11 0.00000 0.01277 0.00000 0.00116 0.00166 0.00166 D12 -1.04720 0.05958 0.00000 0.01033 0.00911 -1.03808 D13 2.09440 0.05229 0.00000 0.00910 0.00787 2.10226 D14 1.04720 -0.12887 0.00000 -0.02110 -0.02037 1.02683 D15 -2.09440 -0.13616 0.00000 -0.02233 -0.02161 -2.11601 D16 0.00000 0.45580 0.00000 0.07169 0.07218 0.07218 D17 -2.09440 -0.46693 0.00000 -0.07346 -0.07386 -2.16826 D18 2.09440 0.00842 0.00000 0.00131 0.00123 2.09562 D19 1.57080 -0.08265 0.00000 -0.01290 -0.01284 1.55795 D20 -1.57080 -0.15839 0.00000 -0.02571 -0.02565 -1.59645 D21 -0.52360 -0.04515 0.00000 -0.00818 -0.00764 -0.53124 D22 2.61799 -0.12089 0.00000 -0.02099 -0.02045 2.59755 D23 -2.61799 0.08911 0.00000 0.01442 0.01382 -2.60417 D24 0.52360 0.01337 0.00000 0.00161 0.00101 0.52461 D25 3.14159 -0.33197 0.00000 -0.05207 -0.05244 3.08915 D26 -1.04720 0.35523 0.00000 0.05586 0.05628 -0.99091 D27 1.04720 -0.02091 0.00000 -0.00339 -0.00344 1.04375 D28 3.14159 -0.04907 0.00000 -0.00830 -0.00832 3.13327 D29 -0.00000 -0.04963 0.00000 -0.00839 -0.00841 -0.00841 D30 0.00000 0.02667 0.00000 0.00452 0.00452 0.00452 D31 3.14159 0.02611 0.00000 0.00442 0.00442 -3.13717 D32 3.14159 0.05526 0.00000 0.00934 0.00932 -3.13227 D33 -0.00000 0.04989 0.00000 0.00844 0.00842 0.00842 D34 0.00000 -0.02048 0.00000 -0.00347 -0.00347 -0.00347 D35 3.14159 -0.02585 0.00000 -0.00438 -0.00437 3.13722 D36 -0.00000 -0.01497 0.00000 -0.00253 -0.00254 -0.00254 D37 3.14159 -0.00715 0.00000 -0.00121 -0.00121 3.14038 D38 3.14159 -0.01442 0.00000 -0.00244 -0.00245 3.13915 D39 0.00000 -0.00660 0.00000 -0.00111 -0.00112 -0.00112 D40 0.00000 -0.00291 0.00000 -0.00049 -0.00049 -0.00049 D41 -3.14159 0.00495 0.00000 0.00084 0.00084 -3.14076 D42 3.14159 -0.01073 0.00000 -0.00182 -0.00182 3.13977 D43 -0.00000 -0.00287 0.00000 -0.00049 -0.00049 -0.00049 D44 0.00000 0.00910 0.00000 0.00154 0.00154 0.00154 D45 3.14159 0.00852 0.00000 0.00144 0.00144 -3.14015 D46 3.14159 0.00124 0.00000 0.00021 0.00021 -3.14138 D47 -0.00000 0.00066 0.00000 0.00011 0.00011 0.00011 D48 -0.00000 0.00260 0.00000 0.00045 0.00044 0.00044 D49 3.14159 0.00797 0.00000 0.00135 0.00134 -3.14025 D50 3.14159 0.00318 0.00000 0.00054 0.00054 -3.14105 D51 0.00000 0.00855 0.00000 0.00144 0.00144 0.00144 D52 3.14159 -0.00095 0.00000 -0.00016 -0.00009 3.14150 D53 0.00000 -0.00342 0.00000 -0.00058 -0.00052 -0.00052 D54 -0.00000 0.00635 0.00000 0.00107 0.00106 0.00106 D55 -3.14159 0.00387 0.00000 0.00065 0.00063 -3.14097 D56 3.14159 -0.00036 0.00000 -0.00006 -0.00000 3.14159 D57 -0.00000 -0.00899 0.00000 -0.00151 -0.00148 -0.00148 D58 0.00000 -0.00765 0.00000 -0.00129 -0.00128 -0.00128 D59 3.14159 -0.01629 0.00000 -0.00275 -0.00276 3.13883 D60 -0.00000 -0.00152 0.00000 -0.00026 -0.00025 -0.00025 D61 3.14159 -0.00201 0.00000 -0.00034 -0.00034 3.14125 D62 3.14159 0.00095 0.00000 0.00016 0.00018 -3.14141 D63 -0.00000 0.00047 0.00000 0.00008 0.00009 0.00009 D64 0.00000 -0.00200 0.00000 -0.00034 -0.00034 -0.00034 D65 3.14159 0.00032 0.00000 0.00005 0.00005 -3.14154 D66 3.14159 -0.00152 0.00000 -0.00026 -0.00025 3.14134 D67 -0.00000 0.00080 0.00000 0.00014 0.00014 0.00014 D68 -0.00000 0.00070 0.00000 0.00012 0.00012 0.00012 D69 3.14159 0.00342 0.00000 0.00058 0.00059 -3.14101 D70 3.14159 -0.00162 0.00000 -0.00027 -0.00028 3.14131 D71 0.00000 0.00110 0.00000 0.00019 0.00019 0.00019 D72 0.00000 0.00413 0.00000 0.00070 0.00072 0.00072 D73 3.14159 0.01276 0.00000 0.00215 0.00217 -3.13942 D74 3.14159 0.00141 0.00000 0.00024 0.00025 -3.14135 D75 0.00000 0.01004 0.00000 0.00169 0.00170 0.00170 Item Value Threshold Converged? Maximum Force 1.114008 0.000450 NO RMS Force 0.172350 0.000300 NO Maximum Displacement 1.799715 0.001800 NO RMS Displacement 0.465950 0.001200 NO Predicted change in Energy=-7.067668D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212238 -0.054164 -0.022551 2 6 0 0.129404 -0.003042 1.542979 3 6 0 1.457734 0.025241 2.314332 4 6 0 2.080777 1.267079 2.619201 5 6 0 3.306553 1.287249 3.343165 6 6 0 3.906490 0.068131 3.764107 7 6 0 3.282626 -1.176588 3.463256 8 6 0 2.059365 -1.200721 2.739498 9 1 0 1.579778 -2.151513 2.509357 10 1 0 3.742280 -2.109724 3.787299 11 1 0 4.844209 0.086462 4.318701 12 1 0 3.785119 2.237979 3.576168 13 1 0 1.620326 2.200976 2.298906 14 8 0 -0.613391 1.249009 1.891329 15 1 0 -0.738674 1.300943 2.927801 16 1 0 -0.420871 -0.881208 1.880711 17 6 0 1.589512 -0.304072 -0.710760 18 6 0 1.572106 -0.331111 -2.137337 19 6 0 2.762928 -0.550208 -2.881488 20 6 0 3.993521 -0.745912 -2.205652 21 6 0 4.024734 -0.720679 -0.788015 22 6 0 2.828838 -0.500488 -0.046576 23 1 0 2.877861 -0.483589 1.029204 24 1 0 4.968103 -0.870015 -0.263948 25 1 0 4.909379 -0.914237 -2.771651 26 1 0 2.729952 -0.567811 -3.970479 27 1 0 0.630369 -0.181735 -2.664822 28 8 0 -0.264626 1.274686 -0.521284 29 1 0 -0.456201 1.901331 0.293370 30 1 0 -0.454799 -0.852376 -0.348155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568554 0.000000 3 C 2.649261 1.536308 0.000000 4 C 3.495136 2.565017 1.422424 0.000000 5 C 4.764684 3.872956 2.463594 1.423747 0.000000 6 C 5.291619 4.382335 2.846067 2.466073 1.422451 7 C 4.778909 3.873949 2.468735 2.851031 2.466878 8 C 3.515022 2.567263 1.430282 2.470822 2.847786 9 H 3.560842 2.766478 2.188878 3.456854 3.937267 10 H 5.585828 4.746362 3.456422 3.940538 3.453482 11 H 6.349914 5.471931 3.935666 3.452350 2.181273 12 H 5.565086 4.745554 3.450387 2.182480 1.089589 13 H 3.529523 2.766219 2.181857 1.089389 2.183743 14 O 2.458223 1.496905 2.442560 2.790818 4.180341 15 H 3.383065 2.090854 2.613038 2.836491 4.066518 16 H 2.169616 1.089973 2.130454 3.379164 4.553533 17 C 1.559797 2.702198 3.045815 3.714632 4.681328 18 C 2.529478 3.966579 4.467373 5.043572 5.971875 19 C 3.863367 5.177910 5.388063 5.833134 6.512916 20 C 4.420695 5.434656 5.239765 5.566860 5.949372 21 C 3.945288 4.595882 4.095173 4.397644 4.649108 22 C 2.654501 3.171920 2.780324 3.284852 3.861937 23 H 2.897609 2.837059 1.981722 2.495651 2.945176 24 H 4.831369 5.237330 4.446538 4.606123 4.519491 25 H 5.510028 6.503420 6.218013 6.466870 6.693770 26 H 4.710504 6.122094 6.439650 6.871108 7.567238 27 H 2.678190 4.241284 5.051667 5.667772 6.739123 28 O 1.497324 2.459478 3.545187 3.919645 5.261885 29 H 2.090593 2.351827 3.356657 3.499717 4.882280 30 H 1.089999 2.153846 3.393645 4.441445 5.687847 6 7 8 9 10 6 C 0.000000 7 C 1.424445 0.000000 8 C 2.464078 1.421540 0.000000 9 H 3.451783 2.181764 1.089484 0.000000 10 H 2.184160 1.089508 2.180912 2.512229 0.000000 11 H 1.089600 2.183031 3.450519 4.351870 2.513935 12 H 2.181352 3.453189 3.937372 5.026854 4.353037 13 H 3.452881 3.940417 3.458094 4.357763 5.029924 14 O 5.033001 4.851126 3.723465 4.093348 5.817874 15 H 4.878195 4.753496 3.758032 4.179686 5.696519 16 H 4.813989 4.038266 2.644083 2.451830 4.740902 17 C 5.052857 4.588064 3.595694 3.712450 5.303520 18 C 6.358915 5.916702 4.977666 4.990560 6.555489 19 C 6.771560 6.396735 5.702074 5.746759 6.918378 20 C 6.025634 5.729517 5.329382 5.480253 6.151306 21 C 4.621474 4.339572 4.066505 4.347155 4.789857 22 C 4.000746 3.603049 2.973991 3.289199 4.257067 23 H 2.973579 2.562946 2.027145 2.580280 3.316417 24 H 4.269938 4.102057 4.194139 4.562258 4.410456 25 H 6.684831 6.448970 6.211072 6.364443 6.768392 26 H 7.849362 7.479069 6.773038 6.768994 7.974047 27 H 7.219871 6.751114 5.682168 5.617253 7.418288 28 O 6.100702 5.870971 4.707576 4.932084 6.787739 29 H 5.868536 5.787969 4.683411 5.047906 6.776676 30 H 6.064560 5.347927 3.996995 3.740674 6.024813 11 12 13 14 15 11 H 0.000000 12 H 2.510390 0.000000 13 H 4.352490 2.513781 0.000000 14 O 6.085150 4.812862 2.462083 0.000000 15 H 5.880319 4.665096 2.602008 1.045307 0.000000 16 H 5.882283 5.504022 3.720380 2.138925 2.441143 17 C 6.003420 5.446142 3.915904 3.746426 4.608215 18 C 7.249928 6.643930 5.108234 4.848024 5.801632 19 C 7.521955 7.107756 5.975872 6.116903 7.031061 20 C 6.632021 6.509722 5.882792 6.479861 7.275687 21 C 5.234651 5.277989 4.883270 5.707080 6.370581 22 C 4.843746 4.640900 3.776201 4.320319 4.981889 23 H 3.874568 3.836285 3.224970 3.991741 4.457416 24 H 4.683041 5.079918 5.216015 6.347327 6.889675 25 H 7.160917 7.176018 6.799483 7.544800 8.324138 26 H 8.579549 8.120204 6.942812 6.988532 7.944172 27 H 8.160758 7.399826 5.594276 4.934823 5.945591 28 O 7.137053 5.841017 3.516323 2.437826 3.481608 29 H 6.898651 5.373908 2.902400 1.733121 2.716705 30 H 7.123234 6.551909 4.542690 3.075103 3.930555 16 17 18 19 20 16 H 0.000000 17 C 3.330232 0.000000 18 C 4.518769 1.426940 0.000000 19 C 5.738003 2.479829 1.421204 0.000000 20 C 6.016936 2.865168 2.457636 1.417538 0.000000 21 C 5.187607 2.471808 2.826272 2.450274 1.418205 22 C 3.797366 1.419735 2.445270 2.836114 2.465426 23 H 3.429985 2.172451 3.428590 3.912948 3.431880 24 H 5.800063 3.454679 3.915712 3.437527 2.176103 25 H 7.075106 3.954882 3.446705 2.179870 1.089718 26 H 6.652994 3.463514 2.181064 1.089632 2.177829 27 H 4.717651 2.180202 1.089689 2.174977 3.440919 28 O 3.231388 2.442581 2.926397 4.250516 5.005170 29 H 3.203657 3.171280 3.873779 5.143205 5.749176 30 H 2.229311 2.147400 2.753404 4.106440 4.821740 21 22 23 24 25 21 C 0.000000 22 C 1.424213 0.000000 23 H 2.161900 1.077029 0.000000 24 H 1.089446 2.181801 2.488107 0.000000 25 H 2.180567 3.453386 4.331168 2.508780 0.000000 26 H 3.439172 3.925726 5.002579 4.340393 2.511394 27 H 3.915938 3.433668 4.334531 5.005383 4.342568 28 O 4.738273 3.598070 3.920557 5.661043 6.051930 29 H 5.303122 4.083598 4.164764 6.116701 6.790524 30 H 4.503002 3.316179 3.624878 5.423584 5.886558 26 27 28 29 30 26 H 0.000000 27 H 2.502408 0.000000 28 O 4.925367 2.741703 0.000000 29 H 5.867592 3.777658 1.045488 0.000000 30 H 4.831650 2.644672 2.142553 2.827447 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.814688 1.650333 0.524629 2 6 0 0.745585 1.689564 0.680734 3 6 0 1.518486 0.412766 0.316514 4 6 0 1.970527 0.206739 -1.016340 5 6 0 2.695128 -0.973801 -1.345484 6 6 0 2.969820 -1.944919 -0.343067 7 6 0 2.521424 -1.739172 0.993216 8 6 0 1.796562 -0.562283 1.325305 9 1 0 1.453711 -0.402229 2.346976 10 1 0 2.733511 -2.482976 1.760551 11 1 0 3.525241 -2.847137 -0.597503 12 1 0 3.040811 -1.133010 -2.366445 13 1 0 1.762249 0.951407 -1.783710 14 8 0 1.238250 2.779224 -0.219624 15 1 0 2.273197 2.877687 -0.110741 16 1 0 0.975017 1.919557 1.721169 17 6 0 -1.523928 0.290422 0.240751 18 6 0 -2.943648 0.348891 0.109848 19 6 0 -3.705284 -0.822593 -0.149681 20 6 0 -3.054116 -2.074662 -0.282783 21 6 0 -1.643451 -2.146470 -0.155615 22 6 0 -0.884391 -0.969735 0.104200 23 1 0 0.185901 -1.048947 0.194709 24 1 0 -1.138254 -3.106296 -0.257622 25 1 0 -3.633586 -2.975814 -0.481840 26 1 0 -4.788732 -0.758340 -0.246162 27 1 0 -3.452228 1.307305 0.210907 28 8 0 -1.153235 2.542519 -0.629221 29 1 0 -0.270399 2.894474 -1.064849 30 1 0 -1.234704 2.039900 1.451950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7237409 0.4603122 0.3217272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.5674765164 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.28D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 8.83D-07 NBFU= 515 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992601 -0.006906 -0.007564 0.120993 Ang= -13.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1145 469. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2162 1062. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -692.513611199 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0060 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.011506507 0.039813174 -0.001358382 2 6 0.010872717 0.018983566 0.018214478 3 6 0.002166462 0.000794741 0.018722940 4 6 0.011744575 -0.019139020 0.010534403 5 6 -0.009590671 -0.020863508 -0.004857551 6 6 -0.017490764 0.000416794 -0.011602825 7 6 -0.011726180 0.018445576 -0.006676540 8 6 0.005790055 0.022562256 0.019688158 9 1 0.001872990 0.003658169 0.000451833 10 1 -0.002030812 0.003917859 -0.001413625 11 1 -0.004030044 -0.000175170 -0.002250736 12 1 -0.002041258 -0.003999762 -0.001154831 13 1 0.002609893 -0.005386302 0.001321040 14 8 -0.003994594 -0.024050875 0.053114292 15 1 0.009709354 -0.006297142 -0.059434625 16 1 -0.004384592 0.002670790 0.000397850 17 6 0.004761207 -0.002646327 -0.005674655 18 6 0.018637942 -0.005204312 0.005900241 19 6 -0.003860845 0.001532710 0.021415376 20 6 -0.013833655 0.002731955 0.012478729 21 6 -0.019583182 0.002899689 -0.014375035 22 6 0.008173693 -0.000408984 -0.029023474 23 1 0.007628643 -0.000785811 -0.017211337 24 1 -0.004120122 0.000723842 -0.001327237 25 1 -0.003696965 0.000608851 0.002088883 26 1 -0.000482323 0.000195546 0.004468584 27 1 0.003846216 -0.000465601 0.002187244 28 8 -0.002575989 0.004501987 0.028782133 29 1 0.009957196 -0.041311714 -0.038885957 30 1 -0.005835453 0.006277022 -0.004519373 ------------------------------------------------------------------- Cartesian Forces: Max 0.059434625 RMS 0.015159016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081302438 RMS 0.016996951 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.99D-01 DEPred=-7.07D-01 R= 4.24D-01 Trust test= 4.24D-01 RLast= 3.34D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.322 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.07256. Iteration 1 RMS(Cart)= 0.33848283 RMS(Int)= 0.01342877 Iteration 2 RMS(Cart)= 0.14565663 RMS(Int)= 0.00225456 Iteration 3 RMS(Cart)= 0.00529783 RMS(Int)= 0.00091114 Iteration 4 RMS(Cart)= 0.00000461 RMS(Int)= 0.00091114 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96414 0.03527 0.05787 0.00000 0.05787 3.02201 R2 2.94759 0.00631 0.04013 0.00000 0.04013 2.98771 R3 2.82953 -0.03165 -0.00542 0.00000 -0.00542 2.82411 R4 2.05980 0.00032 -0.00000 0.00000 -0.00000 2.05980 R5 2.90320 -0.00822 -0.00748 0.00000 -0.00748 2.89572 R6 2.82874 -0.02969 -0.00627 0.00000 -0.00627 2.82247 R7 2.05975 0.00018 -0.00005 0.00000 -0.00005 2.05970 R8 2.68799 -0.02556 -0.00421 0.00000 -0.00420 2.68379 R9 2.70284 -0.02616 0.01172 0.00000 0.01172 2.71457 R10 2.69049 -0.02619 -0.00153 0.00000 -0.00153 2.68897 R11 2.05865 -0.00611 -0.00124 0.00000 -0.00124 2.05741 R12 2.68804 -0.02784 -0.00415 0.00000 -0.00416 2.68389 R13 2.05903 -0.00463 -0.00083 0.00000 -0.00083 2.05819 R14 2.69181 -0.02731 -0.00011 0.00000 -0.00012 2.69169 R15 2.05904 -0.00462 -0.00081 0.00000 -0.00081 2.05823 R16 2.68632 -0.02845 -0.00600 0.00000 -0.00600 2.68032 R17 2.05887 -0.00463 -0.00100 0.00000 -0.00100 2.05788 R18 2.05883 -0.00411 -0.00105 0.00000 -0.00105 2.05778 R19 1.97534 -0.06041 -0.00951 0.00000 -0.00951 1.96583 R20 2.69653 -0.01871 0.00495 0.00000 0.00499 2.70151 R21 2.68291 -0.01755 -0.00966 0.00000 -0.00960 2.67331 R22 2.68569 -0.02926 -0.00668 0.00000 -0.00670 2.67899 R23 2.05921 -0.00445 -0.00063 0.00000 -0.00063 2.05858 R24 2.67876 -0.02763 -0.01411 0.00000 -0.01417 2.66459 R25 2.05911 -0.00445 -0.00075 0.00000 -0.00075 2.05836 R26 2.68002 -0.02986 -0.01276 0.00000 -0.01280 2.66722 R27 2.05927 -0.00429 -0.00057 0.00000 -0.00057 2.05870 R28 2.69137 -0.02322 -0.00058 0.00000 -0.00056 2.69081 R29 2.05875 -0.00431 -0.00112 0.00000 -0.00112 2.05763 R30 2.03529 -0.01686 -0.02629 0.00000 -0.02629 2.00900 R31 1.97569 -0.05689 -0.00915 0.00000 -0.00915 1.96654 A1 2.08543 0.08130 0.18748 0.00000 0.18895 2.27438 A2 1.86157 -0.00585 -0.05262 0.00000 -0.05013 1.81144 A3 1.86470 -0.02442 -0.04926 0.00000 -0.04999 1.81471 A4 1.85088 -0.03586 -0.06409 0.00000 -0.06215 1.78873 A5 1.86630 -0.01953 -0.04755 0.00000 -0.04831 1.81799 A6 1.93426 0.00282 0.02534 0.00000 0.01872 1.95299 A7 2.04435 0.06227 0.14342 0.00000 0.14415 2.18851 A8 1.86057 -0.02125 -0.05370 0.00000 -0.05218 1.80839 A9 1.88563 -0.01270 -0.02682 0.00000 -0.02742 1.85821 A10 1.87214 -0.01386 -0.04128 0.00000 -0.03884 1.83330 A11 1.87106 -0.01866 -0.04245 0.00000 -0.04376 1.82730 A12 1.92972 0.00343 0.02047 0.00000 0.01661 1.94633 A13 2.09717 0.00772 0.00298 0.00000 0.00292 2.10009 A14 2.09112 -0.00351 -0.00351 0.00000 -0.00357 2.08755 A15 2.09482 -0.00426 0.00046 0.00000 0.00042 2.09524 A16 2.09262 0.00140 -0.00190 0.00000 -0.00189 2.09073 A17 2.09472 -0.00096 0.00035 0.00000 0.00034 2.09506 A18 2.09585 -0.00044 0.00156 0.00000 0.00155 2.09740 A19 2.09607 0.00099 0.00180 0.00000 0.00180 2.09787 A20 2.09352 -0.00060 -0.00094 0.00000 -0.00094 2.09259 A21 2.09359 -0.00039 -0.00086 0.00000 -0.00087 2.09272 A22 2.09635 -0.00148 0.00210 0.00000 0.00210 2.09845 A23 2.09345 0.00085 -0.00102 0.00000 -0.00102 2.09243 A24 2.09338 0.00063 -0.00109 0.00000 -0.00108 2.09230 A25 2.09353 0.00023 -0.00093 0.00000 -0.00093 2.09260 A26 2.09534 -0.00001 0.00101 0.00000 0.00101 2.09635 A27 2.09432 -0.00022 -0.00008 0.00000 -0.00008 2.09423 A28 2.09297 0.00311 -0.00153 0.00000 -0.00152 2.09144 A29 2.09448 -0.00174 0.00009 0.00000 0.00009 2.09457 A30 2.09574 -0.00137 0.00144 0.00000 0.00143 2.09717 A31 1.90898 -0.00811 -0.00177 0.00000 -0.00177 1.90721 A32 2.01903 -0.04439 -0.08084 0.00000 -0.08089 1.93813 A33 2.19757 0.05987 0.11066 0.00000 0.11061 2.30818 A34 2.06659 -0.01548 -0.02982 0.00000 -0.02972 2.03687 A35 2.11317 0.01060 0.02014 0.00000 0.02017 2.13334 A36 2.08506 -0.00534 -0.01002 0.00000 -0.01003 2.07503 A37 2.08496 -0.00525 -0.01012 0.00000 -0.01014 2.07482 A38 2.09329 0.00043 -0.00119 0.00000 -0.00127 2.09202 A39 2.09489 -0.00086 0.00053 0.00000 0.00057 2.09547 A40 2.09501 0.00043 0.00066 0.00000 0.00069 2.09570 A41 2.08659 -0.00422 -0.00837 0.00000 -0.00847 2.07812 A42 2.09822 0.00194 0.00410 0.00000 0.00415 2.10237 A43 2.09838 0.00228 0.00427 0.00000 0.00432 2.10270 A44 2.09978 0.00482 0.00578 0.00000 0.00575 2.10553 A45 2.09147 -0.00153 -0.00314 0.00000 -0.00312 2.08835 A46 2.09193 -0.00328 -0.00264 0.00000 -0.00263 2.08930 A47 2.10695 0.00386 0.01346 0.00000 0.01354 2.12049 A48 2.10000 0.00659 0.00601 0.00000 0.00597 2.10596 A49 2.07624 -0.01045 -0.01947 0.00000 -0.01951 2.05673 A50 1.90790 -0.01689 -0.00293 0.00000 -0.00293 1.90497 D1 0.17047 -0.00257 -0.00436 0.00000 -0.00347 0.16700 D2 2.26580 0.00316 -0.00336 0.00000 -0.00490 2.26090 D3 -1.94298 -0.01080 -0.02479 0.00000 -0.02477 -1.96774 D4 -1.92474 -0.00470 -0.00523 0.00000 -0.00284 -1.92759 D5 0.17059 0.00103 -0.00423 0.00000 -0.00427 0.16631 D6 2.24500 -0.01293 -0.02567 0.00000 -0.02414 2.22085 D7 2.28893 0.00734 0.02146 0.00000 0.02147 2.31040 D8 -1.89892 0.01307 0.02246 0.00000 0.02004 -1.87888 D9 0.17549 -0.00089 0.00102 0.00000 0.00017 0.17566 D10 -3.13869 -0.00463 0.00312 0.00000 0.00416 -3.13452 D11 0.00166 -0.00493 0.00178 0.00000 0.00279 0.00445 D12 -1.03808 0.01209 0.00977 0.00000 0.00723 -1.03085 D13 2.10226 0.01180 0.00844 0.00000 0.00586 2.10812 D14 1.02683 -0.01219 -0.02184 0.00000 -0.02029 1.00654 D15 -2.11601 -0.01248 -0.02318 0.00000 -0.02167 -2.13768 D16 0.07218 0.03267 0.07741 0.00000 0.07840 0.15058 D17 -2.16826 -0.03998 -0.07922 0.00000 -0.08004 -2.24830 D18 2.09562 0.00178 0.00132 0.00000 0.00115 2.09677 D19 1.55795 -0.00604 -0.01377 0.00000 -0.01358 1.54437 D20 -1.59645 -0.01096 -0.02751 0.00000 -0.02731 -1.62376 D21 -0.53124 -0.00830 -0.00819 0.00000 -0.00711 -0.53835 D22 2.59755 -0.01322 -0.02193 0.00000 -0.02084 2.57670 D23 -2.60417 0.00473 0.01482 0.00000 0.01354 -2.59064 D24 0.52461 -0.00019 0.00109 0.00000 -0.00019 0.52442 D25 3.08915 -0.02615 -0.05625 0.00000 -0.05705 3.03210 D26 -0.99091 0.02781 0.06037 0.00000 0.06128 -0.92964 D27 1.04375 -0.00062 -0.00369 0.00000 -0.00380 1.03996 D28 3.13327 -0.00220 -0.00892 0.00000 -0.00897 3.12430 D29 -0.00841 -0.00310 -0.00902 0.00000 -0.00907 -0.01748 D30 0.00452 0.00272 0.00484 0.00000 0.00484 0.00936 D31 -3.13717 0.00182 0.00474 0.00000 0.00475 -3.13241 D32 -3.13227 0.00250 0.00999 0.00000 0.00995 -3.12233 D33 0.00842 0.00290 0.00903 0.00000 0.00899 0.01741 D34 -0.00347 -0.00232 -0.00372 0.00000 -0.00373 -0.00720 D35 3.13722 -0.00192 -0.00469 0.00000 -0.00468 3.13254 D36 -0.00254 -0.00131 -0.00272 0.00000 -0.00274 -0.00527 D37 3.14038 -0.00100 -0.00130 0.00000 -0.00130 3.13908 D38 3.13915 -0.00041 -0.00262 0.00000 -0.00265 3.13650 D39 -0.00112 -0.00010 -0.00120 0.00000 -0.00121 -0.00233 D40 -0.00049 -0.00053 -0.00053 0.00000 -0.00053 -0.00102 D41 -3.14076 0.00030 0.00090 0.00000 0.00090 -3.13986 D42 3.13977 -0.00084 -0.00195 0.00000 -0.00196 3.13781 D43 -0.00049 -0.00001 -0.00052 0.00000 -0.00053 -0.00102 D44 0.00154 0.00093 0.00165 0.00000 0.00165 0.00319 D45 -3.14015 0.00082 0.00154 0.00000 0.00154 -3.13861 D46 -3.14138 0.00010 0.00022 0.00000 0.00023 -3.14116 D47 0.00011 -0.00001 0.00012 0.00000 0.00011 0.00022 D48 0.00044 0.00050 0.00047 0.00000 0.00046 0.00090 D49 -3.14025 0.00010 0.00144 0.00000 0.00142 -3.13883 D50 -3.14105 0.00061 0.00058 0.00000 0.00058 -3.14048 D51 0.00144 0.00020 0.00154 0.00000 0.00153 0.00297 D52 3.14150 -0.00020 -0.00010 0.00000 0.00006 3.14156 D53 -0.00052 -0.00005 -0.00056 0.00000 -0.00042 -0.00094 D54 0.00106 0.00001 0.00113 0.00000 0.00109 0.00214 D55 -3.14097 0.00016 0.00067 0.00000 0.00060 -3.14036 D56 3.14159 0.00021 -0.00000 0.00000 0.00011 -3.14148 D57 -0.00148 -0.00022 -0.00159 0.00000 -0.00151 -0.00299 D58 -0.00128 -0.00011 -0.00138 0.00000 -0.00135 -0.00263 D59 3.13883 -0.00054 -0.00296 0.00000 -0.00298 3.13586 D60 -0.00025 0.00011 -0.00027 0.00000 -0.00025 -0.00050 D61 3.14125 0.00006 -0.00037 0.00000 -0.00037 3.14089 D62 -3.14141 -0.00005 0.00019 0.00000 0.00024 -3.14118 D63 0.00009 -0.00010 0.00009 0.00000 0.00012 0.00021 D64 -0.00034 -0.00013 -0.00037 0.00000 -0.00038 -0.00073 D65 -3.14154 -0.00005 0.00005 0.00000 0.00004 -3.14150 D66 3.14134 -0.00008 -0.00027 0.00000 -0.00026 3.14108 D67 0.00014 0.00000 0.00015 0.00000 0.00016 0.00030 D68 0.00012 0.00003 0.00012 0.00000 0.00012 0.00023 D69 -3.14101 0.00021 0.00063 0.00000 0.00064 -3.14036 D70 3.14131 -0.00005 -0.00030 0.00000 -0.00031 3.14100 D71 0.00019 0.00013 0.00021 0.00000 0.00022 0.00041 D72 0.00072 0.00010 0.00077 0.00000 0.00081 0.00152 D73 -3.13942 0.00051 0.00233 0.00000 0.00237 -3.13705 D74 -3.14135 -0.00008 0.00026 0.00000 0.00028 -3.14107 D75 0.00170 0.00033 0.00182 0.00000 0.00184 0.00354 Item Value Threshold Converged? Maximum Force 0.081302 0.000450 NO RMS Force 0.016997 0.000300 NO Maximum Displacement 1.867961 0.001800 NO RMS Displacement 0.477438 0.001200 NO Predicted change in Energy=-3.184167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519632 -0.119604 -0.031827 2 6 0 0.344529 -0.023308 1.554817 3 6 0 1.488985 0.048171 2.571284 4 6 0 2.036563 1.303389 2.947519 5 6 0 3.084810 1.358007 3.908223 6 6 0 3.579039 0.162806 4.495033 7 6 0 3.028047 -1.098035 4.126854 8 6 0 1.984779 -1.160804 3.167993 9 1 0 1.558681 -2.122202 2.885285 10 1 0 3.406587 -2.013005 4.580082 11 1 0 4.380439 0.210646 5.231076 12 1 0 3.507624 2.319514 4.196282 13 1 0 1.654797 2.220253 2.501476 14 8 0 -0.424545 1.242481 1.747426 15 1 0 -0.681600 1.338816 2.750826 16 1 0 -0.237766 -0.894455 1.854838 17 6 0 1.814808 -0.364047 -0.904995 18 6 0 1.501155 -0.364465 -2.299741 19 6 0 2.489121 -0.563175 -3.296836 20 6 0 3.832977 -0.768633 -2.922600 21 6 0 4.170381 -0.771485 -1.552094 22 6 0 3.170703 -0.570367 -0.558250 23 1 0 3.474879 -0.576877 0.460401 24 1 0 5.205402 -0.928109 -1.252430 25 1 0 4.600044 -0.922226 -3.680783 26 1 0 2.210518 -0.557324 -4.349823 27 1 0 0.467824 -0.207610 -2.606858 28 8 0 0.044200 1.209005 -0.523915 29 1 0 -0.112900 1.838167 0.289979 30 1 0 -0.154073 -0.925633 -0.322576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599179 0.000000 3 C 2.782801 1.532349 0.000000 4 C 3.633523 2.561781 1.420200 0.000000 5 C 4.928231 3.867258 2.459620 1.422939 0.000000 6 C 5.471031 4.375106 2.842934 2.464743 1.420251 7 C 4.954200 3.869325 2.470282 2.853192 2.466407 8 C 3.670096 2.566448 1.436487 2.474578 2.846474 9 H 3.687758 2.765802 2.194076 3.459323 3.935394 10 H 5.761005 4.742080 3.458455 3.942169 3.452341 11 H 6.535522 5.464264 3.932098 3.449997 2.178310 12 H 5.723137 4.740392 3.445943 2.180811 1.089149 13 H 3.630585 2.765235 2.179520 1.088733 2.183424 14 O 2.431561 1.493585 2.401398 2.738792 4.122858 15 H 3.363496 2.082969 2.531687 2.725500 3.940276 16 H 2.175673 1.089944 2.093683 3.346198 4.508823 17 C 1.581030 2.885914 3.515765 4.203734 5.267394 18 C 2.483300 4.038786 4.888487 5.531920 6.634282 19 C 3.838740 5.331910 5.984050 6.533057 7.480552 20 C 4.444779 5.724687 6.028618 6.479095 7.193225 21 C 4.008008 4.984958 4.986379 5.394886 5.960559 22 C 2.740161 3.570936 3.606210 4.133721 4.865736 23 H 3.030655 3.362034 2.964842 3.433644 3.972833 24 H 4.909175 5.685718 5.420856 5.714954 6.029559 25 H 5.532526 6.806538 7.050440 7.447092 8.067738 26 H 4.657873 6.215453 6.984910 7.532842 8.522218 27 H 2.577055 4.167578 5.284066 5.966168 7.193472 28 O 1.494453 2.435143 3.607659 4.003658 5.376928 29 H 2.082432 2.296550 3.312774 3.459580 4.852585 30 H 1.089998 2.141821 3.467328 4.523377 5.796985 6 7 8 9 10 6 C 0.000000 7 C 1.424383 0.000000 8 C 2.460618 1.418366 0.000000 9 H 3.448825 2.179323 1.088930 0.000000 10 H 2.184291 1.088981 2.177563 2.509785 0.000000 11 H 1.089170 2.181953 3.446211 4.348245 2.513326 12 H 2.178472 3.451732 3.935613 5.024533 4.350659 13 H 3.451096 3.941916 3.461889 4.360442 5.030889 14 O 4.974306 4.802091 3.687632 4.068045 5.770589 15 H 4.751662 4.646845 3.678547 4.124994 5.594118 16 H 4.759877 3.983596 2.595193 2.407572 4.686088 17 C 5.705294 5.227829 4.153667 4.186040 5.944653 18 C 7.124926 6.646101 5.546546 5.475166 7.326686 19 C 7.901151 7.462418 6.511953 6.443206 8.061612 20 C 7.480196 7.102902 6.376908 6.382484 7.617119 21 C 6.147384 5.801898 5.216095 5.323133 6.303042 22 C 5.122494 4.716883 3.954734 4.106670 5.342219 23 H 4.103198 3.730167 3.145222 3.455417 4.363358 24 H 6.071943 5.805726 5.474185 5.643148 6.199269 25 H 8.310458 7.966259 7.335003 7.335058 8.417602 26 H 8.979026 8.533158 7.545376 7.431051 9.126488 27 H 7.762326 7.258820 6.046373 5.917707 7.971692 28 O 6.227315 5.987941 4.797086 5.001324 6.909254 29 H 5.841208 5.762676 4.655862 5.021385 6.754502 30 H 6.191137 5.472937 4.100496 3.828273 6.156032 11 12 13 14 15 11 H 0.000000 12 H 2.505979 0.000000 13 H 4.349525 2.513004 0.000000 14 O 6.023983 4.755927 2.418323 0.000000 15 H 5.748795 4.538800 2.509552 1.040274 0.000000 16 H 5.826496 5.462591 3.701532 2.147771 2.446892 17 C 6.675635 6.007508 4.278814 3.825045 4.743082 18 C 8.082960 7.309444 5.454911 4.761319 5.759672 19 C 8.769331 8.092840 6.485676 6.098723 7.088389 20 C 8.230501 7.766659 6.564945 6.631758 7.550530 21 C 6.857121 6.560286 5.631171 6.004684 6.819840 22 C 5.965714 5.574092 4.409926 4.639867 5.425422 23 H 4.919306 4.727257 3.911857 4.491326 5.117836 24 H 6.634244 6.566428 6.050686 6.738465 7.471399 25 H 8.986260 8.587806 7.534585 7.707003 8.624017 26 H 9.853526 9.110136 7.413775 6.881810 7.898032 27 H 8.770217 7.868255 5.779143 4.675348 5.693627 28 O 7.274587 5.958926 3.573463 2.319447 3.356720 29 H 6.874108 5.347811 2.856826 1.605028 2.574595 30 H 7.259200 6.660261 4.598247 3.009781 3.853805 16 17 18 19 20 16 H 0.000000 17 C 3.480097 0.000000 18 C 4.534894 1.429579 0.000000 19 C 5.838271 2.493041 1.417660 0.000000 20 C 6.277794 2.882260 2.447182 1.410040 0.000000 21 C 5.572618 2.476583 2.801680 2.431903 1.411431 22 C 4.188757 1.414655 2.421276 2.822137 2.463345 23 H 3.978573 2.159963 3.399867 3.884422 3.407301 24 H 6.267722 3.454708 3.890502 3.419204 2.167591 25 H 7.351753 3.971662 3.438239 2.175391 1.089415 26 H 6.678740 3.472863 2.177895 1.089236 2.171172 27 H 4.569064 2.176045 1.089355 2.165211 3.426177 28 O 3.187871 2.398910 2.784256 4.099677 4.900976 29 H 3.151444 3.161292 3.763431 5.040059 5.717168 30 H 2.179245 2.128635 2.638915 3.995507 4.762493 21 22 23 24 25 21 C 0.000000 22 C 1.423914 0.000000 23 H 2.138161 1.063116 0.000000 24 H 1.088852 2.179419 2.460054 0.000000 25 H 2.176844 3.452106 4.305191 2.502676 0.000000 26 H 3.422603 3.911285 4.973655 4.324425 2.508107 27 H 3.890939 3.410856 4.311243 4.979783 4.328883 28 O 4.690934 3.597550 3.990967 5.633472 5.938322 29 H 5.343221 4.159636 4.328237 6.189964 6.752670 30 H 4.498487 3.351998 3.728804 5.439542 5.820584 26 27 28 29 30 26 H 0.000000 27 H 2.489419 0.000000 28 O 4.738188 2.554390 0.000000 29 H 5.715279 3.593621 1.040648 0.000000 30 H 4.684620 2.473915 2.153260 2.831167 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.778572 1.373543 0.541510 2 6 0 0.813319 1.457354 0.668906 3 6 0 1.793023 0.336847 0.304572 4 6 0 2.295489 0.225921 -1.019131 5 6 0 3.221028 -0.806218 -1.339793 6 6 0 3.647268 -1.719716 -0.339317 7 6 0 3.152253 -1.608088 0.991609 8 6 0 2.227424 -0.583533 1.318323 9 1 0 1.848212 -0.492686 2.335040 10 1 0 3.482522 -2.307869 1.757839 11 1 0 4.357129 -2.506834 -0.589986 12 1 0 3.605672 -0.894331 -2.354944 13 1 0 1.972678 0.928859 -1.785296 14 8 0 1.178004 2.596926 -0.225061 15 1 0 2.193679 2.799150 -0.126676 16 1 0 1.028210 1.683844 1.713177 17 6 0 -1.716424 0.138621 0.233195 18 6 0 -3.090561 0.531888 0.205202 19 6 0 -4.135973 -0.390688 -0.051176 20 6 0 -3.832715 -1.746886 -0.289868 21 6 0 -2.483801 -2.161797 -0.269470 22 6 0 -1.440949 -1.227192 -0.011587 23 1 0 -0.440614 -1.587117 -0.010892 24 1 0 -2.238700 -3.206588 -0.453689 25 1 0 -4.628450 -2.464088 -0.487990 26 1 0 -5.171306 -0.052503 -0.063528 27 1 0 -3.343089 1.575704 0.387884 28 8 0 -1.095788 2.308270 -0.580564 29 1 0 -0.209090 2.612467 -1.032428 30 1 0 -1.139436 1.750092 1.498633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344331 0.3396560 0.2703095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1016.8924251112 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.21D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999849 -0.011513 -0.005040 0.011981 Ang= -1.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 16272723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 5.84D-15 for 1422 247. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2323 2068. Error on total polarization charges = 0.01647 SCF Done: E(RB3LYP) = -692.513035434 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0060 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.012300079 0.043562176 -0.002108923 2 6 0.008480647 0.017386627 0.016958216 3 6 0.019293242 -0.008956968 -0.000161490 4 6 0.014365623 -0.018048282 0.011571875 5 6 -0.008985372 -0.019752779 -0.005458171 6 6 -0.014780450 -0.001565469 -0.013645792 7 6 -0.007248736 0.019219166 -0.009509551 8 6 0.008466492 0.027367153 0.004382950 9 1 0.001061915 0.003352062 0.000862207 10 1 -0.001526383 0.003593423 -0.001468837 11 1 -0.003208009 -0.000292722 -0.002758608 12 1 -0.001685147 -0.003680264 -0.001205754 13 1 0.002562919 -0.004801943 0.002110090 14 8 -0.017816916 -0.021756432 0.062254626 15 1 0.016462430 -0.007836853 -0.053879845 16 1 -0.007473180 0.003500737 -0.002486634 17 6 0.000213007 -0.003927822 -0.009134103 18 6 0.015488818 -0.005536657 -0.000647916 19 6 -0.002137138 0.001541847 0.020189667 20 6 -0.007836633 0.002037452 0.013995357 21 6 -0.018457462 0.003138453 -0.005339452 22 6 -0.007674521 0.000328981 -0.021510242 23 1 0.002428539 -0.000074501 0.014279507 24 1 -0.004174548 0.000733500 0.000340906 25 1 -0.002832714 0.000463284 0.003166489 26 1 0.000030737 0.000146021 0.004298902 27 1 0.004454797 -0.000555513 0.001055564 28 8 0.001079493 0.002340249 0.016195312 29 1 0.006098743 -0.038861366 -0.037663284 30 1 -0.006950272 0.006936438 -0.004683064 ------------------------------------------------------------------- Cartesian Forces: Max 0.062254626 RMS 0.014815932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056765974 RMS 0.013221722 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00369 0.00369 Eigenvalues --- 0.01116 0.01160 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03007 0.03495 Eigenvalues --- 0.05105 0.05197 0.08857 0.09274 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.19029 0.19538 0.20156 0.21992 Eigenvalues --- 0.22000 0.22000 0.22000 0.23148 0.23477 Eigenvalues --- 0.23960 0.24974 0.28072 0.28433 0.28519 Eigenvalues --- 0.32364 0.32376 0.34521 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38209 Eigenvalues --- 0.38399 0.38532 0.38563 0.39788 0.39877 Eigenvalues --- 0.41518 0.41769 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.72675 RFO step: Lambda=-4.86841790D-02 EMin= 2.36804409D-03 Quartic linear search produced a step of -0.60095. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.28144143 RMS(Int)= 0.00731399 Iteration 2 RMS(Cart)= 0.01616197 RMS(Int)= 0.00077596 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00077585 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00077585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02201 0.00590 -0.03478 0.03491 0.00013 3.02214 R2 2.98771 -0.02793 -0.02411 -0.03709 -0.06120 2.92651 R3 2.82411 -0.02768 0.00326 -0.06797 -0.06471 2.75940 R4 2.05980 0.00042 0.00000 0.00079 0.00079 2.06059 R5 2.89572 -0.00411 0.00450 -0.01372 -0.00922 2.88650 R6 2.82247 -0.02330 0.00377 -0.06084 -0.05707 2.76540 R7 2.05970 0.00051 0.00003 0.00070 0.00074 2.06043 R8 2.68379 -0.02170 0.00253 -0.04344 -0.04092 2.64287 R9 2.71457 -0.03150 -0.00705 -0.05658 -0.06360 2.65096 R10 2.68897 -0.02555 0.00092 -0.04759 -0.04669 2.64227 R11 2.05741 -0.00581 0.00074 -0.01264 -0.01189 2.04551 R12 2.68389 -0.02714 0.00250 -0.04976 -0.04728 2.63660 R13 2.05819 -0.00422 0.00050 -0.00947 -0.00897 2.04922 R14 2.69169 -0.02787 0.00007 -0.05120 -0.05113 2.64057 R15 2.05823 -0.00424 0.00049 -0.00947 -0.00898 2.04925 R16 2.68032 -0.02513 0.00360 -0.04885 -0.04522 2.63510 R17 2.05788 -0.00416 0.00060 -0.00935 -0.00876 2.04912 R18 2.05778 -0.00360 0.00063 -0.00816 -0.00753 2.05025 R19 1.96583 -0.05677 0.00572 -0.11132 -0.10560 1.86023 R20 2.70151 -0.02216 -0.00300 -0.03883 -0.04183 2.65968 R21 2.67331 -0.02235 0.00577 -0.03281 -0.02706 2.64626 R22 2.67899 -0.02670 0.00402 -0.05060 -0.04658 2.63241 R23 2.05858 -0.00461 0.00038 -0.00963 -0.00925 2.04933 R24 2.66459 -0.01432 0.00852 -0.03749 -0.02897 2.63562 R25 2.05836 -0.00416 0.00045 -0.00922 -0.00877 2.04959 R26 2.66722 -0.02042 0.00769 -0.04475 -0.03705 2.63017 R27 2.05870 -0.00426 0.00034 -0.00914 -0.00880 2.04990 R28 2.69081 -0.02490 0.00034 -0.04413 -0.04379 2.64701 R29 2.05763 -0.00398 0.00067 -0.00871 -0.00804 2.04960 R30 2.00900 0.01438 0.01580 -0.00008 0.01572 2.02472 R31 1.96654 -0.05388 0.00550 -0.10508 -0.09958 1.86696 A1 2.27438 -0.04894 -0.11355 -0.00269 -0.11738 2.15700 A2 1.81144 0.04708 0.03013 0.10360 0.13553 1.94697 A3 1.81471 0.00697 0.03004 -0.01414 0.01513 1.82984 A4 1.78873 -0.00676 0.03735 -0.02839 0.01295 1.80168 A5 1.81799 0.01657 0.02903 -0.00997 0.01746 1.83545 A6 1.95299 -0.01744 -0.01125 -0.06585 -0.07671 1.87628 A7 2.18851 -0.03565 -0.08663 0.00325 -0.08462 2.10388 A8 1.80839 0.02683 0.03136 0.03932 0.07204 1.88043 A9 1.85821 0.00299 0.01648 -0.01760 -0.00106 1.85715 A10 1.83330 0.00626 0.02334 0.02258 0.04726 1.88056 A11 1.82730 0.01313 0.02630 -0.00235 0.02350 1.85080 A12 1.94633 -0.01547 -0.00998 -0.05624 -0.06518 1.88115 A13 2.10009 0.00975 -0.00175 0.02352 0.02177 2.12185 A14 2.08755 -0.00420 0.00214 -0.00882 -0.00667 2.08088 A15 2.09524 -0.00553 -0.00025 -0.01471 -0.01494 2.08030 A16 2.09073 0.00251 0.00114 0.00714 0.00824 2.09897 A17 2.09506 -0.00101 -0.00021 -0.00336 -0.00356 2.09150 A18 2.09740 -0.00150 -0.00093 -0.00378 -0.00470 2.09270 A19 2.09787 0.00045 -0.00108 0.00197 0.00084 2.09871 A20 2.09259 -0.00034 0.00056 -0.00140 -0.00081 2.09177 A21 2.09272 -0.00011 0.00052 -0.00056 -0.00002 2.09270 A22 2.09845 -0.00237 -0.00126 -0.00702 -0.00830 2.09015 A23 2.09243 0.00131 0.00061 0.00395 0.00457 2.09700 A24 2.09230 0.00107 0.00065 0.00307 0.00373 2.09603 A25 2.09260 0.00098 0.00056 0.00160 0.00219 2.09479 A26 2.09635 -0.00064 -0.00061 -0.00120 -0.00183 2.09453 A27 2.09423 -0.00034 0.00005 -0.00040 -0.00036 2.09387 A28 2.09144 0.00397 0.00091 0.01097 0.01193 2.10337 A29 2.09457 -0.00234 -0.00005 -0.00601 -0.00609 2.08848 A30 2.09717 -0.00163 -0.00086 -0.00496 -0.00584 2.09133 A31 1.90721 -0.00693 0.00106 -0.03048 -0.02942 1.87780 A32 1.93813 0.01604 0.04861 -0.01817 0.03045 1.96859 A33 2.30818 -0.02465 -0.06647 0.01952 -0.04694 2.26124 A34 2.03687 0.00861 0.01786 -0.00134 0.01649 2.05336 A35 2.13334 -0.00564 -0.01212 0.00181 -0.01032 2.12302 A36 2.07503 0.00308 0.00603 -0.00064 0.00539 2.08042 A37 2.07482 0.00256 0.00609 -0.00117 0.00493 2.07975 A38 2.09202 0.00044 0.00076 0.00140 0.00218 2.09419 A39 2.09547 -0.00133 -0.00034 -0.00410 -0.00445 2.09102 A40 2.09570 0.00089 -0.00042 0.00270 0.00227 2.09797 A41 2.07812 0.00121 0.00509 -0.00249 0.00263 2.08074 A42 2.10237 -0.00032 -0.00250 0.00135 -0.00116 2.10121 A43 2.10270 -0.00089 -0.00260 0.00114 -0.00147 2.10123 A44 2.10553 -0.00077 -0.00346 0.00516 0.00171 2.10724 A45 2.08835 0.00193 0.00188 0.00234 0.00421 2.09256 A46 2.08930 -0.00116 0.00158 -0.00750 -0.00592 2.08338 A47 2.12049 -0.00385 -0.00814 -0.00452 -0.01268 2.10781 A48 2.10596 0.00018 -0.00359 0.01118 0.00761 2.11357 A49 2.05673 0.00367 0.01172 -0.00666 0.00508 2.06181 A50 1.90497 -0.01336 0.00176 -0.06230 -0.06054 1.84444 D1 0.16700 -0.00084 0.00208 0.00864 0.00972 0.17672 D2 2.26090 0.00915 0.00294 0.08038 0.08148 2.34238 D3 -1.96774 0.00536 0.01488 0.02756 0.04052 -1.92722 D4 -1.92759 -0.00549 0.00171 -0.06225 -0.05804 -1.98563 D5 0.16631 0.00449 0.00257 0.00950 0.01372 0.18004 D6 2.22085 0.00070 0.01451 -0.04332 -0.02724 2.19361 D7 2.31040 -0.00811 -0.01290 -0.02571 -0.03834 2.27206 D8 -1.87888 0.00187 -0.01204 0.04604 0.03342 -1.84546 D9 0.17566 -0.00191 -0.00010 -0.00678 -0.00754 0.16811 D10 -3.13452 -0.01369 -0.00250 -0.06644 -0.06874 3.07992 D11 0.00445 -0.01318 -0.00168 -0.06237 -0.06386 -0.05942 D12 -1.03085 0.01300 -0.00434 0.05675 0.05334 -0.97751 D13 2.10812 0.01351 -0.00352 0.06082 0.05821 2.16633 D14 1.00654 -0.00259 0.01220 -0.03044 -0.01934 0.98719 D15 -2.13768 -0.00208 0.01302 -0.02637 -0.01447 -2.15215 D16 0.15058 -0.02255 -0.04712 -0.02470 -0.06748 0.08310 D17 -2.24830 0.01172 0.04810 -0.06597 -0.02021 -2.26851 D18 2.09677 0.00305 -0.00069 -0.01408 -0.01675 2.08002 D19 1.54437 0.00804 0.00816 -0.00079 0.00688 1.55125 D20 -1.62376 0.00873 0.01641 -0.00131 0.01467 -1.60909 D21 -0.53835 -0.01077 0.00427 -0.08057 -0.07600 -0.61435 D22 2.57670 -0.01008 0.01252 -0.08109 -0.06820 2.50850 D23 -2.59064 -0.00190 -0.00814 -0.02620 -0.03423 -2.62487 D24 0.52442 -0.00122 0.00012 -0.02672 -0.02644 0.49798 D25 3.03210 0.01190 0.03429 -0.01461 0.01739 3.04949 D26 -0.92964 -0.01089 -0.03682 0.02572 -0.00894 -0.93858 D27 1.03996 0.00076 0.00228 0.00945 0.01185 1.05180 D28 3.12430 0.00010 0.00539 0.00601 0.01145 3.13575 D29 -0.01748 0.00010 0.00545 -0.00103 0.00445 -0.01303 D30 0.00936 -0.00061 -0.00291 0.00644 0.00353 0.01290 D31 -3.13241 -0.00061 -0.00286 -0.00060 -0.00347 -3.13588 D32 -3.12233 -0.00039 -0.00598 -0.00663 -0.01252 -3.13484 D33 0.01741 -0.00062 -0.00540 -0.00228 -0.00759 0.00982 D34 -0.00720 0.00054 0.00224 -0.00656 -0.00434 -0.01154 D35 3.13254 0.00030 0.00281 -0.00220 0.00058 3.13313 D36 -0.00527 0.00029 0.00164 -0.00198 -0.00034 -0.00561 D37 3.13908 0.00016 0.00078 -0.00384 -0.00306 3.13602 D38 3.13650 0.00029 0.00159 0.00507 0.00667 -3.14001 D39 -0.00233 0.00016 0.00073 0.00321 0.00395 0.00161 D40 -0.00102 0.00008 0.00032 -0.00250 -0.00219 -0.00322 D41 -3.13986 0.00004 -0.00054 0.00025 -0.00028 -3.14014 D42 3.13781 0.00021 0.00118 -0.00064 0.00053 3.13834 D43 -0.00102 0.00016 0.00032 0.00211 0.00244 0.00142 D44 0.00319 -0.00015 -0.00099 0.00238 0.00140 0.00459 D45 -3.13861 0.00002 -0.00093 0.00277 0.00188 -3.13674 D46 -3.14116 -0.00011 -0.00014 -0.00038 -0.00051 3.14151 D47 0.00022 0.00006 -0.00007 0.00002 -0.00003 0.00019 D48 0.00090 -0.00014 -0.00028 0.00218 0.00194 0.00284 D49 -3.13883 0.00010 -0.00085 -0.00219 -0.00300 3.14135 D50 -3.14048 -0.00031 -0.00035 0.00178 0.00146 -3.13902 D51 0.00297 -0.00007 -0.00092 -0.00258 -0.00348 -0.00051 D52 3.14156 -0.00022 -0.00004 -0.00253 -0.00249 3.13907 D53 -0.00094 0.00016 0.00025 0.00190 0.00221 0.00127 D54 0.00214 -0.00059 -0.00065 -0.00594 -0.00662 -0.00448 D55 -3.14036 -0.00021 -0.00036 -0.00152 -0.00192 3.14090 D56 -3.14148 0.00004 -0.00007 0.00151 0.00148 -3.14000 D57 -0.00299 -0.00011 0.00091 0.00136 0.00232 -0.00068 D58 -0.00263 0.00058 0.00081 0.00574 0.00657 0.00394 D59 3.13586 0.00043 0.00179 0.00559 0.00740 -3.13992 D60 -0.00050 0.00027 0.00015 0.00293 0.00307 0.00258 D61 3.14089 0.00023 0.00022 0.00261 0.00282 -3.13948 D62 -3.14118 -0.00012 -0.00014 -0.00149 -0.00162 3.14039 D63 0.00021 -0.00015 -0.00007 -0.00181 -0.00188 -0.00167 D64 -0.00073 0.00010 0.00023 0.00048 0.00070 -0.00003 D65 -3.14150 -0.00008 -0.00003 -0.00090 -0.00092 3.14076 D66 3.14108 0.00014 0.00016 0.00081 0.00095 -3.14115 D67 0.00030 -0.00004 -0.00010 -0.00057 -0.00066 -0.00036 D68 0.00023 -0.00011 -0.00007 -0.00064 -0.00070 -0.00047 D69 -3.14036 -0.00017 -0.00039 -0.00087 -0.00124 3.14159 D70 3.14100 0.00007 0.00019 0.00073 0.00092 -3.14127 D71 0.00041 0.00001 -0.00013 0.00050 0.00038 0.00079 D72 0.00152 -0.00026 -0.00048 -0.00262 -0.00308 -0.00155 D73 -3.13705 -0.00011 -0.00142 -0.00251 -0.00389 -3.14094 D74 -3.14107 -0.00020 -0.00017 -0.00239 -0.00254 3.13958 D75 0.00354 -0.00004 -0.00111 -0.00227 -0.00336 0.00018 Item Value Threshold Converged? Maximum Force 0.056766 0.000450 NO RMS Force 0.013222 0.000300 NO Maximum Displacement 1.071711 0.001800 NO RMS Displacement 0.285557 0.001200 NO Predicted change in Energy=-3.011818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365628 -0.021729 -0.035629 2 6 0 0.236643 0.043018 1.557091 3 6 0 1.485250 0.071202 2.436493 4 6 0 2.104066 1.274185 2.791216 5 6 0 3.242111 1.268441 3.603538 6 6 0 3.765172 0.062770 4.071971 7 6 0 3.145156 -1.141774 3.729659 8 6 0 2.011136 -1.136818 2.918222 9 1 0 1.532427 -2.073973 2.654246 10 1 0 3.545587 -2.080850 4.095170 11 1 0 4.647080 0.060259 4.702993 12 1 0 3.719615 2.204815 3.870219 13 1 0 1.703848 2.212700 2.429706 14 8 0 -0.571230 1.216422 1.891694 15 1 0 -0.721077 1.206834 2.864567 16 1 0 -0.323210 -0.843231 1.857017 17 6 0 1.699266 -0.286164 -0.777103 18 6 0 1.539085 -0.373974 -2.172641 19 6 0 2.620886 -0.605186 -3.019241 20 6 0 3.901312 -0.758982 -2.488131 21 6 0 4.079434 -0.678376 -1.110106 22 6 0 2.990860 -0.445242 -0.259971 23 1 0 3.175632 -0.390400 0.793987 24 1 0 5.070386 -0.796332 -0.685305 25 1 0 4.748248 -0.940030 -3.141296 26 1 0 2.463721 -0.665429 -4.090698 27 1 0 0.549511 -0.255283 -2.600088 28 8 0 -0.129558 1.199799 -0.664022 29 1 0 -0.357066 1.809230 0.079538 30 1 0 -0.294277 -0.836009 -0.336430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599246 0.000000 3 C 2.715433 1.527468 0.000000 4 C 3.562670 2.554624 1.398546 0.000000 5 C 4.814793 3.836983 2.425271 1.398229 0.000000 6 C 5.332581 4.333073 2.805869 2.422216 1.395229 7 C 4.812242 3.818799 2.428760 2.793099 2.415459 8 C 3.560387 2.528540 1.402830 2.416134 2.787513 9 H 3.578903 2.713752 2.156715 3.399367 3.872455 10 H 5.604965 4.679933 3.409917 3.877440 3.398758 11 H 6.386869 5.417467 3.890285 3.405206 2.154633 12 H 5.609134 4.706912 3.405916 2.154140 1.084401 13 H 3.586277 2.760737 2.152637 1.082439 2.153081 14 O 2.474934 1.463385 2.416080 2.823063 4.180273 15 H 3.331882 1.995292 2.518092 2.826898 4.031964 16 H 2.175195 1.090334 2.107726 3.353782 4.496778 17 C 1.548645 2.774183 3.240480 3.915540 4.897671 18 C 2.463310 3.972548 4.630895 5.260752 6.241960 19 C 3.785307 5.200730 5.613573 6.128666 6.910688 20 C 4.365704 5.516958 5.547835 5.935939 6.453946 21 C 3.921484 4.733010 4.457579 4.789038 5.168137 22 C 2.668621 3.335539 3.131213 3.612835 4.233974 23 H 2.953016 3.067219 2.401726 2.812120 3.263395 24 H 4.812155 5.394248 4.832332 5.017200 5.099025 25 H 5.449385 6.587548 6.540754 6.862153 7.255245 26 H 4.610849 6.112225 6.641103 7.159064 7.971638 27 H 2.581630 4.179595 5.133162 5.815676 6.932302 28 O 1.460211 2.530926 3.673489 4.115007 5.439203 29 H 1.971791 2.378058 3.459784 3.700898 5.066074 30 H 1.090416 2.154064 3.417433 4.470698 5.697201 6 7 8 9 10 6 C 0.000000 7 C 1.397327 0.000000 8 C 2.418013 1.394437 0.000000 9 H 3.400112 2.150908 1.084945 0.000000 10 H 2.154962 1.084347 2.151963 2.475708 0.000000 11 H 1.084416 2.155931 3.400971 4.295740 2.483362 12 H 2.152008 3.398444 3.871913 4.956855 4.295092 13 H 3.401219 3.875531 3.398874 4.295972 4.959874 14 O 4.988877 4.769772 3.641443 3.979140 5.716249 15 H 4.784677 4.605660 3.600080 3.985751 5.525186 16 H 4.737270 3.952907 2.580992 2.365098 4.637739 17 C 5.282351 4.809737 3.804773 3.872757 5.510794 18 C 6.643898 6.164911 5.169298 5.117507 6.798893 19 C 7.213934 6.790466 5.992319 5.960749 7.324446 20 C 6.612771 6.275286 5.739701 5.812474 6.724116 21 C 5.244233 4.950852 4.551422 4.754501 5.417271 22 C 4.429825 4.052914 3.396917 3.643137 4.685103 23 H 3.361264 3.030455 2.534869 2.999184 3.727238 24 H 5.007326 4.828846 4.739235 5.030122 5.179570 25 H 7.348691 7.058372 6.651936 6.724257 7.423901 26 H 8.297783 7.864429 7.039318 6.953098 8.377487 27 H 7.413367 6.898474 5.776261 5.646395 7.558814 28 O 6.236295 5.959122 4.782762 4.948805 6.849764 29 H 5.998540 5.856395 4.727124 5.027779 6.818265 30 H 6.059779 5.334442 3.999772 3.716657 5.994437 11 12 13 14 15 11 H 0.000000 12 H 2.480488 0.000000 13 H 4.296912 2.477591 0.000000 14 O 6.039112 4.827301 2.541261 0.000000 15 H 5.788917 4.661229 2.661040 0.984392 0.000000 16 H 5.798246 5.448670 3.711557 2.074822 2.318668 17 C 6.232260 5.646626 4.065460 3.812531 4.620483 18 C 7.557945 6.922501 5.282009 4.847845 5.742887 19 C 8.011315 7.521168 6.202617 6.133934 7.005093 20 C 7.275959 7.017529 6.151817 6.564200 7.340456 21 C 5.887267 5.765925 5.150921 5.850618 6.511294 22 C 5.256387 4.961084 3.994423 4.480991 5.125483 23 H 4.201021 4.061312 3.408497 4.222062 4.692845 24 H 5.472357 5.619988 5.485539 6.520731 7.082042 25 H 7.908456 7.753030 7.088309 7.634010 8.401960 26 H 9.089702 8.555219 7.167754 6.967159 7.875533 27 H 8.380014 7.613575 5.720338 4.857786 5.797814 28 O 7.274590 6.032042 3.736107 2.593653 3.577832 29 H 7.033968 5.580778 3.151737 1.918644 2.872590 30 H 7.114499 6.561543 4.575876 3.041993 3.821224 16 17 18 19 20 16 H 0.000000 17 C 3.367391 0.000000 18 C 4.463909 1.407443 0.000000 19 C 5.701075 2.445065 1.393013 0.000000 20 C 6.060857 2.828459 2.414101 1.394712 0.000000 21 C 5.311710 2.435142 2.770382 2.403646 1.391825 22 C 3.952606 1.400338 2.402299 2.788554 2.427355 23 H 3.684695 2.158436 3.388132 3.859350 3.381533 24 H 5.962925 3.410740 3.854950 3.388782 2.149025 25 H 7.121248 3.913213 3.399623 2.157008 1.084759 26 H 6.570686 3.421717 2.149149 1.084597 2.154911 27 H 4.579641 2.155497 1.084461 2.142129 3.391286 28 O 3.250709 2.359125 2.745370 4.045982 4.838606 29 H 3.193137 3.058269 3.665252 4.929507 5.596644 30 H 2.193650 2.114412 2.635595 3.968491 4.715794 21 22 23 24 25 21 C 0.000000 22 C 1.400740 0.000000 23 H 2.127289 1.071436 0.000000 24 H 1.084599 2.151418 2.437864 0.000000 25 H 2.154416 3.411049 4.273367 2.481192 0.000000 26 H 3.390372 3.873090 4.943947 4.290517 2.489143 27 H 3.854791 3.387097 4.293544 4.939377 4.288493 28 O 4.630566 3.550553 3.946999 5.569956 5.874414 29 H 5.223597 4.050497 4.222412 6.068869 6.632980 30 H 4.444408 3.309180 3.676503 5.376141 5.771061 26 27 28 29 30 26 H 0.000000 27 H 2.460557 0.000000 28 O 4.684686 2.515303 0.000000 29 H 5.609960 3.502070 0.987951 0.000000 30 H 4.661564 2.484626 2.068565 2.678481 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.815038 1.527783 0.457678 2 6 0 0.775259 1.605803 0.607536 3 6 0 1.646744 0.396865 0.272659 4 6 0 2.133271 0.180616 -1.020577 5 6 0 2.934734 -0.931746 -1.295082 6 6 0 3.260765 -1.830953 -0.279308 7 6 0 2.786397 -1.614571 1.017101 8 6 0 1.985706 -0.506307 1.291146 9 1 0 1.618957 -0.341531 2.298842 10 1 0 3.041020 -2.308374 1.810583 11 1 0 3.883582 -2.692402 -0.493695 12 1 0 3.304087 -1.095740 -2.301367 13 1 0 1.882558 0.873875 -1.813174 14 8 0 1.244613 2.731709 -0.200881 15 1 0 2.210726 2.830957 -0.040247 16 1 0 0.974889 1.840725 1.653380 17 6 0 -1.587541 0.210833 0.198481 18 6 0 -2.983305 0.391212 0.184333 19 6 0 -3.855383 -0.672419 -0.036247 20 6 0 -3.350757 -1.955418 -0.247168 21 6 0 -1.973288 -2.154369 -0.233877 22 6 0 -1.097451 -1.083858 -0.012550 23 1 0 -0.044903 -1.284151 -0.011600 24 1 0 -1.568952 -3.147531 -0.396659 25 1 0 -4.023935 -2.788529 -0.418804 26 1 0 -4.926050 -0.499275 -0.042859 27 1 0 -3.390194 1.383410 0.345699 28 8 0 -1.298307 2.412165 -0.598984 29 1 0 -0.489295 2.791898 -1.020112 30 1 0 -1.203616 1.904839 1.404168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7801473 0.4052038 0.3003651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1042.7574154439 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.17D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 9.40D-07 NBFU= 515 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001446 -0.003057 -0.000045 Ang= 0.39 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999860 0.011814 0.002454 -0.011620 Ang= 1.92 deg. 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. Inv3: Mode=1 IEnd= 15363507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 176. Iteration 1 A*A^-1 deviation from orthogonality is 5.14D-15 for 1216 365. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-14 for 1644 1624. Error on total polarization charges = 0.01572 SCF Done: E(RB3LYP) = -692.548077065 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.008104699 0.014925902 -0.003061922 2 6 0.003563501 0.010259370 0.008637794 3 6 0.001854458 -0.004068967 -0.004628151 4 6 0.004201875 -0.003466400 0.001907100 5 6 -0.002761354 -0.002913678 -0.001423492 6 6 -0.002324522 -0.000596208 -0.001875819 7 6 -0.000901188 0.002933271 -0.001171698 8 6 0.000563939 0.005448975 0.002991928 9 1 0.000088674 0.000259351 0.000169583 10 1 -0.000454880 0.000446444 -0.000147499 11 1 -0.000616490 0.000000031 -0.000378341 12 1 -0.000495357 -0.000379304 -0.000335625 13 1 -0.000029782 -0.000186556 -0.000074972 14 8 -0.000043480 -0.011458330 0.004675394 15 1 0.003293147 0.000373029 -0.018349822 16 1 -0.001152318 -0.001538158 -0.003117651 17 6 -0.000965262 -0.004932975 0.001498993 18 6 0.004536450 -0.002748902 -0.000930501 19 6 -0.002173828 0.000967702 0.003708037 20 6 -0.000193599 0.000387231 0.002619971 21 6 -0.003416804 0.000579181 -0.002033720 22 6 -0.003085519 0.000499893 -0.006694531 23 1 0.000427349 0.000295145 0.003744843 24 1 -0.000746761 0.000162712 0.000236378 25 1 -0.000583327 0.000064242 0.000519545 26 1 -0.000145957 -0.000010511 0.000634649 27 1 0.000969732 -0.000173611 0.000395615 28 8 -0.004449311 0.003633950 0.026623986 29 1 0.000623696 -0.010191204 -0.013658308 30 1 -0.003687780 0.001428375 -0.000481766 ------------------------------------------------------------------- Cartesian Forces: Max 0.026623986 RMS 0.005139701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018640601 RMS 0.003852859 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -3.45D-02 DEPred=-3.01D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D-01 1.2489D+00 Trust test= 1.14D+00 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.00369 0.00370 Eigenvalues --- 0.01127 0.01151 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03474 0.03964 Eigenvalues --- 0.04936 0.05452 0.08437 0.09214 0.14214 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16014 0.17001 0.19816 0.20455 0.21998 Eigenvalues --- 0.22000 0.22000 0.22042 0.23298 0.23566 Eigenvalues --- 0.24231 0.24994 0.26005 0.28409 0.28647 Eigenvalues --- 0.31828 0.32686 0.34495 0.34773 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34950 0.36138 Eigenvalues --- 0.38174 0.38257 0.38482 0.38520 0.39881 Eigenvalues --- 0.41544 0.41711 0.41774 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.42063 0.85452 RFO step: Lambda=-1.51759807D-02 EMin= 2.36753441D-03 Quartic linear search produced a step of 0.10135. Iteration 1 RMS(Cart)= 0.13332349 RMS(Int)= 0.00292420 Iteration 2 RMS(Cart)= 0.00519792 RMS(Int)= 0.00036929 Iteration 3 RMS(Cart)= 0.00001440 RMS(Int)= 0.00036911 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02214 -0.01365 0.00588 -0.05661 -0.05073 2.97141 R2 2.92651 -0.00556 -0.00214 -0.04133 -0.04346 2.88305 R3 2.75940 -0.00977 -0.00711 -0.05706 -0.06417 2.69523 R4 2.06059 0.00130 0.00008 0.00454 0.00462 2.06521 R5 2.88650 -0.00363 -0.00169 -0.01744 -0.01913 2.86736 R6 2.76540 -0.01381 -0.00642 -0.06911 -0.07552 2.68987 R7 2.06043 0.00098 0.00007 0.00345 0.00352 2.06395 R8 2.64287 -0.00346 -0.00457 -0.02421 -0.02879 2.61408 R9 2.65096 -0.00512 -0.00526 -0.03721 -0.04245 2.60851 R10 2.64227 -0.00526 -0.00489 -0.03093 -0.03583 2.60644 R11 2.04551 -0.00013 -0.00133 -0.00445 -0.00578 2.03974 R12 2.63660 -0.00370 -0.00521 -0.02643 -0.03166 2.60494 R13 2.04922 -0.00063 -0.00099 -0.00517 -0.00616 2.04306 R14 2.64057 -0.00448 -0.00519 -0.03021 -0.03540 2.60516 R15 2.04925 -0.00072 -0.00099 -0.00548 -0.00647 2.04278 R16 2.63510 -0.00399 -0.00519 -0.02678 -0.03196 2.60314 R17 2.04912 -0.00060 -0.00099 -0.00500 -0.00599 2.04313 R18 2.05025 -0.00030 -0.00087 -0.00359 -0.00446 2.04579 R19 1.86023 -0.01864 -0.01167 -0.09052 -0.10219 1.75805 R20 2.65968 -0.00286 -0.00373 -0.02274 -0.02648 2.63320 R21 2.64626 -0.00597 -0.00371 -0.02423 -0.02794 2.61831 R22 2.63241 -0.00525 -0.00540 -0.03044 -0.03584 2.59657 R23 2.04933 -0.00106 -0.00100 -0.00660 -0.00760 2.04173 R24 2.63562 -0.00185 -0.00437 -0.01566 -0.02003 2.61559 R25 2.04959 -0.00061 -0.00096 -0.00501 -0.00597 2.04362 R26 2.63017 -0.00421 -0.00505 -0.02467 -0.02972 2.60045 R27 2.04990 -0.00078 -0.00095 -0.00556 -0.00651 2.04339 R28 2.64701 -0.00419 -0.00450 -0.02679 -0.03129 2.61573 R29 2.04960 -0.00061 -0.00093 -0.00471 -0.00564 2.04396 R30 2.02472 0.00377 -0.00107 0.01530 0.01423 2.03895 R31 1.86696 -0.01671 -0.01102 -0.08275 -0.09377 1.77319 A1 2.15700 -0.00369 0.00725 -0.04776 -0.04081 2.11619 A2 1.94697 -0.00979 0.00865 -0.01800 -0.00922 1.93776 A3 1.82984 0.00251 -0.00353 0.00186 -0.00187 1.82797 A4 1.80168 0.01279 -0.00499 0.08627 0.08099 1.88267 A5 1.83545 -0.00023 -0.00313 0.01923 0.01629 1.85174 A6 1.87628 -0.00136 -0.00588 -0.04661 -0.05322 1.82306 A7 2.10388 0.00165 0.00603 -0.02172 -0.01471 2.08917 A8 1.88043 -0.01422 0.00201 -0.07706 -0.07515 1.80528 A9 1.85715 0.00111 -0.00289 -0.00349 -0.00684 1.85031 A10 1.88056 0.01117 0.00085 0.07667 0.07642 1.95698 A11 1.85080 -0.00103 -0.00205 0.03298 0.03045 1.88125 A12 1.88115 0.00156 -0.00492 -0.00596 -0.01350 1.86765 A13 2.12185 0.00077 0.00250 0.00989 0.01234 2.13419 A14 2.08088 0.00036 -0.00104 0.00025 -0.00084 2.08004 A15 2.08030 -0.00114 -0.00147 -0.01042 -0.01193 2.06837 A16 2.09897 0.00061 0.00064 0.00560 0.00622 2.10519 A17 2.09150 -0.00046 -0.00033 -0.00375 -0.00407 2.08743 A18 2.09270 -0.00015 -0.00032 -0.00187 -0.00219 2.09051 A19 2.09871 0.00024 0.00027 0.00132 0.00156 2.10027 A20 2.09177 -0.00045 -0.00018 -0.00308 -0.00324 2.08853 A21 2.09270 0.00022 -0.00009 0.00176 0.00168 2.09438 A22 2.09015 -0.00053 -0.00063 -0.00545 -0.00610 2.08405 A23 2.09700 0.00027 0.00036 0.00286 0.00322 2.10022 A24 2.09603 0.00026 0.00027 0.00256 0.00283 2.09885 A25 2.09479 -0.00014 0.00013 0.00006 0.00019 2.09497 A26 2.09453 0.00025 -0.00008 0.00096 0.00087 2.09539 A27 2.09387 -0.00011 -0.00005 -0.00102 -0.00107 2.09280 A28 2.10337 0.00097 0.00105 0.00875 0.00982 2.11319 A29 2.08848 -0.00046 -0.00061 -0.00403 -0.00465 2.08384 A30 2.09133 -0.00050 -0.00045 -0.00473 -0.00518 2.08615 A31 1.87780 -0.00016 -0.00316 -0.01069 -0.01385 1.86395 A32 1.96859 0.00488 -0.00511 0.03026 0.02514 1.99373 A33 2.26124 -0.00519 0.00645 -0.03545 -0.02900 2.23224 A34 2.05336 0.00031 -0.00134 0.00518 0.00382 2.05718 A35 2.12302 -0.00024 0.00100 -0.00350 -0.00252 2.12049 A36 2.08042 0.00015 -0.00047 0.00189 0.00142 2.08184 A37 2.07975 0.00009 -0.00053 0.00160 0.00107 2.08082 A38 2.09419 0.00002 0.00009 0.00155 0.00164 2.09583 A39 2.09102 -0.00024 -0.00039 -0.00324 -0.00363 2.08739 A40 2.09797 0.00022 0.00030 0.00168 0.00199 2.09996 A41 2.08074 -0.00064 -0.00059 -0.00205 -0.00265 2.07809 A42 2.10121 0.00038 0.00030 0.00132 0.00162 2.10283 A43 2.10123 0.00026 0.00029 0.00073 0.00102 2.10225 A44 2.10724 0.00022 0.00076 0.00217 0.00292 2.11016 A45 2.09256 0.00042 0.00011 0.00399 0.00410 2.09666 A46 2.08338 -0.00064 -0.00087 -0.00616 -0.00702 2.07636 A47 2.10781 0.00033 0.00009 -0.00339 -0.00332 2.10448 A48 2.11357 -0.00041 0.00138 0.00159 0.00296 2.11653 A49 2.06181 0.00008 -0.00146 0.00179 0.00033 2.06214 A50 1.84444 0.00321 -0.00643 0.00159 -0.00484 1.83960 D1 0.17672 0.00096 0.00063 0.02181 0.02209 0.19881 D2 2.34238 0.00470 0.00776 0.04066 0.04851 2.39089 D3 -1.92722 0.00025 0.00160 -0.00475 -0.00291 -1.93014 D4 -1.98563 -0.00456 -0.00617 -0.04556 -0.05223 -2.03785 D5 0.18004 -0.00082 0.00096 -0.02672 -0.02581 0.15423 D6 2.19361 -0.00526 -0.00521 -0.07212 -0.07722 2.11639 D7 2.27206 0.00040 -0.00171 0.01719 0.01529 2.28735 D8 -1.84546 0.00414 0.00542 0.03604 0.04171 -1.80375 D9 0.16811 -0.00030 -0.00075 -0.00937 -0.00971 0.15841 D10 3.07992 0.00050 -0.00654 -0.08119 -0.08758 2.99234 D11 -0.05942 0.00066 -0.00619 -0.07397 -0.08003 -0.13945 D12 -0.97751 -0.00363 0.00614 -0.05791 -0.05251 -1.03003 D13 2.16633 -0.00347 0.00649 -0.05070 -0.04496 2.12137 D14 0.98719 -0.00020 -0.00402 -0.06833 -0.07173 0.91546 D15 -2.15215 -0.00005 -0.00366 -0.06112 -0.06418 -2.21633 D16 0.08310 -0.00137 0.00111 -0.09717 -0.09601 -0.01292 D17 -2.26851 0.00040 -0.01016 -0.09038 -0.10164 -2.37015 D18 2.08002 -0.00430 -0.00158 -0.13129 -0.13183 1.94818 D19 1.55125 -0.00450 -0.00068 -0.10470 -0.10544 1.44581 D20 -1.60909 -0.00500 -0.00128 -0.12246 -0.12390 -1.73298 D21 -0.61435 0.00376 -0.00842 -0.05083 -0.05828 -0.67263 D22 2.50850 0.00327 -0.00902 -0.06859 -0.07674 2.43176 D23 -2.62487 -0.00276 -0.00210 -0.09601 -0.09888 -2.72375 D24 0.49798 -0.00326 -0.00270 -0.11377 -0.11734 0.38064 D25 3.04949 -0.00136 -0.00402 0.01090 0.00827 3.05776 D26 -0.93858 -0.00143 0.00530 -0.01691 -0.01236 -0.95094 D27 1.05180 0.00366 0.00082 0.05629 0.05648 1.10828 D28 3.13575 -0.00028 0.00025 -0.00614 -0.00592 3.12983 D29 -0.01303 -0.00030 -0.00047 -0.00985 -0.01034 -0.02336 D30 0.01290 0.00020 0.00085 0.01151 0.01231 0.02520 D31 -3.13588 0.00018 0.00013 0.00780 0.00789 -3.12799 D32 -3.13484 0.00023 -0.00026 0.00392 0.00354 -3.13131 D33 0.00982 0.00020 0.00014 0.00634 0.00640 0.01622 D34 -0.01154 -0.00024 -0.00082 -0.01320 -0.01396 -0.02551 D35 3.13313 -0.00026 -0.00042 -0.01077 -0.01111 3.12202 D36 -0.00561 -0.00003 -0.00031 -0.00230 -0.00264 -0.00825 D37 3.13602 -0.00004 -0.00044 -0.00352 -0.00397 3.13205 D38 -3.14001 -0.00001 0.00041 0.00142 0.00179 -3.13822 D39 0.00161 -0.00002 0.00028 0.00020 0.00047 0.00208 D40 -0.00322 -0.00011 -0.00028 -0.00548 -0.00575 -0.00897 D41 -3.14014 0.00004 0.00006 0.00095 0.00104 -3.13910 D42 3.13834 -0.00010 -0.00014 -0.00426 -0.00442 3.13392 D43 0.00142 0.00005 0.00019 0.00217 0.00237 0.00379 D44 0.00459 0.00008 0.00031 0.00383 0.00417 0.00876 D45 -3.13674 0.00021 0.00035 0.00857 0.00894 -3.12780 D46 3.14151 -0.00007 -0.00003 -0.00260 -0.00261 3.13890 D47 0.00019 0.00006 0.00001 0.00214 0.00215 0.00234 D48 0.00284 0.00010 0.00024 0.00563 0.00589 0.00873 D49 3.14135 0.00013 -0.00016 0.00320 0.00302 -3.13881 D50 -3.13902 -0.00003 0.00021 0.00089 0.00113 -3.13789 D51 -0.00051 -0.00000 -0.00020 -0.00154 -0.00173 -0.00224 D52 3.13907 -0.00015 -0.00025 -0.00574 -0.00588 3.13319 D53 0.00127 -0.00002 0.00018 -0.00016 0.00011 0.00137 D54 -0.00448 -0.00030 -0.00056 -0.01208 -0.01267 -0.01715 D55 3.14090 -0.00017 -0.00013 -0.00650 -0.00668 3.13422 D56 -3.14000 0.00016 0.00016 0.00536 0.00561 -3.13439 D57 -0.00068 -0.00007 0.00008 -0.00148 -0.00134 -0.00201 D58 0.00394 0.00032 0.00053 0.01285 0.01338 0.01732 D59 -3.13992 0.00009 0.00045 0.00600 0.00643 -3.13349 D60 0.00258 0.00011 0.00029 0.00461 0.00491 0.00749 D61 -3.13948 0.00006 0.00025 0.00272 0.00297 -3.13651 D62 3.14039 -0.00002 -0.00014 -0.00096 -0.00108 3.13931 D63 -0.00167 -0.00007 -0.00018 -0.00286 -0.00302 -0.00469 D64 -0.00003 0.00006 0.00003 0.00233 0.00235 0.00232 D65 3.14076 -0.00004 -0.00009 -0.00138 -0.00148 3.13929 D66 -3.14115 0.00011 0.00007 0.00423 0.00430 -3.13685 D67 -0.00036 0.00002 -0.00005 0.00052 0.00048 0.00012 D68 -0.00047 -0.00004 -0.00006 -0.00147 -0.00153 -0.00200 D69 3.14159 -0.00005 -0.00006 -0.00216 -0.00220 3.13938 D70 -3.14127 0.00005 0.00006 0.00223 0.00229 -3.13898 D71 0.00079 0.00004 0.00006 0.00155 0.00162 0.00241 D72 -0.00155 -0.00015 -0.00023 -0.00635 -0.00655 -0.00811 D73 -3.14094 0.00006 -0.00015 0.00030 0.00018 -3.14077 D74 3.13958 -0.00014 -0.00023 -0.00567 -0.00589 3.13369 D75 0.00018 0.00008 -0.00015 0.00098 0.00084 0.00103 Item Value Threshold Converged? Maximum Force 0.018641 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.475057 0.001800 NO RMS Displacement 0.131440 0.001200 NO Predicted change in Energy=-8.666214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341830 0.029382 -0.026410 2 6 0 0.245910 0.038127 1.543038 3 6 0 1.515588 0.048059 2.373792 4 6 0 2.208942 1.212871 2.649525 5 6 0 3.352379 1.184045 3.420306 6 6 0 3.814961 -0.007973 3.935389 7 6 0 3.118493 -1.170448 3.682207 8 6 0 1.976915 -1.136385 2.912005 9 1 0 1.434927 -2.053758 2.720506 10 1 0 3.464775 -2.109283 4.091624 11 1 0 4.709844 -0.030179 4.541388 12 1 0 3.887134 2.102462 3.618830 13 1 0 1.856541 2.150834 2.248147 14 8 0 -0.583152 1.162172 1.817445 15 1 0 -0.732270 1.168452 2.735713 16 1 0 -0.323849 -0.853088 1.815073 17 6 0 1.667369 -0.227037 -0.736895 18 6 0 1.554984 -0.388572 -2.116360 19 6 0 2.657106 -0.616908 -2.904518 20 6 0 3.914402 -0.700148 -2.331768 21 6 0 4.039313 -0.554012 -0.969165 22 6 0 2.929741 -0.324350 -0.174137 23 1 0 3.078865 -0.215847 0.888952 24 1 0 5.013355 -0.617974 -0.503288 25 1 0 4.785875 -0.881747 -2.945605 26 1 0 2.535053 -0.733066 -3.972747 27 1 0 0.580409 -0.324032 -2.578294 28 8 0 -0.230038 1.212603 -0.580626 29 1 0 -0.538871 1.707860 0.154090 30 1 0 -0.330890 -0.772168 -0.341550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572401 0.000000 3 C 2.671896 1.517344 0.000000 4 C 3.470934 2.541226 1.383313 0.000000 5 C 4.719799 3.806233 2.399887 1.379269 0.000000 6 C 5.268765 4.296928 2.780079 2.392322 1.378477 7 C 4.785738 3.780004 2.401253 2.752077 2.380532 8 C 3.559044 2.499985 1.380363 2.375234 2.744934 9 H 3.616611 2.678837 2.131748 3.357827 3.827494 10 H 5.593288 4.633330 3.377041 3.833207 3.362932 11 H 6.320433 5.377869 3.861071 3.373252 2.138662 12 H 5.491322 4.672141 3.375636 2.132429 1.081140 13 H 3.459554 2.748607 2.133939 1.079382 2.132174 14 O 2.353425 1.423419 2.440385 2.913883 4.249475 15 H 3.174980 1.912314 2.537544 2.942809 4.141650 16 H 2.147775 1.092195 2.123149 3.373355 4.499037 17 C 1.525645 2.699806 3.126514 3.719473 4.702418 18 C 2.452411 3.909852 4.511504 5.070103 6.029794 19 C 3.749893 5.101342 5.441121 5.864839 6.612883 20 C 4.313949 5.386744 5.334456 5.601921 6.078849 21 C 3.860119 4.588213 4.231671 4.423466 4.770762 22 C 2.616149 3.206717 2.937765 3.294794 3.920956 23 H 2.896444 2.918556 2.172150 2.428502 2.905557 24 H 4.740214 5.229384 4.577725 4.599670 4.626089 25 H 5.394571 6.450223 6.313106 6.506420 6.844504 26 H 4.578770 6.021528 6.475186 6.909958 7.681183 27 H 2.587264 4.150714 5.053332 5.687203 6.778002 28 O 1.426254 2.473029 3.623804 4.047529 5.370472 29 H 1.904076 2.309344 3.450046 3.744688 5.107287 30 H 1.092862 2.130950 3.384573 4.397460 5.616475 6 7 8 9 10 6 C 0.000000 7 C 1.378592 0.000000 8 C 2.387266 1.377524 0.000000 9 H 3.365373 2.130610 1.082588 0.000000 10 H 2.136010 1.081177 2.133485 2.450170 0.000000 11 H 1.080992 2.137943 3.368602 4.258587 2.464783 12 H 2.135265 3.362554 3.826051 4.908611 4.259192 13 H 3.367884 3.831444 3.355742 4.251996 4.912577 14 O 5.019793 4.756115 3.610452 3.902610 5.679790 15 H 4.847732 4.603768 3.561325 3.883247 5.495200 16 H 4.726490 3.928948 2.564573 2.314025 4.595040 17 C 5.146880 4.745972 3.773222 3.917213 5.485264 18 C 6.471168 6.056342 5.101147 5.116886 6.719168 19 C 6.963889 6.626026 5.879154 5.932887 7.198993 20 C 6.306048 6.084616 5.607255 5.788396 6.591494 21 C 4.939953 4.781544 4.433522 4.758753 5.325462 22 C 4.215674 3.952581 3.330398 3.688398 4.654993 23 H 3.140991 2.952136 2.480812 3.071650 3.740472 24 H 4.637898 4.627537 4.599233 5.025880 5.072999 25 H 7.003872 6.840424 6.501284 6.686350 7.264622 26 H 8.043789 7.689605 6.919104 6.910437 8.233616 27 H 7.279442 6.808242 5.723069 5.639098 7.482947 28 O 6.184351 5.921430 4.752563 4.933426 6.820299 29 H 6.016491 5.840256 4.693081 4.963078 6.789988 30 H 6.005354 5.314837 4.005526 3.759889 5.987318 11 12 13 14 15 11 H 0.000000 12 H 2.464980 0.000000 13 H 4.261116 2.450391 0.000000 14 O 6.071027 4.910456 2.667406 0.000000 15 H 5.857796 4.794909 2.811536 0.930318 0.000000 16 H 5.783428 5.451715 3.737004 2.031875 2.258542 17 C 6.095546 5.415373 3.821064 3.676874 4.445747 18 C 7.376123 6.673573 5.058501 4.738276 5.585559 19 C 7.745934 7.173702 5.903494 5.996777 6.818180 20 C 6.951393 6.577612 5.773951 6.396264 7.124787 21 C 5.575859 5.303745 4.736220 5.663715 6.281800 22 C 5.048908 4.603544 3.625707 4.303088 4.909787 23 H 4.004354 3.671524 2.990429 4.021369 4.455509 24 H 5.087866 5.065669 5.020176 6.314714 6.833349 25 H 7.535649 7.266708 6.689738 7.462621 8.181114 26 H 8.815569 8.215862 6.890339 6.844082 7.700299 27 H 8.235803 7.431463 5.572073 4.783848 5.673562 28 O 7.223708 5.947972 3.638137 2.424454 3.354443 29 H 7.058199 5.634683 3.212367 1.751139 2.644456 30 H 7.057098 6.460637 4.476083 2.909737 3.660145 16 17 18 19 20 16 H 0.000000 17 C 3.296882 0.000000 18 C 4.382003 1.393430 0.000000 19 C 5.587164 2.414574 1.374046 0.000000 20 C 5.931479 2.795820 2.389630 1.384111 0.000000 21 C 5.184459 2.405615 2.741408 2.379085 1.376098 22 C 3.849983 1.385551 2.380402 2.759511 2.401281 23 H 3.583607 2.153097 3.374011 3.837857 3.362396 24 H 5.823730 3.376837 3.822952 3.364196 2.134898 25 H 6.983850 3.877129 3.371873 2.145574 1.081314 26 H 6.456515 3.388168 2.127295 1.081436 2.143945 27 H 4.516553 2.140476 1.080437 2.122467 3.364185 28 O 3.164688 2.386867 2.847550 4.133181 4.888915 29 H 3.059992 3.066786 3.732854 4.997389 5.640003 30 H 2.158151 2.108674 2.617941 3.939674 4.689207 21 22 23 24 25 21 C 0.000000 22 C 1.384183 0.000000 23 H 2.118824 1.078967 0.000000 24 H 1.081614 2.129789 2.417083 0.000000 25 H 2.138009 3.381858 4.249839 2.467030 0.000000 26 H 3.363981 3.840868 4.919285 4.265252 2.478574 27 H 3.821806 3.361448 4.275018 4.903372 4.258158 28 O 4.636728 3.537183 3.892168 5.554292 5.927800 29 H 5.228531 4.033470 4.162775 6.055482 6.683345 30 H 4.420426 3.295495 3.667432 5.348915 5.742334 26 27 28 29 30 26 H 0.000000 27 H 2.435660 0.000000 28 O 4.789347 2.647405 0.000000 29 H 5.695429 3.584312 0.938330 0.000000 30 H 4.626095 2.456485 2.001660 2.537608 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.848462 1.547594 0.392415 2 6 0 0.712705 1.634884 0.558496 3 6 0 1.570714 0.422519 0.248139 4 6 0 1.966417 0.107550 -1.039405 5 6 0 2.758247 -0.995655 -1.280916 6 6 0 3.174763 -1.795422 -0.238282 7 6 0 2.801651 -1.476883 1.050064 8 6 0 2.010912 -0.373890 1.286099 9 1 0 1.724913 -0.129834 2.301302 10 1 0 3.132995 -2.089573 1.876966 11 1 0 3.797256 -2.658724 -0.427374 12 1 0 3.051163 -1.232527 -2.294304 13 1 0 1.642853 0.725784 -1.862909 14 8 0 1.067491 2.760642 -0.237066 15 1 0 1.978823 2.900812 -0.113305 16 1 0 0.889928 1.911231 1.600184 17 6 0 -1.547656 0.209097 0.175279 18 6 0 -2.938326 0.274131 0.234049 19 6 0 -3.717602 -0.842423 0.049549 20 6 0 -3.125153 -2.069674 -0.192570 21 6 0 -1.752361 -2.151189 -0.242007 22 6 0 -0.966302 -1.027159 -0.055909 23 1 0 0.105460 -1.141712 -0.104630 24 1 0 -1.271272 -3.101895 -0.428019 25 1 0 -3.732101 -2.952914 -0.336591 26 1 0 -4.794532 -0.755969 0.097004 27 1 0 -3.415450 1.225501 0.420038 28 8 0 -1.307313 2.449200 -0.612952 29 1 0 -0.538511 2.888653 -0.923258 30 1 0 -1.250230 1.951550 1.325019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7724481 0.4368397 0.3158094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1061.2173580252 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 7.26D-07 NBFU= 515 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.011515 -0.005000 -0.014997 Ang= 2.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14388300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1798 511. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 522. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1798 511. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -692.545846473 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0032 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000093104 -0.007180454 -0.005541717 2 6 0.001130444 -0.002730190 -0.005418513 3 6 -0.014270656 0.002846795 -0.000729427 4 6 -0.005057831 0.010233643 -0.002515682 5 6 0.004183681 0.010512558 0.001216675 6 6 0.008965003 -0.000871337 0.005968529 7 6 0.004380961 -0.009850252 0.004134626 8 6 -0.007566875 -0.011803251 0.000499333 9 1 -0.000797897 -0.001621768 -0.000214282 10 1 0.000402845 -0.001719731 0.000573790 11 1 0.001583074 0.000048895 0.000964714 12 1 0.000844973 0.001717433 0.000279312 13 1 -0.000907122 0.002627990 -0.001171635 14 8 0.004662576 0.002681915 -0.020920051 15 1 -0.009065642 0.005203241 0.037883999 16 1 0.003485086 -0.003067771 -0.000027622 17 6 -0.008129906 -0.001269088 0.003183514 18 6 -0.006824897 0.000612087 -0.001508249 19 6 0.001365084 -0.001141755 -0.010052811 20 6 0.006262793 -0.001493272 -0.005909635 21 6 0.008859068 -0.000894242 0.003545593 22 6 0.001079182 0.002242736 0.008677190 23 1 0.001226548 -0.000820628 -0.006594154 24 1 0.001804117 -0.000261895 0.000527198 25 1 0.001361696 -0.000264748 -0.001165538 26 1 0.000194689 -0.000333596 -0.001943157 27 1 -0.002405259 0.000052520 -0.000624905 28 8 0.015539340 -0.009453712 -0.025533411 29 1 -0.013750093 0.020194644 0.021743879 30 1 0.001351914 -0.004196764 0.000672435 ------------------------------------------------------------------- Cartesian Forces: Max 0.037883999 RMS 0.007970337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038878809 RMS 0.007158625 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 2.23D-03 DEPred=-8.67D-03 R=-2.57D-01 Trust test=-2.57D-01 RLast= 4.