Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632817/Gau-7912.inp" -scrdir="/scratch/webmo-13362/632817/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7913. 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 25-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 S,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 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 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 162.19184 D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 -180. D9 -180. D10 180. D11 -120. D12 -174.8196 D13 120. D14 -60. D15 113.03304 D16 180. D17 0. D18 0. D19 0. D20 180. D21 180. D22 -180. D23 -180. D24 180. D25 180. D26 -42.35083 D27 60. 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) -60.0 estimate D2E/DX2 ! ! D2 D(17,1,2,14) -180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 60.0 estimate D2E/DX2 ! ! D4 D(28,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(28,1,2,14) 60.0 estimate D2E/DX2 ! ! D6 D(28,1,2,16) -60.0 estimate D2E/DX2 ! ! D7 D(30,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(30,1,2,14) -60.0 estimate D2E/DX2 ! ! D9 D(30,1,2,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 113.033 estimate D2E/DX2 ! ! D11 D(2,1,17,22) -66.967 estimate D2E/DX2 ! ! D12 D(28,1,17,18) -126.967 estimate D2E/DX2 ! ! D13 D(28,1,17,22) 53.033 estimate D2E/DX2 ! ! D14 D(30,1,17,18) -6.967 estimate D2E/DX2 ! ! D15 D(30,1,17,22) 173.033 estimate D2E/DX2 ! ! D16 D(2,1,28,29) -42.3508 estimate D2E/DX2 ! ! D17 D(17,1,28,29) -162.3508 estimate D2E/DX2 ! ! D18 D(30,1,28,29) 77.6492 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 162.1918 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -17.8082 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -77.8082 estimate D2E/DX2 ! ! D22 D(14,2,3,8) 102.1918 estimate D2E/DX2 ! ! D23 D(16,2,3,4) 42.1918 estimate D2E/DX2 ! ! D24 D(16,2,3,8) -137.8082 estimate D2E/DX2 ! ! D25 D(1,2,14,15) -174.8196 estimate D2E/DX2 ! ! D26 D(3,2,14,15) 65.1804 estimate D2E/DX2 ! ! D27 D(16,2,14,15) -54.8196 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 1.731927 0.377289 3.398120 5 6 0 3.074959 0.377289 3.872954 6 6 0 4.137989 -0.000000 3.003000 7 6 0 3.857988 -0.377289 1.658213 8 6 0 2.514956 -0.377289 1.183380 9 1 0 2.300705 -0.665984 0.154374 10 1 0 4.671398 -0.665984 0.992541 11 1 0 5.165651 -0.000000 3.366333 12 1 0 3.289210 0.665984 4.901959 13 1 0 0.918517 0.665984 4.063792 14 8 0 -0.707107 -1.224745 2.040000 15 1 0 -0.785190 -1.181220 3.086188 16 1 0 -0.513831 0.889981 1.903333 17 6 0 0.725963 1.257405 -0.513333 18 6 0 1.964477 1.131963 -1.205827 19 6 0 2.635993 2.295063 -1.680660 20 6 0 2.068994 3.583603 -1.463000 21 6 0 0.830480 3.709045 -0.770507 22 6 0 0.158964 2.545945 -0.295673 23 1 0 -0.788723 2.641931 0.234209 24 1 0 0.396624 4.695011 -0.603958 25 1 0 2.582825 4.473585 -1.826333 26 1 0 3.583680 2.199078 -2.210542 27 1 0 2.398334 0.145997 -1.372376 28 8 0 -1.414214 0.000000 -0.500000 29 1 0 -1.988065 -0.666898 0.073098 30 1 0 0.513831 -0.889981 -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 3.832642 2.567982 1.424500 0.000000 5 C 4.959586 3.878194 2.467306 1.424500 0.000000 6 C 5.112823 4.389000 2.849000 2.467306 1.424500 7 C 4.216170 3.878194 2.467306 2.849000 2.467306 8 C 2.804949 2.567982 1.424500 2.467306 2.849000 9 H 2.400127 2.767081 2.184034 3.454536 3.939000 10 H 4.821891 4.750285 3.454536 3.939000 3.454536 11 H 6.165724 5.479000 3.939000 3.454536 2.184034 12 H 5.940677 4.750285 3.454536 2.184034 1.090000 13 H 4.219196 2.767081 2.184034 1.090000 2.184034 14 O 2.482257 1.500000 2.482257 3.218678 4.497805 15 H 3.396521 2.098214 2.732537 2.976933 4.236590 16 H 2.163046 1.090000 2.163046 2.746028 4.125732 17 C 1.540000 2.514809 2.948875 4.133526 5.052910 18 C 2.567982 3.560909 3.488004 4.671182 5.253257 19 C 3.878194 4.752728 4.540048 5.503563 5.891789 20 C 4.389000 5.112823 5.058418 5.833057 6.305935 21 C 3.878194 4.448050 4.702901 5.412084 6.140033 22 C 2.567982 3.142738 3.697488 4.563047 5.530239 23 H 2.767081 3.050733 3.912738 4.636013 5.770364 24 H 4.750285 5.176581 5.497089 6.036753 6.771923 25 H 5.479000 6.165724 6.028574 6.693174 7.035887 26 H 4.750285 5.634295 5.249853 6.181020 6.370764 27 H 2.767081 3.775613 3.557033 4.822367 5.293845 28 O 1.500000 2.482257 3.838524 5.023534 6.278355 29 H 2.098214 2.559093 4.024876 5.097494 6.415874 30 H 1.090000 2.163046 2.740870 4.151899 5.109939 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 4.658758 3.440010 3.593707 5.507967 15 H 5.063585 4.923872 3.893321 4.287627 5.867127 16 H 4.862177 4.558383 3.361229 3.660805 5.489733 17 C 5.058418 4.146977 2.958303 2.573921 4.640424 18 C 4.870289 3.750460 2.879093 2.279432 3.923373 19 C 5.427704 4.447787 3.919035 3.499652 4.478468 20 C 6.088359 5.350807 4.784441 4.552865 5.555284 21 C 6.239870 5.635833 4.832521 4.707211 6.082916 22 C 5.761573 5.103503 4.035294 3.886654 5.686655 23 H 6.238469 5.721486 4.575031 4.526945 6.428864 24 H 7.003648 6.544210 5.780151 5.739413 7.040083 25 H 6.764167 6.107297 5.709112 5.515248 6.222809 26 H 5.685440 4.656198 4.393011 3.930322 4.432996 27 H 4.710799 3.404245 2.611382 1.731996 3.379196 28 O 6.564904 5.709320 4.291211 3.830451 6.301260 29 H 6.823314 6.064058 4.646913 4.289540 6.722636 30 H 5.025812 3.941178 2.580635 1.873797 4.378805 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 5.266518 3.211424 0.000000 15 H 6.073406 4.828035 2.696384 1.050000 0.000000 16 H 5.932027 4.848201 2.601803 2.127933 2.400553 17 C 6.028574 6.020416 4.619192 3.838524 4.602937 18 C 5.695042 6.267144 5.392593 4.819422 5.597577 19 C 6.094147 6.812596 6.213079 6.116263 6.819961 20 C 6.764167 7.107330 6.354647 6.564904 7.179486 21 C 7.047281 6.890751 5.713004 5.882636 6.434219 22 C 6.705150 6.352014 4.807922 4.519243 5.120564 23 H 7.228040 6.505520 4.635164 4.268339 4.769725 24 H 7.781386 7.410482 6.188160 6.576644 7.038746 25 H 7.324462 7.763165 7.208421 7.631720 8.212990 26 H 6.200009 7.281811 6.987185 6.942660 7.653025 27 H 5.489510 6.358563 5.657930 4.813211 5.636942 28 O 7.631720 7.193531 5.168497 2.907164 3.827753 29 H 7.903531 7.276270 5.113749 2.412623 3.284836 30 H 6.028425 6.151996 4.710015 2.716389 3.697495 16 17 18 19 20 16 H 0.000000 17 C 2.740870 0.000000 18 C 3.983396 1.424500 0.000000 19 C 4.973998 2.467306 1.424500 0.000000 20 C 5.025812 2.849000 2.467306 1.424500 0.000000 21 C 4.111412 2.467306 2.849000 2.467306 1.424500 22 C 2.833814 1.424500 2.467306 2.849000 2.467306 23 H 2.435337 2.184034 3.454536 3.939000 3.454536 24 H 4.646901 3.454536 3.939000 3.454536 2.184034 25 H 6.028425 3.939000 3.454536 2.184034 1.090000 26 H 5.952084 3.454536 2.184034 1.090000 2.184034 27 H 4.445727 2.184034 1.090000 2.184034 3.454536 28 O 2.716389 2.482257 3.632504 4.802650 5.089432 29 H 2.819042 3.378282 4.527046 5.764616 6.073392 30 H 3.059760 2.163046 2.627248 4.047645 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 4.343827 2.999746 2.812490 5.033197 6.143976 29 H 5.273020 3.881764 3.523170 5.907217 7.136206 30 H 4.627861 3.454866 3.811575 5.591402 5.932027 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 O 5.721961 3.913805 0.000000 29 H 6.668822 4.689423 1.050000 0.000000 30 H 4.730586 2.375451 2.127933 2.549456 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 0.609362 1.518580 -0.649153 2 6 0 -0.620625 1.611026 0.272903 3 6 0 -1.452936 0.321227 0.149308 4 6 0 -2.409706 -0.007870 1.152048 5 6 0 -3.179594 -1.200934 1.037722 6 6 0 -2.992712 -2.064902 -0.079343 7 6 0 -2.035942 -1.735806 -1.082083 8 6 0 -1.266054 -0.542741 -0.967758 9 1 0 -0.533952 -0.290923 -1.735035 10 1 0 -1.892944 -2.396897 -1.936840 11 1 0 -3.581815 -2.977812 -0.166823 12 1 0 -3.911696 -1.452753 1.805000 13 1 0 -2.552705 0.653222 2.006805 14 8 0 -1.459458 2.787828 -0.128965 15 1 0 -2.249401 2.903754 0.552982 16 1 0 -0.292545 1.734226 1.305029 17 6 0 1.470563 0.310397 -0.236569 18 6 0 1.597332 -0.806095 -1.112113 19 6 0 2.393944 -1.923664 -0.730473 20 6 0 3.063786 -1.924742 0.526711 21 6 0 2.937016 -0.808251 1.402255 22 6 0 2.140405 0.309319 1.020615 23 1 0 2.043404 1.163636 1.690564 24 1 0 3.449567 -0.809076 2.364227 25 1 0 3.673337 -2.779885 0.818735 26 1 0 2.490945 -2.777982 -1.400422 27 1 0 1.084782 -0.805270 -2.074085 28 8 0 1.420054 2.774878 -0.528768 29 1 0 0.777937 3.605471 -0.511426 30 1 0 0.281282 1.395380 -1.681279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6774781 0.4561985 0.3300180 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 1044.1389303818 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= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 14692107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 711. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1845 529. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1822 710. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -692.528897408 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0062 ********************************************************************** 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 -- -19.14563 -19.13567 -10.24584 -10.24557 -10.20063 Alpha occ. eigenvalues -- -10.19812 -10.19170 -10.19127 -10.19022 -10.18985 Alpha occ. eigenvalues -- -10.18977 -10.18972 -10.18934 -10.18921 -10.18895 Alpha occ. eigenvalues -- -10.18807 -1.01337 -0.98995 -0.86150 -0.85052 Alpha occ. eigenvalues -- -0.79430 -0.75697 -0.75175 -0.74652 -0.71074 Alpha occ. eigenvalues -- -0.64808 -0.62062 -0.60808 -0.59848 -0.57555 Alpha occ. eigenvalues -- -0.53459 -0.52344 -0.50831 -0.49036 -0.47843 Alpha occ. eigenvalues -- -0.47034 -0.46229 -0.44566 -0.44019 -0.43357 Alpha occ. eigenvalues -- -0.42469 -0.41844 -0.41177 -0.38519 -0.37508 Alpha occ. eigenvalues -- -0.36922 -0.36075 -0.35925 -0.35531 -0.34716 Alpha occ. eigenvalues -- -0.33698 -0.29820 -0.29055 -0.26978 -0.26234 Alpha occ. eigenvalues -- -0.25627 -0.24537 Alpha virt. eigenvalues -- -0.04580 -0.03822 -0.02241 -0.01700 -0.00650 Alpha virt. eigenvalues -- 0.00446 0.01037 0.01422 0.02653 0.03244 Alpha virt. eigenvalues -- 0.03486 0.03908 0.04567 0.05314 0.05701 Alpha virt. eigenvalues -- 0.05881 0.06239 0.07268 0.07874 0.08010 Alpha virt. eigenvalues -- 0.09041 0.09335 0.09752 0.10045 0.10072 Alpha virt. eigenvalues -- 0.10643 0.10783 0.11659 0.12286 0.12449 Alpha virt. eigenvalues -- 0.12865 0.13617 0.13660 0.14502 0.14729 Alpha virt. eigenvalues -- 0.14776 0.15283 0.15504 0.16027 0.16297 Alpha virt. eigenvalues -- 0.16514 0.17020 0.17199 0.17573 0.18069 Alpha virt. eigenvalues -- 0.18529 0.18854 0.19276 0.19635 0.19753 Alpha virt. eigenvalues -- 0.20071 0.20523 0.20713 0.20921 0.21267 Alpha virt. eigenvalues -- 0.21582 0.21902 0.22039 0.22154 0.22635 Alpha virt. eigenvalues -- 0.22951 0.23317 0.23642 0.23879 0.24257 Alpha virt. eigenvalues -- 0.24386 0.24875 0.25531 0.25945 0.26240 Alpha virt. eigenvalues -- 0.26546 0.27248 0.27711 0.27983 0.28255 Alpha virt. eigenvalues -- 0.28913 0.29062 0.29858 0.30484 0.31074 Alpha virt. eigenvalues -- 0.31164 0.31386 0.31988 0.32384 0.32799 Alpha virt. eigenvalues -- 0.33255 0.33629 0.34234 0.34950 0.35698 Alpha virt. eigenvalues -- 0.36173 0.36884 0.37640 0.38721 0.40035 Alpha virt. eigenvalues -- 0.43092 0.44467 0.44964 0.45975 0.47338 Alpha virt. eigenvalues -- 0.48029 0.48393 0.49756 0.50270 0.50875 Alpha virt. eigenvalues -- 0.50957 0.51453 0.51484 0.52195 0.52691 Alpha virt. eigenvalues -- 0.52861 0.53508 0.53890 0.54699 0.55290 Alpha virt. eigenvalues -- 0.55820 0.56619 0.57242 0.58155 0.58881 Alpha virt. eigenvalues -- 0.59581 0.60143 0.60395 0.61131 0.61910 Alpha virt. eigenvalues -- 0.62218 0.62779 0.63240 0.63549 0.63780 Alpha virt. eigenvalues -- 0.64542 0.64811 0.65462 0.66088 0.66431 Alpha virt. eigenvalues -- 0.67428 0.68048 0.68629 0.68914 0.69527 Alpha virt. eigenvalues -- 0.69850 0.70004 0.70788 0.71839 0.72607 Alpha virt. eigenvalues -- 0.73875 0.74613 0.75559 0.75714 0.75977 Alpha virt. eigenvalues -- 0.76774 0.77503 0.77595 0.78439 0.79114 Alpha virt. eigenvalues -- 0.79316 0.79862 0.80567 0.81008 0.81376 Alpha virt. eigenvalues -- 0.81470 0.82228 0.82878 0.83213 0.84044 Alpha virt. eigenvalues -- 0.84564 0.85467 0.86297 0.87066 0.87473 Alpha virt. eigenvalues -- 0.89492 0.90536 0.91380 0.92710 0.97556 Alpha virt. eigenvalues -- 0.98491 0.99165 1.00195 1.02249 1.02684 Alpha virt. eigenvalues -- 1.03799 1.05513 1.06828 1.07697 1.10127 Alpha virt. eigenvalues -- 1.10441 1.11285 1.13342 1.14444 1.15527 Alpha virt. eigenvalues -- 1.16066 1.16603 1.16838 1.17940 1.19103 Alpha virt. eigenvalues -- 1.20614 1.21261 1.21830 1.23240 1.23571 Alpha virt. eigenvalues -- 1.23987 1.24338 1.25605 1.26204 1.27366 Alpha virt. eigenvalues -- 1.28868 1.30042 1.30752 1.31287 1.31520 Alpha virt. eigenvalues -- 1.31763 1.31994 1.33454 1.33589 1.34336 Alpha virt. eigenvalues -- 1.34754 1.35354 1.36617 1.37694 1.38834 Alpha virt. eigenvalues -- 1.38984 1.39874 1.42125 1.42444 1.45166 Alpha virt. eigenvalues -- 1.45245 1.48026 1.49427 1.49906 1.50990 Alpha virt. eigenvalues -- 1.52592 1.52912 1.53799 1.54675 1.54882 Alpha virt. eigenvalues -- 1.55920 1.57008 1.57678 1.58246 1.60254 Alpha virt. eigenvalues -- 1.62093 1.63452 1.64732 1.65593 1.66836 Alpha virt. eigenvalues -- 1.67925 1.68525 1.69799 1.72431 1.73748 Alpha virt. eigenvalues -- 1.75215 1.76387 1.77517 1.79274 1.81938 Alpha virt. eigenvalues -- 1.83007 1.85832 1.88254 1.90325 1.91305 Alpha virt. eigenvalues -- 1.94420 1.94867 1.97034 1.98718 2.00678 Alpha virt. eigenvalues -- 2.03458 2.04646 2.06872 2.08783 2.10545 Alpha virt. eigenvalues -- 2.15092 2.15982 2.19897 2.21846 2.23414 Alpha virt. eigenvalues -- 2.25358 2.27929 2.29442 2.30063 2.31267 Alpha virt. eigenvalues -- 2.32023 2.33097 2.34549 2.40526 2.41110 Alpha virt. eigenvalues -- 2.43350 2.46073 2.50015 2.56822 2.58466 Alpha virt. eigenvalues -- 2.60249 2.61870 2.62204 2.62751 2.63631 Alpha virt. eigenvalues -- 2.65053 2.66207 2.69227 2.69958 2.72082 Alpha virt. eigenvalues -- 2.72739 2.74555 2.76026 2.77053 2.77311 Alpha virt. eigenvalues -- 2.78608 2.80750 2.82250 2.82733 2.84028 Alpha virt. eigenvalues -- 2.84359 2.84499 2.86336 2.89010 2.89201 Alpha virt. eigenvalues -- 2.91001 2.91949 2.92930 2.94932 2.95939 Alpha virt. eigenvalues -- 2.99067 2.99489 3.01698 3.01864 3.05540 Alpha virt. eigenvalues -- 3.06532 3.09122 3.09314 3.10689 3.12839 Alpha virt. eigenvalues -- 3.14296 3.16558 3.17187 3.18527 3.21008 Alpha virt. eigenvalues -- 3.22683 3.23620 3.25910 3.26683 3.27982 Alpha virt. eigenvalues -- 3.29625 3.30631 3.31590 3.31890 3.33330 Alpha virt. eigenvalues -- 3.33973 3.34248 3.36452 3.37063 3.37720 Alpha virt. eigenvalues -- 3.38820 3.40910 3.42396 3.43146 3.46443 Alpha virt. eigenvalues -- 3.47402 3.48131 3.50689 3.51111 3.52212 Alpha virt. eigenvalues -- 3.52475 3.53117 3.54771 3.55448 3.55853 Alpha virt. eigenvalues -- 3.56591 3.57353 3.57519 3.59001 3.60370 Alpha virt. eigenvalues -- 3.61047 3.62387 3.62955 3.63741 3.65713 Alpha virt. eigenvalues -- 3.66253 3.67486 3.68742 3.69636 3.70128 Alpha virt. eigenvalues -- 3.71505 3.73276 3.73705 3.74663 3.74864 Alpha virt. eigenvalues -- 3.75288 3.75723 3.76723 3.76843 3.78727 Alpha virt. eigenvalues -- 3.79786 3.81512 3.83306 3.85709 3.88251 Alpha virt. eigenvalues -- 3.88931 3.89978 3.90841 3.92245 3.92492 Alpha virt. eigenvalues -- 3.92618 3.94793 3.97333 3.98653 3.99118 Alpha virt. eigenvalues -- 4.01999 4.04440 4.06089 4.09022 4.11510 Alpha virt. eigenvalues -- 4.16268 4.19637 4.25993 4.30889 4.43887 Alpha virt. eigenvalues -- 4.47126 4.48232 4.52174 4.54147 4.58147 Alpha virt. eigenvalues -- 4.60284 4.75398 4.75849 4.79538 4.86070 Alpha virt. eigenvalues -- 5.10986 5.13004 5.16248 5.17178 5.35001 Alpha virt. eigenvalues -- 5.38862 5.58283 5.62167 6.87979 6.90195 Alpha virt. eigenvalues -- 6.99077 7.01447 7.03745 7.07617 7.15238 Alpha virt. eigenvalues -- 7.18140 7.37150 7.39567 23.67768 23.71659 Alpha virt. eigenvalues -- 23.85446 23.88284 23.91882 23.93170 23.96804 Alpha virt. eigenvalues -- 23.98529 24.03284 24.04407 24.05130 24.07153 Alpha virt. eigenvalues -- 24.10871 24.13618 49.96560 50.01391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.311283 -1.750120 0.587065 -0.326395 -0.230661 0.007428 2 C -1.750120 10.275630 -2.923454 0.678812 0.100946 -0.099297 3 C 0.587065 -2.923454 12.444427 -1.966824 0.569796 -0.895949 4 C -0.326395 0.678812 -1.966824 12.933692 -1.676415 0.758571 5 C -0.230661 0.100946 0.569796 -1.676415 6.842434 -0.005578 6 C 0.007428 -0.099297 -0.895949 0.758571 -0.005578 5.557343 7 C -0.191177 0.587792 -0.771404 -1.816431 0.901931 -0.099788 8 C -0.306654 -0.020991 -2.539286 -3.011232 -0.567037 0.496079 9 H 0.042142 0.001267 0.015726 0.034383 0.002136 0.014952 10 H 0.000504 0.002342 0.019752 -0.006470 0.022428 -0.071273 11 H 0.000185 -0.000096 -0.000873 0.024791 -0.076495 0.438062 12 H 0.000437 0.001542 0.019972 -0.054532 0.425804 -0.067331 13 H -0.001963 0.020939 -0.067853 0.387108 -0.058547 0.017549 14 O 0.035481 0.252290 -0.031910 -0.027496 -0.015598 -0.001257 15 H 0.021640 -0.024153 0.107488 -0.179907 -0.030790 -0.002147 16 H -0.164505 0.452981 -0.006856 -0.025537 0.019057 -0.001508 17 C -2.699824 -1.270691 -0.589125 -0.073334 -0.148371 0.054462 18 C 0.385152 -0.782281 0.677132 0.443985 -0.043984 0.052871 19 C 0.031994 -0.081551 0.047108 0.128343 -0.041737 0.017575 20 C -0.065148 0.032590 0.095199 0.042147 -0.002612 -0.006905 21 C -0.405904 0.023674 0.013064 -0.209662 0.036540 0.000191 22 C 0.306071 1.064769 0.350711 -0.076148 0.075976 -0.067165 23 H -0.028194 0.003693 -0.003953 0.012480 0.001142 0.000059 24 H 0.002365 -0.000289 0.000231 0.000027 -0.000035 -0.000014 25 H 0.001776 0.000170 -0.000443 -0.000128 0.000010 -0.000054 26 H 0.003372 0.000310 0.000864 0.000365 -0.000174 0.000142 27 H -0.018095 -0.010298 0.019251 -0.004803 0.000763 -0.001482 28 O 0.167640 0.062022 -0.038619 -0.025732 0.005719 -0.000496 29 H 0.185598 -0.057132 0.009328 -0.002221 0.000001 -0.000166 30 H 0.287798 0.116908 -0.137076 -0.013972 0.008201 -0.003448 7 8 9 10 11 12 1 C -0.191177 -0.306654 0.042142 0.000504 0.000185 0.000437 2 C 0.587792 -0.020991 0.001267 0.002342 -0.000096 0.001542 3 C -0.771404 -2.539286 0.015726 0.019752 -0.000873 0.019972 4 C -1.816431 -3.011232 0.034383 -0.006470 0.024791 -0.054532 5 C 0.901931 -0.567037 0.002136 0.022428 -0.076495 0.425804 6 C -0.099788 0.496079 0.014952 -0.071273 0.438062 -0.067331 7 C 8.340032 -0.699732 -0.057686 0.437396 -0.074071 0.024526 8 C -0.699732 12.523659 0.313869 -0.063398 0.027421 -0.011502 9 H -0.057686 0.313869 0.633873 -0.005037 -0.000424 0.000096 10 H 0.437396 -0.063398 -0.005037 0.561137 -0.004229 -0.000338 11 H -0.074071 0.027421 -0.000424 -0.004229 0.562705 -0.004402 12 H 0.024526 -0.011502 0.000096 -0.000338 -0.004402 0.562388 13 H -0.004193 0.040469 -0.000395 0.000079 -0.000331 -0.004584 14 O 0.010904 -0.038136 -0.001473 0.000048 -0.000009 0.000053 15 H 0.007176 0.112119 0.000052 -0.000002 0.000000 0.000016 16 H -0.002087 0.009105 0.000204 0.000015 -0.000000 -0.000024 17 C 0.118388 1.325709 -0.095220 -0.000322 -0.000321 -0.000186 18 C -0.127335 -1.162179 0.042352 0.002366 0.000022 0.000213 19 C -0.090757 -0.079507 0.007185 -0.002372 0.000015 -0.000055 20 C -0.054503 -0.069783 -0.002077 0.000801 0.000058 0.000015 21 C 0.029994 0.263916 0.002032 -0.000407 -0.000054 -0.000019 22 C -0.078136 -0.272366 -0.016101 0.000268 0.000114 -0.000020 23 H -0.001908 -0.009431 -0.000021 -0.000000 -0.000000 -0.000000 24 H 0.000160 -0.000417 0.000004 -0.000000 0.000000 -0.000000 25 H 0.000058 0.000310 -0.000002 -0.000000 -0.000000 -0.000000 26 H -0.005565 0.004200 -0.000067 0.000030 -0.000000 0.000000 27 H 0.012705 -0.039901 0.000371 0.000140 0.000007 -0.000001 28 O -0.005911 0.045747 -0.001338 -0.000002 -0.000000 -0.000001 29 H -0.000972 -0.008690 0.000023 -0.000000 -0.000000 -0.000000 30 H 0.067732 0.051593 0.004751 -0.000000 0.000001 -0.000002 13 14 15 16 17 18 1 C -0.001963 0.035481 0.021640 -0.164505 -2.699824 0.385152 2 C 0.020939 0.252290 -0.024153 0.452981 -1.270691 -0.782281 3 C -0.067853 -0.031910 0.107488 -0.006856 -0.589125 0.677132 4 C 0.387108 -0.027496 -0.179907 -0.025537 -0.073334 0.443985 5 C -0.058547 -0.015598 -0.030790 0.019057 -0.148371 -0.043984 6 C 0.017549 -0.001257 -0.002147 -0.001508 0.054462 0.052871 7 C -0.004193 0.010904 0.007176 -0.002087 0.118388 -0.127335 8 C 0.040469 -0.038136 0.112119 0.009105 1.325709 -1.162179 9 H -0.000395 -0.001473 0.000052 0.000204 -0.095220 0.042352 10 H 0.000079 0.000048 -0.000002 0.000015 -0.000322 0.002366 11 H -0.000331 -0.000009 0.000000 -0.000000 -0.000321 0.000022 12 H -0.004584 0.000053 0.000016 -0.000024 -0.000186 0.000213 13 H 0.557614 0.001177 0.000277 0.002813 0.001870 -0.002407 14 O 0.001177 8.125703 0.239380 -0.057850 -0.026433 -0.012504 15 H 0.000277 0.239380 0.451898 -0.003913 0.006383 -0.004551 16 H 0.002813 -0.057850 -0.003913 0.570164 0.079218 -0.000929 17 C 0.001870 -0.026433 0.006383 0.079218 11.843050 -0.952708 18 C -0.002407 -0.012504 -0.004551 -0.000929 -0.952708 10.784706 19 C 0.000421 -0.001420 -0.000234 -0.000520 0.137965 -0.075622 20 C -0.000204 0.000052 -0.000117 -0.001329 -0.676196 0.089246 21 C 0.000025 -0.008141 0.000480 0.017743 0.235740 -0.421533 22 C 0.000790 0.023498 -0.002503 -0.028689 -2.250318 -3.114743 23 H 0.000007 -0.000049 0.000061 0.002874 0.004741 0.032464 24 H -0.000000 -0.000003 0.000000 0.000018 0.029510 -0.005858 25 H -0.000000 -0.000000 -0.000000 -0.000001 -0.003857 0.020120 26 H -0.000000 -0.000001 0.000000 0.000001 0.011387 -0.053874 27 H 0.000001 0.000007 0.000005 0.000075 -0.072202 0.497442 28 O 0.000010 -0.010918 0.001426 -0.001888 -0.012553 -0.041470 29 H 0.000003 0.010951 -0.001406 -0.000290 -0.117586 0.018295 30 H 0.000064 0.000529 -0.000167 0.006741 0.021484 -0.040971 19 20 21 22 23 24 1 C 0.031994 -0.065148 -0.405904 0.306071 -0.028194 0.002365 2 C -0.081551 0.032590 0.023674 1.064769 0.003693 -0.000289 3 C 0.047108 0.095199 0.013064 0.350711 -0.003953 0.000231 4 C 0.128343 0.042147 -0.209662 -0.076148 0.012480 0.000027 5 C -0.041737 -0.002612 0.036540 0.075976 0.001142 -0.000035 6 C 0.017575 -0.006905 0.000191 -0.067165 0.000059 -0.000014 7 C -0.090757 -0.054503 0.029994 -0.078136 -0.001908 0.000160 8 C -0.079507 -0.069783 0.263916 -0.272366 -0.009431 -0.000417 9 H 0.007185 -0.002077 0.002032 -0.016101 -0.000021 0.000004 10 H -0.002372 0.000801 -0.000407 0.000268 -0.000000 -0.000000 11 H 0.000015 0.000058 -0.000054 0.000114 -0.000000 0.000000 12 H -0.000055 0.000015 -0.000019 -0.000020 -0.000000 -0.000000 13 H 0.000421 -0.000204 0.000025 0.000790 0.000007 -0.000000 14 O -0.001420 0.000052 -0.008141 0.023498 -0.000049 -0.000003 15 H -0.000234 -0.000117 0.000480 -0.002503 0.000061 0.000000 16 H -0.000520 -0.001329 0.017743 -0.028689 0.002874 0.000018 17 C 0.137965 -0.676196 0.235740 -2.250318 0.004741 0.029510 18 C -0.075622 0.089246 -0.421533 -3.114743 0.032464 -0.005858 19 C 5.867102 0.257679 0.210609 -0.454608 -0.007232 0.022141 20 C 0.257679 5.424588 0.280652 0.420709 0.018179 -0.075695 21 C 0.210609 0.280652 6.324703 -0.473808 -0.082299 0.433231 22 C -0.454608 0.420709 -0.473808 10.868333 0.400671 -0.066666 23 H -0.007232 0.018179 -0.082299 0.400671 0.539716 -0.004298 24 H 0.022141 -0.075695 0.433231 -0.066666 -0.004298 0.561726 25 H -0.075118 0.444821 -0.083161 0.034380 -0.000337 -0.004327 26 H 0.431904 -0.064499 0.025523 -0.013020 0.000076 -0.000333 27 H -0.080250 0.017984 -0.002490 0.006542 -0.000290 0.000082 28 O -0.019828 0.002358 0.043398 0.006790 -0.002100 0.000047 29 H 0.002700 0.000483 -0.011109 0.008695 -0.000383 -0.000001 30 H 0.001797 -0.005092 0.001476 -0.033555 -0.000159 0.000017 25 26 27 28 29 30 1 C 0.001776 0.003372 -0.018095 0.167640 0.185598 0.287798 2 C 0.000170 0.000310 -0.010298 0.062022 -0.057132 0.116908 3 C -0.000443 0.000864 0.019251 -0.038619 0.009328 -0.137076 4 C -0.000128 0.000365 -0.004803 -0.025732 -0.002221 -0.013972 5 C 0.000010 -0.000174 0.000763 0.005719 0.000001 0.008201 6 C -0.000054 0.000142 -0.001482 -0.000496 -0.000166 -0.003448 7 C 0.000058 -0.005565 0.012705 -0.005911 -0.000972 0.067732 8 C 0.000310 0.004200 -0.039901 0.045747 -0.008690 0.051593 9 H -0.000002 -0.000067 0.000371 -0.001338 0.000023 0.004751 10 H -0.000000 0.000030 0.000140 -0.000002 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000007 -0.000000 -0.000000 0.000001 12 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 -0.000002 13 H -0.000000 -0.000000 0.000001 0.000010 0.000003 0.000064 14 O -0.000000 -0.000001 0.000007 -0.010918 0.010951 0.000529 15 H -0.000000 0.000000 0.000005 0.001426 -0.001406 -0.000167 16 H -0.000001 0.000001 0.000075 -0.001888 -0.000290 0.006741 17 C -0.003857 0.011387 -0.072202 -0.012553 -0.117586 0.021484 18 C 0.020120 -0.053874 0.497442 -0.041470 0.018295 -0.040971 19 C -0.075118 0.431904 -0.080250 -0.019828 0.002700 0.001797 20 C 0.444821 -0.064499 0.017984 0.002358 0.000483 -0.005092 21 C -0.083161 0.025523 -0.002490 0.043398 -0.011109 0.001476 22 C 0.034380 -0.013020 0.006542 0.006790 0.008695 -0.033555 23 H -0.000337 0.000076 -0.000290 -0.002100 -0.000383 -0.000159 24 H -0.004327 -0.000333 0.000082 0.000047 -0.000001 0.000017 25 H 0.562467 -0.004253 -0.000363 0.000003 0.000000 -0.000002 26 H -0.004253 0.558965 -0.004213 0.000023 -0.000000 -0.000045 27 H -0.000363 -0.004213 0.564839 0.000559 -0.000080 0.005043 28 O 0.000003 0.000023 0.000559 8.087121 0.217159 -0.032831 29 H 0.000000 -0.000000 -0.000080 0.217159 0.469522 -0.004730 30 H -0.000002 -0.000045 0.005043 -0.032831 -0.004730 0.575522 Mulliken charges: 1 1 C -0.189291 2 C -0.658324 3 C 0.996508 4 C 0.052534 5 C -0.114851 6 C -0.091425 7 C -0.457138 8 C -0.313955 9 H 0.064423 10 H 0.106543 11 H 0.107926 12 H 0.107936 13 H 0.109260 14 O -0.466876 15 H 0.301490 16 H 0.134917 17 C 1.119342 18 C -0.203416 19 C -0.153726 20 C -0.103403 21 C -0.244404 22 C -0.620471 23 H 0.124489 24 H 0.108379 25 H 0.107931 26 H 0.108882 27 H 0.108650 28 O -0.446334 29 H 0.282009 30 H 0.122395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066896 2 C -0.523407 3 C 0.996508 4 C 0.161794 5 C -0.006915 6 C 0.016500 7 C -0.350595 8 C -0.249532 14 O -0.165386 17 C 1.119342 18 C -0.094766 19 C -0.044844 20 C 0.004528 21 C -0.136026 22 C -0.495982 28 O -0.164325 Electronic spatial extent (au): = 3542.4559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2005 Y= -1.9826 Z= 1.6492 Tot= 3.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1728 YY= -92.2490 ZZ= -87.9439 XY= -6.6977 XZ= -2.1341 YZ= 8.7392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0509 YY= -0.1271 ZZ= 4.1780 XY= -6.6977 XZ= -2.1341 YZ= 8.7392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.3272 YYY= 12.3512 ZZZ= -0.1043 XYY= -15.9560 XXY= -24.1313 XXZ= 38.3485 XZZ= 0.3257 YZZ= 5.5354 YYZ= 4.1839 XYZ= -7.3297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2729.6837 YYYY= -1499.8615 ZZZZ= -552.5465 XXXY= -55.0444 XXXZ= -18.4161 YYYX= -43.1291 YYYZ= 48.4849 ZZZX= 0.3691 ZZZY= 18.5133 XXYY= -638.6766 XXZZ= -505.6349 YYZZ= -349.1798 XXYZ= 10.7880 YYXZ= -13.5872 ZZXY= -10.8767 N-N= 1.044138930382D+03 E-N=-3.700572702028D+03 KE= 6.882329946663D+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 -0.032487399 0.008532715 0.002862077 2 6 0.015426176 -0.021175061 0.012577512 3 6 0.008705492 -0.000619696 0.004807619 4 6 0.021739162 -0.006134684 -0.014781918 5 6 -0.004994307 -0.006750452 -0.021136974 6 6 -0.021461653 0.000330379 -0.007702386 7 6 -0.018738824 0.005297064 0.014643365 8 6 0.012874411 -0.001459345 0.030792508 9 1 0.007447577 -0.002839387 0.018479611 10 1 -0.003506496 0.001255742 0.002887071 11 1 -0.004587295 0.000184806 -0.001582580 12 1 -0.000990780 -0.001187305 -0.004580780 13 1 0.003122476 -0.000091765 -0.002486037 14 8 0.001809287 0.021571065 0.042120445 15 1 0.006834457 0.001492294 -0.063799784 16 1 -0.002979852 -0.000950072 0.000412894 17 6 -0.003821887 0.007959061 -0.009729237 18 6 -0.010768468 0.029967828 -0.005954184 19 6 -0.020803975 0.000680529 0.011389933 20 6 -0.011032554 -0.018306313 0.008255926 21 6 0.009789081 -0.021464119 -0.003569958 22 6 0.021965451 0.000482229 -0.011922433 23 1 0.004216520 -0.000680738 -0.003674803 24 1 0.001799078 -0.004506017 -0.000749949 25 1 -0.002246377 -0.004013504 0.001599752 26 1 -0.004366160 0.000246549 0.002260966 27 1 -0.002760871 0.009098445 -0.005201022 28 8 -0.004687489 -0.032590140 0.035098785 29 1 0.040629904 0.036891604 -0.029180366 30 1 -0.006124685 -0.001221711 -0.002136056 ------------------------------------------------------------------- Cartesian Forces: Max 0.063799784 RMS 0.015764405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074940115 RMS 0.015795519 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=-1.11913495D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.32605779 RMS(Int)= 0.01160102 Iteration 2 RMS(Cart)= 0.02798447 RMS(Int)= 0.00054522 Iteration 3 RMS(Cart)= 0.00018288 RMS(Int)= 0.00053717 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01063 0.00000 0.01688 0.01688 2.92705 R2 2.91018 -0.00317 0.00000 -0.00503 -0.00503 2.90515 R3 2.83459 -0.03586 0.00000 -0.05186 -0.05186 2.78272 R4 2.05980 -0.00118 0.00000 -0.00161 -0.00161 2.05819 R5 2.91018 0.00608 0.00000 0.00965 0.00965 