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00259 0.00369 0.00371 Eigenvalues --- 0.01131 0.01145 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.03435 0.04037 Eigenvalues --- 0.05135 0.05486 0.08449 0.08952 0.15950 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16195 0.19031 0.20424 0.21968 0.21998 Eigenvalues --- 0.21999 0.22002 0.23050 0.23465 0.23724 Eigenvalues --- 0.24931 0.25467 0.28032 0.28420 0.30374 Eigenvalues --- 0.32267 0.33691 0.34622 0.34765 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34822 0.34892 0.38092 Eigenvalues --- 0.38148 0.38364 0.38451 0.39830 0.41277 Eigenvalues --- 0.41589 0.41676 0.41782 0.41790 0.41790 Eigenvalues --- 0.41790 0.41794 0.49306 0.89771 RFO step: Lambda=-6.06875846D-03 EMin= 2.31249696D-03 Quartic linear search produced a step of -0.54932. Iteration 1 RMS(Cart)= 0.10897891 RMS(Int)= 0.00245129 Iteration 2 RMS(Cart)= 0.00496818 RMS(Int)= 0.00017675 Iteration 3 RMS(Cart)= 0.00002351 RMS(Int)= 0.00017595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97141 0.02100 0.02787 -0.00658 0.02128 2.99269 R2 2.88305 0.01031 0.02388 -0.00230 0.02157 2.90463 R3 2.69523 0.00967 0.03525 -0.00084 0.03441 2.72964 R4 2.06521 0.00205 -0.00254 0.00457 0.00203 2.06724 R5 2.86736 -0.00196 0.01051 -0.00870 0.00181 2.86918 R6 2.68987 0.01206 0.04149 -0.00517 0.03631 2.72619 R7 2.06395 0.00068 -0.00193 0.00249 0.00056 2.06451 R8 2.61408 0.01254 0.01581 0.01073 0.02655 2.64063 R9 2.60851 0.01481 0.02332 0.01023 0.03355 2.64206 R10 2.60644 0.01126 0.01968 0.00670 0.02638 2.63282 R11 2.03974 0.00302 0.00317 0.00414 0.00731 2.04705 R12 2.60494 0.01433 0.01739 0.01203 0.02941 2.63436 R13 2.04306 0.00193 0.00338 0.00184 0.00523 2.04829 R14 2.60516 0.01367 0.01945 0.01031 0.02975 2.63491 R15 2.04278 0.00185 0.00355 0.00158 0.00514 2.04792 R16 2.60314 0.01295 0.01756 0.01072 0.02828 2.63142 R17 2.04313 0.00184 0.00329 0.00178 0.00507 2.04820 R18 2.04579 0.00181 0.00245 0.00219 0.00464 2.05043 R19 1.75805 0.03888 0.05613 0.01972 0.07586 1.83390 R20 2.63320 0.01150 0.01455 0.00915 0.02369 2.65689 R21 2.61831 0.01081 0.01535 0.00305 0.01840 2.63671 R22 2.59657 0.01269 0.01969 0.00868 0.02837 2.62494 R23 2.04173 0.00244 0.00418 0.00160 0.00577 2.04750 R24 2.61559 0.00769 0.01100 0.00956 0.02057 2.63616 R25 2.04362 0.00193 0.00328 0.00185 0.00513 2.04875 R26 2.60045 0.00978 0.01633 0.00799 0.02431 2.62476 R27 2.04339 0.00180 0.00358 0.00135 0.00492 2.04831 R28 2.61573 0.01257 0.01719 0.00882 0.02601 2.64174 R29 2.04396 0.00187 0.00310 0.00174 0.00484 2.04879 R30 2.03895 -0.00641 -0.00782 0.00488 -0.00294 2.03601 R31 1.77319 0.03221 0.05151 0.01527 0.06678 1.83997 A1 2.11619 0.02522 0.02242 0.00931 0.03194 2.14813 A2 1.93776 -0.00276 0.00506 -0.00980 -0.00492 1.93284 A3 1.82797 -0.00769 0.00103 -0.01742 -0.01591 1.81206 A4 1.88267 -0.01490 -0.04449 0.03488 -0.00993 1.87274 A5 1.85174 -0.00783 -0.00895 -0.01734 -0.02620 1.82554 A6 1.82306 0.00611 0.02923 -0.00520 0.02431 1.84737 A7 2.08917 0.01538 0.00808 0.00970 0.01735 2.10652 A8 1.80528 0.00783 0.04128 -0.01034 0.03098 1.83626 A9 1.85031 -0.00732 0.00376 -0.01953 -0.01544 1.83487 A10 1.95698 -0.01610 -0.04198 0.01235 -0.02955 1.92744 A11 1.88125 -0.00266 -0.01673 0.00428 -0.01218 1.86907 A12 1.86765 0.00250 0.00742 0.00117 0.00989 1.87753 A13 2.13419 -0.00383 -0.00678 -0.00526 -0.01209 2.12210 A14 2.08004 0.00160 0.00046 0.00332 0.00371 2.08375 A15 2.06837 0.00219 0.00655 0.00089 0.00740 2.07578 A16 2.10519 -0.00080 -0.00342 -0.00012 -0.00352 2.10167 A17 2.08743 0.00044 0.00223 -0.00025 0.00198 2.08941 A18 2.09051 0.00036 0.00120 0.00034 0.00154 2.09204 A19 2.10027 -0.00025 -0.00086 -0.00019 -0.00104 2.09923 A20 2.08853 -0.00003 0.00178 -0.00155 0.00023 2.08876 A21 2.09438 0.00028 -0.00092 0.00174 0.00081 2.09519 A22 2.08405 0.00103 0.00335 0.00062 0.00397 2.08802 A23 2.10022 -0.00061 -0.00177 -0.00059 -0.00236 2.09786 A24 2.09885 -0.00041 -0.00155 -0.00010 -0.00165 2.09721 A25 2.09497 -0.00041 -0.00010 -0.00080 -0.00091 2.09407 A26 2.09539 0.00046 -0.00048 0.00165 0.00117 2.09657 A27 2.09280 -0.00006 0.00059 -0.00089 -0.00030 2.09250 A28 2.11319 -0.00178 -0.00539 -0.00085 -0.00623 2.10696 A29 2.08384 0.00107 0.00255 0.00085 0.00340 2.08723 A30 2.08615 0.00071 0.00285 -0.00002 0.00282 2.08896 A31 1.86395 0.01003 0.00761 0.02606 0.03366 1.89761 A32 1.99373 -0.01045 -0.01381 0.01076 -0.00305 1.99068 A33 2.23224 0.01592 0.01593 -0.00827 0.00766 2.23989 A34 2.05718 -0.00547 -0.00210 -0.00252 -0.00461 2.05257 A35 2.12049 0.00384 0.00139 0.00169 0.00308 2.12357 A36 2.08184 -0.00237 -0.00078 -0.00174 -0.00252 2.07932 A37 2.08082 -0.00147 -0.00059 0.00002 -0.00057 2.08025 A38 2.09583 -0.00041 -0.00090 -0.00041 -0.00130 2.09453 A39 2.08739 0.00065 0.00199 0.00037 0.00236 2.08975 A40 2.09996 -0.00023 -0.00109 0.00003 -0.00107 2.09889 A41 2.07809 -0.00114 0.00146 -0.00188 -0.00042 2.07767 A42 2.10283 0.00040 -0.00089 0.00093 0.00004 2.10287 A43 2.10225 0.00074 -0.00056 0.00094 0.00037 2.10262 A44 2.11016 0.00084 -0.00160 0.00013 -0.00147 2.10869 A45 2.09666 -0.00075 -0.00225 0.00118 -0.00107 2.09559 A46 2.07636 -0.00009 0.00386 -0.00132 0.00254 2.07890 A47 2.10448 0.00235 0.00183 0.00284 0.00467 2.10915 A48 2.11653 0.00100 -0.00163 -0.00120 -0.00283 2.11370 A49 2.06214 -0.00335 -0.00018 -0.00168 -0.00186 2.06028 A50 1.83960 0.00968 0.00266 0.04022 0.04288 1.88248 D1 0.19881 0.00298 -0.01213 0.09964 0.08769 0.28650 D2 2.39089 -0.00110 -0.02665 0.11408 0.08777 2.47867 D3 -1.93014 0.00211 0.00160 0.10378 0.10538 -1.82475 D4 -2.03785 0.00419 0.02869 0.04827 0.07690 -1.96095 D5 0.15423 0.00010 0.01418 0.06271 0.07698 0.23121 D6 2.11639 0.00331 0.04242 0.05241 0.09458 2.21097 D7 2.28735 0.00234 -0.00840 0.06771 0.05922 2.34657 D8 -1.80375 -0.00174 -0.02291 0.08215 0.05930 -1.74445 D9 0.15841 0.00147 0.00533 0.07185 0.07690 0.23531 D10 2.99234 -0.00157 0.04811 -0.16390 -0.11588 2.87646 D11 -0.13945 -0.00183 0.04396 -0.15967 -0.11579 -0.25524 D12 -1.03003 0.00182 0.02885 -0.13319 -0.10409 -1.13412 D13 2.12137 0.00156 0.02470 -0.12896 -0.10401 2.01736 D14 0.91546 -0.00133 0.03940 -0.13184 -0.09261 0.82285 D15 -2.21633 -0.00160 0.03526 -0.12762 -0.09252 -2.30885 D16 -0.01292 0.00780 0.05274 -0.20212 -0.14949 -0.16240 D17 -2.37015 -0.01132 0.05583 -0.23681 -0.18026 -2.55041 D18 1.94818 0.00088 0.07242 -0.22927 -0.15745 1.79073 D19 1.44581 0.00389 0.05792 -0.12755 -0.06971 1.37610 D20 -1.73298 0.00277 0.06806 -0.16124 -0.09312 -1.82611 D21 -0.67263 -0.00512 0.03201 -0.13222 -0.10056 -0.77319 D22 2.43176 -0.00624 0.04215 -0.16591 -0.12398 2.30779 D23 -2.72375 0.00273 0.05432 -0.14341 -0.08886 -2.81261 D24 0.38064 0.00160 0.06446 -0.17709 -0.11227 0.26837 D25 3.05776 -0.00591 -0.00454 0.02928 0.02427 3.08202 D26 -0.95094 0.00870 0.00679 0.04207 0.04916 -0.90178 D27 1.10828 -0.00204 -0.03103 0.05495 0.02410 1.13238 D28 3.12983 -0.00045 0.00325 -0.01779 -0.01445 3.11538 D29 -0.02336 -0.00062 0.00568 -0.02049 -0.01475 -0.03812 D30 0.02520 0.00067 -0.00676 0.01563 0.00893 0.03413 D31 -3.12799 0.00050 -0.00433 0.01293 0.00863 -3.11937 D32 -3.13131 0.00038 -0.00194 0.01181 0.01007 -3.12124 D33 0.01622 0.00067 -0.00351 0.01560 0.01224 0.02846 D34 -0.02551 -0.00083 0.00767 -0.02073 -0.01314 -0.03864 D35 3.12202 -0.00054 0.00610 -0.01695 -0.01096 3.11106 D36 -0.00825 -0.00012 0.00145 -0.00159 -0.00010 -0.00835 D37 3.13205 -0.00018 0.00218 -0.00355 -0.00137 3.13068 D38 -3.13822 0.00005 -0.00098 0.00112 0.00020 -3.13802 D39 0.00208 -0.00002 -0.00026 -0.00083 -0.00106 0.00102 D40 -0.00897 -0.00025 0.00316 -0.00771 -0.00457 -0.01354 D41 -3.13910 -0.00010 -0.00057 -0.00060 -0.00121 -3.14031 D42 3.13392 -0.00018 0.00243 -0.00574 -0.00329 3.13063 D43 0.00379 -0.00003 -0.00130 0.00136 0.00006 0.00385 D44 0.00876 0.00007 -0.00229 0.00271 0.00037 0.00913 D45 -3.12780 0.00022 -0.00491 0.01095 0.00602 -3.12178 D46 3.13890 -0.00007 0.00144 -0.00439 -0.00299 3.13591 D47 0.00234 0.00007 -0.00118 0.00385 0.00266 0.00500 D48 0.00873 0.00045 -0.00323 0.01173 0.00849 0.01722 D49 -3.13881 0.00015 -0.00166 0.00795 0.00632 -3.13249 D50 -3.13789 0.00030 -0.00062 0.00352 0.00287 -3.13503 D51 -0.00224 0.00001 0.00095 -0.00027 0.00069 -0.00155 D52 3.13319 -0.00019 0.00323 -0.00643 -0.00326 3.12993 D53 0.00137 -0.00028 -0.00006 -0.00267 -0.00279 -0.00141 D54 -0.01715 0.00018 0.00696 -0.01025 -0.00327 -0.02042 D55 3.13422 0.00009 0.00367 -0.00649 -0.00279 3.13143 D56 -3.13439 -0.00003 -0.00308 0.00479 0.00165 -3.13274 D57 -0.00201 0.00006 0.00073 -0.00072 -0.00002 -0.00204 D58 0.01732 -0.00028 -0.00735 0.00909 0.00173 0.01905 D59 -3.13349 -0.00019 -0.00353 0.00358 0.00006 -3.13344 D60 0.00749 0.00003 -0.00270 0.00519 0.00249 0.00998 D61 -3.13651 -0.00007 -0.00163 0.00150 -0.00013 -3.13664 D62 3.13931 0.00011 0.00059 0.00142 0.00200 3.14131 D63 -0.00469 0.00001 0.00166 -0.00226 -0.00062 -0.00530 D64 0.00232 -0.00007 -0.00129 0.00124 -0.00003 0.00228 D65 3.13929 -0.00005 0.00081 -0.00230 -0.00148 3.13781 D66 -3.13685 0.00003 -0.00236 0.00496 0.00259 -3.13426 D67 0.00012 0.00005 -0.00026 0.00141 0.00114 0.00127 D68 -0.00200 -0.00003 0.00084 -0.00233 -0.00149 -0.00349 D69 3.13938 -0.00000 0.00121 -0.00250 -0.00130 3.13808 D70 -3.13898 -0.00005 -0.00126 0.00121 -0.00004 -3.13902 D71 0.00241 -0.00002 -0.00089 0.00104 0.00015 0.00256 D72 -0.00811 0.00017 0.00360 -0.00301 0.00057 -0.00753 D73 -3.14077 0.00005 -0.00010 0.00233 0.00220 -3.13856 D74 3.13369 0.00014 0.00323 -0.00284 0.00039 3.13407 D75 0.00103 0.00003 -0.00046 0.00249 0.00202 0.00305 Item Value Threshold Converged? Maximum Force 0.038879 0.000450 NO RMS Force 0.007159 0.000300 NO Maximum Displacement 0.367523 0.001800 NO RMS Displacement 0.110846 0.001200 NO Predicted change in Energy=-7.060757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397521 0.082804 -0.044207 2 6 0 0.276103 0.015238 1.533349 3 6 0 1.517442 0.028619 2.407501 4 6 0 2.202885 1.213738 2.687292 5 6 0 3.321391 1.202422 3.517896 6 6 0 3.762370 0.008558 4.086739 7 6 0 3.068090 -1.173753 3.833204 8 6 0 1.947369 -1.159080 3.006893 9 1 0 1.405655 -2.080379 2.819620 10 1 0 3.393126 -2.103260 4.286109 11 1 0 4.631836 0.001412 4.733585 12 1 0 3.850074 2.127092 3.718727 13 1 0 1.867997 2.144685 2.246137 14 8 0 -0.604214 1.100406 1.892026 15 1 0 -0.758094 1.073171 2.849820 16 1 0 -0.251323 -0.919140 1.739000 17 6 0 1.706823 -0.200861 -0.797747 18 6 0 1.538765 -0.420201 -2.176295 19 6 0 2.618974 -0.677066 -3.010949 20 6 0 3.909458 -0.734276 -2.484269 21 6 0 4.091180 -0.534098 -1.121872 22 6 0 3.002240 -0.274373 -0.284608 23 1 0 3.194721 -0.123249 0.764643 24 1 0 5.086533 -0.578139 -0.694361 25 1 0 4.757557 -0.937639 -3.127894 26 1 0 2.453739 -0.837094 -4.070416 27 1 0 0.542206 -0.378448 -2.599476 28 8 0 -0.123564 1.333736 -0.544323 29 1 0 -0.567075 1.788727 0.193455 30 1 0 -0.294147 -0.689657 -0.392914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583663 0.000000 3 C 2.695929 1.518303 0.000000 4 C 3.464021 2.545678 1.397362 0.000000 5 C 4.742482 3.823821 2.421780 1.393229 0.000000 6 C 5.328456 4.321332 2.803559 2.417210 1.394043 7 C 4.872904 3.807654 2.425457 2.786002 2.410350 8 C 3.640538 2.518628 1.398119 2.407840 2.779523 9 H 3.727895 2.705918 2.151793 3.391798 3.864507 10 H 5.701242 4.667071 3.404742 3.869801 3.394529 11 H 6.384618 5.405008 3.887268 3.399536 2.153506 12 H 5.500810 4.691383 3.400599 2.147395 1.083907 13 H 3.414576 2.752587 2.150968 1.083250 2.148856 14 O 2.405824 1.442635 2.432255 2.919777 4.250204 15 H 3.269812 1.980375 2.542597 2.968766 4.135847 16 H 2.145860 1.092489 2.115105 3.386969 4.519931 17 C 1.537062 2.743659 3.219029 3.793767 4.816722 18 C 2.470070 3.942762 4.605766 5.173518 6.183403 19 C 3.783360 5.159358 5.574134 6.018158 6.830204 20 C 4.353759 5.468481 5.498470 5.783787 6.334241 21 C 3.896799 4.680467 4.404231 4.596773 5.013534 22 C 2.640062 3.289478 3.089318 3.418426 4.091677 23 H 2.919079 3.021327 2.352724 2.543197 3.058407 24 H 4.779788 5.334325 4.767402 4.791850 4.901962 25 H 5.436942 6.535946 6.486340 6.706054 7.128041 26 H 4.613524 6.072129 6.602236 7.066503 7.905373 27 H 2.600593 4.160053 5.117285 5.765659 6.902554 28 O 1.444464 2.492968 3.620704 3.983729 5.327906 29 H 1.974108 2.377293 3.513572 3.771275 5.149352 30 H 1.093936 2.128979 3.411759 4.398381 5.652125 6 7 8 9 10 6 C 0.000000 7 C 1.394333 0.000000 8 C 2.413229 1.392488 0.000000 9 H 3.394607 2.147793 1.085043 0.000000 10 H 2.153105 1.083860 2.148973 2.470052 0.000000 11 H 1.083712 2.153369 3.396258 4.290147 2.482796 12 H 2.152048 3.394139 3.863407 4.948372 4.292621 13 H 3.396984 3.869243 3.391152 4.288801 4.953033 14 O 5.007590 4.735588 3.585914 3.875229 5.654541 15 H 4.806035 4.544822 3.511004 3.824605 5.420818 16 H 4.741544 3.933068 2.549386 2.293860 4.601295 17 C 5.303522 4.923950 3.930818 4.087620 5.684042 18 C 6.659868 6.246659 5.251507 5.266220 6.930657 19 C 7.221815 6.876834 6.074357 6.118575 7.475319 20 C 6.614498 6.388388 5.846632 6.017662 6.926668 21 C 5.247115 5.099868 4.693956 5.013819 5.674134 22 C 4.445956 4.215401 3.567834 3.930264 4.938529 23 H 3.372821 3.245868 2.767041 3.354704 4.044815 24 H 4.995652 4.992766 4.887854 5.306001 5.477107 25 H 7.344156 7.167073 6.751430 6.921996 7.628092 26 H 8.304626 7.934606 7.102702 7.079324 8.503948 27 H 7.431332 6.956434 5.832258 5.745321 7.649444 28 O 6.188967 5.969665 4.807705 5.030984 6.892976 29 H 6.088576 5.936201 4.788259 5.075272 6.897867 30 H 6.083595 5.422091 4.099200 3.891505 6.122705 11 12 13 14 15 11 H 0.000000 12 H 2.481855 0.000000 13 H 4.291832 2.469303 0.000000 14 O 6.057926 4.922561 2.706981 0.000000 15 H 5.809353 4.806346 2.899816 0.970459 0.000000 16 H 5.801741 5.479079 3.759751 2.055849 2.336674 17 C 6.260371 5.514656 3.846141 3.777442 4.582982 18 C 7.582300 6.825110 5.122981 4.843122 5.724295 19 C 8.030551 7.393744 6.013585 6.130866 6.986884 20 C 7.291123 6.831406 5.901925 6.549141 7.314740 21 C 5.904697 5.529147 4.843749 5.813941 6.470944 22 C 5.283361 4.744739 3.680085 4.431057 5.077464 23 H 4.222953 3.770959 3.016379 4.147316 4.626460 24 H 5.477702 5.321884 5.139968 6.472365 7.031907 25 H 7.918363 7.555946 6.835970 7.622455 8.378475 26 H 9.108107 8.450260 7.009489 6.975364 7.864773 27 H 8.404947 7.559061 5.621733 4.865684 5.787297 28 O 7.228085 5.881565 3.522871 2.494246 3.462763 29 H 7.129933 5.661557 3.204650 1.833114 2.757677 30 H 7.143100 6.481839 4.435420 2.919147 3.719965 16 17 18 19 20 16 H 0.000000 17 C 3.284104 0.000000 18 C 4.333922 1.405968 0.000000 19 C 5.555107 2.440708 1.389058 0.000000 20 C 5.931464 2.824976 2.411157 1.394996 0.000000 21 C 5.214419 2.429251 2.763983 2.399259 1.388964 22 C 3.885407 1.395286 2.396143 2.782443 2.423440 23 H 3.668518 2.158918 3.388139 3.859183 3.382253 24 H 5.876243 3.402274 3.848082 3.386032 2.147942 25 H 6.983972 3.908888 3.396161 2.157570 1.083920 26 H 6.408853 3.416582 2.144452 1.084150 2.155354 27 H 4.443468 2.152694 1.083492 2.138094 3.387959 28 O 3.210192 2.401984 2.915984 4.201082 4.930044 29 H 3.133839 3.179867 3.863889 5.147742 5.794402 30 H 2.144657 2.099212 2.571501 3.916701 4.695322 21 22 23 24 25 21 C 0.000000 22 C 1.397947 0.000000 23 H 2.128703 1.077412 0.000000 24 H 1.084174 2.145798 2.431989 0.000000 25 H 2.151983 3.406660 4.272884 2.481844 0.000000 26 H 3.386286 3.866503 4.943321 4.289104 2.491191 27 H 3.847435 3.379528 4.291650 4.931556 4.284985 28 O 4.646120 3.524786 3.853208 5.551836 5.971543 29 H 5.368886 4.150294 4.258288 6.193025 6.842232 30 H 4.448221 3.324208 3.719268 5.390272 5.749898 26 27 28 29 30 26 H 0.000000 27 H 2.455194 0.000000 28 O 4.877328 2.756534 0.000000 29 H 5.848149 3.705080 0.973671 0.000000 30 H 4.593108 2.380179 2.036207 2.561387 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.820159 1.535955 0.341822 2 6 0 0.744982 1.582074 0.578876 3 6 0 1.612194 0.375837 0.265539 4 6 0 1.997004 0.071042 -1.042758 5 6 0 2.819029 -1.024220 -1.299200 6 6 0 3.274404 -1.822020 -0.250627 7 6 0 2.916028 -1.508777 1.059949 8 6 0 2.098594 -0.410525 1.314246 9 1 0 1.829584 -0.166083 2.336596 10 1 0 3.280614 -2.112794 1.882744 11 1 0 3.914727 -2.672957 -0.451436 12 1 0 3.101894 -1.255652 -2.319632 13 1 0 1.644285 0.684516 -1.862922 14 8 0 1.204832 2.736858 -0.153386 15 1 0 2.156642 2.845409 0.001739 16 1 0 0.865988 1.796697 1.643220 17 6 0 -1.601256 0.226223 0.149346 18 6 0 -2.993493 0.363298 0.289464 19 6 0 -3.852078 -0.717502 0.133959 20 6 0 -3.337524 -1.981006 -0.157257 21 6 0 -1.963176 -2.136373 -0.284722 22 6 0 -1.101699 -1.046473 -0.129061 23 1 0 -0.043712 -1.217105 -0.240254 24 1 0 -1.545099 -3.111555 -0.507583 25 1 0 -4.000142 -2.830443 -0.276735 26 1 0 -4.921152 -0.575200 0.244467 27 1 0 -3.407463 1.338803 0.515235 28 8 0 -1.201575 2.425149 -0.730714 29 1 0 -0.423588 2.961911 -0.964503 30 1 0 -1.235732 1.973197 1.254409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785964 0.4061654 0.3022041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1045.4448053003 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 8.53D-07 NBFU= 515 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999923 0.010574 -0.006176 -0.001999 Ang= 1.42 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999914 -0.000389 -0.001365 0.013061 Ang= -1.51 deg. 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. Inv3: Mode=1 IEnd= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1413 245. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2231 2213. Error on total polarization charges = 0.01576 SCF Done: E(RB3LYP) = -692.554215760 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.004196616 0.005269832 -0.002505382 2 6 0.002002410 0.000020872 0.001676482 3 6 -0.002796843 0.000386608 0.001871700 4 6 0.001638283 -0.000429721 0.001180126 5 6 -0.001334179 -0.000490255 -0.000990836 6 6 -0.001649390 -0.001067739 -0.000546338 7 6 0.000559135 0.001957735 -0.000026488 8 6 0.000596829 0.001623267 -0.000745699 9 1 0.000187722 0.000279946 -0.000064319 10 1 -0.000064510 0.000208834 -0.000164446 11 1 -0.000115216 0.000013051 -0.000233903 12 1 -0.000098140 -0.000216642 0.000029894 13 1 -0.000057913 -0.000085363 -0.000010420 14 8 -0.000265143 -0.002572838 0.005566326 15 1 0.001166432 0.000236314 -0.005727999 16 1 0.001778867 -0.001272043 -0.000127795 17 6 -0.003872677 -0.002333340 -0.000365365 18 6 0.001814212 0.000164587 0.000911589 19 6 0.000198436 0.000436594 0.001059420 20 6 -0.001453850 0.000166234 0.000911293 21 6 -0.001229773 -0.000103116 -0.000273509 22 6 0.000746747 0.001649206 -0.000790630 23 1 -0.000176439 -0.000078274 -0.000779630 24 1 -0.000264886 -0.000119592 -0.000052080 25 1 -0.000248741 0.000078951 0.000099558 26 1 0.000065485 0.000055490 0.000268536 27 1 -0.000406512 -0.000199522 0.000098400 28 8 0.006642880 0.001700203 0.002122819 29 1 0.001754257 -0.004746001 -0.002537108 30 1 -0.000920867 -0.000533278 0.000145804 ------------------------------------------------------------------- Cartesian Forces: Max 0.006642880 RMS 0.001784098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005845619 RMS 0.001319850 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -6.14D-03 DEPred=-7.06D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-01 DXNew= 4.2426D-01 2.5676D+00 Trust test= 8.69D-01 RLast= 8.56D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00237 0.00304 0.00369 0.00507 Eigenvalues --- 0.01130 0.01189 0.01761 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01773 0.03431 0.04026 Eigenvalues --- 0.05190 0.05918 0.08373 0.09022 0.15822 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16020 Eigenvalues --- 0.16641 0.19414 0.20480 0.21966 0.21996 Eigenvalues --- 0.21999 0.22003 0.23153 0.23435 0.23739 Eigenvalues --- 0.24839 0.25416 0.27598 0.28425 0.30584 Eigenvalues --- 0.32082 0.34560 0.34722 0.34790 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34863 0.37120 0.38156 Eigenvalues --- 0.38228 0.38427 0.38531 0.39817 0.41154 Eigenvalues --- 0.41599 0.41715 0.41782 0.41789 0.41790 Eigenvalues --- 0.41790 0.42167 0.48099 0.88340 RFO step: Lambda=-5.19831077D-03 EMin= 1.24675976D-03 Quartic linear search produced a step of 0.17495. Iteration 1 RMS(Cart)= 0.13635776 RMS(Int)= 0.01078958 Iteration 2 RMS(Cart)= 0.04068800 RMS(Int)= 0.00029570 Iteration 3 RMS(Cart)= 0.00066497 RMS(Int)= 0.00008637 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99269 0.00162 -0.00515 -0.00099 -0.00614 2.98655 R2 2.90463 -0.00459 -0.00383 -0.01992 -0.02375 2.88087 R3 2.72964 -0.00552 -0.00521 -0.02718 -0.03238 2.69726 R4 2.06724 0.00091 0.00116 0.00577 0.00693 2.07417 R5 2.86918 -0.00237 -0.00303 -0.01619 -0.01922 2.84995 R6 2.72619 -0.00235 -0.00686 -0.02244 -0.02930 2.69688 R7 2.06451 0.00020 0.00071 0.00253 0.00324 2.06775 R8 2.64063 -0.00049 -0.00039 -0.00038 -0.00077 2.63986 R9 2.64206 -0.00234 -0.00156 -0.00578 -0.00734 2.63472 R10 2.63282 -0.00243 -0.00165 -0.00790 -0.00955 2.62327 R11 2.04705 -0.00005 0.00027 0.00108 0.00134 2.04839 R12 2.63436 -0.00115 -0.00039 -0.00160 -0.00200 2.63236 R13 2.04829 -0.00023 -0.00016 -0.00069 -0.00085 2.04744 R14 2.63491 -0.00234 -0.00099 -0.00548 -0.00648 2.62843 R15 2.04792 -0.00023 -0.00023 -0.00090 -0.00113 2.04678 R16 2.63142 -0.00089 -0.00064 -0.00200 -0.00265 2.62877 R17 2.04820 -0.00027 -0.00016 -0.00082 -0.00098 2.04722 R18 2.05043 -0.00032 0.00003 -0.00046 -0.00043 2.05000 R19 1.83390 -0.00585 -0.00461 -0.01987 -0.02447 1.80943 R20 2.65689 -0.00203 -0.00049 -0.00346 -0.00395 2.65295 R21 2.63671 -0.00117 -0.00167 -0.00624 -0.00790 2.62881 R22 2.62494 -0.00178 -0.00131 -0.00582 -0.00713 2.61781 R23 2.04750 0.00033 -0.00032 0.00041 0.00009 2.04759 R24 2.63616 -0.00167 0.00009 -0.00307 -0.00298 2.63318 R25 2.04875 -0.00028 -0.00015 -0.00078 -0.00093 2.04781 R26 2.62476 -0.00136 -0.00095 -0.00474 -0.00570 2.61907 R27 2.04831 -0.00027 -0.00028 -0.00111 -0.00139 2.04692 R28 2.64174 -0.00181 -0.00092 -0.00438 -0.00530 2.63644 R29 2.04879 -0.00026 -0.00014 -0.00076 -0.00090 2.04790 R30 2.03601 -0.00080 0.00198 0.00065 0.00263 2.03864 R31 1.83997 -0.00494 -0.00472 -0.01911 -0.02383 1.81614 A1 2.14813 0.00145 -0.00155 0.00634 0.00466 2.15279 A2 1.93284 0.00219 -0.00247 -0.00541 -0.00805 1.92478 A3 1.81206 -0.00081 -0.00311 -0.00776 -0.01098 1.80108 A4 1.87274 -0.00403 0.01243 -0.00018 0.01226 1.88500 A5 1.82554 -0.00034 -0.00173 -0.01355 -0.01533 1.81021 A6 1.84737 0.00180 -0.00506 0.02379 0.01871 1.86609 A7 2.10652 0.00230 0.00046 0.01930 0.01991 2.12643 A8 1.83626 0.00025 -0.00773 -0.02103 -0.02889 1.80737 A9 1.83487 -0.00104 -0.00390 -0.01575 -0.01986 1.81502 A10 1.92744 -0.00218 0.00820 0.00189 0.01020 1.93763 A11 1.86907 0.00005 0.00320 0.00775 0.01096 1.88002 A12 1.87753 0.00058 -0.00063 0.00668 0.00531 1.88285 A13 2.12210 -0.00120 0.00004 -0.00481 -0.00482 2.11728 A14 2.08375 0.00135 0.00050 0.00647 0.00691 2.09066 A15 2.07578 -0.00014 -0.00079 -0.00165 -0.00249 2.07329 A16 2.10167 0.00019 0.00047 0.00164 0.00211 2.10378 A17 2.08941 -0.00018 -0.00036 -0.00164 -0.00200 2.08741 A18 2.09204 -0.00000 -0.00011 0.00002 -0.00009 2.09195 A19 2.09923 -0.00017 0.00009 -0.00049 -0.00040 2.09883 A20 2.08876 0.00015 -0.00053 -0.00074 -0.00127 2.08749 A21 2.09519 0.00003 0.00044 0.00122 0.00166 2.09685 A22 2.08802 0.00012 -0.00037 -0.00007 -0.00045 2.08757 A23 2.09786 -0.00010 0.00015 -0.00025 -0.00010 2.09776 A24 2.09721 -0.00003 0.00021 0.00035 0.00056 2.09777 A25 2.09407 0.00014 -0.00013 0.00006 -0.00008 2.09399 A26 2.09657 -0.00005 0.00036 0.00097 0.00132 2.09789 A27 2.09250 -0.00009 -0.00024 -0.00106 -0.00130 2.09120 A28 2.10696 -0.00013 0.00063 0.00052 0.00114 2.10810 A29 2.08723 0.00001 -0.00022 -0.00031 -0.00053 2.08670 A30 2.08896 0.00012 -0.00041 -0.00023 -0.00064 2.08832 A31 1.89761 -0.00016 0.00347 0.01212 0.01559 1.91320 A32 1.99068 -0.00065 0.00387 0.00166 0.00547 1.99616 A33 2.23989 0.00035 -0.00373 0.00032 -0.00347 2.23642 A34 2.05257 0.00031 -0.00014 -0.00182 -0.00200 2.05057 A35 2.12357 0.00004 0.00010 0.00215 0.00225 2.12583 A36 2.07932 -0.00023 -0.00019 -0.00271 -0.00291 2.07640 A37 2.08025 0.00019 0.00009 0.00059 0.00067 2.08092 A38 2.09453 -0.00021 0.00006 -0.00095 -0.00090 2.09363 A39 2.08975 0.00012 -0.00022 0.00025 0.00003 2.08978 A40 2.09889 0.00008 0.00016 0.00067 0.00082 2.09972 A41 2.07767 0.00029 -0.00054 -0.00087 -0.00142 2.07625 A42 2.10287 -0.00021 0.00029 0.00007 0.00037 2.10324 A43 2.10262 -0.00007 0.00024 0.00081 0.00106 2.10368 A44 2.10869 -0.00012 0.00025 0.00071 0.00096 2.10965 A45 2.09559 0.00009 0.00053 0.00138 0.00191 2.09750 A46 2.07890 0.00003 -0.00078 -0.00209 -0.00287 2.07603 A47 2.10915 -0.00031 0.00024 0.00091 0.00114 2.11030 A48 2.11370 0.00012 0.00002 0.00054 0.00055 2.11426 A49 2.06028 0.00019 -0.00027 -0.00140 -0.00167 2.05861 A50 1.88248 -0.00454 0.00666 -0.00316 0.00349 1.88597 D1 0.28650 0.00156 0.01921 0.23705 0.25620 0.54270 D2 2.47867 0.00051 0.02384 0.23488 0.25843 2.73709 D3 -1.82475 0.00083 0.01793 0.22714 0.24526 -1.57950 D4 -1.96095 0.00390 0.00432 0.23709 0.24148 -1.71947 D5 0.23121 0.00284 0.00895 0.23493 0.24371 0.47492 D6 2.21097 0.00317 0.00304 0.22718 0.23054 2.44151 D7 2.34657 0.00131 0.01304 0.21602 0.22903 2.57560 D8 -1.74445 0.00025 0.01767 0.21385 0.23126 -1.51319 D9 0.23531 0.00058 0.01176 0.20611 0.21809 0.45340 D10 2.87646 -0.00052 -0.03560 -0.08237 -0.11802 2.75844 D11 -0.25524 -0.00092 -0.03426 -0.10249 -0.13681 -0.39206 D12 -1.13412 -0.00027 -0.02740 -0.08477 -0.11204 -1.24616 D13 2.01736 -0.00068 -0.02606 -0.10489 -0.13084 1.88653 D14 0.82285 -0.00005 -0.02875 -0.06410 -0.09290 0.72995 D15 -2.30885 -0.00045 -0.02742 -0.08421 -0.11169 -2.42054 D16 -0.16240 -0.00096 -0.04295 -0.13503 -0.17792 -0.34033 D17 -2.55041 -0.00126 -0.04932 -0.13892 -0.18828 -2.73869 D18 1.79073 0.00004 -0.05061 -0.13411 -0.18474 1.60600 D19 1.37610 0.00021 -0.03064 0.02031 -0.01033 1.36577 D20 -1.82611 0.00038 -0.03797 0.02034 -0.01765 -1.84376 D21 -0.77319 0.00002 -0.02779 0.03252 0.00473 -0.76847 D22 2.30779 0.00019 -0.03512 0.03254 -0.00260 2.30519 D23 -2.81261 0.00045 -0.03285 0.01911 -0.01371 -2.82631 D24 0.26837 0.00063 -0.04017 0.01913 -0.02103 0.24734 D25 3.08202 -0.00066 0.00569 0.01412 0.01986 3.10188 D26 -0.90178 0.00093 0.00644 0.02443 0.03075 -0.87103 D27 1.13238 0.00015 0.01410 0.03856 0.05273 1.18510 D28 3.11538 0.00006 -0.00356 -0.00247 -0.00599 3.10939 D29 -0.03812 0.00013 -0.00439 -0.00019 -0.00455 -0.04267 D30 0.03413 -0.00017 0.00372 -0.00276 0.00094 0.03507 D31 -3.11937 -0.00010 0.00289 -0.00049 0.00238 -3.11699 D32 -3.12124 0.00001 0.00238 -0.00125 0.00115 -3.12009 D33 0.02846 0.00002 0.00326 0.00140 0.00468 0.03314 D34 -0.03864 0.00014 -0.00474 -0.00135 -0.00608 -0.04473 D35 3.11106 0.00015 -0.00386 0.00130 -0.00255 3.10850 D36 -0.00835 0.00007 -0.00048 0.00378 0.00331 -0.00504 D37 3.13068 0.00007 -0.00093 0.00224 0.00131 3.13199 D38 -3.13802 0.00000 0.00035 0.00152 0.00187 -3.13614 D39 0.00102 0.00000 -0.00010 -0.00003 -0.00013 0.00089 D40 -0.01354 0.00007 -0.00181 -0.00067 -0.00247 -0.01600 D41 -3.14031 -0.00007 -0.00003 -0.00350 -0.00353 3.13934 D42 3.13063 0.00007 -0.00135 0.00089 -0.00045 3.13017 D43 0.00385 -0.00007 0.00042 -0.00195 -0.00151 0.00233 D44 0.00913 -0.00010 0.00079 -0.00344 -0.00264 0.00649 D45 -3.12178 -0.00011 0.00262 -0.00016 0.00247 -3.11931 D46 3.13591 0.00004 -0.00098 -0.00060 -0.00158 3.13433 D47 0.00500 0.00003 0.00084 0.00267 0.00352 0.00852 D48 0.01722 0.00000 0.00252 0.00451 0.00704 0.02426 D49 -3.13249 -0.00001 0.00163 0.00186 0.00351 -3.12898 D50 -3.13503 0.00001 0.00070 0.00126 0.00197 -3.13306 D51 -0.00155 -0.00000 -0.00018 -0.00140 -0.00157 -0.00312 D52 3.12993 -0.00018 -0.00160 -0.01363 -0.01525 3.11468 D53 -0.00141 -0.00030 -0.00047 -0.01652 -0.01701 -0.01842 D54 -0.02042 0.00018 -0.00279 0.00419 0.00139 -0.01902 D55 3.13143 0.00006 -0.00166 0.00129 -0.00036 3.13107 D56 -3.13274 0.00008 0.00127 0.00967 0.01091 -3.12183 D57 -0.00204 0.00025 -0.00024 0.01420 0.01394 0.01191 D58 0.01905 -0.00034 0.00264 -0.01107 -0.00842 0.01063 D59 -3.13344 -0.00016 0.00114 -0.00654 -0.00539 -3.13883 D60 0.00998 0.00006 0.00129 0.00413 0.00542 0.01540 D61 -3.13664 -0.00005 0.00050 -0.00187 -0.00136 -3.13801 D62 3.14131 0.00017 0.00016 0.00701 0.00716 -3.13471 D63 -0.00530 0.00006 -0.00064 0.00101 0.00037 -0.00493 D64 0.00228 -0.00015 0.00040 -0.00559 -0.00518 -0.00290 D65 3.13781 -0.00008 -0.00052 -0.00428 -0.00479 3.13302 D66 -3.13426 -0.00004 0.00121 0.00044 0.00165 -3.13261 D67 0.00127 0.00003 0.00028 0.00175 0.00204 0.00331 D68 -0.00349 -0.00001 -0.00053 -0.00126 -0.00178 -0.00527 D69 3.13808 0.00004 -0.00061 0.00097 0.00036 3.13845 D70 -3.13902 -0.00008 0.00039 -0.00257 -0.00217 -3.14119 D71 0.00256 -0.00003 0.00031 -0.00034 -0.00002 0.00254 D72 -0.00753 0.00027 -0.00105 0.00981 0.00876 0.00123 D73 -3.13856 0.00010 0.00042 0.00541 0.00581 -3.13275 D74 3.13407 0.00021 -0.00096 0.00760 0.00664 3.14071 D75 0.00305 0.00005 0.00050 0.00319 0.00369 0.00674 Item Value Threshold Converged? Maximum Force 0.005846 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.525148 0.001800 NO RMS Displacement 0.172982 0.001200 NO Predicted change in Energy=-4.221133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490226 0.193406 -0.054053 2 6 0 0.346242 -0.018395 1.505472 3 6 0 1.536360 0.042521 2.429790 4 6 0 2.086575 1.264103 2.825364 5 6 0 3.158230 1.302552 3.706897 6 6 0 3.693921 0.120236 4.212437 7 6 0 3.136506 -1.099609 3.843811 8 6 0 2.055432 -1.133774 2.969037 9 1 0 1.617305 -2.087385 2.694272 10 1 0 3.532315 -2.023789 4.247363 11 1 0 4.531414 0.151300 4.898566 12 1 0 3.578948 2.258028 3.996623 13 1 0 1.677978 2.187811 2.431937 14 8 0 -0.644325 0.937185 1.882755 15 1 0 -0.826760 0.858392 2.819415 16 1 0 -0.096123 -1.014961 1.597407 17 6 0 1.735660 -0.197780 -0.841416 18 6 0 1.516171 -0.390312 -2.214600 19 6 0 2.547193 -0.718241 -3.079741 20 6 0 3.840981 -0.883404 -2.589390 21 6 0 4.071944 -0.711053 -1.233732 22 6 0 3.032123 -0.371269 -0.367857 23 1 0 3.266507 -0.240641 0.677044 24 1 0 5.069943 -0.837550 -0.830742 25 1 0 4.652349 -1.147578 -3.256612 26 1 0 2.340471 -0.855923 -4.134550 27 1 0 0.513481 -0.271034 -2.607584 28 8 0 0.149742 1.534428 -0.404758 29 1 0 -0.371660 1.906504 0.311718 30 1 0 -0.293509 -0.453875 -0.468207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580414 0.000000 3 C 2.699377 1.508130 0.000000 4 C 3.462046 2.532918 1.396954 0.000000 5 C 4.742699 3.807683 2.418501 1.388173 0.000000 6 C 5.335911 4.307416 2.799811 2.411632 1.392985 7 C 4.885492 3.797687 2.421649 2.779699 2.406158 8 C 3.653813 2.511459 1.394235 2.402380 2.774218 9 H 3.745077 2.703621 2.147790 3.386720 3.858955 10 H 5.715981 4.657321 3.399565 3.862963 3.390662 11 H 6.392292 5.390505 3.882916 3.393190 2.151996 12 H 5.496439 4.673149 3.396411 2.141708 1.083457 13 H 3.401257 2.738467 2.149961 1.083961 2.144843 14 O 2.364664 1.427129 2.419722 2.907438 4.233250 15 H 3.230089 1.967520 2.530176 2.941455 4.106708 16 H 2.128679 1.094204 2.115686 3.386175 4.517923 17 C 1.524491 2.733229 3.286069 3.963018 4.996184 18 C 2.461962 3.917396 4.664559 5.335137 6.373874 19 C 3.770544 5.134019 5.652917 6.245968 7.107421 20 C 4.337628 5.452461 5.600070 6.083526 6.699835 21 C 3.877936 4.675881 4.518678 4.931449 5.412883 22 C 2.622703 3.293605 3.199274 3.710143 4.406949 23 H 2.903556 3.043622 2.479054 2.876069 3.401938 24 H 4.758143 5.333129 4.887924 5.165708 5.368878 25 H 5.420137 6.518822 6.592487 7.027789 7.531665 26 H 4.601625 6.040550 6.674156 7.280067 8.174108 27 H 2.595528 4.124199 5.149731 5.860733 7.024496 28 O 1.427328 2.469585 3.490438 3.775988 5.100046 29 H 1.952266 2.376061 3.406054 3.574075 4.934787 30 H 1.097605 2.119984 3.463122 4.411786 5.694825 6 7 8 9 10 6 C 0.000000 7 C 1.390906 0.000000 8 C 2.408990 1.391086 0.000000 9 H 3.389802 2.145953 1.084816 0.000000 10 H 2.150391 1.083341 2.146492 2.466455 0.000000 11 H 1.083112 2.150128 3.391900 4.285167 2.480580 12 H 2.151731 3.390108 3.857636 4.942346 4.289406 13 H 3.392503 3.863654 3.385835 4.283667 4.946909 14 O 4.991513 4.721118 3.571773 3.862842 5.639420 15 H 4.787687 4.537690 3.506871 3.829715 5.417337 16 H 4.742519 3.937434 2.554344 2.299792 4.604950 17 C 5.429305 4.972626 3.936736 4.010698 5.697187 18 C 6.805149 6.311334 5.264374 5.194931 6.963479 19 C 7.429259 6.959045 6.082944 6.006536 7.507421 20 C 6.877047 6.475269 5.843542 5.857593 6.938079 21 C 5.522201 5.177592 4.680628 4.832055 5.661879 22 C 4.653885 4.275456 3.559522 3.784626 4.927603 23 H 3.579375 3.283770 2.741829 3.193672 3.999681 24 H 5.314550 5.065402 4.859357 5.090041 5.436783 25 H 7.636270 7.260584 6.745581 6.745943 7.637529 26 H 8.512162 8.021677 7.114731 6.976552 8.546395 27 H 7.535315 7.013365 5.849840 5.712025 7.692581 28 O 5.989961 5.823165 4.704620 4.987510 6.763500 29 H 5.910610 5.815465 4.711201 5.058033 6.795405 30 H 6.175567 5.547565 4.218344 4.039905 6.272014 11 12 13 14 15 11 H 0.000000 12 H 2.481732 0.000000 13 H 4.286459 2.463100 0.000000 14 O 6.041605 4.903987 2.694208 0.000000 15 H 5.790758 4.770227 2.862029 0.957508 0.000000 16 H 5.802750 5.474928 3.755213 2.047638 2.352994 17 C 6.394176 5.730212 4.050829 3.791251 4.591642 18 C 7.744815 7.060315 5.316315 4.818538 5.691212 19 C 8.267201 7.745814 6.291206 6.128017 6.976344 20 C 7.590572 7.301563 6.270938 6.590341 7.353695 21 C 6.209657 6.034493 5.250868 5.888325 6.548928 22 C 5.500560 5.124540 4.027586 4.504839 5.153809 23 H 4.424348 4.166603 3.391232 4.258594 4.748944 24 H 5.838904 5.925295 5.594936 6.570054 7.139396 25 H 8.258851 8.084538 7.234036 7.669034 8.423933 26 H 9.349433 8.794686 7.267872 6.952137 7.831210 27 H 8.524343 7.707710 5.727019 4.792020 5.702996 28 O 7.016932 5.626296 3.287743 2.493985 3.435968 29 H 6.939744 5.413815 2.962343 1.866034 2.755758 30 H 7.242124 6.502696 4.390456 2.754114 3.579784 16 17 18 19 20 16 H 0.000000 17 C 3.157700 0.000000 18 C 4.185819 1.403880 0.000000 19 C 5.380602 2.437122 1.385284 0.000000 20 C 5.748684 2.820970 2.405899 1.393417 0.000000 21 C 5.047820 2.423960 2.756256 2.394298 1.385950 22 C 3.750003 1.391104 2.389337 2.776664 2.419038 23 H 3.571264 2.156629 3.383442 3.854730 3.378277 24 H 5.711009 3.395123 3.839841 3.381789 2.145995 25 H 6.791691 3.904146 3.390405 2.155758 1.083185 26 H 6.230379 3.412284 2.140671 1.083657 2.154021 27 H 4.313582 2.149055 1.083537 2.135161 3.383428 28 O 3.250923 2.388797 2.974438 4.240026 4.923797 29 H 3.203728 3.193514 3.901481 5.187580 5.826350 30 H 2.149544 2.079038 2.515725 3.867763 4.666683 21 22 23 24 25 21 C 0.000000 22 C 1.395142 0.000000 23 H 2.126283 1.078803 0.000000 24 H 1.083700 2.141119 2.425304 0.000000 25 H 2.149294 3.401866 4.268106 2.480997 0.000000 26 H 3.381379 3.860213 4.938375 4.285499 2.490104 27 H 3.839758 3.371940 4.285890 4.923358 4.280163 28 O 4.594893 3.455599 3.746384 5.478697 5.966547 29 H 5.383831 4.151603 4.240278 6.200491 6.877576 30 H 4.439521 3.328171 3.745769 5.389366 5.719960 26 27 28 29 30 26 H 0.000000 27 H 2.451859 0.000000 28 O 4.942107 2.871314 0.000000 29 H 5.895418 3.747995 0.961061 0.000000 30 H 4.532281 2.293818 2.038099 2.487123 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.794479 1.498745 0.263811 2 6 0 0.730578 1.466873 0.677202 3 6 0 1.631457 0.315669 0.306255 4 6 0 2.160688 0.193472 -0.980782 5 6 0 3.018763 -0.851733 -1.294277 6 6 0 3.366851 -1.789011 -0.324355 7 6 0 2.864719 -1.661101 0.966428 8 6 0 2.014060 -0.606007 1.279918 9 1 0 1.634873 -0.504604 2.291234 10 1 0 3.145592 -2.372753 1.733428 11 1 0 4.034790 -2.605317 -0.570594 12 1 0 3.413372 -0.937079 -2.299702 13 1 0 1.890063 0.916342 -1.741829 14 8 0 1.240366 2.699704 0.170308 15 1 0 2.164098 2.787103 0.406744 16 1 0 0.710222 1.535349 1.769072 17 6 0 -1.648140 0.244750 0.112704 18 6 0 -3.029854 0.467919 0.221977 19 6 0 -3.948767 -0.558665 0.077975 20 6 0 -3.507989 -1.858110 -0.164451 21 6 0 -2.146338 -2.097877 -0.260761 22 6 0 -1.225088 -1.059032 -0.124678 23 1 0 -0.176965 -1.297453 -0.216390 24 1 0 -1.781664 -3.101429 -0.445972 25 1 0 -4.218367 -2.668898 -0.270632 26 1 0 -5.008130 -0.347998 0.165614 27 1 0 -3.385376 1.472795 0.416607 28 8 0 -0.973626 2.297858 -0.905201 29 1 0 -0.207130 2.870644 -0.994862 30 1 0 -1.268054 2.037442 1.094635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8112857 0.3874424 0.2960032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1044.0024988028 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.36D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 8.79D-07 NBFU= 515 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999692 -0.019354 0.009964 0.011956 Ang= -2.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1800 756. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1424 253. Error on total polarization charges = 0.01586 SCF Done: E(RB3LYP) = -692.558645517 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.007085866 -0.000210003 0.002172291 2 6 0.001329880 -0.009540612 -0.006245922 3 6 0.000340037 0.003077388 0.001481517 4 6 0.000074015 0.001061742 -0.002622759 5 6 0.001499350 0.000414037 0.000510595 6 6 -0.000051494 0.000144414 0.000379434 7 6 -0.000111063 -0.000013013 0.000708491 8 6 0.000749117 -0.001278897 -0.000780319 9 1 0.000041402 0.000087005 -0.000108932 10 1 0.000171012 -0.000082158 0.000014444 11 1 0.000203698 0.000040987 0.000117298 12 1 0.000264737 -0.000032396 0.000280146 13 1 0.000137995 -0.000439900 0.000303952 14 8 -0.004863989 0.003758536 -0.004028730 15 1 -0.000625394 -0.000902449 0.006860550 16 1 0.003038202 -0.001620448 0.001281363 17 6 -0.002392721 -0.001953521 -0.001786271 18 6 -0.001158967 0.000518100 0.001020991 19 6 0.001172263 -0.000722791 -0.001249498 20 6 -0.001030708 0.000005093 -0.000746107 21 6 0.001298917 -0.000070226 0.001588512 22 6 0.001802498 0.002184595 0.003176711 23 1 -0.001012427 0.000500435 0.000684751 24 1 0.000190340 -0.000150651 -0.000203446 25 1 0.000151807 -0.000004509 -0.000160083 26 1 0.000126643 0.000111847 -0.000109715 27 1 -0.000575578 -0.000062042 -0.000093154 28 8 0.013542328 0.004215968 -0.009659496 29 1 -0.005064193 -0.000123479 0.005650061 30 1 -0.002161842 0.001086950 0.001563326 ------------------------------------------------------------------- Cartesian Forces: Max 0.013542328 RMS 0.002856803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009696862 RMS 0.002110177 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.43D-03 DEPred=-4.22D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 7.1352D-01 2.5386D+00 Trust test= 1.05D+00 RLast= 8.46D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00240 0.00360 0.00369 0.00848 Eigenvalues --- 0.01122 0.01188 0.01761 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01791 0.03417 0.03912 Eigenvalues --- 0.05007 0.05444 0.08835 0.08971 0.15806 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16684 0.19642 0.20281 0.21969 0.21996 Eigenvalues --- 0.21997 0.22009 0.22896 0.23412 0.23668 Eigenvalues --- 0.24981 0.26048 0.28140 0.28938 0.31702 Eigenvalues --- 0.32080 0.34686 0.34725 0.34767 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34837 0.34859 0.35569 0.38136 Eigenvalues --- 0.38227 0.38408 0.38508 0.39864 0.41484 Eigenvalues --- 0.41657 0.41758 0.41785 0.41789 0.41789 Eigenvalues --- 0.41792 0.42716 0.56755 1.28472 RFO step: Lambda=-5.37631580D-03 EMin= 3.36163283D-04 Quartic linear search produced a step of 0.95830. Iteration 1 RMS(Cart)= 0.11780837 RMS(Int)= 0.03647314 Iteration 2 RMS(Cart)= 0.11213318 RMS(Int)= 0.00258762 Iteration 3 RMS(Cart)= 0.00535114 RMS(Int)= 0.00013284 Iteration 4 RMS(Cart)= 0.00000964 RMS(Int)= 0.00013268 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98655 -0.00131 -0.00589 -0.00203 -0.00792 2.97863 R2 2.88087 -0.00236 -0.02276 -0.00976 -0.03252 2.84835 R3 2.69726 0.00281 -0.03103 -0.00312 -0.03416 2.66310 R4 2.07417 0.00031 0.00664 0.00274 0.00938 2.08356 R5 2.84995 0.00291 -0.01842 0.00225 -0.01618 2.83378 R6 2.69688 0.00647 -0.02808 0.00823 -0.01985 2.67703 R7 2.06775 0.00036 0.00311 0.00161 0.00472 2.07246 R8 2.63986 0.00114 -0.00074 0.00209 0.00135 2.64121 R9 2.63472 0.00124 -0.00703 0.00071 -0.00633 2.62840 R10 2.62327 0.00196 -0.00916 0.00118 -0.00797 2.61529 R11 2.04839 -0.00054 0.00129 -0.00086 0.00043 2.04882 R12 2.63236 0.00018 -0.00192 -0.00007 -0.00199 2.63037 R13 2.04744 0.00015 -0.00081 0.00011 -0.00070 2.04674 R14 2.62843 0.00045 -0.00621 -0.00110 -0.00731 2.62113 R15 2.04678 0.00023 -0.00109 0.00025 -0.00083 2.04595 R16 2.62877 0.00085 -0.00254 0.00100 -0.00154 2.62723 R17 2.04722 0.00014 -0.00094 0.00003 -0.00091 2.04631 R18 2.05000 -0.00007 -0.00041 -0.00039 -0.00080 2.04921 R19 1.80943 0.00690 -0.02345 0.00661 -0.01684 1.79258 R20 2.65295 -0.00046 -0.00378 -0.00204 -0.00578 2.64717 R21 2.62881 0.00169 -0.00757 0.00239 -0.00515 2.62365 R22 2.61781 0.00177 -0.00683 0.00153 -0.00529 2.61252 R23 2.04759 0.00056 0.00008 0.00169 0.00177 2.04936 R24 2.63318 0.00079 -0.00286 -0.00071 -0.00360 2.62958 R25 2.04781 0.00007 -0.00089 -0.00012 -0.00101 2.04680 R26 2.61907 0.00200 -0.00546 0.00183 -0.00366 2.61540 R27 2.04692 0.00021 -0.00133 0.00017 -0.00116 2.04576 R28 2.63644 0.00039 -0.00508 -0.00048 -0.00558 2.63086 R29 2.04790 0.00012 -0.00086 0.00002 -0.00084 2.04706 R30 2.03864 0.00050 0.00252 -0.00247 0.00005 2.03870 R31 1.81614 0.00691 -0.02284 0.00741 -0.01542 1.80072 A1 2.15279 -0.00970 0.00447 -0.01770 -0.01362 2.13916 A2 1.92478 0.00861 -0.00772 0.00622 -0.00209 1.92269 A3 1.80108 0.00033 -0.01052 0.00535 -0.00530 1.79578 A4 1.88500 -0.00291 0.01175 -0.03413 -0.02268 1.86233 A5 1.81021 0.00441 -0.01469 0.01942 0.00481 1.81502 A6 1.86609 0.00027 0.01793 0.03431 0.05236 1.91845 A7 2.12643 -0.00700 0.01908 -0.00033 0.01876 2.14519 A8 1.80737 0.00419 -0.02769 -0.00505 -0.03281 1.77456 A9 1.81502 0.00268 -0.01903 0.01365 -0.00566 1.80936 A10 1.93763 0.00052 0.00977 -0.00681 0.00322 1.94085 A11 1.88002 0.00103 0.01050 -0.00318 0.00728 1.88730 A12 1.88285 -0.00094 0.00509 0.00351 0.00795 1.89080 A13 2.11728 0.00007 -0.00462 -0.00246 -0.00709 2.11019 A14 2.09066 0.00029 0.00662 0.00404 0.01065 2.10131 A15 2.07329 -0.00031 -0.00238 -0.00068 -0.00309 2.07020 A16 2.10378 -0.00001 0.00202 0.00057 0.00258 2.10636 A17 2.08741 0.00003 -0.00192 -0.00064 -0.00256 2.08485 A18 2.09195 -0.00002 -0.00009 0.00009 0.00001 2.09196 A19 2.09883 -0.00009 -0.00038 -0.00054 -0.00093 2.09790 A20 2.08749 0.00041 -0.00121 0.00190 0.00069 2.08818 A21 2.09685 -0.00031 0.00159 -0.00134 0.00025 2.09711 A22 2.08757 0.00014 -0.00043 0.00048 0.00004 2.08761 A23 2.09776 -0.00010 -0.00009 -0.00051 -0.00061 2.09715 A24 2.09777 -0.00003 0.00054 0.00010 0.00064 2.09840 A25 2.09399 0.00031 -0.00008 0.00086 0.00077 2.09475 A26 2.09789 -0.00023 0.00127 -0.00042 0.00085 2.09873 A27 2.09120 -0.00007 -0.00124 -0.00033 -0.00158 2.08963 A28 2.10810 -0.00000 0.00110 -0.00007 0.00101 2.10911 A29 2.08670 -0.00008 -0.00051 -0.00032 -0.00083 2.08587 A30 2.08832 0.00008 -0.00062 0.00047 -0.00015 2.08818 A31 1.91320 -0.00130 0.01494 -0.00415 0.01080 1.92400 A32 1.99616 0.00458 0.00524 0.00557 0.01044 2.00660 A33 2.23642 -0.00684 -0.00332 -0.00906 -0.01272 2.22371 A34 2.05057 0.00225 -0.00191 0.00330 0.00114 2.05171 A35 2.12583 -0.00152 0.00216 -0.00184 0.00036 2.12619 A36 2.07640 0.00067 -0.00279 -0.00025 -0.00308 2.07333 A37 2.08092 0.00086 0.00064 0.00214 0.00275 2.08367 A38 2.09363 -0.00009 -0.00086 -0.00087 -0.00175 2.09189 A39 2.08978 0.00017 0.00003 0.00117 0.00118 2.09096 A40 2.09972 -0.00007 0.00079 -0.00028 0.00050 2.10022 A41 2.07625 0.00115 -0.00136 0.00308 0.00165 2.07790 A42 2.10324 -0.00060 0.00035 -0.00197 -0.00159 2.10165 A43 2.10368 -0.00055 0.00101 -0.00108 -0.00004 2.10364 A44 2.10965 -0.00097 0.00092 -0.00230 -0.00142 2.10823 A45 2.09750 0.00020 0.00183 -0.00005 0.00179 2.09930 A46 2.07603 0.00078 -0.00275 0.00234 -0.00039 2.07564 A47 2.11030 -0.00081 0.00109 -0.00117 -0.00007 2.11023 A48 2.11426 -0.00082 0.00053 -0.00254 -0.00202 2.11224 A49 2.05861 0.00164 -0.00160 0.00372 0.00211 2.06071 A50 1.88597 -0.00466 0.00335 -0.02924 -0.02589 1.86008 D1 0.54270 -0.00012 0.24552 0.09430 0.33983 0.88253 D2 2.73709 -0.00067 0.24765 0.07983 0.32716 3.06426 D3 -1.57950 0.00084 0.23503 0.08679 0.32206 -1.25744 D4 -1.71947 0.00442 0.23141 0.15899 0.39044 -1.32903 D5 0.47492 0.00387 0.23355 0.14452 0.37778 0.85270 D6 2.44151 0.00537 0.22093 0.15148 0.37267 2.81419 D7 2.57560 0.00033 0.21948 0.11434 0.33387 2.90948 D8 -1.51319 -0.00023 0.22162 0.09987 0.32121 -1.19198 D9 0.45340 0.00128 0.20899 0.10683 0.31610 0.76950 D10 2.75844 -0.00124 -0.11310 -0.04645 -0.15975 2.59869 D11 -0.39206 -0.00165 -0.13111 -0.07320 -0.20448 -0.59654 D12 -1.24616 -0.00081 -0.10737 -0.09337 -0.20052 -1.44668 D13 1.88653 -0.00121 -0.12538 -0.12012 -0.24524 1.64128 D14 0.72995 0.00034 -0.08903 -0.05963 -0.14873 0.58123 D15 -2.42054 -0.00007 -0.10704 -0.08638 -0.19345 -2.61400 D16 -0.34033 -0.00538 -0.17050 -0.10691 -0.27745 -0.61778 D17 -2.73869 0.00306 -0.18043 -0.05720 -0.23774 -2.97643 D18 1.60600 -0.00079 -0.17703 -0.07999 -0.25687 1.34913 D19 1.36577 -0.00052 -0.00990 -0.13245 -0.14243 1.22334 D20 -1.84376 0.00023 -0.01691 -0.11689 -0.13388 -1.97764 D21 -0.76847 -0.00117 0.00453 -0.11820 -0.11371 -0.88218 D22 2.30519 -0.00043 -0.00249 -0.10263 -0.10516 2.20003 D23 -2.82631 -0.00095 -0.01314 -0.11669 -0.12970 -2.95602 D24 0.24734 -0.00020 -0.02015 -0.10112 -0.12115 0.12620 D25 3.10188 0.00345 0.01903 0.01953 0.03842 3.14031 D26 -0.87103 -0.00197 0.02947 0.01077 0.04024 -0.83079 D27 1.18510 -0.00099 0.05053 0.00518 0.05584 1.24095 D28 3.10939 0.00034 -0.00574 0.00649 0.00072 3.11011 D29 -0.04267 0.00044 -0.00436 0.00872 0.00434 -0.03833 D30 0.03507 -0.00043 0.00090 -0.00911 -0.00821 0.02686 D31 -3.11699 -0.00033 0.00228 -0.00688 -0.00459 -3.12157 D32 -3.12009 -0.00011 0.00110 0.00254 0.00362 -3.11647 D33 0.03314 -0.00034 0.00448 -0.00430 0.00016 0.03330 D34 -0.04473 0.00064 -0.00583 0.01765 0.01181 -0.03291 D35 3.10850 0.00041 -0.00245 0.01080 0.00835 3.11686 D36 -0.00504 -0.00003 0.00317 -0.00410 -0.00093 -0.00598 D37 3.13199 0.00012 0.00125 0.00223 0.00349 3.13548 D38 -3.13614 -0.00013 0.00180 -0.00634 -0.00455 -3.14069 D39 0.00089 0.00002 -0.00012 -0.00000 -0.00013 0.00076 D40 -0.01600 0.00027 -0.00237 0.00897 0.00661 -0.00940 D41 3.13934 0.00007 -0.00338 0.00281 -0.00057 3.13877 D42 3.13017 0.00012 -0.00043 0.00259 0.00216 3.13233 D43 0.00233 -0.00007 -0.00145 -0.00357 -0.00502 -0.00268 D44 0.00649 -0.00007 -0.00253 -0.00053 -0.00306 0.00343 D45 -3.11931 -0.00026 0.00237 -0.00847 -0.00611 -3.12542 D46 3.13433 0.00013 -0.00152 0.00563 0.00412 3.13845 D47 0.00852 -0.00007 0.00338 -0.00231 0.00106 0.00959 D48 0.02426 -0.00038 0.00674 -0.01291 -0.00618 0.01808 D49 -3.12898 -0.00016 0.00336 -0.00606 -0.00272 -3.13170 D50 -3.13306 -0.00019 0.00188 -0.00500 -0.00312 -3.13618 D51 -0.00312 0.00004 -0.00150 0.00185 0.00034 -0.00278 D52 3.11468 -0.00011 -0.01462 -0.00804 -0.02302 3.09166 D53 -0.01842 -0.00026 -0.01630 -0.01527 -0.03186 -0.05028 D54 -0.01902 0.00030 0.00134 0.01575 0.01713 -0.00189 D55 3.13107 0.00015 -0.00034 0.00852 0.00830 3.13936 D56 -3.12183 0.00009 0.01046 0.00927 0.01943 -3.10239 D57 0.01191 0.00014 0.01336 0.01091 0.02403 0.03594 D58 0.01063 -0.00031 -0.00807 -0.01820 -0.02627 -0.01564 D59 -3.13883 -0.00027 -0.00517 -0.01656 -0.02166 3.12269 D60 0.01540 -0.00013 0.00520 -0.00450 0.00062 0.01602 D61 -3.13801 -0.00004 -0.00131 -0.00266 -0.00398 3.14120 D62 -3.13471 0.00003 0.00686 0.00273 0.00948 -3.12523 D63 -0.00493 0.00011 0.00036 0.00458 0.00488 -0.00005 D64 -0.00290 -0.00007 -0.00496 -0.00464 -0.00957 -0.01246 D65 3.13302 0.00004 -0.00459 0.00082 -0.00373 3.12929 D66 -3.13261 -0.00015 0.00158 -0.00650 -0.00495 -3.13756 D67 0.00331 -0.00004 0.00196 -0.00104 0.00089 0.00420 D68 -0.00527 0.00005 -0.00171 0.00209 0.00042 -0.00485 D69 3.13845 0.00009 0.00035 0.00504 0.00537 -3.13937 D70 -3.14119 -0.00006 -0.00208 -0.00337 -0.00542 3.13658 D71 0.00254 -0.00002 -0.00002 -0.00043 -0.00047 0.00207 D72 0.00123 0.00016 0.00840 0.00972 0.01807 0.01930 D73 -3.13275 0.00012 0.00557 0.00816 0.01362 -3.11913 D74 3.14071 0.00012 0.00636 0.00681 0.01319 -3.12928 D75 0.00674 0.00008 0.00354 0.00525 0.00874 0.01547 Item Value Threshold Converged? Maximum Force 0.009697 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.830483 0.001800 NO RMS Displacement 0.203438 0.001200 NO Predicted change in Energy=-6.835807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622279 0.302096 -0.053062 2 6 0 0.454021 -0.101793 1.461219 3 6 0 1.560491 0.023284 2.465604 4 6 0 1.998960 1.277938 2.898111 5 6 0 2.994999 1.387556 3.852689 6 6 0 3.568889 0.243792 4.400349 7 6 0 3.128844 -1.006599 3.991983 8 6 0 2.123102 -1.112675 3.037999 9 1 0 1.777313 -2.093205 2.729943 10 1 0 3.557599 -1.903091 4.422164 11 1 0 4.349870 0.330353 5.145167 12 1 0 3.325892 2.368356 4.171463 13 1 0 1.556363 2.172480 2.474596 14 8 0 -0.671766 0.670005 1.840374 15 1 0 -0.884080 0.514836 2.751789 16 1 0 0.151096 -1.154876 1.416440 17 6 0 1.768026 -0.188019 -0.900971 18 6 0 1.472003 -0.345649 -2.261052 19 6 0 2.433506 -0.731600 -3.176378 20 6 0 3.731702 -0.992783 -2.748846 21 6 0 4.040137 -0.845414 -1.407712 22 6 0 3.072128 -0.436446 -0.494531 23 1 0 3.365748 -0.315555 0.536512 24 1 0 5.044920 -1.041461 -1.053568 25 1 0 4.488929 -1.306582 -3.456021 26 1 0 2.168452 -0.843886 -4.220549 27 1 0 0.459006 -0.158843 -2.600200 28 8 0 0.589215 1.704454 -0.188308 29 1 0 -0.033128 2.025282 0.458050 30 1 0 -0.268877 -0.142063 -0.526585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576224 0.000000 3 C 2.702158 1.499570 0.000000 4 C 3.399550 2.520943 1.397668 0.000000 5 C 4.697117 3.793924 2.417241 1.383954 0.000000 6 C 5.340298 4.296547 2.797413 2.406419 1.391933 7 C 4.935376 3.791849 2.418723 2.773500 2.401936 8 C 3.716007 2.508775 1.390888 2.397918 2.770393 9 H 3.849245 2.706748 2.143924 3.382605 3.854739 10 H 5.788489 4.652318 3.395215 3.856299 3.386617 11 H 6.396664 5.379206 3.880075 3.387322 2.150314 12 H 5.424534 4.657757 3.394991 2.138033 1.083087 13 H 3.280230 2.722941 2.149219 1.084187 2.141242 14 O 2.322716 1.416626 2.406685 2.936182 4.243755 15 H 3.190856 1.958652 2.509871 2.985910 4.125637 16 H 2.122314 1.096701 2.115467 3.395370 4.526262 17 C 1.507282 2.704438 3.379578 4.078650 5.156082 18 C 2.452922 3.866659 4.741859 5.434214 6.534627 19 C 3.755553 5.081567 5.758817 6.412994 7.363008 20 C 4.314218 5.409408 5.739080 6.328245 7.056133 21 C 3.851442 4.652307 4.680369 5.216813 5.809500 22 C 2.596555 3.285031 3.355413 3.949787 4.715003 23 H 2.873275 3.062503 2.663674 3.159822 3.746341 24 H 4.729261 5.318221 5.065520 5.502113 5.845824 25 H 5.396199 6.473889 6.738689 7.297580 7.931421 26 H 4.590411 5.981008 6.769509 7.430086 8.416631 27 H 2.593653 4.061822 5.187370 5.887888 7.103688 28 O 1.409253 2.449846 3.288307 3.419836 4.713585 29 H 1.913155 2.401689 3.252368 3.262178 4.593454 30 H 1.102570 2.115554 3.511001 4.346037 5.671919 6 7 8 9 10 6 C 0.000000 7 C 1.387040 0.000000 8 C 2.405472 1.390271 0.000000 9 H 3.385492 2.144783 1.084393 0.000000 10 H 2.147023 1.082859 2.144400 2.463569 0.000000 11 H 1.082671 2.146667 3.388359 4.280769 2.477639 12 H 2.150631 3.385464 3.853443 4.937774 4.285067 13 H 3.388012 3.857681 3.380955 4.279029 4.940470 14 O 4.971748 4.678147 3.524704 3.797980 5.583367 15 H 4.756064 4.467259 3.431305 3.726308 5.325884 16 H 4.747767 3.939846 2.553438 2.291361 4.604179 17 C 5.615475 5.144210 4.061595 4.100409 5.871951 18 C 7.008469 6.502494 5.393719 5.296904 7.172218 19 C 7.723165 7.207255 6.233784 6.096654 7.770060 20 C 7.257177 6.767747 6.007457 5.920109 7.230654 21 C 5.928071 5.478425 4.848793 4.878272 5.944660 22 C 4.966825 4.522953 3.719772 3.849497 5.153700 23 H 3.909395 3.531847 2.904652 3.239490 4.201829 24 H 5.794459 5.397235 5.028221 5.108656 5.739178 25 H 8.060563 7.577109 6.914263 6.799837 7.955438 26 H 8.801372 8.270098 7.263665 7.072703 8.817491 27 H 7.670800 7.162653 5.955527 5.821521 7.871295 28 O 5.662841 5.592349 4.549515 4.934570 6.563699 29 H 5.629383 5.628415 4.599157 5.039954 6.636237 30 H 6.257157 5.719212 4.401127 4.312635 6.498712 11 12 13 14 15 11 H 0.000000 12 H 2.479937 0.000000 13 H 4.281245 2.459463 0.000000 14 O 6.021116 4.929466 2.761200 0.000000 15 H 5.758170 4.814030 2.963171 0.948595 0.000000 16 H 5.808529 5.484765 3.763744 2.046219 2.375433 17 C 6.594725 5.889956 4.124465 3.768788 4.568405 18 C 7.974407 7.223571 5.364183 4.738038 5.605367 19 C 8.605132 8.024765 6.413780 6.064241 6.906747 20 C 8.027967 7.704065 6.483467 6.573913 7.337257 21 C 6.664727 6.478091 5.509005 5.920185 6.587840 22 C 5.833249 5.450029 4.233173 4.548929 5.205296 23 H 4.756615 4.518610 3.635982 4.355789 4.863953 24 H 6.386648 6.471697 5.911632 6.632082 7.214974 25 H 8.756673 8.546130 7.475028 7.654507 8.409738 26 H 9.687830 9.060024 7.368724 6.862470 7.731596 27 H 8.681523 7.775680 5.691469 4.656644 5.558913 28 O 6.669080 5.190161 2.871495 2.603020 3.497137 29 H 6.637207 5.018979 2.571888 2.038493 2.875206 30 H 7.329718 6.426214 4.206626 2.534615 3.399666 16 17 18 19 20 16 H 0.000000 17 C 2.986582 0.000000 18 C 3.990438 1.400821 0.000000 19 C 5.146119 2.432247 1.382486 0.000000 20 C 5.495145 2.813949 2.400617 1.391514 0.000000 21 C 4.816248 2.418975 2.751956 2.392153 1.384012 22 C 3.563759 1.388377 2.385213 2.772591 2.413811 23 H 3.436963 2.152983 3.378393 3.850678 3.374335 24 H 5.483002 3.389643 3.835089 3.379618 2.144966 25 H 6.525388 3.896508 3.384255 2.152573 1.082571 26 H 5.995172 3.407360 2.138436 1.083123 2.152169 27 H 4.149734 2.145172 1.084473 2.135107 3.380546 28 O 3.308011 2.340713 3.046064 4.273679 4.868949 29 H 3.326538 3.160663 3.908996 5.185918 5.793690 30 H 2.231035 2.071534 2.465865 3.830383 4.654761 21 22 23 24 25 21 C 0.000000 22 C 1.392191 0.000000 23 H 2.124985 1.078832 0.000000 24 H 1.083255 2.137867 2.423822 0.000000 25 H 2.147012 3.396305 4.264269 2.480160 0.000000 26 H 3.378647 3.855626 4.933790 4.282858 2.486605 27 H 3.836392 3.367389 4.279330 4.919522 4.276683 28 O 4.460676 3.292731 3.509264 5.304906 5.912026 29 H 5.321038 4.075552 4.127715 6.121803 6.846186 30 H 4.454064 3.354102 3.790880 5.415078 5.707400 26 27 28 29 30 26 H 0.000000 27 H 2.452962 0.000000 28 O 5.024639 3.050582 0.000000 29 H 5.913406 3.790183 0.952901 0.000000 30 H 4.480904 2.197720 2.064069 2.392169 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.770247 1.434520 0.145511 2 6 0 0.680420 1.325656 0.752304 3 6 0 1.657555 0.264604 0.342320 4 6 0 2.241075 0.278134 -0.927639 5 6 0 3.170238 -0.682054 -1.288226 6 6 0 3.540888 -1.672474 -0.383149 7 6 0 2.981899 -1.684889 0.886204 8 6 0 2.054103 -0.714453 1.247177 9 1 0 1.627838 -0.724478 2.244225 10 1 0 3.273985 -2.441697 1.603498 11 1 0 4.265895 -2.424837 -0.666860 12 1 0 3.607619 -0.658937 -2.278802 13 1 0 1.955761 1.046569 -1.637263 14 8 0 1.194844 2.621151 0.499539 15 1 0 2.083258 2.690619 0.824693 16 1 0 0.503813 1.228881 1.830356 17 6 0 -1.711654 0.259330 0.077829 18 6 0 -3.070693 0.583802 0.177971 19 6 0 -4.059118 -0.377241 0.074630 20 6 0 -3.711250 -1.711085 -0.115528 21 6 0 -2.372744 -2.049317 -0.212945 22 6 0 -1.383144 -1.073722 -0.128673 23 1 0 -0.354858 -1.383470 -0.231446 24 1 0 -2.079660 -3.081302 -0.363113 25 1 0 -4.477450 -2.472592 -0.186278 26 1 0 -5.100138 -0.089875 0.157421 27 1 0 -3.349912 1.618891 0.341400 28 8 0 -0.714483 1.984028 -1.150994 29 1 0 -0.011772 2.627581 -1.143475 30 1 0 -1.271243 2.138339 0.830568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8743619 0.3604649 0.2896487 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1042.4437616557 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.48D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 9.61D-07 NBFU= 515 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999919 -0.009288 0.005219 0.007003 Ang= -1.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 15282147. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 153. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 282 228. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1246 345. Error on total polarization charges = 0.01574 SCF Done: E(RB3LYP) = -692.563859647 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001141410 -0.007286161 0.008887635 2 6 0.000207301 -0.017915329 -0.016915840 3 6 0.004261897 0.006324195 -0.000552482 4 6 -0.001880217 0.002418938 -0.003960773 5 6 0.002304626 0.001786557 0.002155520 6 6 0.001557300 0.001120126 0.001334059 7 6 0.000097936 -0.002162259 0.000942914 8 6 0.000526486 -0.003485735 -0.001449076 9 1 -0.000033730 -0.000224314 -0.000183403 10 1 0.000322751 -0.000363308 0.000238891 11 1 0.000368911 0.000040764 0.000492129 12 1 0.000452967 0.000236429 0.000311059 13 1 0.000662317 -0.000702671 0.000691595 14 8 -0.008919557 0.011626991 -0.012142244 15 1 -0.002444541 -0.002909891 0.015965747 16 1 0.002636661 -0.001576475 0.001487118 17 6 0.000519588 -0.005142534 -0.005161507 18 6 -0.003868666 0.000047795 0.001103353 19 6 0.001710539 -0.001839071 -0.003291924 20 6 -0.000329687 -0.000156032 -0.002618549 21 6 0.003241912 0.000179682 0.002840500 22 6 0.002368167 0.000660856 0.005178757 23 1 -0.001154503 0.000484627 0.002625408 24 1 0.000576730 -0.000154191 -0.000362249 25 1 0.000507269 -0.000236515 -0.000381115 26 1 0.000134124 0.000132030 -0.000500178 27 1 -0.000028100 0.000094546 -0.000324443 28 8 0.011069101 0.008377913 -0.009534796 29 1 -0.012027726 0.006174255 0.009186073 30 1 -0.001698446 0.004448782 0.003937820 ------------------------------------------------------------------- Cartesian Forces: Max 0.017915329 RMS 0.005002691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016364230 RMS 0.003856027 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.21D-03 DEPred=-6.84D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 1.2000D+00 3.8153D+00 Trust test= 7.63D-01 RLast= 1.27D+00 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00250 0.00368 0.00393 0.00852 Eigenvalues --- 0.01126 0.01173 0.01746 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01773 0.01789 0.03036 0.03718 Eigenvalues --- 0.05070 0.05384 0.08753 0.08865 0.14936 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16028 Eigenvalues --- 0.16155 0.19344 0.19528 0.21922 0.21995 Eigenvalues --- 0.21998 0.22007 0.22558 0.23419 0.23635 Eigenvalues --- 0.24953 0.25421 0.28282 0.28866 0.32043 Eigenvalues --- 0.33183 0.33654 0.34724 0.34765 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34892 0.35510 0.38121 Eigenvalues --- 0.38215 0.38423 0.38519 0.39898 0.41179 Eigenvalues --- 0.41624 0.41749 0.41784 0.41789 0.41791 Eigenvalues --- 0.41797 0.42171 0.56467 1.11771 RFO step: Lambda=-3.92182046D-03 EMin= 1.83519349D-03 Quartic linear search produced a step of 0.11403. Iteration 1 RMS(Cart)= 0.04910647 RMS(Int)= 0.00162598 Iteration 2 RMS(Cart)= 0.00302402 RMS(Int)= 0.00003831 Iteration 3 RMS(Cart)= 0.00001293 RMS(Int)= 0.00003674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97863 -0.00966 -0.00090 -0.01709 -0.01800 2.96064 R2 2.84835 0.00522 -0.00371 0.01251 0.00880 2.85715 R3 2.66310 0.01454 -0.00390 0.02443 0.02054 2.68364 R4 2.08356 -0.00211 0.00107 -0.00425 -0.00318 2.08037 R5 2.83378 0.00681 -0.00184 0.01348 0.01163 2.84541 R6 2.67703 0.01480 -0.00226 0.03235 0.03008 2.70712 R7 2.07246 0.00073 0.00054 0.00178 0.00232 2.07478 R8 2.64121 0.00276 0.00015 0.00265 0.00280 2.64401 R9 2.62840 0.00388 -0.00072 0.00238 0.00166 2.63005 R10 2.61529 0.00497 -0.00091 0.00415 0.00324 2.61854 R11 2.04882 -0.00112 0.00005 -0.00358 -0.00353 2.04529 R12 2.63037 0.00198 -0.00023 -0.00004 -0.00026 2.63011 R13 2.04674 0.00044 -0.00008 0.00017 0.00009 2.04683 R14 2.62113 0.00304 -0.00083 0.00003 -0.00081 2.62032 R15 2.04595 0.00061 -0.00009 0.00060 0.00051 2.04646 R16 2.62723 0.00253 -0.00018 0.00135 0.00117 2.62840 R17 2.04631 0.00052 -0.00010 0.00028 0.00018 2.04648 R18 2.04921 0.00027 -0.00009 -0.00053 -0.00062 2.04859 R19 1.79258 0.01636 -0.00192 0.01889 0.01697 1.80956 R20 2.64717 0.00178 -0.00066 -0.00105 -0.00171 2.64546 R21 2.62365 0.00423 -0.00059 0.00699 0.00641 2.63006 R22 2.61252 0.00511 -0.00060 0.00533 0.00473 2.61725 R23 2.04936 0.00014 0.00020 0.00075 0.00096 2.05031 R24 2.62958 0.00266 -0.00041 -0.00141 -0.00182 2.62776 R25 2.04680 0.00044 -0.00012 0.00007 -0.00005 2.04676 R26 2.61540 0.00469 -0.00042 0.00428 0.00386 2.61926 R27 2.04576 0.00067 -0.00013 0.00079 0.00066 2.04642 R28 2.63086 0.00238 -0.00064 0.00031 -0.00032 2.63054 R29 2.04706 0.00044 -0.00010 0.00014 0.00004 2.04710 R30 2.03870 0.00225 0.00001 -0.00292 -0.00291 2.03578 R31 1.80072 0.01617 -0.00176 0.02128 0.01952 1.82024 A1 2.13916 -0.01597 -0.00155 -0.00786 -0.00947 2.12970 A2 1.92269 0.00562 -0.00024 0.00668 0.00628 1.92898 A3 1.79578 0.00159 -0.00060 -0.01017 -0.01074 1.78504 A4 1.86233 0.00574 -0.00259 -0.00856 -0.01120 1.85112 A5 1.81502 0.00638 0.00055 0.02872 0.02932 1.84434 A6 1.91845 -0.00326 0.00597 -0.00815 -0.00213 1.91632 A7 2.14519 -0.01285 0.00214 -0.01105 -0.00904 2.13614 A8 1.77456 0.00489 -0.00374 -0.00094 -0.00490 1.76966 A9 1.80936 0.00489 -0.00065 0.02390 0.02324 1.83260 A10 1.94085 0.00297 0.00037 -0.01348 -0.01324 1.92761 A11 1.88730 0.00173 0.00083 -0.00659 -0.00568 1.88162 A12 1.89080 -0.00072 0.00091 0.01364 0.01449 1.90528 A13 2.11019 0.00238 -0.00081 0.00466 0.00385 2.11404 A14 2.10131 -0.00211 0.00121 -0.00400 -0.00278 2.09853 A15 2.07020 -0.00023 -0.00035 -0.00067 -0.00104 2.06916 A16 2.10636 -0.00030 0.00029 -0.00039 -0.00011 2.10625 A17 2.08485 0.00055 -0.00029 0.00179 0.00150 2.08635 A18 2.09196 -0.00025 0.00000 -0.00139 -0.00138 2.09058 A19 2.09790 0.00008 -0.00011 -0.00008 -0.00019 2.09771 A20 2.08818 0.00036 0.00008 0.00254 0.00262 2.09080 A21 2.09711 -0.00044 0.00003 -0.00246 -0.00243 2.09468 A22 2.08761 0.00009 0.00000 0.00051 0.00051 2.08812 A23 2.09715 -0.00004 -0.00007 -0.00030 -0.00037 2.09678 A24 2.09840 -0.00006 0.00007 -0.00020 -0.00013 2.09827 A25 2.09475 0.00019 0.00009 0.00065 0.00072 2.09548 A26 2.09873 -0.00022 0.00010 -0.00092 -0.00083 2.09791 A27 2.08963 0.00003 -0.00018 0.00034 0.00016 2.08979 A28 2.10911 0.00018 0.00012 0.00024 0.00033 2.10945 A29 2.08587 -0.00013 -0.00010 -0.00063 -0.00072 2.08515 A30 2.08818 -0.00005 -0.00002 0.00042 0.00041 2.08858 A31 1.92400 -0.00197 0.00123 -0.01637 -0.01514 1.90886 A32 2.00660 0.00908 0.00119 0.00886 0.01000 2.01660 A33 2.22371 -0.01169 -0.00145 -0.01207 -0.01355 2.21015 A34 2.05171 0.00262 0.00013 0.00316 0.00326 2.05497 A35 2.12619 -0.00217 0.00004 -0.00262 -0.00257 2.12362 A36 2.07333 0.00137 -0.00035 0.00194 0.00158 2.07491 A37 2.08367 0.00081 0.00031 0.00068 0.00099 2.08466 A38 2.09189 0.00013 -0.00020 -0.00037 -0.00058 2.09131 A39 2.09096 0.00013 0.00014 0.00146 0.00159 2.09255 A40 2.10022 -0.00026 0.00006 -0.00098 -0.00093 2.09929 A41 2.07790 0.00129 0.00019 0.00384 0.00402 2.08192 A42 2.10165 -0.00057 -0.00018 -0.00206 -0.00224 2.09941 A43 2.10364 -0.00071 -0.00001 -0.00178 -0.00178 2.10185 A44 2.10823 -0.00114 -0.00016 -0.00269 -0.00285 2.10538 A45 2.09930 0.00002 0.00020 -0.00171 -0.00151 2.09779 A46 2.07564 0.00112 -0.00004 0.00442 0.00438 2.08001 A47 2.11023 -0.00071 -0.00001 -0.00120 -0.00120 2.10903 A48 2.11224 -0.00150 -0.00023 -0.00381 -0.00405 2.10819 A49 2.06071 0.00222 0.00024 0.00501 0.00525 2.06596 A50 1.86008 0.00175 -0.00295 -0.01924 -0.02219 1.83789 D1 0.88253 -0.00040 0.03875 0.04952 0.08824 0.97078 D2 3.06426 -0.00079 0.03731 0.02219 0.05947 3.12373 D3 -1.25744 0.00172 0.03673 0.04432 0.08106 -1.17638 D4 -1.32903 -0.00017 0.04452 0.06263 0.10715 -1.22188 D5 0.85270 -0.00056 0.04308 0.03530 0.07837 0.93107 D6 2.81419 0.00195 0.04250 0.05743 0.09996 2.91415 D7 2.90948 0.00024 0.03807 0.07446 0.11253 3.02200 D8 -1.19198 -0.00015 0.03663 0.04713 0.08375 -1.10823 D9 0.76950 0.00236 0.03605 0.06926 0.10534 0.87485 D10 2.59869 -0.00132 -0.01822 -0.03807 -0.05638 2.54231 D11 -0.59654 -0.00108 -0.02332 -0.03900 -0.06239 -0.65893 D12 -1.44668 -0.00111 -0.02287 -0.04411 -0.06690 -1.51358 D13 1.64128 -0.00086 -0.02797 -0.04504 -0.07291 1.56837 D14 0.58123 0.00058 -0.01696 -0.04382 -0.06078 0.52044 D15 -2.61400 0.00083 -0.02206 -0.04474 -0.06679 -2.68079 D16 -0.61778 -0.00635 -0.03164 -0.12096 -0.15262 -0.77040 D17 -2.97643 0.00568 -0.02711 -0.10880 -0.13592 -3.11234 D18 1.34913 -0.00316 -0.02929 -0.13397 -0.16323 1.18590 D19 1.22334 -0.00033 -0.01624 0.01042 -0.00578 1.21756 D20 -1.97764 0.00036 -0.01527 0.01015 -0.00507 -1.98270 D21 -0.88218 0.00037 -0.01297 0.03424 0.02123 -0.86095 D22 2.20003 0.00105 -0.01199 0.03397 0.02194 2.22197 D23 -2.95602 -0.00158 -0.01479 0.02957 0.01478 -2.94123 D24 0.12620 -0.00089 -0.01381 0.02931 0.01549 0.14169 D25 3.14031 0.00630 0.00438 0.05669 0.06104 -3.08184 D26 -0.83079 -0.00434 0.00459 0.03368 0.03835 -0.79244 D27 1.24095 -0.00092 0.00637 0.02617 0.03249 1.27344 D28 3.11011 0.00017 0.00008 -0.00525 -0.00517 3.10494 D29 -0.03833 0.00029 0.00050 -0.00368 -0.00319 -0.04151 D30 0.02686 -0.00044 -0.00094 -0.00487 -0.00581 0.02106 D31 -3.12157 -0.00032 -0.00052 -0.00330 -0.00382 -3.12540 D32 -3.11647 -0.00016 0.00041 0.01068 0.01109 -3.10538 D33 0.03330 -0.00037 0.00002 0.00716 0.00717 0.04047 D34 -0.03291 0.00060 0.00135 0.01061 0.01195 -0.02096 D35 3.11686 0.00039 0.00095 0.00708 0.00803 3.12489 D36 -0.00598 0.00004 -0.00011 -0.00238 -0.00248 -0.00846 D37 3.13548 0.00008 0.00040 -0.00091 -0.00051 3.13497 D38 -3.14069 -0.00007 -0.00052 -0.00397 -0.00449 3.13800 D39 0.00076 -0.00004 -0.00001 -0.00250 -0.00251 -0.00175 D40 -0.00940 0.00018 0.00075 0.00399 0.00475 -0.00465 D41 3.13877 0.00009 -0.00007 0.00194 0.00187 3.14064 D42 3.13233 0.00014 0.00025 0.00251 0.00277 3.13510 D43 -0.00268 0.00005 -0.00057 0.00046 -0.00011 -0.00279 D44 0.00343 -0.00001 -0.00035 0.00169 0.00134 0.00477 D45 -3.12542 -0.00019 -0.00070 -0.00529 -0.00599 -3.13141 D46 3.13845 0.00008 0.00047 0.00374 0.00422 -3.14052 D47 0.00959 -0.00011 0.00012 -0.00324 -0.00312 0.00647 D48 0.01808 -0.00038 -0.00070 -0.00910 -0.00981 0.00827 D49 -3.13170 -0.00018 -0.00031 -0.00558 -0.00589 -3.13759 D50 -3.13618 -0.00020 -0.00036 -0.00216 -0.00252 -3.13870 D51 -0.00278 0.00000 0.00004 0.00136 0.00140 -0.00138 D52 3.09166 -0.00028 -0.00262 -0.00120 -0.00390 3.08776 D53 -0.05028 -0.00019 -0.00363 -0.00095 -0.00465 -0.05493 D54 -0.00189 -0.00001 0.00195 0.00016 0.00213 0.00024 D55 3.13936 0.00008 0.00095 0.00040 0.00138 3.14074 D56 -3.10239 -0.00011 0.00222 0.00565 0.00781 -3.09459 D57 0.03594 -0.00016 0.00274 0.00506 0.00775 0.04369 D58 -0.01564 0.00030 -0.00300 0.00484 0.00184 -0.01380 D59 3.12269 0.00025 -0.00247 0.00424 0.00179 3.12448 D60 0.01602 -0.00026 0.00007 -0.00459 -0.00454 0.01149 D61 3.14120 0.00009 -0.00045 0.00365 0.00320 -3.13878 D62 -3.12523 -0.00035 0.00108 -0.00484 -0.00378 -3.12901 D63 -0.00005 0.00000 0.00056 0.00340 0.00395 0.00391 D64 -0.01246 0.00022 -0.00109 0.00395 0.00287 -0.00959 D65 3.12929 0.00017 -0.00043 0.00309 0.00267 3.13196 D66 -3.13756 -0.00014 -0.00056 -0.00436 -0.00492 3.14071 D67 0.00420 -0.00019 0.00010 -0.00522 -0.00512 -0.00092 D68 -0.00485 0.00006 0.00005 0.00097 0.00103 -0.00383 D69 -3.13937 -0.00012 0.00061 -0.00283 -0.00221 -3.14158 D70 3.13658 0.00011 -0.00062 0.00184 0.00123 3.13781 D71 0.00207 -0.00007 -0.00005 -0.00196 -0.00201 0.00005 D72 0.01930 -0.00035 0.00206 -0.00552 -0.00347 0.01582 D73 -3.11913 -0.00029 0.00155 -0.00493 -0.00340 -3.12253 D74 -3.12928 -0.00018 0.00150 -0.00180 -0.00029 -3.12957 D75 0.01547 -0.00012 0.00100 -0.00121 -0.00022 0.01526 Item Value Threshold Converged? Maximum Force 0.016364 0.000450 NO RMS Force 0.003856 0.000300 NO Maximum Displacement 0.220071 0.001800 NO RMS Displacement 0.049752 0.001200 NO Predicted change in Energy=-2.368556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646531 0.333065 -0.048317 2 6 0 0.469479 -0.118588 1.441386 3 6 0 1.566433 0.023154 2.463057 4 6 0 1.960840 1.281390 2.930934 5 6 0 2.941427 1.398775 3.902917 6 6 0 3.540338 0.260189 4.433978 7 6 0 3.146535 -0.992703 3.989143 8 6 0 2.162145 -1.107938 3.013298 9 1 0 1.856515 -2.090743 2.672885 10 1 0 3.599777 -1.884980 4.402906 11 1 0 4.307230 0.352959 5.192944 12 1 0 3.240106 2.380246 4.250316 13 1 0 1.497138 2.171080 2.524920 14 8 0 -0.680090 0.641330 1.832792 15 1 0 -0.860981 0.488499 2.760624 16 1 0 0.197526 -1.180852 1.385865 17 6 0 1.770748 -0.186734 -0.915446 18 6 0 1.459941 -0.355013 -2.270014 19 6 0 2.411852 -0.763766 -3.189241 20 6 0 3.710062 -1.030369 -2.768278 21 6 0 4.035198 -0.870920 -1.430367 22 6 0 3.078182 -0.444393 -0.513898 23 1 0 3.375009 -0.315603 0.513654 24 1 0 5.042038 -1.074459 -1.086370 25 1 0 4.458060 -1.359003 -3.479064 26 1 0 2.140366 -0.882208 -4.231050 27 1 0 0.445972 -0.160007 -2.603208 28 8 0 0.705672 1.749271 -0.135505 29 1 0 0.003313 2.069013 0.440926 30 1 0 -0.281720 -0.030799 -0.515117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566701 0.000000 3 C 2.692445 1.505726 0.000000 4 C 3.391558 2.530385 1.399151 0.000000 5 C 4.691965 3.804216 2.419946 1.385671 0.000000 6 C 5.335766 4.304562 2.799467 2.407656 1.391796 7 C 4.930392 3.797602 2.420254 2.774380 2.401806 8 C 3.707703 2.512935 1.391764 2.399208 2.771698 9 H 3.839772 2.707370 2.144000 3.383601 3.855742 10 H 5.784010 4.657200 3.396834 3.857295 3.386216 11 H 6.393116 5.387474 3.882399 3.388838 2.150190 12 H 5.421792 4.670186 3.398729 2.141209 1.083134 13 H 3.274658 2.733626 2.149934 1.082319 2.140398 14 O 2.322397 1.432545 2.413761 2.930888 4.239638 15 H 3.191693 1.969536 2.489464 2.936044 4.073297 16 H 2.133173 1.097927 2.117517 3.399875 4.529792 17 C 1.511941 2.693065 3.391177 4.121427 5.205858 18 C 2.463944 3.848558 4.749348 5.475269 6.586019 19 C 3.766271 5.062783 5.769094 6.468587 7.433420 20 C 4.317679 5.390175 5.750819 6.394140 7.141175 21 C 3.852623 4.639754 4.696053 5.287376 5.898454 22 C 2.595021 3.276372 3.371386 4.011689 4.787925 23 H 2.860275 3.056405 2.680649 3.223896 3.822851 24 H 4.730661 5.311453 5.087535 5.584132 5.951674 25 H 5.400080 6.454319 6.751345 7.368572 8.024908 26 H 4.604746 5.962509 6.779391 7.483809 8.485636 27 H 2.609753 4.044874 5.191918 5.916010 7.140502 28 O 1.420120 2.455865 3.236188 3.346252 4.629288 29 H 1.914838 2.450271 3.273819 3.263801 4.589893 30 H 1.100885 2.097596 3.505438 4.315805 5.652555 6 7 8 9 10 6 C 0.000000 7 C 1.386614 0.000000 8 C 2.406142 1.390891 0.000000 9 H 3.385792 2.145315 1.084065 0.000000 10 H 2.146218 1.082952 2.145132 2.464604 0.000000 11 H 1.082940 2.146428 3.389168 4.281165 2.476493 12 H 2.149072 3.384339 3.854820 4.938861 4.283083 13 H 3.386838 3.856681 3.381228 4.279507 4.939590 14 O 4.972268 4.686468 3.540034 3.821564 5.595087 15 H 4.714218 4.445606 3.428083 3.747663 5.313084 16 H 4.747840 3.938161 2.552172 2.288355 4.601483 17 C 5.652214 5.157265 4.054237 4.063094 5.874884 18 C 7.046277 6.513701 5.382691 5.253787 7.172695 19 C 7.774022 7.219513 6.217097 6.036041 7.765885 20 C 7.318937 6.780982 5.985706 5.845193 7.222769 21 C 5.992898 5.493236 4.828111 4.803260 5.936748 22 C 5.019113 4.536816 3.704122 3.789264 5.149981 23 H 3.965830 3.548196 2.889127 3.181073 4.199970 24 H 5.874574 5.418528 5.010207 5.031141 5.733167 25 H 8.128974 7.591337 6.890937 6.719372 7.945989 26 H 8.851424 8.282281 7.247897 7.014660 8.813662 27 H 7.698938 7.172553 5.948862 5.792627 7.874494 28 O 5.579684 5.521681 4.494432 4.894610 6.494675 29 H 5.632659 5.643031 4.622842 5.071446 6.653262 30 H 6.259899 5.741651 4.425202 4.356464 6.533832 11 12 13 14 15 11 H 0.000000 12 H 2.477336 0.000000 13 H 4.280249 2.461438 0.000000 14 O 6.020560 4.923026 2.749454 0.000000 15 H 5.713577 4.755713 2.906434 0.957576 0.000000 16 H 5.808278 5.490336 3.771191 2.071304 2.407723 17 C 6.636071 5.952604 4.179745 3.774270 4.571152 18 C 8.018978 7.291455 5.419771 4.733439 5.604062 19 C 8.666057 8.118979 6.488579 6.062609 6.905107 20 C 8.102546 7.817532 6.569951 6.575550 7.332813 21 C 6.740929 6.593360 5.598197 5.930350 6.586729 22 C 5.891890 5.540987 4.309851 4.561838 5.206706 23 H 4.817859 4.609604 3.708799 4.370319 4.862003 24 H 6.481299 6.607734 6.011760 6.648924 7.217190 25 H 8.840660 8.672295 7.568116 7.656222 8.404711 26 H 9.748467 9.153502 7.441737 6.859033 7.731134 27 H 8.715069 7.825015 5.730324 4.646317 5.558722 28 O 6.581282 5.104597 2.807526 2.649918 3.525835 29 H 6.637033 5.008507 2.566118 2.107749 2.937010 30 H 7.334009 6.397323 4.153845 2.474496 3.366852 16 17 18 19 20 16 H 0.000000 17 C 2.959617 0.000000 18 C 3.954890 1.399918 0.000000 19 C 5.099882 2.431897 1.384989 0.000000 20 C 5.442192 2.811698 2.401545 1.390552 0.000000 21 C 4.770215 2.420948 2.757375 2.395907 1.386054 22 C 3.528406 1.391767 2.389694 2.775510 2.413476 23 H 3.406730 2.152345 3.379030 3.852265 3.375533 24 H 5.439905 3.393908 3.840577 3.381785 2.145908 25 H 6.469268 3.894612 3.385043 2.150644 1.082921 26 H 5.950929 3.407863 2.141630 1.083098 2.150721 27 H 4.125113 2.145759 1.084978 2.138374 3.382167 28 O 3.340419 2.343247 3.090802 4.307169 4.866647 29 H 3.390022 3.170483 3.917507 5.196519 5.800444 30 H 2.272890 2.096951 2.493624 3.865684 4.691503 21 22 23 24 25 21 C 0.000000 22 C 1.392020 0.000000 23 H 2.126838 1.077291 0.000000 24 H 1.083276 2.140429 2.432061 0.000000 25 H 2.148068 3.395995 4.266553 2.479310 0.000000 26 H 3.381471 3.858550 4.935342 4.283185 2.482846 27 H 3.842329 3.372628 4.279988 4.925529 4.278033 28 O 4.430329 3.253329 3.436637 5.261336 5.909414 29 H 5.329262 4.084571 4.130378 6.132112 6.852911 30 H 4.492134 3.385263 3.809351 5.455085 5.745836 26 27 28 29 30 26 H 0.000000 27 H 2.458132 0.000000 28 O 5.075088 3.130870 0.000000 29 H 5.924868 3.798846 0.963232 0.000000 30 H 4.516587 2.215030 2.070675 2.324752 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.756358 1.429371 0.122665 2 6 0 0.659068 1.296920 0.781134 3 6 0 1.652734 0.249473 0.353708 4 6 0 2.281227 0.315409 -0.894600 5 6 0 3.226219 -0.629419 -1.261171 6 6 0 3.569273 -1.653394 -0.383170 7 6 0 2.964315 -1.719858 0.862745 8 6 0 2.015937 -0.770386 1.228338 9 1 0 1.549715 -0.826280 2.205431 10 1 0 3.231314 -2.507235 1.556672 11 1 0 4.307281 -2.391856 -0.670883 12 1 0 3.699398 -0.568199 -2.233557 13 1 0 2.021880 1.110818 -1.581242 14 8 0 1.193352 2.609226 0.569993 15 1 0 2.095593 2.639961 0.889314 16 1 0 0.462228 1.155902 1.852027 17 6 0 -1.726226 0.270832 0.066907 18 6 0 -3.079633 0.610688 0.178971 19 6 0 -4.079399 -0.342764 0.081031 20 6 0 -3.744901 -1.677387 -0.120282 21 6 0 -2.409713 -2.032355 -0.231702 22 6 0 -1.409974 -1.067312 -0.148432 23 1 0 -0.385210 -1.381087 -0.257794 24 1 0 -2.132504 -3.067725 -0.388712 25 1 0 -4.520156 -2.430360 -0.189052 26 1 0 -5.117654 -0.047309 0.169541 27 1 0 -3.347128 1.648531 0.347807 28 8 0 -0.643120 1.911393 -1.208339 29 1 0 -0.003587 2.630363 -1.164797 30 1 0 -1.238441 2.190618 0.755159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8849377 0.3566221 0.2886085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1041.1397305299 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.50D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 9.87D-07 NBFU= 515 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.004863 0.003094 0.002472 Ang= -0.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2222 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2221 91. Error on total polarization charges = 0.01569 SCF Done: E(RB3LYP) = -692.566851531 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.002614547 -0.003301441 0.005625828 2 6 -0.000530728 -0.009427972 -0.009762912 3 6 0.003160635 0.005602644 -0.001656698 4 6 -0.001132264 0.001121147 -0.002918201 5 6 0.001347165 0.001149002 0.001530364 6 6 0.001718756 0.001427630 0.001462692 7 6 0.000298963 -0.002664901 -0.000076189 8 6 0.000316131 -0.002568370 -0.000853048 9 1 -0.000151572 -0.000483157 -0.000012976 10 1 0.000166737 -0.000383054 0.000244131 11 1 0.000196507 0.000001927 0.000440336 12 1 0.000151007 0.000353425 0.000070737 13 1 0.000147020 -0.000014114 0.000146101 14 8 -0.005146846 0.003158504 -0.005538668 15 1 -0.000749448 -0.001106822 0.006862540 16 1 0.000717393 0.000368008 0.000401886 17 6 -0.001458133 -0.005661452 -0.003125273 18 6 -0.003275441 -0.000304317 0.000734220 19 6 0.000750290 -0.000970518 -0.002097698 20 6 0.000544604 -0.000434611 -0.002091477 21 6 0.001931792 0.000099982 0.001928450 22 6 0.000237727 0.000744465 0.002936192 23 1 -0.000474003 0.000669995 0.003527376 24 1 0.000439301 0.000013583 -0.000169871 25 1 0.000431600 -0.000161669 -0.000213522 26 1 -0.000068144 -0.000026545 -0.000394542 27 1 0.000347471 0.000066629 -0.000200318 28 8 0.001139426 0.004864863 -0.000324130 29 1 -0.003899214 0.004344634 0.002406912 30 1 0.000228718 0.003522505 0.001117760 ------------------------------------------------------------------- Cartesian Forces: Max 0.009762912 RMS 0.002602072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014305877 RMS 0.002781801 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.99D-03 DEPred=-2.37D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 2.0182D+00 1.2891D+00 Trust test= 1.26D+00 RLast= 4.30D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00259 0.00369 0.00440 0.00867 Eigenvalues --- 0.01131 0.01173 0.01761 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01776 0.01788 0.03245 0.03856 Eigenvalues --- 0.05021 0.05706 0.08403 0.08937 0.15360 Eigenvalues --- 0.15736 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16124 0.19188 0.19471 0.21705 0.21992 Eigenvalues --- 0.21999 0.22004 0.22175 0.23393 0.23589 Eigenvalues --- 0.24310 0.24983 0.27867 0.28339 0.29977 Eigenvalues --- 0.32158 0.33290 0.34722 0.34743 0.34807 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34883 0.35034 0.38075 Eigenvalues --- 0.38215 0.38371 0.38493 0.39956 0.40694 Eigenvalues --- 0.41635 0.41724 0.41783 0.41789 0.41790 Eigenvalues --- 0.41834 0.42054 0.52001 0.74698 RFO step: Lambda=-2.98743482D-03 EMin= 1.79653525D-03 Quartic linear search produced a step of 0.97828. Iteration 1 RMS(Cart)= 0.10290934 RMS(Int)= 0.00332449 Iteration 2 RMS(Cart)= 0.01178956 RMS(Int)= 0.00008218 Iteration 3 RMS(Cart)= 0.00004501 RMS(Int)= 0.00007914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96064 -0.00823 -0.01760 -0.02264 -0.04024 2.92039 R2 2.85715 0.00113 0.00861 0.00329 0.01190 2.86905 R3 2.68364 0.00894 0.02009 0.01894 0.03903 2.72267 R4 2.08037 -0.00183 -0.00312 -0.00659 -0.00971 2.07067 R5 2.84541 0.00376 0.01138 0.00477 0.01615 2.86156 R6 2.70712 0.00618 0.02943 0.00335 0.03278 2.73990 R7 2.07478 -0.00055 0.00227 -0.00416 -0.00190 2.07289 R8 2.64401 0.00133 0.00274 -0.00003 0.00271 2.64673 R9 2.63005 0.00335 0.00162 0.00534 0.00696 2.63701 R10 2.61854 0.00354 0.00317 0.00464 0.00782 2.62635 R11 2.04529 -0.00013 -0.00345 0.00087 -0.00259 2.04270 R12 2.63011 0.00202 -0.00025 0.00476 0.00451 2.63462 R13 2.04683 0.00038 0.00009 0.00071 0.00080 2.04763 R14 2.62032 0.00322 -0.00079 0.00713 0.00634 2.62666 R15 2.04646 0.00045 0.00050 0.00076 0.00126 2.04772 R16 2.62840 0.00177 0.00115 0.00231 0.00345 2.63185 R17 2.04648 0.00048 0.00017 0.00109 0.00126 2.04774 R18 2.04859 0.00049 -0.00061 0.00162 0.00101 2.04960 R19 1.80956 0.00697 0.01660 0.00040 0.01700 1.82656 R20 2.64546 0.00112 -0.00167 0.00062 -0.00104 2.64442 R21 2.63006 0.00183 0.00627 0.00274 0.00901 2.63907 R22 2.61725 0.00355 0.00463 0.00590 0.01053 2.62778 R23 2.05031 -0.00025 0.00093 -0.00182 -0.00089 2.04942 R24 2.62776 0.00262 -0.00178 0.00367 0.00189 2.62965 R25 2.04676 0.00040 -0.00005 0.00088 0.00083 2.04759 R26 2.61926 0.00352 0.00377 0.00549 0.00926 2.62852 R27 2.04642 0.00049 0.00065 0.00097 0.00162 2.04804 R28 2.63054 0.00166 -0.00032 0.00197 0.00165 2.63218 R29 2.04710 0.00035 0.00004 0.00063 0.00067 2.04776 R30 2.03578 0.00331 -0.00285 0.00639 0.00355 2.03933 R31 1.82024 0.00573 0.01910 -0.00442 0.01468 1.83493 A1 2.12970 -0.01431 -0.00926 -0.01091 -0.02022 2.10947 A2 1.92898 0.00291 0.00615 -0.00255 0.00353 1.93251 A3 1.78504 0.00343 -0.01051 0.00596 -0.00453 1.78052 A4 1.85112 0.00739 -0.01096 0.04310 0.03219 1.88331 A5 1.84434 0.00373 0.02868 -0.00536 0.02353 1.86786 A6 1.91632 -0.00314 -0.00208 -0.03929 -0.04154 1.87478 A7 2.13614 -0.01137 -0.00885 -0.01528 -0.02421 2.11194 A8 1.76966 0.00406 -0.00479 0.01576 0.01071 1.78038 A9 1.83260 0.00345 0.02274 -0.00055 0.02217 1.85478 A10 1.92761 0.00375 -0.01295 0.01817 0.00513 1.93274 A11 1.88162 0.00239 -0.00556 0.00144 -0.00392 1.87770 A12 1.90528 -0.00196 0.01417 -0.02272 -0.00874 1.89654 A13 2.11404 0.00195 0.00377 0.00786 0.01163 2.12568 A14 2.09853 -0.00212 -0.00272 -0.00996 -0.01268 2.08586 A15 2.06916 0.00020 -0.00102 0.00201 0.00098 2.07014 A16 2.10625 -0.00036 -0.00011 -0.00249 -0.00261 2.10364 A17 2.08635 0.00035 0.00147 0.00166 0.00313 2.08948 A18 2.09058 0.00001 -0.00135 0.00081 -0.00054 2.09004 A19 2.09771 0.00029 -0.00019 0.00217 0.00198 2.09969 A20 2.09080 -0.00015 0.00256 -0.00295 -0.00039 2.09041 A21 2.09468 -0.00014 -0.00238 0.00079 -0.00159 2.09308 A22 2.08812 -0.00012 0.00050 -0.00081 -0.00032 2.08780 A23 2.09678 0.00010 -0.00036 0.00077 0.00040 2.09719 A24 2.09827 0.00003 -0.00013 0.00001 -0.00012 2.09816 A25 2.09548 -0.00020 0.00071 -0.00209 -0.00140 2.09407 A26 2.09791 0.00008 -0.00081 0.00144 0.00063 2.09854 A27 2.08979 0.00012 0.00016 0.00060 0.00075 2.09054 A28 2.10945 0.00019 0.00033 0.00101 0.00132 2.11077 A29 2.08515 0.00000 -0.00070 0.00090 0.00020 2.08534 A30 2.08858 -0.00020 0.00040 -0.00193 -0.00153 2.08705 A31 1.90886 -0.00081 -0.01481 -0.00158 -0.01638 1.89248 A32 2.01660 0.00797 0.00979 0.01578 0.02557 2.04217 A33 2.21015 -0.01056 -0.01326 -0.01934 -0.03261 2.17754 A34 2.05497 0.00260 0.00319 0.00420 0.00736 2.06233 A35 2.12362 -0.00194 -0.00252 -0.00301 -0.00554 2.11808 A36 2.07491 0.00124 0.00155 0.00327 0.00482 2.07973 A37 2.08466 0.00070 0.00097 -0.00026 0.00071 2.08537 A38 2.09131 0.00012 -0.00057 0.00095 0.00035 2.09166 A39 2.09255 -0.00003 0.00156 -0.00074 0.00080 2.09335 A40 2.09929 -0.00009 -0.00091 -0.00019 -0.00112 2.09818 A41 2.08192 0.00057 0.00393 -0.00079 0.00313 2.08505 A42 2.09941 -0.00014 -0.00219 0.00144 -0.00074 2.09867 A43 2.10185 -0.00043 -0.00174 -0.00065 -0.00239 2.09946 A44 2.10538 -0.00067 -0.00279 0.00060 -0.00221 2.10317 A45 2.09779 0.00005 -0.00148 -0.00146 -0.00293 2.09486 A46 2.08001 0.00061 0.00428 0.00086 0.00515 2.08516 A47 2.10903 -0.00068 -0.00118 -0.00174 -0.00295 2.10607 A48 2.10819 -0.00114 -0.00396 -0.00155 -0.00550 2.10269 A49 2.06596 0.00182 0.00514 0.00327 0.00841 2.07437 A50 1.83789 0.00474 -0.02171 0.04387 0.02216 1.86005 D1 0.97078 -0.00026 0.08633 0.08601 0.17220 1.14298 D2 3.12373 0.00096 0.05818 0.11462 0.17264 -2.98681 D3 -1.17638 0.00153 0.07930 0.09570 0.17506 -1.00132 D4 -1.22188 -0.00128 0.10482 0.03439 0.13917 -1.08271 D5 0.93107 -0.00006 0.07667 0.06301 0.13962 1.07068 D6 2.91415 0.00051 0.09779 0.04409 0.14203 3.05617 D7 3.02200 -0.00074 0.11008 0.07762 0.18771 -3.07347 D8 -1.10823 0.00048 0.08193 0.10624 0.18815 -0.92008 D9 0.87485 0.00105 0.10305 0.08731 0.19056 1.06541 D10 2.54231 -0.00092 -0.05515 -0.13744 -0.19269 2.34962 D11 -0.65893 -0.00064 -0.06104 -0.12421 -0.18536 -0.84429 D12 -1.51358 -0.00132 -0.06545 -0.10678 -0.17234 -1.68592 D13 1.56837 -0.00104 -0.07133 -0.09355 -0.16502 1.40335 D14 0.52044 0.00022 -0.05946 -0.13420 -0.19343 0.32702 D15 -2.68079 0.00050 -0.06534 -0.12097 -0.18610 -2.86689 D16 -0.77040 -0.00519 -0.14931 0.06262 -0.08668 -0.85708 D17 -3.11234 0.00546 -0.13296 0.04434 -0.08906 3.08178 D18 1.18590 -0.00124 -0.15969 0.04676 -0.11250 1.07340 D19 1.21756 0.00011 -0.00565 -0.03780 -0.04345 1.17412 D20 -1.98270 0.00076 -0.00496 -0.03969 -0.04464 -2.02734 D21 -0.86095 -0.00029 0.02077 -0.06519 -0.04449 -0.90544 D22 2.22197 0.00036 0.02146 -0.06707 -0.04568 2.17629 D23 -2.94123 -0.00152 0.01446 -0.04898 -0.03446 -2.97570 D24 0.14169 -0.00087 0.01515 -0.05087 -0.03566 0.10603 D25 -3.08184 0.00484 0.05971 0.02169 0.08132 -3.00053 D26 -0.79244 -0.00409 0.03752 0.02439 0.06198 -0.73046 D27 1.27344 -0.00013 0.03178 0.02310 0.05490 1.32834 D28 3.10494 0.00027 -0.00506 0.00452 -0.00054 3.10440 D29 -0.04151 0.00032 -0.00312 0.00011 -0.00301 -0.04452 D30 0.02106 -0.00029 -0.00568 0.00678 0.00109 0.02215 D31 -3.12540 -0.00024 -0.00374 0.00237 -0.00137 -3.12677 D32 -3.10538 -0.00041 0.01085 -0.01345 -0.00261 -3.10799 D33 0.04047 -0.00049 0.00702 -0.00666 0.00036 0.04083 D34 -0.02096 0.00028 0.01169 -0.01508 -0.00339 -0.02435 D35 3.12489 0.00020 0.00786 -0.00828 -0.00042 3.12446 D36 -0.00846 0.00011 -0.00243 0.00398 0.00155 -0.00691 D37 3.13497 0.00008 -0.00050 -0.00237 -0.00286 3.13211 D38 3.13800 0.00006 -0.00439 0.00840 0.00400 -3.14118 D39 -0.00175 0.00002 -0.00246 0.00205 -0.00041 -0.00216 D40 -0.00465 0.00007 0.00464 -0.00662 -0.00198 -0.00663 D41 3.14064 0.00007 0.00183 0.00200 0.00383 -3.13871 D42 3.13510 0.00010 0.00270 -0.00026 0.00245 3.13754 D43 -0.00279 0.00011 -0.00011 0.00836 0.00825 0.00546 D44 0.00477 -0.00007 0.00131 -0.00157 -0.00026 0.00451 D45 -3.13141 -0.00004 -0.00586 0.00904 0.00318 -3.12823 D46 -3.14052 -0.00008 0.00412 -0.01019 -0.00607 3.13659 D47 0.00647 -0.00005 -0.00305 0.00042 -0.00263 0.00385 D48 0.00827 -0.00011 -0.00960 0.01257 0.00296 0.01123 D49 -3.13759 -0.00003 -0.00576 0.00576 -0.00001 -3.13760 D50 -3.13870 -0.00014 -0.00247 0.00200 -0.00047 -3.13917 D51 -0.00138 -0.00006 0.00137 -0.00480 -0.00343 -0.00481 D52 3.08776 -0.00026 -0.00382 0.00373 0.00003 3.08779 D53 -0.05493 -0.00015 -0.00455 0.00865 0.00420 -0.05072 D54 0.00024 -0.00002 0.00208 -0.00736 -0.00529 -0.00506 D55 3.14074 0.00009 0.00135 -0.00244 -0.00112 3.13962 D56 -3.09459 -0.00017 0.00764 0.00103 0.00873 -3.08586 D57 0.04369 -0.00026 0.00758 -0.00661 0.00107 0.04476 D58 -0.01380 0.00026 0.00180 0.01484 0.01666 0.00287 D59 3.12448 0.00018 0.00175 0.00720 0.00900 3.13348 D60 0.01149 -0.00020 -0.00444 -0.00284 -0.00727 0.00422 D61 -3.13878 0.00002 0.00313 -0.00017 0.00298 -3.13581 D62 -3.12901 -0.00031 -0.00370 -0.00779 -0.01146 -3.14047 D63 0.00391 -0.00009 0.00387 -0.00512 -0.00121 0.00270 D64 -0.00959 0.00017 0.00281 0.00570 0.00851 -0.00108 D65 3.13196 0.00015 0.00261 0.00443 0.00706 3.13902 D66 3.14071 -0.00005 -0.00481 0.00302 -0.00177 3.13893 D67 -0.00092 -0.00007 -0.00501 0.00175 -0.00322 -0.00415 D68 -0.00383 0.00007 0.00101 0.00174 0.00277 -0.00106 D69 -3.14158 -0.00003 -0.00216 0.00119 -0.00091 3.14069 D70 3.13781 0.00009 0.00120 0.00301 0.00422 -3.14116 D71 0.00005 -0.00001 -0.00197 0.00246 0.00054 0.00059 D72 0.01582 -0.00031 -0.00340 -0.01233 -0.01569 0.00013 D73 -3.12253 -0.00022 -0.00333 -0.00487 -0.00813 -3.13066 D74 -3.12957 -0.00021 -0.00028 -0.01180 -0.01205 3.14157 D75 0.01526 -0.00012 -0.00021 -0.00434 -0.00448 0.01078 Item Value Threshold Converged? Maximum Force 0.014306 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.450753 0.001800 NO RMS Displacement 0.104961 0.001200 NO Predicted change in Energy=-2.633091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713291 0.422758 -0.036609 2 6 0 0.503813 -0.127303 1.392316 3 6 0 1.571989 0.031832 2.453774 4 6 0 1.916126 1.286686 2.971996 5 6 0 2.869383 1.398130 3.977205 6 6 0 3.489453 0.258738 4.488127 7 6 0 3.143425 -0.992716 3.991999 8 6 0 2.186112 -1.102369 2.986422 9 1 0 1.918355 -2.082403 2.606689 10 1 0 3.610072 -1.885828 4.390524 11 1 0 4.230434 0.348101 5.273724 12 1 0 3.132668 2.375843 4.363024 13 1 0 1.441245 2.176031 2.582116 14 8 0 -0.721757 0.535183 1.793912 15 1 0 -0.873971 0.354276 2.731125 16 1 0 0.303155 -1.200094 1.282318 17 6 0 1.787495 -0.151855 -0.942675 18 6 0 1.423739 -0.423795 -2.266290 19 6 0 2.351732 -0.891582 -3.190229 20 6 0 3.670996 -1.102073 -2.800802 21 6 0 4.046878 -0.839744 -1.487543 22 6 0 3.114638 -0.368839 -0.565957 23 1 0 3.437513 -0.164414 0.443282 24 1 0 5.071583 -1.001234 -1.174249 25 1 0 4.399094 -1.468773 -3.514928 26 1 0 2.046192 -1.089586 -4.210766 27 1 0 0.396888 -0.262805 -2.575833 28 8 0 0.872562 1.854517 -0.013526 29 1 0 0.144926 2.205482 0.525188 30 1 0 -0.252387 0.207730 -0.507667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545405 0.000000 3 C 2.663117 1.514271 0.000000 4 C 3.353340 2.547427 1.400587 0.000000 5 C 4.659484 3.821586 2.422983 1.389807 0.000000 6 C 5.311046 4.318231 2.804772 2.414681 1.394182 7 C 4.913126 3.804582 2.425953 2.782506 2.406546 8 C 3.692416 2.514370 1.395447 2.404306 2.775069 9 H 3.836018 2.701489 2.147869 3.388837 3.859648 10 H 5.772384 4.661599 3.403263 3.866073 3.391730 11 H 6.369891 5.401762 3.888377 3.396309 2.153133 12 H 5.387457 4.690599 3.402256 2.145040 1.083557 13 H 3.234441 2.756765 2.152013 1.080951 2.142658 14 O 2.328693 1.449893 2.439273 2.985141 4.290423 15 H 3.191307 1.980559 2.482663 2.951618 4.081060 16 H 2.131063 1.096924 2.121294 3.411856 4.538580 17 C 1.518238 2.664699 3.408232 4.172601 5.270498 18 C 2.488547 3.784121 4.744320 5.532435 6.662621 19 C 3.789102 4.999864 5.771954 6.550391 7.542072 20 C 4.325955 5.344480 5.770800 6.489294 7.268767 21 C 3.848626 4.621090 4.734839 5.380456 6.021466 22 C 2.583274 3.272549 3.414539 4.085867 4.880845 23 H 2.827800 3.083608 2.749685 3.288572 3.905499 24 H 4.724054 5.311830 5.145574 5.690592 6.094597 25 H 5.409412 6.407324 6.772720 7.472474 8.166468 26 H 4.635450 5.890624 6.774846 7.566747 8.597049 27 H 2.649106 3.971902 5.173453 5.957132 7.198211 28 O 1.440775 2.457636 3.146259 3.213223 4.485701 29 H 1.953653 2.514478 3.237392 3.157247 4.471119 30 H 1.095749 2.072202 3.482732 4.239652 5.592547 6 7 8 9 10 6 C 0.000000 7 C 1.389969 0.000000 8 C 2.409653 1.392716 0.000000 9 H 3.389557 2.146462 1.084600 0.000000 10 H 2.150172 1.083619 2.147783 2.466296 0.000000 11 H 1.083606 2.149929 3.393356 4.285573 2.480993 12 H 2.150600 3.388947 3.858622 4.943200 4.288415 13 H 3.391762 3.863437 3.386178 4.285149 4.947004 14 O 5.006946 4.701670 3.543919 3.805596 5.600753 15 H 4.704854 4.420821 3.398690 3.708096 5.279991 16 H 4.749515 3.930969 2.541465 2.267443 4.589866 17 C 5.706036 5.186193 4.062041 4.042539 5.896733 18 C 7.096138 6.515150 5.350949 5.171223 7.157567 19 C 7.846961 7.226438 6.182466 5.933812 7.748533 20 C 7.417092 6.814136 5.974684 5.768341 7.234166 21 C 6.101313 5.555629 4.852607 4.778865 5.986382 22 C 5.106673 4.600545 3.744279 3.799089 5.207054 23 H 4.067250 3.655949 2.985520 3.266015 4.309729 24 H 6.012751 5.514344 5.064323 5.040562 5.821102 25 H 8.237756 7.626093 6.877434 6.633611 7.955668 26 H 8.920298 8.276392 7.198560 6.890553 8.778492 27 H 7.728874 7.156302 5.902955 5.699503 7.841485 28 O 5.446054 5.413666 4.412287 4.843402 6.393730 29 H 5.539003 5.589119 4.600651 5.085632 6.609605 30 H 6.241949 5.763645 4.457723 4.433514 6.579806 11 12 13 14 15 11 H 0.000000 12 H 2.479154 0.000000 13 H 4.285518 2.464238 0.000000 14 O 6.055434 4.984471 2.827052 0.000000 15 H 5.702613 4.775247 2.949783 0.966574 0.000000 16 H 5.809625 5.503109 3.792485 2.079269 2.429142 17 C 6.697874 6.029028 4.238289 3.775880 4.564687 18 C 8.082399 7.396365 5.501495 4.691272 5.555090 19 C 8.758130 8.266653 6.599940 6.026911 6.857095 20 C 8.222770 7.981610 6.685325 6.564167 7.306154 21 C 6.867271 6.738317 5.696170 5.949643 6.590720 22 C 5.988395 5.641672 4.380294 4.593927 5.225193 23 H 4.921845 4.680834 3.746649 4.428675 4.908376 24 H 6.641129 6.769448 6.114299 6.688299 7.241475 25 H 8.976073 8.857033 7.694636 7.643477 8.375076 26 H 9.838364 9.311257 7.561314 6.808640 7.668242 27 H 8.756988 7.911681 5.800262 4.580701 5.491782 28 O 6.442018 4.953185 2.676589 2.747603 3.582486 29 H 6.533746 4.866683 2.431514 2.269515 3.054713 30 H 7.317094 6.315294 4.036008 2.371666 3.301154 16 17 18 19 20 16 H 0.000000 17 C 2.872745 0.000000 18 C 3.801443 1.399367 0.000000 19 C 4.929049 2.432501 1.390560 0.000000 20 C 5.293754 2.811250 2.407473 1.391552 0.000000 21 C 4.670915 2.423816 2.767727 2.403195 1.390954 22 C 3.465767 1.396534 2.398602 2.782461 2.416961 23 H 3.405997 2.154900 3.385904 3.861360 3.384938 24 H 5.367698 3.400045 3.851331 3.387298 2.148834 25 H 6.313674 3.895024 3.391727 2.151806 1.083777 26 H 5.764058 3.409793 2.147490 1.083539 2.151312 27 H 3.971477 2.147861 1.084509 2.143422 3.387442 28 O 3.366613 2.392895 3.251069 4.452016 4.933717 29 H 3.492310 3.226405 4.042377 5.316589 5.868160 30 H 2.344065 2.116518 2.510175 3.896929 4.729374 21 22 23 24 25 21 C 0.000000 22 C 1.392891 0.000000 23 H 2.134358 1.079167 0.000000 24 H 1.083629 2.144662 2.446806 0.000000 25 H 2.151749 3.399428 4.277081 2.479841 0.000000 26 H 3.388378 3.865965 4.944885 4.287334 2.482765 27 H 3.852228 3.381865 4.286040 4.935837 4.284147 28 O 4.416792 3.205526 3.296017 5.209066 5.978336 29 H 5.343194 4.078838 4.057615 6.119073 6.922473 30 H 4.532222 3.416531 3.828597 5.500053 5.787102 26 27 28 29 30 26 H 0.000000 27 H 2.465112 0.000000 28 O 5.259465 3.357787 0.000000 29 H 6.074664 3.971430 0.971001 0.000000 30 H 4.547465 2.218168 2.054651 2.283783 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.723145 1.410176 0.021072 2 6 0 0.610819 1.257165 0.786189 3 6 0 1.641744 0.233350 0.359560 4 6 0 2.333643 0.344026 -0.853153 5 6 0 3.306146 -0.586804 -1.198631 6 6 0 3.610576 -1.639147 -0.336286 7 6 0 2.941090 -1.748905 0.876873 8 6 0 1.968657 -0.813627 1.222254 9 1 0 1.452926 -0.903387 2.172160 10 1 0 3.178536 -2.555752 1.560136 11 1 0 4.371120 -2.362061 -0.606787 12 1 0 3.827701 -0.494395 -2.143902 13 1 0 2.104470 1.156191 -1.528669 14 8 0 1.157228 2.598049 0.710974 15 1 0 2.060495 2.579680 1.054539 16 1 0 0.344459 1.044620 1.828839 17 6 0 -1.748140 0.290207 0.010995 18 6 0 -3.082699 0.648154 0.232475 19 6 0 -4.103164 -0.294992 0.179711 20 6 0 -3.802520 -1.625985 -0.093210 21 6 0 -2.480141 -1.997751 -0.311971 22 6 0 -1.461352 -1.049287 -0.260694 23 1 0 -0.445991 -1.365205 -0.444650 24 1 0 -2.235635 -3.031840 -0.524408 25 1 0 -4.592467 -2.366883 -0.133530 26 1 0 -5.129362 0.008498 0.349614 27 1 0 -3.323495 1.683670 0.446681 28 8 0 -0.485577 1.805528 -1.343879 29 1 0 0.128748 2.556802 -1.311703 30 1 0 -1.183811 2.261969 0.533812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8942007 0.3501165 0.2875091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1038.1204220860 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999973 -0.002552 0.005484 0.004206 Ang= -0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 15241548. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1634 168. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 168. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1239 1206. Error on total polarization charges = 0.01598 SCF Done: E(RB3LYP) = -692.569403920 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002015879 0.007502990 0.000433236 2 6 -0.001700643 -0.005213675 0.000084604 3 6 0.000284826 0.002698395 -0.001538675 4 6 0.000755402 -0.001006030 -0.000942359 5 6 0.000590906 -0.000685827 0.000143142 6 6 -0.000335611 0.000745839 0.000081741 7 6 -0.000351519 -0.000324426 -0.000290805 8 6 0.001215242 -0.000404010 -0.000562538 9 1 -0.000116338 -0.000000795 0.000087172 10 1 0.000036001 0.000058745 -0.000010766 11 1 0.000010116 0.000032177 -0.000094533 12 1 -0.000155568 0.000103157 0.000012784 13 1 0.000006339 0.000359994 0.000191825 14 8 0.001861343 -0.001143090 0.001668639 15 1 0.000444706 0.000435511 -0.001668191 16 1 0.000148152 0.000462981 -0.000561106 17 6 -0.002781476 -0.001750059 0.001479936 18 6 -0.000193443 -0.000505338 0.000326189 19 6 0.000329944 -0.000050920 0.000552504 20 6 -0.000290670 -0.000092998 -0.000060137 21 6 -0.000268264 -0.000226683 0.000608441 22 6 -0.000496289 0.001281735 0.000061724 23 1 -0.000224828 0.000845875 0.002281403 24 1 0.000029227 0.000039171 0.000005924 25 1 0.000008162 0.000151803 0.000139881 26 1 -0.000165986 -0.000083288 0.000068318 27 1 0.000164408 0.000182320 -0.000101555 28 8 0.000459426 -0.000411533 0.001921940 29 1 0.002028012 -0.002101289 -0.002227292 30 1 0.000724305 -0.000900732 -0.002091447 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502990 RMS 0.001349142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011883923 RMS 0.001867627 Search for a local minimum. Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.55D-03 DEPred=-2.63D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 2.1680D+00 2.1715D+00 Trust test= 9.69D-01 RLast= 7.24D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00309 0.00369 0.00517 0.00888 Eigenvalues --- 0.01134 0.01173 0.01755 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01774 0.01781 0.01787 0.03203 0.03961 Eigenvalues --- 0.05299 0.05891 0.07897 0.08918 0.14268 Eigenvalues --- 0.15911 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16031 Eigenvalues --- 0.16199 0.19097 0.19388 0.20781 0.21978 Eigenvalues --- 0.21996 0.22002 0.22061 0.23227 0.23447 Eigenvalues --- 0.23745 0.24974 0.27753 0.28325 0.29515 Eigenvalues --- 0.32163 0.34314 0.34741 0.34759 0.34807 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34817 0.34881 0.35924 0.37984 Eigenvalues --- 0.38242 0.38320 0.38499 0.39843 0.40165 Eigenvalues --- 0.41604 0.41721 0.41779 0.41789 0.41793 Eigenvalues --- 0.41814 0.42052 0.49096 0.67047 RFO step: Lambda=-2.86530058D-03 EMin= 1.75336914D-03 Quartic linear search produced a step of 0.09111. Iteration 1 RMS(Cart)= 0.16921849 RMS(Int)= 0.00524488 Iteration 2 RMS(Cart)= 0.01085973 RMS(Int)= 0.00023892 Iteration 3 RMS(Cart)= 0.00003935 RMS(Int)= 0.00023826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92039 -0.00212 -0.00367 -0.01350 -0.01716 2.90323 R2 2.86905 -0.00588 0.00108 -0.00940 -0.00832 2.86074 R3 2.72267 -0.00222 0.00356 0.01674 0.02030 2.74297 R4 2.07067 0.00044 -0.00088 -0.00451 -0.00540 2.06527 R5 2.86156 -0.00051 0.00147 0.00977 0.01124 2.87279 R6 2.73990 -0.00227 0.00299 0.02281 0.02580 2.76570 R7 2.07289 -0.00042 -0.00017 -0.00255 -0.00272 2.07016 R8 2.64673 -0.00062 0.00025 -0.00033 -0.00007 2.64665 R9 2.63701 0.00052 0.00063 0.00516 0.00581 2.64282 R10 2.62635 0.00008 0.00071 0.00473 0.00544 2.63180 R11 2.04270 0.00022 -0.00024 -0.00217 -0.00240 2.04030 R12 2.63462 -0.00070 0.00041 -0.00038 0.00003 2.63465 R13 2.04763 0.00006 0.00007 0.00044 0.00051 2.04814 R14 2.62666 0.00020 0.00058 0.00254 0.00310 2.62976 R15 2.04772 -0.00006 0.00011 0.00053 0.00064 2.04836 R16 2.63185 -0.00034 0.00031 0.00048 0.00079 2.63264 R17 2.04774 -0.00004 0.00011 0.00037 0.00048 2.04823 R18 2.04960 -0.00000 0.00009 -0.00012 -0.00003 2.04957 R19 1.82656 -0.00177 0.00155 0.01049 0.01204 1.83860 R20 2.64442 -0.00108 -0.00009 -0.00542 -0.00553 2.63889 R21 2.63907 -0.00110 0.00082 0.00665 0.00746 2.64653 R22 2.62778 -0.00018 0.00096 0.00598 0.00694 2.63472 R23 2.04942 -0.00010 -0.00008 0.00038 0.00030 2.04973 R24 2.62965 0.00042 0.00017 -0.00231 -0.00213 2.62752 R25 2.04759 -0.00000 0.00008 0.00017 0.00024 2.04783 R26 2.62852 0.00033 0.00084 0.00537 0.00623 2.63475 R27 2.04804 -0.00014 0.00015 0.00061 0.00075 2.04879 R28 2.63218 -0.00085 0.00015 -0.00193 -0.00178 2.63040 R29 2.04776 0.00002 0.00006 0.00024 0.00030 2.04806 R30 2.03933 0.00223 0.00032 -0.00205 -0.00173 2.03760 R31 1.83493 -0.00352 0.00134 0.00510 0.00644 1.84136 A1 2.10947 -0.01188 -0.00184 -0.04382 -0.04601 2.06346 A2 1.93251 0.00477 0.00032 0.01443 0.01289 1.94540 A3 1.78052 0.00394 -0.00041 0.03099 0.03073 1.81125 A4 1.88331 0.00267 0.00293 -0.03393 -0.03174 1.85157 A5 1.86786 0.00219 0.00214 0.02450 0.02748 1.89535 A6 1.87478 -0.00088 -0.00378 0.02057 0.01650 1.89128 A7 2.11194 -0.00742 -0.00221 -0.02112 -0.02321 2.08873 A8 1.78038 0.00335 0.00098 0.02629 0.02700 1.80738 A9 1.85478 0.00147 0.00202 0.02177 0.02351 1.87828 A10 1.93274 0.00173 0.00047 -0.01442 -0.01378 1.91896 A11 1.87770 0.00194 -0.00036 -0.01237 -0.01260 1.86511 A12 1.89654 -0.00076 -0.00080 0.00419 0.00278 1.89933 A13 2.12568 0.00111 0.00106 0.00973 0.01068 2.13636 A14 2.08586 -0.00091 -0.00115 -0.00920 -0.01047 2.07539 A15 2.07014 -0.00017 0.00009 0.00082 0.00083 2.07097 A16 2.10364 0.00006 -0.00024 -0.00180 -0.00202 2.10162 A17 2.08948 0.00030 0.00029 0.00403 0.00431 2.09379 A18 2.09004 -0.00037 -0.00005 -0.00222 -0.00228 2.08776 A19 2.09969 0.00018 0.00018 0.00136 0.00154 2.10122 A20 2.09041 -0.00023 -0.00004 0.00022 0.00019 2.09060 A21 2.09308 0.00004 -0.00015 -0.00158 -0.00172 2.09136 A22 2.08780 -0.00005 -0.00003 0.00033 0.00028 2.08809 A23 2.09719 -0.00000 0.00004 -0.00031 -0.00027 2.09691 A24 2.09816 0.00006 -0.00001 0.00003 0.00002 2.09818 A25 2.09407 -0.00006 -0.00013 -0.00054 -0.00068 2.09340 A26 2.09854 -0.00001 0.00006 -0.00033 -0.00027 2.09827 A27 2.09054 0.00008 0.00007 0.00091 0.00098 2.09152 A28 2.11077 0.00004 0.00012 0.00013 0.00026 2.11102 A29 2.08534 -0.00004 0.00002 0.00011 0.00012 2.08546 A30 2.08705 0.00000 -0.00014 -0.00021 -0.00036 2.08669 A31 1.89248 -0.00015 -0.00149 -0.01670 -0.01820 1.87428 A32 2.04217 0.00555 0.00233 0.01797 0.02032 2.06249 A33 2.17754 -0.00761 -0.00297 -0.02601 -0.02897 2.14857 A34 2.06233 0.00207 0.00067 0.00805 0.00869 2.07102 A35 2.11808 -0.00153 -0.00050 -0.00606 -0.00661 2.11147 A36 2.07973 0.00084 0.00044 0.00395 0.00440 2.08413 A37 2.08537 0.00069 0.00006 0.00213 0.00221 2.08758 A38 2.09166 0.00014 0.00003 0.00035 0.00035 2.09201 A39 2.09335 -0.00023 0.00007 0.00025 0.00033 2.09368 A40 2.09818 0.00008 -0.00010 -0.00060 -0.00069 2.09748 A41 2.08505 0.00037 0.00029 0.00442 0.00469 2.08974 A42 2.09867 -0.00008 -0.00007 -0.00159 -0.00166 2.09701 A43 2.09946 -0.00029 -0.00022 -0.00282 -0.00304 2.09643 A44 2.10317 -0.00059 -0.00020 -0.00342 -0.00362 2.09954 A45 2.09486 0.00030 -0.00027 -0.00230 -0.00257 2.09229 A46 2.08516 0.00028 0.00047 0.00572 0.00619 2.09135 A47 2.10607 -0.00047 -0.00027 -0.00326 -0.00355 2.10252 A48 2.10269 -0.00078 -0.00050 -0.00528 -0.00579 2.09690 A49 2.07437 0.00126 0.00077 0.00861 0.00938 2.08375 A50 1.86005 -0.00171 0.00202 -0.02739 -0.02537 1.83468 D1 1.14298 -0.00163 0.01569 -0.09667 -0.08088 1.06210 D2 -2.98681 -0.00126 0.01573 -0.10707 -0.09148 -3.07830 D3 -1.00132 -0.00018 0.01595 -0.08375 -0.06744 -1.06877 D4 -1.08271 0.00052 0.01268 -0.02001 -0.00715 -1.08986 D5 1.07068 0.00090 0.01272 -0.03041 -0.01776 1.05293 D6 3.05617 0.00197 0.01294 -0.00709 0.00628 3.06246 D7 -3.07347 -0.00239 0.01710 -0.06509 -0.04828 -3.12175 D8 -0.92008 -0.00202 0.01714 -0.07549 -0.05889 -0.97897 D9 1.06541 -0.00094 0.01736 -0.05217 -0.03484 1.03056 D10 2.34962 -0.00049 -0.01756 -0.09916 -0.11744 2.23218 D11 -0.84429 -0.00025 -0.01689 -0.09861 -0.11626 -0.96055 D12 -1.68592 -0.00138 -0.01570 -0.15199 -0.16690 -1.85282 D13 1.40335 -0.00114 -0.01503 -0.15144 -0.16571 1.23764 D14 0.32702 0.00001 -0.01762 -0.13250 -0.15015 0.17687 D15 -2.86689 0.00025 -0.01696 -0.13195 -0.14897 -3.01586 D16 -0.85708 -0.00572 -0.00790 -0.07861 -0.08676 -0.94384 D17 3.08178 0.00413 -0.00811 -0.00274 -0.01076 3.07103 D18 1.07340 0.00070 -0.01025 -0.02470 -0.03480 1.03860 D19 1.17412 0.00047 -0.00396 -0.00608 -0.01005 1.16407 D20 -2.02734 0.00109 -0.00407 0.02055 0.01647 -2.01087 D21 -0.90544 -0.00007 -0.00405 -0.01361 -0.01774 -0.92318 D22 2.17629 0.00054 -0.00416 0.01302 0.00878 2.18506 D23 -2.97570 -0.00131 -0.00314 -0.00302 -0.00607 -2.98177 D24 0.10603 -0.00069 -0.00325 0.02360 0.02044 0.12647 D25 -3.00053 0.00299 0.00741 0.05054 0.05801 -2.94252 D26 -0.73046 -0.00279 0.00565 0.03379 0.03937 -0.69109 D27 1.32834 0.00012 0.00500 0.01286 0.01786 1.34619 D28 3.10440 0.00030 -0.00005 0.01529 0.01540 3.11979 D29 -0.04452 0.00039 -0.00027 0.01719 0.01704 -0.02747 D30 0.02215 -0.00029 0.00010 -0.01077 -0.01068 0.01147 D31 -3.12677 -0.00020 -0.00012 -0.00887 -0.00903 -3.13580 D32 -3.10799 -0.00032 -0.00024 -0.01115 -0.01123 -3.11922 D33 0.04083 -0.00045 0.00003 -0.01479 -0.01463 0.02620 D34 -0.02435 0.00032 -0.00031 0.01496 0.01464 -0.00971 D35 3.12446 0.00020 -0.00004 0.01132 0.01124 3.13571 D36 -0.00691 0.00008 0.00014 0.00008 0.00025 -0.00666 D37 3.13211 0.00013 -0.00026 0.00335 0.00309 3.13521 D38 -3.14118 -0.00002 0.00036 -0.00184 -0.00142 3.14059 D39 -0.00216 0.00004 -0.00004 0.00143 0.00142 -0.00073 D40 -0.00663 0.00010 -0.00018 0.00664 0.00644 -0.00018 D41 -3.13871 -0.00002 0.00035 0.00130 0.00164 -3.13707 D42 3.13754 0.00005 0.00022 0.00336 0.00360 3.14114 D43 0.00546 -0.00007 0.00075 -0.00198 -0.00121 0.00425 D44 0.00451 -0.00007 -0.00002 -0.00250 -0.00253 0.00198 D45 -3.12823 -0.00012 0.00029 -0.00844 -0.00813 -3.13637 D46 3.13659 0.00005 -0.00055 0.00284 0.00227 3.13886 D47 0.00385 -0.00000 -0.00024 -0.00311 -0.00333 0.00052 D48 0.01123 -0.00014 0.00027 -0.00847 -0.00817 0.00306 D49 -3.13760 -0.00002 -0.00000 -0.00483 -0.00477 3.14082 D50 -3.13917 -0.00009 -0.00004 -0.00256 -0.00260 3.14142 D51 -0.00481 0.00003 -0.00031 0.00108 0.00081 -0.00401 D52 3.08779 0.00016 0.00000 0.01794 0.01796 3.10575 D53 -0.05072 0.00010 0.00038 0.01042 0.01083 -0.03990 D54 -0.00506 0.00025 -0.00048 0.01852 0.01802 0.01297 D55 3.13962 0.00018 -0.00010 0.01099 0.01089 -3.13268 D56 -3.08586 -0.00056 0.00080 -0.01627 -0.01546 -3.10132 D57 0.04476 -0.00038 0.00010 -0.00931 -0.00924 0.03552 D58 0.00287 -0.00022 0.00152 -0.01545 -0.01396 -0.01109 D59 3.13348 -0.00004 0.00082 -0.00850 -0.00773 3.12575 D60 0.00422 -0.00013 -0.00066 -0.01064 -0.01126 -0.00704 D61 -3.13581 -0.00013 0.00027 -0.00666 -0.00636 3.14102 D62 -3.14047 -0.00007 -0.00104 -0.00309 -0.00411 3.13861 D63 0.00270 -0.00007 -0.00011 0.00089 0.00079 0.00349 D64 -0.00108 -0.00002 0.00078 -0.00067 0.00013 -0.00095 D65 3.13902 0.00006 0.00064 0.00616 0.00680 -3.13737 D66 3.13893 -0.00002 -0.00016 -0.00465 -0.00478 3.13415 D67 -0.00415 0.00006 -0.00029 0.00217 0.00188 -0.00226 D68 -0.00106 0.00004 0.00025 0.00358 0.00381 0.00276 D69 3.14069 0.00006 -0.00008 0.00592 0.00580 -3.13670 D70 -3.14116 -0.00004 0.00038 -0.00325 -0.00285 3.13917 D71 0.00059 -0.00002 0.00005 -0.00091 -0.00087 -0.00028 D72 0.00013 0.00008 -0.00143 0.00470 0.00324 0.00337 D73 -3.13066 -0.00008 -0.00074 -0.00206 -0.00285 -3.13351 D74 3.14157 0.00006 -0.00110 0.00237 0.00125 -3.14037 D75 0.01078 -0.00010 -0.00041 -0.00439 -0.00483 0.00595 Item Value Threshold Converged? Maximum Force 0.011884 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.705525 0.001800 NO RMS Displacement 0.174675 0.001200 NO Predicted change in Energy=-1.695996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616739 0.474979 -0.050957 2 6 0 0.415111 -0.090133 1.363357 3 6 0 1.534892 0.022067 2.385394 4 6 0 1.960715 1.253039 2.900098 5 6 0 2.973461 1.305748 3.854638 6 6 0 3.570279 0.132971 4.315270 7 6 0 3.148719 -1.095730 3.816109 8 6 0 2.137088 -1.147659 2.859694 9 1 0 1.813868 -2.108596 2.474399 10 1 0 3.602790 -2.013645 4.171124 11 1 0 4.355276 0.178389 5.061365 12 1 0 3.299132 2.264317 4.241635 13 1 0 1.506534 2.168917 2.552828 14 8 0 -0.774480 0.611996 1.846934 15 1 0 -0.848955 0.434983 2.800737 16 1 0 0.180816 -1.155678 1.264364 17 6 0 1.732682 -0.097781 -0.898493 18 6 0 1.421024 -0.545208 -2.184078 19 6 0 2.410808 -1.043812 -3.030009 20 6 0 3.731409 -1.091852 -2.597597 21 6 0 4.057506 -0.639445 -1.319740 22 6 0 3.067201 -0.144084 -0.476273 23 1 0 3.336832 0.208934 0.506226 24 1 0 5.086802 -0.671572 -0.981939 25 1 0 4.505401 -1.475028 -3.252997 26 1 0 2.150358 -1.387130 -4.024310 27 1 0 0.392578 -0.507030 -2.526638 28 8 0 0.828453 1.910721 -0.024039 29 1 0 0.068415 2.270514 0.468261 30 1 0 -0.335814 0.276701 -0.548695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536323 0.000000 3 C 2.642715 1.520217 0.000000 4 C 3.334722 2.560190 1.400548 0.000000 5 C 4.636592 3.834073 2.424045 1.392688 0.000000 6 C 5.282453 4.326506 2.807048 2.418256 1.394195 7 C 4.881829 3.807865 2.429167 2.786960 2.408173 8 C 3.662827 2.514476 1.398520 2.407507 2.776443 9 H 3.805969 2.695390 2.150692 3.391662 3.861018 10 H 5.738966 4.663127 3.407222 3.870807 3.393316 11 H 6.340383 5.410385 3.890992 3.399981 2.153263 12 H 5.368734 4.705900 3.403800 2.147968 1.083827 13 H 3.231231 2.776572 2.153555 1.079680 2.142812 14 O 2.357171 1.463544 2.443595 3.000230 4.308042 15 H 3.206558 1.984861 2.454738 2.928025 4.059532 16 H 2.139893 1.095482 2.115967 3.412563 4.535086 17 C 1.513837 2.617636 3.292021 4.038070 5.108980 18 C 2.497571 3.715272 4.605957 5.419760 6.504013 19 C 3.794755 4.918737 5.588374 6.375286 7.296258 20 C 4.317582 5.262170 5.558391 6.233660 6.924905 21 C 3.832836 4.557169 4.530916 5.077899 5.633216 22 C 2.562986 3.228115 3.250341 3.817871 4.568105 23 H 2.789290 3.059504 2.610206 2.952028 3.542160 24 H 4.707735 5.259579 4.943291 5.342916 5.636353 25 H 5.401600 6.321323 6.546500 7.195717 7.784473 26 H 4.648330 5.806913 6.591581 7.413088 8.367013 27 H 2.672750 3.912336 5.070788 5.916617 7.118132 28 O 1.451517 2.469643 3.141885 3.203926 4.473386 29 H 1.947868 2.548342 3.298707 3.244979 4.564824 30 H 1.092893 2.086719 3.489020 4.256930 5.603533 6 7 8 9 10 6 C 0.000000 7 C 1.391611 0.000000 8 C 2.410965 1.393135 0.000000 9 H 3.390931 2.146605 1.084585 0.000000 10 H 2.151697 1.083875 2.148968 2.467415 0.000000 11 H 1.083947 2.151702 3.395013 4.287359 2.482696 12 H 2.149786 3.390223 3.860270 4.944846 4.289306 13 H 3.392686 3.866597 3.389902 4.289256 4.950454 14 O 5.019869 4.710146 3.549549 3.807214 5.608596 15 H 4.681308 4.399484 3.380042 3.696879 5.262297 16 H 4.738893 3.914518 2.524311 2.244793 4.571135 17 C 5.532932 5.022802 3.922978 3.927642 5.733137 18 C 6.879008 6.268193 5.129846 4.929494 6.877863 19 C 7.528766 6.885967 5.896975 5.638139 7.363269 20 C 7.022385 6.440122 5.685684 5.516872 6.832411 21 C 5.708534 5.235555 4.627521 4.646268 5.678449 22 C 4.825840 4.397365 3.605682 3.759869 5.037898 23 H 3.816947 3.562704 2.969602 3.400598 4.294423 24 H 5.568443 5.192045 4.866786 4.972263 5.527885 25 H 7.793509 7.208100 6.563616 6.359939 7.498159 26 H 8.595085 7.909096 6.888180 6.547286 8.346689 27 H 7.570938 6.940701 5.697920 5.440170 7.578613 28 O 5.432091 5.400845 4.402514 4.834061 6.379420 29 H 5.624200 5.659325 4.656422 5.123260 6.675105 30 H 6.239902 5.751266 4.445353 4.410201 6.560106 11 12 13 14 15 11 H 0.000000 12 H 2.477598 0.000000 13 H 4.286057 2.464665 0.000000 14 O 6.069183 5.005904 2.850494 0.000000 15 H 5.679815 4.757023 2.935355 0.972944 0.000000 16 H 5.798541 5.503127 3.804024 2.092045 2.439482 17 C 6.517222 5.869769 4.135297 3.785105 4.542355 18 C 7.850469 7.260200 5.460042 4.733753 5.564347 19 C 8.411009 8.038012 6.504415 6.055769 6.841820 20 C 7.788609 7.630585 6.489188 6.554388 7.242443 21 C 6.440188 6.319482 5.421359 5.911178 6.496621 22 C 5.694608 5.302154 4.118386 4.552742 5.139104 23 H 4.667703 4.263718 3.373440 4.343137 4.778774 24 H 6.146469 6.253074 5.777653 6.633604 7.125048 25 H 8.478498 8.462109 7.481921 7.631652 8.304515 26 H 9.479557 9.109258 7.504580 6.857309 7.674454 27 H 8.587815 7.870066 5.848296 4.662873 5.550651 28 O 6.426569 4.942191 2.677070 2.785071 3.601508 29 H 6.621991 4.967486 2.534547 2.315576 3.106636 30 H 7.313602 6.333302 4.073595 2.458433 3.392207 16 17 18 19 20 16 H 0.000000 17 C 2.864505 0.000000 18 C 3.715177 1.396442 0.000000 19 C 4.840147 2.428619 1.394231 0.000000 20 C 5.246478 2.805360 2.409917 1.390422 0.000000 21 C 4.687517 2.423975 2.776148 2.408349 1.394249 22 C 3.519142 1.400484 2.405701 2.786024 2.416496 23 H 3.520991 2.154207 3.387741 3.864176 3.388430 24 H 5.417466 3.403868 3.859927 3.390294 2.150366 25 H 6.261835 3.889533 3.394192 2.150114 1.084175 26 H 5.648251 3.406993 2.151096 1.083667 2.149982 27 H 3.851920 2.148073 1.084668 2.148201 3.390405 28 O 3.388543 2.369891 3.323928 4.502108 4.905691 29 H 3.519262 3.201034 4.097894 5.358121 5.841448 30 H 2.367657 2.131026 2.537023 3.929963 4.755338 21 22 23 24 25 21 C 0.000000 22 C 1.391949 0.000000 23 H 2.138521 1.078252 0.000000 24 H 1.083786 2.147727 2.460147 0.000000 25 H 2.153205 3.398533 4.281710 2.478159 0.000000 26 H 3.392778 3.869668 4.947818 4.288443 2.479693 27 H 3.860807 3.389592 4.287132 4.944583 4.287182 28 O 4.313812 3.072252 3.077210 5.071425 5.950581 29 H 5.251443 3.964233 3.864466 5.995261 6.896643 30 H 4.553580 3.429696 3.821750 5.521927 5.815425 26 27 28 29 30 26 H 0.000000 27 H 2.471312 0.000000 28 O 5.350273 3.506924 0.000000 29 H 6.155975 4.097469 0.974406 0.000000 30 H 4.585769 2.248788 2.073838 2.274399 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.727691 1.512897 -0.009296 2 6 0 0.589941 1.358751 0.765542 3 6 0 1.572558 0.268322 0.369955 4 6 0 2.253023 0.279217 -0.854130 5 6 0 3.164047 -0.727764 -1.163332 6 6 0 3.415594 -1.754724 -0.254565 7 6 0 2.750656 -1.770184 0.967810 8 6 0 1.837857 -0.763771 1.275636 9 1 0 1.322596 -0.782325 2.229829 10 1 0 2.942602 -2.561381 1.683316 11 1 0 4.128579 -2.534156 -0.497623 12 1 0 3.680530 -0.712508 -2.116062 13 1 0 2.068417 1.069039 -1.566738 14 8 0 1.221629 2.672261 0.632795 15 1 0 2.139146 2.586534 0.944939 16 1 0 0.337844 1.192578 1.818592 17 6 0 -1.696018 0.349271 -0.013791 18 6 0 -3.021866 0.593476 0.350271 19 6 0 -3.972301 -0.426303 0.325641 20 6 0 -3.604304 -1.706173 -0.074089 21 6 0 -2.285886 -1.961175 -0.449159 22 6 0 -1.338362 -0.941879 -0.421673 23 1 0 -0.324621 -1.153525 -0.721943 24 1 0 -1.997485 -2.956842 -0.765491 25 1 0 -4.340468 -2.501717 -0.098736 26 1 0 -4.996564 -0.218471 0.612041 27 1 0 -3.314071 1.591028 0.660126 28 8 0 -0.489072 1.842977 -1.402497 29 1 0 0.081917 2.632305 -1.382485 30 1 0 -1.212365 2.367768 0.468932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8472232 0.3774652 0.3030332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1045.3038407680 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999966 0.008051 0.001126 0.000993 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14985675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1854 501. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1184 1152. Error on total polarization charges = 0.01566 SCF Done: E(RB3LYP) = -692.570658614 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.006812181 0.011819887 -0.001621804 2 6 -0.003296777 0.002492343 0.011278606 3 6 0.000783684 -0.000536217 -0.002470653 4 6 0.001268148 -0.002159559 0.001085274 5 6 -0.000707636 -0.001141486 -0.000479653 6 6 -0.000440400 0.000184100 -0.000643506 7 6 -0.000504936 0.000567146 -0.000622358 8 6 0.000400860 0.001603769 0.000671675 9 1 -0.000092553 0.000110172 0.000096525 10 1 -0.000127350 0.000197951 -0.000030056 11 1 -0.000177699 -0.000006586 -0.000243617 12 1 -0.000306601 0.000037542 -0.000198429 13 1 -0.000607347 0.000813764 -0.000598616 14 8 0.006373653 -0.006130496 0.002638342 15 1 -0.000095451 0.001824404 -0.007709070 16 1 -0.001193919 0.000727005 -0.002606275 17 6 -0.001660110 -0.004183786 0.001040116 18 6 0.001835257 -0.002359878 -0.000388825 19 6 -0.000894762 0.001047624 0.001208174 20 6 0.000651312 0.000179934 0.000661822 21 6 -0.001578784 0.000057235 -0.001089269 22 6 -0.001803670 -0.000518778 -0.002833001 23 1 0.000491468 0.000989502 0.001491431 24 1 -0.000214217 0.000178415 0.000248417 25 1 -0.000217135 0.000023007 0.000280797 26 1 -0.000149607 0.000015845 0.000129701 27 1 0.000255312 0.000127716 0.000003532 28 8 -0.010154452 -0.005308977 0.006170846 29 1 0.005640373 -0.000472843 -0.002732188 30 1 -0.000288844 -0.000178756 -0.002737941 ------------------------------------------------------------------- Cartesian Forces: Max 0.011819887 RMS 0.002949448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008843762 RMS 0.001622061 Search for a local minimum. Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.25D-03 DEPred=-1.70D-03 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 3.6460D+00 1.2917D+00 Trust test= 7.40D-01 RLast= 4.31D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00315 0.00371 0.00543 0.00873 Eigenvalues --- 0.01138 0.01172 0.01755 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01771 0.01782 0.01790 0.04072 0.04467 Eigenvalues --- 0.05264 0.06101 0.08586 0.08787 0.15732 Eigenvalues --- 0.15948 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16026 Eigenvalues --- 0.17079 0.19166 0.19605 0.21954 0.21982 Eigenvalues --- 0.22001 0.22020 0.22855 0.23423 0.23434 Eigenvalues --- 0.24277 0.25065 0.27650 0.28721 0.30226 Eigenvalues --- 0.32164 0.33235 0.34747 0.34788 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34830 0.34919 0.35644 0.37553 Eigenvalues --- 0.38226 0.38296 0.38548 0.39030 0.40339 Eigenvalues --- 0.41567 0.41727 0.41779 0.41789 0.41795 Eigenvalues --- 0.41820 0.42035 0.47502 0.57899 RFO step: Lambda=-2.03665444D-03 EMin= 1.35596906D-03 Quartic linear search produced a step of -0.11285. Iteration 1 RMS(Cart)= 0.12614375 RMS(Int)= 0.00578088 Iteration 2 RMS(Cart)= 0.01206602 RMS(Int)= 0.00006493 Iteration 3 RMS(Cart)= 0.00008970 RMS(Int)= 0.00005383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90323 0.00051 0.00194 -0.00137 0.00056 2.90379 R2 2.86074 -0.00116 0.00094 -0.00734 -0.00640 2.85434 R3 2.74297 -0.00631 -0.00229 -0.01064 -0.01293 2.73004 R4 2.06527 0.00153 0.00061 0.00291 0.00352 2.06879 R5 2.87279 -0.00271 -0.00127 -0.00596 -0.00723 2.86556 R6 2.76570 -0.00884 -0.00291 -0.01333 -0.01624 2.74946 R7 2.07016 -0.00022 0.00031 -0.00017 0.00014 2.07030 R8 2.64665 -0.00180 0.00001 -0.00291 -0.00290 2.64375 R9 2.64282 -0.00169 -0.00066 -0.00147 -0.00212 2.64070 R10 2.63180 -0.00190 -0.00061 -0.00238 -0.00300 2.62880 R11 2.04030 0.00114 0.00027 0.00159 0.00186 2.04216 R12 2.63465 -0.00120 -0.00000 -0.00234 -0.00234 2.63230 R13 2.04814 -0.00013 -0.00006 -0.00015 -0.00021 2.04793 R14 2.62976 -0.00089 -0.00035 -0.00090 -0.00125 2.62851 R15 2.04836 -0.00030 -0.00007 -0.00060 -0.00067 2.04769 R16 2.63264 -0.00127 -0.00009 -0.00200 -0.00209 2.63056 R17 2.04823 -0.00023 -0.00005 -0.00050 -0.00055 2.04767 R18 2.04957 -0.00010 0.00000 -0.00033 -0.00033 2.04924 R19 1.83860 -0.00788 -0.00136 -0.00729 -0.00865 1.82995 R20 2.63889 -0.00029 0.00062 -0.00248 -0.00186 2.63704 R21 2.64653 -0.00253 -0.00084 -0.00160 -0.00244 2.64409 R22 2.63472 -0.00190 -0.00078 -0.00123 -0.00202 2.63270 R23 2.04973 -0.00024 -0.00003 -0.00039 -0.00042 2.04930 R24 2.62752 -0.00042 0.00024 -0.00190 -0.00166 2.62586 R25 2.04783 -0.00009 -0.00003 -0.00017 -0.00020 2.04764 R26 2.63475 -0.00148 -0.00070 -0.00100 -0.00170 2.63305 R27 2.04879 -0.00033 -0.00009 -0.00070 -0.00078 2.04801 R28 2.63040 -0.00122 0.00020 -0.00320 -0.00300 2.62740 R29 2.04806 -0.00013 -0.00003 -0.00017 -0.00020 2.04786 R30 2.03760 0.00181 0.00020 0.00262 0.00281 2.04042 R31 1.84136 -0.00595 -0.00073 -0.00761 -0.00834 1.83303 A1 2.06346 -0.00413 0.00519 -0.02705 -0.02190 2.04156 A2 1.94540 -0.00221 -0.00146 0.00630 0.00515 1.95055 A3 1.81125 0.00242 -0.00347 0.01033 0.00661 1.81786 A4 1.85157 0.00594 0.00358 0.01738 0.02114 1.87271 A5 1.89535 -0.00130 -0.00310 -0.00994 -0.01324 1.88211 A6 1.89128 -0.00082 -0.00186 0.00382 0.00202 1.89330 A7 2.08873 -0.00154 0.00262 -0.01120 -0.00859 2.08014 A8 1.80738 -0.00200 -0.00305 0.00163 -0.00136 1.80602 A9 1.87828 -0.00089 -0.00265 -0.00974 -0.01235 1.86593 A10 1.91896 0.00298 0.00156 0.00629 0.00780 1.92675 A11 1.86511 0.00168 0.00142 0.00863 0.00994 1.87504 A12 1.89933 -0.00033 -0.00031 0.00517 0.00485 1.90418 A13 2.13636 -0.00137 -0.00121 0.00093 -0.00027 2.13609 A14 2.07539 0.00131 0.00118 -0.00036 0.00083 2.07622 A15 2.07097 0.00006 -0.00009 -0.00055 -0.00064 2.07033 A16 2.10162 0.00030 0.00023 0.00062 0.00085 2.10247 A17 2.09379 -0.00045 -0.00049 0.00045 -0.00003 2.09376 A18 2.08776 0.00015 0.00026 -0.00108 -0.00082 2.08694 A19 2.10122 -0.00006 -0.00017 0.00027 0.00009 2.10132 A20 2.09060 -0.00032 -0.00002 -0.00170 -0.00172 2.08889 A21 2.09136 0.00037 0.00019 0.00143 0.00162 2.09298 A22 2.08809 -0.00018 -0.00003 -0.00044 -0.00047 2.08761 A23 2.09691 0.00009 0.00003 0.00003 0.00006 2.09697 A24 2.09818 0.00009 -0.00000 0.00041 0.00041 2.09858 A25 2.09340 -0.00009 0.00008 -0.00025 -0.00018 2.09322 A26 2.09827 0.00003 0.00003 -0.00001 0.00003 2.09829 A27 2.09152 0.00005 -0.00011 0.00027 0.00016 2.09168 A28 2.11102 -0.00003 -0.00003 0.00034 0.00030 2.11133 A29 2.08546 -0.00004 -0.00001 -0.00042 -0.00043 2.08503 A30 2.08669 0.00007 0.00004 0.00008 0.00013 2.08682 A31 1.87428 0.00147 0.00205 0.00597 0.00802 1.88230 A32 2.06249 0.00178 -0.00229 0.01349 0.01119 2.07368 A33 2.14857 -0.00146 0.00327 -0.01332 -0.01006 2.13851 A34 2.07102 -0.00031 -0.00098 -0.00002 -0.00099 2.07003 A35 2.11147 0.00026 0.00075 -0.00023 0.00052 2.11199 A36 2.08413 -0.00011 -0.00050 0.00043 -0.00007 2.08406 A37 2.08758 -0.00015 -0.00025 -0.00019 -0.00044 2.08714 A38 2.09201 -0.00002 -0.00004 0.00038 0.00034 2.09235 A39 2.09368 -0.00016 -0.00004 -0.00090 -0.00094 2.09274 A40 2.09748 0.00019 0.00008 0.00052 0.00060 2.09809 A41 2.08974 -0.00059 -0.00053 -0.00080 -0.00133 2.08841 A42 2.09701 0.00035 0.00019 0.00085 0.00104 2.09805 A43 2.09643 0.00024 0.00034 -0.00006 0.00028 2.09671 A44 2.09954 0.00046 0.00041 0.00042 0.00083 2.10037 A45 2.09229 0.00013 0.00029 0.00013 0.00042 2.09271 A46 2.09135 -0.00058 -0.00070 -0.00055 -0.00125 2.09010 A47 2.10252 0.00021 0.00040 0.00020 0.00060 2.10312 A48 2.09690 -0.00013 0.00065 -0.00173 -0.00109 2.09581 A49 2.08375 -0.00008 -0.00106 0.00150 0.00043 2.08419 A50 1.83468 0.00354 0.00286 0.00860 0.01146 1.84614 D1 1.06210 0.00147 0.00913 0.02274 0.03187 1.09398 D2 -3.07830 0.00274 0.01032 0.02511 0.03545 -3.04285 D3 -1.06877 0.00108 0.00761 0.02766 0.03521 -1.03356 D4 -1.08986 -0.00146 0.00081 0.01496 0.01580 -1.07406 D5 1.05293 -0.00019 0.00200 0.01733 0.01937 1.07230 D6 3.06246 -0.00185 -0.00071 0.01988 0.01913 3.08159 D7 -3.12175 -0.00082 0.00545 0.00173 0.00721 -3.11454 D8 -0.97897 0.00045 0.00664 0.00410 0.01079 -0.96818 D9 1.03056 -0.00121 0.00393 0.00665 0.01054 1.04110 D10 2.23218 -0.00084 0.01325 -0.22803 -0.21456 2.01762 D11 -0.96055 -0.00081 0.01312 -0.22455 -0.21121 -1.17175 D12 -1.85282 -0.00175 0.01883 -0.22448 -0.20575 -2.05857 D13 1.23764 -0.00172 0.01870 -0.22100 -0.20240 1.03524 D14 0.17687 -0.00026 0.01694 -0.21589 -0.19907 -0.02220 D15 -3.01586 -0.00023 0.01681 -0.21241 -0.19572 3.07160 D16 -0.94384 -0.00087 0.00979 -0.05828 -0.04838 -0.99222 D17 3.07103 0.00153 0.00121 -0.04107 -0.03990 3.03112 D18 1.03860 0.00039 0.00393 -0.04033 -0.03647 1.00213 D19 1.16407 -0.00017 0.00113 -0.00538 -0.00424 1.15983 D20 -2.01087 -0.00018 -0.00186 -0.00508 -0.00692 -2.01780 D21 -0.92318 0.00114 0.00200 -0.00474 -0.00268 -0.92586 D22 2.18506 0.00113 -0.00099 -0.00443 -0.00537 2.17969 D23 -2.98177 -0.00103 0.00069 -0.01921 -0.01859 -3.00036 D24 0.12647 -0.00104 -0.00231 -0.01890 -0.02127 0.10519 D25 -2.94252 -0.00027 -0.00655 0.02108 0.01452 -2.92800 D26 -0.69109 -0.00168 -0.00444 0.01226 0.00781 -0.68329 D27 1.34619 0.00184 -0.00202 0.02919 0.02719 1.37339 D28 3.11979 0.00006 -0.00174 0.00254 0.00078 3.12058 D29 -0.02747 0.00002 -0.00192 0.00119 -0.00075 -0.02823 D30 0.01147 0.00005 0.00120 0.00223 0.00344 0.01491 D31 -3.13580 0.00001 0.00102 0.00088 0.00190 -3.13390 D32 -3.11922 -0.00009 0.00127 -0.00287 -0.00162 -3.12084 D33 0.02620 -0.00006 0.00165 -0.00251 -0.00088 0.02533 D34 -0.00971 -0.00013 -0.00165 -0.00255 -0.00420 -0.01392 D35 3.13571 -0.00010 -0.00127 -0.00219 -0.00346 3.13225 D36 -0.00666 0.00008 -0.00003 0.00075 0.00072 -0.00594 D37 3.13521 0.00001 -0.00035 0.00017 -0.00017 3.13503 D38 3.14059 0.00012 0.00016 0.00209 0.00225 -3.14035 D39 -0.00073 0.00005 -0.00016 0.00152 0.00135 0.00062 D40 -0.00018 -0.00013 -0.00073 -0.00346 -0.00418 -0.00437 D41 -3.13707 -0.00007 -0.00019 -0.00296 -0.00314 -3.14021 D42 3.14114 -0.00006 -0.00041 -0.00288 -0.00329 3.13785 D43 0.00425 0.00000 0.00014 -0.00238 -0.00225 0.00201 D44 0.00198 0.00005 0.00029 0.00313 0.00342 0.00540 D45 -3.13637 0.00010 0.00092 0.00086 0.00178 -3.13459 D46 3.13886 -0.00001 -0.00026 0.00263 0.00238 3.14124 D47 0.00052 0.00004 0.00038 0.00036 0.00073 0.00125 D48 0.00306 0.00008 0.00092 -0.00012 0.00080 0.00386 D49 3.14082 0.00006 0.00054 -0.00048 0.00005 3.14087 D50 3.14142 0.00003 0.00029 0.00214 0.00244 -3.13933 D51 -0.00401 0.00001 -0.00009 0.00178 0.00169 -0.00232 D52 3.10575 -0.00012 -0.00203 0.00672 0.00471 3.11046 D53 -0.03990 0.00004 -0.00122 0.00888 0.00768 -0.03222 D54 0.01297 -0.00011 -0.00203 0.00382 0.00179 0.01475 D55 -3.13268 0.00004 -0.00123 0.00599 0.00475 -3.12792 D56 -3.10132 0.00003 0.00174 -0.00657 -0.00481 -3.10613 D57 0.03552 -0.00025 0.00104 -0.01304 -0.01197 0.02355 D58 -0.01109 0.00012 0.00158 -0.00271 -0.00113 -0.01222 D59 3.12575 -0.00016 0.00087 -0.00917 -0.00829 3.11745 D60 -0.00704 0.00008 0.00127 -0.00122 0.00005 -0.00699 D61 3.14102 0.00002 0.00072 -0.00176 -0.00105 3.13997 D62 3.13861 -0.00007 0.00046 -0.00339 -0.00292 3.13569 D63 0.00349 -0.00013 -0.00009 -0.00394 -0.00402 -0.00054 D64 -0.00095 -0.00006 -0.00001 -0.00255 -0.00256 -0.00352 D65 -3.13737 -0.00006 -0.00077 0.00004 -0.00073 -3.13810 D66 3.13415 -0.00001 0.00054 -0.00200 -0.00147 3.13269 D67 -0.00226 -0.00000 -0.00021 0.00058 0.00037 -0.00189 D68 0.00276 0.00007 -0.00043 0.00365 0.00322 0.00598 D69 -3.13670 0.00007 -0.00065 0.00436 0.00371 -3.13298 D70 3.13917 0.00007 0.00032 0.00107 0.00139 3.14056 D71 -0.00028 0.00007 0.00010 0.00178 0.00188 0.00160 D72 0.00337 -0.00010 -0.00037 -0.00100 -0.00136 0.00201 D73 -3.13351 0.00017 0.00032 0.00542 0.00576 -3.12775 D74 -3.14037 -0.00010 -0.00014 -0.00171 -0.00185 3.14097 D75 0.00595 0.00018 0.00055 0.00472 0.00527 0.01122 Item Value Threshold Converged? Maximum Force 0.008844 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.681736 0.001800 NO RMS Displacement 0.132622 0.001200 NO Predicted change in Energy=-1.357356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645217 0.557429 -0.053132 2 6 0 0.416370 -0.056669 1.336730 3 6 0 1.525849 0.013780 2.368009 4 6 0 1.958238 1.223421 2.922121 5 6 0 2.962887 1.239259 3.884200 6 6 0 3.546527 0.049532 4.313427 7 6 0 3.115579 -1.159739 3.777997 8 6 0 2.111052 -1.174062 2.814426 9 1 0 1.780095 -2.120156 2.400519 10 1 0 3.558173 -2.091617 4.109456 11 1 0 4.327901 0.066458 5.063989 12 1 0 3.292397 2.183987 4.300562 13 1 0 1.515487 2.154403 2.597965 14 8 0 -0.770208 0.632318 1.820678 15 1 0 -0.861379 0.438691 2.765101 16 1 0 0.178528 -1.114888 1.182314 17 6 0 1.746275 -0.043313 -0.894703 18 6 0 1.408248 -0.680040 -2.089535 19 6 0 2.390022 -1.217516 -2.919078 20 6 0 3.729274 -1.115251 -2.563009 21 6 0 4.080501 -0.470842 -1.378611 22 6 0 3.098518 0.062126 -0.551109 23 1 0 3.388239 0.569693 0.356789 24 1 0 5.124229 -0.381775 -1.101017 25 1 0 4.497566 -1.528610 -3.205972 26 1 0 2.107301 -1.709498 -3.842189 27 1 0 0.364898 -0.757752 -2.374847 28 8 0 0.890026 1.979161 0.023273 29 1 0 0.120577 2.355153 0.478760 30 1 0 -0.302747 0.396212 -0.576451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536621 0.000000 3 C 2.633057 1.516391 0.000000 4 C 3.319594 2.555280 1.399012 0.000000 5 C 4.619423 3.828026 2.421923 1.391102 0.000000 6 C 5.267105 4.320867 2.805187 2.415867 1.392954 7 C 4.871232 3.802930 2.427438 2.784136 2.406197 8 C 3.656449 2.510796 1.397397 2.404761 2.773834 9 H 3.804972 2.692465 2.149274 3.388704 3.858235 10 H 5.729738 4.658320 3.405242 3.867691 3.391141 11 H 6.323617 5.404414 3.888776 3.397273 2.151889 12 H 5.348635 4.698549 3.400772 2.145405 1.083718 13 H 3.214967 2.772654 2.152964 1.080663 2.141695 14 O 2.349511 1.454949 2.440090 3.001167 4.308422 15 H 3.197869 1.979462 2.457048 2.930989 4.064271 16 H 2.130908 1.095555 2.120151 3.414966 4.538155 17 C 1.510451 2.597714 3.270648 4.027119 5.095395 18 C 2.502095 3.621008 4.512750 5.389095 6.464218 19 C 3.795843 4.832677 5.496924 6.345410 7.255929 20 C 4.313786 5.225312 5.517674 6.220338 6.906343 21 C 3.823011 4.579352 4.560511 5.086337 5.645413 22 C 2.551860 3.282067 3.316154 3.835645 4.590861 23 H 2.773509 3.191334 2.796881 3.008852 3.615505 24 H 4.694861 5.311519 5.013876 5.365240 5.670233 25 H 5.397458 6.281632 6.502256 7.181601 7.764462 26 H 4.651193 5.693179 6.471038 7.374288 8.314101 27 H 2.683028 3.777561 4.943455 5.875513 7.064932 28 O 1.444676 2.468627 3.124865 3.180494 4.444206 29 H 1.946784 2.576915 3.320554 3.260035 4.573944 30 H 1.094756 2.093440 3.487099 4.246921 5.592182 6 7 8 9 10 6 C 0.000000 7 C 1.390948 0.000000 8 C 2.409310 1.392030 0.000000 9 H 3.389255 2.145546 1.084411 0.000000 10 H 2.150874 1.083583 2.147829 2.466342 0.000000 11 H 1.083593 2.151060 3.393205 4.285635 2.482116 12 H 2.149569 3.388929 3.857546 4.941950 4.288117 13 H 3.390932 3.864752 3.388249 4.287290 4.948319 14 O 5.018730 4.705519 3.542909 3.796890 5.602965 15 H 4.688112 4.404217 3.382122 3.695673 5.267085 16 H 4.743750 3.919930 2.530206 2.249356 4.576479 17 C 5.511274 4.995550 3.894778 3.895241 5.702642 18 C 6.789877 6.129683 4.978637 4.729988 6.711349 19 C 7.433172 6.736511 5.740452 5.429998 7.178364 20 C 6.976782 6.370789 5.615951 5.426393 6.745691 21 C 5.740663 5.291149 4.685596 4.721644 5.746182 22 C 4.885139 4.498267 3.718881 3.900346 5.154683 23 H 3.993822 3.843169 3.272899 3.741423 4.603690 24 H 5.656092 5.333356 5.003764 5.144508 5.703080 25 H 7.741858 7.128939 6.485857 6.258379 7.396953 26 H 8.466383 7.706237 6.678116 6.264751 8.091953 27 H 7.450334 6.751691 5.490985 5.163627 7.349992 28 O 5.402397 5.376219 4.384547 4.821609 6.355087 29 H 5.635397 5.675338 4.676824 5.145439 6.691246 30 H 6.232817 5.750405 4.448622 4.419580 6.561533 11 12 13 14 15 11 H 0.000000 12 H 2.477704 0.000000 13 H 4.283744 2.461122 0.000000 14 O 6.068771 5.006222 2.854001 0.000000 15 H 5.687887 4.759994 2.936170 0.968369 0.000000 16 H 5.803471 5.504746 3.805232 2.088142 2.449537 17 C 6.494832 5.860216 4.133031 3.763304 4.519552 18 C 7.762379 7.251620 5.478889 4.664516 5.474509 19 C 8.314645 8.031669 6.524754 5.989510 6.754592 20 C 7.741181 7.627872 6.498241 6.520433 7.202609 21 C 6.469697 6.318404 5.411503 5.914540 6.513046 22 C 5.748106 5.298924 4.098814 4.573569 5.178786 23 H 4.826380 4.262449 3.322856 4.409033 4.886346 24 H 6.232363 6.254262 5.756534 6.656507 7.172694 25 H 8.424089 8.460724 7.492868 7.595147 8.260888 26 H 9.349069 9.103190 7.533628 6.769950 7.555399 27 H 8.468824 7.860353 5.876509 4.563243 5.417960 28 O 6.394234 4.910045 2.655362 2.793032 3.599734 29 H 6.630537 4.969498 2.545015 2.358474 3.140767 30 H 7.305217 6.317155 4.058833 2.453669 3.388192 16 17 18 19 20 16 H 0.000000 17 C 2.814267 0.000000 18 C 3.522257 1.395459 0.000000 19 C 4.660756 2.427191 1.393164 0.000000 20 C 5.160933 2.804385 2.408474 1.389546 0.000000 21 C 4.711530 2.421891 2.773105 2.405884 1.393350 22 C 3.593947 1.399190 2.403035 2.783294 2.414914 23 H 3.717734 2.153614 3.386251 3.862882 3.388298 24 H 5.496455 3.401131 3.856767 3.388170 2.149723 25 H 6.171086 3.888145 3.392697 2.149611 1.083762 26 H 5.414734 3.405024 2.149478 1.083564 2.149471 27 H 3.579898 2.146964 1.084445 2.146788 3.388544 28 O 3.379755 2.380387 3.435674 4.596320 4.932095 29 H 3.541120 3.206546 4.179310 5.427675 5.858221 30 H 2.368186 2.119660 2.524924 3.917017 4.742164 21 22 23 24 25 21 C 0.000000 22 C 1.390361 0.000000 23 H 2.138586 1.079741 0.000000 24 H 1.083679 2.145450 2.458486 0.000000 25 H 2.152224 3.396480 4.280975 2.477655 0.000000 26 H 3.390723 3.866830 4.946406 4.287042 2.480093 27 H 3.857526 3.386871 4.285386 4.941178 4.285316 28 O 4.259920 2.980331 2.887715 4.976597 5.978864 29 H 5.207405 3.897016 3.725635 5.918024 6.915121 30 H 4.539615 3.417727 3.811090 5.507495 5.801924 26 27 28 29 30 26 H 0.000000 27 H 2.468781 0.000000 28 O 5.479941 3.676606 0.000000 29 H 6.256122 4.230005 0.969996 0.000000 30 H 4.572460 2.238662 2.070774 2.264978 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.707354 1.525607 -0.080413 2 6 0 0.578729 1.362495 0.744564 3 6 0 1.554225 0.259287 0.382925 4 6 0 2.269366 0.255721 -0.819487 5 6 0 3.173055 -0.764119 -1.099553 6 6 0 3.382673 -1.791565 -0.182635 7 6 0 2.685953 -1.791128 1.021241 8 6 0 1.781022 -0.770678 1.299687 9 1 0 1.240563 -0.776572 2.239802 10 1 0 2.846156 -2.581991 1.744444 11 1 0 4.088511 -2.583268 -0.404382 12 1 0 3.715791 -0.757658 -2.037552 13 1 0 2.116234 1.045635 -1.540888 14 8 0 1.220487 2.663481 0.632941 15 1 0 2.126288 2.577013 0.964280 16 1 0 0.272301 1.201905 1.784060 17 6 0 -1.684049 0.373576 -0.061655 18 6 0 -2.946229 0.571002 0.499801 19 6 0 -3.895477 -0.448685 0.508197 20 6 0 -3.592098 -1.681636 -0.056276 21 6 0 -2.339641 -1.887269 -0.631158 22 6 0 -1.393102 -0.868865 -0.635610 23 1 0 -0.431885 -1.040289 -1.096606 24 1 0 -2.101648 -2.844660 -1.079625 25 1 0 -4.327688 -2.477530 -0.055547 26 1 0 -4.869600 -0.276303 0.950329 27 1 0 -3.190079 1.533092 0.936768 28 8 0 -0.421391 1.823845 -1.464743 29 1 0 0.123458 2.626296 -1.454533 30 1 0 -1.203616 2.393271 0.366098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8367299 0.3801726 0.3079691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1046.6785948508 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.10D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.001006 0.001848 0.004639 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 15066243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 5.36D-15 for 1671 156. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1197 1165. Error on total polarization charges = 0.01554 SCF Done: E(RB3LYP) = -692.572399532 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003792982 0.009010602 -0.003059814 2 6 -0.003332484 0.001828920 0.007712532 3 6 0.001021250 -0.001333360 -0.002335917 4 6 0.000531890 -0.000297764 0.000301757 5 6 -0.000233880 -0.000172009 -0.000106994 6 6 -0.000090313 -0.000147466 -0.000051814 7 6 0.000115368 0.000247434 -0.000279424 8 6 0.000564587 0.000802891 -0.000123558 9 1 -0.000123273 -0.000019754 0.000047769 10 1 -0.000038892 0.000014765 0.000054932 11 1 -0.000033131 -0.000042101 -0.000007927 12 1 -0.000103049 0.000050065 -0.000059703 13 1 -0.000437887 0.000206541 -0.000344536 14 8 0.003572031 -0.003573590 0.000646532 15 1 -0.000228564 0.000900115 -0.003512061 16 1 -0.000929134 0.000391896 -0.001186846 17 6 0.000058669 -0.002253718 0.000032844 18 6 0.000803941 -0.001830819 0.000082629 19 6 -0.000786571 -0.000005327 0.000572459 20 6 0.000755070 0.000144036 0.000135204 21 6 -0.000356566 -0.000250955 -0.000490076 22 6 -0.001353660 -0.000210564 -0.000925257 23 1 -0.000081652 0.000831348 0.001398513 24 1 -0.000063482 0.000124766 0.000169583 25 1 -0.000039385 0.000028898 0.000051223 26 1 -0.000099839 0.000054185 -0.000010626 27 1 0.000015371 0.000184936 -0.000194259 28 8 -0.005804705 -0.004669352 0.002872280 29 1 0.002986781 -0.000175337 -0.000450947 30 1 -0.000081475 0.000160719 -0.000938501 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010602 RMS 0.001889310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116224 RMS 0.001155749 Search for a local minimum. Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.74D-03 DEPred=-1.36D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 3.6460D+00 1.5508D+00 Trust test= 1.28D+00 RLast= 5.17D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00345 0.00375 0.00534 0.00878 Eigenvalues --- 0.01143 0.01186 0.01744 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01770 Eigenvalues --- 0.01778 0.01784 0.01800 0.04008 0.04909 Eigenvalues --- 0.05269 0.06050 0.08240 0.08699 0.15234 Eigenvalues --- 0.15947 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16021 0.16025 Eigenvalues --- 0.16432 0.18725 0.19461 0.20538 0.21962 Eigenvalues --- 0.21997 0.22003 0.22050 0.23326 0.23447 Eigenvalues --- 0.23810 0.24831 0.27684 0.28493 0.29687 Eigenvalues --- 0.31682 0.32561 0.34761 0.34795 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34817 0.34853 0.34924 0.35882 0.36730 Eigenvalues --- 0.38210 0.38261 0.38540 0.39023 0.40275 Eigenvalues --- 0.41549 0.41723 0.41775 0.41792 0.41795 Eigenvalues --- 0.41819 0.42020 0.44737 0.55267 RFO step: Lambda=-2.05259617D-03 EMin= 9.55060429D-04 Quartic linear search produced a step of 1.34689. Iteration 1 RMS(Cart)= 0.18093726 RMS(Int)= 0.04416080 Iteration 2 RMS(Cart)= 0.13922863 RMS(Int)= 0.00801215 Iteration 3 RMS(Cart)= 0.01922044 RMS(Int)= 0.00027255 Iteration 4 RMS(Cart)= 0.00022998 RMS(Int)= 0.00025200 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00025200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90379 0.00110 0.00076 0.01462 0.01537 2.91917 R2 2.85434 -0.00002 -0.00862 0.00988 0.00126 2.85560 R3 2.73004 -0.00512 -0.01741 -0.01594 -0.03335 2.69669 R4 2.06879 0.00050 0.00474 -0.00013 0.00461 2.07339 R5 2.86556 -0.00116 -0.00974 0.00072 -0.00901 2.85655 R6 2.74946 -0.00494 -0.02187 -0.00926 -0.03114 2.71832 R7 2.07030 -0.00001 0.00019 0.00000 0.00019 2.07049 R8 2.64375 -0.00034 -0.00391 -0.00151 -0.00542 2.63833 R9 2.64070 -0.00061 -0.00286 -0.00059 -0.00345 2.63725 R10 2.62880 -0.00043 -0.00404 0.00103 -0.00300 2.62580 R11 2.04216 0.00046 0.00250 -0.00002 0.00249 2.04465 R12 2.63230 -0.00007 -0.00316 -0.00113 -0.00429 2.62801 R13 2.04793 -0.00001 -0.00028 -0.00005 -0.00032 2.04761 R14 2.62851 -0.00023 -0.00169 -0.00044 -0.00213 2.62639 R15 2.04769 -0.00003 -0.00090 0.00003 -0.00087 2.04682 R16 2.63056 -0.00017 -0.00281 -0.00102 -0.00383 2.62673 R17 2.04767 -0.00001 -0.00074 -0.00006 -0.00080 2.04687 R18 2.04924 0.00004 -0.00044 -0.00018 -0.00062 2.04862 R19 1.82995 -0.00359 -0.01165 -0.00125 -0.01289 1.81706 R20 2.63704 0.00021 -0.00250 -0.00033 -0.00274 2.63429 R21 2.64409 -0.00151 -0.00329 -0.00107 -0.00429 2.63980 R22 2.63270 -0.00059 -0.00272 0.00032 -0.00239 2.63031 R23 2.04930 0.00002 -0.00057 0.00033 -0.00024 2.04907 R24 2.62586 0.00055 -0.00223 0.00021 -0.00211 2.62376 R25 2.04764 0.00001 -0.00026 0.00000 -0.00026 2.04738 R26 2.63305 -0.00026 -0.00229 0.00040 -0.00197 2.63108 R27 2.04801 -0.00007 -0.00105 -0.00003 -0.00108 2.04693 R28 2.62740 -0.00011 -0.00404 -0.00042 -0.00446 2.62294 R29 2.04786 -0.00001 -0.00027 0.00004 -0.00024 2.04762 R30 2.04042 0.00155 0.00379 0.00148 0.00527 2.04569 R31 1.83303 -0.00265 -0.01123 0.00021 -0.01102 1.82201 A1 2.04156 -0.00505 -0.02949 -0.02971 -0.05931 1.98225 A2 1.95055 -0.00111 0.00694 -0.00597 0.00152 1.95208 A3 1.81786 0.00182 0.00890 0.00742 0.01569 1.83355 A4 1.87271 0.00451 0.02847 0.01274 0.04117 1.91388 A5 1.88211 0.00055 -0.01783 0.01698 -0.00132 1.88079 A6 1.89330 -0.00065 0.00272 0.00081 0.00333 1.89662 A7 2.08014 -0.00349 -0.01157 -0.01877 -0.03061 2.04953 A8 1.80602 0.00001 -0.00183 0.01606 0.01463 1.82065 A9 1.86593 0.00012 -0.01664 -0.00860 -0.02542 1.84051 A10 1.92675 0.00281 0.01050 0.01922 0.02979 1.95654 A11 1.87504 0.00135 0.01338 -0.00157 0.01083 1.88587 A12 1.90418 -0.00084 0.00653 -0.00657 -0.00028 1.90390 A13 2.13609 -0.00127 -0.00036 -0.00378 -0.00414 2.13195 A14 2.07622 0.00126 0.00112 0.00427 0.00539 2.08161 A15 2.07033 0.00001 -0.00086 -0.00039 -0.00126 2.06907 A16 2.10247 0.00014 0.00114 0.00041 0.00155 2.10402 A17 2.09376 -0.00045 -0.00004 -0.00284 -0.00288 2.09087 A18 2.08694 0.00031 -0.00111 0.00246 0.00134 2.08828 A19 2.10132 -0.00009 0.00012 -0.00029 -0.00017 2.10115 A20 2.08889 -0.00008 -0.00231 -0.00006 -0.00237 2.08651 A21 2.09298 0.00018 0.00219 0.00035 0.00254 2.09552 A22 2.08761 -0.00009 -0.00064 -0.00035 -0.00099 2.08662 A23 2.09697 0.00009 0.00008 0.00061 0.00069 2.09767 A24 2.09858 0.00000 0.00055 -0.00026 0.00029 2.09887 A25 2.09322 0.00002 -0.00024 0.00045 0.00020 2.09342 A26 2.09829 -0.00003 0.00004 -0.00089 -0.00085 2.09744 A27 2.09168 0.00001 0.00021 0.00044 0.00065 2.09232 A28 2.11133 0.00001 0.00041 0.00022 0.00062 2.11195 A29 2.08503 -0.00005 -0.00058 -0.00071 -0.00129 2.08374 A30 2.08682 0.00004 0.00017 0.00050 0.00067 2.08749 A31 1.88230 0.00105 0.01080 0.00403 0.01483 1.89714 A32 2.07368 0.00269 0.01508 0.01406 0.02837 2.10205 A33 2.13851 -0.00304 -0.01355 -0.01200 -0.02628 2.11223 A34 2.07003 0.00036 -0.00134 0.00044 -0.00127 2.06876 A35 2.11199 -0.00024 0.00070 -0.00081 0.00006 2.11205 A36 2.08406 0.00020 -0.00010 0.00177 0.00157 2.08563 A37 2.08714 0.00004 -0.00059 -0.00096 -0.00165 2.08549 A38 2.09235 0.00002 0.00046 0.00083 0.00130 2.09365 A39 2.09274 -0.00011 -0.00127 -0.00106 -0.00235 2.09038 A40 2.09809 0.00009 0.00081 0.00018 0.00097 2.09905 A41 2.08841 -0.00027 -0.00179 -0.00077 -0.00264 2.08577 A42 2.09805 0.00015 0.00140 0.00050 0.00193 2.09998 A43 2.09671 0.00012 0.00038 0.00030 0.00072 2.09742 A44 2.10037 0.00005 0.00112 -0.00009 0.00103 2.10140 A45 2.09271 0.00020 0.00056 0.00045 0.00101 2.09372 A46 2.09010 -0.00025 -0.00168 -0.00035 -0.00204 2.08806 A47 2.10312 0.00008 0.00081 0.00058 0.00154 2.10466 A48 2.09581 -0.00057 -0.00146 -0.00504 -0.00659 2.08922 A49 2.08419 0.00049 0.00058 0.00447 0.00495 2.08913 A50 1.84614 0.00196 0.01544 0.00550 0.02094 1.86708 D1 1.09398 -0.00016 0.04293 -0.07555 -0.03220 1.06178 D2 -3.04285 0.00128 0.04775 -0.04923 -0.00134 -3.04419 D3 -1.03356 0.00039 0.04742 -0.05290 -0.00566 -1.03922 D4 -1.07406 -0.00128 0.02128 -0.06341 -0.04191 -1.11597 D5 1.07230 0.00016 0.02609 -0.03709 -0.01105 1.06125 D6 3.08159 -0.00073 0.02576 -0.04076 -0.01537 3.06622 D7 -3.11454 -0.00102 0.00971 -0.06574 -0.05579 3.11285 D8 -0.96818 0.00042 0.01453 -0.03941 -0.02494 -0.99312 D9 1.04110 -0.00048 0.01420 -0.04309 -0.02925 1.01185 D10 2.01762 -0.00048 -0.28898 -0.16124 -0.44963 1.56800 D11 -1.17175 -0.00002 -0.28447 -0.09930 -0.38315 -1.55491 D12 -2.05857 -0.00194 -0.27712 -0.18102 -0.45848 -2.51705 D13 1.03524 -0.00149 -0.27261 -0.11908 -0.39201 0.64323 D14 -0.02220 -0.00009 -0.26813 -0.16483 -0.43325 -0.45545 D15 3.07160 0.00037 -0.26362 -0.10289 -0.36677 2.70483 D16 -0.99222 -0.00112 -0.06516 0.13577 0.07073 -0.92149 D17 3.03112 0.00278 -0.05374 0.16896 0.11532 -3.13674 D18 1.00213 0.00009 -0.04912 0.14193 0.09258 1.09472 D19 1.15983 0.00046 -0.00570 0.05425 0.04854 1.20838 D20 -2.01780 0.00063 -0.00933 0.05767 0.04833 -1.96947 D21 -0.92586 0.00065 -0.00361 0.02990 0.02659 -0.89927 D22 2.17969 0.00082 -0.00724 0.03331 0.02638 2.20607 D23 -3.00036 -0.00072 -0.02503 0.02793 0.00260 -2.99776 D24 0.10519 -0.00056 -0.02866 0.03134 0.00239 0.10758 D25 -2.92800 0.00069 0.01956 -0.02960 -0.01024 -2.93824 D26 -0.68329 -0.00189 0.01051 -0.03029 -0.01956 -0.70284 D27 1.37339 0.00090 0.03663 -0.02487 0.01174 1.38513 D28 3.12058 0.00008 0.00106 -0.00059 0.00047 3.12105 D29 -0.02823 0.00015 -0.00101 0.00458 0.00357 -0.02466 D30 0.01491 -0.00011 0.00463 -0.00408 0.00055 0.01545 D31 -3.13390 -0.00004 0.00256 0.00109 0.00365 -3.13025 D32 -3.12084 -0.00009 -0.00219 0.00005 -0.00214 -3.12298 D33 0.02533 -0.00013 -0.00118 -0.00404 -0.00522 0.02011 D34 -0.01392 0.00004 -0.00566 0.00325 -0.00241 -0.01633 D35 3.13225 -0.00000 -0.00465 -0.00084 -0.00549 3.12676 D36 -0.00594 0.00010 0.00097 0.00148 0.00245 -0.00349 D37 3.13503 0.00007 -0.00023 0.00362 0.00339 3.13842 D38 -3.14035 0.00003 0.00303 -0.00366 -0.00063 -3.14098 D39 0.00062 0.00001 0.00182 -0.00151 0.00031 0.00093 D40 -0.00437 -0.00001 -0.00563 0.00205 -0.00359 -0.00795 D41 -3.14021 -0.00001 -0.00423 0.00186 -0.00238 3.14060 D42 3.13785 0.00002 -0.00443 -0.00010 -0.00453 3.13332 D43 0.00201 0.00002 -0.00303 -0.00029 -0.00332 -0.00132 D44 0.00540 -0.00007 0.00460 -0.00288 0.00172 0.00712 D45 -3.13459 0.00003 0.00239 0.00038 0.00278 -3.13181 D46 3.14124 -0.00007 0.00320 -0.00269 0.00051 -3.14143 D47 0.00125 0.00003 0.00099 0.00057 0.00156 0.00281 D48 0.00386 0.00006 0.00108 0.00021 0.00129 0.00516 D49 3.14087 0.00009 0.00007 0.00430 0.00437 -3.13794 D50 -3.13933 -0.00005 0.00328 -0.00304 0.00024 -3.13909 D51 -0.00232 -0.00001 0.00227 0.00105 0.00332 0.00100 D52 3.11046 0.00024 0.00634 0.04803 0.05536 -3.11737 D53 -0.03222 0.00033 0.01034 0.05228 0.06343 0.03121 D54 0.01475 -0.00010 0.00241 -0.01109 -0.00876 0.00600 D55 -3.12792 -0.00001 0.00640 -0.00684 -0.00069 -3.12862 D56 -3.10613 -0.00034 -0.00648 -0.04307 -0.04855 3.12851 D57 0.02355 -0.00035 -0.01613 -0.04120 -0.05649 -0.03294 D58 -0.01222 0.00017 -0.00152 0.01910 0.01748 0.00526 D59 3.11745 0.00017 -0.01117 0.02097 0.00955 3.12700 D60 -0.00699 -0.00003 0.00007 -0.00423 -0.00398 -0.01098 D61 3.13997 0.00006 -0.00141 0.00722 0.00579 -3.13742 D62 3.13569 -0.00012 -0.00394 -0.00849 -0.01205 3.12364 D63 -0.00054 -0.00003 -0.00542 0.00296 -0.00227 -0.00281 D64 -0.00352 0.00009 -0.00345 0.01167 0.00812 0.00461 D65 -3.13810 0.00005 -0.00098 0.00671 0.00564 -3.13245 D66 3.13269 0.00000 -0.00197 0.00019 -0.00171 3.13098 D67 -0.00189 -0.00005 0.00050 -0.00477 -0.00419 -0.00608 D68 0.00598 -0.00002 0.00434 -0.00367 0.00058 0.00656 D69 -3.13298 -0.00007 0.00500 -0.00882 -0.00373 -3.13671 D70 3.14056 0.00003 0.00187 0.00129 0.00306 -3.13956 D71 0.00160 -0.00002 0.00253 -0.00387 -0.00125 0.00035 D72 0.00201 -0.00012 -0.00183 -0.01194 -0.01359 -0.01158 D73 -3.12775 -0.00011 0.00776 -0.01373 -0.00558 -3.13332 D74 3.14097 -0.00007 -0.00249 -0.00679 -0.00929 3.13168 D75 0.01122 -0.00005 0.00710 -0.00858 -0.00128 0.00994 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 1.352396 0.001800 NO RMS Displacement 0.311413 0.001200 NO Predicted change in Energy=-2.475572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633543 0.744007 -0.078545 2 6 0 0.356772 0.052438 1.274748 3 6 0 1.487929 0.004286 2.276329 4 6 0 1.956631 1.149222 2.923367 5 6 0 2.982496 1.063138 3.856607 6 6 0 3.554159 -0.167259 4.162103 7 6 0 3.086205 -1.315435 3.534155 8 6 0 2.059224 -1.226734 2.601656 9 1 0 1.696138 -2.126268 2.117670 10 1 0 3.518015 -2.280096 3.771227 11 1 0 4.354281 -0.230508 4.889412 12 1 0 3.335709 1.962532 4.346916 13 1 0 1.520848 2.112713 2.694330 14 8 0 -0.797293 0.736219 1.794151 15 1 0 -0.917178 0.483535 2.714124 16 1 0 0.080386 -0.977928 1.024920 17 6 0 1.739783 0.092150 -0.875287 18 6 0 1.452119 -0.931886 -1.776317 19 6 0 2.465012 -1.560097 -2.495196 20 6 0 3.783996 -1.159490 -2.329248 21 6 0 4.081740 -0.132632 -1.437379 22 6 0 3.070975 0.482909 -0.712116 23 1 0 3.314402 1.285351 -0.027498 24 1 0 5.108030 0.188960 -1.305480 25 1 0 4.575917 -1.638565 -2.891959 26 1 0 2.218259 -2.351154 -3.193159 27 1 0 0.422901 -1.239426 -1.924223 28 8 0 0.913119 2.134041 0.082837 29 1 0 0.189097 2.508911 0.597503 30 1 0 -0.297572 0.636959 -0.648982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544756 0.000000 3 C 2.612010 1.511622 0.000000 4 C 3.305486 2.545668 1.396144 0.000000 5 C 4.594001 3.818630 2.419127 1.389513 0.000000 6 C 5.229101 4.313742 2.802655 2.412402 1.390684 7 C 4.827882 3.798131 2.424515 2.779124 2.402569 8 C 3.619373 2.509045 1.395573 2.399831 2.769629 9 H 3.767087 2.692802 2.146575 3.383170 3.853690 10 H 5.682087 4.654737 3.402112 3.862254 3.386927 11 H 6.282847 5.396844 3.885782 3.393775 2.149883 12 H 5.326463 4.686229 3.396520 2.142387 1.083546 13 H 3.217065 2.759532 2.149715 1.081980 2.142175 14 O 2.356765 1.438472 2.447542 3.004962 4.318264 15 H 3.204931 1.969924 2.491161 2.957313 4.104713 16 H 2.118650 1.095654 2.124134 3.413086 4.539454 17 C 1.511119 2.556745 3.162884 3.948948 4.987782 18 C 2.522124 3.387872 4.159524 5.164549 6.168631 19 C 3.808329 4.610577 5.115607 6.079447 6.891628 20 C 4.314431 5.118927 5.276138 6.021575 6.621727 21 C 3.808541 4.611428 4.531912 5.017504 5.537552 22 C 2.531928 3.391140 3.415542 3.860372 4.606270 23 H 2.735446 3.458828 3.206985 3.251104 3.904588 24 H 4.672738 5.408389 5.095939 5.360650 5.650595 25 H 5.397616 6.166208 6.240660 6.960635 7.441863 26 H 4.668207 5.404126 5.999732 7.052160 7.870238 27 H 2.717518 3.450609 4.508408 5.617570 6.728396 28 O 1.427026 2.462365 3.110896 3.182357 4.435143 29 H 1.941510 2.553631 3.283073 3.222200 4.529359 30 H 1.097193 2.114372 3.485074 4.255059 5.589348 6 7 8 9 10 6 C 0.000000 7 C 1.389824 0.000000 8 C 2.406723 1.390004 0.000000 9 H 3.386690 2.143867 1.084083 0.000000 10 H 2.148993 1.083159 2.146052 2.465187 0.000000 11 H 1.083131 2.149839 3.390218 4.282778 2.480018 12 H 2.148926 3.386428 3.853149 4.937207 4.285387 13 H 3.389245 3.861068 3.383836 4.281615 4.944204 14 O 5.035733 4.724241 3.558783 3.809947 5.623954 15 H 4.744790 4.464954 3.434623 3.741156 5.331609 16 H 4.750389 3.930027 2.542400 2.263502 4.588587 17 C 5.360462 4.820510 3.732376 3.725732 5.511783 18 C 6.345712 5.569421 4.429691 4.080347 6.071313 19 C 6.888096 6.066202 5.123836 4.710653 6.394940 20 C 6.570767 5.906836 5.224287 5.006884 6.208244 21 C 5.624388 5.206367 4.647734 4.722717 5.662063 22 C 4.941073 4.611409 3.863626 4.087258 5.285301 23 H 4.440756 4.416053 3.846881 4.342772 5.213845 24 H 5.695251 5.456468 5.154137 5.359035 5.864925 25 H 7.277949 6.604438 6.056663 5.798911 6.777077 26 H 7.788062 6.861690 5.905040 5.341169 7.084990 27 H 6.928036 6.073948 4.812618 4.329494 6.565125 28 O 5.376940 5.341608 4.353483 4.785802 6.314610 29 H 5.584971 5.625191 4.633470 5.105582 6.639940 30 H 6.215235 5.723672 4.426566 4.389154 6.527339 11 12 13 14 15 11 H 0.000000 12 H 2.478147 0.000000 13 H 4.282220 2.459129 0.000000 14 O 6.087192 5.010205 2.842329 0.000000 15 H 5.747175 4.789624 2.932334 0.961547 0.000000 16 H 5.810259 5.502643 3.796567 2.073725 2.446307 17 C 6.338096 5.772063 4.107648 3.738647 4.482912 18 C 7.303863 7.029904 5.409343 4.537695 5.270773 19 C 7.737543 7.744774 6.427454 5.857832 6.538551 20 C 7.300498 7.383708 6.408236 6.448592 7.087747 21 C 6.333414 6.197124 5.354509 5.916304 6.527160 22 C 5.790765 5.277611 4.082038 4.616172 5.257803 23 H 5.249302 4.426570 3.362992 4.530562 5.105455 24 H 6.254661 6.183548 5.706767 6.691790 7.248940 25 H 7.910846 8.179690 7.390005 7.514694 8.130534 26 H 8.624829 8.758385 7.421255 6.595353 7.263774 27 H 7.930907 7.619985 5.811485 4.383874 5.126272 28 O 6.366777 4.907211 2.681359 2.794282 3.605250 29 H 6.578271 4.925220 2.515396 2.355285 3.131466 30 H 7.284644 6.317980 4.081941 2.495691 3.423147 16 17 18 19 20 16 H 0.000000 17 C 2.740338 0.000000 18 C 3.119408 1.394007 0.000000 19 C 4.291454 2.424867 1.391900 0.000000 20 C 5.000013 2.803464 2.407318 1.388432 0.000000 21 C 4.773706 2.418932 2.769221 2.402174 1.392307 22 C 3.754326 1.396921 2.398929 2.778567 2.412672 23 H 4.085202 2.149860 3.382692 3.861032 3.390548 24 H 5.663003 3.396988 3.852748 3.385287 2.149298 25 H 5.999016 3.886644 3.391484 2.149302 1.083189 26 H 4.924271 3.401647 2.146796 1.083425 2.148939 27 H 2.980460 2.146519 1.084319 2.144541 3.386354 28 O 3.356385 2.402227 3.625863 4.764586 4.990735 29 H 3.514620 3.227146 4.366844 5.594765 5.911542 30 H 2.356409 2.121049 2.606449 3.983394 4.765471 21 22 23 24 25 21 C 0.000000 22 C 1.387999 0.000000 23 H 2.141786 1.082530 0.000000 24 H 1.083555 2.141980 2.460165 0.000000 25 H 2.151244 3.393703 4.283205 2.477884 0.000000 26 H 3.387796 3.861944 4.944401 4.285591 2.481342 27 H 3.853455 3.383481 4.281687 4.936959 4.282916 28 O 4.181988 2.830995 2.549237 4.827841 6.041363 29 H 5.125540 3.758325 3.413980 5.761894 6.972955 30 H 4.515774 3.372659 3.721964 5.463720 5.827509 26 27 28 29 30 26 H 0.000000 27 H 2.463625 0.000000 28 O 5.705481 3.955868 0.000000 29 H 6.488979 4.523693 0.964166 0.000000 30 H 4.661658 2.380366 2.059755 2.301039 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.643612 1.640790 -0.142547 2 6 0 0.595800 1.397235 0.746728 3 6 0 1.475138 0.215529 0.407114 4 6 0 2.259543 0.180590 -0.747314 5 6 0 3.074492 -0.912625 -1.014684 6 6 0 3.122855 -1.986485 -0.132365 7 6 0 2.356608 -1.956410 1.026760 8 6 0 1.542915 -0.861208 1.292365 9 1 0 0.950138 -0.841992 2.199825 10 1 0 2.393527 -2.783308 1.725410 11 1 0 3.758554 -2.837417 -0.344436 12 1 0 3.674304 -0.923999 -1.916997 13 1 0 2.230667 1.009360 -1.442286 14 8 0 1.317727 2.640511 0.698910 15 1 0 2.190289 2.505133 1.079542 16 1 0 0.204110 1.249116 1.759199 17 6 0 -1.628690 0.494920 -0.133283 18 6 0 -2.658236 0.456255 0.805757 19 6 0 -3.554914 -0.607671 0.843415 20 6 0 -3.438757 -1.645015 -0.072100 21 6 0 -2.418611 -1.612830 -1.019087 22 6 0 -1.517932 -0.557078 -1.045654 23 1 0 -0.733777 -0.539723 -1.791758 24 1 0 -2.323874 -2.416242 -1.739951 25 1 0 -4.138475 -2.471663 -0.053518 26 1 0 -4.350019 -0.615285 1.579322 27 1 0 -2.766134 1.270565 1.513574 28 8 0 -0.279801 1.950218 -1.487277 29 1 0 0.349713 2.679449 -1.447902 30 1 0 -1.142031 2.514199 0.296280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7770114 0.4099296 0.3307097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1054.1123449552 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.31D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999539 -0.023168 0.001001 0.019603 Ang= -3.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14718675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1766 759. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2211 1027. Error on total polarization charges = 0.01545 SCF Done: E(RB3LYP) = -692.574625988 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001409778 0.001612505 -0.002999990 2 6 -0.001565383 -0.002483814 -0.001373074 3 6 -0.000454144 -0.000963838 -0.000294595 4 6 -0.000428651 0.001891297 -0.000239818 5 6 0.000097520 0.001692438 0.000391882 6 6 0.000597806 -0.000513860 0.000731522 7 6 0.000915770 -0.000577241 0.000126099 8 6 -0.000114890 -0.000673901 -0.001052545 9 1 -0.000064584 -0.000275961 -0.000093009 10 1 0.000056307 -0.000305339 0.000037914 11 1 0.000164422 -0.000068441 0.000270170 12 1 0.000237565 0.000062371 0.000096042 13 1 0.000060555 -0.000152984 0.000269413 14 8 0.000605250 0.002642375 -0.002868512 15 1 -0.000412547 -0.000862079 0.002885636 16 1 -0.000191071 -0.000522612 0.000873738 17 6 0.003619163 0.001041032 0.002573300 18 6 -0.002206024 -0.000306573 0.000429665 19 6 -0.001459347 -0.000145526 -0.000315949 20 6 0.001641155 0.000243651 0.000294400 21 6 0.001719181 -0.000909510 -0.000750248 22 6 -0.000827252 0.002175507 0.000439434 23 1 -0.000718262 -0.000331267 0.000065540 24 1 0.000190945 0.000014397 0.000006793 25 1 0.000143070 -0.000141771 -0.000258036 26 1 -0.000064818 -0.000158637 -0.000012316 27 1 -0.000536154 -0.000191764 -0.000204499 28 8 0.002546232 -0.001508420 -0.000904964 29 1 -0.001764175 0.000094959 0.001360822 30 1 -0.000377859 -0.000376995 0.000515186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619163 RMS 0.001153239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040765 RMS 0.000693123 Search for a local minimum. Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -2.23D-03 DEPred=-2.48D-03 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 3.6460D+00 3.1520D+00 Trust test= 8.99D-01 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00339 0.00375 0.00561 0.00886 Eigenvalues --- 0.01180 0.01186 0.01745 0.01763 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01769 Eigenvalues --- 0.01780 0.01787 0.01801 0.04363 0.05108 Eigenvalues --- 0.05373 0.06161 0.08005 0.08405 0.14931 Eigenvalues --- 0.15945 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16019 0.16025 Eigenvalues --- 0.16603 0.18094 0.19296 0.20249 0.21968 Eigenvalues --- 0.22001 0.22009 0.22040 0.23308 0.23489 Eigenvalues --- 0.24211 0.25147 0.27905 0.28468 0.29574 Eigenvalues --- 0.31590 0.32456 0.34758 0.34799 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34817 0.34858 0.34938 0.35938 0.36724 Eigenvalues --- 0.38219 0.38297 0.38538 0.38940 0.40291 Eigenvalues --- 0.41543 0.41727 0.41773 0.41794 0.41795 Eigenvalues --- 0.41868 0.42034 0.43843 0.56980 RFO step: Lambda=-7.56330058D-04 EMin= 1.15080515D-03 Quartic linear search produced a step of 0.12537. Iteration 1 RMS(Cart)= 0.13459934 RMS(Int)= 0.00518531 Iteration 2 RMS(Cart)= 0.00923573 RMS(Int)= 0.00003973 Iteration 3 RMS(Cart)= 0.00004025 RMS(Int)= 0.00003428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91917 0.00037 0.00193 0.00294 0.00486 2.92403 R2 2.85560 -0.00066 0.00016 -0.00065 -0.00049 2.85511 R3 2.69669 -0.00118 -0.00418 -0.00133 -0.00551 2.69118 R4 2.07339 0.00009 0.00058 -0.00000 0.00057 2.07397 R5 2.85655 0.00096 -0.00113 0.00497 0.00384 2.86039 R6 2.71832 0.00070 -0.00390 0.00340 -0.00050 2.71782 R7 2.07049 0.00034 0.00002 0.00029 0.00031 2.07080 R8 2.63833 0.00215 -0.00068 0.00380 0.00313 2.64146 R9 2.63725 0.00109 -0.00043 0.00274 0.00232 2.63957 R10 2.62580 0.00118 -0.00038 0.00293 0.00255 2.62835 R11 2.04465 -0.00022 0.00031 -0.00065 -0.00034 2.04430 R12 2.62801 0.00168 -0.00054 0.00294 0.00240 2.63041 R13 2.04761 0.00017 -0.00004 0.00039 0.00035 2.04796 R14 2.62639 0.00120 -0.00027 0.00275 0.00247 2.62886 R15 2.04682 0.00031 -0.00011 0.00076 0.00065 2.04747 R16 2.62673 0.00144 -0.00048 0.00237 0.00189 2.62862 R17 2.04687 0.00030 -0.00010 0.00073 0.00063 2.04751 R18 2.04862 0.00029 -0.00008 0.00065 0.00057 2.04919 R19 1.81706 0.00304 -0.00162 0.00682 0.00520 1.82226 R20 2.63429 0.00047 -0.00034 0.00012 -0.00021 2.63408 R21 2.63980 0.00005 -0.00054 0.00018 -0.00034 2.63945 R22 2.63031 0.00036 -0.00030 0.00068 0.00038 2.63069 R23 2.04907 0.00059 -0.00003 0.00154 0.00151 2.05058 R24 2.62376 0.00227 -0.00026 0.00434 0.00407 2.62783 R25 2.04738 0.00014 -0.00003 0.00030 0.00027 2.04765 R26 2.63108 0.00060 -0.00025 0.00129 0.00104 2.63211 R27 2.04693 0.00030 -0.00014 0.00080 0.00066 2.04759 R28 2.62294 0.00224 -0.00056 0.00464 0.00408 2.62702 R29 2.04762 0.00019 -0.00003 0.00040 0.00037 2.04799 R30 2.04569 -0.00037 0.00066 -0.00171 -0.00105 2.04464 R31 1.82201 0.00209 -0.00138 0.00522 0.00384 1.82585 A1 1.98225 -0.00068 -0.00744 -0.00514 -0.01259 1.96966 A2 1.95208 -0.00025 0.00019 -0.00110 -0.00090 1.95118 A3 1.83355 -0.00027 0.00197 -0.00182 0.00014 1.83369 A4 1.91388 -0.00000 0.00516 -0.00549 -0.00041 1.91347 A5 1.88079 0.00087 -0.00017 0.00929 0.00908 1.88986 A6 1.89662 0.00042 0.00042 0.00552 0.00590 1.90252 A7 2.04953 -0.00161 -0.00384 -0.01081 -0.01471 2.03482 A8 1.82065 -0.00035 0.00183 -0.00484 -0.00304 1.81761 A9 1.84051 0.00123 -0.00319 0.01427 0.01109 1.85159 A10 1.95654 0.00065 0.00373 -0.00425 -0.00060 1.95594 A11 1.88587 -0.00004 0.00136 0.00286 0.00416 1.89003 A12 1.90390 0.00025 -0.00003 0.00458 0.00452 1.90842 A13 2.13195 -0.00062 -0.00052 -0.00141 -0.00200 2.12995 A14 2.08161 0.00055 0.00068 0.00138 0.00198 2.08359 A15 2.06907 0.00008 -0.00016 0.00067 0.00047 2.06954 A16 2.10402 0.00001 0.00019 -0.00002 0.00018 2.10420 A17 2.09087 0.00015 -0.00036 0.00098 0.00061 2.09149 A18 2.08828 -0.00015 0.00017 -0.00095 -0.00079 2.08750 A19 2.10115 -0.00024 -0.00002 -0.00084 -0.00086 2.10029 A20 2.08651 0.00030 -0.00030 0.00150 0.00120 2.08772 A21 2.09552 -0.00005 0.00032 -0.00066 -0.00034 2.09518 A22 2.08662 0.00017 -0.00012 0.00066 0.00053 2.08715 A23 2.09767 -0.00005 0.00009 -0.00010 -0.00001 2.09766 A24 2.09887 -0.00012 0.00004 -0.00055 -0.00051 2.09837 A25 2.09342 0.00015 0.00003 0.00049 0.00051 2.09393 A26 2.09744 -0.00000 -0.00011 0.00005 -0.00006 2.09738 A27 2.09232 -0.00015 0.00008 -0.00055 -0.00046 2.09186 A28 2.11195 -0.00016 0.00008 -0.00083 -0.00074 2.11121 A29 2.08374 0.00014 -0.00016 0.00075 0.00058 2.08432 A30 2.08749 0.00002 0.00008 0.00008 0.00016 2.08765 A31 1.89714 -0.00002 0.00186 -0.00323 -0.00137 1.89577 A32 2.10205 -0.00274 0.00356 -0.01230 -0.00885 2.09320 A33 2.11223 0.00136 -0.00330 0.00726 0.00386 2.11609 A34 2.06876 0.00137 -0.00016 0.00533 0.00510 2.07386 A35 2.11205 -0.00082 0.00001 -0.00380 -0.00378 2.10827 A36 2.08563 0.00052 0.00020 0.00278 0.00296 2.08859 A37 2.08549 0.00030 -0.00021 0.00101 0.00080 2.08629 A38 2.09365 0.00026 0.00016 0.00126 0.00141 2.09506 A39 2.09038 -0.00017 -0.00029 -0.00094 -0.00124 2.08915 A40 2.09905 -0.00009 0.00012 -0.00025 -0.00013 2.09893 A41 2.08577 0.00010 -0.00033 0.00087 0.00052 2.08629 A42 2.09998 -0.00015 0.00024 -0.00097 -0.00072 2.09926 A43 2.09742 0.00005 0.00009 0.00008 0.00017 2.09759 A44 2.10140 -0.00048 0.00013 -0.00155 -0.00143 2.09997 A45 2.09372 0.00020 0.00013 0.00014 0.00027 2.09399 A46 2.08806 0.00028 -0.00026 0.00142 0.00117 2.08923 A47 2.10466 -0.00044 0.00019 -0.00203 -0.00183 2.10283 A48 2.08922 -0.00048 -0.00083 -0.00334 -0.00418 2.08505 A49 2.08913 0.00092 0.00062 0.00549 0.00610 2.09523 A50 1.86708 -0.00136 0.00263 -0.00895 -0.00633 1.86076 D1 1.06178 -0.00053 -0.00404 -0.03852 -0.04254 1.01924 D2 -3.04419 -0.00104 -0.00017 -0.05525 -0.05537 -3.09956 D3 -1.03922 -0.00041 -0.00071 -0.04635 -0.04705 -1.08628 D4 -1.11597 0.00021 -0.00525 -0.02618 -0.03146 -1.14742 D5 1.06125 -0.00030 -0.00139 -0.04290 -0.04429 1.01696 D6 3.06622 0.00033 -0.00193 -0.03400 -0.03597 3.03024 D7 3.11285 -0.00000 -0.00699 -0.03112 -0.03812 3.07473 D8 -0.99312 -0.00051 -0.00313 -0.04785 -0.05096 -1.04407 D9 1.01185 0.00012 -0.00367 -0.03895 -0.04264 0.96921 D10 1.56800 0.00006 -0.05637 -0.10636 -0.16272 1.40528 D11 -1.55491 -0.00007 -0.04804 -0.12532 -0.17332 -1.72823 D12 -2.51705 -0.00079 -0.05748 -0.11609 -0.17362 -2.69067 D13 0.64323 -0.00091 -0.04915 -0.13505 -0.18422 0.45901 D14 -0.45545 0.00022 -0.05432 -0.10716 -0.16148 -0.61693 D15 2.70483 0.00009 -0.04598 -0.12612 -0.17208 2.53276 D16 -0.92149 -0.00014 0.00887 0.03164 0.04050 -0.88099 D17 -3.13674 0.00094 0.01446 0.04343 0.05792 -3.07882 D18 1.09472 -0.00035 0.01161 0.03215 0.04374 1.13846 D19 1.20838 -0.00033 0.00609 0.04345 0.04954 1.25792 D20 -1.96947 -0.00004 0.00606 0.06418 0.07025 -1.89922 D21 -0.89927 0.00086 0.00333 0.06212 0.06547 -0.83380 D22 2.20607 0.00115 0.00331 0.08285 0.08617 2.29224 D23 -2.99776 0.00018 0.00033 0.05715 0.05745 -2.94031 D24 0.10758 0.00047 0.00030 0.07789 0.07816 0.18574 D25 -2.93824 0.00102 -0.00128 0.00455 0.00325 -2.93499 D26 -0.70284 -0.00084 -0.00245 -0.01522 -0.01766 -0.72050 D27 1.38513 -0.00031 0.00147 -0.01128 -0.00981 1.37532 D28 3.12105 0.00016 0.00006 0.01236 0.01240 3.13345 D29 -0.02466 0.00026 0.00045 0.01619 0.01662 -0.00803 D30 0.01545 -0.00013 0.00007 -0.00824 -0.00817 0.00728 D31 -3.13025 -0.00004 0.00046 -0.00441 -0.00395 -3.13420 D32 -3.12298 -0.00019 -0.00027 -0.01446 -0.01475 -3.13773 D33 0.02011 -0.00015 -0.00065 -0.01222 -0.01289 0.00722 D34 -0.01633 0.00007 -0.00030 0.00548 0.00518 -0.01115 D35 3.12676 0.00011 -0.00069 0.00772 0.00704 3.13380 D36 -0.00349 0.00006 0.00031 0.00340 0.00370 0.00021 D37 3.13842 0.00004 0.00042 0.00167 0.00209 3.14051 D38 -3.14098 -0.00004 -0.00008 -0.00043 -0.00052 -3.14150 D39 0.00093 -0.00006 0.00004 -0.00216 -0.00213 -0.00120 D40 -0.00795 0.00009 -0.00045 0.00438 0.00393 -0.00402 D41 3.14060 0.00003 -0.00030 0.00164 0.00135 -3.14124 D42 3.13332 0.00011 -0.00057 0.00612 0.00555 3.13887 D43 -0.00132 0.00005 -0.00042 0.00339 0.00297 0.00165 D44 0.00712 -0.00015 0.00022 -0.00713 -0.00691 0.00021 D45 -3.13181 -0.00005 0.00035 -0.00324 -0.00290 -3.13471 D46 -3.14143 -0.00009 0.00006 -0.00439 -0.00433 3.13743 D47 0.00281 0.00001 0.00020 -0.00050 -0.00031 0.00250 D48 0.00516 0.00008 0.00016 0.00218 0.00234 0.00749 D49 -3.13794 0.00003 0.00055 -0.00006 0.00048 -3.13746 D50 -3.13909 -0.00002 0.00003 -0.00169 -0.00166 -3.14075 D51 0.00100 -0.00006 0.00042 -0.00394 -0.00353 -0.00252 D52 -3.11737 -0.00003 0.00694 -0.00931 -0.00223 -3.11959 D53 0.03121 -0.00001 0.00795 -0.00736 0.00071 0.03192 D54 0.00600 0.00010 -0.00110 0.00921 0.00811 0.01411 D55 -3.12862 0.00011 -0.00009 0.01116 0.01105 -3.11757 D56 3.12851 -0.00012 -0.00609 0.00352 -0.00240 3.12611 D57 -0.03294 0.00012 -0.00708 0.01111 0.00414 -0.02879 D58 0.00526 -0.00020 0.00219 -0.01490 -0.01273 -0.00748 D59 3.12700 0.00004 0.00120 -0.00731 -0.00619 3.12080 D60 -0.01098 0.00006 -0.00050 0.00231 0.00185 -0.00912 D61 -3.13742 -0.00004 0.00073 -0.00335 -0.00262 -3.14004 D62 3.12364 0.00004 -0.00151 0.00037 -0.00107 3.12256 D63 -0.00281 -0.00006 -0.00029 -0.00529 -0.00555 -0.00836 D64 0.00461 -0.00010 0.00102 -0.00827 -0.00726 -0.00266 D65 -3.13245 -0.00003 0.00071 -0.00225 -0.00156 -3.13402 D66 3.13098 -0.00000 -0.00021 -0.00259 -0.00278 3.12820 D67 -0.00608 0.00007 -0.00053 0.00344 0.00292 -0.00316 D68 0.00656 -0.00000 0.00007 0.00262 0.00267 0.00923 D69 -3.13671 0.00003 -0.00047 0.00579 0.00531 -3.13140 D70 -3.13956 -0.00007 0.00038 -0.00340 -0.00303 3.14060 D71 0.00035 -0.00004 -0.00016 -0.00023 -0.00039 -0.00003 D72 -0.01158 0.00016 -0.00170 0.00915 0.00746 -0.00412 D73 -3.13332 -0.00007 -0.00070 0.00167 0.00100 -3.13233 D74 3.13168 0.00013 -0.00116 0.00600 0.00482 3.13651 D75 0.00994 -0.00010 -0.00016 -0.00149 -0.00164 0.00830 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.619902 0.001800 NO RMS Displacement 0.136513 0.001200 NO Predicted change in Energy=-5.152542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630591 0.793470 -0.091021 2 6 0 0.315546 0.098182 1.254917 3 6 0 1.453179 -0.001764 2.248374 4 6 0 1.931297 1.113151 2.942790 5 6 0 2.972258 0.984478 3.856214 6 6 0 3.552338 -0.258956 4.090537 7 6 0 3.081322 -1.376103 3.408354 8 6 0 2.037126 -1.245715 2.498658 9 1 0 1.671982 -2.121054 1.972974 10 1 0 3.521631 -2.349634 3.588145 11 1 0 4.362889 -0.356452 4.802869 12 1 0 3.331653 1.859277 4.385403 13 1 0 1.489192 2.085213 2.769796 14 8 0 -0.798098 0.840370 1.781596 15 1 0 -0.931220 0.584305 2.701696 16 1 0 -0.011327 -0.916984 1.003101 17 6 0 1.752474 0.123244 -0.849227 18 6 0 1.496753 -1.022565 -1.600670 19 6 0 2.521913 -1.669511 -2.285109 20 6 0 3.817983 -1.168248 -2.233454 21 6 0 4.079580 -0.015789 -1.496262 22 6 0 3.055660 0.624069 -0.807269 23 1 0 3.262103 1.523869 -0.242986 24 1 0 5.085228 0.386440 -1.458829 25 1 0 4.617549 -1.664678 -2.770397 26 1 0 2.302877 -2.558178 -2.865121 27 1 0 0.485187 -1.410602 -1.661032 28 8 0 0.930027 2.174614 0.084685 29 1 0 0.216939 2.545880 0.620601 30 1 0 -0.288993 0.699562 -0.682667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547330 0.000000 3 C 2.604192 1.513655 0.000000 4 C 3.316330 2.547495 1.397801 0.000000 5 C 4.593534 3.822353 2.421864 1.390863 0.000000 6 C 5.208612 4.317998 2.804672 2.414078 1.391951 7 C 4.791530 3.802673 2.425946 2.781311 2.405165 8 C 3.583721 2.513322 1.396800 2.402645 2.773300 9 H 3.720084 2.698246 2.148281 3.386425 3.857674 10 H 5.636797 4.659907 3.403817 3.864780 3.389686 11 H 6.261193 5.401448 3.888144 3.395919 2.151303 12 H 5.335733 4.690234 3.399858 2.144489 1.083733 13 H 3.254239 2.760543 2.151430 1.081799 2.142757 14 O 2.355854 1.438206 2.448534 2.978654 4.305855 15 H 3.206598 1.970763 2.496865 2.920927 4.090256 16 H 2.129511 1.095819 2.129110 3.414327 4.545062 17 C 1.510861 2.548100 3.114536 3.923173 4.936676 18 C 2.515405 3.287203 3.982345 5.039161 5.998577 19 C 3.802289 4.530407 4.947326 5.951720 6.705395 20 C 4.312520 5.102906 5.199977 5.963042 6.514103 21 C 3.811184 4.663682 4.573890 5.059131 5.556591 22 C 2.534298 3.469495 3.506646 3.945420 4.678133 23 H 2.735220 3.599791 3.436078 3.476910 4.144683 24 H 4.677645 5.495214 5.204405 5.463482 5.750824 25 H 5.396053 6.149639 6.161702 6.897303 7.323728 26 H 4.661085 5.289655 5.779712 6.881029 7.627243 27 H 2.709984 3.287547 4.266765 5.445708 6.508605 28 O 1.424111 2.461423 3.113175 3.209052 4.451019 29 H 1.936093 2.530476 3.266256 3.222469 4.527577 30 H 1.097497 2.116922 3.481095 4.271380 5.596283 6 7 8 9 10 6 C 0.000000 7 C 1.391132 0.000000 8 C 2.409075 1.391004 0.000000 9 H 3.389281 2.145113 1.084386 0.000000 10 H 2.150413 1.083493 2.146945 2.466218 0.000000 11 H 1.083474 2.150995 3.392544 4.285221 2.481138 12 H 2.150013 3.388949 3.857018 4.941392 4.287964 13 H 3.390584 3.863075 3.386567 4.284976 4.946551 14 O 5.046386 4.754891 3.592273 3.861081 5.665668 15 H 4.768885 4.521400 3.493033 3.824482 5.405707 16 H 4.760774 3.944681 2.557521 2.285599 4.606162 17 C 5.271324 4.705409 3.628141 3.606684 5.379155 18 C 6.099047 5.265565 4.140807 3.742768 5.725823 19 C 6.610621 5.728398 4.826909 4.365495 5.996426 20 C 6.394548 5.693493 5.056711 4.817385 5.947648 21 C 5.616889 5.186736 4.652281 4.718502 5.622218 22 C 5.001493 4.666137 3.932259 4.144879 5.327261 23 H 4.694904 4.666348 4.085067 4.552409 5.454259 24 H 5.793251 5.550826 5.255146 5.451151 5.950032 25 H 7.084007 6.373400 5.881925 5.602161 6.488548 26 H 7.431605 6.431156 5.528409 4.898599 6.570654 27 H 6.619233 5.695593 4.442827 3.888344 6.136418 28 O 5.370813 5.318124 4.330310 4.750673 6.281677 29 H 5.570678 5.599841 4.606124 5.072114 6.610096 30 H 6.201456 5.692439 4.394970 4.342087 6.485236 11 12 13 14 15 11 H 0.000000 12 H 2.479351 0.000000 13 H 4.284069 2.460873 0.000000 14 O 6.098874 4.987266 2.785295 0.000000 15 H 5.773002 4.757364 2.848817 0.964299 0.000000 16 H 5.821186 5.506642 3.792882 2.076862 2.446486 17 C 6.244243 5.736634 4.125041 3.733754 4.474801 18 C 7.047252 6.892383 5.362771 4.491836 5.194943 19 C 7.439943 7.589714 6.380951 5.818941 6.470861 20 C 7.103927 7.294634 6.406308 6.439206 7.069800 21 C 6.314695 6.218460 5.415124 5.938779 6.564379 22 C 5.843281 5.344694 4.169432 4.647630 5.311274 23 H 5.496180 4.641047 3.540505 4.588173 5.209404 24 H 6.346852 6.276888 5.805047 6.732008 7.317566 25 H 7.689647 8.079434 7.385258 7.505008 8.111138 26 H 8.239498 8.552332 7.346799 6.538972 7.164079 27 H 7.611164 7.440017 5.732450 4.308756 5.001925 28 O 6.360197 4.935932 2.744172 2.765164 3.583583 29 H 6.565349 4.934228 2.539662 2.299342 3.081721 30 H 7.269545 6.335562 4.123284 2.520240 3.446687 16 17 18 19 20 16 H 0.000000 17 C 2.761194 0.000000 18 C 3.010827 1.393893 0.000000 19 C 4.218522 2.422347 1.392103 0.000000 20 C 5.020163 2.801850 2.410342 1.390586 0.000000 21 C 4.877959 2.419381 2.774075 2.404870 1.392855 22 C 3.880554 1.396739 2.402307 2.780181 2.414030 23 H 4.269173 2.146685 3.382911 3.862101 3.393885 24 H 5.808174 3.398255 3.857793 3.388253 2.150118 25 H 6.018706 3.885385 3.394103 2.151097 1.083539 26 H 4.797104 3.399529 2.146341 1.083568 2.150920 27 H 2.754594 2.148890 1.085118 2.145871 3.390270 28 O 3.359704 2.399318 3.658354 4.788249 4.988866 29 H 3.491395 3.222953 4.393833 5.614765 5.908291 30 H 2.352049 2.127786 2.645248 4.010177 4.770839 21 22 23 24 25 21 C 0.000000 22 C 1.390159 0.000000 23 H 2.146978 1.081977 0.000000 24 H 1.083752 2.144795 2.468968 0.000000 25 H 2.152130 3.395840 4.288575 2.479117 0.000000 26 H 3.390307 3.863694 4.945585 4.288346 2.482946 27 H 3.859056 3.387644 4.281732 4.942735 4.286218 28 O 4.149331 2.778145 2.443239 4.779718 6.040652 29 H 5.095415 3.713558 3.326156 5.717294 6.970871 30 H 4.500899 3.347825 3.671932 5.439000 5.832873 26 27 28 29 30 26 H 0.000000 27 H 2.463891 0.000000 28 O 5.743291 4.012379 0.000000 29 H 6.523251 4.575102 0.966198 0.000000 30 H 4.700400 2.451396 2.061702 2.315894 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.598402 1.689859 -0.106620 2 6 0 0.638480 1.405079 0.778396 3 6 0 1.460299 0.185037 0.421656 4 6 0 2.271859 0.144325 -0.715692 5 6 0 3.021859 -0.989656 -1.009097 6 6 0 2.973289 -2.100706 -0.171996 7 6 0 2.172491 -2.069439 0.965102 8 6 0 1.426809 -0.932538 1.258886 9 1 0 0.807536 -0.913076 2.148838 10 1 0 2.132501 -2.926549 1.626707 11 1 0 3.558801 -2.982669 -0.402718 12 1 0 3.645145 -1.004982 -1.895526 13 1 0 2.318464 1.001100 -1.374520 14 8 0 1.409876 2.616657 0.704497 15 1 0 2.282756 2.449193 1.078542 16 1 0 0.259143 1.277938 1.798572 17 6 0 -1.585209 0.545878 -0.121492 18 6 0 -2.483899 0.388838 0.932373 19 6 0 -3.383231 -0.673635 0.949802 20 6 0 -3.400270 -1.588445 -0.097367 21 6 0 -2.515094 -1.430929 -1.161180 22 6 0 -1.612648 -0.373573 -1.172557 23 1 0 -0.932841 -0.250447 -2.005249 24 1 0 -2.528665 -2.134263 -1.985592 25 1 0 -4.103375 -2.412861 -0.091208 26 1 0 -4.075074 -0.777861 1.777213 27 1 0 -2.489679 1.107938 1.744988 28 8 0 -0.228583 2.020182 -1.441615 29 1 0 0.442247 2.712728 -1.379115 30 1 0 -1.085297 2.558532 0.354725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7550265 0.4240193 0.3400465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1056.8839597302 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.35D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.017573 -0.003755 0.014645 Ang= -2.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14533203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 5.19D-15 for 1180 467. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1188 470. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -692.575114739 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000332351 0.000198440 -0.001777301 2 6 -0.000492630 0.000167399 0.000751267 3 6 0.000616449 -0.000883462 -0.000414342 4 6 -0.000287454 0.000254398 0.000015075 5 6 -0.000156219 0.000411082 -0.000018194 6 6 0.000130528 -0.000287099 -0.000036494 7 6 0.000206277 0.000109794 0.000300503 8 6 -0.000074580 0.000279074 -0.000596544 9 1 -0.000024066 -0.000074449 0.000103197 10 1 0.000006467 -0.000062137 -0.000024187 11 1 0.000024720 -0.000024947 0.000053879 12 1 0.000063307 -0.000037429 0.000025648 13 1 -0.000075313 0.000025446 0.000106759 14 8 0.000023895 0.000718352 -0.000425843 15 1 -0.000301830 -0.000041820 0.000269840 16 1 0.000009292 0.000033478 0.000540336 17 6 0.002296697 0.002096100 0.000602524 18 6 -0.000573673 -0.001009633 -0.000464193 19 6 -0.000953928 -0.000139542 0.000295376 20 6 0.000767015 0.000751151 0.000164093 21 6 0.000315162 -0.001118797 -0.000732012 22 6 -0.000929067 0.000447934 0.000250893 23 1 -0.000274933 -0.000371967 0.000129590 24 1 0.000013089 0.000016341 0.000038197 25 1 -0.000040833 -0.000107059 -0.000047827 26 1 0.000114137 -0.000069787 -0.000081994 27 1 0.000041712 -0.000117031 -0.000071650 28 8 -0.000340168 -0.001142420 0.000812989 29 1 -0.000293277 -0.000096654 0.000277583 30 1 -0.000143128 0.000075243 -0.000047167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296697 RMS 0.000548627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905090 RMS 0.000375944 Search for a local minimum. Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -4.89D-04 DEPred=-5.15D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 5.0454D+00 1.4458D+00 Trust test= 9.49D-01 RLast= 4.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00181 0.00301 0.00379 0.00527 0.00876 Eigenvalues --- 0.01160 0.01216 0.01746 0.01750 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01769 0.01771 Eigenvalues --- 0.01778 0.01787 0.01805 0.04363 0.05184 Eigenvalues --- 0.05395 0.05961 0.07947 0.08129 0.14949 Eigenvalues --- 0.15882 0.15947 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16026 Eigenvalues --- 0.16485 0.17583 0.18621 0.20338 0.21959 Eigenvalues --- 0.22001 0.22018 0.22069 0.23056 0.23372 Eigenvalues --- 0.24101 0.24792 0.27628 0.28462 0.29508 Eigenvalues --- 0.31728 0.32355 0.34746 0.34800 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34817 0.34853 0.34930 0.35876 0.36712 Eigenvalues --- 0.38217 0.38318 0.38546 0.39127 0.40332 Eigenvalues --- 0.41528 0.41678 0.41733 0.41789 0.41795 Eigenvalues --- 0.41844 0.42402 0.43654 0.55550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-2.41718212D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22146 -0.22146 Iteration 1 RMS(Cart)= 0.03381522 RMS(Int)= 0.00030137 Iteration 2 RMS(Cart)= 0.00051070 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92403 0.00036 0.00108 0.00818 0.00925 2.93328 R2 2.85511 0.00036 -0.00011 0.00289 0.00278 2.85789 R3 2.69118 -0.00120 -0.00122 -0.00763 -0.00885 2.68233 R4 2.07397 0.00014 0.00013 0.00134 0.00147 2.07544 R5 2.86039 0.00003 0.00085 -0.00036 0.00049 2.86088 R6 2.71782 0.00051 -0.00011 -0.00210 -0.00221 2.71560 R7 2.07080 -0.00016 0.00007 -0.00052 -0.00045 2.07035 R8 2.64146 0.00025 0.00069 0.00018 0.00087 2.64233 R9 2.63957 -0.00020 0.00051 -0.00100 -0.00049 2.63908 R10 2.62835 0.00005 0.00056 -0.00026 0.00031 2.62866 R11 2.04430 0.00004 -0.00008 0.00040 0.00033 2.04463 R12 2.63041 0.00033 0.00053 0.00044 0.00097 2.63137 R13 2.04796 0.00000 0.00008 -0.00009 -0.00001 2.04795 R14 2.62886 -0.00000 0.00055 -0.00024 0.00030 2.62916 R15 2.04747 0.00006 0.00014 0.00007 0.00021 2.04768 R16 2.62862 0.00035 0.00042 0.00039 0.00081 2.62943 R17 2.04751 0.00005 0.00014 0.00008 0.00022 2.04773 R18 2.04919 0.00002 0.00013 0.00003 0.00016 2.04935 R19 1.82226 0.00031 0.00115 -0.00019 0.00096 1.82322 R20 2.63408 0.00122 -0.00005 0.00423 0.00418 2.63826 R21 2.63945 -0.00088 -0.00008 -0.00399 -0.00406 2.63539 R22 2.63069 -0.00036 0.00008 -0.00237 -0.00229 2.62841 R23 2.05058 0.00001 0.00033 -0.00006 0.00028 2.05086 R24 2.62783 0.00059 0.00090 0.00203 0.00293 2.63076 R25 2.04765 0.00008 0.00006 0.00020 0.00026 2.04791 R26 2.63211 -0.00041 0.00023 -0.00247 -0.00224 2.62987 R27 2.04759 0.00004 0.00015 0.00001 0.00015 2.04775 R28 2.62702 0.00100 0.00090 0.00323 0.00413 2.63115 R29 2.04799 0.00002 0.00008 -0.00000 0.00008 2.04807 R30 2.04464 -0.00029 -0.00023 -0.00109 -0.00132 2.04332 R31 1.82585 0.00033 0.00085 0.00015 0.00100 1.82685 A1 1.96966 0.00063 -0.00279 0.00847 0.00568 1.97534 A2 1.95118 -0.00191 -0.00020 -0.01252 -0.01273 1.93845 A3 1.83369 0.00034 0.00003 0.00075 0.00076 1.83445 A4 1.91347 0.00100 -0.00009 0.00499 0.00490 1.91837 A5 1.88986 -0.00031 0.00201 -0.00095 0.00104 1.89091 A6 1.90252 0.00025 0.00131 -0.00092 0.00036 1.90288 A7 2.03482 -0.00089 -0.00326 -0.00470 -0.00796 2.02686 A8 1.81761 -0.00035 -0.00067 -0.00398 -0.00467 1.81294 A9 1.85159 0.00063 0.00246 0.00352 0.00599 1.85758 A10 1.95594 0.00073 -0.00013 0.00487 0.00467 1.96062 A11 1.89003 -0.00006 0.00092 0.00038 0.00132 1.89135 A12 1.90842 -0.00004 0.00100 -0.00006 0.00094 1.90937 A13 2.12995 -0.00070 -0.00044 -0.00418 -0.00464 2.12531 A14 2.08359 0.00054 0.00044 0.00361 0.00402 2.08761 A15 2.06954 0.00015 0.00010 0.00060 0.00069 2.07023 A16 2.10420 -0.00002 0.00004 0.00017 0.00021 2.10441 A17 2.09149 0.00004 0.00014 -0.00017 -0.00004 2.09145 A18 2.08750 -0.00002 -0.00017 -0.00000 -0.00018 2.08732 A19 2.10029 -0.00009 -0.00019 -0.00055 -0.00074 2.09955 A20 2.08772 0.00012 0.00027 0.00076 0.00103 2.08874 A21 2.09518 -0.00003 -0.00008 -0.00021 -0.00029 2.09489 A22 2.08715 0.00001 0.00012 0.00003 0.00014 2.08729 A23 2.09766 0.00001 -0.00000 0.00012 0.00012 2.09778 A24 2.09837 -0.00002 -0.00011 -0.00016 -0.00027 2.09810 A25 2.09393 0.00006 0.00011 0.00048 0.00059 2.09452 A26 2.09738 0.00000 -0.00001 0.00003 0.00002 2.09740 A27 2.09186 -0.00006 -0.00010 -0.00051 -0.00061 2.09125 A28 2.11121 -0.00012 -0.00016 -0.00073 -0.00089 2.11032 A29 2.08432 0.00014 0.00013 0.00091 0.00103 2.08536 A30 2.08765 -0.00002 0.00004 -0.00017 -0.00014 2.08751 A31 1.89577 0.00041 -0.00030 0.00468 0.00438 1.90015 A32 2.09320 -0.00137 -0.00196 -0.01201 -0.01398 2.07922 A33 2.11609 0.00121 0.00086 0.01211 0.01296 2.12905 A34 2.07386 0.00016 0.00113 -0.00016 0.00096 2.07483 A35 2.10827 -0.00008 -0.00084 0.00040 -0.00044 2.10782 A36 2.08859 0.00018 0.00066 0.00090 0.00155 2.09014 A37 2.08629 -0.00011 0.00018 -0.00130 -0.00112 2.08516 A38 2.09506 -0.00006 0.00031 -0.00008 0.00023 2.09529 A39 2.08915 0.00017 -0.00027 0.00083 0.00056 2.08971 A40 2.09893 -0.00011 -0.00003 -0.00075 -0.00078 2.09815 A41 2.08629 0.00001 0.00011 -0.00076 -0.00065 2.08564 A42 2.09926 -0.00012 -0.00016 -0.00056 -0.00072 2.09854 A43 2.09759 0.00012 0.00004 0.00136 0.00140 2.09899 A44 2.09997 0.00018 -0.00032 0.00139 0.00107 2.10104 A45 2.09399 -0.00006 0.00006 0.00017 0.00023 2.09422 A46 2.08923 -0.00012 0.00026 -0.00156 -0.00130 2.08793 A47 2.10283 -0.00022 -0.00041 -0.00071 -0.00112 2.10171 A48 2.08505 -0.00018 -0.00092 -0.00077 -0.00171 2.08334 A49 2.09523 0.00040 0.00135 0.00156 0.00290 2.09813 A50 1.86076 -0.00042 -0.00140 -0.00165 -0.00305 1.85771 D1 1.01924 -0.00006 -0.00942 -0.01775 -0.02720 0.99204 D2 -3.09956 0.00005 -0.01226 -0.01757 -0.02982 -3.12938 D3 -1.08628 0.00011 -0.01042 -0.01792 -0.02834 -1.11462 D4 -1.14742 -0.00038 -0.00697 -0.02112 -0.02811 -1.17553 D5 1.01696 -0.00027 -0.00981 -0.02095 -0.03073 0.98623 D6 3.03024 -0.00021 -0.00797 -0.02129 -0.02925 3.00100 D7 3.07473 0.00011 -0.00844 -0.01398 -0.02245 3.05228 D8 -1.04407 0.00022 -0.01128 -0.01380 -0.02507 -1.06914 D9 0.96921 0.00028 -0.00944 -0.01415 -0.02359 0.94562 D10 1.40528 0.00061 -0.03604 0.02567 -0.01037 1.39490 D11 -1.72823 0.00071 -0.03838 0.03410 -0.00429 -1.73251 D12 -2.69067 -0.00066 -0.03845 0.01932 -0.01912 -2.70980 D13 0.45901 -0.00056 -0.04080 0.02775 -0.01304 0.44597 D14 -0.61693 0.00003 -0.03576 0.02052 -0.01524 -0.63217 D15 2.53276 0.00013 -0.03811 0.02895 -0.00916 2.52360 D16 -0.88099 0.00029 0.00897 0.02802 0.03697 -0.84402 D17 -3.07882 0.00012 0.01283 0.02239 0.03523 -3.04359 D18 1.13846 -0.00024 0.00969 0.02118 0.03087 1.16932 D19 1.25792 -0.00004 0.01097 0.03314 0.04411 1.30203 D20 -1.89922 -0.00001 0.01556 0.03500 0.05055 -1.84867 D21 -0.83380 0.00051 0.01450 0.03812 0.05262 -0.78118 D22 2.29224 0.00054 0.01908 0.03997 0.05906 2.35130 D23 -2.94031 0.00014 0.01272 0.03489 0.04761 -2.89270 D24 0.18574 0.00017 0.01731 0.03675 0.05405 0.23979 D25 -2.93499 0.00039 0.00072 -0.02798 -0.02725 -2.96225 D26 -0.72050 -0.00050 -0.00391 -0.03359 -0.03751 -0.75801 D27 1.37532 -0.00013 -0.00217 -0.03003 -0.03220 1.34312 D28 3.13345 0.00005 0.00275 0.00378 0.00651 3.13995 D29 -0.00803 0.00009 0.00368 0.00571 0.00938 0.00134 D30 0.00728 0.00002 -0.00181 0.00191 0.00010 0.00738 D31 -3.13420 0.00005 -0.00087 0.00384 0.00297 -3.13123 D32 -3.13773 -0.00003 -0.00327 -0.00233 -0.00562 3.13983 D33 0.00722 -0.00007 -0.00285 -0.00577 -0.00864 -0.00142 D34 -0.01115 -0.00001 0.00115 -0.00058 0.00057 -0.01058 D35 3.13380 -0.00005 0.00156 -0.00402 -0.00245 3.13135 D36 0.00021 -0.00000 0.00082 -0.00108 -0.00026 -0.00005 D37 3.14051 -0.00000 0.00046 -0.00050 -0.00004 3.14047 D38 -3.14150 -0.00004 -0.00011 -0.00300 -0.00312 3.13857 D39 -0.00120 -0.00004 -0.00047 -0.00243 -0.00290 -0.00410 D40 -0.00402 -0.00002 0.00087 -0.00111 -0.00023 -0.00425 D41 -3.14124 0.00001 0.00030 0.00147 0.00177 -3.13947 D42 3.13887 -0.00002 0.00123 -0.00168 -0.00046 3.13841 D43 0.00165 0.00001 0.00066 0.00089 0.00154 0.00319 D44 0.00021 0.00003 -0.00153 0.00242 0.00089 0.00110 D45 -3.13471 0.00002 -0.00064 0.00174 0.00109 -3.13362 D46 3.13743 -0.00000 -0.00096 -0.00015 -0.00111 3.13631 D47 0.00250 -0.00001 -0.00007 -0.00083 -0.00090 0.00160 D48 0.00749 -0.00002 0.00052 -0.00158 -0.00106 0.00643 D49 -3.13746 0.00003 0.00011 0.00186 0.00196 -3.13550 D50 -3.14075 -0.00001 -0.00037 -0.00090 -0.00127 3.14117 D51 -0.00252 0.00004 -0.00078 0.00254 0.00176 -0.00076 D52 -3.11959 0.00004 -0.00049 0.00308 0.00255 -3.11705 D53 0.03192 0.00004 0.00016 0.00370 0.00382 0.03574 D54 0.01411 -0.00004 0.00180 -0.00509 -0.00329 0.01082 D55 -3.11757 -0.00005 0.00245 -0.00447 -0.00201 -3.11958 D56 3.12611 -0.00006 -0.00053 -0.00448 -0.00504 3.12107 D57 -0.02879 0.00007 0.00092 0.00274 0.00362 -0.02517 D58 -0.00748 0.00004 -0.00282 0.00391 0.00109 -0.00639 D59 3.12080 0.00017 -0.00137 0.01113 0.00975 3.13056 D60 -0.00912 -0.00000 0.00041 0.00139 0.00179 -0.00733 D61 -3.14004 0.00001 -0.00058 0.00120 0.00062 -3.13943 D62 3.12256 0.00000 -0.00024 0.00078 0.00053 3.12310 D63 -0.00836 0.00002 -0.00123 0.00059 -0.00064 -0.00900 D64 -0.00266 0.00006 -0.00161 0.00355 0.00194 -0.00071 D65 -3.13402 -0.00001 -0.00035 -0.00146 -0.00181 -3.13582 D66 3.12820 0.00005 -0.00061 0.00375 0.00313 3.13134 D67 -0.00316 -0.00002 0.00065 -0.00126 -0.00062 -0.00377 D68 0.00923 -0.00007 0.00059 -0.00471 -0.00412 0.00510 D69 -3.13140 -0.00008 0.00118 -0.00555 -0.00439 -3.13579 D70 3.14060 0.00000 -0.00067 0.00028 -0.00038 3.14021 D71 -0.00003 -0.00001 -0.00009 -0.00056 -0.00065 -0.00068 D72 -0.00412 0.00002 0.00165 0.00097 0.00261 -0.00151 D73 -3.13233 -0.00011 0.00022 -0.00628 -0.00609 -3.13842 D74 3.13651 0.00003 0.00107 0.00180 0.00287 3.13938 D75 0.00830 -0.00010 -0.00036 -0.00544 -0.00583 0.00248 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.161539 0.001800 NO RMS Displacement 0.033880 0.001200 NO Predicted change in Energy=-1.246203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628186 0.799308 -0.096242 2 6 0 0.299662 0.113444 1.256928 3 6 0 1.443390 0.000923 2.242402 4 6 0 1.906540 1.106640 2.962138 5 6 0 2.958197 0.974503 3.862978 6 6 0 3.563683 -0.263990 4.059123 7 6 0 3.107131 -1.371693 3.351841 8 6 0 2.052552 -1.237808 2.454055 9 1 0 1.698176 -2.106683 1.910412 10 1 0 3.566588 -2.341416 3.502663 11 1 0 4.381491 -0.365459 4.762725 12 1 0 3.306217 1.841409 4.412363 13 1 0 1.442472 2.073742 2.820660 14 8 0 -0.795598 0.884681 1.777190 15 1 0 -0.954842 0.622831 2.692026 16 1 0 -0.048863 -0.896831 1.015746 17 6 0 1.761890 0.131844 -0.842132 18 6 0 1.503556 -1.028228 -1.574665 19 6 0 2.526394 -1.686157 -2.249584 20 6 0 3.824552 -1.185114 -2.207350 21 6 0 4.087773 -0.023858 -1.486976 22 6 0 3.063747 0.630695 -0.807596 23 1 0 3.270720 1.534396 -0.251134 24 1 0 5.094459 0.376204 -1.453171 25 1 0 4.622717 -1.692288 -2.736444 26 1 0 2.306568 -2.584275 -2.814811 27 1 0 0.491880 -1.417399 -1.628137 28 8 0 0.914891 2.177400 0.086631 29 1 0 0.207607 2.532668 0.641696 30 1 0 -0.286096 0.700403 -0.696669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552226 0.000000 3 C 2.602159 1.513913 0.000000 4 C 3.329014 2.544846 1.398263 0.000000 5 C 4.597288 3.821089 2.422553 1.391026 0.000000 6 C 5.197577 4.318401 2.804692 2.414151 1.392463 7 C 4.769454 3.804757 2.425482 2.781262 2.405842 8 C 3.561274 2.516271 1.396542 2.403312 2.774811 9 H 3.690030 2.704043 2.148753 3.387476 3.859258 10 H 5.608072 4.662882 3.403349 3.864844 3.390470 11 H 6.249283 5.401971 3.888277 3.396258 2.151932 12 H 5.346526 4.688497 3.400918 2.145258 1.083729 13 H 3.285660 2.755729 2.151967 1.081971 2.142936 14 O 2.354611 1.437036 2.451635 2.958871 4.295294 15 H 3.211162 1.973009 2.518024 2.914540 4.099594 16 H 2.138176 1.095580 2.130133 3.409684 4.544340 17 C 1.512331 2.558222 3.103697 3.929838 4.927401 18 C 2.508365 3.281874 3.953831 5.030174 5.974518 19 C 3.797053 4.526867 4.919052 5.945249 6.680492 20 C 4.314101 5.110023 5.184296 5.971141 6.501031 21 C 3.818440 4.679492 4.571831 5.082364 5.558298 22 C 2.542914 3.488548 3.510649 3.971970 4.684399 23 H 2.747241 3.622228 3.450854 3.516970 4.163780 24 H 4.686989 5.513960 5.208493 5.494662 5.760470 25 H 5.397685 6.156013 6.145242 6.905466 7.309909 26 H 4.653624 5.280570 5.744888 6.867024 7.594892 27 H 2.697976 3.271701 4.230613 5.426110 6.477364 28 O 1.419429 2.451124 3.108651 3.224660 4.459019 29 H 1.930279 2.497925 3.240240 3.210044 4.513344 30 H 1.098274 2.122303 3.481168 4.284805 5.602761 6 7 8 9 10 6 C 0.000000 7 C 1.391291 0.000000 8 C 2.409996 1.391432 0.000000 9 H 3.390072 2.145480 1.084469 0.000000 10 H 2.150663 1.083610 2.147053 2.466035 0.000000 11 H 1.083588 2.151067 3.393362 4.285759 2.481175 12 H 2.150296 3.389449 3.858526 4.942973 4.288516 13 H 3.390917 3.863193 3.387176 4.286011 4.946779 14 O 5.052721 4.775148 3.615946 3.896783 5.693297 15 H 4.803381 4.573085 3.544436 3.885830 5.466921 16 H 4.765828 3.955140 2.569230 2.305713 4.619856 17 C 5.236931 4.653999 3.581240 3.548459 5.315185 18 C 6.047128 5.192291 4.071352 3.653314 5.635586 19 C 6.549680 5.640222 4.748659 4.262435 5.882151 20 C 6.339181 5.608397 4.987130 4.725117 5.831623 21 C 5.575980 5.117858 4.598644 4.646566 5.526229 22 C 4.973465 4.616531 3.892581 4.092137 5.259717 23 H 4.679566 4.631797 4.060431 4.516927 5.403743 24 H 5.756605 5.485686 5.208133 5.386386 5.854924 25 H 7.024338 6.282277 5.809784 5.506173 6.361072 26 H 7.363085 6.335524 5.444121 4.788107 6.446480 27 H 6.565916 5.625105 4.374042 3.801524 6.052499 28 O 5.362572 5.297506 4.308435 4.721554 6.254635 29 H 5.546472 5.567420 4.572194 5.035376 6.574540 30 H 6.194223 5.674328 4.376414 4.314387 6.459893 11 12 13 14 15 11 H 0.000000 12 H 2.479765 0.000000 13 H 4.284758 2.461918 0.000000 14 O 6.105614 4.968334 2.740739 0.000000 15 H 5.808697 4.754063 2.805140 0.964806 0.000000 16 H 5.826684 5.503774 3.782341 2.076342 2.437230 17 C 6.206774 5.737358 4.158009 3.737426 4.484638 18 C 6.991730 6.879601 5.380040 4.492245 5.193686 19 C 7.372794 7.578482 6.404615 5.818913 6.470699 20 C 7.040168 7.297200 6.447894 6.442546 7.079207 21 C 6.265918 6.236366 5.472958 5.943697 6.581051 22 C 5.810098 5.364009 4.227901 4.651899 5.328834 23 H 5.475586 4.673727 3.615149 4.590334 5.229581 24 H 6.300456 6.304690 5.872331 6.736954 7.337406 25 H 7.619462 8.082427 7.428213 7.508116 8.120175 26 H 8.163792 8.533348 7.362222 6.537856 7.158742 27 H 7.555049 7.418084 5.734413 4.307369 4.991929 28 O 6.352110 4.954118 2.786395 2.730362 3.563800 29 H 6.542425 4.929214 2.546250 2.238666 3.033582 30 H 7.261364 6.348922 4.152783 2.532494 3.454923 16 17 18 19 20 16 H 0.000000 17 C 2.790825 0.000000 18 C 3.022829 1.396105 0.000000 19 C 4.232890 2.422915 1.390893 0.000000 20 C 5.047257 2.802281 2.410794 1.392136 0.000000 21 C 4.912988 2.418636 2.773919 2.404727 1.391668 22 C 3.917428 1.394588 2.403043 2.781346 2.415638 23 H 4.305284 2.143128 3.382550 3.862614 3.395475 24 H 5.845504 3.396925 3.857690 3.388593 2.149224 25 H 6.044447 3.885899 3.394094 2.152125 1.083620 26 H 4.802987 3.400800 2.145710 1.083707 2.151960 27 H 2.748365 2.151949 1.085266 2.144219 3.390597 28 O 3.353053 2.400897 3.658207 4.793946 5.003497 29 H 3.459357 3.222033 4.389957 5.615582 5.917877 30 H 2.353678 2.130414 2.638541 4.002164 4.768098 21 22 23 24 25 21 C 0.000000 22 C 1.392346 0.000000 23 H 2.150125 1.081278 0.000000 24 H 1.083794 2.146002 2.472312 0.000000 25 H 2.151974 3.398102 4.291404 2.479514 0.000000 26 H 3.389921 3.865005 4.946258 4.288453 2.483209 27 H 3.859058 3.388580 4.281493 4.942809 4.285758 28 O 4.170007 2.794551 2.465253 4.804590 6.057410 29 H 5.111043 3.724981 3.343106 5.737607 6.982499 30 H 4.503317 3.352403 3.680350 5.443139 5.829417 26 27 28 29 30 26 H 0.000000 27 H 2.462293 0.000000 28 O 5.747058 4.005240 0.000000 29 H 6.521977 4.564645 0.966728 0.000000 30 H 4.690154 2.440895 2.058505 2.322102 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.578643 1.703378 -0.102552 2 6 0 0.660908 1.411985 0.785147 3 6 0 1.457041 0.173461 0.432777 4 6 0 2.297878 0.131659 -0.683640 5 6 0 3.019627 -1.019139 -0.983130 6 6 0 2.912945 -2.146135 -0.172296 7 6 0 2.083068 -2.113413 0.943914 8 6 0 1.364981 -0.959880 1.243574 9 1 0 0.724428 -0.939652 2.118421 10 1 0 1.998706 -2.982579 1.585510 11 1 0 3.477435 -3.041059 -0.406014 12 1 0 3.666238 -1.035865 -1.852660 13 1 0 2.391473 1.001808 -1.319832 14 8 0 1.445373 2.611939 0.686165 15 1 0 2.311449 2.451936 1.080071 16 1 0 0.289474 1.303578 1.810125 17 6 0 -1.569606 0.561401 -0.134534 18 6 0 -2.458653 0.403026 0.930182 19 6 0 -3.364584 -0.652194 0.949790 20 6 0 -3.398829 -1.561284 -0.103977 21 6 0 -2.522055 -1.404232 -1.173249 22 6 0 -1.612222 -0.350388 -1.188907 23 1 0 -0.934219 -0.229210 -2.022447 24 1 0 -2.545525 -2.104184 -2.000368 25 1 0 -4.107019 -2.381410 -0.094358 26 1 0 -4.048510 -0.757947 1.783745 27 1 0 -2.451792 1.116119 1.748261 28 8 0 -0.190571 2.043940 -1.424745 29 1 0 0.504290 2.711020 -1.342670 30 1 0 -1.065987 2.570936 0.362254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7511159 0.4294998 0.3414947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.9455447426 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.33D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.001924 0.001872 0.006482 Ang= -0.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14612547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1062 466. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1062 466. Error on total polarization charges = 0.01505 SCF Done: E(RB3LYP) = -692.575216485 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000232764 -0.000918222 -0.000419040 2 6 0.000422933 -0.000563797 -0.000471902 3 6 0.000353529 0.000311888 0.000029613 4 6 -0.000146894 -0.000148081 0.000072871 5 6 -0.000021736 -0.000130260 -0.000064242 6 6 -0.000062587 -0.000025668 -0.000056699 7 6 0.000019321 0.000135729 0.000059338 8 6 -0.000155525 0.000211915 -0.000244601 9 1 0.000034077 0.000004452 0.000074772 10 1 -0.000008270 0.000019823 -0.000018904 11 1 0.000001930 0.000013895 -0.000034746 12 1 -0.000001202 -0.000015268 0.000019199 13 1 -0.000016508 -0.000036565 0.000011292 14 8 -0.000278053 0.000377503 0.000020909 15 1 0.000056175 -0.000024585 -0.000190392 16 1 0.000079624 0.000024492 0.000236217 17 6 -0.001222291 -0.000622139 0.000331513 18 6 0.000175380 -0.000193005 -0.000539010 19 6 -0.000068828 -0.000224490 0.000006189 20 6 -0.000111351 0.000132049 0.000231611 21 6 -0.000170930 0.000124890 -0.000083260 22 6 -0.000305115 -0.000130609 0.000280552 23 1 0.000085171 0.000265158 0.000125164 24 1 -0.000022371 0.000039996 -0.000001622 25 1 -0.000043297 0.000023156 -0.000006226 26 1 0.000129717 -0.000003333 -0.000066849 27 1 0.000120823 0.000112802 0.000065407 28 8 0.000626180 0.001341970 0.000556474 29 1 0.000004786 0.000134050 0.000040316 30 1 0.000292547 -0.000237748 0.000036058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341970 RMS 0.000300451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634356 RMS 0.000258789 Search for a local minimum. Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.02D-04 DEPred=-1.25D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3723D-01 Trust test= 8.16D-01 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00180 0.00336 0.00385 0.00511 0.00791 Eigenvalues --- 0.01162 0.01235 0.01742 0.01750 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01769 0.01776 Eigenvalues --- 0.01779 0.01787 0.01817 0.04337 0.05186 Eigenvalues --- 0.05411 0.05866 0.07925 0.08268 0.15369 Eigenvalues --- 0.15791 0.15966 0.15990 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16018 0.16024 Eigenvalues --- 0.16444 0.17837 0.18590 0.20180 0.21959 Eigenvalues --- 0.22001 0.22010 0.22049 0.23006 0.23384 Eigenvalues --- 0.24138 0.25360 0.27436 0.28545 0.29757 Eigenvalues --- 0.32129 0.33861 0.34718 0.34801 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34817 0.34857 0.34932 0.35903 0.37473 Eigenvalues --- 0.38226 0.38443 0.38583 0.39744 0.40318 Eigenvalues --- 0.41402 0.41618 0.41732 0.41788 0.41795 Eigenvalues --- 0.41868 0.42065 0.44354 0.55677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-6.29954338D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01368 -0.01760 0.00393 Iteration 1 RMS(Cart)= 0.01911679 RMS(Int)= 0.00007207 Iteration 2 RMS(Cart)= 0.00012436 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93328 -0.00062 0.00011 -0.00216 -0.00205 2.93123 R2 2.85789 -0.00104 0.00004 -0.00286 -0.00282 2.85507 R3 2.68233 0.00163 -0.00010 0.00474 0.00464 2.68698 R4 2.07544 -0.00024 0.00002 -0.00069 -0.00067 2.07477 R5 2.86088 -0.00012 -0.00001 0.00055 0.00054 2.86142 R6 2.71560 0.00030 -0.00003 0.00265 0.00262 2.71822 R7 2.07035 -0.00010 -0.00001 -0.00030 -0.00031 2.07004 R8 2.64233 -0.00021 -0.00000 -0.00043 -0.00043 2.64191 R9 2.63908 -0.00029 -0.00002 -0.00050 -0.00052 2.63857 R10 2.62866 -0.00008 -0.00001 0.00005 0.00004 2.62870 R11 2.04463 -0.00003 0.00001 -0.00036 -0.00036 2.04427 R12 2.63137 -0.00013 0.00000 -0.00033 -0.00033 2.63105 R13 2.04795 -0.00000 -0.00000 -0.00003 -0.00004 2.04792 R14 2.62916 -0.00016 -0.00001 -0.00039 -0.00040 2.62876 R15 2.04768 -0.00002 0.00000 -0.00002 -0.00002 2.04766 R16 2.62943 -0.00003 0.00000 -0.00012 -0.00011 2.62931 R17 2.04773 -0.00002 0.00000 -0.00005 -0.00005 2.04768 R18 2.04935 -0.00005 -0.00000 -0.00016 -0.00016 2.04919 R19 1.82322 -0.00018 -0.00001 0.00055 0.00054 1.82376 R20 2.63826 0.00033 0.00006 0.00096 0.00101 2.63927 R21 2.63539 -0.00034 -0.00005 -0.00089 -0.00094 2.63445 R22 2.62841 0.00001 -0.00003 0.00001 -0.00003 2.62838 R23 2.05086 -0.00016 -0.00000 -0.00040 -0.00040 2.05045 R24 2.63076 -0.00002 0.00002 -0.00006 -0.00004 2.63072 R25 2.04791 0.00001 0.00000 0.00003 0.00003 2.04794 R26 2.62987 -0.00007 -0.00003 -0.00036 -0.00040 2.62947 R27 2.04775 -0.00004 -0.00000 -0.00007 -0.00007 2.04768 R28 2.63115 -0.00031 0.00004 -0.00038 -0.00034 2.63082 R29 2.04807 -0.00001 -0.00000 -0.00005 -0.00005 2.04803 R30 2.04332 0.00030 -0.00001 0.00008 0.00007 2.04339 R31 1.82685 0.00007 -0.00000 0.00082 0.00081 1.82767 A1 1.97534 -0.00018 0.00013 0.00107 0.00119 1.97653 A2 1.93845 -0.00028 -0.00017 -0.00352 -0.00369 1.93476 A3 1.83445 0.00021 0.00001 0.00145 0.00146 1.83591 A4 1.91837 0.00018 0.00007 -0.00232 -0.00226 1.91612 A5 1.89091 -0.00015 -0.00002 0.00066 0.00064 1.89155 A6 1.90288 0.00024 -0.00002 0.00310 0.00308 1.90596 A7 2.02686 -0.00039 -0.00005 -0.00104 -0.00109 2.02577 A8 1.81294 -0.00011 -0.00005 -0.00258 -0.00264 1.81030 A9 1.85758 0.00025 0.00004 0.00481 0.00485 1.86244 A10 1.96062 0.00023 0.00007 0.00019 0.00025 1.96086 A11 1.89135 0.00006 0.00000 -0.00084 -0.00084 1.89051 A12 1.90937 -0.00002 -0.00000 -0.00029 -0.00030 1.90907 A13 2.12531 0.00003 -0.00006 0.00039 0.00033 2.12564 A14 2.08761 -0.00011 0.00005 -0.00059 -0.00054 2.08707 A15 2.07023 0.00008 0.00001 0.00019 0.00019 2.07042 A16 2.10441 -0.00003 0.00000 -0.00018 -0.00018 2.10423 A17 2.09145 -0.00000 -0.00000 0.00019 0.00018 2.09164 A18 2.08732 0.00003 0.00000 -0.00000 -0.00000 2.08731 A19 2.09955 0.00000 -0.00001 0.00009 0.00008 2.09963 A20 2.08874 0.00001 0.00001 0.00029 0.00030 2.08904 A21 2.09489 -0.00002 -0.00000 -0.00037 -0.00038 2.09452 A22 2.08729 -0.00003 -0.00000 -0.00012 -0.00012 2.08717 A23 2.09778 0.00001 0.00000 0.00002 0.00002 2.09780 A24 2.09810 0.00003 -0.00000 0.00010 0.00009 2.09819 A25 2.09452 0.00002 0.00001 0.00012 0.00013 2.09465 A26 2.09740 -0.00000 0.00000 0.00004 0.00004 2.09744 A27 2.09125 -0.00002 -0.00001 -0.00016 -0.00016 2.09108 A28 2.11032 -0.00004 -0.00001 -0.00011 -0.00012 2.11020 A29 2.08536 0.00008 0.00001 0.00049 0.00050 2.08586 A30 2.08751 -0.00004 -0.00000 -0.00038 -0.00038 2.08713 A31 1.90015 -0.00013 0.00007 -0.00151 -0.00145 1.89870 A32 2.07922 0.00130 -0.00016 0.00280 0.00265 2.08187 A33 2.12905 -0.00146 0.00016 -0.00351 -0.00335 2.12570 A34 2.07483 0.00016 -0.00001 0.00076 0.00075 2.07558 A35 2.10782 -0.00013 0.00001 -0.00041 -0.00040 2.10742 A36 2.09014 -0.00002 0.00001 -0.00005 -0.00004 2.09010 A37 2.08516 0.00015 -0.00002 0.00048 0.00046 2.08563 A38 2.09529 -0.00020 -0.00000 -0.00076 -0.00076 2.09452 A39 2.08971 0.00025 0.00001 0.00138 0.00139 2.09110 A40 2.09815 -0.00004 -0.00001 -0.00064 -0.00065 2.09750 A41 2.08564 0.00020 -0.00001 0.00089 0.00087 2.08651 A42 2.09854 -0.00011 -0.00001 -0.00068 -0.00069 2.09785 A43 2.09899 -0.00008 0.00002 -0.00021 -0.00020 2.09879 A44 2.10104 0.00002 0.00002 -0.00004 -0.00002 2.10102 A45 2.09422 0.00003 0.00000 0.00004 0.00004 2.09426 A46 2.08793 -0.00005 -0.00002 -0.00000 -0.00002 2.08791 A47 2.10171 -0.00004 -0.00001 -0.00047 -0.00048 2.10123 A48 2.08334 0.00006 -0.00001 0.00003 0.00002 2.08335 A49 2.09813 -0.00001 0.00002 0.00044 0.00045 2.09858 A50 1.85771 0.00022 -0.00002 -0.00130 -0.00132 1.85639 D1 0.99204 0.00014 -0.00020 0.01505 0.01484 1.00689 D2 -3.12938 0.00010 -0.00019 0.01268 0.01250 -3.11689 D3 -1.11462 0.00013 -0.00020 0.01320 0.01299 -1.10162 D4 -1.17553 0.00025 -0.00026 0.02006 0.01980 -1.15573 D5 0.98623 0.00021 -0.00025 0.01769 0.01745 1.00368 D6 3.00100 0.00024 -0.00026 0.01821 0.01795 3.01894 D7 3.05228 -0.00001 -0.00016 0.01733 0.01718 3.06946 D8 -1.06914 -0.00005 -0.00014 0.01497 0.01483 -1.05432 D9 0.94562 -0.00002 -0.00016 0.01548 0.01533 0.96095 D10 1.39490 0.00023 0.00050 0.00650 0.00700 1.40190 D11 -1.73251 0.00017 0.00062 0.00205 0.00267 -1.72985 D12 -2.70980 -0.00013 0.00042 0.00087 0.00129 -2.70851 D13 0.44597 -0.00019 0.00055 -0.00358 -0.00304 0.44293 D14 -0.63217 0.00017 0.00043 0.00367 0.00410 -0.62807 D15 2.52360 0.00011 0.00055 -0.00078 -0.00023 2.52337 D16 -0.84402 -0.00017 0.00035 -0.01099 -0.01064 -0.85465 D17 -3.04359 0.00013 0.00025 -0.00810 -0.00785 -3.05144 D18 1.16932 0.00006 0.00025 -0.00939 -0.00914 1.16018 D19 1.30203 0.00000 0.00041 0.01279 0.01320 1.31522 D20 -1.84867 0.00001 0.00042 0.01082 0.01124 -1.83744 D21 -0.78118 0.00026 0.00046 0.01688 0.01734 -0.76384 D22 2.35130 0.00027 0.00047 0.01491 0.01538 2.36669 D23 -2.89270 0.00011 0.00043 0.01770 0.01813 -2.87457 D24 0.23979 0.00011 0.00043 0.01574 0.01617 0.25596 D25 -2.96225 0.00019 -0.00039 -0.00335 -0.00374 -2.96598 D26 -0.75801 -0.00023 -0.00044 -0.00631 -0.00675 -0.76477 D27 1.34312 -0.00003 -0.00040 -0.00745 -0.00785 1.33527 D28 3.13995 0.00004 0.00004 0.00130 0.00134 3.14130 D29 0.00134 0.00003 0.00006 0.00079 0.00085 0.00220 D30 0.00738 0.00003 0.00003 0.00325 0.00329 0.01067 D31 -3.13123 0.00003 0.00006 0.00274 0.00280 -3.12843 D32 3.13983 -0.00005 -0.00002 -0.00066 -0.00068 3.13915 D33 -0.00142 -0.00003 -0.00007 -0.00057 -0.00064 -0.00206 D34 -0.01058 -0.00004 -0.00001 -0.00257 -0.00258 -0.01316 D35 3.13135 -0.00002 -0.00006 -0.00247 -0.00253 3.12882 D36 -0.00005 0.00000 -0.00002 -0.00146 -0.00148 -0.00153 D37 3.14047 -0.00001 -0.00001 -0.00104 -0.00105 3.13943 D38 3.13857 0.00001 -0.00004 -0.00095 -0.00099 3.13758 D39 -0.00410 0.00000 -0.00003 -0.00053 -0.00056 -0.00466 D40 -0.00425 -0.00002 -0.00002 -0.00108 -0.00110 -0.00536 D41 -3.13947 -0.00002 0.00002 -0.00021 -0.00019 -3.13966 D42 3.13841 -0.00002 -0.00003 -0.00151 -0.00153 3.13688 D43 0.00319 -0.00002 0.00001 -0.00063 -0.00062 0.00257 D44 0.00110 0.00002 0.00004 0.00177 0.00181 0.00291 D45 -3.13362 0.00001 0.00003 0.00062 0.00064 -3.13297 D46 3.13631 0.00001 0.00000 0.00089 0.00089 3.13721 D47 0.00160 0.00000 -0.00001 -0.00026 -0.00027 0.00133 D48 0.00643 0.00002 -0.00002 0.00007 0.00005 0.00648 D49 -3.13550 -0.00000 0.00002 -0.00002 0.00000 -3.13550 D50 3.14117 0.00003 -0.00001 0.00122 0.00121 -3.14081 D51 -0.00076 0.00001 0.00004 0.00113 0.00116 0.00040 D52 -3.11705 -0.00000 0.00004 -0.00110 -0.00106 -3.11811 D53 0.03574 -0.00004 0.00005 -0.00308 -0.00304 0.03270 D54 0.01082 0.00004 -0.00008 0.00318 0.00311 0.01392 D55 -3.11958 0.00001 -0.00007 0.00119 0.00113 -3.11845 D56 3.12107 0.00010 -0.00006 0.00487 0.00480 3.12587 D57 -0.02517 0.00002 0.00003 0.00238 0.00240 -0.02277 D58 -0.00639 0.00003 0.00006 0.00041 0.00047 -0.00591 D59 3.13056 -0.00005 0.00016 -0.00208 -0.00192 3.12863 D60 -0.00733 -0.00006 0.00002 -0.00398 -0.00396 -0.01129 D61 -3.13943 -0.00001 0.00002 -0.00076 -0.00073 -3.14016 D62 3.12310 -0.00003 0.00001 -0.00200 -0.00199 3.12111 D63 -0.00900 0.00002 0.00001 0.00122 0.00124 -0.00776 D64 -0.00071 0.00001 0.00006 0.00115 0.00121 0.00050 D65 -3.13582 0.00005 -0.00002 0.00298 0.00296 -3.13286 D66 3.13134 -0.00004 0.00005 -0.00207 -0.00202 3.12932 D67 -0.00377 0.00000 -0.00002 -0.00025 -0.00027 -0.00404 D68 0.00510 0.00006 -0.00007 0.00242 0.00235 0.00746 D69 -3.13579 0.00003 -0.00008 0.00138 0.00130 -3.13448 D70 3.14021 0.00002 0.00001 0.00059 0.00060 3.14081 D71 -0.00068 -0.00001 -0.00001 -0.00044 -0.00045 -0.00113 D72 -0.00151 -0.00008 0.00001 -0.00321 -0.00320 -0.00472 D73 -3.13842 0.00000 -0.00009 -0.00070 -0.00079 -3.13920 D74 3.13938 -0.00005 0.00002 -0.00218 -0.00216 3.13722 D75 0.00248 0.00002 -0.00007 0.00033 0.00026 0.00274 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.060418 0.001800 NO RMS Displacement 0.019106 0.001200 NO Predicted change in Energy=-3.164228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636992 0.796801 -0.094398 2 6 0 0.304879 0.110297 1.256323 3 6 0 1.445224 0.004070 2.246844 4 6 0 1.889794 1.108725 2.979376 5 6 0 2.939679 0.982108 3.883103 6 6 0 3.560492 -0.249941 4.070498 7 6 0 3.120256 -1.357119 3.352546 8 6 0 2.068043 -1.228761 2.451276 9 1 0 1.726770 -2.097639 1.899487 10 1 0 3.591268 -2.322259 3.496808 11 1 0 4.376981 -0.347042 4.776225 12 1 0 3.274245 1.848166 4.442062 13 1 0 1.413183 2.070585 2.845504 14 8 0 -0.795429 0.881583 1.769641 15 1 0 -0.960743 0.617496 2.683060 16 1 0 -0.040201 -0.901838 1.018749 17 6 0 1.762797 0.123946 -0.844371 18 6 0 1.495667 -1.027234 -1.588707 19 6 0 2.514315 -1.686992 -2.268133 20 6 0 3.815257 -1.193628 -2.221988 21 6 0 4.086174 -0.039950 -1.492751 22 6 0 3.067320 0.614037 -0.805459 23 1 0 3.279962 1.511652 -0.241271 24 1 0 5.095128 0.354150 -1.457336 25 1 0 4.609715 -1.700590 -2.756761 26 1 0 2.289740 -2.578282 -2.842263 27 1 0 0.481286 -1.408147 -1.645941 28 8 0 0.941503 2.172267 0.098284 29 1 0 0.234045 2.533247 0.650184 30 1 0 -0.278701 0.710185 -0.693926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551140 0.000000 3 C 2.600592 1.514200 0.000000 4 C 3.333902 2.545138 1.398037 0.000000 5 C 4.599698 3.821282 2.422250 1.391047 0.000000 6 C 5.195083 4.318375 2.804388 2.414074 1.392290 7 C 4.763129 3.804446 2.425107 2.780949 2.405427 8 C 3.554049 2.515896 1.396269 2.403019 2.774494 9 H 3.679807 2.703778 2.148746 3.387257 3.858850 10 H 5.599379 4.662344 3.402899 3.864505 3.390078 11 H 6.246509 5.401933 3.887962 3.396177 2.151777 12 H 5.351631 4.688951 3.400734 2.145444 1.083710 13 H 3.296668 2.756186 2.151721 1.081783 2.142798 14 O 2.352373 1.438421 2.453217 2.953891 4.292768 15 H 3.209234 1.973481 2.520963 2.907692 4.097113 16 H 2.140808 1.095417 2.129642 3.407536 4.542407 17 C 1.510838 2.557074 3.109796 3.950565 4.946767 18 C 2.509459 3.287271 3.972101 5.058166 6.005275 19 C 3.797195 4.531406 4.938387 5.978495 6.718834 20 C 4.311591 5.110931 5.198268 6.005200 6.540076 21 C 3.814761 4.677411 4.578332 5.113067 5.590962 22 C 2.538800 3.483644 3.509958 3.994528 4.704719 23 H 2.741875 3.613544 3.439445 3.530932 4.172130 24 H 4.682790 5.510889 5.212035 5.525212 5.793150 25 H 5.395152 6.157578 6.160838 6.942153 7.353480 26 H 4.655483 5.288340 5.768948 6.902569 7.637365 27 H 2.700616 3.280233 4.251742 5.450881 6.505947 28 O 1.421886 2.449095 3.093723 3.214198 4.442301 29 H 1.931842 2.498621 3.226920 3.193103 4.492021 30 H 1.097920 2.122241 3.481185 4.284199 5.601884 6 7 8 9 10 6 C 0.000000 7 C 1.391081 0.000000 8 C 2.409849 1.391372 0.000000 9 H 3.389663 2.145123 1.084384 0.000000 10 H 2.150480 1.083586 2.146879 2.465409 0.000000 11 H 1.083575 2.150925 3.393230 4.285305 2.481075 12 H 2.149896 3.388896 3.858191 4.942545 4.287943 13 H 3.390632 3.862686 3.386730 4.285717 4.946243 14 O 5.054536 4.780163 3.621829 3.905651 5.700071 15 H 4.808221 4.582779 3.554706 3.899830 5.479521 16 H 4.764780 3.955045 2.569768 2.308209 4.620167 17 C 5.246660 4.652995 3.575511 3.530650 5.307830 18 C 6.074067 5.211919 4.085302 3.656046 5.650761 19 C 6.583148 5.662862 4.762557 4.261210 5.898977 20 C 6.367953 5.620070 4.989327 4.708032 5.833405 21 C 5.591975 5.113202 4.587099 4.616075 5.509044 22 C 4.976407 4.601876 3.873084 4.057954 5.235060 23 H 4.666183 4.601182 4.028451 4.474621 5.363676 24 H 5.768621 5.473895 5.190963 5.350268 5.828234 25 H 7.058096 6.297625 5.814324 5.490870 6.366383 26 H 7.404204 6.368410 5.467349 4.799181 6.476368 27 H 6.595501 5.652578 4.397404 3.820561 6.079100 28 O 5.338977 5.271978 4.286333 4.700327 6.226715 29 H 5.523580 5.546884 4.556334 5.023354 6.553636 30 H 6.193625 5.674557 4.377101 4.316432 6.460235 11 12 13 14 15 11 H 0.000000 12 H 2.479240 0.000000 13 H 4.284472 2.462117 0.000000 14 O 6.107609 4.963705 2.729317 0.000000 15 H 5.814032 4.748027 2.788078 0.965093 0.000000 16 H 5.825627 5.501559 3.779504 2.077209 2.434277 17 C 6.216662 5.762273 4.186503 3.735183 4.483752 18 C 7.019757 6.913859 5.409761 4.491237 5.194909 19 C 7.408642 7.622437 6.440586 5.818556 6.473098 20 C 7.071579 7.345391 6.488799 6.441896 7.081655 21 C 6.283227 6.280623 5.515405 5.943271 6.583388 22 C 5.813268 5.394661 4.264649 4.650112 5.328702 23 H 5.462001 4.695411 3.650404 4.587981 5.228270 24 H 6.313849 6.352212 5.917542 6.737227 7.340695 25 H 7.657162 8.136351 7.471609 7.508096 8.123741 26 H 8.208311 8.580448 7.398040 6.539005 7.162949 27 H 7.585948 7.447683 5.757003 4.305701 4.992287 28 O 6.327129 4.941167 2.789272 2.734270 3.566079 29 H 6.517990 4.908207 2.534532 2.245216 3.038125 30 H 7.260555 6.347977 4.152195 2.523004 3.446420 16 17 18 19 20 16 H 0.000000 17 C 2.788234 0.000000 18 C 3.028769 1.396642 0.000000 19 C 4.236226 2.423091 1.390879 0.000000 20 C 5.045004 2.801146 2.410234 1.392116 0.000000 21 C 4.906878 2.417714 2.773925 2.405141 1.391458 22 C 3.909257 1.394089 2.403609 2.782079 2.415288 23 H 4.293724 2.142720 3.383081 3.863381 3.395338 24 H 5.837817 3.396049 3.857667 3.388842 2.149041 25 H 6.042697 3.884727 3.393383 2.151660 1.083585 26 H 4.811081 3.401658 2.146556 1.083723 2.151559 27 H 2.762041 2.152230 1.085053 2.144314 3.390164 28 O 3.355759 2.399738 3.659214 4.792447 4.997137 29 H 3.465668 3.221104 4.391053 5.614857 5.913040 30 H 2.364055 2.129325 2.639629 4.003189 4.766546 21 22 23 24 25 21 C 0.000000 22 C 1.392168 0.000000 23 H 2.150267 1.081313 0.000000 24 H 1.083770 2.145808 2.472540 0.000000 25 H 2.151637 3.397655 4.291204 2.479130 0.000000 26 H 3.389909 3.865760 4.947045 4.288050 2.481921 27 H 3.858840 3.388688 4.281462 4.942550 4.285250 28 O 4.161040 2.786383 2.453590 4.793548 6.050296 29 H 5.104156 3.718832 3.334061 5.728894 6.977043 30 H 4.500328 3.349259 3.675776 5.439448 5.827841 26 27 28 29 30 26 H 0.000000 27 H 2.463922 0.000000 28 O 5.747372 4.009175 0.000000 29 H 6.523097 4.568140 0.967159 0.000000 30 H 4.693214 2.443612 2.062567 2.322304 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.577862 1.694968 -0.111714 2 6 0 0.655873 1.409256 0.784000 3 6 0 1.459901 0.174536 0.434992 4 6 0 2.320031 0.142831 -0.666679 5 6 0 3.047011 -1.005346 -0.963671 6 6 0 2.927579 -2.138834 -0.164039 7 6 0 2.080666 -2.114899 0.939261 8 6 0 1.356691 -0.964391 1.236092 9 1 0 0.702883 -0.951554 2.101111 10 1 0 1.986549 -2.989007 1.572692 11 1 0 3.496028 -3.031714 -0.395908 12 1 0 3.708136 -1.015024 -1.822302 13 1 0 2.424383 1.018295 -1.293518 14 8 0 1.434685 2.614676 0.686693 15 1 0 2.298057 2.460260 1.089370 16 1 0 0.282875 1.299121 1.808051 17 6 0 -1.572724 0.558194 -0.136692 18 6 0 -2.475040 0.416754 0.919920 19 6 0 -3.385311 -0.634661 0.941732 20 6 0 -3.413110 -1.553280 -0.103904 21 6 0 -2.525539 -1.411048 -1.166045 22 6 0 -1.608622 -0.363602 -1.181913 23 1 0 -0.921396 -0.253930 -2.009518 24 1 0 -2.545373 -2.118238 -1.987049 25 1 0 -4.126418 -2.368909 -0.094023 26 1 0 -4.079588 -0.729143 1.768477 27 1 0 -2.473404 1.138899 1.729762 28 8 0 -0.177353 2.013293 -1.438373 29 1 0 0.515171 2.683913 -1.360426 30 1 0 -1.063813 2.570416 0.338699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7563373 0.4271253 0.3402672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.7892153992 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.31D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.001604 0.001712 -0.000109 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1867 542. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1064 468. Error on total polarization charges = 0.01508 SCF Done: E(RB3LYP) = -692.575256367 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000703931 -0.000010468 0.000227624 2 6 -0.000231524 -0.000077983 0.000037578 3 6 -0.000077550 0.000290581 0.000024416 4 6 0.000066650 -0.000147594 0.000019734 5 6 -0.000057296 -0.000032975 0.000005743 6 6 -0.000024431 -0.000001363 0.000067666 7 6 0.000073338 -0.000029718 -0.000081557 8 6 0.000011090 0.000059440 -0.000204342 9 1 0.000012236 -0.000013127 0.000006426 10 1 -0.000018631 -0.000004868 0.000011606 11 1 0.000006694 0.000011393 -0.000024502 12 1 -0.000029610 0.000024655 0.000005827 13 1 -0.000037052 0.000061989 -0.000008507 14 8 0.000189155 -0.000222370 0.000377623 15 1 0.000027667 0.000109105 -0.000394140 16 1 -0.000025189 0.000074929 -0.000093870 17 6 -0.000995308 -0.000812240 -0.000237316 18 6 0.000307363 -0.000045337 -0.000047422 19 6 -0.000096523 0.000062680 -0.000080593 20 6 0.000028655 0.000022682 0.000006607 21 6 0.000043432 0.000044029 0.000094571 22 6 0.000063977 -0.000112994 0.000041190 23 1 0.000096693 0.000177944 0.000086812 24 1 0.000013828 0.000013779 0.000001184 25 1 0.000013179 0.000000236 0.000011150 26 1 0.000030786 0.000002226 0.000017768 27 1 -0.000021103 0.000067408 0.000066281 28 8 -0.000576065 0.000430761 0.000243448 29 1 0.000344077 0.000007229 -0.000237901 30 1 0.000157529 0.000049974 0.000056899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995308 RMS 0.000208527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640926 RMS 0.000133623 Search for a local minimum. Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -3.99D-05 DEPred=-3.16D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D+00 2.0143D-01 Trust test= 1.26D+00 RLast= 6.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00178 0.00286 0.00357 0.00424 0.00714 Eigenvalues --- 0.01165 0.01264 0.01741 0.01752 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01769 0.01776 Eigenvalues --- 0.01779 0.01811 0.01848 0.04647 0.05341 Eigenvalues --- 0.05489 0.06107 0.08193 0.08231 0.15368 Eigenvalues --- 0.15903 0.15957 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16022 0.16040 Eigenvalues --- 0.16744 0.17860 0.19017 0.20131 0.21970 Eigenvalues --- 0.22003 0.22011 0.22041 0.23361 0.23542 Eigenvalues --- 0.24082 0.25161 0.28449 0.28945 0.29872 Eigenvalues --- 0.31657 0.33042 0.34683 0.34794 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34828 0.34896 0.34931 0.36284 0.36458 Eigenvalues --- 0.38217 0.38442 0.38509 0.39379 0.40296 Eigenvalues --- 0.41162 0.41573 0.41738 0.41789 0.41793 Eigenvalues --- 0.41865 0.42179 0.44643 0.55661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-3.46118992D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93920 -0.63677 -0.33324 0.03081 Iteration 1 RMS(Cart)= 0.02419018 RMS(Int)= 0.00018750 Iteration 2 RMS(Cart)= 0.00031180 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93123 -0.00025 0.00072 -0.00119 -0.00047 2.93076 R2 2.85507 -0.00012 -0.00179 0.00089 -0.00090 2.85417 R3 2.68698 0.00037 0.00186 0.00098 0.00284 2.68982 R4 2.07477 -0.00017 -0.00020 -0.00053 -0.00073 2.07404 R5 2.86142 -0.00017 0.00054 -0.00041 0.00013 2.86155 R6 2.71822 -0.00023 0.00180 -0.00180 0.00001 2.71823 R7 2.07004 -0.00004 -0.00044 0.00007 -0.00036 2.06968 R8 2.64191 -0.00009 -0.00023 -0.00042 -0.00065 2.64126 R9 2.63857 -0.00004 -0.00070 0.00037 -0.00033 2.63824 R10 2.62870 -0.00006 0.00005 -0.00002 0.00003 2.62873 R11 2.04427 0.00007 -0.00023 0.00024 0.00002 2.04429 R12 2.63105 0.00001 -0.00009 -0.00015 -0.00024 2.63081 R13 2.04792 0.00002 -0.00005 0.00006 0.00001 2.04793 R14 2.62876 0.00004 -0.00036 0.00037 0.00001 2.62878 R15 2.04766 -0.00001 0.00002 -0.00006 -0.00004 2.04762 R16 2.62931 0.00002 0.00008 -0.00020 -0.00012 2.62919 R17 2.04768 -0.00000 0.00000 -0.00003 -0.00002 2.04766 R18 2.04919 0.00000 -0.00012 0.00005 -0.00007 2.04912 R19 1.82376 -0.00040 0.00064 -0.00107 -0.00043 1.82333 R20 2.63927 -0.00011 0.00222 -0.00152 0.00070 2.63997 R21 2.63445 0.00021 -0.00210 0.00177 -0.00034 2.63411 R22 2.62838 0.00001 -0.00073 0.00037 -0.00036 2.62802 R23 2.05045 -0.00001 -0.00034 0.00008 -0.00026 2.05020 R24 2.63072 0.00008 0.00072 -0.00023 0.00050 2.63122 R25 2.04794 -0.00002 0.00010 -0.00013 -0.00003 2.04791 R26 2.62947 -0.00001 -0.00108 0.00040 -0.00068 2.62880 R27 2.04768 0.00000 -0.00004 0.00002 -0.00002 2.04766 R28 2.63082 -0.00008 0.00081 -0.00070 0.00011 2.63092 R29 2.04803 0.00002 -0.00003 0.00007 0.00004 2.04806 R30 2.04339 0.00021 -0.00030 0.00058 0.00027 2.04366 R31 1.82767 -0.00038 0.00095 -0.00138 -0.00043 1.82724 A1 1.97653 -0.00049 0.00322 -0.00181 0.00141 1.97794 A2 1.93476 0.00018 -0.00729 0.00541 -0.00188 1.93288 A3 1.83591 0.00014 0.00159 -0.00143 0.00016 1.83606 A4 1.91612 0.00033 -0.00062 0.00297 0.00235 1.91847 A5 1.89155 0.00000 0.00064 -0.00149 -0.00086 1.89069 A6 1.90596 -0.00018 0.00282 -0.00422 -0.00140 1.90456 A7 2.02577 -0.00036 -0.00298 0.00070 -0.00228 2.02349 A8 1.81030 0.00032 -0.00380 0.00270 -0.00109 1.80921 A9 1.86244 -0.00010 0.00603 -0.00416 0.00187 1.86431 A10 1.96086 -0.00003 0.00167 0.00013 0.00178 1.96265 A11 1.89051 0.00022 -0.00052 0.00054 0.00003 1.89054 A12 1.90907 -0.00005 -0.00013 -0.00014 -0.00026 1.90881 A13 2.12564 0.00008 -0.00103 0.00144 0.00041 2.12605 A14 2.08707 -0.00012 0.00065 -0.00128 -0.00063 2.08645 A15 2.07042 0.00004 0.00037 -0.00014 0.00024 2.07066 A16 2.10423 0.00001 -0.00011 0.00008 -0.00004 2.10420 A17 2.09164 -0.00001 0.00014 -0.00008 0.00007 2.09170 A18 2.08731 -0.00000 -0.00003 -0.00000 -0.00004 2.08728 A19 2.09963 0.00000 -0.00012 0.00014 0.00001 2.09964 A20 2.08904 -0.00003 0.00055 -0.00054 0.00001 2.08905 A21 2.09452 0.00003 -0.00043 0.00041 -0.00002 2.09449 A22 2.08717 -0.00001 -0.00009 -0.00005 -0.00014 2.08704 A23 2.09780 -0.00000 0.00005 -0.00004 0.00001 2.09781 A24 2.09819 0.00001 0.00002 0.00010 0.00013 2.09832 A25 2.09465 -0.00002 0.00028 -0.00022 0.00006 2.09471 A26 2.09744 0.00001 0.00005 0.00002 0.00007 2.09751 A27 2.09108 0.00001 -0.00032 0.00019 -0.00014 2.09095 A28 2.11020 -0.00002 -0.00036 0.00021 -0.00015 2.11005 A29 2.08586 0.00003 0.00077 -0.00019 0.00057 2.08643 A30 2.08713 -0.00001 -0.00040 -0.00002 -0.00042 2.08670 A31 1.89870 0.00005 0.00001 -0.00014 -0.00013 1.89857 A32 2.08187 0.00064 -0.00147 0.00340 0.00193 2.08380 A33 2.12570 -0.00060 0.00065 -0.00252 -0.00187 2.12383 A34 2.07558 -0.00004 0.00084 -0.00091 -0.00007 2.07551 A35 2.10742 -0.00000 -0.00040 0.00032 -0.00007 2.10735 A36 2.09010 -0.00010 0.00034 -0.00098 -0.00064 2.08946 A37 2.08563 0.00010 0.00007 0.00064 0.00071 2.08634 A38 2.09452 0.00002 -0.00069 0.00051 -0.00019 2.09434 A39 2.09110 0.00001 0.00151 -0.00062 0.00089 2.09198 A40 2.09750 -0.00003 -0.00085 0.00015 -0.00070 2.09680 A41 2.08651 0.00001 0.00061 -0.00030 0.00031 2.08682 A42 2.09785 0.00000 -0.00084 0.00052 -0.00032 2.09753 A43 2.09879 -0.00002 0.00023 -0.00022 0.00002 2.09881 A44 2.10102 -0.00006 0.00035 -0.00048 -0.00013 2.10089 A45 2.09426 0.00004 0.00010 0.00010 0.00021 2.09446 A46 2.08791 0.00002 -0.00045 0.00038 -0.00008 2.08783 A47 2.10123 0.00007 -0.00074 0.00089 0.00016 2.10138 A48 2.08335 0.00002 -0.00037 0.00054 0.00017 2.08353 A49 2.09858 -0.00009 0.00111 -0.00144 -0.00033 2.09825 A50 1.85639 0.00029 -0.00196 0.00320 0.00123 1.85762 D1 1.00689 0.00015 0.00703 0.00039 0.00740 1.01429 D2 -3.11689 0.00014 0.00442 0.00302 0.00744 -3.10944 D3 -1.10162 0.00018 0.00508 0.00235 0.00743 -1.09419 D4 -1.15573 -0.00006 0.01106 -0.00637 0.00469 -1.15104 D5 1.00368 -0.00008 0.00846 -0.00374 0.00474 1.00841 D6 3.01894 -0.00003 0.00912 -0.00440 0.00472 3.02367 D7 3.06946 -0.00002 0.01052 -0.00330 0.00722 3.07667 D8 -1.05432 -0.00004 0.00791 -0.00067 0.00726 -1.04706 D9 0.96095 0.00001 0.00857 -0.00133 0.00725 0.96819 D10 1.40190 -0.00005 0.00845 -0.00491 0.00354 1.40544 D11 -1.72985 -0.00002 0.00655 -0.00222 0.00433 -1.72552 D12 -2.70851 0.00009 0.00078 0.00314 0.00392 -2.70459 D13 0.44293 0.00011 -0.00112 0.00583 0.00471 0.44764 D14 -0.62807 0.00007 0.00422 -0.00114 0.00308 -0.62499 D15 2.52337 0.00009 0.00232 0.00155 0.00387 2.52724 D16 -0.85465 -0.00015 -0.00005 -0.00887 -0.00892 -0.86357 D17 -3.05144 0.00011 0.00150 -0.01260 -0.01111 -3.06254 D18 1.16018 0.00001 -0.00060 -0.01002 -0.01062 1.14957 D19 1.31522 0.00022 0.02421 0.00528 0.02948 1.34470 D20 -1.83744 0.00026 0.02368 0.00781 0.03148 -1.80596 D21 -0.76384 0.00008 0.03019 0.00104 0.03123 -0.73261 D22 2.36669 0.00013 0.02966 0.00357 0.03323 2.39992 D23 -2.87457 0.00001 0.02965 0.00076 0.03041 -2.84416 D24 0.25596 0.00005 0.02912 0.00329 0.03241 0.28837 D25 -2.96598 0.00007 -0.01185 -0.00027 -0.01211 -2.97810 D26 -0.76477 -0.00018 -0.01714 0.00253 -0.01461 -0.77938 D27 1.33527 0.00005 -0.01681 0.00321 -0.01360 1.32166 D28 3.14130 0.00000 0.00285 -0.00101 0.00184 -3.14005 D29 0.00220 0.00003 0.00312 0.00040 0.00352 0.00572 D30 0.01067 -0.00004 0.00337 -0.00351 -0.00014 0.01053 D31 -3.12843 -0.00001 0.00365 -0.00210 0.00154 -3.12689 D32 3.13915 -0.00004 -0.00189 -0.00103 -0.00291 3.13624 D33 -0.00206 -0.00002 -0.00281 0.00023 -0.00258 -0.00464 D34 -0.01316 0.00001 -0.00241 0.00143 -0.00098 -0.01414 D35 3.12882 0.00002 -0.00334 0.00269 -0.00064 3.12817 D36 -0.00153 0.00004 -0.00158 0.00261 0.00103 -0.00050 D37 3.13943 0.00003 -0.00106 0.00191 0.00085 3.14028 D38 3.13758 0.00001 -0.00186 0.00121 -0.00064 3.13693 D39 -0.00466 -0.00000 -0.00134 0.00051 -0.00083 -0.00548 D40 -0.00536 -0.00001 -0.00123 0.00041 -0.00081 -0.00617 D41 -3.13966 -0.00003 0.00032 -0.00155 -0.00123 -3.14089 D42 3.13688 0.00001 -0.00175 0.00112 -0.00063 3.13625 D43 0.00257 -0.00001 -0.00021 -0.00084 -0.00104 0.00153 D44 0.00291 -0.00003 0.00218 -0.00248 -0.00029 0.00261 D45 -3.13297 -0.00000 0.00103 -0.00054 0.00049 -3.13249 D46 3.13721 -0.00001 0.00064 -0.00052 0.00012 3.13733 D47 0.00133 0.00002 -0.00052 0.00142 0.00090 0.00223 D48 0.00648 0.00003 -0.00035 0.00155 0.00120 0.00767 D49 -3.13550 0.00001 0.00058 0.00029 0.00087 -3.13464 D50 -3.14081 0.00000 0.00080 -0.00038 0.00042 -3.14038 D51 0.00040 -0.00001 0.00173 -0.00164 0.00009 0.00049 D52 -3.11811 -0.00001 -0.00016 -0.00002 -0.00019 -3.11830 D53 0.03270 0.00001 -0.00172 0.00191 0.00018 0.03289 D54 0.01392 -0.00004 0.00167 -0.00264 -0.00097 0.01296 D55 -3.11845 -0.00002 0.00011 -0.00071 -0.00060 -3.11905 D56 3.12587 -0.00001 0.00306 -0.00301 0.00004 3.12591 D57 -0.02277 -0.00001 0.00322 -0.00399 -0.00078 -0.02355 D58 -0.00591 0.00001 0.00117 -0.00035 0.00082 -0.00509 D59 3.12863 0.00001 0.00133 -0.00134 -0.00000 3.12863 D60 -0.01129 0.00004 -0.00324 0.00385 0.00061 -0.01068 D61 -3.14016 0.00001 -0.00042 0.00050 0.00008 -3.14008 D62 3.12111 0.00002 -0.00167 0.00191 0.00024 3.12134 D63 -0.00776 -0.00001 0.00114 -0.00143 -0.00030 -0.00806 D64 0.00050 -0.00002 0.00195 -0.00205 -0.00010 0.00040 D65 -3.13286 -0.00002 0.00228 -0.00217 0.00012 -3.13275 D66 3.12932 0.00002 -0.00086 0.00131 0.00045 3.12976 D67 -0.00404 0.00001 -0.00053 0.00119 0.00066 -0.00338 D68 0.00746 -0.00002 0.00088 -0.00093 -0.00005 0.00741 D69 -3.13448 0.00000 -0.00027 0.00108 0.00081 -3.13367 D70 3.14081 -0.00001 0.00054 -0.00080 -0.00026 3.14055 D71 -0.00113 0.00001 -0.00061 0.00120 0.00059 -0.00054 D72 -0.00472 0.00002 -0.00245 0.00213 -0.00032 -0.00504 D73 -3.13920 0.00002 -0.00261 0.00312 0.00051 -3.13870 D74 3.13722 0.00000 -0.00131 0.00014 -0.00117 3.13605 D75 0.00274 -0.00000 -0.00147 0.00112 -0.00035 0.00239 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.086751 0.001800 NO RMS Displacement 0.024210 0.001200 NO Predicted change in Energy=-1.740016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643523 0.798506 -0.093400 2 6 0 0.305986 0.115235 1.257333 3 6 0 1.445078 0.010710 2.249579 4 6 0 1.866984 1.108187 3.005279 5 6 0 2.917730 0.983260 3.908263 6 6 0 3.562664 -0.239776 4.070644 7 6 0 3.145030 -1.340085 3.329004 8 6 0 2.091110 -1.213764 2.429541 9 1 0 1.767419 -2.077866 1.860012 10 1 0 3.634549 -2.298688 3.453836 11 1 0 4.380511 -0.335336 4.774973 12 1 0 3.234152 1.843733 4.486110 13 1 0 1.371111 2.062868 2.891411 14 8 0 -0.794762 0.890112 1.764270 15 1 0 -0.971161 0.621042 2.673911 16 1 0 -0.040085 -0.897022 1.022624 17 6 0 1.763369 0.118059 -0.844482 18 6 0 1.488849 -1.028680 -1.593666 19 6 0 2.503627 -1.693392 -2.273664 20 6 0 3.808403 -1.209984 -2.222719 21 6 0 4.086784 -0.061671 -1.488526 22 6 0 3.071521 0.597446 -0.800708 23 1 0 3.290186 1.491485 -0.232878 24 1 0 5.098521 0.324986 -1.450024 25 1 0 4.599895 -1.720897 -2.758112 26 1 0 2.274376 -2.580911 -2.851746 27 1 0 0.471608 -1.401029 -1.653860 28 8 0 0.955504 2.173579 0.101225 29 1 0 0.245536 2.540815 0.645323 30 1 0 -0.272377 0.718967 -0.692885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550893 0.000000 3 C 2.598589 1.514269 0.000000 4 C 3.345829 2.545189 1.397692 0.000000 5 C 4.606458 3.821270 2.421939 1.391062 0.000000 6 C 5.190248 4.318183 2.804138 2.413988 1.392165 7 C 4.748048 3.803939 2.424797 2.780690 2.405231 8 C 3.536944 2.515349 1.396095 2.402741 2.774317 9 H 3.654104 2.703461 2.148910 3.387106 3.858631 10 H 5.578685 4.661650 3.402548 3.864232 3.389913 11 H 6.241133 5.401718 3.887689 3.396085 2.151653 12 H 5.364306 4.689015 3.400416 2.145469 1.083718 13 H 3.322212 2.756442 2.151458 1.081791 2.142796 14 O 2.351169 1.438425 2.454742 2.944920 4.288121 15 H 3.208849 1.973231 2.527998 2.898651 4.096132 16 H 2.141879 1.095225 2.129579 3.404218 4.539938 17 C 1.510360 2.557655 3.112242 3.976400 4.966861 18 C 2.510773 3.291793 3.981555 5.085223 6.029994 19 C 3.797775 4.535273 4.948153 6.010109 6.749235 20 C 4.310974 5.112131 5.203541 6.039452 6.572104 21 C 3.813440 4.676052 4.577912 5.146879 5.619955 22 C 2.536904 3.480839 3.506255 4.024587 4.727252 23 H 2.739434 3.608357 3.429244 3.557820 4.188803 24 H 4.680989 5.508372 5.208980 5.559313 5.822407 25 H 5.394530 6.158963 6.166709 6.977764 7.388010 26 H 4.657103 5.294175 5.781673 6.933985 7.669089 27 H 2.702321 3.286568 4.263506 5.472734 6.527293 28 O 1.423389 2.448518 3.087574 3.224808 4.445304 29 H 1.933842 2.502328 3.227068 3.201704 4.495929 30 H 1.097534 2.121873 3.479853 4.290079 5.605104 6 7 8 9 10 6 C 0.000000 7 C 1.391089 0.000000 8 C 2.409843 1.391309 0.000000 9 H 3.389450 2.144778 1.084348 0.000000 10 H 2.150521 1.083573 2.146728 2.464794 0.000000 11 H 1.083552 2.150990 3.393235 4.285050 2.481252 12 H 2.149776 3.388736 3.858019 4.942331 4.287838 13 H 3.390526 3.862430 3.386450 4.285618 4.945972 14 O 5.057981 4.790004 3.632786 3.922095 5.713306 15 H 4.821559 4.606321 3.578230 3.930185 5.508690 16 H 4.764682 3.957354 2.573273 2.315746 4.623677 17 C 5.246330 4.631756 3.549704 3.483733 5.274231 18 C 6.083378 5.203134 4.072244 3.620261 5.629762 19 C 6.594301 5.650320 4.745561 4.216290 5.869380 20 C 6.372449 5.592729 4.959095 4.646238 5.782626 21 C 5.586662 5.072459 4.545468 4.545020 5.443868 22 C 4.967115 4.562231 3.830952 3.992168 5.177425 23 H 4.646699 4.552567 3.980532 4.409000 5.298665 24 H 5.758089 5.424731 5.144249 5.275062 5.751063 25 H 7.064098 6.270138 5.784715 5.429311 6.313004 26 H 7.420248 6.363911 5.458449 4.765577 6.456785 27 H 6.608561 5.655072 4.396819 3.805855 6.074417 28 O 5.327087 5.249612 4.264358 4.671972 6.198262 29 H 5.519768 5.538104 4.548235 5.012365 6.541707 30 H 6.190148 5.665153 4.367043 4.301200 6.447139 11 12 13 14 15 11 H 0.000000 12 H 2.479097 0.000000 13 H 4.284353 2.462115 0.000000 14 O 6.111425 4.954792 2.708654 0.000000 15 H 5.828337 4.739588 2.759058 0.964864 0.000000 16 H 5.825571 5.498009 3.774227 2.076879 2.428616 17 C 6.215567 5.792786 4.230017 3.734393 4.484389 18 C 7.028656 6.946979 5.448619 4.491367 5.194752 19 C 7.419588 7.664168 6.486145 5.818829 6.473736 20 C 7.075309 7.393466 6.542650 6.441708 7.083352 21 C 6.276351 6.328809 5.574261 5.942732 6.585954 22 C 5.802737 5.434163 4.320948 4.648968 5.330742 23 H 5.441016 4.732449 3.710864 4.586617 5.231269 24 H 6.300965 6.404698 5.980123 6.736604 7.344081 25 H 7.662589 8.188442 7.527219 7.508104 8.125775 26 H 8.224673 8.622225 7.440727 6.540276 7.163721 27 H 7.599021 7.473912 5.785082 4.305419 4.989986 28 O 6.314210 4.952601 2.823141 2.734308 3.569471 29 H 6.513392 4.916238 2.557393 2.249241 3.046482 30 H 7.256610 6.354749 4.165849 2.517893 3.439943 16 17 18 19 20 16 H 0.000000 17 C 2.787278 0.000000 18 C 3.033141 1.397014 0.000000 19 C 4.239126 2.423200 1.390689 0.000000 20 C 5.043912 2.800963 2.410168 1.392379 0.000000 21 C 4.902522 2.417716 2.774063 2.405274 1.391099 22 C 3.903852 1.393911 2.403730 2.782093 2.414935 23 H 4.286252 2.142785 3.383459 3.863538 3.394988 24 H 5.832028 3.395988 3.857820 3.389057 2.148858 25 H 6.041700 3.884535 3.393185 2.151693 1.083576 26 H 4.816944 3.402157 2.146913 1.083708 2.151361 27 H 2.771176 2.152061 1.084917 2.144466 3.390324 28 O 3.356898 2.402534 3.662182 4.794815 4.998824 29 H 3.470253 3.223830 4.393198 5.616758 5.915080 30 H 2.368195 2.127988 2.639620 4.003066 4.765921 21 22 23 24 25 21 C 0.000000 22 C 1.392224 0.000000 23 H 2.150235 1.081458 0.000000 24 H 1.083788 2.145827 2.472294 0.000000 25 H 2.151316 3.397362 4.290866 2.478983 0.000000 26 H 3.389655 3.865766 4.947195 4.287756 2.481215 27 H 3.858848 3.388408 4.281379 4.942569 4.285375 28 O 4.162759 2.788405 2.455121 4.794607 6.051804 29 H 5.106998 3.722080 3.337997 5.731652 6.978968 30 H 4.499414 3.347842 3.674268 5.438292 5.827274 26 27 28 29 30 26 H 0.000000 27 H 2.465162 0.000000 28 O 5.750185 4.011521 0.000000 29 H 6.525163 4.568969 0.966933 0.000000 30 H 4.694233 2.443638 2.062571 2.319087 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.570376 1.692573 -0.119807 2 6 0 0.658107 1.408583 0.783215 3 6 0 1.461685 0.172225 0.438703 4 6 0 2.352405 0.148797 -0.638150 5 6 0 3.076279 -1.002062 -0.932400 6 6 0 2.921996 -2.146796 -0.155288 7 6 0 2.043897 -2.131169 0.923520 8 6 0 1.324113 -0.977624 1.218449 9 1 0 0.646544 -0.971659 2.065015 10 1 0 1.922599 -3.014014 1.539963 11 1 0 3.487193 -3.042108 -0.385619 12 1 0 3.762175 -1.004999 -1.771437 13 1 0 2.484434 1.033214 -1.246958 14 8 0 1.436604 2.614276 0.686718 15 1 0 2.293692 2.464836 1.103889 16 1 0 0.281377 1.300387 1.805901 17 6 0 -1.571165 0.561576 -0.141192 18 6 0 -2.483360 0.433266 0.909087 19 6 0 -3.398757 -0.613419 0.931744 20 6 0 -3.421404 -1.540995 -0.106432 21 6 0 -2.523995 -1.412340 -1.161544 22 6 0 -1.601980 -0.369317 -1.178244 23 1 0 -0.907218 -0.270071 -2.001048 24 1 0 -2.540294 -2.126067 -1.976975 25 1 0 -4.138842 -2.352973 -0.095880 26 1 0 -4.100940 -0.698469 1.752797 27 1 0 -2.484787 1.162561 1.712312 28 8 0 -0.159736 2.001939 -1.447099 29 1 0 0.528755 2.676498 -1.370226 30 1 0 -1.054303 2.573351 0.321357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7593264 0.4270801 0.3394669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.8848122524 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.28D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000513 0.002445 0.001754 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1371 243. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 155. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2207 2014. Error on total polarization charges = 0.01511 SCF Done: E(RB3LYP) = -692.575277982 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000163024 0.000630572 0.000341070 2 6 -0.000407544 0.000167007 0.000144975 3 6 -0.000258868 0.000273508 -0.000012200 4 6 0.000002398 -0.000072044 0.000035914 5 6 0.000026034 0.000000635 0.000055601 6 6 0.000028485 0.000046303 0.000056476 7 6 0.000000415 -0.000091938 -0.000077379 8 6 0.000161982 -0.000116451 -0.000088579 9 1 -0.000008600 0.000006712 -0.000036642 10 1 -0.000002526 -0.000010224 0.000014494 11 1 -0.000002814 -0.000003701 0.000009587 12 1 -0.000027857 0.000028957 -0.000003776 13 1 -0.000047584 0.000104875 -0.000087231 14 8 0.000411572 -0.000389502 0.000269513 15 1 -0.000027580 0.000078095 -0.000145839 16 1 -0.000049259 -0.000015285 -0.000261237 17 6 -0.000535695 -0.000611880 -0.000122017 18 6 0.000136268 0.000318930 0.000175390 19 6 0.000175851 0.000087519 -0.000026724 20 6 -0.000102948 -0.000205525 -0.000146306 21 6 0.000075908 0.000261867 0.000168726 22 6 0.000270855 -0.000008986 -0.000060236 23 1 0.000060940 0.000101511 0.000058302 24 1 0.000014933 -0.000023544 0.000025226 25 1 0.000022933 -0.000007385 0.000008489 26 1 -0.000058315 0.000018233 0.000029345 27 1 -0.000097056 -0.000007945 0.000028861 28 8 -0.000151669 -0.000398516 -0.000298136 29 1 0.000255922 -0.000145414 -0.000064915 30 1 -0.000029202 -0.000016384 0.000009249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630572 RMS 0.000182910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557987 RMS 0.000127971 Search for a local minimum. Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.16D-05 DEPred=-1.74D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 5.0454D+00 2.5741D-01 Trust test= 1.24D+00 RLast= 8.58D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00169 0.00203 0.00371 0.00403 0.00698 Eigenvalues --- 0.01165 0.01270 0.01748 0.01758 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01774 0.01778 Eigenvalues --- 0.01783 0.01810 0.01851 0.04654 0.05313 Eigenvalues --- 0.05535 0.06195 0.08180 0.08343 0.15356 Eigenvalues --- 0.15921 0.15960 0.15994 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16019 0.16032 0.16070 Eigenvalues --- 0.16725 0.18098 0.18795 0.20073 0.21976 Eigenvalues --- 0.22003 0.22031 0.22045 0.23317 0.23423 Eigenvalues --- 0.24067 0.25435 0.28340 0.28667 0.30987 Eigenvalues --- 0.31929 0.33056 0.34747 0.34791 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34835 0.34916 0.34962 0.35823 0.37488 Eigenvalues --- 0.38215 0.38488 0.39118 0.39355 0.40599 Eigenvalues --- 0.41540 0.41722 0.41769 0.41785 0.41816 Eigenvalues --- 0.41874 0.42522 0.50616 0.55939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-1.95449451D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99629 0.59187 -0.39995 -0.20768 0.01947 Iteration 1 RMS(Cart)= 0.01531844 RMS(Int)= 0.00006804 Iteration 2 RMS(Cart)= 0.00011346 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93076 -0.00008 0.00044 -0.00077 -0.00033 2.93043 R2 2.85417 -0.00007 -0.00112 0.00048 -0.00065 2.85352 R3 2.68982 -0.00056 0.00116 -0.00094 0.00022 2.69004 R4 2.07404 0.00002 -0.00012 -0.00005 -0.00017 2.07387 R5 2.86155 -0.00018 0.00034 -0.00050 -0.00017 2.86138 R6 2.71823 -0.00042 0.00113 -0.00176 -0.00063 2.71760 R7 2.06968 0.00009 -0.00027 0.00029 0.00002 2.06969 R8 2.64126 -0.00002 -0.00015 -0.00025 -0.00040 2.64086 R9 2.63824 0.00015 -0.00044 0.00036 -0.00008 2.63816 R10 2.62873 0.00003 0.00003 -0.00001 0.00002 2.62875 R11 2.04429 0.00012 -0.00014 0.00029 0.00015 2.04444 R12 2.63081 0.00006 -0.00006 -0.00009 -0.00015 2.63066 R13 2.04793 0.00002 -0.00003 0.00004 0.00001 2.04794 R14 2.62878 0.00014 -0.00023 0.00029 0.00007 2.62884 R15 2.04762 0.00001 0.00001 -0.00003 -0.00002 2.04760 R16 2.62919 0.00003 0.00005 -0.00014 -0.00009 2.62910 R17 2.04766 0.00001 0.00000 -0.00002 -0.00001 2.04764 R18 2.04912 0.00001 -0.00008 0.00003 -0.00004 2.04908 R19 1.82333 -0.00015 0.00040 -0.00067 -0.00027 1.82306 R20 2.63997 -0.00042 0.00138 -0.00142 -0.00004 2.63994 R21 2.63411 0.00038 -0.00131 0.00136 0.00005 2.63416 R22 2.62802 0.00007 -0.00045 0.00022 -0.00024 2.62778 R23 2.05020 0.00009 -0.00021 0.00021 0.00000 2.05020 R24 2.63122 -0.00003 0.00045 -0.00029 0.00016 2.63137 R25 2.04791 -0.00002 0.00006 -0.00010 -0.00004 2.04787 R26 2.62880 0.00021 -0.00067 0.00047 -0.00020 2.62859 R27 2.04766 0.00002 -0.00002 0.00002 -0.00000 2.04766 R28 2.63092 -0.00007 0.00050 -0.00050 0.00000 2.63092 R29 2.04806 0.00000 -0.00002 0.00002 0.00000 2.04807 R30 2.04366 0.00013 -0.00019 0.00035 0.00016 2.04382 R31 1.82724 -0.00028 0.00059 -0.00093 -0.00033 1.82691 A1 1.97794 -0.00034 0.00201 -0.00160 0.00041 1.97835 A2 1.93288 0.00046 -0.00454 0.00354 -0.00099 1.93189 A3 1.83606 -0.00003 0.00100 -0.00104 -0.00005 1.83601 A4 1.91847 -0.00019 -0.00041 0.00045 0.00005 1.91852 A5 1.89069 0.00015 0.00040 -0.00010 0.00029 1.89098 A6 1.90456 -0.00004 0.00177 -0.00144 0.00032 1.90489 A7 2.02349 -0.00032 -0.00184 -0.00001 -0.00186 2.02163 A8 1.80921 0.00051 -0.00237 0.00173 -0.00063 1.80857 A9 1.86431 -0.00022 0.00376 -0.00323 0.00053 1.86484 A10 1.96265 -0.00025 0.00103 -0.00053 0.00049 1.96314 A11 1.89054 0.00032 -0.00033 0.00142 0.00109 1.89163 A12 1.90881 -0.00004 -0.00008 0.00048 0.00041 1.90921 A13 2.12605 -0.00014 -0.00064 0.00032 -0.00033 2.12572 A14 2.08645 0.00010 0.00040 -0.00025 0.00016 2.08660 A15 2.07066 0.00004 0.00023 -0.00005 0.00018 2.07084 A16 2.10420 0.00001 -0.00007 0.00010 0.00002 2.10422 A17 2.09170 -0.00006 0.00009 -0.00026 -0.00017 2.09154 A18 2.08728 0.00004 -0.00002 0.00016 0.00014 2.08742 A19 2.09964 -0.00001 -0.00008 0.00002 -0.00006 2.09958 A20 2.08905 -0.00003 0.00035 -0.00036 -0.00002 2.08903 A21 2.09449 0.00005 -0.00027 0.00035 0.00008 2.09457 A22 2.08704 0.00002 -0.00005 0.00002 -0.00003 2.08700 A23 2.09781 -0.00001 0.00003 -0.00005 -0.00002 2.09779 A24 2.09832 -0.00000 0.00001 0.00004 0.00005 2.09837 A25 2.09471 -0.00001 0.00018 -0.00011 0.00007 2.09478 A26 2.09751 -0.00000 0.00003 -0.00003 -0.00000 2.09751 A27 2.09095 0.00002 -0.00020 0.00013 -0.00007 2.09088 A28 2.11005 -0.00004 -0.00023 0.00005 -0.00018 2.10987 A29 2.08643 -0.00000 0.00048 -0.00021 0.00027 2.08670 A30 2.08670 0.00005 -0.00025 0.00016 -0.00009 2.08661 A31 1.89857 0.00011 0.00000 0.00030 0.00030 1.89886 A32 2.08380 0.00017 -0.00091 0.00173 0.00082 2.08461 A33 2.12383 -0.00018 0.00040 -0.00123 -0.00083 2.12300 A34 2.07551 0.00002 0.00052 -0.00051 0.00002 2.07553 A35 2.10735 -0.00000 -0.00025 0.00017 -0.00008 2.10727 A36 2.08946 -0.00004 0.00021 -0.00055 -0.00034 2.08912 A37 2.08634 0.00004 0.00004 0.00037 0.00042 2.08675 A38 2.09434 0.00010 -0.00043 0.00047 0.00004 2.09437 A39 2.09198 -0.00012 0.00094 -0.00072 0.00022 2.09220 A40 2.09680 0.00002 -0.00053 0.00027 -0.00025 2.09654 A41 2.08682 -0.00004 0.00038 -0.00027 0.00011 2.08693 A42 2.09753 0.00003 -0.00053 0.00036 -0.00017 2.09736 A43 2.09881 0.00001 0.00014 -0.00008 0.00006 2.09887 A44 2.10089 -0.00010 0.00022 -0.00040 -0.00018 2.10071 A45 2.09446 0.00004 0.00006 0.00009 0.00016 2.09462 A46 2.08783 0.00006 -0.00028 0.00030 0.00002 2.08785 A47 2.10138 0.00003 -0.00046 0.00055 0.00009 2.10148 A48 2.08353 0.00002 -0.00023 0.00032 0.00009 2.08362 A49 2.09825 -0.00005 0.00069 -0.00088 -0.00018 2.09806 A50 1.85762 -0.00003 -0.00123 0.00116 -0.00007 1.85756 D1 1.01429 0.00005 0.00441 0.00166 0.00606 1.02035 D2 -3.10944 -0.00008 0.00279 0.00228 0.00507 -3.10438 D3 -1.09419 0.00001 0.00320 0.00227 0.00546 -1.08874 D4 -1.15104 0.00020 0.00695 -0.00048 0.00646 -1.14458 D5 1.00841 0.00007 0.00532 0.00013 0.00547 1.01388 D6 3.02367 0.00016 0.00573 0.00012 0.00586 3.02952 D7 3.07667 0.00003 0.00659 0.00002 0.00661 3.08328 D8 -1.04706 -0.00010 0.00497 0.00064 0.00561 -1.04144 D9 0.96819 -0.00000 0.00538 0.00063 0.00600 0.97420 D10 1.40544 -0.00009 0.00532 -0.00227 0.00305 1.40849 D11 -1.72552 -0.00009 0.00412 -0.00138 0.00274 -1.72277 D12 -2.70459 0.00012 0.00052 0.00156 0.00209 -2.70250 D13 0.44764 0.00012 -0.00067 0.00245 0.00178 0.44942 D14 -0.62499 0.00005 0.00267 0.00001 0.00268 -0.62231 D15 2.52724 0.00005 0.00148 0.00090 0.00238 2.52961 D16 -0.86357 -0.00008 -0.00005 0.00331 0.00326 -0.86032 D17 -3.06254 0.00016 0.00093 0.00248 0.00341 -3.05913 D18 1.14957 0.00011 -0.00038 0.00321 0.00283 1.15239 D19 1.34470 0.00021 0.01499 0.00124 0.01623 1.36093 D20 -1.80596 0.00026 0.01464 0.00331 0.01794 -1.78802 D21 -0.73261 -0.00004 0.01871 -0.00065 0.01807 -0.71454 D22 2.39992 0.00000 0.01836 0.00142 0.01979 2.41970 D23 -2.84416 -0.00005 0.01839 -0.00189 0.01650 -2.82765 D24 0.28837 -0.00000 0.01804 0.00018 0.01822 0.30659 D25 -2.97810 0.00005 -0.00734 0.00052 -0.00682 -2.98492 D26 -0.77938 -0.00014 -0.01063 0.00137 -0.00926 -0.78864 D27 1.32166 0.00007 -0.01044 0.00315 -0.00729 1.31437 D28 -3.14005 0.00000 0.00177 -0.00055 0.00121 -3.13884 D29 0.00572 -0.00000 0.00193 -0.00055 0.00138 0.00710 D30 0.01053 -0.00004 0.00211 -0.00260 -0.00049 0.01004 D31 -3.12689 -0.00005 0.00228 -0.00260 -0.00032 -3.12721 D32 3.13624 -0.00001 -0.00116 -0.00026 -0.00143 3.13481 D33 -0.00464 -0.00001 -0.00174 0.00027 -0.00147 -0.00611 D34 -0.01414 0.00003 -0.00151 0.00174 0.00023 -0.01390 D35 3.12817 0.00003 -0.00209 0.00227 0.00019 3.12836 D36 -0.00050 0.00002 -0.00099 0.00146 0.00047 -0.00003 D37 3.14028 0.00001 -0.00067 0.00100 0.00033 3.14061 D38 3.13693 0.00003 -0.00116 0.00146 0.00030 3.13723 D39 -0.00548 0.00002 -0.00083 0.00099 0.00016 -0.00532 D40 -0.00617 0.00001 -0.00077 0.00058 -0.00018 -0.00635 D41 -3.14089 -0.00000 0.00020 -0.00057 -0.00037 -3.14125 D42 3.13625 0.00002 -0.00109 0.00105 -0.00004 3.13621 D43 0.00153 0.00001 -0.00013 -0.00010 -0.00023 0.00130 D44 0.00261 -0.00002 0.00137 -0.00144 -0.00007 0.00254 D45 -3.13249 -0.00001 0.00064 -0.00058 0.00005 -3.13243 D46 3.13733 -0.00001 0.00040 -0.00029 0.00011 3.13744 D47 0.00223 0.00000 -0.00033 0.00057 0.00024 0.00247 D48 0.00767 -0.00000 -0.00022 0.00027 0.00005 0.00772 D49 -3.13464 -0.00000 0.00036 -0.00026 0.00009 -3.13454 D50 -3.14038 -0.00001 0.00050 -0.00059 -0.00008 -3.14047 D51 0.00049 -0.00001 0.00108 -0.00112 -0.00004 0.00045 D52 -3.11830 -0.00000 -0.00010 -0.00025 -0.00036 -3.11866 D53 0.03289 -0.00000 -0.00108 0.00061 -0.00048 0.03240 D54 0.01296 -0.00001 0.00105 -0.00112 -0.00007 0.01289 D55 -3.11905 -0.00001 0.00007 -0.00026 -0.00019 -3.11923 D56 3.12591 -0.00001 0.00192 -0.00149 0.00043 3.12634 D57 -0.02355 0.00000 0.00202 -0.00181 0.00020 -0.02334 D58 -0.00509 -0.00001 0.00073 -0.00062 0.00011 -0.00498 D59 3.12863 0.00001 0.00083 -0.00093 -0.00011 3.12853 D60 -0.01068 0.00002 -0.00203 0.00204 0.00001 -0.01067 D61 -3.14008 -0.00000 -0.00027 0.00016 -0.00010 -3.14018 D62 3.12134 0.00002 -0.00105 0.00118 0.00013 3.12147 D63 -0.00806 -0.00000 0.00072 -0.00070 0.00001 -0.00804 D64 0.00040 -0.00001 0.00122 -0.00122 0.00000 0.00040 D65 -3.13275 -0.00002 0.00143 -0.00158 -0.00014 -3.13289 D66 3.12976 0.00001 -0.00054 0.00066 0.00012 3.12988 D67 -0.00338 -0.00000 -0.00033 0.00030 -0.00003 -0.00341 D68 0.00741 -0.00001 0.00056 -0.00052 0.00004 0.00745 D69 -3.13367 -0.00002 -0.00017 0.00005 -0.00012 -3.13379 D70 3.14055 0.00000 0.00034 -0.00015 0.00019 3.14074 D71 -0.00054 -0.00000 -0.00038 0.00041 0.00003 -0.00051 D72 -0.00504 0.00002 -0.00154 0.00144 -0.00010 -0.00514 D73 -3.13870 0.00000 -0.00163 0.00175 0.00012 -3.13858 D74 3.13605 0.00003 -0.00082 0.00087 0.00006 3.13611 D75 0.00239 0.00001 -0.00091 0.00119 0.00028 0.00267 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.050976 0.001800 NO RMS Displacement 0.015325 0.001200 NO Predicted change in Energy=-7.525870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647734 0.799342 -0.092580 2 6 0 0.306605 0.116708 1.257370 3 6 0 1.444633 0.014007 2.250891 4 6 0 1.851943 1.107715 3.019562 5 6 0 2.903018 0.985455 3.922546 6 6 0 3.563094 -0.231116 4.071389 7 6 0 3.160158 -1.327817 3.316328 8 6 0 2.105730 -1.204301 2.417144 9 1 0 1.793651 -2.065745 1.837247 10 1 0 3.661524 -2.281599 3.430549 11 1 0 4.381387 -0.324568 4.775468 12 1 0 3.207830 1.843041 4.510840 13 1 0 1.344217 2.057406 2.915900 14 8 0 -0.794408 0.892903 1.760753 15 1 0 -0.977712 0.620511 2.667888 16 1 0 -0.039409 -0.895582 1.022679 17 6 0 1.763781 0.114333 -0.844481 18 6 0 1.483804 -1.028076 -1.598211 19 6 0 2.495718 -1.695921 -2.279151 20 6 0 3.803206 -1.220048 -2.224614 21 6 0 4.087152 -0.076122 -1.485922 22 6 0 3.074600 0.586102 -0.797091 23 1 0 3.297624 1.476930 -0.225758 24 1 0 5.101005 0.304646 -1.444477 25 1 0 4.592458 -1.733660 -2.760727 26 1 0 2.262569 -2.580076 -2.860779 27 1 0 0.464457 -1.394213 -1.660844 28 8 0 0.967158 2.172440 0.104759 29 1 0 0.260767 2.541619 0.651876 30 1 0 -0.268654 0.725579 -0.691890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550717 0.000000 3 C 2.596855 1.514180 0.000000 4 C 3.351215 2.544698 1.397481 0.000000 5 C 4.608924 3.820895 2.421781 1.391073 0.000000 6 C 5.186503 4.317917 2.803957 2.413886 1.392085 7 C 4.738959 3.803778 2.424597 2.780523 2.405171 8 C 3.526904 2.515351 1.396053 2.402652 2.774335 9 H 3.639517 2.703824 2.149020 3.387051 3.858626 10 H 5.566648 4.661552 3.402353 3.864058 3.389843 11 H 6.237085 5.401443 3.887498 3.395986 2.151561 12 H 5.369811 4.688539 3.400234 2.145470 1.083722 13 H 3.334481 2.755661 2.151232 1.081871 2.142959 14 O 2.350186 1.438090 2.454792 2.938354 4.284025 15 H 3.208464 1.973030 2.531697 2.892748 4.094803 16 H 2.142134 1.095234 2.130314 3.402639 4.539317 17 C 1.510017 2.557566 3.113398 3.990665 4.978077 18 C 2.511054 3.294036 3.987864 5.101074 6.045430 19 C 3.797694 4.537050 4.954787 6.029194 6.768805 20 C 4.310512 5.112470 5.207294 6.060305 6.592584 21 C 3.812799 4.674973 4.577642 5.166915 5.637432 22 C 2.536037 3.478928 3.503467 4.041511 4.739609 23 H 2.738390 3.605006 3.421624 3.571892 4.195913 24 H 4.680168 5.506503 5.206657 5.579334 5.839485 25 H 5.394067 6.159343 6.170855 6.999684 7.410393 26 H 4.657369 5.296942 5.790290 6.953189 7.690038 27 H 2.702726 3.289950 4.271475 5.485523 6.540920 28 O 1.423507 2.447627 3.081022 3.226850 4.442069 29 H 1.933775 2.499783 3.216708 3.192783 4.483349 30 H 1.097442 2.121618 3.478742 4.291601 5.605359 6 7 8 9 10 6 C 0.000000 7 C 1.391125 0.000000 8 C 2.409882 1.391261 0.000000 9 H 3.389423 2.144659 1.084324 0.000000 10 H 2.150545 1.083566 2.146639 2.464580 0.000000 11 H 1.083542 2.151046 3.393264 4.284999 2.481326 12 H 2.149757 3.388727 3.858041 4.942329 4.287834 13 H 3.390561 3.862346 3.386354 4.285541 4.945881 14 O 5.058685 4.794790 3.638670 3.931603 5.720229 15 H 4.828458 4.619353 3.591716 3.947961 5.525071 16 H 4.765940 3.960415 2.577103 2.322265 4.627720 17 C 5.246203 4.619740 3.534674 3.456197 5.255264 18 C 6.091220 5.201221 4.067053 3.602101 5.621585 19 C 6.604113 5.646801 4.738034 4.192183 5.856859 20 C 6.377719 5.579172 4.942428 4.610014 5.755679 21 C 5.584117 5.048530 4.520259 4.501355 5.405273 22 C 4.960703 4.537689 3.804676 3.951311 5.142094 23 H 4.631779 4.520163 3.948993 4.366746 5.256192 24 H 5.751260 5.394171 5.114754 5.227529 5.703214 25 H 7.070717 6.256739 5.768395 5.393047 6.284805 26 H 7.433972 6.366354 5.456540 4.749302 6.451897 27 H 6.619127 5.660693 4.399980 3.801887 6.077086 28 O 5.315084 5.232133 4.248041 4.652614 6.177293 29 H 5.503317 5.520716 4.533429 4.998264 6.523006 30 H 6.187599 5.660300 4.362135 4.294313 6.440802 11 12 13 14 15 11 H 0.000000 12 H 2.479071 0.000000 13 H 4.284413 2.462284 0.000000 14 O 6.112250 4.948096 2.695208 0.000000 15 H 5.835667 4.733900 2.741811 0.964724 0.000000 16 H 5.826913 5.496534 3.770788 2.076886 2.426038 17 C 6.215168 5.809747 4.253472 3.733329 4.484276 18 C 7.036667 6.966784 5.469632 4.490329 5.193891 19 C 7.429940 7.689950 6.511680 5.817884 6.473312 20 C 7.080771 7.423161 6.573676 6.440945 7.083884 21 C 6.273220 6.357479 5.608179 5.942183 6.587282 22 C 5.795724 5.456352 4.352615 4.648217 5.331838 23 H 5.425145 4.751574 3.744698 4.586070 5.233081 24 H 6.292970 6.435570 6.016520 6.736130 7.345891 25 H 7.669701 8.221050 7.559586 7.507393 8.126424 26 H 8.239476 8.648598 7.464558 6.539515 7.163054 27 H 7.610032 7.489698 5.799503 4.303832 4.987674 28 O 6.301391 4.954055 2.838647 2.735443 3.572203 29 H 6.496041 4.905588 2.556195 2.249726 3.047751 30 H 7.253805 6.356340 4.170283 2.513936 3.435391 16 17 18 19 20 16 H 0.000000 17 C 2.785267 0.000000 18 C 3.034271 1.396995 0.000000 19 C 4.239045 2.423021 1.390563 0.000000 20 C 5.041417 2.800821 2.410158 1.392463 0.000000 21 C 4.898276 2.417804 2.774211 2.405333 1.390992 22 C 3.899231 1.393936 2.403746 2.781948 2.414719 23 H 4.280561 2.142933 3.383581 3.863478 3.394810 24 H 5.826772 3.396068 3.857969 3.389170 2.148858 25 H 6.039100 3.884391 3.393084 2.151664 1.083574 26 H 4.818493 3.402072 2.146918 1.083688 2.151266 27 H 2.775574 2.151837 1.084918 2.144610 3.390489 28 O 3.356861 2.402388 3.662012 4.794136 4.997812 29 H 3.470151 3.223329 4.393339 5.616286 5.913815 30 H 2.370752 2.127839 2.639665 4.003101 4.766000 21 22 23 24 25 21 C 0.000000 22 C 1.392225 0.000000 23 H 2.150195 1.081543 0.000000 24 H 1.083789 2.145844 2.472187 0.000000 25 H 2.151254 3.397213 4.290752 2.479077 0.000000 26 H 3.389561 3.865603 4.947118 4.287687 2.480890 27 H 3.859000 3.388297 4.281328 4.942723 4.285482 28 O 4.161810 2.787671 2.454393 4.793483 6.050737 29 H 5.105289 3.720377 3.335611 5.729455 6.977637 30 H 4.499584 3.347815 3.674254 5.438456 5.827379 26 27 28 29 30 26 H 0.000000 27 H 2.465628 0.000000 28 O 5.749689 4.011368 0.000000 29 H 6.525160 4.569566 0.966757 0.000000 30 H 4.694521 2.443326 2.062835 2.320343 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.565746 1.690515 -0.126794 2 6 0 0.658535 1.408637 0.782274 3 6 0 1.462401 0.171534 0.441514 4 6 0 2.370815 0.153074 -0.620275 5 6 0 3.093726 -0.998861 -0.912731 6 6 0 2.920195 -2.149737 -0.149007 7 6 0 2.023894 -2.139172 0.914836 8 6 0 1.305345 -0.984520 1.208218 9 1 0 0.613595 -0.982732 2.043226 10 1 0 1.887470 -3.026912 1.520989 11 1 0 3.484387 -3.045992 -0.378081 12 1 0 3.793813 -0.997750 -1.739974 13 1 0 2.517522 1.042383 -1.218649 14 8 0 1.436870 2.614024 0.685631 15 1 0 2.289845 2.468297 1.112114 16 1 0 0.277749 1.302600 1.803692 17 6 0 -1.570136 0.563114 -0.144691 18 6 0 -2.489434 0.445855 0.900649 19 6 0 -3.408373 -0.597510 0.925294 20 6 0 -3.427481 -1.532923 -0.106012 21 6 0 -2.523020 -1.415405 -1.156249 22 6 0 -1.597410 -0.375600 -1.174802 23 1 0 -0.897118 -0.284948 -1.994015 24 1 0 -2.536381 -2.135289 -1.966303 25 1 0 -4.147679 -2.342426 -0.093702 26 1 0 -4.116119 -0.674275 1.742352 27 1 0 -2.493168 1.181365 1.698182 28 8 0 -0.148139 1.989249 -1.454474 29 1 0 0.544405 2.659550 -1.379000 30 1 0 -1.048032 2.575940 0.306570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7619383 0.4269210 0.3390220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.0759192740 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000865 0.001504 0.000988 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 1166 461. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2024 1272. Error on total polarization charges = 0.01511 SCF Done: E(RB3LYP) = -692.575287473 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000099978 0.000689777 0.000385163 2 6 -0.000438222 0.000176874 0.000068388 3 6 -0.000278407 0.000172603 -0.000018757 4 6 -0.000009065 -0.000007585 0.000034334 5 6 0.000053950 0.000031257 0.000073763 6 6 0.000049902 0.000051878 0.000063705 7 6 -0.000016242 -0.000107860 -0.000082906 8 6 0.000175358 -0.000171175 -0.000007358 9 1 -0.000020060 0.000015855 -0.000051377 10 1 0.000005540 -0.000013374 0.000015407 11 1 -0.000005001 -0.000012406 0.000021835 12 1 -0.000021570 0.000025502 -0.000005823 13 1 -0.000036512 0.000072417 -0.000040547 14 8 0.000368000 -0.000371398 0.000222382 15 1 -0.000046603 0.000050143 0.000006258 16 1 -0.000038336 -0.000026094 -0.000237995 17 6 -0.000291210 -0.000502542 -0.000170352 18 6 0.000024325 0.000384471 0.000257666 19 6 0.000293193 0.000049131 -0.000053772 20 6 -0.000145305 -0.000290665 -0.000197805 21 6 0.000062699 0.000297977 0.000218303 22 6 0.000335855 0.000032736 -0.000085649 23 1 0.000034019 0.000050855 0.000028147 24 1 0.000014424 -0.000027375 0.000018112 25 1 0.000027697 -0.000002855 0.000001644 26 1 -0.000082433 0.000011891 0.000024793 27 1 -0.000093833 -0.000031821 0.000002190 28 8 -0.000081453 -0.000494237 -0.000443416 29 1 0.000115495 -0.000040965 -0.000019011 30 1 -0.000056183 -0.000013015 -0.000027325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689777 RMS 0.000183737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583991 RMS 0.000128621 Search for a local minimum. Step number 18 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -9.49D-06 DEPred=-7.53D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 5.0454D+00 1.4972D-01 Trust test= 1.26D+00 RLast= 4.99D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00129 0.00197 0.00366 0.00403 0.00767 Eigenvalues --- 0.01173 0.01270 0.01748 0.01754 0.01763 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.01770 0.01775 0.01776 Eigenvalues --- 0.01789 0.01813 0.01850 0.04692 0.05280 Eigenvalues --- 0.05540 0.06484 0.08053 0.08375 0.15430 Eigenvalues --- 0.15909 0.15986 0.15992 0.15997 0.16000 Eigenvalues --- 0.16001 0.16014 0.16019 0.16033 0.16072 Eigenvalues --- 0.16719 0.18357 0.18404 0.20313 0.21984 Eigenvalues --- 0.22002 0.22025 0.22037 0.23112 0.23407 Eigenvalues --- 0.24517 0.25621 0.27456 0.28709 0.31030 Eigenvalues --- 0.31744 0.33197 0.34777 0.34790 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34828 Eigenvalues --- 0.34834 0.34917 0.34959 0.35542 0.37831 Eigenvalues --- 0.38220 0.38519 0.39166 0.39442 0.40606 Eigenvalues --- 0.41555 0.41720 0.41771 0.41798 0.41866 Eigenvalues --- 0.42025 0.42867 0.48871 0.59182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-1.31069073D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00541 -0.84105 -0.24079 0.05498 0.03603 RFO-DIIS coefs: -0.01458 Iteration 1 RMS(Cart)= 0.01883325 RMS(Int)= 0.00011571 Iteration 2 RMS(Cart)= 0.00019284 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93043 0.00014 -0.00038 0.00025 -0.00013 2.93030 R2 2.85352 0.00012 -0.00065 0.00062 -0.00003 2.85349 R3 2.69004 -0.00058 0.00045 -0.00126 -0.00082 2.68922 R4 2.07387 0.00006 -0.00027 0.00028 0.00002 2.07388 R5 2.86138 -0.00006 -0.00014 0.00013 -0.00002 2.86137 R6 2.71760 -0.00034 -0.00079 -0.00070 -0.00150 2.71610 R7 2.06969 0.00009 -0.00001 0.00020 0.00020 2.06989 R8 2.64086 0.00007 -0.00045 0.00009 -0.00036 2.64050 R9 2.63816 0.00021 -0.00005 0.00034 0.00029 2.63844 R10 2.62875 0.00008 0.00005 0.00014 0.00019 2.62894 R11 2.04444 0.00009 0.00017 0.00011 0.00028 2.04472 R12 2.63066 0.00008 -0.00015 -0.00000 -0.00015 2.63051 R13 2.04794 0.00001 0.00002 0.00000 0.00002 2.04796 R14 2.62884 0.00016 0.00013 0.00018 0.00031 2.62915 R15 2.04760 0.00001 -0.00002 0.00002 -0.00000 2.04760 R16 2.62910 0.00004 -0.00009 -0.00005 -0.00014 2.62896 R17 2.04764 0.00001 -0.00001 0.00002 0.00001 2.04765 R18 2.04908 0.00002 -0.00004 0.00001 -0.00003 2.04904 R19 1.82306 0.00000 -0.00032 0.00002 -0.00031 1.82275 R20 2.63994 -0.00040 -0.00009 -0.00065 -0.00074 2.63920 R21 2.63416 0.00039 0.00015 0.00055 0.00070 2.63486 R22 2.62778 0.00015 -0.00024 0.00033 0.00009 2.62788 R23 2.05020 0.00010 0.00001 0.00016 0.00016 2.05036 R24 2.63137 -0.00008 0.00024 -0.00044 -0.00020 2.63118 R25 2.04787 -0.00000 -0.00005 0.00002 -0.00003 2.04785 R26 2.62859 0.00029 -0.00022 0.00063 0.00041 2.62900 R27 2.04766 0.00002 0.00000 0.00002 0.00002 2.04768 R28 2.63092 -0.00005 0.00002 -0.00024 -0.00022 2.63071 R29 2.04807 0.00000 0.00001 -0.00003 -0.00002 2.04805 R30 2.04382 0.00006 0.00022 0.00004 0.00025 2.04408 R31 1.82691 -0.00011 -0.00043 0.00003 -0.00040 1.82651 A1 1.97835 -0.00033 0.00025 -0.00088 -0.00063 1.97772 A2 1.93189 0.00058 -0.00077 0.00188 0.00111 1.93300 A3 1.83601 -0.00006 -0.00015 -0.00030 -0.00044 1.83557 A4 1.91852 -0.00024 0.00050 -0.00072 -0.00022 1.91830 A5 1.89098 0.00015 0.00021 -0.00011 0.00011 1.89109 A6 1.90489 -0.00009 -0.00006 0.00014 0.00008 1.90496 A7 2.02163 -0.00016 -0.00220 0.00046 -0.00174 2.01989 A8 1.80857 0.00054 -0.00056 0.00134 0.00078 1.80935 A9 1.86484 -0.00026 0.00050 -0.00179 -0.00128 1.86356 A10 1.96314 -0.00033 0.00065 -0.00063 0.00002 1.96316 A11 1.89163 0.00024 0.00120 0.00035 0.00155 1.89318 A12 1.90921 -0.00003 0.00043 0.00021 0.00064 1.90985 A13 2.12572 -0.00008 -0.00022 -0.00019 -0.00041 2.12531 A14 2.08660 0.00008 0.00004 0.00032 0.00036 2.08696 A15 2.07084 -0.00001 0.00020 -0.00014 0.00006 2.07090 A16 2.10422 0.00002 0.00003 0.00009 0.00012 2.10434 A17 2.09154 -0.00003 -0.00016 -0.00011 -0.00027 2.09126 A18 2.08742 0.00001 0.00013 0.00002 0.00015 2.08757 A19 2.09958 -0.00001 -0.00006 -0.00002 -0.00008 2.09950 A20 2.08903 -0.00003 -0.00005 -0.00012 -0.00017 2.08886 A21 2.09457 0.00004 0.00011 0.00014 0.00025 2.09482 A22 2.08700 0.00002 -0.00004 0.00001 -0.00003 2.08697 A23 2.09779 -0.00001 -0.00002 0.00002 -0.00001 2.09779 A24 2.09837 -0.00001 0.00007 -0.00003 0.00004 2.09841 A25 2.09478 -0.00000 0.00006 0.00002 0.00008 2.09486 A26 2.09751 -0.00001 0.00000 -0.00011 -0.00011 2.09740 A27 2.09088 0.00002 -0.00007 0.00010 0.00002 2.09090 A28 2.10987 -0.00002 -0.00019 0.00004 -0.00014 2.10973 A29 2.08670 -0.00003 0.00031 -0.00033 -0.00001 2.08669 A30 2.08661 0.00005 -0.00013 0.00028 0.00016 2.08677 A31 1.89886 0.00012 0.00027 0.00045 0.00073 1.89959 A32 2.08461 -0.00003 0.00111 -0.00027 0.00084 2.08545 A33 2.12300 0.00003 -0.00111 0.00036 -0.00075 2.12225 A34 2.07553 0.00000 0.00000 -0.00009 -0.00009 2.07544 A35 2.10727 0.00003 -0.00010 0.00015 0.00004 2.10731 A36 2.08912 -0.00002 -0.00043 0.00013 -0.00031 2.08882 A37 2.08675 -0.00001 0.00054 -0.00027 0.00027 2.08702 A38 2.09437 0.00009 0.00008 0.00012 0.00020 2.09457 A39 2.09220 -0.00013 0.00023 -0.00054 -0.00031 2.09189 A40 2.09654 0.00005 -0.00031 0.00042 0.00012 2.09666 A41 2.08693 -0.00006 0.00012 -0.00020 -0.00008 2.08685 A42 2.09736 0.00004 -0.00017 0.00017 0.00000 2.09736 A43 2.09887 0.00001 0.00005 0.00003 0.00008 2.09895 A44 2.10071 -0.00007 -0.00024 0.00004 -0.00020 2.10051 A45 2.09462 0.00002 0.00019 -0.00010 0.00009 2.09471 A46 2.08785 0.00005 0.00006 0.00006 0.00012 2.08797 A47 2.10148 0.00001 0.00015 -0.00003 0.00013 2.10160 A48 2.08362 0.00002 0.00009 0.00006 0.00016 2.08377 A49 2.09806 -0.00002 -0.00025 -0.00004 -0.00028 2.09778 A50 1.85756 0.00002 0.00021 0.00052 0.00072 1.85828 D1 1.02035 0.00003 0.00614 -0.00040 0.00575 1.02610 D2 -3.10438 -0.00009 0.00520 0.00009 0.00528 -3.09909 D3 -1.08874 0.00002 0.00564 0.00019 0.00583 -1.08291 D4 -1.14458 0.00015 0.00590 -0.00025 0.00565 -1.13893 D5 1.01388 0.00003 0.00495 0.00024 0.00519 1.01907 D6 3.02952 0.00014 0.00539 0.00034 0.00573 3.03525 D7 3.08328 -0.00000 0.00644 -0.00119 0.00526 3.08854 D8 -1.04144 -0.00012 0.00550 -0.00071 0.00479 -1.03665 D9 0.97420 -0.00002 0.00594 -0.00060 0.00533 0.97953 D10 1.40849 -0.00016 0.00097 -0.00023 0.00073 1.40922 D11 -1.72277 -0.00016 0.00083 -0.00063 0.00020 -1.72257 D12 -2.70250 0.00018 0.00052 0.00103 0.00155 -2.70095 D13 0.44942 0.00018 0.00039 0.00063 0.00102 0.45044 D14 -0.62231 0.00001 0.00086 0.00072 0.00158 -0.62073 D15 2.52961 0.00002 0.00073 0.00032 0.00105 2.53066 D16 -0.86032 -0.00010 0.00242 0.00054 0.00296 -0.85736 D17 -3.05913 0.00009 0.00229 0.00084 0.00314 -3.05599 D18 1.15239 0.00010 0.00177 0.00132 0.00309 1.15548 D19 1.36093 0.00024 0.01993 0.00243 0.02236 1.38329 D20 -1.78802 0.00026 0.02230 0.00150 0.02379 -1.76422 D21 -0.71454 -0.00010 0.02180 0.00079 0.02259 -0.69195 D22 2.41970 -0.00008 0.02417 -0.00015 0.02402 2.44373 D23 -2.82765 -0.00002 0.02002 0.00069 0.02071 -2.80694 D24 0.30659 0.00000 0.02239 -0.00025 0.02214 0.32873 D25 -2.98492 -0.00000 -0.00794 0.00215 -0.00579 -2.99071 D26 -0.78864 -0.00003 -0.01065 0.00326 -0.00739 -0.79604 D27 1.31437 0.00004 -0.00842 0.00344 -0.00497 1.30940 D28 -3.13884 0.00000 0.00146 -0.00027 0.00118 -3.13765 D29 0.00710 -0.00000 0.00194 -0.00064 0.00130 0.00840 D30 0.01004 -0.00003 -0.00089 0.00065 -0.00024 0.00980 D31 -3.12721 -0.00003 -0.00040 0.00028 -0.00012 -3.12733 D32 3.13481 -0.00000 -0.00196 0.00084 -0.00112 3.13369 D33 -0.00611 0.00000 -0.00186 0.00110 -0.00076 -0.00687 D34 -0.01390 0.00002 0.00033 -0.00007 0.00027 -0.01364 D35 3.12836 0.00003 0.00043 0.00020 0.00063 3.12899 D36 -0.00003 0.00001 0.00082 -0.00072 0.00010 0.00007 D37 3.14061 0.00001 0.00058 -0.00033 0.00026 3.14087 D38 3.13723 0.00001 0.00033 -0.00035 -0.00002 3.13721 D39 -0.00532 0.00001 0.00010 0.00004 0.00014 -0.00518 D40 -0.00635 0.00001 -0.00017 0.00019 0.00002 -0.00633 D41 -3.14125 0.00001 -0.00058 0.00086 0.00029 -3.14096 D42 3.13621 0.00001 0.00006 -0.00020 -0.00014 3.13607 D43 0.00130 0.00001 -0.00034 0.00047 0.00013 0.00143 D44 0.00254 -0.00001 -0.00038 0.00039 0.00001 0.00255 D45 -3.13243 -0.00001 0.00002 -0.00001 0.00001 -3.13243 D46 3.13744 -0.00001 0.00002 -0.00028 -0.00026 3.13718 D47 0.00247 -0.00000 0.00042 -0.00068 -0.00026 0.00221 D48 0.00772 -0.00000 0.00030 -0.00045 -0.00016 0.00756 D49 -3.13454 -0.00001 0.00020 -0.00071 -0.00052 -3.13506 D50 -3.14047 -0.00001 -0.00010 -0.00005 -0.00016 -3.14062 D51 0.00045 -0.00001 -0.00020 -0.00032 -0.00052 -0.00006 D52 -3.11866 0.00000 -0.00040 0.00020 -0.00020 -3.11886 D53 0.03240 -0.00000 -0.00029 -0.00031 -0.00060 0.03180 D54 0.01289 -0.00000 -0.00028 0.00059 0.00031 0.01320 D55 -3.11923 -0.00000 -0.00017 0.00008 -0.00009 -3.11932 D56 3.12634 -0.00002 0.00014 0.00012 0.00026 3.12660 D57 -0.02334 -0.00000 -0.00012 0.00012 0.00000 -0.02334 D58 -0.00498 -0.00001 0.00000 -0.00028 -0.00027 -0.00525 D59 3.12853 0.00000 -0.00026 -0.00027 -0.00053 3.12799 D60 -0.01067 0.00001 0.00040 -0.00066 -0.00025 -0.01092 D61 -3.14018 -0.00000 -0.00008 -0.00002 -0.00011 -3.14028 D62 3.12147 0.00001 0.00029 -0.00015 0.00014 3.12161 D63 -0.00804 -0.00000 -0.00020 0.00048 0.00029 -0.00776 D64 0.00040 -0.00001 -0.00025 0.00040 0.00015 0.00055 D65 -3.13289 -0.00002 -0.00034 0.00020 -0.00014 -3.13303 D66 3.12988 0.00001 0.00024 -0.00024 -0.00000 3.12988 D67 -0.00341 -0.00000 0.00015 -0.00044 -0.00029 -0.00370 D68 0.00745 -0.00001 -0.00002 -0.00009 -0.00011 0.00734 D69 -3.13379 -0.00001 0.00009 -0.00057 -0.00048 -3.13427 D70 3.14074 -0.00000 0.00006 0.00011 0.00018 3.14091 D71 -0.00051 -0.00000 0.00017 -0.00037 -0.00020 -0.00070 D72 -0.00514 0.00002 0.00014 0.00003 0.00018 -0.00496 D73 -3.13858 0.00000 0.00041 0.00003 0.00044 -3.13814 D74 3.13611 0.00002 0.00004 0.00051 0.00055 3.13665 D75 0.00267 0.00001 0.00030 0.00050 0.00081 0.00347 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.063407 0.001800 NO RMS Displacement 0.018844 0.001200 NO Predicted change in Energy=-6.546843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652132 0.802342 -0.092325 2 6 0 0.307078 0.120416 1.256905 3 6 0 1.444127 0.018285 2.251592 4 6 0 1.833204 1.105464 3.038412 5 6 0 2.884714 0.985067 3.941295 6 6 0 3.563402 -0.223267 4.071637 7 6 0 3.178724 -1.313831 3.298090 8 6 0 2.123984 -1.192259 2.399120 9 1 0 1.826521 -2.048738 1.804408 10 1 0 3.694763 -2.261394 3.397845 11 1 0 4.381780 -0.315434 4.775784 12 1 0 3.174918 1.837768 4.543924 13 1 0 1.310663 2.048715 2.949025 14 8 0 -0.793591 0.896962 1.758234 15 1 0 -0.982661 0.621324 2.663029 16 1 0 -0.038932 -0.891534 1.020258 17 6 0 1.764226 0.110949 -0.844210 18 6 0 1.478580 -1.028559 -1.599478 19 6 0 2.487348 -1.701347 -2.280319 20 6 0 3.797420 -1.233115 -2.224319 21 6 0 4.087380 -0.091542 -1.483914 22 6 0 3.077980 0.575434 -0.795275 23 1 0 3.305693 1.464619 -0.222978 24 1 0 5.103397 0.283205 -1.440847 25 1 0 4.584127 -1.750779 -2.760296 26 1 0 2.249395 -2.583424 -2.863130 27 1 0 0.457103 -1.388796 -1.663100 28 8 0 0.979556 2.173149 0.104721 29 1 0 0.277359 2.546407 0.654093 30 1 0 -0.264751 0.733806 -0.691513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550648 0.000000 3 C 2.595371 1.514170 0.000000 4 C 3.359811 2.544238 1.397292 0.000000 5 C 4.613882 3.820704 2.421788 1.391175 0.000000 6 C 5.183237 4.317924 2.803968 2.413848 1.392005 7 C 4.728294 3.803925 2.424565 2.780440 2.405222 8 C 3.514553 2.515733 1.396204 2.402661 2.774485 9 H 3.620144 2.704384 2.149135 3.387005 3.858761 10 H 5.552060 4.661872 3.402381 3.863978 3.389842 11 H 6.233633 5.401450 3.887508 3.395976 2.151484 12 H 5.378788 4.688101 3.400138 2.145467 1.083733 13 H 3.352151 2.754776 2.151016 1.082017 2.143265 14 O 2.350242 1.437299 2.454151 2.929570 4.278253 15 H 3.208939 1.972693 2.534213 2.881736 4.089360 16 H 2.141174 1.095339 2.131530 3.400860 4.538921 17 C 1.510003 2.556962 3.113686 4.008562 4.992057 18 C 2.511319 3.294159 3.990966 5.117601 6.060699 19 C 3.797867 4.536998 4.958191 6.049380 6.788461 20 C 4.310605 5.112089 5.209392 6.084688 6.615751 21 C 3.812673 4.674152 4.577429 5.192838 5.660246 22 C 2.535816 3.477986 3.501898 4.065410 4.758177 23 H 2.738077 3.603974 3.417720 3.596370 4.212881 24 H 4.679933 5.505365 5.205242 5.606606 5.863670 25 H 5.394171 6.158931 6.173185 7.025007 7.435334 26 H 4.657470 5.296984 5.794630 6.972038 7.709602 27 H 2.703046 3.290389 4.275384 5.497200 6.552692 28 O 1.423075 2.448156 3.077064 3.236543 4.445275 29 H 1.933741 2.499940 3.210101 3.190916 4.476805 30 H 1.097451 2.121219 3.477658 4.295566 5.607600 6 7 8 9 10 6 C 0.000000 7 C 1.391288 0.000000 8 C 2.410017 1.391187 0.000000 9 H 3.389605 2.144673 1.084308 0.000000 10 H 2.150631 1.083569 2.146590 2.464669 0.000000 11 H 1.083541 2.151214 3.393375 4.285180 2.481425 12 H 2.149846 3.388907 3.858200 4.942474 4.287990 13 H 3.390721 3.862411 3.386414 4.285485 4.945949 14 O 5.058669 4.799796 3.645246 3.942622 5.727902 15 H 4.833652 4.633060 3.606933 3.969630 5.543312 16 H 4.768050 3.964866 2.582616 2.331079 4.633564 17 C 5.245406 4.603200 3.513825 3.418085 5.229724 18 C 6.095615 5.192113 4.053656 3.570471 5.603980 19 C 6.609837 5.634431 4.721054 4.152392 5.832071 20 C 6.380722 5.557544 4.917138 4.558543 5.716347 21 C 5.581760 5.018685 4.488257 4.444677 5.356676 22 C 4.955844 4.509446 3.773461 3.900099 5.100027 23 H 4.621589 4.487073 3.915461 4.317629 5.210078 24 H 5.745918 5.358397 5.079296 5.167935 5.645545 25 H 7.074637 6.234591 5.743155 5.341319 6.242948 26 H 7.442308 6.358942 5.444479 4.717057 6.433709 27 H 6.625312 5.659173 4.395310 3.786085 6.070999 28 O 5.306175 5.214688 4.230833 4.629321 6.154851 29 H 5.490790 5.505458 4.520261 4.983822 6.505518 30 H 6.185332 5.653960 4.355203 4.283175 6.432093 11 12 13 14 15 11 H 0.000000 12 H 2.479224 0.000000 13 H 4.284625 2.462448 0.000000 14 O 6.112281 4.939053 2.678135 0.000000 15 H 5.841102 4.722601 2.716353 0.964560 0.000000 16 H 5.829114 5.494920 3.766513 2.076737 2.424471 17 C 6.214316 5.831290 4.283607 3.732688 4.484037 18 C 7.041384 6.988189 5.494241 4.488276 5.191221 19 C 7.436277 7.718055 6.541681 5.815985 6.470892 20 C 7.084141 7.458347 6.611948 6.440135 7.083380 21 C 6.270615 6.394502 5.651708 5.942436 6.588674 22 C 5.790530 5.487252 4.394741 4.648963 5.333927 23 H 5.414256 4.783272 3.792481 4.588199 5.237381 24 H 6.286939 6.477128 6.064061 6.736861 7.348212 25 H 7.674221 8.259248 7.599216 7.506498 8.125790 26 H 8.248870 8.675712 7.491267 6.536808 7.159262 27 H 7.616720 7.504957 5.815217 4.300518 4.982859 28 O 6.291821 4.963731 2.866214 2.739856 3.578183 29 H 6.482649 4.901918 2.565565 2.255378 3.054409 30 H 7.251379 6.360806 4.179047 2.511485 3.432346 16 17 18 19 20 16 H 0.000000 17 C 2.780754 0.000000 18 C 3.030616 1.396604 0.000000 19 C 4.234583 2.422753 1.390612 0.000000 20 C 5.036025 2.800908 2.410247 1.392360 0.000000 21 C 4.892577 2.418112 2.774382 2.405376 1.391209 22 C 3.894008 1.394306 2.403667 2.781714 2.414665 23 H 4.275934 2.143472 3.383642 3.863377 3.394838 24 H 5.820704 3.396426 3.858133 3.389229 2.149099 25 H 6.033537 3.884490 3.393159 2.151582 1.083585 26 H 4.814523 3.401628 2.146760 1.083675 2.151232 27 H 2.773757 2.151369 1.085004 2.144888 3.390712 28 O 3.356755 2.401842 3.661181 4.793075 4.996740 29 H 3.471823 3.222908 4.393392 5.615892 5.912772 30 H 2.371262 2.127913 2.639987 4.003539 4.766498 21 22 23 24 25 21 C 0.000000 22 C 1.392109 0.000000 23 H 2.150031 1.081678 0.000000 24 H 1.083781 2.145804 2.471980 0.000000 25 H 2.151506 3.397213 4.290824 2.479452 0.000000 26 H 3.389676 3.865354 4.947002 4.287864 2.480896 27 H 3.859260 3.388262 4.281402 4.942979 4.285698 28 O 4.160668 2.786767 2.453633 4.792362 6.049667 29 H 5.103539 3.718720 3.333216 5.727260 6.976541 30 H 4.500015 3.348089 3.674464 5.438893 5.827920 26 27 28 29 30 26 H 0.000000 27 H 2.465669 0.000000 28 O 5.748531 4.010686 0.000000 29 H 6.524948 4.570286 0.966547 0.000000 30 H 4.694770 2.443459 2.062521 2.321651 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.559941 1.689879 -0.134169 2 6 0 0.659777 1.408607 0.781082 3 6 0 1.462727 0.169888 0.444097 4 6 0 2.393991 0.157594 -0.597547 5 6 0 3.114890 -0.996096 -0.888531 6 6 0 2.916200 -2.154897 -0.143293 7 6 0 1.996610 -2.150663 0.900747 8 6 0 1.280155 -0.994437 1.192697 9 1 0 0.569802 -0.997772 2.011910 10 1 0 1.840455 -3.044800 1.492573 11 1 0 3.478975 -3.052408 -0.370934 12 1 0 3.833105 -0.989756 -1.700075 13 1 0 2.560189 1.053335 -1.181316 14 8 0 1.440072 2.611939 0.686436 15 1 0 2.288703 2.467898 1.121700 16 1 0 0.272742 1.304613 1.800472 17 6 0 -1.568320 0.566010 -0.148257 18 6 0 -2.492358 0.458389 0.893412 19 6 0 -3.414946 -0.581753 0.920547 20 6 0 -3.433085 -1.523454 -0.104898 21 6 0 -2.523629 -1.415621 -1.152144 22 6 0 -1.594534 -0.379129 -1.173008 23 1 0 -0.890672 -0.295853 -1.990120 24 1 0 -2.535746 -2.140672 -1.957586 25 1 0 -4.156061 -2.330457 -0.090437 26 1 0 -4.126325 -0.650782 1.735119 27 1 0 -2.496652 1.198898 1.686421 28 8 0 -0.137873 1.978969 -1.462110 29 1 0 0.558808 2.644971 -1.389380 30 1 0 -1.040136 2.579626 0.292634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7645159 0.4269804 0.3385773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.2759967586 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000429 0.001583 0.001338 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 14467248. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 162 155. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 156. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1694 158. Error on total polarization charges = 0.01506 SCF Done: E(RB3LYP) = -692.575297031 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000012439 0.000482205 0.000203633 2 6 -0.000315885 0.000105965 0.000010850 3 6 -0.000193875 -0.000020268 0.000029631 4 6 -0.000000974 0.000042446 -0.000033184 5 6 0.000048815 0.000040528 0.000067421 6 6 0.000018607 0.000029533 0.000063964 7 6 -0.000030445 -0.000056443 -0.000064306 8 6 0.000133810 -0.000119809 0.000017433 9 1 -0.000022836 0.000014023 -0.000027453 10 1 0.000002698 -0.000013378 0.000011071 11 1 0.000000294 -0.000015269 0.000013233 12 1 -0.000003470 0.000008680 -0.000005039 13 1 -0.000011692 0.000037202 -0.000002798 14 8 0.000204028 -0.000168353 0.000032446 15 1 -0.000055088 -0.000015450 0.000155510 16 1 0.000003013 -0.000035184 -0.000091820 17 6 0.000088584 -0.000106100 -0.000128673 18 6 -0.000112664 0.000235861 0.000231743 19 6 0.000243851 0.000003496 -0.000096761 20 6 -0.000097853 -0.000205665 -0.000119687 21 6 0.000010634 0.000156018 0.000153916 22 6 0.000207455 0.000059111 -0.000064117 23 1 -0.000011632 -0.000031992 -0.000003535 24 1 0.000013026 -0.000017073 -0.000000922 25 1 0.000023873 0.000009089 0.000002601 26 1 -0.000062259 -0.000000387 0.000013182 27 1 -0.000039005 -0.000042754 -0.000029362 28 8 0.000055416 -0.000398187 -0.000343541 29 1 -0.000035416 0.000050851 0.000055216 30 1 -0.000048573 -0.000028696 -0.000050656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482205 RMS 0.000119633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376397 RMS 0.000082594 Search for a local minimum. Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -9.56D-06 DEPred=-6.55D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.0454D+00 1.7785D-01 Trust test= 1.46D+00 RLast= 5.93D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00182 0.00199 0.00369 0.00401 0.00769 Eigenvalues --- 0.01171 0.01273 0.01748 0.01753 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01770 0.01771 0.01774 0.01776 Eigenvalues --- 0.01789 0.01818 0.01855 0.04589 0.05233 Eigenvalues --- 0.05547 0.06424 0.07914 0.08382 0.15171 Eigenvalues --- 0.15645 0.15986 0.15993 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16014 0.16034 0.16130 Eigenvalues --- 0.16424 0.17295 0.18323 0.20207 0.21952 Eigenvalues --- 0.21983 0.22005 0.22040 0.22987 0.23408 Eigenvalues --- 0.24438 0.25630 0.26183 0.28708 0.30580 Eigenvalues --- 0.31837 0.33090 0.34757 0.34781 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34824 Eigenvalues --- 0.34835 0.34885 0.34917 0.35209 0.38006 Eigenvalues --- 0.38235 0.38524 0.38868 0.39423 0.40498 Eigenvalues --- 0.41506 0.41678 0.41753 0.41800 0.41861 Eigenvalues --- 0.41995 0.42872 0.44512 0.58826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-3.70396437D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19259 0.00540 -0.26228 -0.12406 0.14816 RFO-DIIS coefs: 0.02930 0.01090 Iteration 1 RMS(Cart)= 0.00229852 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93030 0.00026 -0.00010 0.00045 0.00035 2.93066 R2 2.85349 0.00018 0.00035 0.00027 0.00062 2.85411 R3 2.68922 -0.00038 -0.00075 -0.00025 -0.00101 2.68822 R4 2.07388 0.00007 0.00008 0.00012 0.00020 2.07408 R5 2.86137 0.00002 -0.00021 0.00026 0.00006 2.86142 R6 2.71610 -0.00015 -0.00081 0.00002 -0.00080 2.71530 R7 2.06989 0.00005 0.00014 0.00005 0.00019 2.07008 R8 2.64050 0.00009 -0.00009 0.00019 0.00010 2.64060 R9 2.63844 0.00014 0.00015 0.00014 0.00029 2.63873 R10 2.62894 0.00008 -0.00001 0.00016 0.00015 2.62909 R11 2.04472 0.00004 0.00014 0.00001 0.00015 2.04486 R12 2.63051 0.00005 -0.00005 0.00005 0.00000 2.63051 R13 2.04796 0.00001 0.00001 0.00000 0.00001 2.04797 R14 2.62915 0.00011 0.00011 0.00011 0.00022 2.62937 R15 2.04760 0.00001 -0.00001 0.00003 0.00002 2.04761 R16 2.62896 0.00002 -0.00007 0.00000 -0.00007 2.62889 R17 2.04765 0.00001 -0.00001 0.00003 0.00002 2.04767 R18 2.04904 0.00001 0.00001 -0.00001 -0.00000 2.04904 R19 1.82275 0.00016 -0.00028 0.00036 0.00008 1.82283 R20 2.63920 -0.00017 -0.00055 -0.00003 -0.00058 2.63862 R21 2.63486 0.00018 0.00051 0.00001 0.00052 2.63538 R22 2.62788 0.00016 0.00009 0.00032 0.00041 2.62828 R23 2.05036 0.00006 0.00010 0.00004 0.00014 2.05050 R24 2.63118 -0.00007 -0.00019 -0.00015 -0.00034 2.63084 R25 2.04785 0.00001 -0.00003 0.00005 0.00002 2.04787 R26 2.62900 0.00019 0.00024 0.00029 0.00053 2.62954 R27 2.04768 0.00001 0.00000 0.00001 0.00002 2.04769 R28 2.63071 -0.00002 -0.00020 -0.00005 -0.00025 2.63046 R29 2.04805 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R30 2.04408 -0.00003 0.00012 -0.00012 -0.00001 2.04407 R31 1.82651 0.00008 -0.00035 0.00036 0.00001 1.82652 A1 1.97772 -0.00011 -0.00045 -0.00014 -0.00059 1.97713 A2 1.93300 0.00034 0.00135 0.00046 0.00181 1.93481 A3 1.83557 -0.00006 -0.00041 0.00003 -0.00038 1.83519 A4 1.91830 -0.00020 0.00005 -0.00064 -0.00059 1.91771 A5 1.89109 0.00006 -0.00013 -0.00029 -0.00041 1.89068 A6 1.90496 -0.00003 -0.00049 0.00063 0.00014 1.90510 A7 2.01989 -0.00004 0.00013 -0.00005 0.00008 2.01997 A8 1.80935 0.00031 0.00081 0.00041 0.00122 1.81058 A9 1.86356 -0.00012 -0.00154 0.00025 -0.00130 1.86226 A10 1.96316 -0.00022 -0.00024 -0.00059 -0.00082 1.96234 A11 1.89318 0.00009 0.00057 -0.00016 0.00041 1.89359 A12 1.90985 -0.00001 0.00019 0.00022 0.00041 1.91026 A13 2.12531 -0.00007 -0.00002 -0.00025 -0.00027 2.12505 A14 2.08696 0.00008 0.00006 0.00029 0.00035 2.08731 A15 2.07090 -0.00002 -0.00004 -0.00004 -0.00008 2.07082 A16 2.10434 0.00002 0.00005 0.00005 0.00010 2.10444 A17 2.09126 -0.00000 -0.00013 0.00007 -0.00006 2.09120 A18 2.08757 -0.00001 0.00008 -0.00012 -0.00004 2.08753 A19 2.09950 -0.00002 -0.00000 -0.00006 -0.00007 2.09943 A20 2.08886 -0.00000 -0.00015 0.00006 -0.00009 2.08877 A21 2.09482 0.00002 0.00015 0.00001 0.00016 2.09498 A22 2.08697 0.00001 0.00001 0.00001 0.00002 2.08699 A23 2.09779 0.00000 -0.00001 0.00004 0.00003 2.09781 A24 2.09841 -0.00001 0.00001 -0.00005 -0.00004 2.09836 A25 2.09486 0.00001 -0.00003 0.00009 0.00006 2.09492 A26 2.09740 -0.00002 -0.00003 -0.00008 -0.00011 2.09729 A27 2.09090 0.00000 0.00006 -0.00001 0.00005 2.09096 A28 2.10973 -0.00001 0.00001 -0.00003 -0.00002 2.10971 A29 2.08669 -0.00003 -0.00013 -0.00011 -0.00024 2.08645 A30 2.08677 0.00004 0.00011 0.00015 0.00026 2.08703 A31 1.89959 0.00007 0.00032 -0.00000 0.00032 1.89991 A32 2.08545 -0.00017 0.00036 -0.00051 -0.00016 2.08529 A33 2.12225 0.00016 -0.00012 0.00036 0.00024 2.12249 A34 2.07544 0.00000 -0.00025 0.00016 -0.00008 2.07536 A35 2.10731 0.00002 0.00013 -0.00003 0.00010 2.10741 A36 2.08882 0.00003 -0.00017 0.00034 0.00017 2.08898 A37 2.08702 -0.00005 0.00004 -0.00030 -0.00027 2.08675 A38 2.09457 0.00003 0.00018 -0.00007 0.00011 2.09468 A39 2.09189 -0.00008 -0.00034 -0.00017 -0.00051 2.09138 A40 2.09666 0.00005 0.00017 0.00024 0.00041 2.09707 A41 2.08685 -0.00004 -0.00016 -0.00001 -0.00017 2.08669 A42 2.09736 0.00004 0.00015 0.00009 0.00025 2.09761 A43 2.09895 -0.00000 0.00000 -0.00008 -0.00008 2.09887 A44 2.10051 -0.00000 -0.00009 0.00011 0.00002 2.10053 A45 2.09471 -0.00002 0.00001 -0.00014 -0.00012 2.09458 A46 2.08797 0.00002 0.00008 0.00002 0.00010 2.08807 A47 2.10160 -0.00001 0.00019 -0.00016 0.00003 2.10163 A48 2.08377 -0.00001 0.00015 -0.00011 0.00003 2.08381 A49 2.09778 0.00001 -0.00034 0.00028 -0.00006 2.09772 A50 1.85828 0.00004 0.00049 0.00030 0.00078 1.85906 D1 1.02610 0.00000 0.00059 -0.00004 0.00056 1.02666 D2 -3.09909 -0.00007 0.00099 -0.00051 0.00048 -3.09862 D3 -1.08291 0.00001 0.00093 0.00002 0.00095 -1.08196 D4 -1.13893 0.00009 -0.00019 0.00056 0.00037 -1.13856 D5 1.01907 0.00001 0.00021 0.00008 0.00029 1.01936 D6 3.03525 0.00009 0.00015 0.00061 0.00076 3.03601 D7 3.08854 -0.00002 -0.00006 -0.00044 -0.00049 3.08804 D8 -1.03665 -0.00009 0.00034 -0.00091 -0.00058 -1.03723 D9 0.97953 -0.00001 0.00028 -0.00038 -0.00010 0.97943 D10 1.40922 -0.00010 0.00139 0.00028 0.00167 1.41090 D11 -1.72257 -0.00010 0.00186 -0.00010 0.00176 -1.72081 D12 -2.70095 0.00011 0.00288 0.00029 0.00317 -2.69778 D13 0.45044 0.00012 0.00335 -0.00009 0.00326 0.45370 D14 -0.62073 -0.00001 0.00224 0.00051 0.00275 -0.61798 D15 2.53066 -0.00000 0.00271 0.00012 0.00284 2.53350 D16 -0.85736 -0.00004 0.00186 -0.00046 0.00140 -0.85596 D17 -3.05599 0.00000 0.00142 -0.00014 0.00128 -3.05471 D18 1.15548 0.00006 0.00184 0.00021 0.00205 1.15753 D19 1.38329 0.00010 0.00083 -0.00034 0.00049 1.38378 D20 -1.76422 0.00012 0.00120 0.00041 0.00161 -1.76261 D21 -0.69195 -0.00011 -0.00018 -0.00039 -0.00056 -0.69251 D22 2.44373 -0.00009 0.00020 0.00036 0.00056 2.44429 D23 -2.80694 -0.00002 -0.00065 -0.00017 -0.00083 -2.80777 D24 0.32873 0.00000 -0.00028 0.00058 0.00029 0.32902 D25 -2.99071 -0.00000 0.00008 0.00071 0.00079 -2.98992 D26 -0.79604 0.00003 0.00065 0.00058 0.00124 -0.79480 D27 1.30940 -0.00001 0.00135 0.00014 0.00149 1.31089 D28 -3.13765 -0.00000 -0.00030 0.00033 0.00003 -3.13763 D29 0.00840 0.00000 -0.00042 0.00060 0.00018 0.00858 D30 0.00980 -0.00002 -0.00067 -0.00042 -0.00109 0.00872 D31 -3.12733 -0.00002 -0.00079 -0.00014 -0.00093 -3.12826 D32 3.13369 0.00000 0.00020 -0.00005 0.00015 3.13384 D33 -0.00687 -0.00000 0.00034 -0.00042 -0.00009 -0.00696 D34 -0.01364 0.00002 0.00057 0.00067 0.00124 -0.01240 D35 3.12899 0.00002 0.00070 0.00030 0.00100 3.12999 D36 0.00007 0.00000 0.00029 -0.00017 0.00013 0.00020 D37 3.14087 0.00000 0.00024 -0.00010 0.00014 3.14100 D38 3.13721 -0.00000 0.00041 -0.00044 -0.00003 3.13718 D39 -0.00518 -0.00000 0.00036 -0.00037 -0.00002 -0.00520 D40 -0.00633 0.00001 0.00019 0.00051 0.00070 -0.00562 D41 -3.14096 0.00000 0.00001 0.00027 0.00028 -3.14068 D42 3.13607 0.00001 0.00025 0.00044 0.00069 3.13676 D43 0.00143 0.00000 0.00007 0.00020 0.00027 0.00170 D44 0.00255 -0.00001 -0.00030 -0.00026 -0.00056 0.00199 D45 -3.13243 -0.00001 -0.00015 -0.00026 -0.00042 -3.13284 D46 3.13718 -0.00000 -0.00011 -0.00002 -0.00013 3.13705 D47 0.00221 0.00000 0.00003 -0.00002 0.00001 0.00221 D48 0.00756 -0.00001 -0.00009 -0.00034 -0.00043 0.00714 D49 -3.13506 0.00000 -0.00022 0.00003 -0.00019 -3.13525 D50 -3.14062 -0.00001 -0.00023 -0.00033 -0.00057 -3.14119 D51 -0.00006 -0.00000 -0.00036 0.00004 -0.00033 -0.00039 D52 -3.11886 -0.00000 0.00002 -0.00030 -0.00028 -3.11914 D53 0.03180 0.00001 0.00019 -0.00014 0.00005 0.03185 D54 0.01320 -0.00001 -0.00043 0.00007 -0.00036 0.01284 D55 -3.11932 0.00000 -0.00027 0.00023 -0.00004 -3.11936 D56 3.12660 -0.00002 -0.00054 0.00008 -0.00046 3.12614 D57 -0.02334 0.00000 -0.00055 0.00058 0.00002 -0.02332 D58 -0.00525 -0.00001 -0.00008 -0.00029 -0.00037 -0.00562 D59 3.12799 0.00001 -0.00009 0.00020 0.00011 3.12810 D60 -0.01092 0.00002 0.00057 0.00021 0.00078 -0.01014 D61 -3.14028 0.00000 0.00010 0.00013 0.00023 -3.14006 D62 3.12161 0.00001 0.00040 0.00006 0.00046 3.12207 D63 -0.00776 -0.00000 -0.00007 -0.00002 -0.00009 -0.00785 D64 0.00055 -0.00001 -0.00019 -0.00027 -0.00046 0.00009 D65 -3.13303 -0.00001 -0.00053 0.00007 -0.00046 -3.13349 D66 3.12988 0.00000 0.00028 -0.00019 0.00009 3.12996 D67 -0.00370 0.00000 -0.00006 0.00015 0.00009 -0.00361 D68 0.00734 -0.00001 -0.00032 0.00005 -0.00027 0.00707 D69 -3.13427 -0.00000 -0.00030 0.00021 -0.00008 -3.13436 D70 3.14091 -0.00001 0.00002 -0.00029 -0.00027 3.14064 D71 -0.00070 -0.00000 0.00005 -0.00013 -0.00008 -0.00078 D72 -0.00496 0.00002 0.00045 0.00023 0.00069 -0.00428 D73 -3.13814 -0.00000 0.00046 -0.00026 0.00020 -3.13794 D74 3.13665 0.00001 0.00043 0.00007 0.00050 3.13715 D75 0.00347 -0.00001 0.00044 -0.00042 0.00001 0.00349 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.008320 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-1.816007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651804 0.802792 -0.092248 2 6 0 0.307006 0.120295 1.256976 3 6 0 1.444044 0.018364 2.251739 4 6 0 1.831986 1.105577 3.039163 5 6 0 2.883504 0.985874 3.942250 6 6 0 3.563431 -0.221821 4.072058 7 6 0 3.180566 -1.312230 3.297185 8 6 0 2.126018 -1.191325 2.397957 9 1 0 1.829957 -2.047448 1.802035 10 1 0 3.697922 -2.259151 3.396334 11 1 0 4.381617 -0.313618 4.776492 12 1 0 3.172574 1.838644 4.545332 13 1 0 1.308400 2.048378 2.950184 14 8 0 -0.793686 0.895042 1.759827 15 1 0 -0.981567 0.618962 2.664778 16 1 0 -0.038008 -0.891722 1.018699 17 6 0 1.763996 0.110884 -0.844175 18 6 0 1.477549 -1.027117 -1.600847 19 6 0 2.486000 -1.700386 -2.282123 20 6 0 3.796634 -1.234500 -2.224244 21 6 0 4.087640 -0.094162 -1.481824 22 6 0 3.078611 0.573583 -0.793652 23 1 0 3.307151 1.461726 -0.220074 24 1 0 5.104243 0.278803 -1.437192 25 1 0 4.583165 -1.752599 -2.760076 26 1 0 2.246706 -2.581295 -2.866167 27 1 0 0.455642 -1.386113 -1.665830 28 8 0 0.979358 2.173329 0.102591 29 1 0 0.278542 2.547794 0.652914 30 1 0 -0.265163 0.733335 -0.691394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550836 0.000000 3 C 2.595620 1.514200 0.000000 4 C 3.360095 2.544119 1.397343 0.000000 5 C 4.614235 3.820768 2.421971 1.391252 0.000000 6 C 5.183517 4.318106 2.804114 2.413869 1.392005 7 C 4.728235 3.804199 2.424654 2.780474 2.405334 8 C 3.514388 2.516145 1.396358 2.402782 2.774674 9 H 3.619422 2.704732 2.149126 3.387043 3.858953 10 H 5.551984 4.662288 3.402519 3.864024 3.389909 11 H 6.233979 5.401641 3.887663 3.396034 2.151507 12 H 5.379072 4.688016 3.400265 2.145486 1.083738 13 H 3.352460 2.754496 2.151088 1.082096 2.143376 14 O 2.351198 1.436877 2.453157 2.928341 4.277025 15 H 3.209811 1.972561 2.532767 2.879764 4.087215 16 H 2.140426 1.095440 2.131929 3.401229 4.539575 17 C 1.510332 2.556901 3.113778 4.009283 4.992872 18 C 2.511233 3.294522 3.992063 5.118955 6.062570 19 C 3.798121 4.537412 4.959403 6.051218 6.790936 20 C 4.311139 5.111934 5.209489 6.085989 6.617365 21 C 3.813190 4.673352 4.576107 5.192945 5.660124 22 C 2.536512 3.477404 3.500640 4.065410 4.757816 23 H 2.738868 3.603052 3.415307 3.595216 4.210802 24 H 4.680561 5.504285 5.203182 5.606155 5.862596 25 H 5.394714 6.158732 6.173223 7.026331 7.437019 26 H 4.657294 5.297294 5.796158 6.974091 7.712635 27 H 2.702952 3.291527 4.277481 5.499073 6.555257 28 O 1.422542 2.449411 3.078741 3.238908 4.447337 29 H 1.933810 2.501690 3.211331 3.191764 4.477180 30 H 1.097556 2.121164 3.477729 4.295771 5.607899 6 7 8 9 10 6 C 0.000000 7 C 1.391404 0.000000 8 C 2.410126 1.391151 0.000000 9 H 3.389816 2.144800 1.084307 0.000000 10 H 2.150675 1.083581 2.146600 2.464935 0.000000 11 H 1.083550 2.151301 3.393453 4.285385 2.481405 12 H 2.149948 3.389091 3.858395 4.942672 4.288136 13 H 3.390807 3.862525 3.386610 4.285563 4.946076 14 O 5.057497 4.798979 3.644833 3.942529 5.727272 15 H 4.831600 4.631716 3.606302 3.969727 5.542231 16 H 4.768871 3.965796 2.583625 2.332082 4.634672 17 C 5.245762 4.602476 3.512581 3.415431 5.228676 18 C 6.097644 5.193484 4.054369 3.569996 5.605335 19 C 6.612309 5.635757 4.721427 4.151046 5.833168 20 C 6.381483 5.556236 4.915035 4.554078 5.714066 21 C 5.580027 5.014519 4.483797 4.438039 5.351213 22 C 4.954075 4.505733 3.769443 3.894422 5.095479 23 H 4.617620 4.481290 3.909967 4.311070 5.203464 24 H 5.742523 5.352219 5.073408 5.159940 5.637546 25 H 7.075394 6.233107 5.740898 5.336661 6.240323 26 H 7.445794 6.361566 5.445877 4.717073 6.436515 27 H 6.628521 5.662348 4.398007 3.788428 6.074544 28 O 5.307622 5.215350 4.231363 4.628886 6.155178 29 H 5.491066 5.505787 4.520989 4.984336 6.505784 30 H 6.185542 5.653861 4.355014 4.282460 6.431993 11 12 13 14 15 11 H 0.000000 12 H 2.479405 0.000000 13 H 4.284750 2.462444 0.000000 14 O 6.111047 4.937677 2.676920 0.000000 15 H 5.838903 4.720275 2.714523 0.964602 0.000000 16 H 5.829948 5.495441 3.766648 2.076740 2.425293 17 C 6.214824 5.832327 4.284695 3.733292 4.484307 18 C 7.043659 6.990080 5.495376 4.488578 5.191568 19 C 7.439121 7.720768 6.543470 5.816352 6.471106 20 C 7.085233 7.460619 6.613872 6.440405 7.083012 21 C 6.269059 6.395287 5.653083 5.942573 6.587846 22 C 5.788907 5.487619 4.396017 4.649545 5.333651 23 H 5.410360 4.782183 3.793376 4.588900 5.236957 24 H 6.283551 6.477272 6.065385 6.736932 7.347037 25 H 7.675359 8.261706 7.601222 7.506668 8.125244 26 H 8.252904 8.678906 7.492945 6.536721 7.159242 27 H 7.620173 7.507284 5.816400 4.301118 4.983980 28 O 6.293300 4.965900 2.869263 2.743016 3.581353 29 H 6.482807 4.901962 2.566607 2.259760 3.058736 30 H 7.251651 6.361057 4.179297 2.512761 3.433687 16 17 18 19 20 16 H 0.000000 17 C 2.778981 0.000000 18 C 3.029400 1.396298 0.000000 19 C 4.233200 2.422742 1.390828 0.000000 20 C 5.033752 2.801119 2.410350 1.392178 0.000000 21 C 4.889754 2.418256 2.774374 2.405345 1.391490 22 C 3.891664 1.394581 2.403581 2.781666 2.414812 23 H 4.273566 2.143736 3.383536 3.863326 3.394986 24 H 5.817584 3.396634 3.858124 3.389143 2.149274 25 H 6.031210 3.884709 3.393375 2.151573 1.083593 26 H 4.813186 3.401365 2.146651 1.083684 2.151324 27 H 2.773952 2.151257 1.085078 2.144980 3.390728 28 O 3.356908 2.401188 3.659610 4.791920 4.996450 29 H 3.473366 3.222791 4.392839 5.615544 5.912762 30 H 2.369985 2.127974 2.638814 4.002788 4.766571 21 22 23 24 25 21 C 0.000000 22 C 1.391979 0.000000 23 H 2.149875 1.081675 0.000000 24 H 1.083779 2.145746 2.471887 0.000000 25 H 2.151718 3.397298 4.290887 2.479544 0.000000 26 H 3.389878 3.865313 4.946956 4.288082 2.481337 27 H 3.859327 3.388373 4.281530 4.943047 4.285806 28 O 4.160926 2.787347 2.455425 4.793208 6.049397 29 H 5.103554 3.718930 3.333785 5.727500 6.976508 30 H 4.500714 3.349149 3.676156 5.439976 5.828002 26 27 28 29 30 26 H 0.000000 27 H 2.465194 0.000000 28 O 5.746838 4.008893 0.000000 29 H 6.524197 4.569854 0.966551 0.000000 30 H 4.693175 2.441546 2.062239 2.322723 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.559932 1.690153 -0.135441 2 6 0 0.659332 1.408990 0.780765 3 6 0 1.462692 0.170310 0.444483 4 6 0 2.395081 0.158548 -0.596228 5 6 0 3.116580 -0.994913 -0.887002 6 6 0 2.917225 -2.154086 -0.142518 7 6 0 1.995760 -2.150739 0.900025 8 6 0 1.278632 -0.994890 1.191643 9 1 0 0.566693 -0.998762 2.009475 10 1 0 1.838880 -3.045361 1.490945 11 1 0 3.480584 -3.051348 -0.369739 12 1 0 3.835693 -0.987921 -1.697752 13 1 0 2.561812 1.054670 -1.179407 14 8 0 1.440623 2.611289 0.687615 15 1 0 2.289026 2.466298 1.123098 16 1 0 0.270212 1.304844 1.799454 17 6 0 -1.568308 0.565833 -0.148992 18 6 0 -2.493682 0.460220 0.891286 19 6 0 -3.416616 -0.579886 0.919074 20 6 0 -3.432957 -1.523981 -0.103950 21 6 0 -2.521545 -1.418378 -1.150096 22 6 0 -1.592932 -0.381651 -1.171990 23 1 0 -0.887845 -0.300100 -1.988214 24 1 0 -2.532171 -2.145426 -1.953753 25 1 0 -4.155750 -2.331148 -0.088911 26 1 0 -4.129085 -0.646699 1.732889 27 1 0 -2.499394 1.202298 1.682919 28 8 0 -0.139626 1.978912 -1.463442 29 1 0 0.557926 2.644187 -1.392356 30 1 0 -1.040538 2.579682 0.291625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7647201 0.4269729 0.3385054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.2559963293 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000176 0.000139 -0.000070 Ang= 0.03 deg. 