2.91983 R6 2.83459 -0.03013 0.00000 -0.04358 -0.04358 2.79101 R7 2.05980 0.00077 0.00000 0.00105 0.00105 2.06085 R8 2.69191 -0.02306 0.00000 -0.02731 -0.02729 2.66462 R9 2.69191 -0.02443 0.00000 -0.02892 -0.02890 2.66301 R10 2.69191 -0.02894 0.00000 -0.03444 -0.03444 2.65747 R11 2.05980 -0.00387 0.00000 -0.00531 -0.00531 2.05449 R12 2.69191 -0.03230 0.00000 -0.03854 -0.03856 2.65335 R13 2.05980 -0.00484 0.00000 -0.00662 -0.00662 2.05318 R14 2.69191 -0.03132 0.00000 -0.03737 -0.03739 2.65453 R15 2.05980 -0.00485 0.00000 -0.00665 -0.00665 2.05316 R16 2.69191 -0.02806 0.00000 -0.03335 -0.03335 2.65856 R17 2.05980 -0.00471 0.00000 -0.00645 -0.00645 2.05335 R18 2.05980 -0.01816 0.00000 -0.02487 -0.02487 2.03493 R19 1.98421 -0.06402 0.00000 -0.07899 -0.07899 1.90522 R20 2.69191 -0.02190 0.00000 -0.02588 -0.02588 2.66604 R21 2.69191 -0.02515 0.00000 -0.02978 -0.02978 2.66214 R22 2.69191 -0.02916 0.00000 -0.03464 -0.03464 2.65727 R23 2.05980 -0.00854 0.00000 -0.01169 -0.01169 2.04811 R24 2.69191 -0.02999 0.00000 -0.03580 -0.03580 2.65611 R25 2.05980 -0.00492 0.00000 -0.00674 -0.00674 2.05306 R26 2.69191 -0.03086 0.00000 -0.03687 -0.03688 2.65504 R27 2.05980 -0.00487 0.00000 -0.00667 -0.00667 2.05313 R28 2.69191 -0.02857 0.00000 -0.03402 -0.03402 2.65790 R29 2.05980 -0.00490 0.00000 -0.00672 -0.00672 2.05308 R30 2.05980 -0.00551 0.00000 -0.00755 -0.00755 2.05225 R31 1.98421 -0.06156 0.00000 -0.07597 -0.07597 1.90825 A1 1.91063 0.03074 0.00000 0.06408 0.06262 1.97325 A2 1.91063 -0.01544 0.00000 -0.04021 -0.03913 1.87150 A3 1.91063 0.00094 0.00000 0.01824 0.01624 1.92687 A4 1.91063 -0.01998 0.00000 -0.05239 -0.05135 1.85929 A5 1.91063 0.00137 0.00000 0.02062 0.01840 1.92903 A6 1.91063 0.00237 0.00000 -0.01034 -0.01011 1.90053 A7 1.91063 0.07494 0.00000 0.16327 0.16385 2.07448 A8 1.91063 -0.02582 0.00000 -0.04844 -0.04893 1.86170 A9 1.91063 -0.02369 0.00000 -0.05582 -0.05752 1.85311 A10 1.91063 -0.02424 0.00000 -0.04213 -0.04139 1.86925 A11 1.91063 -0.01405 0.00000 -0.02055 -0.02015 1.89048 A12 1.91063 0.01285 0.00000 0.00366 0.00065 1.91129 A13 2.09440 -0.02735 0.00000 -0.04763 -0.04773 2.04667 A14 2.09440 0.04209 0.00000 0.07329 0.07314 2.16754 A15 2.09440 -0.01474 0.00000 -0.02566 -0.02569 2.06870 A16 2.09440 0.00912 0.00000 0.01708 0.01709 2.11149 A17 2.09440 -0.00434 0.00000 -0.00804 -0.00806 2.08634 A18 2.09440 -0.00477 0.00000 -0.00903 -0.00905 2.08535 A19 2.09440 -0.00005 0.00000 -0.00073 -0.00075 2.09364 A20 2.09440 -0.00002 0.00000 0.00025 0.00026 2.09466 A21 2.09440 0.00008 0.00000 0.00048 0.00049 2.09489 A22 2.09440 -0.00309 0.00000 -0.00666 -0.00670 2.08770 A23 2.09440 0.00145 0.00000 0.00312 0.00313 2.09753 A24 2.09440 0.00164 0.00000 0.00354 0.00355 2.09795 A25 2.09440 0.00251 0.00000 0.00422 0.00421 2.09860 A26 2.09440 -0.00127 0.00000 -0.00214 -0.00214 2.09226 A27 2.09440 -0.00124 0.00000 -0.00208 -0.00208 2.09232 A28 2.09440 0.00626 0.00000 0.01175 0.01175 2.10615 A29 2.09440 0.00175 0.00000 0.00543 0.00538 2.09977 A30 2.09440 -0.00801 0.00000 -0.01718 -0.01724 2.07715 A31 1.91063 -0.00919 0.00000 -0.02130 -0.02130 1.88933 A32 2.09440 0.02308 0.00000 0.04008 0.04000 2.13440 A33 2.09440 -0.01342 0.00000 -0.02348 -0.02354 2.07086 A34 2.09440 -0.00966 0.00000 -0.01660 -0.01665 2.07774 A35 2.09440 0.00388 0.00000 0.00746 0.00745 2.10184 A36 2.09440 0.00233 0.00000 0.00618 0.00616 2.10056 A37 2.09440 -0.00621 0.00000 -0.01363 -0.01365 2.08074 A38 2.09440 0.00151 0.00000 0.00247 0.00246 2.09686 A39 2.09440 -0.00093 0.00000 -0.00165 -0.00165 2.09275 A40 2.09440 -0.00058 0.00000 -0.00082 -0.00082 2.09358 A41 2.09440 -0.00175 0.00000 -0.00405 -0.00407 2.09032 A42 2.09440 0.00081 0.00000 0.00188 0.00188 2.09627 A43 2.09440 0.00094 0.00000 0.00218 0.00218 2.09657 A44 2.09440 0.00072 0.00000 0.00078 0.00078 2.09517 A45 2.09440 -0.00021 0.00000 -0.00004 -0.00003 2.09436 A46 2.09440 -0.00052 0.00000 -0.00075 -0.00075 2.09365 A47 2.09440 0.00530 0.00000 0.00995 0.00995 2.10435 A48 2.09440 -0.00277 0.00000 -0.00525 -0.00525 2.08915 A49 2.09440 -0.00253 0.00000 -0.00470 -0.00470 2.08969 A50 1.91063 -0.01696 0.00000 -0.03930 -0.03930 1.87133 D1 -1.04720 -0.02259 0.00000 -0.08172 -0.08210 -1.12930 D2 3.14159 -0.02298 0.00000 -0.10045 -0.10004 3.04155 D3 1.04720 -0.00841 0.00000 -0.04109 -0.04300 1.00420 D4 3.14159 -0.00748 0.00000 -0.03218 -0.03172 3.10987 D5 1.04720 -0.00788 0.00000 -0.05090 -0.04966 0.99754 D6 -1.04720 0.00670 0.00000 0.00846 0.00739 -1.03981 D7 1.04720 -0.00150 0.00000 -0.00606 -0.00539 1.04181 D8 -1.04720 -0.00189 0.00000 -0.02478 -0.02333 -1.07053 D9 3.14159 0.01268 0.00000 0.03458 0.03372 -3.10787 D10 1.97280 0.01959 0.00000 0.08503 0.08592 2.05872 D11 -1.16879 0.01553 0.00000 0.06433 0.06507 -1.10373 D12 -2.21599 0.00727 0.00000 0.04294 0.04271 -2.17328 D13 0.92560 0.00321 0.00000 0.02224 0.02186 0.94746 D14 -0.12160 -0.00123 0.00000 0.01082 0.01039 -0.11121 D15 3.02000 -0.00529 0.00000 -0.00988 -0.01047 3.00953 D16 -0.73916 0.00736 0.00000 0.00880 0.00945 -0.72971 D17 -2.83356 -0.00860 0.00000 -0.01298 -0.01355 -2.84711 D18 1.35523 0.00051 0.00000 0.00018 0.00011 1.35534 D19 2.83078 -0.00407 0.00000 -0.03832 -0.03749 2.79329 D20 -0.31081 -0.00906 0.00000 -0.06381 -0.06329 -0.37410 D21 -1.35801 -0.00464 0.00000 -0.02346 -0.02337 -1.38138 D22 1.78358 -0.00963 0.00000 -0.04895 -0.04917 1.73441 D23 0.73639 -0.01234 0.00000 -0.05736 -0.05781 0.67857 D24 -2.40521 -0.01734 0.00000 -0.08285 -0.08361 -2.48882 D25 -3.05118 0.03278 0.00000 0.08056 0.08056 -2.97062 D26 1.13761 -0.02835 0.00000 -0.06395 -0.06361 1.07400 D27 -0.95678 -0.00417 0.00000 -0.01522 -0.01556 -0.97234 D28 3.14159 -0.00227 0.00000 -0.01168 -0.01072 3.13087 D29 -0.00000 -0.00334 0.00000 -0.01697 -0.01617 -0.01617 D30 0.00000 0.00272 0.00000 0.01381 0.01357 0.01357 D31 3.14159 0.00165 0.00000 0.00852 0.00812 -3.13347 D32 -3.14159 0.00267 0.00000 0.01361 0.01433 -3.12726 D33 0.00000 -0.00065 0.00000 -0.00247 -0.00201 -0.00201 D34 -0.00000 -0.00233 0.00000 -0.01188 -0.01177 -0.01177 D35 -3.14159 -0.00565 0.00000 -0.02797 -0.02811 3.11348 D36 -0.00000 -0.00115 0.00000 -0.00580 -0.00567 -0.00567 D37 -3.14159 -0.00100 0.00000 -0.00503 -0.00505 3.13654 D38 -3.14159 -0.00007 0.00000 -0.00051 -0.00023 3.14136 D39 0.00000 0.00007 0.00000 0.00026 0.00039 0.00039 D40 0.00000 -0.00083 0.00000 -0.00415 -0.00424 -0.00424 D41 -3.14159 0.00033 0.00000 0.00165 0.00156 -3.14003 D42 3.14159 -0.00097 0.00000 -0.00491 -0.00486 3.13673 D43 0.00000 0.00019 0.00000 0.00089 0.00094 0.00094 D44 -0.00000 0.00123 0.00000 0.00608 0.00599 0.00599 D45 -3.14159 0.00191 0.00000 0.00946 0.00953 -3.13206 D46 3.14159 0.00007 0.00000 0.00028 0.00019 -3.14140 D47 -0.00000 0.00075 0.00000 0.00367 0.00373 0.00373 D48 0.00000 0.00035 0.00000 0.00194 0.00213 0.00213 D49 3.14159 0.00367 0.00000 0.01802 0.01826 -3.12333 D50 3.14159 -0.00033 0.00000 -0.00145 -0.00141 3.14019 D51 -0.00000 0.00299 0.00000 0.01463 0.01472 0.01472 D52 3.14159 -0.00161 0.00000 -0.00836 -0.00866 3.13293 D53 -0.00000 0.00040 0.00000 0.00139 0.00120 0.00120 D54 -0.00000 0.00244 0.00000 0.01233 0.01227 0.01227 D55 3.14159 0.00446 0.00000 0.02208 0.02213 -3.11946 D56 -3.14159 0.00130 0.00000 0.00682 0.00642 -3.13518 D57 0.00000 0.00161 0.00000 0.00841 0.00807 0.00807 D58 0.00000 -0.00276 0.00000 -0.01387 -0.01375 -0.01375 D59 -3.14159 -0.00244 0.00000 -0.01228 -0.01209 3.12950 D60 0.00000 -0.00052 0.00000 -0.00270 -0.00280 -0.00280 D61 -3.14159 0.00007 0.00000 0.00024 0.00021 -3.14139 D62 3.14159 -0.00253 0.00000 -0.01245 -0.01255 3.12904 D63 0.00000 -0.00194 0.00000 -0.00951 -0.00955 -0.00955 D64 -0.00000 -0.00109 0.00000 -0.00539 -0.00536 -0.00536 D65 3.14159 0.00010 0.00000 0.00051 0.00056 -3.14104 D66 3.14159 -0.00168 0.00000 -0.00833 -0.00837 3.13322 D67 0.00000 -0.00049 0.00000 -0.00243 -0.00245 -0.00245 D68 0.00000 0.00077 0.00000 0.00385 0.00390 0.00390 D69 3.14159 0.00122 0.00000 0.00606 0.00606 -3.13553 D70 3.14159 -0.00042 0.00000 -0.00205 -0.00201 3.13958 D71 -0.00000 0.00003 0.00000 0.00016 0.00014 0.00014 D72 -0.00000 0.00115 0.00000 0.00578 0.00575 0.00575 D73 3.14159 0.00084 0.00000 0.00419 0.00409 -3.13750 D74 3.14159 0.00071 0.00000 0.00357 0.00359 -3.13800 D75 0.00000 0.00039 0.00000 0.00198 0.00194 0.00194 Item Value Threshold Converged? Maximum Force 0.074940 0.000450 NO RMS Force 0.015796 0.000300 NO Maximum Displacement 1.147235 0.001800 NO RMS Displacement 0.316957 0.001200 NO Predicted change in Energy=-5.731142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077265 0.093175 -0.056591 2 6 0 0.207667 0.036579 1.485803 3 6 0 1.615820 -0.077353 2.111487 4 6 0 1.754699 0.300359 3.462896 5 6 0 2.998267 0.215687 4.114029 6 6 0 4.122911 -0.257034 3.418911 7 6 0 3.995169 -0.647679 2.075667 8 6 0 2.749671 -0.559384 1.427462 9 1 0 2.670405 -0.880161 0.402570 10 1 0 4.860769 -1.022504 1.536305 11 1 0 5.085115 -0.325312 3.918856 12 1 0 3.088495 0.515354 5.154476 13 1 0 0.888911 0.667295 4.008566 14 8 0 -0.562916 -1.141316 1.933140 15 1 0 -0.630515 -1.111138 2.938618 16 1 0 -0.262964 0.944751 1.864011 17 6 0 0.713087 1.351853 -0.668861 18 6 0 1.791988 1.286370 -1.575537 19 6 0 2.337039 2.462711 -2.120008 20 6 0 1.807115 3.715590 -1.766372 21 6 0 0.726308 3.788438 -0.871646 22 6 0 0.180762 2.611089 -0.328996 23 1 0 -0.657093 2.673106 0.359161 24 1 0 0.310116 4.754565 -0.600087 25 1 0 2.228332 4.624110 -2.187782 26 1 0 3.167717 2.402420 -2.817633 27 1 0 2.204527 0.327639 -1.867593 28 8 0 -1.360056 0.154679 -0.370827 29 1 0 -1.828832 -0.493271 0.245699 30 1 0 0.498483 -0.804852 -0.506437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548931 0.000000 3 C 2.663980 1.545107 0.000000 4 C 3.904292 2.524239 1.410057 0.000000 5 C 5.093264 3.837591 2.450961 1.406274 0.000000 6 C 5.344999 4.376328 