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. Inv3: Mode=1 IEnd= 14454075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 5.67D-15 for 2181 33. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2191 1999. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -692.575299895 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000025608 0.000188006 0.000006870 2 6 -0.000115027 0.000031682 0.000022601 3 6 0.000015190 -0.000062024 -0.000031910 4 6 -0.000031865 0.000031673 -0.000017473 5 6 0.000002871 0.000016629 0.000028522 6 6 0.000014797 0.000005926 0.000003620 7 6 -0.000014422 -0.000017627 -0.000004425 8 6 0.000015979 -0.000020583 0.000021531 9 1 -0.000011222 -0.000001412 -0.000007764 10 1 0.000000186 -0.000007420 0.000002032 11 1 -0.000004184 -0.000014574 0.000007306 12 1 0.000001267 -0.000003762 0.000000964 13 1 0.000006730 -0.000002179 0.000011273 14 8 0.000030597 -0.000004702 -0.000051915 15 1 -0.000025666 -0.000023078 0.000100182 16 1 0.000018486 -0.000012286 -0.000004660 17 6 0.000125037 0.000038772 -0.000014834 18 6 -0.000091430 0.000066987 0.000056967 19 6 0.000082687 -0.000033371 -0.000019794 20 6 -0.000027466 -0.000044414 -0.000033832 21 6 -0.000004458 0.000029330 0.000029277 22 6 0.000048766 0.000022032 -0.000003798 23 1 -0.000019385 -0.000020653 -0.000001412 24 1 0.000010225 -0.000008837 -0.000000340 25 1 0.000012242 0.000008878 0.000003268 26 1 -0.000018712 0.000001251 -0.000000162 27 1 0.000002904 -0.000014482 -0.000020836 28 8 0.000064512 -0.000170005 -0.000100567 29 1 -0.000045599 0.000034891 0.000038273 30 1 -0.000017431 -0.000014648 -0.000018964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188006 RMS 0.000044560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140704 RMS 0.000026990 Search for a local minimum. Step number 20 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -2.86D-06 DEPred=-1.82D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 5.0454D+00 2.7701D-02 Trust test= 1.58D+00 RLast= 9.23D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00172 0.00210 0.00367 0.00402 0.00774 Eigenvalues --- 0.01193 0.01275 0.01751 0.01756 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01769 0.01774 0.01776 0.01778 Eigenvalues --- 0.01792 0.01818 0.01891 0.04430 0.05225 Eigenvalues --- 0.05563 0.06482 0.08047 0.08431 0.14646 Eigenvalues --- 0.15451 0.15975 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16015 0.16036 0.16104 Eigenvalues --- 0.16478 0.17755 0.18401 0.20161 0.21739 Eigenvalues --- 0.21983 0.22005 0.22046 0.22920 0.23397 Eigenvalues --- 0.24004 0.24547 0.26276 0.28766 0.30036 Eigenvalues --- 0.31660 0.33201 0.34029 0.34781 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34840 0.34843 0.34924 0.35028 0.36808 Eigenvalues --- 0.38224 0.38516 0.38570 0.39275 0.40087 Eigenvalues --- 0.41129 0.41599 0.41733 0.41793 0.41803 Eigenvalues --- 0.41878 0.42323 0.43759 0.56723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.31176542D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91029 0.19537 -0.23026 0.06789 0.03095 RFO-DIIS coefs: 0.01549 0.00837 0.00188 Iteration 1 RMS(Cart)= 0.00186741 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93066 0.00011 -0.00003 0.00029 0.00026 2.93091 R2 2.85411 0.00006 0.00012 0.00015 0.00027 2.85438 R3 2.68822 -0.00014 -0.00020 -0.00034 -0.00055 2.68767 R4 2.07408 0.00003 0.00005 0.00005 0.00010 2.07418 R5 2.86142 0.00003 -0.00002 0.00007 0.00005 2.86147 R6 2.71530 -0.00000 -0.00005 -0.00008 -0.00014 2.71517 R7 2.07008 0.00001 0.00003 0.00000 0.00004 2.07012 R8 2.64060 0.00004 0.00004 0.00005 0.00009 2.64068 R9 2.63873 0.00003 0.00005 0.00001 0.00005 2.63879 R10 2.62909 0.00003 -0.00001 0.00004 0.00003 2.62912 R11 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R12 2.63051 0.00002 0.00001 0.00002 0.00003 2.63054 R13 2.04797 0.00000 -0.00000 -0.00000 -0.00000 2.04797 R14 2.62937 0.00002 0.00001 0.00003 0.00004 2.62941 R15 2.04761 0.00000 0.00000 0.00001 0.00001 2.04762 R16 2.62889 0.00001 0.00000 -0.00000 -0.00000 2.62889 R17 2.04767 0.00001 -0.00000 0.00001 0.00001 2.04768 R18 2.04904 0.00001 0.00001 0.00001 0.00002 2.04906 R19 1.82283 0.00011 -0.00002 0.00015 0.00014 1.82297 R20 2.63862 -0.00001 -0.00013 0.00003 -0.00010 2.63852 R21 2.63538 0.00001 0.00011 -0.00004 0.00007 2.63544 R22 2.62828 0.00006 0.00005 0.00013 0.00018 2.62846 R23 2.05050 0.00001 0.00002 -0.00000 0.00002 2.05052 R24 2.63084 -0.00001 -0.00007 -0.00002 -0.00010 2.63074 R25 2.04787 0.00000 -0.00000 0.00001 0.00001 2.04788 R26 2.62954 0.00005 0.00009 0.00005 0.00015 2.62968 R27 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R28 2.63046 0.00001 -0.00005 -0.00001 -0.00006 2.63040 R29 2.04804 0.00000 -0.00000 0.00001 0.00001 2.04805 R30 2.04407 -0.00002 0.00001 -0.00006 -0.00005 2.04402 R31 1.82652 0.00007 -0.00002 0.00009 0.00007 1.82659 A1 1.97713 -0.00002 -0.00021 -0.00015 -0.00036 1.97677 A2 1.93481 0.00008 0.00041 0.00009 0.00050 1.93531 A3 1.83519 -0.00001 -0.00006 0.00005 -0.00001 1.83518 A4 1.91771 -0.00006 -0.00010 -0.00010 -0.00021 1.91750 A5 1.89068 0.00002 0.00002 -0.00012 -0.00011 1.89058 A6 1.90510 0.00000 -0.00006 0.00026 0.00020 1.90530 A7 2.01997 -0.00003 0.00031 -0.00027 0.00004 2.02001 A8 1.81058 0.00008 0.00024 0.00022 0.00045 1.81103 A9 1.86226 -0.00001 -0.00040 0.00007 -0.00033 1.86193 A10 1.96234 -0.00004 -0.00014 -0.00003 -0.00016 1.96217 A11 1.89359 0.00000 -0.00001 -0.00013 -0.00014 1.89345 A12 1.91026 -0.00000 -0.00002 0.00017 0.00015 1.91042 A13 2.12505 -0.00005 0.00004 -0.00022 -0.00018 2.12487 A14 2.08731 0.00005 -0.00001 0.00021 0.00020 2.08751 A15 2.07082 -0.00000 -0.00004 0.00001 -0.00002 2.07079 A16 2.10444 0.00000 0.00000 0.00001 0.00002 2.10446 A17 2.09120 0.00001 -0.00001 0.00007 0.00006 2.09126 A18 2.08753 -0.00001 0.00001 -0.00008 -0.00007 2.08746 A19 2.09943 -0.00001 0.00001 -0.00004 -0.00002 2.09941 A20 2.08877 0.00000 -0.00003 0.00002 -0.00000 2.08877 A21 2.09498 0.00000 0.00002 0.00001 0.00003 2.09501 A22 2.08699 0.00000 0.00001 0.00001 0.00002 2.08701 A23 2.09781 0.00000 -0.00000 0.00004 0.00003 2.09784 A24 2.09836 -0.00001 -0.00001 -0.00005 -0.00005 2.09831 A25 2.09492 0.00001 -0.00002 0.00003 0.00001 2.09493 A26 2.09729 -0.00001 -0.00001 -0.00003 -0.00004 2.09725 A27 2.09096 0.00000 0.00003 0.00001 0.00003 2.09099 A28 2.10971 -0.00000 0.00003 -0.00003 0.00001 2.10971 A29 2.08645 -0.00001 -0.00007 -0.00001 -0.00008 2.08637 A30 2.08703 0.00001 0.00004 0.00004 0.00008 2.08710 A31 1.89991 0.00001 0.00001 0.00002 0.00003 1.89994 A32 2.08529 -0.00008 -0.00002 -0.00025 -0.00026 2.08503 A33 2.12249 0.00007 0.00006 0.00017 0.00023 2.12272 A34 2.07536 0.00001 -0.00004 0.00007 0.00003 2.07539 A35 2.10741 -0.00000 0.00003 -0.00003 -0.00000 2.10741 A36 2.08898 0.00003 0.00001 0.00018 0.00019 2.08917 A37 2.08675 -0.00002 -0.00004 -0.00015 -0.00019 2.08656 A38 2.09468 -0.00000 0.00003 -0.00003 -0.00000 2.09468 A39 2.09138 -0.00002 -0.00010 -0.00008 -0.00018 2.09120 A40 2.09707 0.00002 0.00007 0.00011 0.00018 2.09725 A41 2.08669 -0.00000 -0.00004 0.00000 -0.00004 2.08665 A42 2.09761 0.00002 0.00004 0.00009 0.00014 2.09774 A43 2.09887 -0.00001 -0.00000 -0.00009 -0.00010 2.09877 A44 2.10053 0.00001 -0.00000 0.00005 0.00005 2.10058 A45 2.09458 -0.00001 -0.00001 -0.00009 -0.00010 2.09448 A46 2.08807 0.00001 0.00002 0.00003 0.00005 2.08812 A47 2.10163 -0.00001 0.00002 -0.00005 -0.00004 2.10159 A48 2.08381 -0.00001 0.00002 -0.00011 -0.00009 2.08371 A49 2.09772 0.00002 -0.00004 0.00017 0.00013 2.09785 A50 1.85906 0.00001 0.00002 0.00019 0.00021 1.85927 D1 1.02666 -0.00002 -0.00064 -0.00001 -0.00065 1.02600 D2 -3.09862 -0.00002 -0.00045 -0.00005 -0.00050 -3.09912 D3 -1.08196 0.00000 -0.00053 0.00027 -0.00026 -1.08222 D4 -1.13856 0.00002 -0.00067 0.00017 -0.00049 -1.13905 D5 1.01936 0.00001 -0.00048 0.00014 -0.00034 1.01901 D6 3.03601 0.00004 -0.00055 0.00045 -0.00010 3.03591 D7 3.08804 -0.00002 -0.00077 -0.00021 -0.00098 3.08706 D8 -1.03723 -0.00002 -0.00058 -0.00025 -0.00083 -1.03806 D9 0.97943 0.00000 -0.00066 0.00007 -0.00059 0.97884 D10 1.41090 -0.00002 -0.00042 -0.00024 -0.00066 1.41024 D11 -1.72081 -0.00002 -0.00042 0.00013 -0.00029 -1.72111 D12 -2.69778 0.00002 -0.00011 -0.00032 -0.00043 -2.69821 D13 0.45370 0.00002 -0.00011 0.00005 -0.00007 0.45363 D14 -0.61798 -0.00000 -0.00023 -0.00013 -0.00036 -0.61834 D15 2.53350 0.00000 -0.00024 0.00023 -0.00000 2.53350 D16 -0.85596 -0.00002 0.00011 -0.00027 -0.00017 -0.85613 D17 -3.05471 0.00000 0.00015 -0.00006 0.00009 -3.05463 D18 1.15753 0.00001 0.00023 -0.00001 0.00022 1.15775 D19 1.38378 0.00003 -0.00226 0.00002 -0.00224 1.38154 D20 -1.76261 0.00002 -0.00259 -0.00001 -0.00260 -1.76521 D21 -0.69251 -0.00003 -0.00269 -0.00004 -0.00274 -0.69525 D22 2.44429 -0.00003 -0.00303 -0.00008 -0.00311 2.44118 D23 -2.80777 -0.00000 -0.00258 -0.00015 -0.00273 -2.81051 D24 0.32902 -0.00001 -0.00291 -0.00019 -0.00310 0.32593 D25 -2.98992 0.00001 0.00122 -0.00010 0.00112 -2.98879 D26 -0.79480 0.00001 0.00168 -0.00030 0.00138 -0.79341 D27 1.31089 -0.00001 0.00157 -0.00036 0.00121 1.31210 D28 -3.13763 -0.00000 -0.00026 -0.00005 -0.00031 -3.13794 D29 0.00858 -0.00000 -0.00040 0.00010 -0.00030 0.00828 D30 0.00872 0.00000 0.00007 -0.00002 0.00005 0.00877 D31 -3.12826 0.00000 -0.00007 0.00013 0.00006 -3.12820 D32 3.13384 0.00000 0.00031 -0.00003 0.00028 3.13412 D33 -0.00696 0.00000 0.00039 -0.00011 0.00028 -0.00668 D34 -0.01240 -0.00000 -0.00001 -0.00007 -0.00007 -0.01247 D35 3.12999 -0.00000 0.00007 -0.00014 -0.00007 3.12992 D36 0.00020 0.00000 -0.00008 0.00013 0.00004 0.00024 D37 3.14100 -0.00000 -0.00005 -0.00006 -0.00011 3.14090 D38 3.13718 -0.00000 0.00006 -0.00002 0.00004 3.13722 D39 -0.00520 -0.00000 0.00009 -0.00021 -0.00012 -0.00531 D40 -0.00562 -0.00000 0.00003 -0.00015 -0.00012 -0.00574 D41 -3.14068 0.00000 0.00010 -0.00004 0.00006 -3.14062 D42 3.13676 -0.00000 -0.00000 0.00004 0.00004 3.13679 D43 0.00170 0.00000 0.00007 0.00015 0.00022 0.00192 D44 0.00199 0.00000 0.00003 0.00006 0.00009 0.00209 D45 -3.13284 0.00000 -0.00002 0.00009 0.00007 -3.13277 D46 3.13705 -0.00000 -0.00004 -0.00005 -0.00009 3.13696 D47 0.00221 -0.00000 -0.00009 -0.00001 -0.00011 0.00211 D48 0.00714 -0.00000 -0.00005 0.00005 0.00000 0.00714 D49 -3.13525 -0.00000 -0.00012 0.00012 0.00000 -3.13525 D50 -3.14119 0.00000 0.00001 0.00002 0.00002 -3.14117 D51 -0.00039 0.00000 -0.00007 0.00009 0.00002 -0.00037 D52 -3.11914 0.00001 0.00006 0.00031 0.00037 -3.11877 D53 0.03185 0.00000 0.00002 0.00030 0.00032 0.03217 D54 0.01284 0.00000 0.00007 -0.00005 0.00002 0.01285 D55 -3.11936 0.00000 0.00002 -0.00005 -0.00003 -3.11939 D56 3.12614 -0.00001 -0.00005 -0.00028 -0.00033 3.12581 D57 -0.02332 -0.00000 -0.00009 -0.00012 -0.00021 -0.02353 D58 -0.00562 -0.00000 -0.00006 0.00009 0.00003 -0.00559 D59 3.12810 0.00000 -0.00009 0.00025 0.00015 3.12826 D60 -0.01014 -0.00001 -0.00005 -0.00006 -0.00011 -0.01025 D61 -3.14006 -0.00000 -0.00001 -0.00002 -0.00002 -3.14008 D62 3.12207 -0.00000 -0.00001 -0.00006 -0.00006 3.12200 D63 -0.00785 0.00000 0.00004 -0.00001 0.00003 -0.00782 D64 0.00009 0.00000 0.00002 0.00013 0.00015 0.00024 D65 -3.13349 0.00000 -0.00002 0.00008 0.00006 -3.13343 D66 3.12996 0.00000 -0.00002 0.00008 0.00006 3.13003 D67 -0.00361 -0.00000 -0.00006 0.00003 -0.00003 -0.00364 D68 0.00707 -0.00000 -0.00001 -0.00009 -0.00010 0.00697 D69 -3.13436 -0.00000 -0.00007 -0.00007 -0.00014 -3.13449 D70 3.14064 -0.00000 0.00003 -0.00004 -0.00001 3.14063 D71 -0.00078 -0.00000 -0.00003 -0.00001 -0.00004 -0.00083 D72 -0.00428 -0.00000 0.00003 -0.00002 0.00001 -0.00427 D73 -3.13794 -0.00000 0.00007 -0.00018 -0.00011 -3.13805 D74 3.13715 0.00000 0.00009 -0.00004 0.00004 3.13720 D75 0.00349 -0.00000 0.00013 -0.00020 -0.00008 0.00341 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006533 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-2.573559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651123 0.803182 -0.092384 2 6 0 0.306780 0.120039 1.256786 3 6 0 1.444118 0.017794 2.251212 4 6 0 1.833732 1.105637 3.037021 5 6 0 2.885209 0.985770 3.940160 6 6 0 3.563462 -0.222709 4.071601 7 6 0 3.178882 -1.313749 3.298429 8 6 0 2.124374 -1.192682 2.399178 9 1 0 1.826916 -2.049241 1.804564 10 1 0 3.694913 -2.261255 3.398952 11 1 0 4.381581 -0.314706 4.776093 12 1 0 3.175630 1.839048 4.541875 13 1 0 1.311517 2.049076 2.946781 14 8 0 -0.793946 0.893919 1.760692 15 1 0 -0.980614 0.617859 2.665977 16 1 0 -0.037773 -0.892008 1.017881 17 6 0 1.763908 0.111782 -0.844186 18 6 0 1.477979 -1.026739 -1.600169 19 6 0 2.486809 -1.700031 -2.281056 20 6 0 3.797172 -1.233500 -2.223513 21 6 0 4.087640 -0.092564 -1.481656 22 6 0 3.078343 0.575119 -0.793878 23 1 0 3.306379 1.463602 -0.220678 24 1 0 5.104112 0.280794 -1.437222 25 1 0 4.584033 -1.751451 -2.759007 26 1 0 2.247721 -2.581384 -2.864526 27 1 0 0.456285 -1.386388 -1.665068 28 8 0 0.978001 2.173632 0.102095 29 1 0 0.277108 2.548097 0.652387 30 1 0 -0.265755 0.732949 -0.691677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550973 0.000000 3 C 2.595789 1.514224 0.000000 4 C 3.359051 2.544057 1.397390 0.000000 5 C 4.613664 3.820770 2.422039 1.391270 0.000000 6 C 5.183913 4.318176 2.804154 2.413882 1.392023 7 C 4.729543 3.804343 2.424681 2.780502 2.405380 8 C 3.515938 2.516335 1.396386 2.402829 2.774734 9 H 3.621770 2.704931 2.149107 3.387071 3.859022 10 H 5.553816 4.662498 3.402566 3.864059 3.389941 11 H 6.234426 5.401716 3.887708 3.396068 2.151546 12 H 5.377966 4.687974 3.400329 2.145499 1.083737 13 H 3.350359 2.754409 2.151165 1.082095 2.143345 14 O 2.351669 1.436805 2.452984 2.928913 4.277230 15 H 3.210213 1.972569 2.532081 2.880303 4.086990 16 H 2.140312 1.095459 2.131864 3.401477 4.539779 17 C 1.510473 2.556829 3.113292 4.007043 4.991107 18 C 2.511118 3.293782 3.990655 5.116358 6.060176 19 C 3.798171 4.536685 4.957780 6.048159 6.787915 20 C 4.311312 5.111496 5.208240 6.082752 6.614205 21 C 3.813409 4.673240 4.575445 5.189820 5.657273 22 C 2.536830 3.477626 3.500554 4.062794 4.755739 23 H 2.739161 3.603562 3.415936 3.592969 4.209309 24 H 4.680875 5.504355 5.202814 5.603088 5.859758 25 H 5.394887 6.158244 6.171838 7.022894 7.433520 26 H 4.657164 5.296240 5.794159 6.970923 7.709393 27 H 2.702870 3.290730 4.276071 5.497016 6.553273 28 O 1.422254 2.449713 3.079546 3.238314 4.447382 29 H 1.933727 2.502328 3.212567 3.192217 4.478003 30 H 1.097610 2.121312 3.477888 4.295339 5.607710 6 7 8 9 10 6 C 0.000000 7 C 1.391425 0.000000 8 C 2.410150 1.391150 0.000000 9 H 3.389877 2.144853 1.084315 0.000000 10 H 2.150675 1.083587 2.146624 2.465043 0.000000 11 H 1.083555 2.151293 3.393457 4.285430 2.481346 12 H 2.149980 3.389143 3.858455 4.942741 4.288171 13 H 3.390794 3.862551 3.386680 4.285615 4.946109 14 O 5.057090 4.798103 3.643920 3.941197 5.726157 15 H 4.830213 4.629526 3.604190 3.967074 5.539594 16 H 4.768863 3.965555 2.583266 2.331334 4.634359 17 C 5.245498 4.603863 3.514395 3.419045 5.231091 18 C 6.096284 5.193429 4.054644 3.572040 5.606250 19 C 6.610440 5.635498 4.721584 4.153276 5.834122 20 C 6.380030 5.557029 4.916217 4.557713 5.716542 21 C 5.579459 5.016607 4.486151 4.442826 5.355165 22 C 4.954267 4.508315 3.772371 3.899389 5.099510 23 H 4.618809 4.484868 3.913646 4.316304 5.208381 24 H 5.742321 5.354948 5.076213 5.165099 5.642378 25 H 7.073600 6.233664 5.741865 5.340089 6.242667 26 H 7.443412 6.360502 5.445208 4.718120 6.436460 27 H 6.627071 5.661635 4.397515 3.788977 6.074406 28 O 5.308864 5.217495 4.233536 4.631599 6.157849 29 H 5.492588 5.507784 4.522952 4.986475 6.508063 30 H 6.185871 5.654683 4.355933 4.283815 6.433148 11 12 13 14 15 11 H 0.000000 12 H 2.479482 0.000000 13 H 4.284757 2.462387 0.000000 14 O 6.110605 4.938195 2.678464 0.000000 15 H 5.837414 4.720663 2.716818 0.964674 0.000000 16 H 5.829933 5.495740 3.767123 2.076801 2.425875 17 C 6.214631 5.829757 4.281262 3.733597 4.484391 18 C 7.042344 6.987092 5.492095 4.488425 5.191280 19 C 7.437247 7.716990 6.539679 5.816155 6.470609 20 C 7.083798 7.456362 6.609518 6.440355 7.082506 21 C 6.268586 6.391073 5.648411 5.942714 6.587470 22 C 5.789196 5.484272 4.391669 4.649955 5.333625 23 H 5.411668 4.779117 3.788806 4.589448 5.237019 24 H 6.283467 6.472774 6.060535 6.737185 7.346683 25 H 7.673523 8.257006 7.596669 7.506552 8.124616 26 H 8.250470 8.675022 7.489255 6.536215 7.158475 27 H 7.618727 7.504959 5.814034 4.301013 4.983938 28 O 6.294636 4.965195 2.866878 2.743794 3.581913 29 H 6.484388 4.902275 2.565789 2.260930 3.059777 30 H 7.252022 6.360554 4.178320 2.513765 3.434838 16 17 18 19 20 16 H 0.000000 17 C 2.778658 0.000000 18 C 3.028175 1.396243 0.000000 19 C 4.231951 2.422777 1.390923 0.000000 20 C 5.032898 2.801159 2.410387 1.392125 0.000000 21 C 4.889359 2.418235 2.774357 2.405338 1.391567 22 C 3.891672 1.394615 2.403584 2.781711 2.414886 23 H 4.273907 2.143688 3.383465 3.863344 3.395083 24 H 5.817386 3.396649 3.858113 3.389100 2.149287 25 H 6.030308 3.884750 3.393476 2.151610 1.083594 26 H 4.811503 3.401322 2.146631 1.083690 2.151392 27 H 2.772494 2.151333 1.085089 2.144957 3.390688 28 O 3.356875 2.400900 3.659242 4.791782 4.996471 29 H 3.473768 3.222722 4.392670 5.615555 5.912878 30 H 2.369610 2.128059 2.638648 4.002764 4.766636 21 22 23 24 25 21 C 0.000000 22 C 1.391948 0.000000 23 H 2.149904 1.081647 0.000000 24 H 1.083783 2.145754 2.472015 0.000000 25 H 2.151729 3.397317 4.290930 2.479439 0.000000 26 H 3.389964 3.865362 4.946979 4.288150 2.481588 27 H 3.859321 3.388461 4.281558 4.943046 4.285822 28 O 4.160981 2.787373 2.455538 4.793446 6.049433 29 H 5.103664 3.719038 3.333895 5.727748 6.976627 30 H 4.500843 3.349380 3.676389 5.440198 5.828081 26 27 28 29 30 26 H 0.000000 27 H 2.464946 0.000000 28 O 5.746582 4.008589 0.000000 29 H 6.524076 4.569778 0.966590 0.000000 30 H 4.692934 2.441397 2.062176 2.322923 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.560384 1.690761 -0.135031 2 6 0 0.659112 1.409108 0.780949 3 6 0 1.462203 0.170336 0.444253 4 6 0 2.392486 0.158093 -0.598399 5 6 0 3.114169 -0.995201 -0.889465 6 6 0 2.917066 -2.153744 -0.143372 7 6 0 1.997799 -2.149894 0.901137 8 6 0 1.280516 -0.994217 1.193051 9 1 0 0.570296 -0.997615 2.012389 10 1 0 1.842784 -3.044020 1.493311 11 1 0 3.480573 -3.050881 -0.370738 12 1 0 3.831528 -0.988597 -1.701769 13 1 0 2.557471 1.053681 -1.182892 14 8 0 1.440923 2.611037 0.688506 15 1 0 2.289727 2.465086 1.123046 16 1 0 0.269786 1.304450 1.799528 17 6 0 -1.568340 0.565879 -0.148997 18 6 0 -2.492733 0.459080 0.891957 19 6 0 -3.415072 -0.581678 0.919899 20 6 0 -3.431789 -1.525054 -0.103710 21 6 0 -2.521220 -1.418241 -1.150569 22 6 0 -1.593234 -0.380996 -1.172599 23 1 0 -0.888758 -0.298499 -1.989220 24 1 0 -2.532113 -2.144859 -1.954618 25 1 0 -4.154059 -2.332690 -0.088705 26 1 0 -4.126726 -0.649264 1.734371 27 1 0 -2.498358 1.200561 1.684164 28 8 0 -0.141009 1.980414 -1.462822 29 1 0 0.556389 2.645926 -1.391923 30 1 0 -1.041332 2.579721 0.292974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7643441 0.4270722 0.3386128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.2532475155 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000169 -0.000106 Ang= -0.03 deg. 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. Inv3: Mode=1 IEnd= 14506803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 1139 484. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2177 1985. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -692.575299969 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000010732 0.000034314 -0.000028424 2 6 -0.000025707 -0.000008504 -0.000002811 3 6 0.000019993 -0.000034322 -0.000001994 4 6 -0.000018011 0.000014358 -0.000003386 5 6 0.000001409 0.000005584 0.000000601 6 6 -0.000002829 -0.000008200 0.000004634 7 6 0.000000560 -0.000004151 0.000006050 8 6 -0.000009674 0.000006396 -0.000003111 9 1 -0.000004256 -0.000001911 -0.000003316 10 1 -0.000004018 -0.000004727 -0.000000239 11 1 -0.000003443 -0.000009261 0.000002652 12 1 -0.000000540 -0.000006430 0.000005043 13 1 0.000004062 -0.000008636 0.000006847 14 8 -0.000003552 0.000018221 -0.000030273 15 1 -0.000006281 -0.000007364 0.000028241 16 1 0.000004819 -0.000000356 0.000009452 17 6 0.000052285 0.000017986 0.000019425 18 6 -0.000028079 0.000000702 -0.000001899 19 6 0.000006210 -0.000007742 -0.000008899 20 6 -0.000000578 -0.000001698 0.000003950 21 6 0.000003700 -0.000002722 -0.000003134 22 6 -0.000001102 0.000009831 0.000001775 23 1 -0.000004046 -0.000004788 0.000004394 24 1 0.000005291 -0.000003498 0.000001506 25 1 0.000005224 0.000002820 0.000002026 26 1 -0.000000386 0.000002436 -0.000002803 27 1 0.000006522 0.000000879 -0.000007829 28 8 0.000033330 -0.000018088 -0.000012878 29 1 -0.000018463 0.000021035 0.000016105 30 1 -0.000001706 -0.000002164 -0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052285 RMS 0.000013086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032927 RMS 0.000007020 Search for a local minimum. Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -7.35D-08 DEPred=-2.57D-07 R= 2.86D-01 Trust test= 2.86D-01 RLast= 7.59D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 ITU= 0 Eigenvalues --- 0.00182 0.00213 0.00371 0.00401 0.00774 Eigenvalues --- 0.01198 0.01287 0.01751 0.01759 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01769 0.01775 0.01777 0.01787 Eigenvalues --- 0.01796 0.01818 0.01893 0.04500 0.05180 Eigenvalues --- 0.05563 0.06476 0.08045 0.08428 0.14064 Eigenvalues --- 0.15444 0.15947 0.15992 0.15996 0.16000 Eigenvalues --- 0.16002 0.16011 0.16015 0.16038 0.16050 Eigenvalues --- 0.16412 0.17822 0.18441 0.20108 0.21612 Eigenvalues --- 0.21985 0.22007 0.22045 0.22741 0.23280 Eigenvalues --- 0.23451 0.24558 0.26345 0.28697 0.30332 Eigenvalues --- 0.31485 0.33341 0.33725 0.34785 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34839 0.34852 0.34941 0.34998 0.36092 Eigenvalues --- 0.38218 0.38528 0.38645 0.39220 0.40113 Eigenvalues --- 0.41176 0.41635 0.41738 0.41774 0.41806 Eigenvalues --- 0.41882 0.42370 0.43608 0.54847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.21650664D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06489 0.03412 -0.07548 -0.09299 0.08964 RFO-DIIS coefs: 0.02137 -0.03595 -0.00247 -0.00311 Iteration 1 RMS(Cart)= 0.00076751 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93091 0.00003 0.00004 0.00008 0.00012 2.93103 R2 2.85438 0.00001 0.00000 0.00006 0.00006 2.85444 R3 2.68767 0.00000 0.00001 -0.00008 -0.00006 2.68761 R4 2.07418 0.00000 0.00001 0.00001 0.00001 2.07420 R5 2.86147 0.00002 0.00006 0.00001 0.00007 2.86154 R6 2.71517 0.00001 0.00002 -0.00003 -0.00002 2.71515 R7 2.07012 -0.00000 0.00000 -0.00001 -0.00001 2.07011 R8 2.64068 0.00001 0.00002 -0.00001 0.00001 2.64070 R9 2.63879 -0.00001 0.00002 -0.00004 -0.00001 2.63877 R10 2.62912 0.00001 0.00003 -0.00001 0.00002 2.62914 R11 2.04486 -0.00001 -0.00000 -0.00002 -0.00002 2.04484 R12 2.63054 0.00001 0.00000 0.00000 0.00001 2.63055 R13 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R14 2.62941 0.00000 0.00002 -0.00001 0.00001 2.62942 R15 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04763 R16 2.62889 0.00001 -0.00000 0.00001 0.00001 2.62890 R17 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04769 R18 2.04906 0.00000 -0.00000 0.00001 0.00000 2.04906 R19 1.82297 0.00003 0.00006 -0.00000 0.00006 1.82303 R20 2.63852 0.00002 0.00000 0.00004 0.00004 2.63856 R21 2.63544 -0.00001 -0.00000 -0.00003 -0.00003 2.63541 R22 2.62846 0.00001 0.00005 -0.00002 0.00003 2.62849 R23 2.05052 -0.00000 0.00000 -0.00001 -0.00001 2.05051 R24 2.63074 0.00000 -0.00002 0.00002 0.00000 2.63074 R25 2.04788 0.00000 0.00001 -0.00000 0.00000 2.04788 R26 2.62968 0.00000 0.00005 -0.00004 0.00000 2.62968 R27 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R28 2.63040 0.00001 -0.00001 0.00003 0.00002 2.63042 R29 2.04805 0.00000 0.00000 0.00000 0.00000 2.04806 R30 2.04402 -0.00000 -0.00001 -0.00000 -0.00002 2.04400 R31 1.82659 0.00003 0.00006 -0.00001 0.00005 1.82664 A1 1.97677 -0.00001 -0.00005 -0.00002 -0.00007 1.97670 A2 1.93531 0.00001 0.00004 -0.00005 -0.00001 1.93530 A3 1.83518 -0.00000 0.00002 -0.00003 -0.00001 1.83517 A4 1.91750 -0.00000 -0.00010 0.00007 -0.00003 1.91747 A5 1.89058 0.00000 -0.00002 0.00004 0.00002 1.89060 A6 1.90530 0.00000 0.00013 -0.00002 0.00011 1.90541 A7 2.02001 -0.00001 -0.00008 -0.00006 -0.00014 2.01987 A8 1.81103 0.00000 0.00005 -0.00004 0.00001 1.81103 A9 1.86193 0.00001 0.00009 0.00003 0.00012 1.86205 A10 1.96217 0.00000 -0.00005 0.00011 0.00005 1.96222 A11 1.89345 -0.00001 -0.00002 -0.00004 -0.00006 1.89339 A12 1.91042 -0.00000 0.00004 -0.00000 0.00004 1.91045 A13 2.12487 -0.00002 -0.00004 -0.00007 -0.00010 2.12477 A14 2.08751 0.00002 0.00004 0.00006 0.00009 2.08760 A15 2.07079 0.00000 -0.00000 0.00001 0.00001 2.07080 A16 2.10446 -0.00000 0.00001 -0.00001 0.00000 2.10446 A17 2.09126 0.00000 0.00001 0.00001 0.00002 2.09128 A18 2.08746 -0.00000 -0.00002 -0.00000 -0.00002 2.08744 A19 2.09941 -0.00000 -0.00001 -0.00000 -0.00001 2.09940 A20 2.08877 0.00000 0.00001 0.00001 0.00002 2.08879 A21 2.09501 -0.00000 -0.00000 -0.00001 -0.00001 2.09500 A22 2.08701 -0.00000 -0.00000 0.00000 -0.00000 2.08701 A23 2.09784 0.00000 0.00001 0.00001 0.00002 2.09786 A24 2.09831 -0.00000 -0.00001 -0.00001 -0.00002 2.09829 A25 2.09493 0.00000 0.00001 -0.00000 0.00001 2.09494 A26 2.09725 -0.00000 -0.00001 -0.00000 -0.00001 2.09724 A27 2.09099 0.00000 -0.00000 0.00001 0.00000 2.09099 A28 2.10971 -0.00000 -0.00001 -0.00000 -0.00001 2.10970 A29 2.08637 0.00000 -0.00001 0.00001 0.00001 2.08638 A30 2.08710 0.00000 0.00002 -0.00001 0.00000 2.08711 A31 1.89994 -0.00000 -0.00001 -0.00001 -0.00002 1.89992 A32 2.08503 -0.00002 -0.00003 -0.00008 -0.00011 2.08492 A33 2.12272 0.00002 -0.00001 0.00009 0.00007 2.12280 A34 2.07539 0.00001 0.00004 -0.00000 0.00004 2.07543 A35 2.10741 -0.00000 -0.00002 -0.00000 -0.00002 2.10739 A36 2.08917 0.00001 0.00005 0.00002 0.00007 2.08924 A37 2.08656 -0.00001 -0.00003 -0.00002 -0.00005 2.08651 A38 2.09468 -0.00001 -0.00002 -0.00000 -0.00002 2.09466 A39 2.09120 0.00000 -0.00001 0.00000 -0.00001 2.09119 A40 2.09725 0.00000 0.00003 -0.00000 0.00003 2.09728 A41 2.08665 0.00000 0.00001 0.00001 0.00002 2.08667 A42 2.09774 0.00000 0.00000 0.00002 0.00003 2.09777 A43 2.09877 -0.00001 -0.00002 -0.00003 -0.00005 2.09872 A44 2.10058 0.00000 0.00001 0.00000 0.00001 2.10059 A45 2.09448 -0.00001 -0.00002 -0.00002 -0.00004 2.09445 A46 2.08812 0.00000 0.00001 0.00002 0.00002 2.08815 A47 2.10159 -0.00001 -0.00003 0.00000 -0.00003 2.10156 A48 2.08371 -0.00000 -0.00002 -0.00002 -0.00005 2.08366 A49 2.09785 0.00001 0.00006 0.00002 0.00008 2.09793 A50 1.85927 0.00001 0.00005 0.00004 0.00009 1.85936 D1 1.02600 -0.00000 0.00021 -0.00002 0.00019 1.02619 D2 -3.09912 -0.00000 0.00012 0.00005 0.00017 -3.09895 D3 -1.08222 0.00000 0.00022 0.00004 0.00026 -1.08196 D4 -1.13905 0.00000 0.00035 -0.00006 0.00029 -1.13876 D5 1.01901 0.00000 0.00026 0.00001 0.00027 1.01929 D6 3.03591 0.00001 0.00036 0.00000 0.00037 3.03628 D7 3.08706 -0.00000 0.00017 0.00001 0.00017 3.08723 D8 -1.03806 -0.00000 0.00008 0.00008 0.00015 -1.03791 D9 0.97884 0.00000 0.00018 0.00007 0.00025 0.97908 D10 1.41024 -0.00000 -0.00027 0.00001 -0.00027 1.40997 D11 -1.72111 -0.00000 -0.00040 -0.00001 -0.00040 -1.72151 D12 -2.69821 0.00000 -0.00034 -0.00002 -0.00036 -2.69856 D13 0.45363 -0.00000 -0.00046 -0.00004 -0.00049 0.45314 D14 -0.61834 0.00000 -0.00026 0.00003 -0.00023 -0.61858 D15 2.53350 0.00000 -0.00038 0.00001 -0.00037 2.53313 D16 -0.85613 -0.00001 -0.00032 0.00000 -0.00031 -0.85644 D17 -3.05463 0.00000 -0.00020 0.00001 -0.00019 -3.05481 D18 1.15775 -0.00000 -0.00019 -0.00007 -0.00026 1.15749 D19 1.38154 0.00000 0.00085 -0.00001 0.00084 1.38238 D20 -1.76521 0.00000 0.00091 0.00001 0.00092 -1.76429 D21 -0.69525 0.00000 0.00089 0.00000 0.00089 -0.69436 D22 2.44118 0.00000 0.00095 0.00002 0.00098 2.44216 D23 -2.81051 0.00000 0.00089 -0.00004 0.00085 -2.80965 D24 0.32593 0.00000 0.00095 -0.00002 0.00094 0.32686 D25 -2.98879 0.00001 -0.00005 0.00004 -0.00001 -2.98880 D26 -0.79341 -0.00000 -0.00016 0.00000 -0.00015 -0.79357 D27 1.31210 -0.00001 -0.00020 0.00003 -0.00017 1.31193 D28 -3.13794 0.00000 0.00009 0.00005 0.00014 -3.13780 D29 0.00828 0.00000 0.00014 0.00004 0.00018 0.00846 D30 0.00877 0.00000 0.00003 0.00003 0.00006 0.00883 D31 -3.12820 0.00000 0.00008 0.00002 0.00010 -3.12810 D32 3.13412 -0.00000 -0.00006 -0.00005 -0.00011 3.13402 D33 -0.00668 -0.00000 -0.00007 -0.00002 -0.00009 -0.00677 D34 -0.01247 -0.00000 0.00000 -0.00003 -0.00003 -0.01250 D35 3.12992 -0.00000 -0.00001 0.00000 -0.00001 3.12990 D36 0.00024 -0.00000 -0.00005 -0.00002 -0.00006 0.00018 D37 3.14090 -0.00000 -0.00003 0.00003 0.00000 3.14090 D38 3.13722 -0.00000 -0.00010 -0.00001 -0.00010 3.13712 D39 -0.00531 -0.00000 -0.00008 0.00004 -0.00004 -0.00535 D40 -0.00574 0.00000 0.00002 0.00001 0.00003 -0.00570 D41 -3.14062 0.00000 0.00005 -0.00003 0.00002 -3.14060 D42 3.13679 -0.00000 0.00001 -0.00004 -0.00003 3.13676 D43 0.00192 -0.00000 0.00003 -0.00008 -0.00005 0.00187 D44 0.00209 0.00000 0.00001 -0.00001 -0.00000 0.00208 D45 -3.13277 -0.00000 -0.00001 -0.00002 -0.00003 -3.13280 D46 3.13696 0.00000 -0.00001 0.00002 0.00001 3.13697 D47 0.00211 -0.00000 -0.00003 0.00001 -0.00001 0.00209 D48 0.00714 0.00000 -0.00002 0.00002 0.00000 0.00714 D49 -3.13525 -0.00000 -0.00001 -0.00001 -0.00002 -3.13526 D50 -3.14117 0.00000 -0.00001 0.00003 0.00003 -3.14114 D51 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00036 D52 -3.11877 -0.00000 -0.00002 -0.00001 -0.00003 -3.11880 D53 0.03217 -0.00000 -0.00005 0.00001 -0.00004 0.03213 D54 0.01285 0.00000 0.00009 0.00001 0.00010 0.01296 D55 -3.11939 0.00000 0.00006 0.00003 0.00009 -3.11930 D56 3.12581 0.00000 0.00007 -0.00001 0.00006 3.12587 D57 -0.02353 0.00000 0.00009 0.00005 0.00014 -0.02339 D58 -0.00559 -0.00000 -0.00005 -0.00003 -0.00007 -0.00566 D59 3.12826 -0.00000 -0.00003 0.00003 0.00000 3.12826 D60 -0.01025 -0.00000 -0.00007 0.00003 -0.00004 -0.01029 D61 -3.14008 -0.00000 -0.00001 -0.00004 -0.00004 -3.14012 D62 3.12200 -0.00000 -0.00004 0.00001 -0.00003 3.12197 D63 -0.00782 -0.00000 0.00002 -0.00006 -0.00004 -0.00786 D64 0.00024 -0.00000 0.00000 -0.00005 -0.00005 0.00020 D65 -3.13343 0.00000 0.00008 -0.00007 0.00001 -3.13342 D66 3.13003 -0.00000 -0.00006 0.00002 -0.00004 3.12998 D67 -0.00364 0.00000 0.00001 0.00000 0.00001 -0.00363 D68 0.00697 0.00000 0.00004 0.00003 0.00007 0.00704 D69 -3.13449 0.00000 0.00004 0.00000 0.00004 -3.13445 D70 3.14063 0.00000 -0.00003 0.00005 0.00002 3.14065 D71 -0.00083 -0.00000 -0.00003 0.00002 -0.00001 -0.00084 D72 -0.00427 -0.00000 -0.00002 0.00001 -0.00001 -0.00428 D73 -3.13805 -0.00000 -0.00004 -0.00005 -0.00009 -3.13814 D74 3.13720 0.00000 -0.00002 0.00004 0.00002 3.13721 D75 0.00341 -0.00000 -0.00004 -0.00002 -0.00006 0.00335 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-2.487137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651365 0.803439 -0.092381 2 6 0 0.306714 0.120167 1.256718 3 6 0 1.444025 0.017829 2.251220 4 6 0 1.832885 1.105420 3.037762 5 6 0 2.884426 0.985666 3.940858 6 6 0 3.563437 -0.222472 4.071563 7 6 0 3.179582 -1.313264 3.297677 8 6 0 2.125035 -1.192304 2.398447 9 1 0 1.828161 -2.048673 1.803263 10 1 0 3.696235 -2.260495 3.397612 11 1 0 4.381593 -0.314418 4.776022 12 1 0 3.174267 1.838729 4.543156 13 1 0 1.310032 2.048555 2.948177 14 8 0 -0.794015 0.894094 1.760520 15 1 0 -0.980859 0.617928 2.665771 16 1 0 -0.037822 -0.891876 1.017789 17 6 0 1.764083 0.111782 -0.844109 18 6 0 1.477845 -1.026786 -1.599943 19 6 0 2.486505 -1.700368 -2.280824 20 6 0 3.796951 -1.234045 -2.223446 21 6 0 4.087679 -0.093020 -1.481827 22 6 0 3.078571 0.574945 -0.794026 23 1 0 3.306751 1.463448 -0.220930 24 1 0 5.104229 0.280156 -1.437590 25 1 0 4.583704 -1.752181 -2.758920 26 1 0 2.247200 -2.581767 -2.864140 27 1 0 0.456097 -1.386280 -1.664756 28 8 0 0.978684 2.173715 0.102342 29 1 0 0.277757 2.548475 0.652436 30 1 0 -0.265476 0.733494 -0.691775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551037 0.000000 3 C 2.595759 1.514261 0.000000 4 C 3.359313 2.544021 1.397396 0.000000 5 C 4.613761 3.820772 2.422053 1.391281 0.000000 6 C 5.183734 4.318218 2.804158 2.413888 1.392027 7 C 4.729144 3.804420 2.424672 2.780500 2.405385 8 C 3.515525 2.516429 1.396378 2.402834 2.774755 9 H 3.621168 2.705065 2.149105 3.387080 3.859044 10 H 5.553286 4.662599 3.402561 3.864059 3.389943 11 H 6.234225 5.401760 3.887714 3.396086 2.151564 12 H 5.378203 4.687963 3.400351 2.145521 1.083737 13 H 3.350993 2.754335 2.151175 1.082083 2.143331 14 O 2.351719 1.436796 2.453050 2.928585 4.277054 15 H 3.210292 1.972572 2.532200 2.879789 4.086749 16 H 2.140455 1.095456 2.131851 3.401328 4.539718 17 C 1.510505 2.556848 3.113250 4.007615 4.991468 18 C 2.511083 3.293564 3.990467 5.116704 6.060438 19 C 3.798167 4.536524 4.957660 6.048721 6.788406 20 C 4.311321 5.111476 5.208271 6.083664 6.615018 21 C 3.813456 4.673411 4.575678 5.191053 5.658347 22 C 2.536897 3.477869 3.500807 4.063956 4.756629 23 H 2.739200 3.603897 3.416298 3.594376 4.210358 24 H 4.680962 5.504639 5.203194 5.604599 5.861141 25 H 5.394897 6.158221 6.171874 7.023846 7.434405 26 H 4.657140 5.295980 5.793954 6.971331 7.709775 27 H 2.702843 3.290396 4.275791 5.497071 6.553306 28 O 1.422220 2.449733 3.079297 3.238457 4.447193 29 H 1.933775 2.502534 3.212548 3.192273 4.477813 30 H 1.097617 2.121367 3.477901 4.295451 5.607742 6 7 8 9 10 6 C 0.000000 7 C 1.391428 0.000000 8 C 2.410165 1.391156 0.000000 9 H 3.389894 2.144863 1.084318 0.000000 10 H 2.150671 1.083589 2.146633 2.465060 0.000000 11 H 1.083557 2.151285 3.393465 4.285435 2.481319 12 H 2.149978 3.389145 3.858475 4.942763 4.288165 13 H 3.390781 3.862537 3.386680 4.285623 4.946097 14 O 5.057177 4.798412 3.644292 3.941765 5.726592 15 H 4.830441 4.630128 3.604855 3.968031 5.540408 16 H 4.768932 3.965746 2.583490 2.331746 4.634637 17 C 5.245306 4.603127 3.513559 3.417638 5.230020 18 C 6.096113 5.192750 4.053809 3.570544 5.605252 19 C 6.610355 5.634703 4.720632 4.151446 5.832824 20 C 6.380043 5.556097 4.915174 4.555671 5.714896 21 C 5.579582 5.015704 4.485189 4.440925 5.353513 22 C 4.954284 4.507501 3.771510 3.897795 5.098143 23 H 4.618843 4.484071 3.912877 4.314925 5.207043 24 H 5.742599 5.354064 5.075324 5.163254 5.640615 25 H 7.073646 6.232702 5.740815 5.338019 6.240904 26 H 7.443301 6.359750 5.444295 4.716401 6.435251 27 H 6.626867 5.661134 4.396884 3.787938 6.073740 28 O 5.308237 5.216621 4.232765 4.630691 6.156794 29 H 5.492201 5.507351 4.522656 4.986173 6.507548 30 H 6.185777 5.654500 4.355767 4.283571 6.432901 11 12 13 14 15 11 H 0.000000 12 H 2.479497 0.000000 13 H 4.284758 2.462389 0.000000 14 O 6.110702 4.937881 2.677746 0.000000 15 H 5.837664 4.720170 2.715627 0.964706 0.000000 16 H 5.830009 5.495629 3.766862 2.076817 2.425835 17 C 6.214409 5.830402 4.282369 3.733627 4.484434 18 C 7.042169 6.987610 5.492839 4.488189 5.191014 19 C 7.437157 7.717832 6.540716 5.815970 6.470388 20 C 7.083790 7.457652 6.611045 6.440336 7.082494 21 C 6.268658 6.392683 5.650363 5.942907 6.587723 22 C 5.789151 5.485601 4.393557 4.650213 5.333950 23 H 5.411619 4.780680 3.791105 4.589836 5.237514 24 H 6.283685 6.474815 6.062847 6.737515 7.347106 25 H 7.673550 8.258418 7.598255 7.506529 8.124596 26 H 8.250369 8.675729 7.490073 6.535907 7.158095 27 H 7.618532 7.505151 5.814331 4.300628 4.983488 28 O 6.293956 4.965242 2.867793 2.743984 3.582102 29 H 6.483948 4.902164 2.566308 2.261310 3.060171 30 H 7.251908 6.360651 4.178620 2.513741 3.434857 16 17 18 19 20 16 H 0.000000 17 C 2.778642 0.000000 18 C 3.027865 1.396264 0.000000 19 C 4.231635 2.422795 1.390937 0.000000 20 C 5.032709 2.801138 2.410386 1.392127 0.000000 21 C 4.889376 2.418207 2.774365 2.405353 1.391568 22 C 3.891804 1.394599 2.403615 2.781755 2.414903 23 H 4.274125 2.143637 3.383466 3.863380 3.395119 24 H 5.817493 3.396637 3.858123 3.389100 2.149267 25 H 6.030104 3.884730 3.393492 2.151628 1.083595 26 H 4.811073 3.401343 2.146641 1.083692 2.151412 27 H 2.772081 2.151389 1.085084 2.144936 3.390666 28 O 3.356960 2.400872 3.659254 4.791819 4.996473 29 H 3.474059 3.222776 4.392711 5.615626 5.912942 30 H 2.369865 2.128107 2.638660 4.002769 4.766607 21 22 23 24 25 21 C 0.000000 22 C 1.391957 0.000000 23 H 2.149953 1.081639 0.000000 24 H 1.083785 2.145778 2.472118 0.000000 25 H 2.151703 3.397315 4.290953 2.479365 0.000000 26 H 3.389988 3.865408 4.947017 4.288154 2.481640 27 H 3.859322 3.388501 4.281566 4.943050 4.285816 28 O 4.160952 2.787304 2.455378 4.793441 6.049434 29 H 5.103731 3.719090 3.333895 5.727853 6.976688 30 H 4.500807 3.349365 3.676321 5.440173 5.828055 26 27 28 29 30 26 H 0.000000 27 H 2.464906 0.000000 28 O 5.746630 4.008652 0.000000 29 H 6.524139 4.569844 0.966616 0.000000 30 H 4.692938 2.441475 2.062230 2.322964 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.560061 1.690783 -0.135392 2 6 0 0.659226 1.409125 0.780973 3 6 0 1.462200 0.170187 0.444446 4 6 0 2.393358 0.158199 -0.597435 5 6 0 3.114846 -0.995211 -0.888577 6 6 0 2.916715 -2.154092 -0.143273 7 6 0 1.996592 -2.150478 0.900486 8 6 0 1.279480 -0.994701 1.192456 9 1 0 0.568576 -0.998300 2.011203 10 1 0 1.840760 -3.044887 1.492022 11 1 0 3.480066 -3.051324 -0.370659 12 1 0 3.832897 -0.988425 -1.700269 13 1 0 2.559221 1.054055 -1.181247 14 8 0 1.441163 2.610967 0.688592 15 1 0 2.289861 2.464972 1.123398 16 1 0 0.269739 1.304506 1.799491 17 6 0 -1.568180 0.566004 -0.149232 18 6 0 -2.492536 0.459561 0.891820 19 6 0 -3.415090 -0.581021 0.919970 20 6 0 -3.432064 -1.524504 -0.103538 21 6 0 -2.521603 -1.417965 -1.150520 22 6 0 -1.593382 -0.380923 -1.172756 23 1 0 -0.888913 -0.298627 -1.989392 24 1 0 -2.532768 -2.144674 -1.954485 25 1 0 -4.154480 -2.332009 -0.088418 26 1 0 -4.126680 -0.648364 1.734520 27 1 0 -2.498002 1.201126 1.683942 28 8 0 -0.140336 1.979879 -1.463160 29 1 0 0.557039 2.645471 -1.392430 30 1 0 -1.040949 2.579936 0.292296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7644176 0.4270786 0.3386054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.2576396655 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 0.000048 0.000081 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 14440908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1229 337. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1795 720. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -692.575300008 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003671 0.000000888 -0.000004580 2 6 -0.000003831 -0.000004544 -0.000003127 3 6 0.000002663 -0.000003528 0.000000202 4 6 -0.000000446 0.000000560 0.000003770 5 6 -0.000003842 -0.000002725 0.000002262 6 6 -0.000002630 -0.000006363 0.000000794 7 6 -0.000003535 -0.000003227 0.000003259 8 6 -0.000007831 0.000000706 -0.000004348 9 1 -0.000003121 -0.000000487 -0.000002367 10 1 -0.000006358 -0.000004705 -0.000000265 11 1 -0.000004704 -0.000007014 0.000002305 12 1 -0.000001272 -0.000005336 0.000003650 13 1 0.000000392 -0.000001064 0.000000762 14 8 -0.000000878 0.000002534 -0.000001827 15 1 -0.000002590 0.000002137 -0.000001184 16 1 -0.000001406 0.000002428 -0.000002068 17 6 0.000007273 0.000008304 0.000000013 18 6 0.000000858 -0.000001584 -0.000005768 19 6 -0.000002898 0.000000804 0.000000777 20 6 0.000003164 0.000003677 0.000000300 21 6 0.000004697 -0.000003019 0.000001181 22 6 -0.000002938 -0.000001001 0.000003827 23 1 0.000004020 0.000000626 0.000002749 24 1 0.000003006 -0.000001792 0.000003494 25 1 0.000002732 0.000000455 0.000001418 26 1 0.000001659 0.000003527 -0.000002863 27 1 0.000001852 0.000004544 -0.000002868 28 8 0.000006736 0.000005238 -0.000000208 29 1 0.000001300 0.000005301 0.000001593 30 1 0.000004253 0.000004661 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008304 RMS 0.000003412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007187 RMS 0.000001398 Search for a local minimum. Step number 22 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -3.96D-08 DEPred=-2.49D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.62D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 0 0 Eigenvalues --- 0.00188 0.00216 0.00366 0.00409 0.00781 Eigenvalues --- 0.01211 0.01300 0.01753 0.01761 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01768 0.01773 0.01775 0.01781 0.01791 Eigenvalues --- 0.01818 0.01827 0.01917 0.04554 0.05149 Eigenvalues --- 0.05573 0.06495 0.07851 0.08387 0.14499 Eigenvalues --- 0.15331 0.15622 0.15990 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16019 0.16040 0.16046 Eigenvalues --- 0.16424 0.17042 0.18486 0.20319 0.21649 Eigenvalues --- 0.21954 0.22003 0.22031 0.22732 0.23187 Eigenvalues --- 0.23502 0.24595 0.26042 0.28496 0.30348 Eigenvalues --- 0.31199 0.33473 0.33740 0.34790 0.34797 Eigenvalues --- 0.34812 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34841 0.34845 0.34919 0.34956 0.35810 Eigenvalues --- 0.38212 0.38521 0.38549 0.39176 0.40136 Eigenvalues --- 0.41217 0.41573 0.41736 0.41751 0.41819 Eigenvalues --- 0.41902 0.42436 0.42863 0.52876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.00866048D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10850 -0.09356 -0.01064 -0.00430 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93103 0.00001 0.00002 -0.00000 0.00001 2.93105 R2 2.85444 0.00000 0.00001 -0.00001 0.00000 2.85444 R3 2.68761 0.00001 -0.00002 0.00003 0.00001 2.68762 R4 2.07420 -0.00000 0.00000 -0.00001 -0.00001 2.07419 R5 2.86154 0.00000 0.00001 0.00001 0.00002 2.86155 R6 2.71515 0.00000 -0.00001 0.00002 0.00001 2.71516 R7 2.07011 -0.00000 0.00000 -0.00000 0.00000 2.07011 R8 2.64070 0.00000 0.00000 0.00001 0.00001 2.64071 R9 2.63877 -0.00000 0.00000 -0.00001 -0.00001 2.63876 R10 2.62914 0.00000 0.00000 -0.00000 0.00000 2.62914 R11 2.04484 0.00000 -0.00000 0.00000 -0.00000 2.04484 R12 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R14 2.62942 -0.00000 0.00000 -0.00000 -0.00000 2.62942 R15 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 R16 2.62890 0.00000 0.00000 0.00001 0.00001 2.62891 R17 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R18 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R19 1.82303 0.00000 0.00001 -0.00000 0.00001 1.82304 R20 2.63856 0.00001 0.00000 0.00001 0.00001 2.63857 R21 2.63541 -0.00000 -0.00000 -0.00001 -0.00001 2.63540 R22 2.62849 -0.00000 0.00001 -0.00001 -0.00000 2.62849 R23 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R24 2.63074 0.00000 -0.00000 0.00001 0.00001 2.63074 R25 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R26 2.62968 -0.00000 0.00000 -0.00001 -0.00000 2.62968 R27 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R28 2.63042 0.00000 -0.00000 0.00001 0.00001 2.63042 R29 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R30 2.04400 0.00000 -0.00000 0.00001 0.00000 2.04401 R31 1.82664 0.00000 0.00001 -0.00000 0.00001 1.82665 A1 1.97670 0.00000 -0.00002 0.00002 0.00000 1.97670 A2 1.93530 0.00000 0.00001 -0.00000 0.00001 1.93532 A3 1.83517 -0.00000 -0.00000 -0.00001 -0.00001 1.83516 A4 1.91747 -0.00000 -0.00001 0.00001 -0.00000 1.91747 A5 1.89060 -0.00000 -0.00000 -0.00000 -0.00000 1.89059 A6 1.90541 -0.00000 0.00002 -0.00002 -0.00000 1.90541 A7 2.01987 0.00000 -0.00001 0.00001 -0.00001 2.01986 A8 1.81103 0.00000 0.00001 -0.00001 0.00000 1.81104 A9 1.86205 0.00000 0.00000 0.00001 0.00002 1.86207 A10 1.96222 -0.00000 -0.00000 -0.00001 -0.00001 1.96222 A11 1.89339 0.00000 -0.00001 0.00001 -0.00000 1.89339 A12 1.91045 -0.00000 0.00001 -0.00001 -0.00000 1.91045 A13 2.12477 0.00000 -0.00002 0.00002 0.00000 2.12477 A14 2.08760 -0.00000 0.00001 -0.00002 -0.00001 2.08760 A15 2.07080 0.00000 0.00000 0.00000 0.00000 2.07081 A16 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A17 2.09128 -0.00000 0.00000 -0.00000 0.00000 2.09128 A18 2.08744 0.00000 -0.00000 0.00000 0.00000 2.08744 A19 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09939 A20 2.08879 0.00000 0.00000 0.00000 0.00001 2.08879 A21 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A22 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A23 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09787 A24 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A25 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A26 2.09724 -0.00000 -0.00000 0.00000 0.00000 2.09724 A27 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A28 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A29 2.08638 0.00000 -0.00000 0.00000 0.00000 2.08638 A30 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A31 1.89992 0.00000 -0.00000 0.00001 0.00001 1.89992 A32 2.08492 -0.00000 -0.00002 0.00001 -0.00001 2.08491 A33 2.12280 0.00000 0.00001 -0.00001 0.00000 2.12280 A34 2.07543 0.00000 0.00000 0.00000 0.00001 2.07543 A35 2.10739 0.00000 -0.00000 0.00000 -0.00000 2.10739 A36 2.08924 -0.00000 0.00001 -0.00001 0.00000 2.08924 A37 2.08651 -0.00000 -0.00001 0.00001 -0.00000 2.08651 A38 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09465 A39 2.09119 0.00000 -0.00001 0.00001 0.00000 2.09119 A40 2.09728 -0.00000 0.00001 -0.00001 -0.00000 2.09728 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.09777 0.00000 0.00001 -0.00000 0.00000 2.09777 A43 2.09872 -0.00000 -0.00001 -0.00000 -0.00001 2.09872 A44 2.10059 0.00000 0.00000 -0.00000 0.00000 2.10059 A45 2.09445 -0.00000 -0.00001 0.00000 -0.00000 2.09444 A46 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A47 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A48 2.08366 0.00000 -0.00001 0.00001 0.00000 2.08367 A49 2.09793 -0.00000 0.00001 -0.00001 0.00000 2.09793 A50 1.85936 0.00000 0.00002 -0.00000 0.00001 1.85937 D1 1.02619 0.00000 0.00001 0.00011 0.00012 1.02631 D2 -3.09895 0.00000 0.00001 0.00010 0.00011 -3.09884 D3 -1.08196 0.00000 0.00003 0.00008 0.00011 -1.08185 D4 -1.13876 0.00000 0.00003 0.00008 0.00011 -1.13865 D5 1.01929 0.00000 0.00003 0.00007 0.00010 1.01939 D6 3.03628 0.00000 0.00004 0.00006 0.00010 3.03638 D7 3.08723 0.00000 0.00000 0.00011 0.00011 3.08734 D8 -1.03791 0.00000 0.00000 0.00010 0.00010 -1.03781 D9 0.97908 0.00000 0.00002 0.00008 0.00010 0.97918 D10 1.40997 -0.00000 -0.00003 0.00001 -0.00002 1.40995 D11 -1.72151 -0.00000 -0.00004 0.00003 -0.00001 -1.72152 D12 -2.69856 0.00000 -0.00003 0.00003 -0.00000 -2.69857 D13 0.45314 0.00000 -0.00004 0.00005 0.00001 0.45315 D14 -0.61858 -0.00000 -0.00002 0.00001 -0.00001 -0.61858 D15 2.53313 -0.00000 -0.00003 0.00003 0.00000 2.53313 D16 -0.85644 0.00000 -0.00003 -0.00010 -0.00014 -0.85657 D17 -3.05481 -0.00000 -0.00001 -0.00013 -0.00015 -3.05496 D18 1.15749 -0.00000 -0.00002 -0.00012 -0.00014 1.15735 D19 1.38238 0.00000 0.00006 -0.00002 0.00004 1.38242 D20 -1.76429 -0.00000 0.00007 -0.00006 0.00000 -1.76429 D21 -0.69436 -0.00000 0.00005 -0.00001 0.00005 -0.69431 D22 2.44216 -0.00000 0.00006 -0.00005 0.00001 2.44217 D23 -2.80965 0.00000 0.00005 0.00001 0.00006 -2.80960 D24 0.32686 0.00000 0.00006 -0.00003 0.00002 0.32688 D25 -2.98880 -0.00000 0.00002 -0.00005 -0.00003 -2.98883 D26 -0.79357 0.00000 0.00001 -0.00005 -0.00004 -0.79360 D27 1.31193 -0.00000 0.00001 -0.00005 -0.00005 1.31189 D28 -3.13780 -0.00000 0.00001 -0.00004 -0.00003 -3.13782 D29 0.00846 -0.00000 0.00002 -0.00005 -0.00004 0.00842 D30 0.00883 0.00000 0.00000 0.00000 0.00001 0.00883 D31 -3.12810 -0.00000 0.00001 -0.00001 -0.00000 -3.12811 D32 3.13402 0.00000 -0.00001 0.00005 0.00004 3.13406 D33 -0.00677 0.00000 -0.00001 0.00004 0.00003 -0.00673 D34 -0.01250 0.00000 0.00000 0.00001 0.00001 -0.01249 D35 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D36 0.00018 -0.00000 -0.00001 0.00000 -0.00000 0.00017 D37 3.14090 -0.00000 -0.00000 -0.00001 -0.00001 3.14089 D38 3.13712 0.00000 -0.00001 0.00001 0.00000 3.13712 D39 -0.00535 0.00000 -0.00001 0.00001 0.00000 -0.00535 D40 -0.00570 -0.00000 0.00001 -0.00002 -0.00001 -0.00572 D41 -3.14060 -0.00000 0.00000 -0.00001 -0.00000 -3.14060 D42 3.13676 -0.00000 0.00000 -0.00001 -0.00001 3.13675 D43 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D44 0.00208 0.00000 -0.00000 0.00003 0.00003 0.00211 D45 -3.13280 0.00000 -0.00000 0.00002 0.00002 -3.13278 D46 3.13697 0.00000 -0.00000 0.00002 0.00002 3.13699 D47 0.00209 0.00000 -0.00000 0.00001 0.00000 0.00210 D48 0.00714 -0.00000 -0.00000 -0.00003 -0.00003 0.00711 D49 -3.13526 -0.00000 -0.00000 -0.00002 -0.00002 -3.13528 D50 -3.14114 -0.00000 0.00000 -0.00001 -0.00001 -3.14115 D51 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D52 -3.11880 -0.00000 0.00000 -0.00000 -0.00000 -3.11881 D53 0.03213 -0.00000 0.00000 -0.00001 -0.00001 0.03212 D54 0.01296 -0.00000 0.00001 -0.00002 -0.00001 0.01294 D55 -3.11930 -0.00000 0.00001 -0.00003 -0.00002 -3.11932 D56 3.12587 0.00000 -0.00000 0.00001 0.00001 3.12588 D57 -0.02339 -0.00000 0.00001 -0.00002 -0.00001 -0.02340 D58 -0.00566 0.00000 -0.00001 0.00003 0.00002 -0.00564 D59 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D60 -0.01029 -0.00000 -0.00000 -0.00001 -0.00002 -0.01031 D61 -3.14012 0.00000 -0.00000 0.00002 0.00001 -3.14011 D62 3.12197 -0.00000 -0.00000 -0.00001 -0.00001 3.12196 D63 -0.00786 0.00000 -0.00000 0.00002 0.00002 -0.00784 D64 0.00020 0.00000 -0.00000 0.00004 0.00004 0.00024 D65 -3.13342 0.00000 -0.00000 0.00001 0.00001 -3.13341 D66 3.12998 0.00000 -0.00000 0.00001 0.00001 3.12999 D67 -0.00363 -0.00000 0.00000 -0.00002 -0.00002 -0.00365 D68 0.00704 -0.00000 0.00001 -0.00004 -0.00003 0.00701 D69 -3.13445 -0.00000 0.00000 -0.00001 -0.00001 -3.13446 D70 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14065 D71 -0.00084 0.00000 -0.00000 0.00002 0.00002 -0.00082 D72 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00428 D73 -3.13814 0.00000 -0.00001 0.00003 0.00002 -3.13812 D74 3.13721 -0.00000 0.00000 -0.00002 -0.00002 3.13719 D75 0.00335 0.00000 -0.00001 0.00001 0.00000 0.00335 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.033762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.551 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5105 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4222 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4368 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R12 R(5,6) 1.392 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9647 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3946 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3909 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0851 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3921 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0837 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3916 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.392 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0838 -DE/DX = 0.0 ! ! R30 R(22,23) 1.0816 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9666 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.2564 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.8847 -DE/DX = 0.0 ! ! A3 A(2,1,30) 105.1476 -DE/DX = 0.0 ! ! A4 A(17,1,28) 109.8631 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.3233 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.1721 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.73 -DE/DX = 0.0 ! ! A8 A(1,2,14) 103.7647 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.6878 -DE/DX = 0.0 ! ! A10 A(3,2,14) 112.4272 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.4834 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.4609 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.7401 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.6109 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.6483 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5767 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.8215 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.6013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2866 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.6786 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0348 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.5767 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1988 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.2234 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.031 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1627 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.8052 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.877 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5405 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.5825 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.8572 -DE/DX = 0.0 ! ! A32 A(1,17,18) 119.4571 -DE/DX = 0.0 ! ! A33 A(1,17,22) 121.6273 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.9131 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.7447 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.7046 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.5485 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.015 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.8164 -DE/DX = 0.0 ! ! A40 A(20,19,26) 120.1652 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.5571 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.1933 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.248 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.355 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.003 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.642 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.4107 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.3851 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.2027 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.5333 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 58.7965 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -177.5566 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) -61.9916 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -65.2461 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) 58.4009 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 173.9658 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 176.8854 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) -59.4676 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) 56.0973 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 80.7855 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) -98.6353 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) -154.6163 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) 25.963 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) -35.4418 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) 145.1375 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -49.0703 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) -175.028 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 66.3191 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 79.2045 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -101.0864 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -39.7837 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 139.9253 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -160.9812 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 18.7278 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -171.2459 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) -45.468 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) 75.1683 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.7825 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 0.4847 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.5057 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -179.2271 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.5659 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) -0.3877 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.7161 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 179.3303 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.0102 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 179.9602 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 179.7436 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) -0.3064 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.3269 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.943 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.7232 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) 0.1071 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.1192 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.4962 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.7353 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.1199 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.4091 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.6373 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) -179.9741 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.0205 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) -178.6942 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) 1.841 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) 0.7423 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) -178.7224 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) 179.0992 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) -1.34 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) -0.3246 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) 179.2362 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.5899 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) -179.9159 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) 178.8757 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) -0.4503 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 0.0112 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) -179.5318 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) 179.3348 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) -0.2082 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) 0.4034 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) -179.5908 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) 179.9462 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) -0.0481 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) -0.2451 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -179.8022 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) 179.7491 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) 0.