2.833222 2.433321 1.404092 7 C 4.521655 3.893754 2.447010 2.800516 2.427783 8 C 3.125700 2.611582 1.409207 2.423246 2.807165 9 H 2.807595 2.842338 2.162648 3.405545 3.883723 10 H 5.163717 4.772375 3.428387 3.887080 3.412724 11 H 6.407642 5.462620 3.919704 3.419216 2.164649 12 H 6.033321 4.689089 3.432180 2.164874 1.086495 13 H 4.184959 2.688165 2.163748 1.087192 2.159735 14 O 2.427515 1.476938 2.431196 3.128884 4.390872 15 H 3.304935 2.032357 2.607465 2.820715 4.038578 16 H 2.128297 1.090555 2.153084 2.653796 4.028616 17 C 1.537340 2.574484 3.253903 4.388850 5.421158 18 C 2.582864 3.666586 3.935088 5.134142 5.913767 19 C 3.870268 4.839650 4.987748 6.015289 6.659546 20 C 4.363212 5.164300 5.427780 6.245942 6.946026 21 C 3.839341 4.461277 4.963330 5.657962 6.540894 22 C 2.534721 3.149972 3.904237 4.711178 5.780723 23 H 2.714439 2.994730 3.975148 4.591279 5.787884 24 H 4.698741 5.159537 5.692533 6.199565 7.074635 25 H 5.449627 6.214801 6.400206 7.130870 7.729153 26 H 4.744139 5.733991 5.731830 6.772025 7.270382 27 H 2.803560 3.913749 4.042731 5.349505 6.035094 28 O 1.472555 2.432854 3.882210 4.941695 6.254010 29 H 2.017053 2.442525 3.939515 4.880768 6.226354 30 H 1.089146 2.182109 2.937894 4.307571 5.351554 6 7 8 9 10 6 C 0.000000 7 C 1.404715 0.000000 8 C 2.437842 1.406852 0.000000 9 H 3.405345 2.146696 1.076840 0.000000 10 H 2.162079 1.086585 2.164038 2.470488 0.000000 11 H 1.086483 2.165467 3.422884 4.301506 2.492580 12 H 2.163050 3.413762 3.893649 4.970198 4.312438 13 H 3.414795 3.887685 3.410171 4.309471 4.974248 14 O 4.994641 4.586953 3.401116 3.586811 5.439481 15 H 4.853373 4.728259 3.743485 4.169048 5.668204 16 H 4.806027 4.551080 3.395433 3.751102 5.498193 17 C 5.561051 4.722565 3.492144 3.156096 5.263420 18 C 5.723619 4.682504 3.652666 3.062414 4.942861 19 C 6.423860 5.479745 4.678447 4.201110 5.646642 20 C 6.930498 6.211840 5.418891 5.154659 6.533147 21 C 6.805264 6.249099 5.318218 5.215261 6.785068 22 C 6.149266 5.563423 4.442560 4.349981 6.211667 23 H 6.387192 5.968044 4.816254 4.868248 6.744628 24 H 7.470333 7.065657 6.188735 6.190834 7.658142 25 H 7.671375 7.006459 6.341166 6.099373 7.258292 26 H 6.846866 5.825132 5.193060 4.625188 5.792522 27 H 5.654128 4.439251 3.455630 2.613324 4.523829 28 O 6.677914 5.942015 4.542420 4.232452 6.612229 29 H 6.748950 6.106687 4.729020 4.518565 6.833485 30 H 5.370748 4.349572 2.977930 2.355676 4.821795 11 12 13 14 15 11 H 0.000000 12 H 2.493987 0.000000 13 H 4.312939 2.484827 0.000000 14 O 6.042283 5.143380 3.112277 0.000000 15 H 5.852078 4.624558 2.572211 1.008199 0.000000 16 H 5.868339 4.716335 2.450084 2.108655 2.348734 17 C 6.555506 6.344568 4.730523 3.822889 4.570065 18 C 6.605344 6.896990 5.690431 4.873402 5.656338 19 C 7.196726 7.568025 6.548283 6.150347 6.867931 20 C 7.706879 7.731855 6.594323 6.549273 7.167724 21 C 7.672746 7.253078 5.795208 5.816476 6.353339 22 C 7.121754 6.550991 4.805648 4.444195 5.019008 23 H 7.391542 6.456033 4.442022 4.127481 4.579826 24 H 8.308226 7.668461 6.187120 6.476175 6.914745 25 H 8.363553 8.457571 7.472961 7.616640 8.206464 26 H 7.516463 8.192791 7.402743 7.003252 7.739902 27 H 6.496701 7.079978 6.031206 4.925662 5.762569 28 O 7.757061 7.102722 4.949718 2.761033 3.617589 29 H 7.830898 7.020934 4.784580 2.206799 3.011567 30 H 6.391430 6.363728 4.764966 2.681663 3.638249 16 17 18 19 20 16 H 0.000000 17 C 2.744786 0.000000 18 C 4.021197 1.410807 0.000000 19 C 4.993659 2.444802 1.406168 0.000000 20 C 5.014225 2.826425 2.436751 1.405555 0.000000 21 C 4.068050 2.445045 2.809178 2.431134 1.404985 22 C 2.789777 1.408742 2.429978 2.807004 2.435363 23 H 2.325323 2.163315 3.415273 3.892990 3.417160 24 H 4.573280 3.427181 3.895616 3.416309 2.163491 25 H 6.013424 3.912896 3.421366 2.165192 1.086471 26 H 5.984327 3.427261 2.163562 1.086435 2.163517 27 H 4.515995 2.170338 1.083813 2.154021 3.412681 28 O 2.611958 2.412461 3.559133 4.696292 4.965742 29 H 2.671850 3.271430 4.426552 5.629288 5.914647 30 H 3.043014 2.173433 2.681294 4.081772 4.871790 21 22 23 24 25 21 C 0.000000 22 C 1.406499 0.000000 23 H 2.161631 1.086005 0.000000 24 H 1.086445 2.164419 2.487594 0.000000 25 H 2.164864 3.420508 4.314975 2.493460 0.000000 26 H 3.415902 3.893425 4.979404 4.314624 2.493003 27 H 3.892835 3.417170 4.318393 4.979261 4.308451 28 O 4.219945 2.899969 2.714685 4.899080 6.012791 29 H 5.109817 3.742432 3.378134 5.729768 6.969218 30 H 4.613414 3.435271 3.765741 5.563395 5.940784 26 27 28 29 30 26 H 0.000000 27 H 2.476898 0.000000 28 O 5.616041 3.869945 0.000000 29 H 6.537166 4.626866 1.009800 0.000000 30 H 4.770013 2.458834 2.096010 2.465601 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 0.707767 1.387264 -0.670937 2 6 0 -0.590216 1.431437 0.173145 3 6 0 -1.584628 0.253005 0.074162 4 6 0 -2.507638 0.096356 1.128569 5 6 0 -3.456037 -0.941852 1.112119 6 6 0 -3.497093 -1.836916 0.031077 7 6 0 -2.590757 -1.684426 -1.031244 8 6 0 -1.642209 -0.645663 -1.009786 9 1 0 -0.968122 -0.536680 -1.842440 10 1 0 -2.624596 -2.369274 -1.874160 11 1 0 -4.229268 -2.639456 0.013957 12 1 0 -4.156874 -1.050853 1.935173 13 1 0 -2.482859 0.785140 1.969371 14 8 0 -1.318912 2.649932 -0.233819 15 1 0 -2.082864 2.790441 0.408910 16 1 0 -0.273683 1.526408 1.212423 17 6 0 1.651566 0.243733 -0.264741 18 6 0 2.004635 -0.793728 -1.153220 19 6 0 2.879864 -1.815189 -0.743467 20 6 0 3.413370 -1.808013 0.556881 21 6 0 3.074233 -0.772884 1.444280 22 6 0 2.200084 0.249270 1.032815 23 1 0 1.944395 1.048978 1.721654 24 1 0 3.488885 -0.760581 2.448408 25 1 0 4.089970 -2.597233 0.872735 26 1 0 3.146215 -2.609923 -1.434695 27 1 0 1.611278 -0.807560 -2.163036 28 8 0 1.436019 2.641710 -0.417101 29 1 0 0.754132 3.386442 -0.407037 30 1 0 0.468880 1.326650 -1.731831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7459387 0.3779358 0.3001621 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 1030.3712841042 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= 1.58D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999885 0.011340 -0.000122 0.010058 Ang= 1.74 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= 14958867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.23D-14 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 2233 43. Iteration 1 A^-1*A deviation from unit magnitude is 2.23D-14 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2065 366. Error on total polarization charges = 0.01589 SCF Done: E(RB3LYP) = -692.563343836 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0053 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 -0.013910163 0.009920995 0.002346035 2 6 0.011485901 -0.015159600 0.008631779 3 6 0.001165325 0.004531365 -0.003511784 4 6 0.010771323 -0.001907248 -0.004323118 5 6 -0.002923390 -0.003649693 -0.009696730 6 6 -0.008584087 0.000252795 -0.005086018 7 6 -0.009276479 0.003211276 0.005454352 8 6 0.000557740 0.002603586 0.014461714 9 1 -0.000037304 -0.000295940 -0.003463549 10 1 -0.002116563 0.000853098 0.000686251 11 1 -0.001970516 0.000385529 -0.001159750 12 1 -0.000576491 -0.000471999 -0.002161894 13 1 0.001470851 0.000638871 -0.000656988 14 8 -0.001137603 0.013189584 0.024230296 15 1 0.003215090 0.000033944 -0.037479645 16 1 -0.002156120 -0.000478784 0.002880398 17 6 -0.000847200 0.000028788 0.001138077 18 6 -0.006700751 0.010339264 0.004169393 19 6 -0.008396644 0.001146342 0.007234415 20 6 -0.003443535 -0.009061348 0.003299324 21 6 0.003080931 -0.010913828 -0.001824988 22 6 0.010237793 0.003317962 -0.006475328 23 1 0.001381164 -0.000001026 -0.002501955 24 1 0.000628546 -0.002060242 -0.000407005 25 1 -0.000806019 -0.001877335 0.000821974 26 1 -0.001760926 -0.000254725 0.001402592 27 1 -0.000648827 -0.000480499 0.000693002 28 8 0.000424184 -0.022968561 0.022318275 29 1 0.019655609 0.020840992 -0.020094088 30 1 0.001218162 -0.001713560 -0.000925034 ------------------------------------------------------------------- Cartesian Forces: Max 0.037479645 RMS 0.008599503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037587198 RMS 0.006439698 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= -3.44D-02 DEPred=-5.73D-02 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 5.0454D-01 1.2038D+00 Trust test= 6.01D-01 RLast= 4.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00276 0.00369 0.00369 Eigenvalues --- 0.01142 0.01165 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 0.01782 0.04087 0.04817 Eigenvalues --- 0.05484 0.05738 0.07926 0.08291 0.15909 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.17471 0.18403 0.19238 0.21994 Eigenvalues --- 0.21998 0.22000 0.22000 0.22768 0.23468 Eigenvalues --- 0.23858 0.24839 0.26730 0.28371 0.28519 Eigenvalues --- 0.29214 0.32375 0.33923 0.34544 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35175 Eigenvalues --- 0.38246 0.38273 0.38359 0.38559 0.39872 Eigenvalues --- 0.40642 0.41673 0.41789 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.50669 RFO step: Lambda=-9.42596719D-02 EMin= 2.36783901D-03 Quartic linear search produced a step of 1.64874. Iteration 1 RMS(Cart)= 0.36725857 RMS(Int)= 0.02972187 Iteration 2 RMS(Cart)= 0.09114294 RMS(Int)= 0.00354189 Iteration 3 RMS(Cart)= 0.00408370 RMS(Int)= 0.00295053 Iteration 4 RMS(Cart)= 0.00001147 RMS(Int)= 0.00295053 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00295053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92705 -0.01129 0.02782 -0.09358 -0.06576 2.86130 R2 2.90515 -0.01407 -0.00829 -0.08617 -0.09446 2.81069 R3 2.78272 -0.02016 -0.08551 -0.05253 -0.13804 2.64468 R4 2.05819 0.00226 -0.00266 0.01490 0.01224 2.07043 R5 2.91983 -0.01477 0.01591 -0.10788 -0.09197 2.82786 R6 2.79101 -0.01565 -0.07185 -0.03646 -0.10831 2.68270 R7 2.06085 0.00153 0.00173 0.00717 0.00890 2.06976 R8 2.66462 -0.01136 -0.04500 -0.01342 -0.05822 2.60640 R9 2.66301 -0.01334 -0.04765 -0.02061 -0.06796 2.59505 R10 2.65747 -0.01437 -0.05679 -0.01714 -0.07398 2.58349 R11 2.05449 -0.00129 -0.00875 0.00001 -0.00874 2.04576 R12 2.65335 -0.01157 -0.06358 0.00263 -0.06123 2.59212 R13 2.05318 -0.00225 -0.01092 -0.00359 -0.01451 2.03867 R14 2.65453 -0.01222 -0.06164 -0.00235 -0.06422 2.59031 R15 2.05316 -0.00230 -0.01096 -0.00385 -0.01481 2.03834 R16 2.65856 -0.01370 -0.05499 -0.01567 -0.07059 2.58797 R17 2.05335 -0.00232 -0.01064 -0.00422 -0.01485 2.03850 R18 2.03493 0.00339 -0.04100 0.05292 0.01192 2.04685 R19 1.90522 -0.03759 -0.13024 -0.07203 -0.20227 1.70295 R20 2.66604 -0.01601 -0.04266 -0.03830 -0.08086 2.58518 R21 2.66214 -0.01108 -0.04910 -0.00828 -0.05733 2.60481 R22 2.65727 -0.01314 -0.05712 -0.01109 -0.06815 2.58912 R23 2.04811 -0.00001 -0.01928 0.01590 -0.00337 2.04474 R24 2.65611 -0.01324 -0.05903 -0.00970 -0.06876 2.58735 R25 2.05306 -0.00223 -0.01111 -0.00334 -0.01445 2.03861 R26 2.65504 -0.01195 -0.06080 -0.00162 -0.06253 2.59251 R27 2.05313 -0.00220 -0.01100 -0.00327 -0.01426 2.03887 R28 2.65790 -0.01435 -0.05609 -0.01758 -0.07373 2.58417 R29 2.05308 -0.00218 -0.01108 -0.00305 -0.01413 2.03895 R30 2.05225 -0.00265 -0.01245 -0.00458 -0.01703 2.03522 R31 1.90825 -0.03476 -0.12525 -0.06230 -0.18755 1.72070 A1 1.97325 0.00001 0.10325 -0.03992 0.05446 2.02772 A2 1.87150 -0.00007 -0.06452 -0.00112 -0.06173 1.80977 A3 1.92687 -0.00016 0.02677 0.03805 0.05365 1.98052 A4 1.85929 0.00201 -0.08466 0.02221 -0.05832 1.80096 A5 1.92903 -0.00072 0.03034 0.04070 0.05955 1.98858 A6 1.90053 -0.00102 -0.01666 -0.06453 -0.07845 1.82208 A7 2.07448 -0.00457 0.27014 -0.12765 0.14175 2.21623 A8 1.86170 -0.00892 -0.08068 -0.03389 -0.12393 1.73777 A9 1.85311 0.00439 -0.09484 0.05124 -0.05620 1.79692 A10 1.86925 0.01100 -0.06824 0.15542 0.09114 1.96038 A11 1.89048 -0.00061 -0.03322 0.04916 0.01860 1.90908 A12 1.91129 -0.00152 0.00108 -0.10510 -0.11681 1.79448 A13 2.04667 0.00206 -0.07869 0.06358 -0.01703 2.02964 A14 2.16754 -0.00293 0.12059 -0.09687 0.02108 2.18861 A15 2.06870 0.00086 -0.04236 0.03183 -0.01146 2.05724 A16 2.11149 -0.00036 0.02818 -0.01823 0.01022 2.12171 A17 2.08634 0.00056 -0.01328 0.01259 -0.00092 2.08542 A18 2.08535 -0.00021 -0.01492 0.00559 -0.00959 2.07575 A19 2.09364 -0.00024 -0.00124 -0.00165 -0.00301 2.09064 A20 2.09466 -0.00030 0.00043 -0.00320 -0.00272 2.09194 A21 2.09489 0.00054 0.00081 0.00485 0.00572 2.10060 A22 2.08770 0.00004 -0.01104 0.00562 -0.00574 2.08196 A23 2.09753 0.00001 0.00516 -0.00240 0.00285 2.10037 A24 2.09795 -0.00005 0.00586 -0.00325 0.00268 2.10063 A25 2.09860 0.00035 0.00694 -0.00165 0.00536 2.10396 A26 2.09226 0.00037 -0.00352 0.00613 0.00253 2.09479 A27 2.09232 -0.00072 -0.00343 -0.00449 -0.00798 2.08433 A28 2.10615 -0.00065 0.01938 -0.01617 0.00327 2.10941 A29 2.09977 0.00037 0.00886 0.00270 0.01070 2.11047 A30 2.07715 0.00028 -0.02843 0.01301 -0.01632 2.06083 A31 1.88933 -0.00258 -0.03512 -0.01463 -0.04976 1.83957 A32 2.13440 -0.00684 0.06596 -0.09064 -0.02581 2.10859 A33 2.07086 0.00687 -0.03880 0.07370 0.03360 2.10446 A34 2.07774 -0.00003 -0.02746 0.01606 -0.01229 2.06545 A35 2.10184 0.00067 0.01228 -0.00224 0.00999 2.11183 A36 2.10056 -0.00143 0.01016 -0.01453 -0.00465 2.09591 A37 2.08074 0.00075 -0.02251 0.01661 -0.00614 2.07460 A38 2.09686 -0.00002 0.00406 -0.00310 0.00094 2.09779 A39 2.09275 -0.00038 -0.00272 -0.00208 -0.00482 2.08793 A40 2.09358 0.00040 -0.00135 0.00515 0.00377 2.09735 A41 2.09032 -0.00044 -0.00671 -0.00017 -0.00714 2.08319 A42 2.09627 0.00015 0.00309 -0.00061 0.00247 2.09874 A43 2.09657 0.00030 0.00359 0.00070 0.00428 2.10086 A44 2.09517 0.00008 0.00128 0.00004 0.00113 2.09630 A45 2.09436 0.00024 -0.00006 0.00252 0.00253 2.09689 A46 2.09365 -0.00032 -0.00123 -0.00257 -0.00373 2.08992 A47 2.10435 -0.00026 0.01641 -0.01097 0.00543 2.10977 A48 2.08915 0.00035 -0.00865 0.00779 -0.00086 2.08828 A49 2.08969 -0.00009 -0.00776 0.00319 -0.00457 2.08512 A50 1.87133 -0.00746 -0.06480 -0.05331 -0.11811 1.75322 D1 -1.12930 0.00218 -0.13536 -0.09720 -0.23611 -1.36541 D2 3.04155 -0.00200 -0.16495 -0.18901 -0.34947 2.69208 D3 1.00420 0.00187 -0.07089 -0.07699 -0.15590 0.84831 D4 3.10987 -0.00024 -0.05229 -0.10110 -0.15424 2.95563 D5 0.99754 -0.00442 -0.08188 -0.19290 -0.26760 0.72994 D6 -1.03981 -0.00055 0.01218 -0.08088 -0.07403 -1.11383 D7 1.04181 0.00112 -0.00888 -0.04394 -0.05199 0.98982 D8 -1.07053 -0.00306 -0.03847 -0.13574 -0.16534 -1.23587 D9 -3.10787 0.00081 0.05559 -0.02373 0.02823 -3.07964 D10 2.05872 -0.00060 0.14166 0.14777 0.29263 2.35135 D11 -1.10373 -0.00062 0.10728 0.09806 0.20791 -0.89582 D12 -2.17328 0.00059 0.07042 0.13828 0.20865 -1.96463 D13 0.94746 0.00057 0.03604 0.08857 0.12393 1.07139 D14 -0.11121 0.00016 0.01713 0.09596 0.11088 -0.00033 D15 3.00953 0.00013 -0.01726 0.04625 0.02617 3.03570 D16 -0.72971 0.00019 0.01559 -0.02943 -0.01297 -0.74268 D17 -2.84711 -0.00087 -0.02235 0.00605 -0.01730 -2.86441 D18 1.35534 -0.00060 0.00017 -0.02020 -0.01990 1.33544 D19 2.79329 0.00161 -0.06181 -0.13803 -0.20130 2.59199 D20 -0.37410 0.00135 -0.10435 -0.20513 -0.31192 -0.68602 D21 -1.38138 -0.00433 -0.03853 -0.14261 -0.17560 -1.55698 D22 1.73441 -0.00460 -0.08107 -0.20971 -0.28621 1.44820 D23 0.67857 -0.00051 -0.09532 -0.15677 -0.25472 0.42386 D24 -2.48882 -0.00077 -0.13786 -0.22387 -0.36533 -2.85415 D25 -2.97062 -0.00132 0.13282 -0.02182 0.10275 -2.86787 D26 1.07400 0.00298 -0.10488 0.05798 -0.04583 1.02817 D27 -0.97234 -0.00162 -0.02565 -0.03130 -0.04977 -1.02211 D28 3.13087 -0.00089 -0.01768 -0.04623 -0.06093 3.06994 D29 -0.01617 -0.00090 -0.02666 -0.05818 -0.08231 -0.09848 D30 0.01357 -0.00058 0.02237 0.01896 0.04051 0.05407 D31 -3.13347 -0.00059 0.01339 0.00701 0.01913 -3.11434 D32 -3.12726 0.00068 0.02363 0.04887 0.07469 -3.05258 D33 -0.00201 0.00073 -0.00331 0.01629 0.01410 0.01210 D34 -0.01177 0.00043 -0.01941 -0.01861 -0.03758 -0.04935 D35 3.11348 0.00048 -0.04634 -0.05120 -0.09816 3.01532 D36 -0.00567 0.00040 -0.00935 -0.00433 -0.01318 -0.01885 D37 3.13654 0.00009 -0.00833 -0.00962 -0.01790 3.11864 D38 3.14136 0.00041 -0.00038 0.00759 0.00806 -3.13376 D39 0.00039 0.00009 0.00064 0.00229 0.00334 0.00372 D40 -0.00424 -0.00005 -0.00699 -0.01059 -0.01779 -0.02204 D41 -3.14003 -0.00031 0.00257 -0.00329 -0.00099 -3.14102 D42 3.13673 0.00027 -0.00801 -0.00530 -0.01305 3.12369 D43 0.00094 0.00001 0.00156 0.00200 0.00376 0.00470 D44 0.00599 -0.00010 0.00988 0.01094 0.02051 0.02650 D45 -3.13206 -0.00023 0.01572 0.01597 0.03180 -3.10026 D46 -3.14140 0.00016 0.00031 0.00364 0.00370 -3.13770 D47 0.00373 0.00003 0.00615 0.00867 0.01500 0.01873 D48 0.00213 -0.00009 0.00352 0.00372 0.00784 0.00997 D49 -3.12333 -0.00014 0.03011 0.03598 0.06650 -3.05684 D50 3.14019 0.00004 -0.00232 -0.00129 -0.00337 3.13682 D51 0.01472 -0.00001 0.02427 0.03097 0.05529 0.07001 D52 3.13293 0.00009 -0.01428 -0.02012 -0.03339 3.09954 D53 0.00120 0.00000 0.00198 -0.00145 0.00143 0.00263 D54 0.01227 0.00003 0.02023 0.02912 0.04894 0.06121 D55 -3.11946 -0.00005 0.03649 0.04779 0.08376 -3.03570 D56 -3.13518 0.00015 0.01058 0.01887 0.02993 -3.10524 D57 0.00807 -0.00043 0.01331 0.01001 0.02368 0.03175 D58 -0.01375 0.00004 -0.02267 -0.03053 -0.05291 -0.06666 D59 3.12950 -0.00054 -0.01994 -0.03939 -0.05916 3.07033 D60 -0.00280 -0.00006 -0.00462 -0.00843 -0.01308 -0.01588 D61 -3.14139 0.00001 0.00034 0.00010 0.00025 -3.14114 D62 3.12904 0.00001 -0.02070 -0.02706 -0.04748 3.08156 D63 -0.00955 0.00009 -0.01574 -0.01853 -0.03415 -0.04369 D64 -0.00536 0.00002 -0.00884 -0.01108 -0.02006 -0.02542 D65 -3.14104 0.00008 0.00092 0.00324 0.00408 -3.13696 D66 3.13322 -0.00005 -0.01380 -0.01963 -0.03349 3.09974 D67 -0.00245 0.00000 -0.00404 -0.00531 -0.00934 -0.01180 D68 0.00390 0.00004 0.00643 0.00966 0.01604 0.01994 D69 -3.13553 0.00016 0.00999 0.01693 0.02709 -3.10844 D70 3.13958 -0.00002 -0.00332 -0.00467 -0.00814 3.13144 D71 0.00014 0.00010 0.00023 0.00260 0.00291 0.00306 D72 0.00575 -0.00008 0.00948 0.01123 0.02095 0.02670 D73 -3.13750 0.00050 0.00675 0.02010 0.02720 -3.11030 D74 -3.13800 -0.00019 0.00592 0.00396 0.00995 -3.12805 D75 0.00194 0.00039 0.00319 0.01283 0.01620 0.01814 Item Value Threshold Converged? Maximum Force 0.037587 0.000450 NO RMS Force 0.006440 0.000300 NO Maximum Displacement 1.547337 0.001800 NO RMS Displacement 0.433425 0.001200 NO Predicted change in Energy=-4.548960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404858 0.176878 -0.126612 2 6 0 0.557021 0.080550 1.376774 3 6 0 1.825663 -0.132291 2.141347 4 6 0 1.890937 0.448899 3.390458 5 6 0 2.964270 0.255107 4.214733 6 6 0 3.997149 -0.551762 3.810184 7 6 0 3.923950 -1.174196 2.591117 8 6 0 2.847518 -0.970831 1.769253 9 1 0 2.791500 -1.543336 0.851483 10 1 0 4.711528 -1.841320 2.277565 11 1 0 4.848105 -0.711338 4.453523 12 1 0 2.996396 0.740215 5.177794 13 1 0 1.086891 1.094265 3.720560 14 8 0 -0.410710 -0.922045 1.648113 15 1 0 -0.556602 -0.879672 2.536378 16 1 0 0.067251 0.993479 1.732153 17 6 0 0.785046 1.476133 -0.742737 18 6 0 1.550002 1.517020 -1.876158 19 6 0 1.861572 2.709515 -2.474547 20 6 0 1.392427 3.885153 -1.952633 21 6 0 0.584285 3.854008 -0.844464 22 6 0 0.272268 2.659542 -0.256322 23 1 0 -0.386399 2.644531 0.595646 24 1 0 0.182585 4.770491 -0.440897 25 1 0 1.633700 4.824393 -2.425593 26 1 0 2.466095 2.716003 -3.368020 27 1 0 1.884870 0.597605 -2.338026 28 8 0 -0.979676 0.123113 -0.323568 29 1 0 -1.204506 -0.536011 0.263046 30 1 0 0.790268 -0.698334 -0.661264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514134 0.000000 3 C 2.694051 1.496437 0.000000 4 C 3.827820 2.443345 1.379246 0.000000 5 C 5.040237 3.725497 2.396964 1.367124 0.000000 6 C 5.379018 4.260960 2.770618 2.369308 1.371691 7 C 4.647091 3.792785 2.385512 