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651365 0.803439 -0.092381 2 6 0 0.306714 0.120167 1.256718 3 6 0 1.444025 0.017829 2.251220 4 6 0 1.832885 1.105420 3.037762 5 6 0 2.884426 0.985666 3.940858 6 6 0 3.563437 -0.222472 4.071563 7 6 0 3.179582 -1.313264 3.297677 8 6 0 2.125035 -1.192304 2.398447 9 1 0 1.828161 -2.048673 1.803263 10 1 0 3.696235 -2.260495 3.397612 11 1 0 4.381593 -0.314418 4.776022 12 1 0 3.174267 1.838729 4.543156 13 1 0 1.310032 2.048555 2.948177 14 8 0 -0.794015 0.894094 1.760520 15 1 0 -0.980859 0.617928 2.665771 16 1 0 -0.037822 -0.891876 1.017789 17 6 0 1.764083 0.111782 -0.844109 18 6 0 1.477845 -1.026786 -1.599943 19 6 0 2.486505 -1.700368 -2.280824 20 6 0 3.796951 -1.234045 -2.223446 21 6 0 4.087679 -0.093020 -1.481827 22 6 0 3.078571 0.574945 -0.794026 23 1 0 3.306751 1.463448 -0.220930 24 1 0 5.104229 0.280156 -1.437590 25 1 0 4.583704 -1.752181 -2.758920 26 1 0 2.247200 -2.581767 -2.864140 27 1 0 0.456097 -1.386280 -1.664756 28 8 0 0.978684 2.173715 0.102342 29 1 0 0.277757 2.548475 0.652436 30 1 0 -0.265476 0.733494 -0.691775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551037 0.000000 3 C 2.595759 1.514261 0.000000 4 C 3.359313 2.544021 1.397396 0.000000 5 C 4.613761 3.820772 2.422053 1.391281 0.000000 6 C 5.183734 4.318218 2.804158 2.413888 1.392027 7 C 4.729144 3.804420 2.424672 2.780500 2.405385 8 C 3.515525 2.516429 1.396378 2.402834 2.774755 9 H 3.621168 2.705065 2.149105 3.387080 3.859044 10 H 5.553286 4.662599 3.402561 3.864059 3.389943 11 H 6.234225 5.401760 3.887714 3.396086 2.151564 12 H 5.378203 4.687963 3.400351 2.145521 1.083737 13 H 3.350993 2.754335 2.151175 1.082083 2.143331 14 O 2.351719 1.436796 2.453050 2.928585 4.277054 15 H 3.210292 1.972572 2.532200 2.879789 4.086749 16 H 2.140455 1.095456 2.131851 3.401328 4.539718 17 C 1.510505 2.556848 3.113250 4.007615 4.991468 18 C 2.511083 3.293564 3.990467 5.116704 6.060438 19 C 3.798167 4.536524 4.957660 6.048721 6.788406 20 C 4.311321 5.111476 5.208271 6.083664 6.615018 21 C 3.813456 4.673411 4.575678 5.191053 5.658347 22 C 2.536897 3.477869 3.500807 4.063956 4.756629 23 H 2.739200 3.603897 3.416298 3.594376 4.210358 24 H 4.680962 5.504639 5.203194 5.604599 5.861141 25 H 5.394897 6.158221 6.171874 7.023846 7.434405 26 H 4.657140 5.295980 5.793954 6.971331 7.709775 27 H 2.702843 3.290396 4.275791 5.497071 6.553306 28 O 1.422220 2.449733 3.079297 3.238457 4.447193 29 H 1.933775 2.502534 3.212548 3.192273 4.477813 30 H 1.097617 2.121367 3.477901 4.295451 5.607742 6 7 8 9 10 6 C 0.000000 7 C 1.391428 0.000000 8 C 2.410165 1.391156 0.000000 9 H 3.389894 2.144863 1.084318 0.000000 10 H 2.150671 1.083589 2.146633 2.465060 0.000000 11 H 1.083557 2.151285 3.393465 4.285435 2.481319 12 H 2.149978 3.389145 3.858475 4.942763 4.288165 13 H 3.390781 3.862537 3.386680 4.285623 4.946097 14 O 5.057177 4.798412 3.644292 3.941765 5.726592 15 H 4.830441 4.630128 3.604855 3.968031 5.540408 16 H 4.768932 3.965746 2.583490 2.331746 4.634637 17 C 5.245306 4.603127 3.513559 3.417638 5.230020 18 C 6.096113 5.192750 4.053809 3.570544 5.605252 19 C 6.610355 5.634703 4.720632 4.151446 5.832824 20 C 6.380043 5.556097 4.915174 4.555671 5.714896 21 C 5.579582 5.015704 4.485189 4.440925 5.353513 22 C 4.954284 4.507501 3.771510 3.897795 5.098143 23 H 4.618843 4.484071 3.912877 4.314925 5.207043 24 H 5.742599 5.354064 5.075324 5.163254 5.640615 25 H 7.073646 6.232702 5.740815 5.338019 6.240904 26 H 7.443301 6.359750 5.444295 4.716401 6.435251 27 H 6.626867 5.661134 4.396884 3.787938 6.073740 28 O 5.308237 5.216621 4.232765 4.630691 6.156794 29 H 5.492201 5.507351 4.522656 4.986173 6.507548 30 H 6.185777 5.654500 4.355767 4.283571 6.432901 11 12 13 14 15 11 H 0.000000 12 H 2.479497 0.000000 13 H 4.284758 2.462389 0.000000 14 O 6.110702 4.937881 2.677746 0.000000 15 H 5.837664 4.720170 2.715627 0.964706 0.000000 16 H 5.830009 5.495629 3.766862 2.076817 2.425835 17 C 6.214409 5.830402 4.282369 3.733627 4.484434 18 C 7.042169 6.987610 5.492839 4.488189 5.191014 19 C 7.437157 7.717832 6.540716 5.815970 6.470388 20 C 7.083790 7.457652 6.611045 6.440336 7.082494 21 C 6.268658 6.392683 5.650363 5.942907 6.587723 22 C 5.789151 5.485601 4.393557 4.650213 5.333950 23 H 5.411619 4.780680 3.791105 4.589836 5.237514 24 H 6.283685 6.474815 6.062847 6.737515 7.347106 25 H 7.673550 8.258418 7.598255 7.506529 8.124596 26 H 8.250369 8.675729 7.490073 6.535907 7.158095 27 H 7.618532 7.505151 5.814331 4.300628 4.983488 28 O 6.293956 4.965242 2.867793 2.743984 3.582102 29 H 6.483948 4.902164 2.566308 2.261310 3.060171 30 H 7.251908 6.360651 4.178620 2.513741 3.434857 16 17 18 19 20 16 H 0.000000 17 C 2.778642 0.000000 18 C 3.027865 1.396264 0.000000 19 C 4.231635 2.422795 1.390937 0.000000 20 C 5.032709 2.801138 2.410386 1.392127 0.000000 21 C 4.889376 2.418207 2.774365 2.405353 1.391568 22 C 3.891804 1.394599 2.403615 2.781755 2.414903 23 H 4.274125 2.143637 3.383466 3.863380 3.395119 24 H 5.817493 3.396637 3.858123 3.389100 2.149267 25 H 6.030104 3.884730 3.393492 2.151628 1.083595 26 H 4.811073 3.401343 2.146641 1.083692 2.151412 27 H 2.772081 2.151389 1.085084 2.144936 3.390666 28 O 3.356960 2.400872 3.659254 4.791819 4.996473 29 H 3.474059 3.222776 4.392711 5.615626 5.912942 30 H 2.369865 2.128107 2.638660 4.002769 4.766607 21 22 23 24 25 21 C 0.000000 22 C 1.391957 0.000000 23 H 2.149953 1.081639 0.000000 24 H 1.083785 2.145778 2.472118 0.000000 25 H 2.151703 3.397315 4.290953 2.479365 0.000000 26 H 3.389988 3.865408 4.947017 4.288154 2.481640 27 H 3.859322 3.388501 4.281566 4.943050 4.285816 28 O 4.160952 2.787304 2.455378 4.793441 6.049434 29 H 5.103731 3.719090 3.333895 5.727853 6.976688 30 H 4.500807 3.349365 3.676321 5.440173 5.828055 26 27 28 29 30 26 H 0.000000 27 H 2.464906 0.000000 28 O 5.746630 4.008652 0.000000 29 H 6.524139 4.569844 0.966616 0.000000 30 H 4.692938 2.441475 2.062230 2.322964 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.560061 1.690783 -0.135392 2 6 0 0.659226 1.409125 0.780973 3 6 0 1.462200 0.170187 0.444446 4 6 0 2.393358 0.158199 -0.597435 5 6 0 3.114846 -0.995211 -0.888577 6 6 0 2.916715 -2.154092 -0.143273 7 6 0 1.996592 -2.150478 0.900486 8 6 0 1.279480 -0.994701 1.192456 9 1 0 0.568576 -0.998300 2.011203 10 1 0 1.840760 -3.044887 1.492022 11 1 0 3.480066 -3.051324 -0.370659 12 1 0 3.832897 -0.988425 -1.700269 13 1 0 2.559221 1.054055 -1.181247 14 8 0 1.441163 2.610967 0.688592 15 1 0 2.289861 2.464972 1.123398 16 1 0 0.269739 1.304506 1.799491 17 6 0 -1.568180 0.566004 -0.149232 18 6 0 -2.492536 0.459561 0.891820 19 6 0 -3.415090 -0.581021 0.919970 20 6 0 -3.432064 -1.524504 -0.103538 21 6 0 -2.521603 -1.417965 -1.150520 22 6 0 -1.593382 -0.380923 -1.172756 23 1 0 -0.888913 -0.298627 -1.989392 24 1 0 -2.532768 -2.144674 -1.954485 25 1 0 -4.154480 -2.332009 -0.088418 26 1 0 -4.126680 -0.648364 1.734520 27 1 0 -2.498002 1.201126 1.683942 28 8 0 -0.140336 1.979879 -1.463160 29 1 0 0.557039 2.645471 -1.392430 30 1 0 -1.040949 2.579936 0.292296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7644176 0.4270786 0.3386054 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14184 -19.13071 -10.23845 -10.23534 -10.18731 Alpha occ. eigenvalues -- -10.18544 -10.17939 -10.17895 -10.17865 -10.17828 Alpha occ. eigenvalues -- -10.17799 -10.17770 -10.17703 -10.17586 -10.17527 Alpha occ. eigenvalues -- -10.17324 -1.05136 -1.02522 -0.86851 -0.86382 Alpha occ. eigenvalues -- -0.79317 -0.76481 -0.75457 -0.75193 -0.71625 Alpha occ. eigenvalues -- -0.64957 -0.61611 -0.61508 -0.60431 -0.57962 Alpha occ. eigenvalues -- -0.54655 -0.52107 -0.51063 -0.50753 -0.48227 Alpha occ. eigenvalues -- -0.46640 -0.45776 -0.45389 -0.44391 -0.43331 Alpha occ. eigenvalues -- -0.42843 -0.42375 -0.41933 -0.38963 -0.37600 Alpha occ. eigenvalues -- -0.37223 -0.36687 -0.35455 -0.34955 -0.34913 Alpha occ. eigenvalues -- -0.33847 -0.30472 -0.29334 -0.26340 -0.26123 Alpha occ. eigenvalues -- -0.25650 -0.25239 Alpha virt. eigenvalues -- -0.02563 -0.02342 -0.01814 -0.01681 -0.00471 Alpha virt. eigenvalues -- 0.00792 0.01218 0.01875 0.02715 0.03294 Alpha virt. eigenvalues -- 0.03571 0.04002 0.05005 0.05192 0.05984 Alpha virt. eigenvalues -- 0.06209 0.06581 0.07087 0.07555 0.08448 Alpha virt. eigenvalues -- 0.09099 0.09303 0.09562 0.10834 0.11338 Alpha virt. eigenvalues -- 0.11539 0.11804 0.12199 0.12228 0.12630 Alpha virt. eigenvalues -- 0.13022 0.14276 0.14657 0.14871 0.15000 Alpha virt. eigenvalues -- 0.15315 0.15754 0.15885 0.16344 0.16603 Alpha virt. eigenvalues -- 0.16805 0.17262 0.17450 0.18291 0.18477 Alpha virt. eigenvalues -- 0.19016 0.19309 0.19474 0.19982 0.20384 Alpha virt. eigenvalues -- 0.20413 0.20573 0.20945 0.21134 0.21632 Alpha virt. eigenvalues -- 0.21716 0.21995 0.22281 0.22855 0.23266 Alpha virt. eigenvalues -- 0.23616 0.23925 0.24178 0.24510 0.25014 Alpha virt. eigenvalues -- 0.25151 0.25780 0.26135 0.26338 0.26745 Alpha virt. eigenvalues -- 0.26841 0.27383 0.27536 0.27734 0.28330 Alpha virt. eigenvalues -- 0.28730 0.29219 0.30154 0.30461 0.31860 Alpha virt. eigenvalues -- 0.32335 0.32852 0.33091 0.33320 0.33846 Alpha virt. eigenvalues -- 0.34248 0.34548 0.35042 0.35606 0.36616 Alpha virt. eigenvalues -- 0.37154 0.38604 0.39009 0.40256 0.41396 Alpha virt. eigenvalues -- 0.43022 0.43682 0.45151 0.46769 0.49161 Alpha virt. eigenvalues -- 0.49812 0.50275 0.50710 0.50955 0.51794 Alpha virt. eigenvalues -- 0.52026 0.52369 0.52899 0.53351 0.53621 Alpha virt. eigenvalues -- 0.54097 0.55031 0.55349 0.55771 0.56255 Alpha virt. eigenvalues -- 0.57581 0.58060 0.58450 0.58669 0.59615 Alpha virt. eigenvalues -- 0.60307 0.60425 0.60861 0.62257 0.63057 Alpha virt. eigenvalues -- 0.63382 0.63983 0.64640 0.64745 0.65016 Alpha virt. eigenvalues -- 0.65439 0.65603 0.66325 0.66733 0.67102 Alpha virt. eigenvalues -- 0.67612 0.68657 0.69180 0.69709 0.70301 Alpha virt. eigenvalues -- 0.70646 0.71589 0.72127 0.73035 0.73174 Alpha virt. eigenvalues -- 0.73624 0.74737 0.75611 0.76817 0.77331 Alpha virt. eigenvalues -- 0.77682 0.78008 0.78974 0.79366 0.79607 Alpha virt. eigenvalues -- 0.80369 0.80774 0.81325 0.81588 0.81880 Alpha virt. eigenvalues -- 0.82601 0.83246 0.83552 0.84330 0.84404 Alpha virt. eigenvalues -- 0.85309 0.85783 0.86656 0.87194 0.87573 Alpha virt. eigenvalues -- 0.88754 0.91249 0.93517 0.94438 0.96483 Alpha virt. eigenvalues -- 0.98176 0.98810 1.00175 1.00965 1.01345 Alpha virt. eigenvalues -- 1.03624 1.04328 1.07342 1.07834 1.10313 Alpha virt. eigenvalues -- 1.12003 1.12343 1.13504 1.14128 1.15609 Alpha virt. eigenvalues -- 1.16239 1.17105 1.18090 1.20076 1.20295 Alpha virt. eigenvalues -- 1.21064 1.21491 1.22714 1.23365 1.24106 Alpha virt. eigenvalues -- 1.24863 1.25836 1.27377 1.28745 1.29224 Alpha virt. eigenvalues -- 1.30014 1.30358 1.31946 1.32591 1.33660 Alpha virt. eigenvalues -- 1.34097 1.34715 1.34941 1.36123 1.36604 Alpha virt. eigenvalues -- 1.36988 1.37635 1.38233 1.39241 1.40293 Alpha virt. eigenvalues -- 1.40774 1.41888 1.44287 1.46017 1.47379 Alpha virt. eigenvalues -- 1.49099 1.49808 1.50236 1.51726 1.52779 Alpha virt. eigenvalues -- 1.53194 1.53882 1.54904 1.56282 1.57222 Alpha virt. eigenvalues -- 1.57520 1.58048 1.58731 1.59880 1.62378 Alpha virt. eigenvalues -- 1.63425 1.64338 1.66153 1.67277 1.68259 Alpha virt. eigenvalues -- 1.69201 1.69770 1.71571 1.72245 1.76198 Alpha virt. eigenvalues -- 1.78157 1.79310 1.79817 1.81872 1.84074 Alpha virt. eigenvalues -- 1.85365 1.87483 1.91780 1.93698 1.94040 Alpha virt. eigenvalues -- 1.96065 1.97519 1.99698 2.00972 2.02038 Alpha virt. eigenvalues -- 2.07023 2.09379 2.11210 2.14033 2.17193 Alpha virt. eigenvalues -- 2.18042 2.19990 2.20626 2.23453 2.24823 Alpha virt. eigenvalues -- 2.26779 2.29842 2.33847 2.34457 2.35594 Alpha virt. eigenvalues -- 2.35689 2.36735 2.40065 2.41446 2.44736 Alpha virt. eigenvalues -- 2.46884 2.51002 2.54557 2.57947 2.61065 Alpha virt. eigenvalues -- 2.62465 2.66390 2.66849 2.67172 2.67566 Alpha virt. eigenvalues -- 2.68541 2.69685 2.71393 2.72297 2.74599 Alpha virt. eigenvalues -- 2.75273 2.76471 2.77221 2.77804 2.78957 Alpha virt. eigenvalues -- 2.79581 2.81901 2.84272 2.84599 2.84816 Alpha virt. eigenvalues -- 2.85344 2.86317 2.90160 2.91931 2.92472 Alpha virt. eigenvalues -- 2.93400 2.94728 2.97975 2.98221 2.98631 Alpha virt. eigenvalues -- 2.99763 3.01919 3.04148 3.06444 3.07603 Alpha virt. eigenvalues -- 3.11003 3.11616 3.12432 3.13320 3.14642 Alpha virt. eigenvalues -- 3.15015 3.16775 3.18057 3.20945 3.21333 Alpha virt. eigenvalues -- 3.23432 3.24128 3.25118 3.26857 3.27361 Alpha virt. eigenvalues -- 3.29411 3.30231 3.30590 3.31112 3.32519 Alpha virt. eigenvalues -- 3.33134 3.34069 3.34740 3.36906 3.38409 Alpha virt. eigenvalues -- 3.38961 3.40577 3.41443 3.44235 3.44659 Alpha virt. eigenvalues -- 3.46836 3.48062 3.48768 3.50224 3.51046 Alpha virt. eigenvalues -- 3.52790 3.53318 3.56170 3.56802 3.57488 Alpha virt. eigenvalues -- 3.58205 3.58378 3.58981 3.59380 3.60097 Alpha virt. eigenvalues -- 3.62090 3.63059 3.63789 3.64624 3.65958 Alpha virt. eigenvalues -- 3.67217 3.69223 3.70281 3.70956 3.73066 Alpha virt. eigenvalues -- 3.74536 3.75061 3.75487 3.75635 3.77106 Alpha virt. eigenvalues -- 3.77928 3.78974 3.79213 3.80684 3.80851 Alpha virt. eigenvalues -- 3.83722 3.85193 3.87191 3.89351 3.90223 Alpha virt. eigenvalues -- 3.91502 3.92632 3.93197 3.94142 3.94630 Alpha virt. eigenvalues -- 3.94988 3.95223 3.97777 3.98389 3.99556 Alpha virt. eigenvalues -- 4.02095 4.03345 4.09610 4.12413 4.15240 Alpha virt. eigenvalues -- 4.17141 4.20108 4.24887 4.29809 4.39815 Alpha virt. eigenvalues -- 4.53915 4.54202 4.57332 4.58881 4.65297 Alpha virt. eigenvalues -- 4.68757 4.83346 4.83519 4.88953 4.89912 Alpha virt. eigenvalues -- 5.12973 5.19416 5.29725 5.30108 5.47097 Alpha virt. eigenvalues -- 5.51937 5.81435 5.85608 6.88358 6.92525 Alpha virt. eigenvalues -- 7.03208 7.03636 7.05912 7.10881 7.17897 Alpha virt. eigenvalues -- 7.26325 7.35527 7.39492 23.69770 23.70167 Alpha virt. eigenvalues -- 23.89046 23.96955 24.00595 24.00996 24.04914 Alpha virt. eigenvalues -- 24.06384 24.10529 24.11405 24.11759 24.12590 Alpha virt. eigenvalues -- 24.16063 24.20616 49.98606 50.04257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.260728 -1.090355 -0.035868 -0.212913 -0.133668 -0.059395 2 C -1.090355 11.392367 -3.343656 -0.265434 -1.476373 -0.065350 3 C -0.035868 -3.343656 10.529850 -0.300079 0.777005 -0.887178 4 C -0.212913 -0.265434 -0.300079 10.891188 -1.471443 0.192414 5 C -0.133668 -1.476373 0.777005 -1.471443 7.551804 0.368621 6 C -0.059395 -0.065350 -0.887178 0.192414 0.368621 5.691010 7 C 0.066245 0.068413 -0.022714 -0.890750 0.579269 0.153261 8 C 0.247511 1.164666 -2.253262 -2.132206 -0.598647 0.300799 9 H 0.009650 -0.052942 -0.076249 0.004138 -0.004347 0.029246 10 H -0.000398 0.002286 0.009550 -0.020393 0.029272 -0.075596 11 H -0.000246 0.001494 -0.007804 0.031757 -0.090786 0.456073 12 H 0.001572 0.001142 0.029240 -0.067778 0.437612 -0.080078 13 H -0.005589 -0.033619 -0.049856 0.456394 -0.073706 0.028035 14 O -0.097255 0.071684 -0.014024 0.052418 0.115796 0.015505 15 H -0.018013 -0.007377 0.093475 -0.104470 0.009396 0.000309 16 H -0.068135 0.337904 -0.059932 0.013749 0.015274 0.002309 17 C -2.692244 -0.636273 1.004925 0.215954 0.071691 0.016588 18 C 1.744115 0.317177 -0.612150 -0.185203 -0.146241 0.006472 19 C -0.414682 0.153027 -0.076458 -0.018164 0.004547 0.003609 20 C 0.150297 -0.061394 0.008309 0.003379 0.002705 -0.001682 21 C -0.695814 0.077249 -0.082503 -0.027260 0.034374 0.027377 22 C -0.315287 -0.536583 0.497674 0.343415 0.236843 -0.023328 23 H -0.009574 0.003221 0.003063 0.000291 -0.003126 -0.000586 24 H 0.000554 0.001218 -0.000555 0.000767 -0.000203 0.000180 25 H 0.000292 -0.000297 0.000604 0.000075 0.000022 -0.000033 26 H 0.001204 0.000877 -0.000719 -0.000084 -0.000002 0.000014 27 H 0.000174 -0.001268 0.007670 0.002230 0.000185 -0.000032 28 O -0.029092 -0.014968 0.029363 -0.017275 0.044205 -0.006013 29 H 0.156919 -0.086696 -0.005822 0.028231 0.012409 0.000738 30 H 0.408037 0.047214 -0.015862 -0.024049 0.005160 -0.000564 7 8 9 10 11 12 1 C 0.066245 0.247511 0.009650 -0.000398 -0.000246 0.001572 2 C 0.068413 1.164666 -0.052942 0.002286 0.001494 0.001142 3 C -0.022714 -2.253262 -0.076249 0.009550 -0.007804 0.029240 4 C -0.890750 -2.132206 0.004138 -0.020393 0.031757 -0.067778 5 C 0.579269 -0.598647 -0.004347 0.029272 -0.090786 0.437612 6 C 0.153261 0.300799 0.029246 -0.075596 0.456073 -0.080078 7 C 6.286282 -0.236332 -0.059855 0.439946 -0.086350 0.021517 8 C -0.236332 9.634280 0.484057 -0.043505 0.037064 -0.002209 9 H -0.059855 0.484057 0.565241 -0.005477 -0.000417 0.000095 10 H 0.439946 -0.043505 -0.005477 0.570373 -0.005174 -0.000385 11 H -0.086350 0.037064 -0.000417 -0.005174 0.571165 -0.005239 12 H 0.021517 -0.002209 0.000095 -0.000385 -0.005239 0.571986 13 H -0.009611 0.024261 -0.000387 0.000088 -0.000400 -0.005749 14 O -0.019329 -0.033324 0.000628 0.000031 -0.000012 0.000067 15 H -0.004324 0.048177 0.000289 0.000002 -0.000001 0.000036 16 H 0.025302 0.016282 0.007188 -0.000031 -0.000004 0.000025 17 C -0.117291 -0.442250 0.003214 0.000573 0.000124 -0.000938 18 C 0.010055 0.416532 0.003585 -0.000119 -0.000111 -0.000174 19 C 0.017920 0.037783 -0.000256 -0.000067 0.000020 -0.000008 20 C -0.002718 0.000262 -0.000798 0.000171 -0.000033 0.000014 21 C 0.024601 0.056578 -0.003015 -0.000167 0.000148 0.000159 22 C -0.040522 -0.457529 -0.002658 -0.000291 -0.000254 0.000143 23 H 0.002232 -0.003981 -0.000045 -0.000002 0.000003 0.000005 24 H -0.000440 -0.000792 -0.000002 0.000002 -0.000000 0.000000 25 H 0.000161 -0.000774 0.000004 -0.000000 0.000000 0.000000 26 H 0.000381 -0.000277 0.000003 0.000000 0.000000 -0.000000 27 H -0.001153 -0.007519 -0.000128 0.000000 0.000000 -0.000000 28 O 0.013580 -0.009677 -0.000368 -0.000003 0.000007 -0.000182 29 H 0.000050 -0.011317 0.000021 -0.000000 0.000000 -0.000002 30 H 0.003192 0.025749 -0.000243 -0.000001 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.005589 -0.097255 -0.018013 -0.068135 -2.692244 1.744115 2 C -0.033619 0.071684 -0.007377 0.337904 -0.636273 0.317177 3 C -0.049856 -0.014024 0.093475 -0.059932 1.004925 -0.612150 4 C 0.456394 0.052418 -0.104470 0.013749 0.215954 -0.185203 5 C -0.073706 0.115796 0.009396 0.015274 0.071691 -0.146241 6 C 0.028035 0.015505 0.000309 0.002309 0.016588 0.006472 7 C -0.009611 -0.019329 -0.004324 0.025302 -0.117291 0.010055 8 C 0.024261 -0.033324 0.048177 0.016282 -0.442250 0.416532 9 H -0.000387 0.000628 0.000289 0.007188 0.003214 0.003585 10 H 0.000088 0.000031 0.000002 -0.000031 0.000573 -0.000119 11 H -0.000400 -0.000012 -0.000001 -0.000004 0.000124 -0.000111 12 H -0.005749 0.000067 0.000036 0.000025 -0.000938 -0.000174 13 H 0.557502 0.006416 -0.000965 -0.000002 0.004619 0.001910 14 O 0.006416 8.133400 0.242167 -0.037360 -0.040157 -0.004445 15 H -0.000965 0.242167 0.440270 -0.003692 0.016365 -0.005628 16 H -0.000002 -0.037360 -0.003692 0.610959 0.035471 -0.051723 17 C 0.004619 -0.040157 0.016365 0.035471 10.115738 -2.922145 18 C 0.001910 -0.004445 -0.005628 -0.051723 -2.922145 9.450423 19 C -0.000062 -0.001487 0.000532 -0.004427 0.724960 -0.587810 20 C 0.000054 0.000372 -0.000071 0.001807 -0.847516 0.553078 21 C -0.002058 0.004671 -0.000228 -0.003750 1.043871 -0.606212 22 C -0.004935 0.046815 0.001237 0.047705 -0.488114 -1.224171 23 H -0.000129 -0.000379 0.000008 -0.000113 -0.102545 0.006702 24 H 0.000000 -0.000001 0.000000 -0.000000 0.037986 -0.009646 25 H 0.000000 0.000000 -0.000000 0.000001 -0.005097 0.031006 26 H -0.000000 -0.000002 0.000000 -0.000010 0.018113 -0.062879 27 H -0.000000 -0.000527 0.000033 0.001325 -0.088209 0.454060 28 O 0.000323 -0.008029 -0.001911 0.007178 0.225408 0.054388 29 H 0.000213 0.023498 -0.000087 0.000618 -0.080493 -0.013245 30 H -0.000148 -0.005063 -0.000198 -0.007424 -0.079186 -0.038035 19 20 21 22 23 24 1 C -0.414682 0.150297 -0.695814 -0.315287 -0.009574 0.000554 2 C 0.153027 -0.061394 0.077249 -0.536583 0.003221 0.001218 3 C -0.076458 0.008309 -0.082503 0.497674 0.003063 -0.000555 4 C -0.018164 0.003379 -0.027260 0.343415 0.000291 0.000767 5 C 0.004547 0.002705 0.034374 0.236843 -0.003126 -0.000203 6 C 0.003609 -0.001682 0.027377 -0.023328 -0.000586 0.000180 7 C 0.017920 -0.002718 0.024601 -0.040522 0.002232 -0.000440 8 C 0.037783 0.000262 0.056578 -0.457529 -0.003981 -0.000792 9 H -0.000256 -0.000798 -0.003015 -0.002658 -0.000045 -0.000002 10 H -0.000067 0.000171 -0.000167 -0.000291 -0.000002 0.000002 11 H 0.000020 -0.000033 0.000148 -0.000254 0.000003 -0.000000 12 H -0.000008 0.000014 0.000159 0.000143 0.000005 0.000000 13 H -0.000062 0.000054 -0.002058 -0.004935 -0.000129 0.000000 14 O -0.001487 0.000372 0.004671 0.046815 -0.000379 -0.000001 15 H 0.000532 -0.000071 -0.000228 0.001237 0.000008 0.000000 16 H -0.004427 0.001807 -0.003750 0.047705 -0.000113 -0.000000 17 C 0.724960 -0.847516 1.043871 -0.488114 -0.102545 0.037986 18 C -0.587810 0.553078 -0.606212 -1.224171 0.006702 -0.009646 19 C 5.933346 0.056767 0.547903 -0.580884 -0.012347 0.028708 20 C 0.056767 5.458339 0.056897 0.373820 0.034675 -0.088164 21 C 0.547903 0.056897 6.510729 -1.092404 -0.079233 0.462471 22 C -0.580884 0.373820 -1.092404 9.147480 0.507910 -0.092047 23 H -0.012347 0.034675 -0.079233 0.507910 0.544704 -0.005299 24 H 0.028708 -0.088164 0.462471 -0.092047 -0.005299 0.573051 25 H -0.085808 0.453007 -0.078292 0.025790 -0.000381 -0.005368 26 H 0.448147 -0.077038 0.027720 -0.014731 0.000091 -0.000395 27 H -0.076857 0.027015 -0.009449 0.028292 -0.000380 0.000099 28 O -0.006726 0.000700 0.066797 -0.160816 -0.000555 0.000055 29 H 0.001804 -0.000418 -0.013511 0.016300 -0.000727 -0.000004 30 H 0.013308 -0.001536 -0.000097 -0.001351 -0.000404 0.000025 25 26 27 28 29 30 1 C 0.000292 0.001204 0.000174 -0.029092 0.156919 0.408037 2 C -0.000297 0.000877 -0.001268 -0.014968 -0.086696 0.047214 3 C 0.000604 -0.000719 0.007670 0.029363 -0.005822 -0.015862 4 C 0.000075 -0.000084 0.002230 -0.017275 0.028231 -0.024049 5 C 0.000022 -0.000002 0.000185 0.044205 0.012409 0.005160 6 C -0.000033 0.000014 -0.000032 -0.006013 0.000738 -0.000564 7 C 0.000161 0.000381 -0.001153 0.013580 0.000050 0.003192 8 C -0.000774 -0.000277 -0.007519 -0.009677 -0.011317 0.025749 9 H 0.000004 0.000003 -0.000128 -0.000368 0.000021 -0.000243 10 H -0.000000 0.000000 0.000000 -0.000003 -0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000182 -0.000002 -0.000002 13 H 0.000000 -0.000000 -0.000000 0.000323 0.000213 -0.000148 14 O 0.000000 -0.000002 -0.000527 -0.008029 0.023498 -0.005063 15 H -0.000000 0.000000 0.000033 -0.001911 -0.000087 -0.000198 16 H 0.000001 -0.000010 0.001325 0.007178 0.000618 -0.007424 17 C -0.005097 0.018113 -0.088209 0.225408 -0.080493 -0.079186 18 C 0.031006 -0.062879 0.454060 0.054388 -0.013245 -0.038035 19 C -0.085808 0.448147 -0.076857 -0.006726 0.001804 0.013308 20 C 0.453007 -0.077038 0.027015 0.000700 -0.000418 -0.001536 21 C -0.078292 0.027720 -0.009449 0.066797 -0.013511 -0.000097 22 C 0.025790 -0.014731 0.028292 -0.160816 0.016300 -0.001351 23 H -0.000381 0.000091 -0.000380 -0.000555 -0.000727 -0.000404 24 H -0.005368 -0.000395 0.000099 0.000055 -0.000004 0.000025 25 H 0.573487 -0.005277 -0.000403 0.000001 0.000000 0.000001 26 H -0.005277 0.572477 -0.005612 0.000019 -0.000001 -0.000038 27 H -0.000403 -0.005612 0.563473 0.000417 -0.000118 0.004303 28 O 0.000001 0.000019 0.000417 8.061081 0.242669 -0.047427 29 H 0.000000 -0.000001 -0.000118 0.242669 0.464557 -0.005437 30 H 0.000001 -0.000038 0.004303 -0.047427 -0.005437 0.602610 Mulliken charges: 1 1 C -0.168769 2 C 0.032645 3 C 0.853961 4 C -0.498900 5 C -0.297651 6 C -0.092725 7 C -0.221018 8 C -0.260403 9 H 0.099826 10 H 0.099314 11 H 0.098975 12 H 0.099129 13 H 0.107401 14 O -0.452074 15 H 0.294667 16 H 0.113504 17 C 1.006859 18 C -0.579567 19 C -0.106339 20 C -0.100298 21 C -0.247555 22 C -0.237519 23 H 0.116900 24 H 0.097797 25 H 0.097279 26 H 0.098019 27 H 0.102378 28 O -0.443149 29 H 0.269848 30 H 0.117461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051308 2 C 0.146150 3 C 0.853961 4 C -0.391499 5 C -0.198522 6 C 0.006250 7 C -0.121704 8 C -0.160577 14 O -0.157407 17 C 1.006859 18 C -0.477188 19 C -0.008320 20 C -0.003019 21 C -0.149757 22 C -0.120619 28 O -0.173300 Electronic spatial extent (au): = 3496.4765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4621 Y= -0.9429 Z= 2.1427 Tot= 2.7600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6175 YY= -91.7411 ZZ= -92.3622 XY= 3.6410 XZ= -5.7322 YZ= 3.4098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2895 YY= -0.8341 ZZ= -1.4553 XY= 3.6410 XZ= -5.7322 YZ= 3.4098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2698 YYY= 0.2267 ZZZ= 5.8353 XYY= 11.3019 XXY= -4.1184 XXZ= 2.6366 XZZ= 5.9660 YZZ= 3.3959 YYZ= -0.8035 XYZ= -4.8243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2832.5192 YYYY= -1347.4087 ZZZZ= -592.1317 XXXY= 92.3310 XXXZ= -101.3742 YYYX= -0.0621 YYYZ= -26.4018 ZZZX= -18.8879 ZZZY= 16.0541 XXYY= -617.5230 XXZZ= -546.8713 YYZZ= -313.1165 XXYZ= 35.9716 YYXZ= 3.0980 ZZXY= 27.3550 N-N= 1.058257639665D+03 E-N=-3.730086648265D+03 KE= 6.896890971384D+02 B after Tr= -0.144377 -0.595788 0.176474 Rot= 0.997265 0.017036 -0.028419 -0.066059 Ang= 8.48 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 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 C,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,17,B21,18,A20,19,D19,0 H,22,B22,17,A21,18,D20,0 H,21,B23,22,A22,17,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,20,A24,21,D23,0 H,18,B26,19,A25,20,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.55103692 B2=1.51426059 B3=1.39739587 B4=1.39128084 B5=1.39202653 B6=1.39142813 B7=1.39115625 B8=1.08431775 B9=1.08358886 B10=1.08355665 B11=1.08373744 B12=1.08208331 B13=1.43679625 B14=0.96470633 B15=1.09545553 B16=1.51050506 B17=1.39626411 B18=1.39093735 B19=1.39212715 B20=1.39156792 B21=1.39459949 B22=1.0816392 B23=1.08378537 B24=1.0835951 B25=1.08369166 B26=1.08508351 B27=1.42222045 B28=0.96661646 B29=1.09761674 A1=115.7299869 A2=121.74014549 A3=120.57666907 A4=120.28657615 A5=119.5767308 A6=120.03099744 A7=119.58249738 A8=120.16273785 A9=120.19876236 A10=119.67858926 A11=119.82152077 A12=103.7646538 A13=108.85724564 A14=106.68780373 A15=113.25637027 A16=119.45712485 A17=120.74472282 A18=120.01496092 A19=119.55711838 A20=118.91313497 A21=119.38514331 A22=119.6420445 A23=120.19330641 A24=120.16523276 A25=119.54848334 A26=110.88465716 A27=106.53327996 A28=105.14757824 D1=79.20454132 D2=-179.782515 D3=0.01017777 D4=-0.3268675 D5=0.11924636 D6=-179.63733072 D7=-179.49617985 D8=-179.94303613 D9=179.96023955 D10=-179.22709036 D11=123.64697116 D12=-171.24591185 D13=-120.78809985 D14=58.79647284 D15=80.78545939 D16=-178.69423098 D17=-0.58985927 D18=0.01121948 D19=0.74230182 D20=179.23617806 D21=179.74914885 D22=-179.53179723 D23=179.33484362 D24=178.87572129 D25=-65.24606389 D26=-49.07031687 D27=176.88540935 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\24-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C14H14O2 R,S-hydrobenzoin (PCM=chloroform)\\0,1\ C,0.6513647957,0.8034392329,-0.0923812606\C,0.3067135648,0.1201667198, 1.2567183396\C,1.4440251211,0.017828733,2.2512204772\C,1.8328851421,1. 1054202193,3.0377621784\C,2.8844263313,0.9856662072,3.9408582358\C,3.5 634373047,-0.2224720766,4.0715634536\C,3.1795822238,-1.3132637947,3.29 76765463\C,2.1250348068,-1.1923041368,2.3984467621\H,1.8281607491,-2.0 48672745,1.8032631157\H,3.6962348548,-2.2604954038,3.397612323\H,4.381 593086,-0.3144181466,4.7760221434\H,3.174267263,1.8387291647,4.5431560 55\H,1.3100321165,2.0485551654,2.9481771071\O,-0.7940150639,0.89409438 47,1.7605198053\H,-0.9808594458,0.6179278647,2.6657708891\H,-0.0378216 413,-0.8918761988,1.017788558\C,1.7640826901,0.1117818497,-0.844108937 4\C,1.4778454717,-1.0267859972,-1.5999428904\C,2.4865049426,-1.7003684 071,-2.2808243243\C,3.7969508187,-1.2340451933,-2.2234459682\C,4.08767 86658,-0.0930195194,-1.4818267916\C,3.078570925,0.57494506,-0.79402629 31\H,3.3067514174,1.4634481302,-0.2209300479\H,5.1042286931,0.28015590 66,-1.4375901335\H,4.5837042149,-1.7521809904,-2.7589202691\H,2.247199 6483,-2.5817670146,-2.8641399151\H,0.4560970402,-1.3862796482,-1.66475 55389\O,0.978684345,2.1737150905,0.1023416268\H,0.2777574789,2.5484749 415,0.652436132\H,-0.2654763078,0.7334935701,-0.6917747117\\Version=ES 64L-G16RevC.01\State=1-A\HF=-692.5753\RMSD=3.505e-09\RMSF=3.412e-06\Di pole=-0.1508099,-0.7870307,0.7327863\Quadrupole=1.4951151,-0.9054087,- 0.5897064,0.447332,-0.4556521,5.6598976\PG=C01 [X(C14H14O2)]\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 1 days 3 hours 52 minutes 18.9 seconds. Elapsed time: 0 days 2 hours 19 minutes 56.3 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 10:04:05 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" ------------------------------------------ C14H14O2 R,S-hydrobenzoin (PCM=chloroform) ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.6513647957,0.8034392329,-0.0923812606 C,0,0.3067135648,0.1201667198,1.2567183396 C,0,1.4440251211,0.017828733,2.2512204772 C,0,1.8328851421,1.1054202193,3.0377621784 C,0,2.8844263313,0.9856662072,3.9408582358 C,0,3.5634373047,-0.2224720766,4.0715634536 C,0,3.1795822238,-1.3132637947,3.2976765463 C,0,2.1250348068,-1.1923041368,2.3984467621 H,0,1.8281607491,-2.048672745,1.8032631157 H,0,3.6962348548,-2.2604954038,3.397612323 H,0,4.381593086,-0.3144181466,4.7760221434 H,0,3.174267263,1.8387291647,4.543156055 H,0,1.3100321165,2.0485551654,2.9481771071 O,0,-0.7940150639,0.8940943847,1.7605198053 H,0,-0.9808594458,0.6179278647,2.6657708891 H,0,-0.0378216413,-0.8918761988,1.017788558 C,0,1.7640826901,0.1117818497,-0.8441089374 C,0,1.4778454717,-1.0267859972,-1.5999428904 C,0,2.4865049426,-1.7003684071,-2.2808243243 C,0,3.7969508187,-1.2340451933,-2.2234459682 C,0,4.0876786658,-0.0930195194,-1.4818267916 C,0,3.078570925,0.57494506,-0.7940262931 H,0,3.3067514174,1.4634481302,-0.2209300479 H,0,5.1042286931,0.2801559066,-1.4375901335 H,0,4.5837042149,-1.7521809904,-2.7589202691 H,0,2.2471996483,-2.5817670146,-2.8641399151 H,0,0.4560970402,-1.3862796482,-1.6647555389 O,0,0.978684345,2.1737150905,0.1023416268 H,0,0.2777574789,2.5484749415,0.652436132 H,0,-0.2654763078,0.7334935701,-0.6917747117 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.551 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5105 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4222 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0976 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.4368 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3974 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3913 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.392 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3914 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3912 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9647 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.3963 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3946 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3909 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0851 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3921 calculate D2E/DX2 analytically ! ! R25 R(19,26) 1.0837 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3916 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.392 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0838 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.0816 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.9666 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 113.2564 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.8847 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 105.1476 calculate D2E/DX2 analytically ! ! A4 A(17,1,28) 109.8631 calculate D2E/DX2 analytically ! ! A5 A(17,1,30) 108.3233 calculate D2E/DX2 analytically ! ! A6 A(28,1,30) 109.1721 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.73 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 103.7647 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 106.6878 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 112.4272 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.4834 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 109.4609 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.7401 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 119.6109 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.6483 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.5767 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 119.8215 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 119.6013 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.2866 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.6786 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.0348 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.5767 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 120.1988 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 120.2234 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.031 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.1627 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.8052 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.877 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.5405 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.5825 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.8572 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 119.4571 calculate D2E/DX2 analytically ! ! A33 A(1,17,22) 121.6273 calculate D2E/DX2 analytically ! ! A34 A(18,17,22) 118.9131 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.7447 calculate D2E/DX2 analytically ! ! A36 A(17,18,27) 119.7046 calculate D2E/DX2 analytically ! ! A37 A(19,18,27) 119.5485 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.015 calculate D2E/DX2 analytically ! ! A39 A(18,19,26) 119.8164 calculate D2E/DX2 analytically ! ! A40 A(20,19,26) 120.1652 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.5571 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 120.1933 calculate D2E/DX2 analytically ! ! A43 A(21,20,25) 120.248 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 120.355 calculate D2E/DX2 analytically ! ! A45 A(20,21,24) 120.003 calculate D2E/DX2 analytically ! ! A46 A(22,21,24) 119.642 calculate D2E/DX2 analytically ! ! A47 A(17,22,21) 120.4107 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 119.3851 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 120.2027 calculate D2E/DX2 analytically ! ! A50 A(1,28,29) 106.5333 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 58.7965 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) -177.5566 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) -61.9916 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -65.2461 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,14) 58.4009 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,16) 173.9658 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) 176.8854 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,14) -59.4676 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,16) 56.0973 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 80.7855 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,22) -98.6353 calculate D2E/DX2 analytically ! ! D12 D(28,1,17,18) -154.6163 calculate D2E/DX2 analytically ! ! D13 D(28,1,17,22) 25.963 calculate D2E/DX2 analytically ! ! D14 D(30,1,17,18) -35.4418 calculate D2E/DX2 analytically ! ! D15 D(30,1,17,22) 145.1375 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) -49.0703 calculate D2E/DX2 analytically ! ! D17 D(17,1,28,29) -175.028 calculate D2E/DX2 analytically ! ! D18 D(30,1,28,29) 66.3191 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 79.2045 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -101.0864 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -39.7837 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,8) 139.9253 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) -160.9812 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,8) 18.7278 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,15) -171.2459 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,15) -45.468 calculate D2E/DX2 analytically ! ! D27 D(16,2,14,15) 75.1683 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -179.7825 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 0.4847 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) 0.5057 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,13) -179.2271 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) 179.5659 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) -0.3877 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) -0.7161 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 179.3303 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 0.0102 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 179.9602 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 179.7436 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) -0.3064 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -0.3269 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) -179.943 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,7) 179.7232 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,11) 0.1071 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) 0.1192 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) -179.4962 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) 179.7353 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) 0.1199 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,3) 0.4091 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) -179.6373 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,3) -179.9741 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,9) -0.0205 calculate D2E/DX2 analytically ! ! D52 D(1,17,18,19) -178.6942 calculate D2E/DX2 analytically ! ! D53 D(1,17,18,27) 1.841 calculate D2E/DX2 analytically ! ! D54 D(22,17,18,19) 0.7423 calculate D2E/DX2 analytically ! ! D55 D(22,17,18,27) -178.7224 calculate D2E/DX2 analytically ! ! D56 D(1,17,22,21) 179.0992 calculate D2E/DX2 analytically ! ! D57 D(1,17,22,23) -1.34 calculate D2E/DX2 analytically ! ! D58 D(18,17,22,21) -0.3246 calculate D2E/DX2 analytically ! ! D59 D(18,17,22,23) 179.2362 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.5899 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,26) -179.9159 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,20) 178.8757 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,26) -0.4503 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) 0.0112 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,25) -179.5318 calculate D2E/DX2 analytically ! ! D66 D(26,19,20,21) 179.3348 calculate D2E/DX2 analytically ! ! D67 D(26,19,20,25) -0.2082 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,22) 0.4034 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,24) -179.5908 calculate D2E/DX2 analytically ! ! D70 D(25,20,21,22) 179.9462 calculate D2E/DX2 analytically ! ! D71 D(25,20,21,24) -0.0481 calculate D2E/DX2 analytically ! ! D72 D(20,21,22,17) -0.2451 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,23) -179.8022 calculate D2E/DX2 analytically ! ! D74 D(24,21,22,17) 179.7491 calculate D2E/DX2 analytically ! ! D75 D(24,21,22,23) 0.192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651365 0.803439 -0.092381 2 6 0 0.306714 0.120167 1.256718 3 6 0 1.444025 0.017829 2.251220 4 6 0 1.832885 1.105420 3.037762 5 6 0 2.884426 0.985666 3.940858 6 6 0 3.563437 -0.222472 4.071563 7 6 0 3.179582 -1.313264 3.297677 8 6 0 2.125035 -1.192304 2.398447 9 1 0 1.828161 -2.048673 1.803263 10 1 0 3.696235 -2.260495 3.397612 11 1 0 4.381593 -0.314418 4.776022 12 1 0 3.174267 1.838729 4.543156 13 1 0 1.310032 2.048555 2.948177 14 8 0 -0.794015 0.894094 1.760520 15 1 0 -0.980859 0.617928 2.665771 16 1 0 -0.037822 -0.891876 1.017789 17 6 0 1.764083 0.111782 -0.844109 18 6 0 1.477845 -1.026786 -1.599943 19 6 0 2.486505 -1.700368 -2.280824 20 6 0 3.796951 -1.234045 -2.223446 21 6 0 4.087679 -0.093020 -1.481827 22 6 0 3.078571 0.574945 -0.794026 23 1 0 3.306751 1.463448 -0.220930 24 1 0 5.104229 0.280156 -1.437590 25 1 0 4.583704 -1.752181 -2.758920 26 1 0 2.247200 -2.581767 -2.864140 27 1 0 0.456097 -1.386280 -1.664756 28 8 0 0.978684 2.173715 0.102342 29 1 0 0.277757 2.548475 0.652436 30 1 0 -0.265476 0.733494 -0.691775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551037 0.000000 3 C 2.595759 1.514261 0.000000 4 C 3.359313 2.544021 1.397396 0.000000 5 C 4.613761 3.820772 2.422053 1.391281 0.000000 6 C 5.183734 4.318218 2.804158 2.413888 1.392027 7 C 4.729144 3.804420 2.424672 2.780500 2.405385 8 C 3.515525 2.516429 1.396378 2.402834 2.774755 9 H 3.621168 2.705065 2.149105 3.387080 3.859044 10 H 5.553286 4.662599 3.402561 3.864059 3.389943 11 H 6.234225 5.401760 3.887714 3.396086 2.151564 12 H 5.378203 4.687963 3.400351 2.145521 1.083737 13 H 3.350993 2.754335 2.151175 1.082083 2.143331 14 O 2.351719 1.436796 2.453050 2.928585 4.277054 15 H 3.210292 1.972572 2.532200 2.879789 4.086749 16 H 2.140455 1.095456 2.131851 3.401328 4.539718 17 C 1.510505 2.556848 3.113250 4.007615 4.991468 18 C 2.511083 3.293564 3.990467 5.116704 6.060438 19 C 3.798167 4.536524 4.957660 6.048721 6.788406 20 C 4.311321 5.111476 5.208271 6.083664 6.615018 21 C 3.813456 4.673411 4.575678 5.191053 5.658347 22 C 2.536897 3.477869 3.500807 4.063956 4.756629 23 H 2.739200 3.603897 3.416298 3.594376 4.210358 24 H 4.680962 5.504639 5.203194 5.604599 5.861141 25 H 5.394897 6.158221 6.171874 7.023846 7.434405 26 H 4.657140 5.295980 5.793954 6.971331 7.709775 27 H 2.702843 3.290396 4.275791 5.497071 6.553306 28 O 1.422220 2.449733 3.079297 3.238457 4.447193 29 H 1.933775 2.502534 3.212548 3.192273 4.477813 30 H 1.097617 2.121367 3.477901 4.295451 5.607742 6 7 8 9 10 6 C 0.000000 7 C 1.391428 0.000000 8 C 2.410165 1.391156 0.000000 9 H 3.389894 2.144863 1.084318 0.000000 10 H 2.150671 1.083589 2.146633 2.465060 0.000000 11 H 1.083557 2.151285 3.393465 4.285435 2.481319 12 H 2.149978 3.389145 3.858475 4.942763 4.288165 13 H 3.390781 3.862537 3.386680 4.285623 4.946097 14 O 5.057177 4.798412 3.644292 3.941765 5.726592 15 H 4.830441 4.630128 3.604855 3.968031 5.540408 16 H 4.768932 3.965746 2.583490 2.331746 4.634637 17 C 5.245306 4.603127 3.513559 3.417638 5.230020 18 C 6.096113 5.192750 4.053809 3.570544 5.605252 19 C 6.610355 5.634703 4.720632 4.151446 5.832824 20 C 6.380043 5.556097 4.915174 4.555671 5.714896 21 C 5.579582 5.015704 4.485189 4.440925 5.353513 22 C 4.954284 4.507501 3.771510 3.897795 5.098143 23 H 4.618843 4.484071 3.912877 4.314925 5.207043 24 H 5.742599 5.354064 5.075324 5.163254 5.640615 25 H 7.073646 6.232702 5.740815 5.338019 6.240904 26 H 7.443301 6.359750 5.444295 4.716401 6.435251 27 H 6.626867 5.661134 4.396884 3.787938 6.073740 28 O 5.308237 5.216621 4.232765 4.630691 6.156794 29 H 5.492201 5.507351 4.522656 4.986173 6.507548 30 H 6.185777 5.654500 4.355767 4.283571 6.432901 11 12 13 14 15 11 H 0.000000 12 H 2.479497 0.000000 13 H 4.284758 2.462389 0.000000 14 O 6.110702 4.937881 2.677746 0.000000 15 H 5.837664 4.720170 2.715627 0.964706 0.000000 16 H 5.830009 5.495629 3.766862 2.076817 2.425835 17 C 6.214409 5.830402 4.282369 3.733627 4.484434 18 C 7.042169 6.987610 5.492839 4.488189 5.191014 19 C 7.437157 7.717832 6.540716 5.815970 6.470388 20 C 7.083790 7.457652 6.611045 6.440336 7.082494 21 C 6.268658 6.392683 5.650363 5.942907 6.587723 22 C 5.789151 5.485601 4.393557 4.650213 5.333950 23 H 5.411619 4.780680 3.791105 4.589836 5.237514 24 H 6.283685 6.474815 6.062847 6.737515 7.347106 25 H 7.673550 8.258418 7.598255 7.506529 8.124596 26 H 8.250369 8.675729 7.490073 6.535907 7.158095 27 H 7.618532 7.505151 5.814331 4.300628 4.983488 28 O 6.293956 4.965242 2.867793 2.743984 3.582102 29 H 6.483948 4.902164 2.566308 2.261310 3.060171 30 H 7.251908 6.360651 4.178620 2.513741 3.434857 16 17 18 19 20 16 H 0.000000 17 C 2.778642 0.000000 18 C 3.027865 1.396264 0.000000 19 C 4.231635 2.422795 1.390937 0.000000 20 C 5.032709 2.801138 2.410386 1.392127 0.000000 21 C 4.889376 2.418207 2.774365 2.405353 1.391568 22 C 3.891804 1.394599 2.403615 2.781755 2.414903 23 H 4.274125 2.143637 3.383466 3.863380 3.395119 24 H 5.817493 3.396637 3.858123 3.389100 2.149267 25 H 6.030104 3.884730 3.393492 2.151628 1.083595 26 H 4.811073 3.401343 2.146641 1.083692 2.151412 27 H 2.772081 2.151389 1.085084 2.144936 3.390666 28 O 3.356960 2.400872 3.659254 4.791819 4.996473 29 H 3.474059 3.222776 4.392711 5.615626 5.912942 30 H 2.369865 2.128107 2.638660 4.002769 4.766607 21 22 23 24 25 21 C 0.000000 22 C 1.391957 0.000000 23 H 2.149953 1.081639 0.000000 24 H 1.083785 2.145778 2.472118 0.000000 25 H 2.151703 3.397315 4.290953 2.479365 0.000000 26 H 3.389988 3.865408 4.947017 4.288154 2.481640 27 H 3.859322 3.388501 4.281566 4.943050 4.285816 28 O 4.160952 2.787304 2.455378 4.793441 6.049434 29 H 5.103731 3.719090 3.333895 5.727853 6.976688 30 H 4.500807 3.349365 3.676321 5.440173 5.828055 26 27 28 29 30 26 H 0.000000 27 H 2.464906 0.000000 28 O 5.746630 4.008652 0.000000 29 H 6.524139 4.569844 0.966616 0.000000 30 H 4.692938 2.441475 2.062230 2.322964 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.560061 1.690783 -0.135392 2 6 0 0.659226 1.409125 0.780973 3 6 0 1.462200 0.170187 0.444446 4 6 0 2.393358 0.158199 -0.597435 5 6 0 3.114846 -0.995211 -0.888577 6 6 0 2.916715 -2.154092 -0.143273 7 6 0 1.996592 -2.150478 0.900486 8 6 0 1.279480 -0.994701 1.192456 9 1 0 0.568576 -0.998300 2.011203 10 1 0 1.840760 -3.044887 1.492022 11 1 0 3.480066 -3.051324 -0.370659 12 1 0 3.832897 -0.988425 -1.700269 13 1 0 2.559221 1.054055 -1.181247 14 8 0 1.441163 2.610967 0.688592 15 1 0 2.289861 2.464972 1.123398 16 1 0 0.269739 1.304506 1.799491 17 6 0 -1.568180 0.566004 -0.149232 18 6 0 -2.492536 0.459561 0.891820 19 6 0 -3.415090 -0.581021 0.919970 20 6 0 -3.432064 -1.524504 -0.103538 21 6 0 -2.521603 -1.417965 -1.150520 22 6 0 -1.593382 -0.380923 -1.172756 23 1 0 -0.888913 -0.298627 -1.989392 24 1 0 -2.532768 -2.144674 -1.954485 25 1 0 -4.154480 -2.332009 -0.088418 26 1 0 -4.126680 -0.648364 1.734520 27 1 0 -2.498002 1.201126 1.683942 28 8 0 -0.140336 1.979879 -1.463160 29 1 0 0.557039 2.645471 -1.392430 30 1 0 -1.040949 2.579936 0.292296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7644176 0.4270786 0.3386054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.2576396655 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632538/Gau-23196.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 14440908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1229 337. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 523. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1795 720. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -692.575300008 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 516 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 516 NOA= 57 NOB= 57 NVA= 459 NVB= 459 **** Warning!!: The largest alpha MO coefficient is 0.18233013D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.81D-14 1.08D-09 XBig12= 2.00D+02 4.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.81D-14 1.08D-09 XBig12= 4.42D+01 8.07D-01. 90 vectors produced by pass 2 Test12= 2.81D-14 1.08D-09 XBig12= 4.85D-01 5.41D-02. 90 vectors produced by pass 3 Test12= 2.81D-14 1.08D-09 XBig12= 2.12D-03 3.05D-03. 90 vectors produced by pass 4 Test12= 2.81D-14 1.08D-09 XBig12= 5.11D-06 1.23D-04. 87 vectors produced by pass 5 Test12= 2.81D-14 1.08D-09 XBig12= 7.45D-09 6.60D-06. 27 vectors produced by pass 6 Test12= 2.81D-14 1.08D-09 XBig12= 8.99D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.08D-09 XBig12= 9.61D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 567 with 93 vectors. Isotropic polarizability for W= 0.000000 207.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14184 -19.13071 -10.23845 -10.23534 -10.18731 Alpha occ. eigenvalues -- -10.18544 -10.17939 -10.17895 -10.17865 -10.17828 Alpha occ. eigenvalues -- -10.17799 -10.17770 -10.17703 -10.17586 -10.17527 Alpha occ. eigenvalues -- -10.17324 -1.05136 -1.02522 -0.86851 -0.86382 Alpha occ. eigenvalues -- -0.79317 -0.76481 -0.75457 -0.75193 -0.71625 Alpha occ. eigenvalues -- -0.64957 -0.61611 -0.61508 -0.60431 -0.57962 Alpha occ. eigenvalues -- -0.54655 -0.52107 -0.51063 -0.50753 -0.48227 Alpha occ. eigenvalues -- -0.46640 -0.45776 -0.45389 -0.44391 -0.43331 Alpha occ. eigenvalues -- -0.42843 -0.42375 -0.41933 -0.38963 -0.37600 Alpha occ. eigenvalues -- -0.37223 -0.36687 -0.35455 -0.34955 -0.34913 Alpha occ. eigenvalues -- -0.33847 -0.30472 -0.29334 -0.26340 -0.26123 Alpha occ. eigenvalues -- -0.25650 -0.25239 Alpha virt. eigenvalues -- -0.02563 -0.02342 -0.01814 -0.01681 -0.00471 Alpha virt. eigenvalues -- 0.00792 0.01218 0.01875 0.02715 0.03294 Alpha virt. eigenvalues -- 0.03571 0.04002 0.05005 0.05192 0.05984 Alpha virt. eigenvalues -- 0.06209 0.06581 0.07087 0.07555 0.08448 Alpha virt. eigenvalues -- 0.09099 0.09303 0.09562 0.10834 0.11338 Alpha virt. eigenvalues -- 0.11539 0.11804 0.12199 0.12228 0.12630 Alpha virt. eigenvalues -- 0.13022 0.14276 0.14657 0.14871 0.15000 Alpha virt. eigenvalues -- 0.15315 0.15754 0.15885 0.16344 0.16603 Alpha virt. eigenvalues -- 0.16805 0.17262 0.17450 0.18291 0.18477 Alpha virt. eigenvalues -- 0.19016 0.19309 0.19474 0.19982 0.20384 Alpha virt. eigenvalues -- 0.20413 0.20573 0.20945 0.21134 0.21632 Alpha virt. eigenvalues -- 0.21716 0.21995 0.22281 0.22855 0.23266 Alpha virt. eigenvalues -- 0.23616 0.23925 0.24178 0.24510 0.25014 Alpha virt. eigenvalues -- 0.25151 0.25780 0.26135 0.26338 0.26745 Alpha virt. eigenvalues -- 0.26841 0.27383 0.27536 0.27734 0.28330 Alpha virt. eigenvalues -- 0.28730 0.29219 0.30154 0.30461 0.31860 Alpha virt. eigenvalues -- 0.32335 0.32852 0.33091 0.33320 0.33846 Alpha virt. eigenvalues -- 0.34248 0.34548 0.35042 0.35606 0.36616 Alpha virt. eigenvalues -- 0.37154 0.38604 0.39009 0.40256 0.41396 Alpha virt. eigenvalues -- 0.43022 0.43682 0.45151 0.46769 0.49161 Alpha virt. eigenvalues -- 0.49812 0.50275 0.50710 0.50955 0.51794 Alpha virt. eigenvalues -- 0.52026 0.52369 0.52899 0.53351 0.53621 Alpha virt. eigenvalues -- 0.54097 0.55031 0.55349 0.55771 0.56255 Alpha virt. eigenvalues -- 0.57581 0.58060 0.58450 0.58669 0.59615 Alpha virt. eigenvalues -- 0.60307 0.60425 0.60861 0.62257 0.63057 Alpha virt. eigenvalues -- 0.63382 0.63983 0.64640 0.64745 0.65016 Alpha virt. eigenvalues -- 0.65439 0.65603 0.66325 0.66733 0.67102 Alpha virt. eigenvalues -- 0.67612 0.68657 0.69180 0.69709 0.70301 Alpha virt. eigenvalues -- 0.70646 0.71589 0.72127 0.73035 0.73174 Alpha virt. eigenvalues -- 0.73624 0.74737 0.75611 0.76817 0.77330 Alpha virt. eigenvalues -- 0.77682 0.78008 0.78974 0.79366 0.79607 Alpha virt. eigenvalues -- 0.80369 0.80774 0.81325 0.81588 0.81880 Alpha virt. eigenvalues -- 0.82601 0.83246 0.83552 0.84330 0.84404 Alpha virt. eigenvalues -- 0.85309 0.85783 0.86656 0.87194 0.87573 Alpha virt. eigenvalues -- 0.88754 0.91249 0.93517 0.94438 0.96483 Alpha virt. eigenvalues -- 0.98176 0.98810 1.00175 1.00965 1.01345 Alpha virt. eigenvalues -- 1.03624 1.04328 1.07342 1.07834 1.10313 Alpha virt. eigenvalues -- 1.12003 1.12343 1.13504 1.14128 1.15609 Alpha virt. eigenvalues -- 1.16239 1.17105 1.18090 1.20076 1.20295 Alpha virt. eigenvalues -- 1.21064 1.21491 1.22714 1.23365 1.24106 Alpha virt. eigenvalues -- 1.24863 1.25836 1.27377 1.28745 1.29224 Alpha virt. eigenvalues -- 1.30014 1.30358 1.31946 1.32591 1.33660 Alpha virt. eigenvalues -- 1.34097 1.34715 1.34941 1.36123 1.36604 Alpha virt. eigenvalues -- 1.36988 1.37635 1.38233 1.39241 1.40293 Alpha virt. eigenvalues -- 1.40774 1.41888 1.44287 1.46017 1.47379 Alpha virt. eigenvalues -- 1.49099 1.49808 1.50236 1.51726 1.52779 Alpha virt. eigenvalues -- 1.53194 1.53882 1.54904 1.56282 1.57222 Alpha virt. eigenvalues -- 1.57520 1.58048 1.58731 1.59880 1.62378 Alpha virt. eigenvalues -- 1.63425 1.64338 1.66153 1.67277 1.68259 Alpha virt. eigenvalues -- 1.69201 1.69770 1.71571 1.72245 1.76198 Alpha virt. eigenvalues -- 1.78157 1.79310 1.79817 1.81872 1.84074 Alpha virt. eigenvalues -- 1.85366 1.87483 1.91780 1.93698 1.94040 Alpha virt. eigenvalues -- 1.96065 1.97519 1.99698 2.00972 2.02038 Alpha virt. eigenvalues -- 2.07023 2.09379 2.11210 2.14033 2.17193 Alpha virt. eigenvalues -- 2.18042 2.19990 2.20626 2.23453 2.24823 Alpha virt. eigenvalues -- 2.26779 2.29842 2.33847 2.34457 2.35594 Alpha virt. eigenvalues -- 2.35689 2.36735 2.40065 2.41446 2.44736 Alpha virt. eigenvalues -- 2.46884 2.51002 2.54557 2.57947 2.61065 Alpha virt. eigenvalues -- 2.62465 2.66390 2.66849 2.67172 2.67566 Alpha virt. eigenvalues -- 2.68541 2.69685 2.71393 2.72297 2.74599 Alpha virt. eigenvalues -- 2.75273 2.76471 2.77221 2.77804 2.78957 Alpha virt. eigenvalues -- 2.79581 2.81901 2.84272 2.84599 2.84816 Alpha virt. eigenvalues -- 2.85344 2.86317 2.90160 2.91931 2.92472 Alpha virt. eigenvalues -- 2.93400 2.94728 2.97975 2.98221 2.98631 Alpha virt. eigenvalues -- 2.99763 3.01919 3.04148 3.06444 3.07603 Alpha virt. eigenvalues -- 3.11003 3.11616 3.12432 3.13320 3.14642 Alpha virt. eigenvalues -- 3.15015 3.16775 3.18057 3.20945 3.21333 Alpha virt. eigenvalues -- 3.23432 3.24128 3.25118 3.26857 3.27361 Alpha virt. eigenvalues -- 3.29411 3.30231 3.30590 3.31112 3.32519 Alpha virt. eigenvalues -- 3.33134 3.34069 3.34740 3.36906 3.38409 Alpha virt. eigenvalues -- 3.38961 3.40577 3.41443 3.44235 3.44659 Alpha virt. eigenvalues -- 3.46836 3.48062 3.48768 3.50224 3.51046 Alpha virt. eigenvalues -- 3.52790 3.53318 3.56170 3.56802 3.57488 Alpha virt. eigenvalues -- 3.58205 3.58378 3.58981 3.59380 3.60097 Alpha virt. eigenvalues -- 3.62090 3.63059 3.63789 3.64624 3.65958 Alpha virt. eigenvalues -- 3.67217 3.69223 3.70281 3.70956 3.73066 Alpha virt. eigenvalues -- 3.74536 3.75061 3.75487 3.75635 3.77106 Alpha virt. eigenvalues -- 3.77928 3.78974 3.79213 3.80684 3.80851 Alpha virt. eigenvalues -- 3.83722 3.85193 3.87191 3.89351 3.90223 Alpha virt. eigenvalues -- 3.91502 3.92632 3.93197 3.94142 3.94630 Alpha virt. eigenvalues -- 3.94988 3.95223 3.97777 3.98389 3.99556 Alpha virt. eigenvalues -- 4.02095 4.03345 4.09610 4.12413 4.15240 Alpha virt. eigenvalues -- 4.17141 4.20108 4.24887 4.29809 4.39815 Alpha virt. eigenvalues -- 4.53915 4.54202 4.57332 4.58881 4.65297 Alpha virt. eigenvalues -- 4.68757 4.83346 4.83519 4.88953 4.89912 Alpha virt. eigenvalues -- 5.12973 5.19416 5.29725 5.30108 5.47097 Alpha virt. eigenvalues -- 5.51937 5.81435 5.85608 6.88358 6.92525 Alpha virt. eigenvalues -- 7.03208 7.03636 7.05912 7.10881 7.17897 Alpha virt. eigenvalues -- 7.26325 7.35527 7.39492 23.69770 23.70167 Alpha virt. eigenvalues -- 23.89046 23.96955 24.00595 24.00996 24.04914 Alpha virt. eigenvalues -- 24.06384 24.10529 24.11405 24.11759 24.12590 Alpha virt. eigenvalues -- 24.16063 24.20616 49.98606 50.04257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.260728 -1.090355 -0.035868 -0.212913 -0.133668 -0.059395 2 C -1.090355 11.392367 -3.343656 -0.265434 -1.476373 -0.065350 3 C -0.035868 -3.343656 10.529849 -0.300079 0.777005 -0.887178 4 C -0.212913 -0.265434 -0.300079 10.891190 -1.471443 0.192414 5 C -0.133668 -1.476373 0.777005 -1.471443 7.551804 0.368621 6 C -0.059395 -0.065350 -0.887178 0.192414 0.368621 5.691010 7 C 0.066245 0.068413 -0.022714 -0.890750 0.579269 0.153261 8 C 0.247511 1.164666 -2.253262 -2.132206 -0.598647 0.300799 9 H 0.009650 -0.052942 -0.076249 0.004138 -0.004347 0.029246 10 H -0.000398 0.002286 0.009550 -0.020393 0.029272 -0.075596 11 H -0.000246 0.001494 -0.007804 0.031757 -0.090786 0.456073 12 H 0.001572 0.001142 0.029240 -0.067778 0.437612 -0.080078 13 H -0.005589 -0.033619 -0.049856 0.456394 -0.073706 0.028035 14 O -0.097255 0.071684 -0.014024 0.052418 0.115796 0.015505 15 H -0.018013 -0.007377 0.093475 -0.104470 0.009396 0.000309 16 H -0.068135 0.337904 -0.059932 0.013749 0.015274 0.002309 17 C -2.692243 -0.636273 1.004925 0.215954 0.071691 0.016588 18 C 1.744115 0.317177 -0.612150 -0.185203 -0.146241 0.006472 19 C -0.414682 0.153027 -0.076458 -0.018164 0.004547 0.003609 20 C 0.150297 -0.061394 0.008309 0.003379 0.002705 -0.001682 21 C -0.695814 0.077249 -0.082503 -0.027260 0.034374 0.027377 22 C -0.315287 -0.536583 0.497674 0.343415 0.236843 -0.023328 23 H -0.009574 0.003221 0.003063 0.000291 -0.003126 -0.000586 24 H 0.000554 0.001218 -0.000555 0.000767 -0.000203 0.000180 25 H 0.000292 -0.000297 0.000604 0.000075 0.000022 -0.000033 26 H 0.001204 0.000877 -0.000719 -0.000084 -0.000002 0.000014 27 H 0.000174 -0.001268 0.007670 0.002230 0.000185 -0.000032 28 O -0.029092 -0.014968 0.029363 -0.017275 0.044205 -0.006013 29 H 0.156919 -0.086696 -0.005822 0.028231 0.012409 0.000738 30 H 0.408037 0.047214 -0.015862 -0.024049 0.005160 -0.000564 7 8 9 10 11 12 1 C 0.066245 0.247511 0.009650 -0.000398 -0.000246 0.001572 2 C 0.068413 1.164666 -0.052942 0.002286 0.001494 0.001142 3 C -0.022714 -2.253262 -0.076249 0.009550 -0.007804 0.029240 4 C -0.890750 -2.132206 0.004138 -0.020393 0.031757 -0.067778 5 C 0.579269 -0.598647 -0.004347 0.029272 -0.090786 0.437612 6 C 0.153261 0.300799 0.029246 -0.075596 0.456073 -0.080078 7 C 6.286282 -0.236332 -0.059855 0.439946 -0.086350 0.021517 8 C -0.236332 9.634280 0.484057 -0.043505 0.037064 -0.002209 9 H -0.059855 0.484057 0.565241 -0.005477 -0.000417 0.000095 10 H 0.439946 -0.043505 -0.005477 0.570373 -0.005174 -0.000385 11 H -0.086350 0.037064 -0.000417 -0.005174 0.571165 -0.005239 12 H 0.021517 -0.002209 0.000095 -0.000385 -0.005239 0.571986 13 H -0.009611 0.024261 -0.000387 0.000088 -0.000400 -0.005749 14 O -0.019329 -0.033324 0.000628 0.000031 -0.000012 0.000067 15 H -0.004324 0.048177 0.000289 0.000002 -0.000001 0.000036 16 H 0.025302 0.016282 0.007188 -0.000031 -0.000004 0.000025 17 C -0.117291 -0.442250 0.003214 0.000573 0.000124 -0.000938 18 C 0.010055 0.416532 0.003585 -0.000119 -0.000111 -0.000174 19 C 0.017920 0.037783 -0.000256 -0.000067 0.000020 -0.000008 20 C -0.002718 0.000262 -0.000798 0.000171 -0.000033 0.000014 21 C 0.024601 0.056578 -0.003015 -0.000167 0.000148 0.000159 22 C -0.040522 -0.457529 -0.002658 -0.000291 -0.000254 0.000143 23 H 0.002232 -0.003981 -0.000045 -0.000002 0.000003 0.000005 24 H -0.000440 -0.000792 -0.000002 0.000002 -0.000000 0.000000 25 H 0.000161 -0.000774 0.000004 -0.000000 0.000000 0.000000 26 H 0.000381 -0.000277 0.000003 0.000000 0.000000 -0.000000 27 H -0.001153 -0.007519 -0.000128 0.000000 0.000000 -0.000000 28 O 0.013580 -0.009677 -0.000368 -0.000003 0.000007 -0.000182 29 H 0.000050 -0.011317 0.000021 -0.000000 0.000000 -0.000002 30 H 0.003192 0.025749 -0.000243 -0.000001 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.005589 -0.097255 -0.018013 -0.068135 -2.692243 1.744115 2 C -0.033619 0.071684 -0.007377 0.337904 -0.636273 0.317177 3 C -0.049856 -0.014024 0.093475 -0.059932 1.004925 -0.612150 4 C 0.456394 0.052418 -0.104470 0.013749 0.215954 -0.185203 5 C -0.073706 0.115796 0.009396 0.015274 0.071691 -0.146241 6 C 0.028035 0.015505 0.000309 0.002309 0.016588 0.006472 7 C -0.009611 -0.019329 -0.004324 0.025302 -0.117291 0.010055 8 C 0.024261 -0.033324 0.048177 0.016282 -0.442250 0.416532 9 H -0.000387 0.000628 0.000289 0.007188 0.003214 0.003585 10 H 0.000088 0.000031 0.000002 -0.000031 0.000573 -0.000119 11 H -0.000400 -0.000012 -0.000001 -0.000004 0.000124 -0.000111 12 H -0.005749 0.000067 0.000036 0.000025 -0.000938 -0.000174 13 H 0.557502 0.006416 -0.000965 -0.000002 0.004619 0.001910 14 O 0.006416 8.133400 0.242167 -0.037360 -0.040157 -0.004445 15 H -0.000965 0.242167 0.440270 -0.003692 0.016365 -0.005628 16 H -0.000002 -0.037360 -0.003692 0.610959 0.035471 -0.051723 17 C 0.004619 -0.040157 0.016365 0.035471 10.115737 -2.922145 18 C 0.001910 -0.004445 -0.005628 -0.051723 -2.922145 9.450423 19 C -0.000062 -0.001487 0.000532 -0.004427 0.724960 -0.587810 20 C 0.000054 0.000372 -0.000071 0.001807 -0.847516 0.553078 21 C -0.002058 0.004671 -0.000228 -0.003750 1.043871 -0.606212 22 C -0.004935 0.046815 0.001237 0.047705 -0.488114 -1.224171 23 H -0.000129 -0.000379 0.000008 -0.000113 -0.102546 0.006702 24 H 0.000000 -0.000001 0.000000 -0.000000 0.037986 -0.009646 25 H 0.000000 0.000000 -0.000000 0.000001 -0.005097 0.031006 26 H -0.000000 -0.000002 0.000000 -0.000010 0.018113 -0.062879 27 H -0.000000 -0.000527 0.000033 0.001325 -0.088209 0.454060 28 O 0.000323 -0.008029 -0.001911 0.007178 0.225408 0.054388 29 H 0.000213 0.023498 -0.000087 0.000618 -0.080493 -0.013245 30 H -0.000148 -0.005063 -0.000198 -0.007424 -0.079186 -0.038035 19 20 21 22 23 24 1 C -0.414682 0.150297 -0.695814 -0.315287 -0.009574 0.000554 2 C 0.153027 -0.061394 0.077249 -0.536583 0.003221 0.001218 3 C -0.076458 0.008309 -0.082503 0.497674 0.003063 -0.000555 4 C -0.018164 0.003379 -0.027260 0.343415 0.000291 0.000767 5 C 0.004547 0.002705 0.034374 0.236843 -0.003126 -0.000203 6 C 0.003609 -0.001682 0.027377 -0.023328 -0.000586 0.000180 7 C 0.017920 -0.002718 0.024601 -0.040522 0.002232 -0.000440 8 C 0.037783 0.000262 0.056578 -0.457529 -0.003981 -0.000792 9 H -0.000256 -0.000798 -0.003015 -0.002658 -0.000045 -0.000002 10 H -0.000067 0.000171 -0.000167 -0.000291 -0.000002 0.000002 11 H 0.000020 -0.000033 0.000148 -0.000254 0.000003 -0.000000 12 H -0.000008 0.000014 0.000159 0.000143 0.000005 0.000000 13 H -0.000062 0.000054 -0.002058 -0.004935 -0.000129 0.000000 14 O -0.001487 0.000372 0.004671 0.046815 -0.000379 -0.000001 15 H 0.000532 -0.000071 -0.000228 0.001237 0.000008 0.000000 16 H -0.004427 0.001807 -0.003750 0.047705 -0.000113 -0.000000 17 C 0.724960 -0.847516 1.043871 -0.488114 -0.102546 0.037986 18 C -0.587810 0.553078 -0.606212 -1.224171 0.006702 -0.009646 19 C 5.933347 0.056767 0.547903 -0.580884 -0.012347 0.028708 20 C 0.056767 5.458339 0.056897 0.373819 0.034675 -0.088164 21 C 0.547903 0.056897 6.510729 -1.092404 -0.079233 0.462471 22 C -0.580884 0.373819 -1.092404 9.147479 0.507910 -0.092047 23 H -0.012347 0.034675 -0.079233 0.507910 0.544704 -0.005299 24 H 0.028708 -0.088164 0.462471 -0.092047 -0.005299 0.573051 25 H -0.085808 0.453007 -0.078292 0.025790 -0.000381 -0.005368 26 H 0.448147 -0.077038 0.027720 -0.014731 0.000091 -0.000395 27 H -0.076857 0.027015 -0.009449 0.028292 -0.000380 0.000099 28 O -0.006726 0.000700 0.066797 -0.160816 -0.000555 0.000055 29 H 0.001804 -0.000418 -0.013511 0.016300 -0.000727 -0.000004 30 H 0.013308 -0.001536 -0.000097 -0.001351 -0.000404 0.000025 25 26 27 28 29 30 1 C 0.000292 0.001204 0.000174 -0.029092 0.156919 0.408037 2 C -0.000297 0.000877 -0.001268 -0.014968 -0.086696 0.047214 3 C 0.000604 -0.000719 0.007670 0.029363 -0.005822 -0.015862 4 C 0.000075 -0.000084 0.002230 -0.017275 0.028231 -0.024049 5 C 0.000022 -0.000002 0.000185 0.044205 0.012409 0.005160 6 C -0.000033 0.000014 -0.000032 -0.006013 0.000738 -0.000564 7 C 0.000161 0.000381 -0.001153 0.013580 0.000050 0.003192 8 C -0.000774 -0.000277 -0.007519 -0.009677 -0.011317 0.025749 9 H 0.000004 0.000003 -0.000128 -0.000368 0.000021 -0.000243 10 H -0.000000 0.000000 0.000000 -0.000003 -0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000182 -0.000002 -0.000002 13 H 0.000000 -0.000000 -0.000000 0.000323 0.000213 -0.000148 14 O 0.000000 -0.000002 -0.000527 -0.008029 0.023498 -0.005063 15 H -0.000000 0.000000 0.000033 -0.001911 -0.000087 -0.000198 16 H 0.000001 -0.000010 0.001325 0.007178 0.000618 -0.007424 17 C -0.005097 0.018113 -0.088209 0.225408 -0.080493 -0.079186 18 C 0.031006 -0.062879 0.454060 0.054388 -0.013245 -0.038035 19 C -0.085808 0.448147 -0.076857 -0.006726 0.001804 0.013308 20 C 0.453007 -0.077038 0.027015 0.000700 -0.000418 -0.001536 21 C -0.078292 0.027720 -0.009449 0.066797 -0.013511 -0.000097 22 C 0.025790 -0.014731 0.028292 -0.160816 0.016300 -0.001351 23 H -0.000381 0.000091 -0.000380 -0.000555 -0.000727 -0.000404 24 H -0.005368 -0.000395 0.000099 0.000055 -0.000004 0.000025 25 H 0.573487 -0.005277 -0.000403 0.000001 0.000000 0.000001 26 H -0.005277 0.572477 -0.005612 0.000019 -0.000001 -0.000038 27 H -0.000403 -0.005612 0.563473 0.000417 -0.000118 0.004303 28 O 0.000001 0.000019 0.000417 8.061081 0.242669 -0.047427 29 H 0.000000 -0.000001 -0.000118 0.242669 0.464557 -0.005437 30 H 0.000001 -0.000038 0.004303 -0.047427 -0.005437 0.602610 Mulliken charges: 1 1 C -0.168769 2 C 0.032645 3 C 0.853962 4 C -0.498901 5 C -0.297651 6 C -0.092725 7 C -0.221018 8 C -0.260403 9 H 0.099826 10 H 0.099314 11 H 0.098975 12 H 0.099129 13 H 0.107402 14 O -0.452074 15 H 0.294667 16 H 0.113504 17 C 1.006859 18 C -0.579567 19 C -0.106339 20 C -0.100298 21 C -0.247555 22 C -0.237519 23 H 0.116900 24 H 0.097797 25 H 0.097279 26 H 0.098019 27 H 0.102379 28 O -0.443148 29 H 0.269848 30 H 0.117461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051308 2 C 0.146150 3 C 0.853962 4 C -0.391499 5 C -0.198522 6 C 0.006251 7 C -0.121704 8 C -0.160577 14 O -0.157407 17 C 1.006859 18 C -0.477189 19 C -0.008320 20 C -0.003019 21 C -0.149757 22 C -0.120619 28 O -0.173300 APT charges: 1 1 C 0.579292 2 C 0.594803 3 C -0.064881 4 C -0.060647 5 C -0.025328 6 C -0.039903 7 C -0.027834 8 C -0.061875 9 H 0.043625 10 H 0.036902 11 H 0.038578 12 H 0.033679 13 H 0.060035 14 O -0.824886 15 H 0.306053 16 H -0.061916 17 C 0.012306 18 C -0.062048 19 C -0.026497 20 C -0.048727 21 C -0.014974 22 C -0.087956 23 H 0.075642 24 H 0.033886 25 H 0.036943 26 H 0.034255 27 H 0.039953 28 O -0.765677 29 H 0.347474 30 H -0.100274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.479019 2 C 0.532887 3 C -0.064881 4 C -0.000612 5 C 0.008351 6 C -0.001325 7 C 0.009068 8 C -0.018251 14 O -0.518833 17 C 0.012306 18 C -0.022096 19 C 0.007758 20 C -0.011784 21 C 0.018912 22 C -0.012314 28 O -0.418203 Electronic spatial extent (au): = 3496.4765 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4621 Y= -0.9429 Z= 2.1427 Tot= 2.7600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6175 YY= -91.7411 ZZ= -92.3622 XY= 3.6410 XZ= -5.7322 YZ= 3.4098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2894 YY= -0.8341 ZZ= -1.4553 XY= 3.6410 XZ= -5.7322 YZ= 3.4098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2699 YYY= 0.2267 ZZZ= 5.8353 XYY= 11.3019 XXY= -4.1184 XXZ= 2.6366 XZZ= 5.9660 YZZ= 3.3959 YYZ= -0.8035 XYZ= -4.8243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2832.5194 YYYY= -1347.4087 ZZZZ= -592.1317 XXXY= 92.3310 XXXZ= -101.3742 YYYX= -0.0622 YYYZ= -26.4018 ZZZX= -18.8879 ZZZY= 16.0541 XXYY= -617.5230 XXZZ= -546.8713 YYZZ= -313.1165 XXYZ= 35.9716 YYXZ= 3.0980 ZZXY= 27.3550 N-N= 1.058257639665D+03 E-N=-3.730086647571D+03 KE= 6.896890972366D+02 Exact polarizability: 212.068 7.817 221.898 -32.688 6.015 189.429 Approx polarizability: 249.148 12.376 285.514 -50.581 8.048 258.242 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -6.8928 -2.9596 -0.0003 -0.0001 0.0003 9.5784 Low frequencies --- 30.0195 34.5284 41.8191 Diagonal vibrational polarizability: 44.0734768 69.7351717 51.7708791 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 -- 29.9913 34.4237 41.7425 Red. masses -- 4.1166 3.8256 4.7645 Frc consts -- 0.0022 0.0027 0.0049 IR Inten -- 0.1075 0.5323 0.1523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.00 0.02 0.06 -0.00 -0.05 -0.00 2 6 0.01 0.04 -0.01 0.01 -0.00 0.03 -0.01 -0.07 0.00 3 6 -0.03 0.01 0.02 -0.01 -0.01 0.00 0.03 -0.04 -0.00 4 6 -0.12 -0.08 -0.07 -0.12 -0.05 -0.10 -0.04 -0.03 -0.07 5 6 -0.15 -0.10 -0.04 -0.14 -0.05 -0.13 0.04 0.02 -0.04 6 6 -0.09 -0.04 0.07 -0.05 -0.02 -0.05 0.20 0.05 0.05 7 6 0.00 0.04 0.15 0.08 0.02 0.06 0.27 0.04 0.12 8 6 0.03 0.07 0.12 0.10 0.03 0.08 0.19 -0.01 0.09 9 1 0.10 0.14 0.18 0.19 0.06 0.16 0.25 -0.02 0.14 10 1 0.05 0.09 0.23 0.15 0.05 0.12 0.40 0.06 0.19 11 1 -0.12 -0.06 0.09 -0.06 -0.03 -0.07 0.27 0.09 0.07 12 1 -0.22 -0.17 -0.10 -0.24 -0.09 -0.21 -0.02 0.02 -0.10 13 1 -0.17 -0.12 -0.15 -0.20 -0.08 -0.17 -0.16 -0.05 -0.14 14 8 0.03 0.02 -0.05 0.03 -0.01 0.03 -0.03 -0.05 0.05 15 1 0.04 0.00 -0.08 0.04 -0.03 -0.01 -0.02 -0.07 0.02 16 1 0.02 0.07 0.00 0.03 -0.01 0.03 -0.02 -0.10 -0.00 17 6 0.02 0.01 -0.01 0.01 0.01 0.02 -0.04 -0.02 -0.01 18 6 0.12 -0.12 0.06 -0.12 0.08 -0.08 -0.03 -0.00 0.01 19 6 0.15 -0.15 0.03 -0.11 0.07 -0.12 -0.10 0.06 -0.02 20 6 0.09 -0.05 -0.06 0.04 -0.01 -0.04 -0.18 0.10 -0.06 21 6 -0.00 0.08 -0.13 0.17 -0.09 0.06 -0.19 0.08 -0.07 22 6 -0.04 0.12 -0.11 0.15 -0.07 0.10 -0.12 0.02 -0.04 23 1 -0.11 0.22 -0.16 0.25 -0.13 0.18 -0.13 0.01 -0.06 24 1 -0.05 0.16 -0.20 0.28 -0.15 0.12 -0.25 0.12 -0.10 25 1 0.12 -0.08 -0.07 0.05 -0.02 -0.07 -0.24 0.15 -0.08 26 1 0.23 -0.26 0.09 -0.21 0.12 -0.20 -0.09 0.07 -0.01 27 1 0.16 -0.20 0.13 -0.23 0.14 -0.15 0.03 -0.03 0.03 28 8 -0.02 0.09 0.02 -0.03 0.08 0.06 0.00 -0.06 -0.00 29 1 -0.02 0.08 0.04 -0.02 0.07 0.08 -0.02 -0.04 -0.01 30 1 -0.02 0.02 0.04 -0.01 -0.00 0.10 0.02 -0.04 -0.00 4 5 6 A A A Frequencies -- 92.4061 110.1272 200.6466 Red. masses -- 5.6235 4.9999 4.5518 Frc consts -- 0.0283 0.0357 0.1080 IR Inten -- 3.0570 2.1316 0.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.13 -0.05 0.09 -0.06 0.00 -0.02 -0.03 2 6 -0.08 -0.01 0.06 -0.10 -0.09 -0.06 0.02 -0.02 -0.05 3 6 -0.03 0.03 0.07 -0.12 -0.10 -0.10 0.14 0.05 -0.06 4 6 -0.11 0.05 0.00 -0.08 -0.07 -0.06 0.16 -0.05 -0.04 5 6 -0.15 0.06 -0.09 0.06 -0.01 0.04 0.06 -0.14 -0.00 6 6 -0.10 0.04 -0.11 0.15 0.01 0.10 -0.06 -0.11 0.01 7 6 -0.00 0.02 -0.02 0.07 -0.04 0.03 -0.03 0.01 0.02 8 6 0.03 0.02 0.07 -0.07 -0.10 -0.07 0.09 0.09 -0.01 9 1 0.09 0.00 0.12 -0.11 -0.13 -0.11 0.09 0.17 -0.01 10 1 0.05 0.01 -0.03 0.12 -0.03 0.06 -0.12 0.04 0.06 11 1 -0.14 0.03 -0.19 0.28 0.07 0.20 -0.16 -0.18 0.01 12 1 -0.22 0.07 -0.16 0.11 0.03 0.09 0.07 -0.22 0.00 13 1 -0.15 0.07 0.01 -0.12 -0.08 -0.08 0.24 -0.08 -0.08 14 8 -0.10 0.02 0.26 -0.00 -0.14 0.11 -0.14 0.10 0.19 15 1 -0.15 -0.01 0.34 -0.02 -0.26 0.10 -0.20 0.19 0.33 16 1 -0.24 -0.08 -0.01 -0.16 -0.16 -0.09 -0.05 -0.18 -0.09 17 6 0.03 0.01 -0.10 -0.08 0.13 -0.10 0.04 -0.07 -0.07 18 6 0.08 0.05 -0.05 -0.03 0.12 -0.06 0.06 -0.01 -0.05 19 6 0.10 0.04 0.05 0.08 0.02 0.06 0.02 0.04 0.02 20 6 0.06 -0.01 0.09 0.15 -0.06 0.13 -0.06 0.01 0.04 21 6 -0.01 -0.04 0.03 0.07 -0.01 0.06 -0.07 -0.06 0.02 22 6 -0.02 -0.03 -0.06 -0.05 0.09 -0.05 -0.01 -0.10 -0.04 23 1 -0.06 -0.06 -0.10 -0.08 0.10 -0.08 -0.04 -0.17 -0.07 24 1 -0.05 -0.07 0.07 0.11 -0.07 0.11 -0.13 -0.09 0.04 25 1 0.07 -0.02 0.17 0.26 -0.15 0.23 -0.10 0.05 0.07 26 1 0.15 0.07 0.09 0.13 -0.00 0.10 0.04 0.10 0.04 27 1 0.12 0.08 -0.08 -0.06 0.16 -0.10 0.12 0.02 -0.08 28 8 0.24 -0.19 -0.11 -0.03 0.17 -0.04 -0.10 0.21 -0.02 29 1 0.14 -0.09 -0.11 -0.00 0.13 0.00 -0.18 0.28 0.03 30 1 0.04 0.05 -0.28 0.01 0.09 0.01 -0.05 -0.12 0.10 7 8 9 A A A Frequencies -- 222.8070 231.4678 263.8863 Red. masses -- 4.5080 4.6645 2.8449 Frc consts -- 0.1319 0.1472 0.1167 IR Inten -- 4.5761 2.2495 31.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.02 0.06 2 6 -0.01 0.02 -0.03 -0.02 -0.00 0.02 0.02 0.01 0.03 3 6 -0.09 0.01 -0.15 -0.09 -0.03 0.08 0.01 0.04 -0.10 4 6 -0.10 -0.03 -0.16 -0.12 0.05 0.06 -0.00 -0.02 -0.12 5 6 -0.01 -0.01 -0.00 -0.06 0.11 0.02 0.02 -0.04 -0.02 6 6 0.06 0.06 0.12 0.01 0.09 -0.00 0.03 0.01 0.07 7 6 -0.06 0.06 0.02 0.00 -0.01 -0.01 -0.05 0.05 0.00 8 6 -0.14 0.04 -0.13 -0.07 -0.06 0.04 -0.05 0.06 -0.09 9 1 -0.20 0.07 -0.19 -0.07 -0.13 0.04 -0.08 0.11 -0.11 10 1 -0.06 0.09 0.07 0.06 -0.04 -0.05 -0.08 0.08 0.04 11 1 0.19 0.10 0.28 0.07 0.13 -0.02 0.07 0.02 0.16 12 1 0.04 -0.04 0.03 -0.07 0.17 0.01 0.04 -0.09 0.00 13 1 -0.13 -0.06 -0.22 -0.19 0.08 0.10 0.01 -0.07 -0.19 14 8 0.04 -0.00 0.16 0.06 -0.07 -0.10 -0.05 0.06 0.02 15 1 0.02 -0.11 0.16 0.09 -0.11 -0.17 0.25 -0.12 -0.60 16 1 -0.03 -0.09 -0.05 -0.03 0.11 0.03 0.12 -0.05 0.06 17 6 0.10 -0.06 0.10 0.12 -0.13 -0.10 -0.03 -0.02 -0.02 18 6 0.12 -0.08 0.11 0.17 -0.05 -0.05 -0.05 -0.01 -0.03 19 6 0.02 0.01 -0.00 0.06 0.07 0.02 -0.03 -0.03 0.00 20 6 -0.07 0.11 -0.09 -0.10 0.07 0.02 -0.02 -0.06 0.03 21 6 0.05 0.03 -0.00 -0.08 -0.09 0.02 -0.05 -0.04 0.01 22 6 0.15 -0.06 0.11 0.05 -0.20 -0.04 -0.06 -0.02 -0.02 23 1 0.20 -0.08 0.15 0.04 -0.31 -0.07 -0.07 -0.03 -0.03 24 1 0.04 0.06 -0.03 -0.19 -0.12 0.05 -0.05 -0.04 0.01 25 1 -0.19 0.22 -0.22 -0.23 0.18 0.04 0.01 -0.09 0.06 26 1 -0.02 0.02 -0.04 0.08 0.17 0.05 -0.02 -0.02 0.01 27 1 0.16 -0.13 0.16 0.27 -0.01 -0.09 -0.07 -0.00 -0.04 28 8 -0.06 -0.09 -0.06 0.05 0.22 0.05 0.21 0.02 0.13 29 1 -0.18 0.05 -0.19 0.09 0.17 0.23 0.34 -0.14 0.33 30 1 -0.02 0.03 -0.07 -0.13 -0.14 0.05 -0.02 -0.03 0.04 10 11 12 A A A Frequencies -- 286.6090 307.8452 375.0524 Red. masses -- 1.8905 2.4248 2.5739 Frc consts -- 0.0915 0.1354 0.2133 IR Inten -- 95.2332 69.8190 42.5177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.03 0.04 0.01 0.02 -0.04 0.06 -0.07 2 6 -0.02 -0.00 0.01 0.07 0.03 0.00 -0.09 -0.04 -0.07 3 6 -0.02 -0.03 -0.01 0.01 0.03 -0.03 -0.04 -0.00 -0.07 4 6 -0.04 -0.04 -0.03 0.00 0.03 -0.04 0.08 0.03 0.03 5 6 -0.01 -0.03 -0.01 -0.01 0.02 -0.01 0.03 0.01 0.01 6 6 0.05 -0.02 0.02 -0.02 0.05 0.03 -0.08 -0.02 -0.05 7 6 0.02 -0.03 -0.01 -0.03 0.06 0.02 0.03 0.05 0.04 8 6 -0.02 -0.05 -0.04 -0.03 0.06 -0.02 0.04 0.05 0.02 9 1 -0.04 -0.07 -0.05 -0.04 0.09 -0.03 0.08 0.09 0.05 10 1 0.03 -0.03 0.00 -0.02 0.07 0.04 0.07 0.07 0.09 11 1 0.10 0.00 0.06 -0.01 0.05 0.06 -0.17 -0.06 -0.11 12 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.06 -0.00 0.04 13 1 -0.04 -0.04 -0.03 0.02 0.05 -0.01 0.18 0.05 0.08 14 8 -0.12 0.05 -0.12 0.21 -0.06 0.01 -0.01 -0.11 -0.02 15 1 -0.45 0.49 0.66 -0.19 0.12 0.86 -0.11 -0.13 0.16 16 1 0.03 0.02 0.03 0.07 0.05 0.00 -0.12 -0.07 -0.09 17 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.06 0.05 0.02 18 6 0.02 0.01 0.02 -0.07 -0.02 -0.04 -0.00 -0.06 0.08 19 6 0.02 0.02 0.01 -0.05 -0.05 -0.02 -0.01 -0.07 0.03 20 6 0.01 0.03 -0.00 -0.03 -0.09 0.03 -0.07 0.03 -0.06 21 6 0.02 0.02 0.00 -0.07 -0.05 0.00 0.03 -0.01 0.03 22 6 0.03 0.01 0.01 -0.08 -0.02 -0.02 0.04 -0.01 0.09 23 1 0.04 0.02 0.02 -0.11 -0.03 -0.05 0.10 -0.03 0.15 24 1 0.02 0.02 0.00 -0.06 -0.04 -0.00 0.10 -0.02 0.04 25 1 0.00 0.04 -0.02 0.02 -0.13 0.07 -0.14 0.08 -0.15 26 1 0.01 0.01 0.01 -0.04 -0.03 -0.01 0.01 -0.12 0.04 27 1 0.03 0.01 0.02 -0.10 -0.02 -0.05 0.01 -0.13 0.15 28 8 0.08 0.00 0.06 0.03 0.01 0.01 0.09 0.09 -0.04 29 1 0.09 -0.02 0.12 -0.02 0.06 -0.03 0.55 -0.42 0.12 30 1 -0.00 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.09 -0.08 13 14 15 A A A Frequencies -- 405.3682 412.5235 415.1270 Red. masses -- 4.3300 2.6644 2.9067 Frc consts -- 0.4192 0.2671 0.2951 IR Inten -- 9.6982 17.5629 0.