2.721493 2.366437 8 C 3.298201 2.550650 1.373241 2.357750 2.738052 9 H 3.100301 2.811731 2.141878 3.350583 3.817813 10 H 5.329220 4.665290 3.356718 3.799917 3.346720 11 H 6.442748 5.339182 3.849235 3.349791 2.130697 12 H 5.930442 4.564369 3.369257 2.121668 1.078818 13 H 4.013415 2.608009 2.131698 1.082568 2.114934 14 O 2.241078 1.419621 2.422469 3.195753 4.400423 15 H 3.021955 1.872662 2.527808 2.912902 4.062160 16 H 2.058112 1.095267 2.127631 2.524356 3.886016 17 C 1.487353 2.547935 3.462347 4.400171 5.551255 18 C 2.483596 3.692022 4.351616 5.384642 6.378992 19 C 3.748208 4.842106 5.420667 6.285661 7.210169 20 C 4.249817 5.124242 5.752236 6.372203 7.326959 21 C 3.750839 4.378770 5.132900 5.588977 6.649202 22 C 2.489584 3.065826 3.994519 4.561363 5.746174 23 H 2.690178 2.841514 3.872099 4.221141 5.480340 24 H 4.609714 5.043777 5.779703 6.022782 7.057008 25 H 5.328673 6.174243 6.742589 7.282689 8.169622 26 H 4.604626 5.753542 6.235067 7.151755 7.987637 27 H 2.694030 3.978727 4.538836 5.730417 6.649892 28 O 1.399506 2.292251 3.743122 4.705374 6.014010 29 H 1.802802 2.173365 3.587886 4.509160 5.798310 30 H 1.095622 2.194234 3.040900 4.352478 5.423162 6 7 8 9 10 6 C 0.000000 7 C 1.370732 0.000000 8 C 2.379636 1.369497 0.000000 9 H 3.345253 2.108324 1.083145 0.000000 10 H 2.126550 1.078725 2.119119 2.410189 0.000000 11 H 1.078645 2.129990 3.357825 4.230430 2.455668 12 H 2.130979 3.349064 3.816804 4.896280 4.244683 13 H 3.344703 3.804006 3.342458 4.253732 4.882406 14 O 4.923503 4.443210 3.260845 3.357793 5.242003 15 H 4.739911 4.490555 3.490677 3.806456 5.361431 16 H 4.706388 4.506747 3.404377 3.825252 5.468352 17 C 5.929507 5.290703 4.068356 3.960378 5.961961 18 C 6.527088 5.730167 4.600215 4.283355 6.207021 19 C 7.395570 6.708023 5.703234 5.478502 7.170419 20 C 7.725338 7.256120 6.288903 6.268091 7.855157 21 C 7.261143 6.945460 5.935723 6.072837 7.695320 22 C 6.381511 6.011675 4.890243 5.023739 6.810681 23 H 6.305952 6.094562 4.990633 5.263338 6.995753 24 H 7.806982 7.650505 6.704432 6.952777 8.462707 25 H 8.565853 8.148355 7.256356 7.254495 8.719199 26 H 8.034241 7.264317 6.334809 6.004338 7.594985 27 H 6.601761 5.620816 4.500714 3.946970 5.936499 28 O 6.504779 5.850124 4.497114 4.287140 6.558559 29 H 6.296003 5.668179 4.344724 4.162815 6.384479 30 H 5.504490 4.541408 3.195927 2.647142 5.031840 11 12 13 14 15 11 H 0.000000 12 H 2.461788 0.000000 13 H 4.236056 2.427982 0.000000 14 O 5.964047 5.179781 3.256279 0.000000 15 H 5.737128 4.714330 2.828388 0.901163 0.000000 16 H 5.759238 4.529512 2.236869 1.976042 2.131822 17 C 6.949431 6.362730 4.489760 3.591275 4.254695 18 C 7.477160 7.242495 5.631736 4.713164 5.445400 19 C 8.283705 7.982750 6.448916 5.945403 6.621117 20 C 8.608616 7.956528 6.329891 6.271030 6.830335 21 C 8.190922 7.195942 5.358007 5.478470 5.927852 22 C 7.381311 6.374505 4.350780 4.113526 4.583910 23 H 7.317452 6.005481 3.786687 3.718701 4.026836 24 H 8.704761 7.465277 5.625845 6.092695 6.429222 25 H 9.396752 8.737789 7.210274 7.334592 7.871145 26 H 8.865505 8.787258 7.401365 6.831763 7.545031 27 H 7.524575 7.598907 6.131061 4.844412 5.648269 28 O 7.581552 6.815787 4.644223 2.302955 3.060042 29 H 7.363758 6.590226 4.456759 1.642420 2.388707 30 H 6.528955 6.405546 4.743603 2.612588 3.474457 16 17 18 19 20 16 H 0.000000 17 C 2.621691 0.000000 18 C 3.936059 1.368018 0.000000 19 C 4.884741 2.383129 1.370105 0.000000 20 C 4.867804 2.763356 2.374601 1.369166 0.000000 21 C 3.884444 2.388501 2.731028 2.366114 1.371896 22 C 2.602274 1.378404 2.358354 2.729269 2.373678 23 H 2.055095 2.128075 3.336277 3.805743 3.346205 24 H 4.359044 3.362568 3.809840 3.346992 2.129058 25 H 5.866559 3.842273 3.353744 2.127682 1.078923 26 H 5.893497 3.354894 2.121895 1.078789 2.126734 27 H 4.475133 2.127528 1.082027 2.116447 3.346491 28 O 2.465681 2.262877 3.279145 4.403281 4.736420 29 H 2.472849 3.003105 4.047029 5.237240 5.585694 30 H 3.018846 2.175999 2.638363 4.006136 4.799852 21 22 23 24 25 21 C 0.000000 22 C 1.367484 0.000000 23 H 2.116360 1.076994 0.000000 24 H 1.078968 2.120900 2.432668 0.000000 25 H 2.131405 3.353477 4.237981 2.459199 0.000000 26 H 3.347327 3.807720 4.883900 4.243040 2.454864 27 H 3.811353 3.344483 4.237334 4.889771 4.235150 28 O 4.078834 2.829375 2.748541 4.791946 5.774970 29 H 4.868122 3.558393 3.300873 5.529785 6.634615 30 H 4.560680 3.421642 3.760201 5.506895 5.858732 26 27 28 29 30 26 H 0.000000 27 H 2.426174 0.000000 28 O 5.278741 3.533951 0.000000 29 H 6.101930 4.194628 0.910553 0.000000 30 H 4.668257 2.385193 1.980282 2.204500 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 0.704723 1.155432 -0.605584 2 6 0 -0.570945 1.099563 0.208144 3 6 0 -1.697769 0.127682 0.049910 4 6 0 -2.386581 -0.201316 1.198656 5 6 0 -3.485820 -1.013503 1.166157 6 6 0 -3.937171 -1.501556 -0.033686 7 6 0 -3.291125 -1.144289 -1.188628 8 6 0 -2.187671 -0.334244 -1.146925 9 1 0 -1.756160 -0.011805 -2.086624 10 1 0 -3.658855 -1.490217 -2.141915 11 1 0 -4.803877 -2.142641 -0.069821 12 1 0 -3.991269 -1.270241 2.084010 13 1 0 -2.037924 0.170127 2.153865 14 8 0 -0.997480 2.446627 0.070988 15 1 0 -1.621082 2.566467 0.710405 16 1 0 -0.203171 1.064958 1.239238 17 6 0 1.751007 0.158196 -0.254829 18 6 0 2.407113 -0.541639 -1.230139 19 6 0 3.405391 -1.425299 -0.914269 20 6 0 3.775744 -1.607958 0.391139 21 6 0 3.158716 -0.876291 1.374014 22 6 0 2.167544 0.008573 1.050586 23 1 0 1.710178 0.598751 1.826745 24 1 0 3.461815 -0.987745 2.403519 25 1 0 4.564661 -2.300424 0.640492 26 1 0 3.908436 -1.965225 -1.701168 27 1 0 2.169947 -0.372131 -2.272158 28 8 0 1.284590 2.372338 -0.229403 29 1 0 0.550182 2.910597 -0.223997 30 1 0 0.531297 1.257694 -1.682549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9047193 0.3226866 0.2862401 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 1044.0996162612 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-13362/632817/Gau-7913.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998198 -0.058896 -0.009617 0.006267 Ang= -6.88 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= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 1624 163. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2212 57. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -692.534494705 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0021 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 0.005871761 0.003218551 -0.017048597 2 6 -0.012550553 0.017224531 -0.000261686 3 6 -0.012161331 0.001740746 -0.006671920 4 6 -0.012259004 0.016217362 0.003479020 5 6 0.003411632 0.006604982 0.016057362 6 6 0.012497333 -0.002290691 0.010549113 7 6 0.014382498 -0.010293668 -0.004085022 8 6 -0.002654534 -0.014206654 -0.021296861 9 1 -0.000500659 0.003195053 -0.003469600 10 1 0.002898224 -0.002049822 -0.001122869 11 1 0.003000892 -0.000454500 0.002024940 12 1 0.000089532 0.001315921 0.003326792 13 1 -0.001791512 0.001381779 -0.000098238 14 8 0.017171981 -0.034687698 -0.037885779 15 1 -0.018997381 -0.004815895 0.077259967 16 1 0.009666944 0.004633094 0.003239860 17 6 0.010486739 -0.006869714 0.003217073 18 6 0.009551168 -0.016558145 -0.010616650 19 6 0.010241751 0.002731119 -0.016062226 20 6 0.004391935 0.015026471 -0.008687095 21 6 -0.006861684 0.014926391 0.006166384 22 6 -0.006295395 -0.001214560 0.015808948 23 1 -0.002514851 0.000975007 0.003204877 24 1 -0.001416025 0.003161746 0.001319635 25 1 0.001073483 0.003265968 -0.001231486 26 1 0.002223304 0.000301371 -0.003151638 27 1 0.002455231 -0.002672232 0.001743474 28 8 -0.011153963 0.044823527 -0.056965281 29 1 -0.035846452 -0.048190411 0.038528721 30 1 0.015588938 0.003560373 0.002728785 ------------------------------------------------------------------- Cartesian Forces: Max 0.077259967 RMS 0.016737433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079001788 RMS 0.014812900 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 DE= 2.88D-02 DEPred=-4.55D-02 R=-6.34D-01 Trust test=-6.34D-01 RLast= 1.16D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00237 0.00244 0.00369 0.00369 Eigenvalues --- 0.01148 0.01162 0.01761 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01766 0.01766 0.01767 Eigenvalues --- 0.01769 0.01772 0.01777 0.03016 0.03946 Eigenvalues --- 0.04869 0.06032 0.08904 0.09557 0.15944 Eigenvalues --- 0.15985 0.15992 0.15994 0.15996 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16310 0.16955 0.18467 0.20330 0.21989 Eigenvalues --- 0.21991 0.21998 0.21998 0.22872 0.23330 Eigenvalues --- 0.23503 0.24740 0.26635 0.28326 0.28646 Eigenvalues --- 0.32016 0.32373 0.33671 0.34754 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34856 0.35788 Eigenvalues --- 0.38095 0.38111 0.38398 0.38462 0.39859 Eigenvalues --- 0.40745 0.41769 0.41784 0.41788 0.41790 Eigenvalues --- 0.41790 0.41790 0.41893 0.56881 RFO step: Lambda=-1.13986614D-02 EMin= 2.10572260D-03 Quartic linear search produced a step of -0.67583. Iteration 1 RMS(Cart)= 0.25715546 RMS(Int)= 0.01173084 Iteration 2 RMS(Cart)= 0.05457683 RMS(Int)= 0.00087390 Iteration 3 RMS(Cart)= 0.00065669 RMS(Int)= 0.00083222 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00083222 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86130 0.04202 0.04444 0.00983 0.05427 2.91557 R2 2.81069 0.02083 0.06384 -0.01618 0.04766 2.85835 R3 2.64468 0.04922 0.09329 -0.00017 0.09312 2.73781 R4 2.07043 0.00131 -0.00827 0.00599 -0.00229 2.06814 R5 2.82786 0.00502 0.06216 -0.03410 0.02806 2.85592 R6 2.68270 0.03667 0.07320 -0.00116 0.07204 2.75474 R7 2.06976 0.00059 -0.00602 0.00363 -0.00238 2.06737 R8 2.60640 0.02047 0.03935 -0.00363 0.03558 2.64198 R9 2.59505 0.02160 0.04593 -0.00627 0.03952 2.63457 R10 2.58349 0.02347 0.05000 -0.00636 0.04365 2.62714 R11 2.04576 0.00212 0.00590 -0.00059 0.00531 2.05107 R12 