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.11 -0.00 -0.02 0.01 -0.00 -0.02 0.02 2 6 0.03 0.14 -0.02 -0.02 -0.05 -0.01 -0.00 -0.02 0.00 3 6 -0.01 -0.01 0.09 -0.01 -0.01 -0.04 0.00 0.00 -0.01 4 6 -0.07 -0.08 0.04 -0.10 -0.02 -0.12 0.05 0.03 0.03 5 6 0.00 -0.04 0.01 0.14 0.07 0.12 -0.04 -0.01 -0.04 6 6 0.10 -0.07 -0.01 -0.04 0.01 -0.01 -0.01 0.01 0.00 7 6 0.03 -0.10 -0.07 -0.13 -0.02 -0.09 0.04 0.03 0.05 8 6 0.02 -0.10 0.01 0.13 0.08 0.12 -0.05 -0.00 -0.04 9 1 0.02 -0.20 0.01 0.30 0.18 0.27 -0.10 -0.01 -0.09 10 1 -0.01 -0.13 -0.12 -0.26 -0.08 -0.20 0.09 0.06 0.10 11 1 0.15 -0.04 -0.01 -0.08 -0.00 -0.03 -0.02 0.01 0.00 12 1 -0.03 0.04 -0.01 0.31 0.11 0.27 -0.09 -0.04 -0.08 13 1 -0.15 -0.11 -0.03 -0.24 -0.07 -0.23 0.12 0.05 0.09 14 8 0.05 0.18 0.04 -0.02 -0.07 -0.03 -0.01 -0.03 -0.01 15 1 0.11 0.11 -0.09 -0.06 -0.03 0.06 -0.00 -0.02 -0.02 16 1 -0.04 0.19 -0.04 0.00 -0.07 -0.01 0.01 -0.03 0.01 17 6 -0.05 0.08 0.03 -0.01 0.00 -0.00 0.01 -0.01 -0.01 18 6 -0.02 -0.11 0.08 0.03 -0.02 0.03 0.13 -0.10 0.09 19 6 -0.09 -0.09 -0.03 -0.03 0.03 -0.02 -0.12 0.13 -0.10 20 6 -0.12 -0.07 -0.04 0.00 0.01 -0.00 0.01 0.01 0.01 21 6 0.01 -0.07 0.08 0.04 -0.02 0.03 0.13 -0.11 0.09 22 6 -0.07 0.02 0.08 -0.02 0.03 -0.02 -0.12 0.11 -0.12 23 1 -0.08 0.00 0.07 -0.05 0.07 -0.04 -0.28 0.25 -0.24 24 1 0.15 -0.09 0.09 0.09 -0.06 0.06 0.27 -0.25 0.22 25 1 -0.14 -0.05 -0.11 0.00 0.02 -0.01 0.02 0.00 0.02 26 1 -0.10 -0.08 -0.03 -0.06 0.06 -0.05 -0.27 0.27 -0.22 27 1 -0.03 -0.23 0.19 0.08 -0.06 0.07 0.29 -0.22 0.20 28 8 0.13 0.10 -0.13 0.05 -0.02 0.03 -0.01 -0.01 0.02 29 1 -0.21 0.46 -0.09 -0.28 0.32 0.03 0.00 -0.03 0.02 30 1 0.04 0.16 -0.19 0.01 -0.01 0.01 0.01 -0.02 0.02 16 17 18 A A A Frequencies -- 428.0560 506.6312 519.3333 Red. masses -- 1.4725 4.7006 3.4980 Frc consts -- 0.1590 0.7109 0.5559 IR Inten -- 132.6619 5.0154 1.5461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.14 -0.12 -0.09 0.05 -0.02 -0.04 2 6 -0.02 -0.04 -0.02 0.08 -0.17 -0.05 -0.02 0.02 -0.07 3 6 -0.01 -0.01 -0.04 0.22 -0.01 0.13 -0.12 -0.05 -0.08 4 6 0.07 0.04 0.03 0.01 0.06 -0.04 -0.02 -0.01 0.02 5 6 -0.02 -0.01 -0.02 -0.08 0.05 -0.09 0.04 0.03 0.05 6 6 -0.04 0.00 -0.01 0.03 0.16 0.13 -0.06 -0.03 -0.07 7 6 0.04 0.03 0.05 -0.13 -0.01 -0.01 0.05 0.01 0.04 8 6 -0.03 0.01 -0.03 -0.04 -0.00 0.05 -0.01 -0.02 0.01 9 1 -0.06 0.02 -0.06 -0.22 0.03 -0.10 0.08 -0.01 0.09 10 1 0.10 0.06 0.11 -0.25 -0.12 -0.20 0.18 0.05 0.13 11 1 -0.07 -0.01 -0.03 0.11 0.19 0.19 -0.10 -0.04 -0.11 12 1 -0.05 -0.04 -0.05 -0.24 -0.10 -0.23 0.14 0.09 0.14 13 1 0.10 0.07 0.09 -0.21 0.04 -0.12 0.06 0.03 0.11 14 8 -0.03 -0.06 -0.03 -0.11 -0.10 -0.03 -0.03 0.03 0.01 15 1 -0.00 -0.06 -0.08 -0.06 0.04 -0.08 -0.01 0.01 -0.04 16 1 0.00 -0.05 -0.01 -0.07 -0.18 -0.10 -0.05 -0.00 -0.09 17 6 -0.02 0.02 0.00 0.02 -0.00 0.09 0.18 -0.15 0.18 18 6 -0.02 0.01 0.01 -0.05 0.01 0.07 -0.02 -0.01 0.04 19 6 0.01 -0.02 0.02 -0.05 -0.02 -0.01 -0.10 0.05 -0.06 20 6 -0.01 0.01 -0.01 0.02 -0.04 -0.00 0.11 -0.11 0.08 21 6 -0.00 0.02 -0.00 0.00 0.04 -0.00 -0.07 0.09 -0.05 22 6 0.02 -0.00 0.03 -0.01 0.04 0.08 0.00 0.02 0.05 23 1 0.05 -0.03 0.05 -0.02 0.10 0.08 -0.16 0.18 -0.08 24 1 0.00 0.02 -0.01 0.02 0.10 -0.06 -0.25 0.28 -0.22 25 1 -0.01 0.01 -0.03 0.06 -0.07 -0.02 0.18 -0.17 0.11 26 1 0.03 -0.05 0.04 -0.10 -0.04 -0.05 -0.31 0.21 -0.23 27 1 -0.03 0.00 0.01 -0.11 -0.01 0.08 -0.21 0.13 -0.09 28 8 0.09 -0.02 0.02 0.02 0.12 -0.13 0.05 0.07 -0.06 29 1 -0.61 0.70 0.01 0.13 0.01 -0.00 0.07 0.03 0.03 30 1 0.01 0.00 -0.02 0.29 -0.11 0.05 -0.04 -0.06 -0.07 19 20 21 A A A Frequencies -- 586.5756 634.3893 635.4521 Red. masses -- 3.5521 6.3491 6.4132 Frc consts -- 0.7201 1.5055 1.5258 IR Inten -- 60.1091 0.3785 0.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.05 -0.00 -0.04 -0.00 0.01 -0.00 0.00 2 6 0.18 -0.09 -0.03 0.02 -0.00 -0.04 0.02 -0.01 -0.01 3 6 -0.05 -0.15 -0.10 -0.06 -0.09 0.10 0.01 -0.02 -0.01 4 6 -0.04 0.02 -0.05 0.02 -0.29 0.10 0.00 0.02 -0.01 5 6 0.04 0.09 0.02 0.25 -0.08 -0.23 -0.01 0.02 0.01 6 6 -0.14 0.08 -0.05 0.05 0.08 -0.11 -0.02 0.02 0.01 7 6 0.02 -0.02 0.11 -0.02 0.31 -0.11 -0.00 -0.03 0.02 8 6 -0.08 -0.09 0.04 -0.23 0.08 0.21 0.00 -0.02 0.00 9 1 0.04 0.05 0.15 -0.19 -0.06 0.25 0.00 0.01 0.00 10 1 0.30 -0.01 0.21 0.14 0.23 -0.20 0.02 -0.03 0.02 11 1 -0.11 0.11 -0.06 -0.14 -0.11 0.19 -0.00 0.03 -0.01 12 1 0.24 0.10 0.20 0.23 0.07 -0.24 0.01 -0.01 0.02 13 1 0.02 0.15 0.15 -0.11 -0.20 0.21 -0.00 0.03 -0.00 14 8 -0.04 0.11 0.02 0.00 0.02 0.02 0.00 0.02 0.00 15 1 0.06 0.29 -0.10 -0.01 0.00 0.03 0.01 0.02 -0.01 16 1 0.23 -0.13 -0.02 -0.00 0.02 -0.04 0.02 -0.02 -0.02 17 6 -0.02 0.10 -0.04 -0.03 -0.02 -0.01 0.05 -0.04 -0.12 18 6 0.00 0.02 -0.05 -0.03 -0.00 0.01 -0.08 -0.25 -0.18 19 6 0.05 -0.04 -0.02 -0.02 -0.00 0.04 -0.25 -0.11 0.21 20 6 -0.08 -0.02 -0.04 0.01 0.04 -0.00 -0.06 0.05 0.12 21 6 0.00 -0.04 0.04 0.02 0.00 -0.00 0.08 0.27 0.21 22 6 -0.05 0.02 0.02 0.01 0.00 -0.03 0.23 0.11 -0.19 23 1 0.02 -0.10 0.07 0.04 0.01 -0.01 0.17 -0.04 -0.25 24 1 0.15 -0.11 0.09 0.02 -0.04 0.03 -0.03 0.17 0.30 25 1 -0.08 -0.02 -0.00 0.03 0.02 -0.02 0.10 -0.10 -0.24 26 1 0.18 -0.10 0.09 -0.01 -0.05 0.04 -0.17 0.02 0.30 27 1 0.05 -0.09 0.05 0.02 0.00 0.01 0.05 -0.17 -0.25 28 8 -0.04 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.03 29 1 0.05 -0.09 -0.14 -0.02 0.03 0.05 0.02 -0.02 -0.03 30 1 0.29 -0.00 0.16 -0.01 -0.06 0.02 -0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 647.6237 710.0357 712.8181 Red. masses -- 5.6794 2.4774 1.7597 Frc consts -- 1.4034 0.7359 0.5268 IR Inten -- 26.3532 18.8821 36.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.08 0.06 -0.06 -0.00 -0.02 0.01 0.00 2 6 -0.05 -0.02 0.09 0.01 -0.00 0.06 -0.00 0.00 -0.01 3 6 -0.01 0.03 0.02 0.05 0.08 0.08 0.03 -0.00 0.01 4 6 0.03 -0.03 0.02 -0.09 -0.03 -0.03 -0.00 -0.00 -0.02 5 6 0.02 -0.04 -0.04 0.08 0.03 0.14 0.04 0.02 0.02 6 6 0.05 -0.01 0.01 -0.04 -0.08 -0.07 -0.02 0.01 -0.01 7 6 -0.02 0.06 -0.05 0.12 0.09 0.06 0.03 0.00 0.04 8 6 0.01 0.06 0.01 -0.05 0.02 -0.10 -0.01 -0.01 -0.00 9 1 -0.01 0.01 -0.01 -0.32 -0.13 -0.34 -0.13 -0.05 -0.10 10 1 -0.09 0.06 -0.08 -0.10 0.07 -0.04 -0.06 -0.05 -0.06 11 1 -0.00 -0.05 0.06 -0.38 -0.22 -0.36 -0.15 -0.05 -0.13 12 1 -0.04 -0.03 -0.09 -0.09 0.02 -0.02 -0.05 -0.04 -0.06 13 1 0.01 -0.06 -0.01 -0.32 -0.17 -0.31 -0.12 -0.04 -0.11 14 8 -0.11 -0.13 -0.05 -0.02 -0.04 -0.01 0.01 0.01 0.00 15 1 -0.07 -0.01 -0.09 -0.01 0.02 0.00 0.00 -0.00 0.01 16 1 -0.07 -0.06 0.09 -0.03 0.02 0.05 0.01 0.00 -0.01 17 6 0.20 0.17 -0.01 0.03 -0.01 0.02 -0.06 0.04 -0.05 18 6 0.14 -0.07 -0.18 -0.03 0.02 -0.02 0.04 -0.04 0.04 19 6 0.06 -0.03 -0.17 0.03 -0.03 0.02 -0.09 0.08 -0.06 20 6 -0.14 -0.22 0.04 -0.03 0.02 -0.02 0.05 -0.03 0.04 21 6 -0.10 0.07 0.13 0.03 -0.02 0.03 -0.09 0.07 -0.08 22 6 0.00 0.04 0.13 -0.03 0.03 -0.01 0.05 -0.05 0.03 23 1 -0.14 -0.15 -0.02 -0.06 0.06 -0.04 0.30 -0.27 0.22 24 1 -0.02 0.25 -0.03 0.06 -0.02 0.04 0.08 -0.10 0.07 25 1 -0.16 -0.20 0.05 -0.07 0.05 -0.06 0.37 -0.31 0.29 26 1 0.10 0.28 -0.11 0.04 -0.04 0.03 0.10 -0.09 0.09 27 1 -0.05 -0.13 -0.13 -0.07 0.05 -0.04 0.32 -0.27 0.25 28 8 -0.05 -0.06 0.03 -0.01 0.02 -0.03 -0.00 -0.01 0.01 29 1 -0.03 -0.04 -0.31 0.02 -0.01 -0.03 0.01 -0.01 0.01 30 1 0.16 0.28 0.07 0.07 -0.06 0.01 0.00 0.03 -0.00 25 26 27 A A A Frequencies -- 714.5956 756.9952 786.3063 Red. masses -- 2.0413 2.2020 2.4945 Frc consts -- 0.6142 0.7435 0.9087 IR Inten -- 133.7819 30.4797 31.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.00 -0.04 0.05 -0.01 0.08 -0.04 0.02 2 6 0.03 -0.01 0.09 0.02 -0.00 0.14 0.08 -0.07 -0.07 3 6 -0.05 0.07 0.01 0.10 0.02 0.07 -0.10 -0.01 -0.07 4 6 -0.06 -0.02 0.04 -0.02 -0.01 -0.08 -0.03 -0.00 0.11 5 6 -0.08 -0.04 0.03 0.04 0.00 -0.02 -0.08 0.00 0.08 6 6 0.03 -0.09 -0.03 -0.08 -0.00 -0.04 0.09 -0.04 0.02 7 6 -0.01 0.06 -0.09 0.00 -0.01 0.03 0.02 0.07 -0.06 8 6 0.01 0.07 -0.07 -0.05 -0.03 -0.04 0.04 0.06 -0.01 9 1 0.27 0.09 0.15 0.03 0.03 0.03 0.03 0.00 -0.02 10 1 0.17 0.24 0.22 0.27 0.08 0.23 -0.26 0.04 -0.18 11 1 0.33 0.02 0.25 0.16 0.08 0.19 -0.15 -0.13 -0.20 12 1 0.16 0.17 0.25 0.31 0.04 0.21 -0.31 0.06 -0.13 13 1 0.23 0.03 0.20 0.06 0.03 -0.00 -0.03 -0.03 0.07 14 8 -0.03 -0.05 -0.01 -0.01 -0.03 -0.01 -0.00 0.03 0.01 15 1 0.00 0.05 -0.05 0.02 0.07 -0.03 0.02 0.09 -0.01 16 1 -0.01 0.00 0.08 0.04 0.03 0.15 0.11 -0.11 -0.06 17 6 -0.00 -0.00 0.00 -0.10 0.06 -0.07 -0.11 0.09 -0.08 18 6 -0.02 0.01 0.00 0.04 -0.04 0.06 0.03 -0.04 0.04 19 6 -0.03 0.01 -0.00 -0.03 0.01 0.02 -0.02 -0.00 0.02 20 6 -0.01 0.02 -0.01 0.08 -0.03 0.05 0.07 -0.04 0.05 21 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.03 -0.00 -0.01 -0.02 22 6 -0.01 0.01 -0.00 0.05 -0.06 0.01 0.04 -0.05 0.01 23 1 0.13 -0.09 0.10 -0.03 0.03 -0.05 0.02 -0.02 -0.01 24 1 0.16 -0.12 0.12 -0.31 0.19 -0.22 -0.28 0.19 -0.19 25 1 0.18 -0.15 0.12 -0.20 0.21 -0.17 -0.23 0.23 -0.20 26 1 0.13 -0.15 0.13 -0.32 0.21 -0.21 -0.28 0.19 -0.19 27 1 0.12 -0.11 0.12 -0.05 0.05 -0.03 0.01 -0.00 0.01 28 8 -0.01 0.04 -0.06 0.00 0.01 -0.04 -0.01 -0.00 0.02 29 1 0.01 0.02 -0.05 -0.00 0.01 -0.06 0.00 -0.01 -0.04 30 1 0.12 -0.09 0.02 0.02 0.10 -0.04 0.23 -0.01 0.14 28 29 30 A A A Frequencies -- 809.8380 856.7061 857.5914 Red. masses -- 3.3161 1.2651 1.7869 Frc consts -- 1.2814 0.5471 0.7743 IR Inten -- 12.8826 0.2505 9.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.06 -0.00 -0.02 -0.01 0.04 0.12 0.04 2 6 0.03 0.03 0.27 -0.01 -0.00 0.02 0.02 -0.01 -0.09 3 6 -0.12 -0.06 -0.11 -0.01 -0.00 -0.00 0.04 0.01 0.03 4 6 0.06 0.02 -0.02 -0.05 -0.02 -0.05 -0.03 -0.01 0.01 5 6 0.05 -0.01 -0.05 -0.05 -0.02 -0.05 -0.04 0.00 0.01 6 6 0.04 0.05 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 6 -0.01 -0.01 0.02 0.05 0.02 0.05 0.01 0.01 -0.00 8 6 0.03 0.00 0.03 0.05 0.02 0.05 0.01 0.01 0.01 9 1 0.05 0.04 0.05 -0.35 -0.14 -0.30 -0.14 -0.05 -0.12 10 1 -0.24 -0.12 -0.21 -0.35 -0.15 -0.31 -0.02 0.01 -0.02 11 1 -0.32 -0.11 -0.20 -0.01 -0.01 -0.01 0.12 0.04 0.07 12 1 -0.17 -0.18 -0.24 0.34 0.12 0.30 0.10 0.10 0.14 13 1 0.09 0.04 0.01 0.37 0.15 0.32 0.00 0.00 0.05 14 8 -0.05 -0.05 -0.03 0.00 0.00 -0.00 -0.03 -0.02 0.00 15 1 0.04 0.22 -0.09 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 16 1 0.16 0.02 0.32 0.00 0.02 0.02 -0.01 -0.07 -0.11 17 6 0.03 -0.04 0.03 -0.01 0.00 -0.00 0.04 -0.01 0.02 18 6 -0.05 0.01 0.04 0.01 -0.01 0.00 -0.06 0.04 -0.01 19 6 -0.06 -0.00 0.07 0.01 -0.00 -0.00 -0.08 0.03 0.01 20 6 0.02 0.06 -0.01 -0.00 -0.01 0.00 0.01 0.03 -0.00 21 6 -0.00 -0.07 -0.07 -0.01 0.01 0.00 0.03 -0.09 -0.02 22 6 0.00 -0.05 -0.07 -0.01 0.01 0.00 0.05 -0.07 -0.02 23 1 -0.01 0.01 -0.08 0.05 -0.03 0.05 -0.28 0.23 -0.28 24 1 -0.05 -0.18 0.02 0.05 -0.02 0.03 -0.33 0.12 -0.21 25 1 0.10 -0.01 0.07 -0.01 -0.00 -0.01 0.04 0.00 0.05 26 1 -0.02 -0.15 0.09 -0.04 0.05 -0.04 0.23 -0.31 0.26 27 1 -0.02 0.03 0.03 -0.04 0.03 -0.03 0.24 -0.21 0.22 28 8 0.01 0.04 -0.13 -0.00 0.00 -0.00 0.01 -0.02 0.03 29 1 0.04 0.02 -0.28 -0.01 0.01 0.02 0.01 -0.00 -0.15 30 1 0.02 0.17 -0.10 -0.02 -0.03 -0.01 0.12 0.15 0.07 31 32 33 A A A Frequencies -- 860.2947 924.4865 936.5598 Red. masses -- 1.8684 1.6582 1.5106 Frc consts -- 0.8147 0.8350 0.7807 IR Inten -- 11.7607 2.4828 4.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.11 -0.02 0.03 0.03 0.02 -0.02 2 6 0.02 -0.01 -0.09 -0.08 0.07 -0.01 -0.01 0.02 -0.04 3 6 0.04 0.01 0.02 -0.03 0.02 0.00 0.05 0.03 0.06 4 6 -0.02 -0.01 0.02 0.03 0.02 -0.01 -0.07 -0.03 -0.07 5 6 -0.03 0.01 0.02 0.03 -0.01 -0.03 0.01 0.00 -0.00 6 6 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 0.07 0.03 0.06 7 6 0.00 0.01 -0.01 -0.01 -0.04 0.01 0.01 -0.01 0.01 8 6 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.08 -0.03 -0.06 9 1 -0.06 -0.02 -0.06 -0.07 -0.05 -0.05 0.40 0.15 0.36 10 1 0.05 0.04 0.04 0.04 -0.04 0.02 -0.02 -0.03 -0.03 11 1 0.12 0.04 0.07 0.07 0.03 0.07 -0.39 -0.16 -0.36 12 1 0.02 0.07 0.07 0.05 -0.05 -0.02 -0.01 -0.01 -0.02 13 1 -0.07 -0.03 -0.02 -0.04 -0.02 -0.10 0.40 0.15 0.34 14 8 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 15 1 -0.02 -0.01 -0.02 -0.05 -0.14 0.02 -0.02 -0.08 -0.00 16 1 -0.02 -0.07 -0.11 -0.17 0.10 -0.04 -0.12 0.04 -0.08 17 6 0.03 -0.01 0.02 0.03 -0.01 0.02 0.01 0.00 0.00 18 6 0.02 -0.04 0.06 -0.07 0.05 -0.04 -0.01 0.01 0.00 19 6 -0.01 -0.04 0.08 -0.00 -0.02 0.03 -0.01 -0.00 0.01 20 6 0.00 0.04 -0.01 0.06 -0.05 0.05 0.01 -0.00 0.00 21 6 -0.05 -0.03 -0.09 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 22 6 -0.03 -0.01 -0.08 -0.05 0.04 -0.05 -0.00 -0.00 -0.01 23 1 0.23 -0.23 0.11 0.32 -0.30 0.24 0.03 -0.03 0.01 24 1 0.23 -0.39 0.22 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 25 1 0.10 -0.04 0.09 -0.34 0.31 -0.28 -0.02 0.02 -0.02 26 1 -0.30 0.14 -0.16 -0.11 0.04 -0.06 -0.02 -0.01 0.00 27 1 -0.33 0.28 -0.24 0.32 -0.28 0.28 0.02 -0.02 0.03 28 8 0.01 -0.02 0.03 -0.01 0.01 0.02 -0.00 -0.01 0.04 29 1 0.01 -0.01 -0.17 0.01 -0.00 -0.10 -0.02 0.01 -0.03 30 1 0.14 0.17 0.09 0.07 -0.03 0.02 0.05 0.02 0.02 34 35 36 A A A Frequencies -- 957.3054 986.2577 987.3305 Red. masses -- 2.5438 1.3798 1.3752 Frc consts -- 1.3735 0.7908 0.7898 IR Inten -- 14.2169 0.1723 0.1862 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 2 6 -0.15 0.06 0.02 0.00 -0.01 0.00 0.01 0.00 -0.00 3 6 -0.07 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.04 0.04 -0.04 -0.07 -0.03 -0.06 0.00 -0.00 0.00 5 6 0.06 -0.01 -0.05 0.06 0.03 0.06 -0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.01 -0.05 0.02 -0.07 -0.02 -0.06 0.00 0.00 0.00 8 6 0.01 -0.00 0.03 0.07 0.03 0.06 -0.00 -0.00 -0.00 9 1 -0.06 -0.05 -0.03 -0.35 -0.14 -0.30 0.01 0.01 0.01 10 1 0.04 -0.05 0.04 0.38 0.16 0.33 -0.01 -0.00 -0.01 11 1 0.02 -0.01 0.06 -0.03 -0.01 -0.03 0.00 0.00 -0.00 12 1 0.05 -0.10 -0.07 -0.34 -0.13 -0.30 0.00 0.01 0.01 13 1 0.02 0.01 -0.10 0.34 0.14 0.31 -0.01 -0.00 -0.01 14 8 0.02 0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.06 -0.24 0.04 0.01 0.01 -0.01 0.00 0.01 -0.00 16 1 -0.37 0.20 -0.06 0.02 -0.01 0.01 0.01 -0.00 -0.00 17 6 -0.05 0.08 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.05 -0.04 0.06 -0.00 0.00 0.00 0.06 -0.05 0.05 19 6 -0.04 -0.01 0.02 -0.00 0.00 -0.00 -0.07 0.06 -0.05 20 6 -0.04 0.04 -0.04 0.00 -0.00 0.00 0.02 -0.02 0.01 21 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.05 -0.04 0.04 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.00 -0.06 0.05 -0.05 23 1 -0.22 0.17 -0.18 0.01 -0.01 0.01 0.31 -0.28 0.24 24 1 -0.10 0.06 -0.09 0.00 0.00 0.00 -0.24 0.21 -0.19 25 1 0.26 -0.23 0.17 -0.01 0.01 -0.01 -0.11 0.09 -0.09 26 1 -0.03 -0.06 0.03 0.01 -0.01 0.01 0.37 -0.33 0.30 27 1 -0.27 0.24 -0.19 -0.00 0.00 -0.00 -0.31 0.27 -0.25 28 8 -0.03 0.01 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.01 -0.00 -0.14 -0.01 0.01 0.00 0.00 -0.00 0.00 30 1 0.28 -0.09 0.09 -0.01 0.00 -0.01 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1005.3940 1005.4655 1018.9354 Red. masses -- 1.3107 1.3084 6.2005 Frc consts -- 0.7806 0.7793 3.7929 IR Inten -- 1.0999 0.8885 0.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.02 0.01 2 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.04 0.03 -0.02 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 4 6 -0.03 -0.01 -0.02 -0.02 -0.00 -0.02 0.03 0.16 -0.10 5 6 0.05 0.02 0.04 0.04 0.02 0.03 -0.01 0.00 0.01 6 6 -0.06 -0.02 -0.05 -0.04 -0.02 -0.04 0.11 -0.17 -0.05 7 6 0.04 0.01 0.04 0.03 0.01 0.03 -0.00 -0.00 -0.00 8 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.14 0.01 0.16 9 1 0.13 0.06 0.12 0.10 0.04 0.09 -0.17 0.00 0.15 10 1 -0.28 -0.12 -0.24 -0.21 -0.09 -0.18 0.01 -0.00 0.02 11 1 0.34 0.14 0.29 0.25 0.09 0.22 0.12 -0.17 -0.08 12 1 -0.31 -0.11 -0.27 -0.22 -0.09 -0.20 0.00 0.05 0.01 13 1 0.16 0.06 0.15 0.12 0.05 0.10 0.04 0.15 -0.13 14 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 15 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 16 1 0.01 0.00 -0.01 -0.03 0.01 -0.01 0.04 0.03 -0.02 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 18 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.23 -0.24 19 6 0.03 -0.02 0.02 -0.04 0.03 -0.02 -0.02 -0.00 0.00 20 6 -0.03 0.04 -0.03 0.04 -0.05 0.04 0.23 0.25 -0.00 21 6 0.04 -0.03 0.03 -0.05 0.04 -0.04 -0.01 -0.01 -0.01 22 6 -0.03 0.02 -0.01 0.03 -0.03 0.02 -0.21 -0.03 0.25 23 1 0.14 -0.13 0.12 -0.19 0.17 -0.15 -0.26 -0.01 0.23 24 1 -0.23 0.20 -0.17 0.31 -0.26 0.23 -0.01 -0.04 0.04 25 1 0.22 -0.18 0.16 -0.29 0.24 -0.23 0.21 0.29 -0.03 26 1 -0.16 0.14 -0.13 0.20 -0.18 0.17 0.02 -0.07 0.01 27 1 0.07 -0.07 0.05 -0.09 0.09 -0.07 -0.03 -0.20 -0.28 28 8 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 29 1 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.03 30 1 -0.02 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.03 40 41 42 A A A Frequencies -- 1019.3879 1030.6700 1046.8123 Red. masses -- 6.2073 5.9631 2.3547 Frc consts -- 3.8004 3.7322 1.5203 IR Inten -- 0.1737 110.3981 28.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 0.01 -0.07 -0.02 -0.00 -0.01 -0.07 2 6 -0.04 0.02 0.01 0.28 0.38 -0.09 0.03 0.02 0.02 3 6 -0.00 0.01 0.01 -0.05 0.09 -0.04 -0.00 -0.01 -0.01 4 6 -0.05 -0.27 0.17 -0.02 -0.06 0.08 0.02 0.00 -0.01 5 6 0.03 -0.00 -0.03 0.05 0.04 -0.08 -0.03 -0.02 0.04 6 6 -0.18 0.28 0.07 0.03 0.01 -0.04 -0.01 0.03 0.00 7 6 -0.00 -0.03 0.02 -0.04 -0.17 0.10 0.02 0.03 -0.03 8 6 0.22 -0.00 -0.25 0.00 0.04 0.02 -0.00 -0.02 0.02 9 1 0.23 0.01 -0.26 -0.17 0.22 -0.11 -0.00 -0.10 0.02 10 1 0.01 -0.03 -0.00 0.01 -0.16 0.14 0.09 -0.02 -0.09 11 1 -0.18 0.29 0.09 0.11 0.09 -0.21 -0.01 0.03 0.00 12 1 0.02 -0.05 -0.02 0.04 0.26 -0.09 -0.01 -0.10 0.06 13 1 -0.06 -0.26 0.21 -0.10 -0.08 0.01 0.06 -0.05 -0.09 14 8 0.01 0.01 -0.01 -0.16 -0.25 0.06 -0.01 -0.02 0.01 15 1 -0.01 -0.05 0.00 -0.07 0.03 -0.04 0.02 0.08 -0.01 16 1 -0.08 0.00 -0.00 0.27 0.27 -0.09 -0.01 0.02 0.00 17 6 -0.00 0.01 -0.01 -0.06 0.02 -0.05 0.02 0.02 -0.01 18 6 0.00 -0.14 -0.14 0.01 0.02 0.04 0.06 0.00 -0.07 19 6 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.10 0.04 0.17 20 6 0.14 0.16 -0.00 -0.02 -0.03 -0.01 -0.07 -0.09 -0.01 21 6 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.05 -0.08 -0.15 22 6 -0.13 -0.02 0.16 0.03 -0.02 0.01 -0.02 0.06 0.08 23 1 -0.16 -0.00 0.14 -0.09 0.08 -0.08 0.12 0.31 0.23 24 1 0.00 -0.03 0.02 0.05 0.03 0.03 0.33 0.10 -0.34 25 1 0.13 0.18 -0.03 0.01 -0.06 -0.05 -0.06 -0.12 -0.04 26 1 0.00 -0.05 0.01 -0.01 -0.02 -0.02 0.02 0.33 0.31 27 1 -0.03 -0.11 -0.18 -0.03 0.09 -0.02 0.34 0.16 -0.21 28 8 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.02 -0.01 0.04 29 1 -0.00 0.01 -0.06 0.02 -0.04 0.06 -0.02 -0.01 0.07 30 1 0.02 -0.02 0.01 -0.22 -0.14 -0.11 -0.07 -0.03 -0.09 43 44 45 A A A Frequencies -- 1049.7517 1063.7027 1103.7856 Red. masses -- 2.2244 3.2865 1.6758 Frc consts -- 1.4442 2.1909 1.2029 IR Inten -- 7.5769 81.2189 19.9102 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.03 -0.07 0.31 0.01 -0.01 -0.07 2 6 0.04 0.08 -0.00 -0.05 0.06 -0.08 0.05 0.03 -0.01 3 6 -0.00 -0.00 -0.01 0.02 0.04 0.01 -0.03 -0.02 0.02 4 6 0.06 -0.01 -0.06 -0.00 -0.03 -0.01 -0.02 0.07 -0.00 5 6 -0.09 -0.06 0.14 -0.02 -0.01 0.03 0.03 -0.01 -0.03 6 6 -0.06 0.10 0.02 -0.00 0.03 -0.01 -0.03 -0.02 0.04 7 6 0.07 0.08 -0.12 0.02 -0.02 -0.01 -0.00 0.05 -0.02 8 6 -0.02 -0.06 0.06 -0.03 -0.01 0.02 0.05 -0.04 -0.03 9 1 0.03 -0.35 0.10 0.02 -0.01 0.06 0.09 -0.27 -0.00 10 1 0.34 -0.10 -0.34 0.10 -0.08 -0.08 -0.09 0.11 0.05 11 1 -0.03 0.14 -0.01 0.04 0.08 -0.07 -0.16 -0.16 0.25 12 1 -0.03 -0.39 0.20 -0.03 -0.04 0.02 0.07 -0.16 -0.00 13 1 0.31 -0.19 -0.28 0.15 -0.05 -0.00 -0.19 0.17 0.10 14 8 -0.03 -0.04 0.01 -0.02 0.01 -0.00 -0.01 -0.03 0.01 15 1 -0.02 -0.02 0.00 -0.13 -0.41 0.08 0.03 0.13 -0.03 16 1 -0.01 0.10 -0.02 0.20 0.02 0.02 -0.09 0.08 -0.06 17 6 -0.01 0.00 -0.01 -0.08 -0.01 0.03 -0.01 0.01 0.03 18 6 -0.01 0.01 0.03 0.01 -0.07 -0.05 -0.05 -0.07 -0.02 19 6 0.02 -0.02 -0.04 0.05 0.04 -0.02 0.05 0.02 -0.04 20 6 0.02 0.02 -0.01 -0.05 -0.01 0.05 -0.02 0.03 0.06 21 6 -0.01 0.03 0.05 0.00 -0.04 -0.06 -0.02 -0.05 -0.03 22 6 0.00 -0.02 -0.02 0.06 0.04 -0.01 0.07 0.05 -0.03 23 1 -0.07 -0.10 -0.08 0.14 0.36 0.09 0.20 0.31 0.11 24 1 -0.08 -0.02 0.10 0.02 -0.05 -0.05 -0.17 -0.14 0.05 25 1 0.04 0.01 -0.03 -0.16 0.08 0.29 -0.15 0.15 0.37 26 1 -0.03 -0.12 -0.10 0.18 0.28 0.11 0.11 0.14 0.02 27 1 -0.09 -0.02 0.06 -0.07 -0.04 -0.09 -0.29 -0.22 0.11 28 8 -0.01 -0.00 0.02 0.07 0.03 -0.18 -0.01 -0.00 0.04 29 1 -0.01 0.00 -0.01 0.05 0.04 -0.10 -0.01 -0.01 0.10 30 1 -0.03 -0.02 -0.04 0.03 -0.04 0.27 0.04 0.02 -0.08 46 47 48 A A A Frequencies -- 1107.7974 1178.8355 1179.9199 Red. masses -- 1.6866 1.1461 1.1343 Frc consts -- 1.2195 0.9384 0.9305 IR Inten -- 11.8737 1.2816 0.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 -0.01 -0.00 0.00 -0.00 0.00 0.01 2 6 -0.02 -0.05 0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.01 3 6 0.00 0.02 -0.03 -0.01 0.02 0.01 -0.01 0.01 0.01 4 6 0.03 -0.09 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 5 6 -0.04 0.02 0.04 0.00 0.01 -0.01 -0.01 0.05 -0.01 6 6 0.03 0.03 -0.05 -0.01 -0.01 0.02 -0.03 -0.03 0.05 7 6 0.00 -0.06 0.03 0.01 -0.01 -0.01 0.03 -0.03 -0.03 8 6 -0.06 0.06 0.04 -0.00 0.01 -0.00 -0.00 0.01 -0.01 9 1 -0.14 0.36 -0.02 -0.01 0.02 -0.01 -0.03 0.14 -0.03 10 1 0.11 -0.15 -0.06 0.10 -0.08 -0.08 0.32 -0.23 -0.26 11 1 0.21 0.21 -0.33 -0.09 -0.09 0.14 -0.30 -0.31 0.47 12 1 -0.09 0.21 0.00 -0.02 0.12 -0.03 -0.10 0.44 -0.09 13 1 0.25 -0.26 -0.19 0.05 -0.04 -0.05 0.13 -0.09 -0.11 14 8 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.04 0.12 -0.01 0.02 0.06 -0.01 0.02 0.05 -0.01 16 1 -0.11 -0.06 0.01 -0.04 0.00 -0.02 -0.02 -0.00 -0.01 17 6 0.01 0.01 0.03 0.00 0.01 0.01 -0.00 -0.00 0.00 18 6 -0.04 -0.05 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 19 6 0.03 0.01 -0.03 -0.02 -0.04 -0.02 0.01 0.01 0.01 20 6 -0.01 0.02 0.04 -0.03 0.02 0.06 0.01 -0.01 -0.02 21 6 -0.01 -0.04 -0.02 0.04 0.02 -0.03 -0.01 -0.01 0.01 22 6 0.04 0.04 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 23 1 0.14 0.20 0.08 -0.08 -0.19 -0.10 0.02 0.04 0.02 24 1 -0.13 -0.11 0.04 0.37 0.23 -0.22 -0.11 -0.07 0.07 25 1 -0.11 0.11 0.25 -0.23 0.22 0.54 0.08 -0.07 -0.18 26 1 0.07 0.08 0.01 -0.17 -0.35 -0.17 0.06 0.12 0.06 27 1 -0.21 -0.17 0.10 0.12 0.06 -0.07 -0.03 -0.02 0.02 28 8 -0.02 -0.00 0.04 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 1 -0.03 0.01 0.07 -0.01 0.00 0.09 -0.00 0.00 0.00 30 1 0.07 0.03 -0.08 0.06 0.03 0.02 0.01 0.00 0.02 49 50 51 A A A Frequencies -- 1192.6852 1196.5727 1201.1017 Red. masses -- 1.6366 1.3925 1.1802 Frc consts -- 1.3717 1.1747 1.0032 IR Inten -- 12.0066 18.2620 3.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.02 0.01 0.04 -0.00 -0.00 -0.01 0.00 2 6 0.03 -0.05 -0.03 0.01 -0.03 -0.01 0.00 0.01 0.00 3 6 -0.10 0.15 0.04 -0.04 0.07 0.02 0.01 -0.02 -0.00 4 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.04 -0.03 -0.03 5 6 0.04 -0.02 -0.04 0.02 -0.01 -0.02 -0.01 0.05 -0.01 6 6 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.05 0.03 -0.00 -0.02 0.01 -0.04 0.03 0.03 8 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.06 0.01 9 1 0.05 -0.31 0.06 0.02 -0.14 0.03 0.11 -0.45 0.08 10 1 -0.01 -0.05 0.03 -0.00 -0.02 0.01 -0.34 0.25 0.28 11 1 0.03 0.06 -0.06 0.01 0.02 -0.02 -0.01 -0.00 0.01 12 1 0.08 -0.15 -0.02 0.03 -0.05 -0.01 -0.11 0.48 -0.09 13 1 0.16 -0.11 -0.14 0.08 -0.05 -0.07 0.32 -0.23 -0.25 14 8 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 15 1 0.12 0.37 -0.07 0.08 0.23 -0.05 -0.04 -0.10 0.03 16 1 -0.18 -0.13 -0.11 -0.11 -0.12 -0.06 0.06 0.03 0.02 17 6 0.01 0.01 0.03 -0.08 -0.09 0.01 0.03 0.03 -0.00 18 6 -0.01 -0.01 -0.00 0.03 0.02 -0.02 0.01 0.01 -0.00 19 6 0.01 0.02 0.01 0.01 -0.03 -0.04 -0.01 -0.01 0.01 20 6 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 21 6 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.01 -0.01 -0.00 22 6 -0.01 -0.03 -0.02 0.00 0.02 0.02 0.01 0.01 0.00 23 1 -0.11 -0.25 -0.13 0.20 0.42 0.23 0.01 0.01 0.00 24 1 0.09 0.05 -0.05 -0.20 -0.09 0.15 -0.06 -0.05 0.03 25 1 0.06 -0.05 -0.14 -0.01 -0.01 -0.00 -0.00 0.01 0.01 26 1 0.13 0.27 0.14 -0.11 -0.27 -0.17 -0.04 -0.08 -0.03 27 1 -0.12 -0.09 0.07 0.43 0.26 -0.25 0.00 0.01 0.00 28 8 0.00 -0.01 -0.04 0.01 0.01 0.01 -0.00 -0.00 -0.01 29 1 -0.04 0.00 0.34 0.02 0.01 -0.21 -0.02 0.01 0.06 30 1 0.31 0.11 0.19 0.09 0.04 0.07 -0.04 -0.02 -0.03 52 53 54 A A A Frequencies -- 1205.1487 1232.2862 1247.3250 Red. masses -- 1.7768 1.5502 1.2456 Frc consts -- 1.5204 1.3869 1.1418 IR Inten -- 53.5384 37.7827 16.8231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.02 -0.00 -0.00 -0.05 0.00 0.01 -0.07 2 6 0.00 -0.00 -0.01 0.01 -0.06 -0.01 0.02 -0.01 0.02 3 6 -0.01 0.02 0.00 -0.03 0.14 -0.01 -0.01 0.02 -0.01 4 6 -0.01 0.01 0.01 -0.04 0.02 0.03 -0.01 0.01 0.01 5 6 0.01 -0.02 -0.00 0.03 -0.03 -0.02 0.01 -0.01 -0.00 6 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 7 6 0.01 -0.02 -0.00 -0.01 -0.03 0.03 -0.00 -0.00 0.01 8 6 -0.00 0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 9 1 -0.02 0.08 -0.01 0.04 -0.24 0.07 -0.00 -0.02 0.00 10 1 0.10 -0.08 -0.08 0.12 -0.13 -0.08 0.03 -0.03 -0.02 11 1 -0.00 -0.00 0.00 -0.04 -0.03 0.06 -0.01 -0.01 0.02 12 1 0.04 -0.14 0.02 0.04 -0.06 -0.02 0.00 -0.00 -0.01 13 1 -0.07 0.05 0.06 0.02 -0.02 -0.02 -0.01 -0.00 -0.01 14 8 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.03 0.02 -0.01 15 1 -0.03 -0.08 0.03 -0.09 -0.27 0.07 -0.18 -0.50 0.12 16 1 0.08 0.03 0.02 0.49 -0.35 0.14 0.40 0.14 0.17 17 6 0.12 0.15 0.01 0.06 0.02 -0.05 -0.05 -0.04 0.06 18 6 0.05 0.03 -0.02 -0.02 -0.00 0.02 0.01 -0.00 -0.02 19 6 -0.06 -0.05 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 20 6 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 21 6 -0.05 -0.07 -0.02 -0.02 -0.02 -0.00 0.02 0.02 0.00 22 6 0.03 0.05 0.01 0.01 0.03 0.02 -0.01 -0.03 -0.02 23 1 0.05 0.07 0.02 0.01 0.02 0.02 0.02 -0.02 0.00 24 1 -0.39 -0.29 0.18 0.03 0.01 -0.03 -0.00 0.01 0.02 25 1 0.02 -0.00 -0.04 -0.03 0.04 0.09 0.01 -0.02 -0.04 26 1 -0.23 -0.39 -0.14 -0.05 -0.08 -0.02 0.07 0.10 0.03 27 1 0.13 0.09 -0.06 -0.17 -0.09 0.11 0.13 0.06 -0.08 28 8 -0.02 -0.02 -0.05 0.01 0.01 0.03 -0.02 0.00 0.02 29 1 -0.06 -0.01 0.56 0.05 -0.00 -0.39 -0.03 -0.00 0.20 30 1 0.06 0.01 0.00 -0.31 -0.20 -0.00 0.52 0.32 -0.12 55 56 57 A A A Frequencies -- 1297.4512 1329.5388 1337.6356 Red. masses -- 1.8091 2.4208 2.8010 Frc consts -- 1.7943 2.5212 2.9528 IR Inten -- 10.3659 3.1297 12.9073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.04 -0.07 0.02 -0.03 -0.08 -0.02 -0.06 2 6 0.06 -0.06 -0.02 0.03 0.03 0.06 0.04 -0.00 0.04 3 6 -0.10 -0.05 0.11 0.06 0.02 -0.11 0.02 0.01 -0.05 4 6 0.04 -0.01 -0.04 -0.06 0.04 0.05 -0.04 0.03 0.03 5 6 0.00 0.06 -0.03 0.01 -0.09 0.03 0.01 -0.05 0.01 6 6 -0.03 -0.02 0.04 0.05 0.05 -0.07 0.03 0.03 -0.04 7 6 0.05 -0.04 -0.04 -0.07 0.06 0.05 -0.04 0.03 0.03 8 6 0.00 0.07 -0.03 0.03 -0.10 0.02 0.02 -0.06 0.01 9 1 -0.02 0.16 -0.06 -0.03 0.10 -0.03 -0.03 0.12 -0.04 10 1 -0.11 0.08 0.09 0.08 -0.05 -0.07 0.02 -0.01 -0.02 11 1 0.03 0.04 -0.06 -0.06 -0.06 0.09 -0.04 -0.04 0.07 12 1 0.06 -0.22 0.02 -0.05 0.18 -0.02 -0.01 0.05 -0.01 13 1 0.14 -0.09 -0.14 -0.01 -0.00 -0.00 0.05 -0.04 -0.06 14 8 -0.02 0.01 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 15 1 -0.06 -0.15 0.03 -0.05 -0.16 0.03 -0.03 -0.11 0.02 16 1 0.09 0.60 0.06 -0.39 0.11 -0.09 -0.23 0.12 -0.05 17 6 0.04 -0.01 -0.04 0.05 -0.06 -0.09 -0.02 0.08 0.13 18 6 -0.02 -0.00 0.01 -0.06 -0.03 0.04 0.12 0.08 -0.06 19 6 0.00 0.02 0.02 0.03 0.07 0.04 -0.06 -0.12 -0.05 20 6 0.01 -0.01 -0.02 0.03 -0.03 -0.07 -0.05 0.05 0.13 21 6 -0.02 -0.01 0.01 -0.07 -0.04 0.05 0.11 0.06 -0.07 22 6 0.01 0.03 0.02 0.03 0.06 0.04 -0.06 -0.11 -0.05 23 1 0.02 0.03 0.03 0.01 0.02 0.02 0.05 0.09 0.06 24 1 0.04 0.02 -0.02 0.12 0.08 -0.06 -0.16 -0.11 0.08 25 1 -0.01 0.01 0.03 -0.03 0.03 0.08 0.07 -0.07 -0.17 26 1 -0.04 -0.08 -0.03 -0.06 -0.13 -0.06 0.03 0.10 0.05 27 1 -0.05 -0.04 0.05 0.04 0.01 -0.00 -0.16 -0.11 0.12 28 8 0.02 -0.00 0.00 0.01 -0.02 -0.02 0.04 0.00 0.01 29 1 0.03 0.01 -0.25 -0.01 0.00 0.05 0.05 0.01 -0.41 30 1 0.10 -0.14 0.49 0.38 -0.04 0.62 -0.09 -0.31 0.53 58 59 60 A A A Frequencies -- 1353.9726 1361.3918 1371.4475 Red. masses -- 1.5691 1.3331 1.3162 Frc consts -- 1.6948 1.4558 1.4586 IR Inten -- 0.9304 11.7073 20.2249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.03 0.02 0.03 0.03 -0.00 -0.02 -0.02 2 6 -0.04 -0.04 -0.06 -0.01 -0.00 -0.01 -0.11 -0.02 -0.04 3 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.05 0.03 -0.05 4 6 -0.08 0.07 0.05 0.00 -0.00 -0.00 0.02 -0.02 -0.01 5 6 0.02 -0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.02 6 6 0.05 0.05 -0.08 -0.00 -0.00 0.00 -0.01 -0.01 0.01 7 6 -0.03 0.03 0.02 0.00 -0.00 -0.00 -0.03 0.01 0.02 8 6 0.04 -0.10 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 9 1 -0.07 0.45 -0.10 0.00 -0.01 0.00 0.06 -0.24 0.06 10 1 -0.11 0.08 0.08 0.00 -0.00 -0.00 0.13 -0.10 -0.10 11 1 -0.12 -0.12 0.19 0.00 0.00 -0.00 0.07 0.07 -0.11 12 1 0.06 -0.19 0.02 -0.00 0.00 -0.00 -0.06 0.24 -0.03 13 1 0.35 -0.22 -0.29 -0.00 0.00 0.01 -0.19 0.13 0.16 14 8 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.01 -0.04 0.04 15 1 0.07 0.23 -0.04 -0.00 0.00 0.00 0.15 0.43 -0.09 16 1 0.25 0.34 0.09 0.03 0.02 0.01 0.38 0.51 0.18 17 6 -0.01 0.00 -0.00 0.03 -0.04 -0.08 0.01 0.01 0.00 18 6 -0.00 -0.00 0.00 0.05 0.04 -0.01 0.01 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.01 -0.02 0.02 0.06 -0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 -0.05 -0.07 -0.02 0.00 0.00 0.00 23 1 -0.01 -0.02 -0.02 0.21 0.45 0.25 -0.01 -0.01 -0.01 24 1 -0.00 -0.00 0.00 0.28 0.19 -0.14 -0.01 -0.01 0.00 25 1 -0.01 0.01 0.01 0.11 -0.10 -0.25 -0.00 0.00 0.00 26 1 0.01 0.01 0.00 -0.13 -0.25 -0.11 -0.01 -0.01 -0.00 27 1 0.01 0.02 -0.02 -0.40 -0.23 0.24 -0.02 -0.01 0.01 28 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 29 1 -0.01 0.01 0.02 -0.03 -0.00 0.24 0.02 0.00 -0.12 30 1 -0.13 0.05 -0.28 0.08 0.10 -0.07 0.15 -0.01 0.13 61 62 63 A A A Frequencies -- 1407.6608 1430.1822 1485.5843 Red. masses -- 1.4532 1.5093 2.1234 Frc consts -- 1.6966 1.8188 2.7611 IR Inten -- 43.2747 22.6960 13.6567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 0.12 0.12 -0.05 -0.03 -0.01 0.04 2 6 0.10 -0.12 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.01 4 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 5 6 0.02 -0.05 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 6 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 7 6 -0.03 0.01 0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.00 8 6 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.05 -0.19 0.02 0.00 -0.00 0.01 -0.01 -0.01 0.01 10 1 0.17 -0.13 -0.13 -0.01 0.01 0.01 -0.04 0.02 0.04 11 1 0.08 0.08 -0.13 -0.01 -0.01 0.01 -0.04 -0.04 0.06 12 1 -0.03 0.17 -0.05 0.01 -0.02 0.00 0.00 -0.04 0.02 13 1 -0.06 0.05 0.04 0.01 -0.00 -0.00 -0.02 0.01 0.03 14 8 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.09 -0.24 0.05 -0.02 -0.03 0.02 0.01 0.01 -0.00 16 1 -0.36 0.56 -0.11 0.22 -0.03 0.09 -0.05 0.04 -0.02 17 6 -0.02 -0.00 -0.00 -0.04 -0.02 -0.01 0.07 -0.05 -0.13 18 6 -0.01 -0.00 0.01 -0.02 -0.00 0.02 0.03 0.08 0.05 19 6 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.09 -0.10 0.01 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 -0.04 -0.11 21 6 0.00 0.01 0.00 0.02 0.03 0.00 0.08 0.10 0.01 22 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.08 -0.05 0.04 23 1 -0.00 -0.00 -0.00 0.01 0.06 0.03 0.02 0.16 0.16 24 1 -0.01 -0.00 0.01 -0.03 -0.00 0.04 -0.28 -0.12 0.23 25 1 -0.01 0.01 0.02 -0.03 0.04 0.09 -0.23 0.22 0.54 26 1 0.02 0.03 0.01 0.07 0.14 0.06 0.10 0.33 0.23 27 1 0.04 0.03 -0.02 0.09 0.07 -0.04 -0.13 -0.01 0.15 28 8 -0.01 -0.00 -0.01 -0.02 -0.04 -0.04 -0.00 0.00 0.00 29 1 -0.01 -0.01 0.11 -0.07 -0.02 0.56 -0.00 -0.00 -0.00 30 1 -0.38 -0.01 -0.33 -0.35 -0.38 0.50 0.17 0.16 -0.11 64 65 66 A A A Frequencies -- 1487.2550 1529.7090 1531.6194 Red. masses -- 2.0869 2.1605 2.2239 Frc consts -- 2.7197 2.9786 3.0738 IR Inten -- 10.5471 7.5512 11.3598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.03 0.04 -0.00 2 6 0.00 -0.05 0.02 -0.02 0.02 0.01 0.00 -0.00 0.00 3 6 0.07 0.08 -0.12 0.07 -0.11 -0.03 -0.01 0.01 0.01 4 6 0.02 -0.09 0.02 -0.08 0.01 0.09 0.01 -0.00 -0.01 5 6 -0.07 0.10 0.04 -0.01 0.14 -0.05 0.00 -0.02 0.01 6 6 0.06 0.07 -0.10 0.06 -0.08 -0.03 -0.01 0.01 0.00 7 6 0.07 -0.11 -0.02 -0.10 0.04 0.10 0.01 -0.01 -0.01 8 6 -0.07 0.04 0.06 0.01 0.10 -0.05 -0.00 -0.01 0.01 9 1 -0.03 -0.18 0.11 0.14 -0.44 0.04 -0.02 0.06 -0.01 10 1 -0.28 0.12 0.27 0.31 -0.26 -0.23 -0.04 0.04 0.03 11 1 -0.29 -0.29 0.46 0.06 -0.11 -0.01 -0.01 0.02 -0.00 12 1 0.02 -0.35 0.13 0.13 -0.47 0.06 -0.02 0.07 -0.01 13 1 -0.16 0.02 0.16 0.28 -0.26 -0.20 -0.04 0.04 0.03 14 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 16 1 -0.13 0.31 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 17 6 -0.01 0.01 0.02 -0.01 -0.01 -0.00 -0.09 -0.11 -0.01 18 6 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.08 0.02 -0.08 19 6 0.01 0.01 -0.00 0.00 0.02 0.01 0.04 0.12 0.09 20 6 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.07 -0.08 -0.00 21 6 -0.01 -0.01 -0.00 0.02 0.01 -0.01 0.12 0.06 -0.09 22 6 0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 0.08 0.08 23 1 -0.00 -0.02 -0.02 -0.03 -0.04 -0.01 -0.21 -0.33 -0.12 24 1 0.03 0.01 -0.03 -0.06 -0.04 0.03 -0.38 -0.26 0.19 25 1 0.03 -0.03 -0.07 -0.02 -0.01 0.01 -0.09 -0.09 0.02 26 1 -0.01 -0.04 -0.03 -0.03 -0.05 -0.02 -0.22 -0.39 -0.16 27 1 0.02 0.00 -0.02 -0.05 -0.04 0.02 -0.35 -0.25 0.15 28 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 29 1 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.07 30 1 -0.07 -0.02 -0.03 0.03 0.01 0.03 0.00 0.01 0.03 67 68 69 A A A Frequencies -- 1620.3562 1621.1363 1639.5094 Red. masses -- 5.2567 5.3983 5.3989 Frc consts -- 8.1318 8.3589 8.5503 IR Inten -- 0.5126 0.4340 1.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 -0.01 2 6 -0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.02 0.01 3 6 0.14 0.13 -0.22 0.01 0.01 -0.02 0.11 -0.18 -0.04 4 6 -0.14 -0.00 0.16 -0.01 -0.00 0.01 -0.18 0.20 0.12 5 6 0.06 0.14 -0.13 0.00 0.01 -0.01 0.10 -0.26 -0.00 6 6 -0.17 -0.16 0.26 -0.01 -0.01 0.02 -0.07 0.12 0.02 7 6 0.13 0.04 -0.17 0.01 0.00 -0.01 0.16 -0.19 -0.10 8 6 -0.04 -0.16 0.12 -0.00 -0.01 0.01 -0.11 0.28 -0.00 9 1 -0.14 0.26 0.04 -0.01 0.02 0.00 0.05 -0.40 0.13 10 1 -0.11 0.23 0.02 -0.01 0.02 -0.00 -0.23 0.08 0.23 11 1 0.23 0.24 -0.37 0.02 0.02 -0.03 -0.08 0.12 0.05 12 1 0.15 -0.17 -0.09 0.01 -0.02 -0.01 -0.02 0.32 -0.12 13 1 0.18 -0.24 -0.10 0.01 -0.02 -0.01 0.28 -0.12 -0.26 14 8 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.10 0.21 0.01 -0.02 0.02 -0.01 -0.03 -0.01 -0.00 17 6 -0.01 0.01 0.02 0.11 -0.11 -0.26 0.02 0.02 -0.00 18 6 0.01 -0.00 -0.01 -0.13 -0.00 0.16 -0.03 -0.02 0.01 19 6 -0.00 0.01 0.01 0.03 -0.13 -0.17 0.02 0.03 0.00 20 6 0.01 -0.01 -0.02 -0.13 0.13 0.30 -0.01 -0.01 0.00 21 6 -0.01 0.00 0.01 0.12 -0.02 -0.18 0.03 0.02 -0.01 22 6 -0.00 -0.01 -0.01 0.00 0.14 0.16 -0.02 -0.03 -0.01 23 1 0.01 0.02 0.00 -0.19 -0.24 -0.03 0.01 0.04 0.03 24 1 0.01 0.01 0.00 -0.14 -0.20 -0.04 -0.03 -0.01 0.02 25 1 -0.01 0.01 0.03 0.19 -0.17 -0.43 -0.01 -0.02 -0.00 26 1 -0.01 -0.01 0.00 0.18 0.17 -0.04 -0.01 -0.03 -0.02 27 1 -0.01 -0.01 0.00 0.22 0.21 -0.03 0.04 0.02 -0.03 28 8 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 29 1 -0.00 0.01 -0.01 -0.01 -0.01 0.04 -0.00 0.01 -0.02 30 1 -0.02 -0.01 -0.01 0.14 0.12 -0.04 0.03 0.01 0.02 70 71 72 A A A Frequencies -- 1642.5474 2985.8142 3015.5284 Red. masses -- 5.4182 1.0832 1.0845 Frc consts -- 8.6127 5.6896 5.8105 IR Inten -- 3.4350 50.5169 50.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.00 0.03 -0.07 -0.03 0.01 -0.01 -0.01 2 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.03 0.00 -0.08 3 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.02 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.01 -0.05 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 10 1 -0.03 0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.04 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.00 0.00 0.07 0.02 -0.16 -0.34 -0.08 0.92 17 6 -0.15 -0.17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.23 0.19 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.15 -0.22 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.09 0.10 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.20 -0.17 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.16 0.24 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 -0.11 -0.32 -0.23 -0.00 0.00 0.00 0.00 0.00 -0.00 24 1 0.24 0.10 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.09 0.12 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 0.06 0.25 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.33 -0.16 0.24 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 28 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 1 -0.00 -0.00 0.04 0.00 0.00 -0.01 0.00 -0.00 0.00 30 1 0.01 -0.00 0.04 -0.43 0.80 0.37 -0.08 0.14 0.07 73 74 75 A A A Frequencies -- 3152.4865 3158.9627 3163.0974 Red. masses -- 1.0873 1.0861 1.0872 Frc consts -- 6.3665 6.3857 6.4087 IR Inten -- 9.5072 4.5198 1.5578 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 -0.01 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.01 -0.04 0.03 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.04 0.00 -0.04 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.44 -0.00 0.51 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.08 0.44 -0.29 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.21 -0.33 -0.08 0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.20 -0.00 0.23 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.01 0.07 -0.05 0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 0.00 0.01 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.05 -0.06 0.00 -0.00 -0.00 0.00 0.02 0.02 19 6 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.01 20 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.04 0.04 -0.00 21 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.04 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 23 1 0.02 0.00 -0.02 0.00 0.00 -0.00 0.08 0.01 -0.10 24 1 0.00 0.08 0.08 -0.00 -0.00 -0.00 0.01 0.43 0.48 25 1 -0.12 -0.13 0.00 0.00 0.00 0.00 -0.42 -0.47 0.01 26 1 0.27 0.02 -0.31 -0.00 -0.00 0.00 0.16 0.02 -0.18 27 1 -0.01 0.60 0.64 -0.00 0.00 0.00 0.00 -0.22 -0.24 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 76 77 78 A A A Frequencies -- 3165.1670 3172.8864 3174.3869 Red. masses -- 1.0878 1.0916 1.0916 Frc consts -- 6.4211 6.4746 6.4810 IR Inten -- 2.1171 29.5135 27.2187 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 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 5 6 0.04 -0.00 -0.04 0.00 -0.00 -0.00 -0.03 -0.00 0.04 6 6 -0.02 0.03 0.01 -0.00 0.00 0.00 -0.02 0.03 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 8 6 -0.03 -0.00 0.04 0.00 -0.00 -0.00 -0.02 0.00 0.03 9 1 0.36 0.00 -0.42 -0.00 0.00 0.00 0.27 0.00 -0.31 10 1 -0.01 -0.05 0.03 -0.00 -0.00 0.00 0.08 0.46 -0.30 11 1 0.25 -0.39 -0.10 0.00 -0.00 -0.00 0.21 -0.34 -0.08 12 1 -0.43 -0.00 0.49 -0.00 -0.00 0.00 0.35 0.00 -0.40 13 1 0.03 0.16 -0.10 0.00 0.00 -0.00 -0.04 -0.19 0.13 14 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 0.10 0.01 -0.12 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.42 0.46 0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 0.18 0.20 -0.01 0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 -0.43 -0.04 0.49 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.19 0.20 0.00 0.00 0.00 28 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3184.5995 3185.0046 3193.7759 Red. masses -- 1.0961 1.0952 1.0939 Frc consts -- 6.5495 6.5459 6.5743 IR Inten -- 22.6946 29.2488 8.5134 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 -0.01 -0.03 0.02 -0.01 -0.06 0.04 5 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.03 6 6 -0.00 0.01 0.00 0.03 -0.05 -0.01 -0.01 0.02 0.00 7 6 0.00 0.01 -0.00 -0.01 -0.04 0.03 0.00 0.01 -0.01 8 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 0.00 -0.00 9 1 -0.02 0.00 0.03 0.16 -0.00 -0.19 -0.04 -0.00 0.04 10 1 -0.01 -0.07 0.04 0.09 0.50 -0.33 -0.02 -0.12 0.08 11 1 0.04 -0.07 -0.02 -0.32 0.51 0.13 0.12 -0.19 -0.05 12 1 0.02 0.00 -0.02 -0.12 -0.00 0.14 0.26 0.00 -0.29 13 1 -0.01 -0.04 0.03 0.06 0.30 -0.20 0.13 0.72 -0.47 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.03 -0.00 0.04 -0.00 -0.00 0.01 0.00 0.00 -0.00 20 6 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 21 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.12 0.01 -0.14 0.02 0.00 -0.02 0.00 0.00 -0.00 24 1 0.00 0.22 0.25 0.00 0.03 0.04 -0.00 -0.00 -0.00 25 1 0.46 0.51 -0.01 0.06 0.07 -0.00 -0.00 -0.00 0.00 26 1 0.37 0.03 -0.43 0.05 0.00 -0.06 -0.00 -0.00 0.00 27 1 -0.00 -0.12 -0.13 -0.00 -0.02 -0.02 0.00 0.00 0.00 28 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 3201.5034 3784.8471 3814.4256 Red. masses -- 1.0924 1.0656 1.0666 Frc consts -- 6.5969 8.9934 9.1438 IR Inten -- 4.7380 81.8923 59.4104 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 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.03 15 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.88 -0.14 0.45 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.05 0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 -0.62 -0.07 0.72 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.17 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.06 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.03 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 28 8 0.00 0.00 0.00 -0.04 -0.04 -0.00 0.00 0.00 0.00 29 1 -0.00 0.00 0.00 0.72 0.69 0.05 -0.01 -0.01 -0.00 30 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2360.936276 4225.781845 5329.924833 X 0.999932 0.003932 -0.010996 Y -0.003824 0.999945 0.009788 Z 0.011034 -0.009745 0.999892 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03669 0.02050 0.01625 Rotational constants (GHZ): 0.76442 0.42708 0.33861 Zero-point vibrational energy 646762.6 (Joules/Mol) 154.57998 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.15 49.53 60.06 132.95 158.45 (Kelvin) 288.69 320.57 333.03 379.67 412.37 442.92 539.62 583.23 593.53 597.28 615.88 728.93 747.20 843.95 912.74 914.27 931.79 1021.58 1025.59 1028.14 1089.15 1131.32 1165.18 1232.61 1233.88 1237.77 1330.13 1347.50 1377.35 1419.00 1420.55 1446.54 1446.64 1466.02 1466.67 1482.90 1506.13 1510.36 1530.43 1588.10 1593.87 1696.08 1697.64 1716.01 1721.60 1728.12 1733.94 1772.99 1794.62 1866.74 1912.91 1924.56 1948.06 1958.74 1973.21 2025.31 2057.71 2137.42 2139.83 2200.91 2203.66 2331.33 2332.45 2358.89 2363.26 4295.92 4338.67 4535.72 4545.04 4550.99 4553.97 4565.08 4567.23 4581.93 4582.51 4595.13 4606.25 5445.55 5488.11 Zero-point correction= 0.246339 (Hartree/Particle) Thermal correction to Energy= 0.260202 Thermal correction to Enthalpy= 0.261146 Thermal correction to Gibbs Free Energy= 0.204260 Sum of electronic and zero-point Energies= -692.328961 Sum of electronic and thermal Energies= -692.315098 Sum of electronic and thermal Enthalpies= -692.314154 Sum of electronic and thermal Free Energies= -692.371040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.279 54.614 119.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.342 Vibrational 161.502 48.653 45.398 Vibration 1 0.594 1.984 5.830 Vibration 2 0.594 1.983 5.557 Vibration 3 0.594 1.980 5.175 Vibration 4 0.602 1.955 3.608 Vibration 5 0.606 1.941 3.267 Vibration 6 0.638 1.839 2.127 Vibration 7 0.648 1.806 1.936 Vibration 8 0.653 1.793 1.868 Vibration 9 0.670 1.739 1.636 Vibration 10 0.684 1.699 1.494 Vibration 11 0.698 1.659 1.374 Vibration 12 0.746 1.523 1.059 Vibration 13 0.770 1.459 0.943 Vibration 14 0.776 1.443 0.918 Vibration 15 0.779 1.437 0.909 Vibration 16 0.790 1.409 0.865 Vibration 17 0.862 1.235 0.642 Vibration 18 0.874 1.207 0.612 Vibration 19 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.111416D-93 -93.953054 -216.334902 Total V=0 0.226392D+20 19.354861 44.566214 Vib (Bot) 0.346631-108 -108.460133 -249.738686 Vib (Bot) 1 0.690347D+01 0.839068 1.932025 Vib (Bot) 2 0.601290D+01 0.779084 1.793908 Vib (Bot) 3 0.495598D+01 0.695129 1.600594 Vib (Bot) 4 0.222407D+01 0.347148 0.799339 Vib (Bot) 5 0.185972D+01 0.269448 0.620427 Vib (Bot) 6 0.993517D+00 -0.002825 -0.006504 Vib (Bot) 7 0.886729D+00 -0.052209 -0.120215 Vib (Bot) 8 0.850362D+00 -0.070396 -0.162093 Vib (Bot) 9 0.734627D+00 -0.133933 -0.308393 Vib (Bot) 10 0.668454D+00 -0.174928 -0.402787 Vib (Bot) 11 0.615012D+00 -0.211116 -0.486114 Vib (Bot) 12 0.483741D+00 -0.315387 -0.726206 Vib (Bot) 13 0.437955D+00 -0.358571 -0.825639 Vib (Bot) 14 0.428066D+00 -0.368489 -0.848478 Vib (Bot) 15 0.424547D+00 -0.372074 -0.856733 Vib (Bot) 16 0.407663D+00 -0.389699 -0.897316 Vib (Bot) 17 0.322489D+00 -0.491485 -1.131686 Vib (Bot) 18 0.310999D+00 -0.507241 -1.167965 Vib (Bot) 19 0.258069D+00 -0.588264 -1.354527 Vib (V=0) 0.704339D+05 4.847782 11.162431 Vib (V=0) 1 0.742156D+01 0.870495 2.004389 Vib (V=0) 2 0.653366D+01 0.815156 1.876967 Vib (V=0) 3 0.548114D+01 0.738871 1.701312 Vib (V=0) 4 0.277958D+01 0.443979 1.022300 Vib (V=0) 5 0.242576D+01 0.384849 0.886146 Vib (V=0) 6 0.161224D+01 0.207429 0.477624 Vib (V=0) 7 0.151798D+01 0.181267 0.417382 Vib (V=0) 8 0.148647D+01 0.172155 0.396402 Vib (V=0) 9 0.138864D+01 0.142589 0.328323 Vib (V=0) 10 0.133476D+01 0.125405 0.288755 Vib (V=0) 11 0.129262D+01 0.111469 0.256668 Vib (V=0) 12 0.119570D+01 0.077624 0.178736 Vib (V=0) 13 0.116468D+01 0.066208 0.152450 Vib (V=0) 14 0.115821D+01 0.063787 0.146876 Vib (V=0) 15 0.115593D+01 0.062930 0.144903 Vib (V=0) 16 0.114513D+01 0.058854 0.135515 Vib (V=0) 17 0.109498D+01 0.039406 0.090735 Vib (V=0) 18 0.108883D+01 0.036960 0.085104 Vib (V=0) 19 0.106267D+01 0.026399 0.060786 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090377 18.628781 Rotational 0.261037D+07 6.416702 14.775002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003693 0.000000883 -0.000004601 2 6 -0.000003788 -0.000004549 -0.000003099 3 6 0.000002642 -0.000003591 0.000000149 4 6 -0.000000475 0.000000540 0.000003728 5 6 -0.000003771 -0.000002747 0.000002314 6 6 -0.000002610 -0.000006403 0.000000793 7 6 -0.000003543 -0.000003213 0.000003263 8 6 -0.000007847 0.000000735 -0.000004341 9 1 -0.000003117 -0.000000477 -0.000002361 10 1 -0.000006365 -0.000004690 -0.000000266 11 1 -0.000004721 -0.000007008 0.000002293 12 1 -0.000001271 -0.000005317 0.000003659 13 1 0.000000371 -0.000001021 0.000000761 14 8 -0.000000897 0.000002541 -0.000001811 15 1 -0.000002588 0.000002141 -0.000001194 16 1 -0.000001406 0.000002429 -0.000002069 17 6 0.000007334 0.000008336 0.000000033 18 6 0.000000830 -0.000001524 -0.000005725 19 6 -0.000002879 0.000000761 0.000000760 20 6 0.000003203 0.000003699 0.000000307 21 6 0.000004656 -0.000002979 0.000001231 22 6 -0.000002969 -0.000001004 0.000003801 23 1 0.000004013 0.000000592 0.000002728 24 1 0.000002998 -0.000001800 0.000003490 25 1 0.000002737 0.000000446 0.000001411 26 1 0.000001653 0.000003506 -0.000002876 27 1 0.000001829 0.000004530 -0.000002873 28 8 0.000006738 0.000005227 -0.000000211 29 1 0.000001299 0.000005300 0.000001591 30 1 0.000004251 0.000004659 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008336 RMS 0.000003412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007188 RMS 0.000001397 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00186 0.00220 0.00340 0.00367 0.00868 Eigenvalues --- 0.01554 0.01639 0.01699 0.01710 0.01732 Eigenvalues --- 0.01740 0.02051 0.02065 0.02327 0.02338 Eigenvalues --- 0.02452 0.02458 0.02645 0.02654 0.02838 Eigenvalues --- 0.02858 0.02903 0.02917 0.04828 0.05161 Eigenvalues --- 0.06253 0.06769 0.06903 0.07648 0.10817 Eigenvalues --- 0.10840 0.11333 0.11403 0.11820 0.11878 Eigenvalues --- 0.12352 0.12359 0.12724 0.12751 0.14827 Eigenvalues --- 0.16106 0.16182 0.17724 0.18865 0.19094 Eigenvalues --- 0.19216 0.19430 0.19564 0.19567 0.19723 Eigenvalues --- 0.19950 0.20671 0.21534 0.26716 0.27859 Eigenvalues --- 0.27882 0.29322 0.30189 0.31087 0.31726 Eigenvalues --- 0.35097 0.35227 0.35317 0.35427 0.35469 Eigenvalues --- 0.35516 0.35611 0.35715 0.35735 0.36164 Eigenvalues --- 0.36276 0.36808 0.40666 0.40688 0.40925 Eigenvalues --- 0.41160 0.45657 0.45761 0.45802 0.45869 Eigenvalues --- 0.50130 0.50229 0.51748 0.52352 Angle between quadratic step and forces= 76.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93103 0.00001 0.00000 0.00002 0.00002 2.93105 R2 2.85444 0.00000 0.00000 0.00000 0.00000 2.85444 R3 2.68761 0.00001 0.00000 0.00001 0.00001 2.68762 R4 2.07420 -0.00000 0.00000 -0.00001 -0.00001 2.07419 R5 2.86154 0.00000 0.00000 0.00001 0.00001 2.86155 R6 2.71515 0.00000 0.00000 0.00000 0.00000 2.71516 R7 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R8 2.64070 0.00000 0.00000 0.00001 0.00001 2.64071 R9 2.63877 -0.00000 0.00000 -0.00001 -0.00001 2.63876 R10 2.62914 0.00000 0.00000 -0.00000 -0.00000 2.62914 R11 2.04484 0.00000 0.00000 -0.00000 -0.00000 2.04484 R12 2.63055 0.00000 0.00000 0.00001 0.00001 2.63056 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R14 2.62942 -0.00000 0.00000 -0.00001 -0.00001 2.62941 R15 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 R16 2.62890 0.00000 0.00000 0.00001 0.00001 2.62891 R17 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R18 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R19 1.82303 0.00000 0.00000 0.00000 0.00000 1.82303 R20 2.63856 0.00001 0.00000 0.00002 0.00002 2.63858 R21 2.63541 -0.00000 0.00000 -0.00002 -0.00002 2.63540 R22 2.62849 -0.00000 0.00000 -0.00001 -0.00001 2.62848 R23 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R24 2.63074 0.00000 0.00000 0.00001 0.00001 2.63075 R25 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R26 2.62968 -0.00000 0.00000 -0.00001 -0.00001 2.62967 R27 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R28 2.63042 0.00000 0.00000 0.00001 0.00001 2.63043 R29 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R30 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R31 1.82664 0.00000 0.00000 0.00000 0.00000 1.82664 A1 1.97670 0.00000 0.00000 0.00001 0.00001 1.97671 A2 1.93530 0.00000 0.00000 0.00002 0.00002 1.93532 A3 1.83517 -0.00000 0.00000 -0.00001 -0.00001 1.83516 A4 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A5 1.89060 -0.00000 0.00000 -0.00001 -0.00001 1.89059 A6 1.90541 -0.00000 0.00000 -0.00001 -0.00001 1.90541 A7 2.01987 0.00000 0.00000 -0.00001 -0.00001 2.01986 A8 1.81103 0.00000 0.00000 0.00000 0.00000 1.81104 A9 1.86205 0.00000 0.00000 0.00001 0.00001 1.86207 A10 1.96222 -0.00000 0.00000 -0.00001 -0.00001 1.96222 A11 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A12 1.91045 -0.00000 0.00000 -0.00000 -0.00000 1.91045 A13 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A14 2.08760 -0.00000 0.00000 -0.00001 -0.00001 2.08760 A15 2.07080 0.00000 0.00000 0.00000 0.00000 2.07081 A16 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A17 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A18 2.08744 0.00000 0.00000 0.00001 0.00001 2.08744 A19 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A20 2.08879 0.00000 0.00000 0.00001 0.00001 2.08879 A21 2.09500 -0.00000 0.00000 -0.00001 -0.00001 2.09500 A22 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A23 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A24 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A25 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A26 2.09724 -0.00000 0.00000 0.00000 0.00000 2.09724 A27 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A28 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A29 2.08638 0.00000 0.00000 0.00001 0.00001 2.08638 A30 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A31 1.89992 0.00000 0.00000 0.00001 0.00001 1.89992 A32 2.08492 -0.00000 0.00000 -0.00002 -0.00002 2.08490 A33 2.12280 0.00000 0.00000 0.00001 0.00001 2.12281 A34 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 A35 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A36 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A37 2.08651 -0.00000 0.00000 0.00000 0.00000 2.08652 A38 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A39 2.09119 0.00000 0.00000 0.00001 0.00001 2.09120 A40 2.09728 -0.00000 0.00000 -0.00001 -0.00001 2.09727 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A43 2.09872 -0.00000 0.00000 -0.00001 -0.00001 2.09872 A44 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A45 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A46 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A47 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A48 2.08366 0.00000 0.00000 0.00001 0.00001 2.08367 A49 2.09793 -0.00000 0.00000 -0.00001 -0.00001 2.09793 A50 1.85936 0.00000 0.00000 0.00002 0.00002 1.85938 D1 1.02619 0.00000 0.00000 0.00018 0.00018 1.02637 D2 -3.09895 0.00000 0.00000 0.00017 0.00017 -3.09878 D3 -1.08196 0.00000 0.00000 0.00017 0.00017 -1.08179 D4 -1.13876 0.00000 0.00000 0.00016 0.00016 -1.13860 D5 1.01929 0.00000 0.00000 0.00015 0.00015 1.01943 D6 3.03628 0.00000 0.00000 0.00015 0.00015 3.03643 D7 3.08723 0.00000 0.00000 0.00016 0.00016 3.08739 D8 -1.03791 0.00000 0.00000 0.00015 0.00015 -1.03775 D9 0.97908 0.00000 0.00000 0.00016 0.00016 0.97924 D10 1.40997 -0.00000 0.00000 -0.00011 -0.00011 1.40986 D11 -1.72151 -0.00000 0.00000 -0.00011 -0.00011 -1.72162 D12 -2.69856 0.00000 0.00000 -0.00008 -0.00008 -2.69864 D13 0.45314 0.00000 0.00000 -0.00009 -0.00009 0.45305 D14 -0.61858 -0.00000 0.00000 -0.00009 -0.00009 -0.61867 D15 2.53313 -0.00000 0.00000 -0.00010 -0.00010 2.53303 D16 -0.85644 0.00000 0.00000 -0.00019 -0.00019 -0.85663 D17 -3.05481 -0.00000 0.00000 -0.00022 -0.00022 -3.05503 D18 1.15749 -0.00000 0.00000 -0.00020 -0.00020 1.15729 D19 1.38238 0.00000 0.00000 0.00002 0.00002 1.38240 D20 -1.76429 -0.00000 0.00000 -0.00001 -0.00001 -1.76430 D21 -0.69436 -0.00000 0.00000 0.00002 0.00002 -0.69433 D22 2.44216 -0.00000 0.00000 -0.00001 -0.00001 2.44215 D23 -2.80965 0.00000 0.00000 0.00003 0.00003 -2.80962 D24 0.32686 0.00000 0.00000 -0.00000 -0.00000 0.32686 D25 -2.98880 -0.00000 0.00000 -0.00003 -0.00003 -2.98884 D26 -0.79357 0.00000 0.00000 -0.00004 -0.00004 -0.79361 D27 1.31193 -0.00000 0.00000 -0.00005 -0.00005 1.31189 D28 -3.13780 -0.00000 0.00000 -0.00003 -0.00003 -3.13782 D29 0.00846 -0.00000 0.00000 -0.00003 -0.00003 0.00843 D30 0.00883 0.00000 0.00000 0.00001 0.00001 0.00883 D31 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D32 3.13402 0.00000 0.00000 0.00004 0.00004 3.13405 D33 -0.00677 0.00000 0.00000 0.00003 0.00003 -0.00673 D34 -0.01250 0.00000 0.00000 0.00001 0.00001 -0.01249 D35 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12991 D36 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D37 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D38 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D39 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D40 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00571 D41 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D42 3.13676 -0.00000 0.00000 -0.00001 -0.00001 3.13676 D43 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D44 0.00208 0.00000 0.00000 0.00002 0.00002 0.00210 D45 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D46 3.13697 0.00000 0.00000 0.00001 0.00001 3.13699 D47 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D48 0.00714 -0.00000 0.00000 -0.00002 -0.00002 0.00712 D49 -3.13526 -0.00000 0.00000 -0.00001 -0.00001 -3.13528 D50 -3.14114 -0.00000 0.00000 -0.00001 -0.00001 -3.14115 D51 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00037 D52 -3.11880 -0.00000 0.00000 -0.00002 -0.00002 -3.11882 D53 0.03213 -0.00000 0.00000 -0.00002 -0.00002 0.03211 D54 0.01296 -0.00000 0.00000 -0.00001 -0.00001 0.01294 D55 -3.11930 -0.00000 0.00000 -0.00002 -0.00002 -3.11931 D56 3.12587 0.00000 0.00000 0.00002 0.00002 3.12589 D57 -0.02339 -0.00000 0.00000 -0.00000 -0.00000 -0.02339 D58 -0.00566 0.00000 0.00000 0.00002 0.00002 -0.00565 D59 3.12826 -0.00000 0.00000 -0.00001 -0.00001 3.12825 D60 -0.01029 -0.00000 0.00000 -0.00001 -0.00001 -0.01030 D61 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14011 D62 3.12197 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D63 -0.00786 0.00000 0.00000 0.00002 0.00002 -0.00784 D64 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D65 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13341 D66 3.12998 0.00000 0.00000 0.00000 0.00000 3.12999 D67 -0.00363 -0.00000 0.00000 -0.00001 -0.00001 -0.00365 D68 0.00704 -0.00000 0.00000 -0.00002 -0.00002 0.00702 D69 -3.13445 -0.00000 0.00000 -0.00000 -0.00000 -3.13445 D70 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D71 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D72 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D73 -3.13814 0.00000 0.00000 0.00002 0.00002 -3.13812 D74 3.13721 -0.00000 0.00000 -0.00002 -0.00002 3.13720 D75 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.389951D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.551 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5105 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4222 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4368 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R12 R(5,6) 1.392 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9647 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3946 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3909 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0851 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3921 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0837 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3916 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.392 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0838 -DE/DX = 0.0 ! ! R30 R(22,23) 1.0816 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9666 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.2564 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.8847 -DE/DX = 0.0 ! ! A3 A(2,1,30) 105.1476 -DE/DX = 0.0 ! ! A4 A(17,1,28) 109.8631 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.3233 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.1721 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.73 -DE/DX = 0.0 ! ! A8 A(1,2,14) 103.7647 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.6878 -DE/DX = 0.0 ! ! A10 A(3,2,14) 112.4272 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.4834 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.4609 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.7401 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.6109 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.6483 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5767 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.8215 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.6013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2866 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.6786 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0348 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.5767 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1988 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.2234 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.031 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1627 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.8052 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.877 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5405 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.5825 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.8572 -DE/DX = 0.0 ! ! A32 A(1,17,18) 119.4571 -DE/DX = 0.0 ! ! A33 A(1,17,22) 121.6273 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.9131 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.7447 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.7046 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.5485 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.015 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.8164 -DE/DX = 0.0 ! ! A40 A(20,19,26) 120.1652 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.5571 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.1933 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.248 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.355 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.003 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.642 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.4107 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.3851 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.2027 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.5333 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 58.7965 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -177.5566 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) -61.9916 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -65.2461 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) 58.4009 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 173.9658 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 176.8854 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) -59.4676 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) 56.0973 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 80.7855 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) -98.6353 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) -154.6163 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) 25.963 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) -35.4418 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) 145.1375 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -49.0703 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) -175.028 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 66.3191 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 79.2045 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -101.0864 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -39.7837 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 139.9253 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -160.9812 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 18.7278 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -171.2459 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) -45.468 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) 75.1683 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.7825 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 0.4847 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.5057 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -179.2271 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.5659 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) -0.3877 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.7161 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 179.3303 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.0102 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 179.9602 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 179.7436 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) -0.3064 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.3269 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.943 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.7232 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) 0.1071 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.1192 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.4962 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.7353 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.1199 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.4091 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.6373 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) -179.9741 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.0205 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) -178.6942 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) 1.841 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) 0.7423 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) -178.7224 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) 179.0992 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) -1.34 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) -0.3246 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) 179.2362 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.5899 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) -179.9159 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) 178.8757 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) -0.4503 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 0.0112 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) -179.5318 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) 179.3348 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) -0.2082 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) 0.4034 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) -179.5908 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) 179.9462 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) -0.0481 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) -0.2451 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -179.8022 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) 179.7491 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) 0.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108588D+01 0.276003D+01 0.920648D+01 x -0.150809D+00 -0.383318D+00 -0.127861D+01 y -0.787031D+00 -0.200043D+01 -0.667272D+01 z 0.732787D+00 0.186256D+01 0.621283D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.207798D+03 0.307925D+02 0.342613D+02 aniso 0.657960D+02 0.974996D+01 0.108483D+02 xx 0.217164D+03 0.321804D+02 0.358055D+02 yx -0.122418D+02 -0.181405D+01 -0.201840D+01 yy 0.204826D+03 0.303521D+02 0.337713D+02 zx 0.121629D+02 0.180236D+01 0.200540D+01 zy 0.328103D+02 0.486199D+01 0.540970D+01 zz 0.201403D+03 0.298449D+02 0.332069D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.10122974 0.84156068 -1.38918578 6 0.88910525 1.84228172 1.35754440 6 3.28618972 2.94249423 2.46746199 6 4.09546945 5.38623049 1.87882630 6 6.31032669 6.34840161 2.91854260 6 7.75021159 4.88333523 4.56174056 6 6.95396560 2.45221239 5.16958389 6 4.73437060 1.49724186 4.13393572 1 4.12087777 -0.39495046 4.62576523 1 8.05286329 1.30184121 6.45880409 1 9.47382317 5.63601737 5.37130964 1 6.91292444 8.24684915 2.44215882 1 2.98817145 6.54616926 0.61004406 8 -1.12269219 3.66111848 1.22889326 1 -1.20276352 4.56402196 2.81059961 1 0.29776201 0.24153299 2.52941298 6 3.06101106 -1.21150348 -1.69252959 6 2.45727577 -3.69095322 -1.02184753 6 4.23922039 -5.61172128 -1.23229122 6 6.64918136 -5.07714086 -2.14174153 6 7.25729518 -2.61448252 -2.83509586 6 5.47696715 -0.69147327 -2.60801656 1 5.95269647 1.21994772 -3.15399730 1 9.12539974 -2.18533606 -3.55659314 1 8.03712063 -6.57193385 -2.32142314 1 3.73922142 -7.52666109 -0.70615359 1 0.57250675 -4.12994570 -0.34396460 8 1.60812652 2.84834868 -3.10356315 1 0.40062898 4.16745836 -2.73138791 1 -0.76076139 0.03401365 -1.81713656 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108588D+01 0.276003D+01 0.920648D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108588D+01 0.276003D+01 0.920648D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.207798D+03 0.307925D+02 0.342613D+02 aniso 0.657960D+02 0.974996D+01 0.108483D+02 xx 0.221062D+03 0.327580D+02 0.364482D+02 yx 0.883648D+00 0.130943D+00 0.145694D+00 yy 0.235667D+03 0.349222D+02 0.388562D+02 zx 0.989917D+01 0.146691D+01 0.163215D+01 zy -0.469416D+01 -0.695603D+00 -0.773963D+00 zz 0.166666D+03 0.246973D+02 0.274794D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\24-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H14O2 R,S-hydrobenzoin (PCM=chloroform)\\0,1\C,0.65 13647957,0.8034392329,-0.0923812606\C,0.3067135648,0.1201667198,1.2567 183396\C,1.4440251211,0.017828733,2.2512204772\C,1.8328851421,1.105420 2193,3.0377621784\C,2.8844263313,0.9856662072,3.9408582358\C,3.5634373 047,-0.2224720766,4.0715634536\C,3.1795822238,-1.3132637947,3.29767654 63\C,2.1250348068,-1.1923041368,2.3984467621\H,1.8281607491,-2.0486727 45,1.8032631157\H,3.6962348548,-2.2604954038,3.397612323\H,4.381593086 ,-0.3144181466,4.7760221434\H,3.174267263,1.8387291647,4.543156055\H,1 .3100321165,2.0485551654,2.9481771071\O,-0.7940150639,0.8940943847,1.7 605198053\H,-0.9808594458,0.6179278647,2.6657708891\H,-0.0378216413,-0 .8918761988,1.017788558\C,1.7640826901,0.1117818497,-0.8441089374\C,1. 4778454717,-1.0267859972,-1.5999428904\C,2.4865049426,-1.7003684071,-2 .2808243243\C,3.7969508187,-1.2340451933,-2.2234459682\C,4.0876786658, -0.0930195194,-1.4818267916\C,3.078570925,0.57494506,-0.7940262931\H,3 .3067514174,1.4634481302,-0.2209300479\H,5.1042286931,0.2801559066,-1. 4375901335\H,4.5837042149,-1.7521809904,-2.7589202691\H,2.2471996483,- 2.5817670146,-2.8641399151\H,0.4560970402,-1.3862796482,-1.6647555389\ O,0.978684345,2.1737150905,0.1023416268\H,0.2777574789,2.5484749415,0. 652436132\H,-0.2654763078,0.7334935701,-0.6917747117\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-692.5753\RMSD=3.579e-09\RMSF=3.412e-06\ZeroPoin t=0.2463389\Thermal=0.2602023\ETot=-692.3150977\HTot=-692.3141535\GTot =-692.3710399\Dipole=-0.1508089,-0.7870306,0.732787\DipoleDeriv=0.2976 473,0.0552324,-0.135926,-0.1619338,0.9653315,0.0972024,0.0946644,0.038 4716,0.4748981,0.9636337,-0.243609,-0.0126746,-0.1078786,0.3178499,0.0 567203,-0.2279369,0.2137602,0.5029244,-0.1644588,-0.0213665,0.1950101, -0.0285599,-0.0513882,-0.0632276,0.1071004,-0.017949,0.0212047,-0.0766 625,-0.0577563,0.0237625,-0.062824,0.0290192,0.0074746,0.0133805,-0.02 43291,-0.134297,-0.074227,0.0448496,0.0637738,0.0047941,0.0533774,0.09 74039,0.0817893,0.1076551,-0.0551347,-0.0129489,-0.0278018,0.0948211,- 0.0190395,-0.0365433,0.0065169,0.1103096,0.0229849,-0.070218,-0.047217 9,-0.1041809,0.0657052,-0.0747642,0.0628379,0.0117905,0.0457623,-0.001 9977,-0.0991212,-0.1036231,0.026272,0.0042053,0.0072066,-0.0072327,0.0 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MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 11 hours 53 minutes 1.5 seconds. Elapsed time: 0 days 0 hours 59 minutes 29.5 seconds. File lengths (MBytes): RWF= 728 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 11:03:35 2021.