2.59212 0.02107 0.04138 -0.00273 0.03879 2.63092 R13 2.03867 0.00356 0.00980 -0.00138 0.00842 2.04709 R14 2.59031 0.02140 0.04340 -0.00384 0.03970 2.63001 R15 2.03834 0.00364 0.01001 -0.00143 0.00858 2.04692 R16 2.58797 0.02214 0.04771 -0.00627 0.04142 2.62940 R17 2.03850 0.00371 0.01004 -0.00143 0.00860 2.04710 R18 2.04685 0.00128 -0.00805 0.01040 0.00235 2.04919 R19 1.70295 0.07900 0.13670 -0.00731 0.12939 1.83234 R20 2.58518 0.02605 0.05465 -0.00847 0.04612 2.63130 R21 2.60481 0.02075 0.03875 -0.00281 0.03590 2.64071 R22 2.58912 0.02363 0.04606 -0.00413 0.04190 2.63102 R23 2.04474 0.00229 0.00228 0.00282 0.00510 2.04983 R24 2.58735 0.02049 0.04647 -0.00629 0.04021 2.62756 R25 2.03861 0.00386 0.00977 -0.00111 0.00866 2.04727 R26 2.59251 0.02223 0.04226 -0.00271 0.03960 2.63211 R27 2.03887 0.00362 0.00964 -0.00124 0.00840 2.04727 R28 2.58417 0.02231 0.04983 -0.00716 0.04269 2.62686 R29 2.03895 0.00371 0.00955 -0.00111 0.00844 2.04739 R30 2.03522 0.00406 0.01151 -0.00177 0.00974 2.04496 R31 1.72070 0.06855 0.12675 -0.00959 0.11716 1.83786 A1 2.02772 -0.01035 -0.03681 -0.01256 -0.05388 1.97384 A2 1.80977 0.03151 0.04172 0.06931 0.11107 1.92084 A3 1.98052 -0.00657 -0.03626 -0.02333 -0.06402 1.91650 A4 1.80096 -0.00770 0.03942 0.01746 0.05732 1.85829 A5 1.98858 -0.00066 -0.04025 -0.03065 -0.07418 1.91440 A6 1.82208 -0.00088 0.05302 -0.00005 0.05475 1.87683 A7 2.21623 -0.03863 -0.09580 -0.07233 -0.16810 2.04814 A8 1.73777 0.05238 0.08375 0.03487 0.11748 1.85525 A9 1.79692 0.00971 0.03798 0.03081 0.06700 1.86392 A10 1.96038 -0.02578 -0.06159 0.01056 -0.04985 1.91054 A11 1.90908 0.00843 -0.01257 0.00481 -0.00783 1.90125 A12 1.79448 0.00401 0.07894 0.00625 0.08320 1.87768 A13 2.02964 0.00975 0.01151 0.01761 0.03025 2.05989 A14 2.18861 -0.01238 -0.01424 -0.02762 -0.04075 2.14786 A15 2.05724 0.00284 0.00775 0.00641 0.01458 2.07182 A16 2.12171 -0.00249 -0.00691 -0.00410 -0.01128 2.11042 A17 2.08542 0.00050 0.00062 0.00255 0.00334 2.08876 A18 2.07575 0.00200 0.00648 0.00149 0.00815 2.08390 A19 2.09064 0.00038 0.00203 -0.00012 0.00190 2.09253 A20 2.09194 -0.00006 0.00184 -0.00164 0.00020 2.09214 A21 2.10060 -0.00032 -0.00386 0.00173 -0.00213 2.09848 A22 2.08196 0.00120 0.00388 0.00164 0.00561 2.08757 A23 2.10037 -0.00048 -0.00192 -0.00043 -0.00242 2.09795 A24 2.10063 -0.00070 -0.00181 -0.00108 -0.00297 2.09766 A25 2.10396 -0.00088 -0.00362 -0.00013 -0.00381 2.10015 A26 2.09479 0.00036 -0.00171 0.00240 0.00072 2.09551 A27 2.08433 0.00053 0.00540 -0.00225 0.00317 2.08751 A28 2.10941 -0.00098 -0.00221 -0.00336 -0.00576 2.10365 A29 2.11047 -0.00203 -0.00723 -0.00218 -0.00909 2.10138 A30 2.06083 0.00312 0.01103 0.00532 0.01667 2.07750 A31 1.83957 0.01791 0.03363 0.01736 0.05099 1.89056 A32 2.10859 -0.00323 0.01744 -0.02647 -0.00855 2.10005 A33 2.10446 0.00421 -0.02271 0.02537 0.00329 2.10775 A34 2.06545 -0.00085 0.00831 -0.00078 0.00791 2.07336 A35 2.11183 0.00059 -0.00675 0.00267 -0.00411 2.10772 A36 2.09591 -0.00187 0.00314 -0.00874 -0.00550 2.09041 A37 2.07460 0.00131 0.00415 0.00597 0.01021 2.08481 A38 2.09779 -0.00103 -0.00063 -0.00156 -0.00219 2.09560 A39 2.08793 0.00079 0.00326 -0.00059 0.00269 2.09062 A40 2.09735 0.00025 -0.00255 0.00210 -0.00043 2.09692 A41 2.08319 0.00037 0.00482 -0.00104 0.00389 2.08708 A42 2.09874 -0.00002 -0.00167 0.00039 -0.00128 2.09746 A43 2.10086 -0.00033 -0.00290 0.00056 -0.00233 2.09853 A44 2.09630 0.00136 -0.00076 0.00192 0.00123 2.09753 A45 2.09689 -0.00072 -0.00171 0.00023 -0.00150 2.09539 A46 2.08992 -0.00064 0.00252 -0.00220 0.00029 2.09022 A47 2.10977 -0.00035 -0.00367 -0.00155 -0.00529 2.10449 A48 2.08828 0.00123 0.00058 0.00347 0.00403 2.09231 A49 2.08512 -0.00087 0.00309 -0.00201 0.00106 2.08618 A50 1.75322 0.03404 0.07982 0.02140 0.10122 1.85444 D1 -1.36541 0.01180 0.15957 0.00536 0.16387 -1.20154 D2 2.69208 0.02401 0.23618 0.00930 0.24581 2.93789 D3 0.84831 0.00247 0.10536 -0.01464 0.08864 0.93695 D4 2.95563 0.00600 0.10424 -0.05370 0.05021 3.00584 D5 0.72994 0.01820 0.18085 -0.04977 0.13215 0.86209 D6 -1.11383 -0.00333 0.05003 -0.07371 -0.02502 -1.13885 D7 0.98982 -0.00808 0.03513 -0.08291 -0.04677 0.94306 D8 -1.23587 0.00413 0.11174 -0.07898 0.03517 -1.20070 D9 -3.07964 -0.01741 -0.01908 -0.10292 -0.12199 3.08155 D10 2.35135 -0.01839 -0.19776 0.05717 -0.13952 2.21183 D11 -0.89582 -0.01700 -0.14051 0.03615 -0.10315 -0.99896 D12 -1.96463 0.00999 -0.14101 0.14596 0.00490 -1.95973 D13 1.07139 0.01137 -0.08376 0.12494 0.04127 1.11266 D14 -0.00033 0.00422 -0.07494 0.14257 0.06640 0.06607 D15 3.03570 0.00560 -0.01768 0.12155 0.10277 3.13847 D16 -0.74268 -0.00279 0.00877 -0.02824 -0.01852 -0.76120 D17 -2.86441 -0.00133 0.01169 -0.05120 -0.04202 -2.90643 D18 1.33544 0.00305 0.01345 -0.02454 -0.00955 1.32589 D19 2.59199 -0.01061 0.13604 -0.24216 -0.10592 2.48607 D20 -0.68602 -0.00838 0.21080 -0.27309 -0.06211 -0.74813 D21 -1.55698 0.00527 0.11867 -0.24451 -0.12493 -1.68190 D22 1.44820 0.00751 0.19343 -0.27544 -0.08112 1.36709 D23 0.42386 0.00074 0.17214 -0.22807 -0.05700 0.36685 D24 -2.85415 0.00297 0.24690 -0.25900 -0.01319 -2.86734 D25 -2.86787 -0.01799 -0.06944 -0.04255 -0.11177 -2.97964 D26 1.02817 0.00822 0.03097 0.01556 0.04723 1.07541 D27 -1.02211 0.00807 0.03364 0.00130 0.03401 -0.98810 D28 3.06994 -0.00062 0.04118 -0.04125 0.00001 3.06994 D29 -0.09848 0.00007 0.05563 -0.04403 0.01165 -0.08683 D30 0.05407 -0.00137 -0.02738 -0.00986 -0.03725 0.01682 D31 -3.11434 -0.00069 -0.01293 -0.01264 -0.02561 -3.13995 D32 -3.05258 -0.00162 -0.05047 0.03465 -0.01574 -3.06832 D33 0.01210 0.00037 -0.00953 0.03143 0.02200 0.03410 D34 -0.04935 0.00111 0.02540 0.00401 0.02942 -0.01993 D35 3.01532 0.00310 0.06634 0.00079 0.06717 3.08249 D36 -0.01885 0.00059 0.00891 0.00985 0.01870 -0.00015 D37 3.11864 0.00065 0.01210 0.00107 0.01309 3.13173 D38 -3.13376 -0.00006 -0.00545 0.01259 0.00715 -3.12661 D39 0.00372 -0.00001 -0.00225 0.00382 0.00155 0.00528 D40 -0.02204 0.00051 0.01203 -0.00351 0.00845 -0.01358 D41 -3.14102 -0.00030 0.00067 -0.01018 -0.00954 3.13262 D42 3.12369 0.00046 0.00882 0.00531 0.01407 3.13775 D43 0.00470 -0.00035 -0.00254 -0.00136 -0.00392 0.00078 D44 0.02650 -0.00073 -0.01386 -0.00215 -0.01602 0.01048 D45 -3.10026 -0.00121 -0.02149 -0.00385 -0.02531 -3.12557 D46 -3.13770 0.00008 -0.00250 0.00452 0.00198 -3.13572 D47 0.01873 -0.00040 -0.01014 0.00283 -0.00732 0.01141 D48 0.00997 -0.00016 -0.00530 0.00176 -0.00350 0.00648 D49 -3.05684 -0.00188 -0.04494 0.00520 -0.03964 -3.09647 D50 3.13682 0.00031 0.00228 0.00348 0.00573 -3.14063 D51 0.07001 -0.00140 -0.03737 0.00692 -0.03041 0.03960 D52 3.09954 0.00020 0.02257 -0.01301 0.00843 3.10797 D53 0.00263 -0.00071 -0.00097 -0.01052 -0.01232 -0.00969 D54 0.06121 -0.00146 -0.03307 0.00595 -0.02699 0.03422 D55 -3.03570 -0.00237 -0.05661 0.00844 -0.04773 -3.08343 D56 -3.10524 0.00045 -0.02023 0.01804 -0.00313 -3.10837 D57 0.03175 -0.00036 -0.01600 -0.00348 -0.02026 0.01149 D58 -0.06666 0.00165 0.03576 -0.00405 0.03172 -0.03494 D59 3.07033 0.00084 0.03999 -0.02557 0.01459 3.08493 D60 -0.01588 0.00044 0.00884 -0.00290 0.00577 -0.01011 D61 -3.14114 0.00004 -0.00017 0.00016 0.00002 -3.14111 D62 3.08156 0.00126 0.03209 -0.00574 0.02606 3.10762 D63 -0.04369 0.00086 0.02308 -0.00267 0.02031 -0.02338 D64 -0.02542 0.00049 0.01356 -0.00207 0.01163 -0.01379 D65 -3.13696 -0.00023 -0.00276 0.00099 -0.00166 -3.13861 D66 3.09974 0.00090 0.02263 -0.00518 0.01743 3.11717 D67 -0.01180 0.00017 0.00631 -0.00212 0.00414 -0.00765 D68 0.01994 -0.00031 -0.01084 0.00383 -0.00691 0.01303 D69 -3.10844 -0.00046 -0.01831 0.00863 -0.00980 -3.11824 D70 3.13144 0.00042 0.00550 0.00076 0.00640 3.13784 D71 0.00306 0.00028 -0.00197 0.00556 0.00351 0.00657 D72 0.02670 -0.00069 -0.01416 -0.00074 -0.01511 0.01159 D73 -3.11030 0.00011 -0.01838 0.02073 0.00195 -3.10835 D74 -3.12805 -0.00055 -0.00673 -0.00551 -0.01224 -3.14029 D75 0.01814 0.00025 -0.01095 0.01597 0.00482 0.02296 Item Value Threshold Converged? Maximum Force 0.079002 0.000450 NO RMS Force 0.014813 0.000300 NO Maximum Displacement 0.954171 0.001800 NO RMS Displacement 0.299330 0.001200 NO Predicted change in Energy=-1.723411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214951 0.092518 -0.080887 2 6 0 0.276789 0.006165 1.458303 3 6 0 1.644832 -0.083016 2.094302 4 6 0 1.855407 0.597044 3.297546 5 6 0 3.062800 0.487789 3.977977 6 6 0 4.081266 -0.308055 3.460640 7 6 0 3.875209 -1.001947 2.271947 8 6 0 2.664063 -0.893091 1.595695 9 1 0 2.510556 -1.475667 0.694066 10 1 0 4.657257 -1.635011 1.870545 11 1 0 5.026976 -0.390197 3.982341 12 1 0 3.210983 1.029466 4.904319 13 1 0 1.071969 1.230754 3.700887 14 8 0 -0.510868 -1.161346 1.834511 15 1 0 -0.615429 -1.160751 2.798492 16 1 0 -0.237678 0.890637 1.845449 17 6 0 0.744139 1.401542 -0.623383 18 6 0 1.734682 1.407885 -1.601971 19 6 0 2.200126 2.606307 -2.136372 20 6 0 1.667782 3.815572 -1.703219 21 6 0 0.656569 3.817913 -0.745364 22 6 0 0.193802 2.619301 -0.214814 23 1 0 -0.613398 2.631374 0.505830 24 1 0 0.221182 4.754520 -0.418205 25 1 0 2.026730 4.748978 -2.119872 26 1 0 2.971020 2.592713 -2.897442 27 1 0 2.134401 0.468991 -1.969846 28 8 0 -1.158540 -0.012889 -0.529649 29 1 0 -1.560048 -0.730866 -0.010842 30 1 0 0.770729 -0.740870 -0.521700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542851 0.000000 3 C 2.608988 1.511287 0.000000 4 C 3.789387 2.494792 1.398077 0.000000 5 C 4.974019 3.787159 2.425837 1.390224 0.000000 6 C 5.258447 4.310700 2.802452 2.408371 1.392221 7 C 4.486777 3.824517 2.418796 2.772765 2.406213 8 C 3.127379 2.554724 1.394153 2.402233 2.782281 9 H 2.886097 2.787400 2.156297 3.391675 3.865773 10 H 5.150391 4.695945 3.396095 3.856003 3.389667 11 H 6.316520 5.393713 3.885608 3.391524 2.151480 12 H 5.891211 4.640223 3.403916 2.146229 1.083274 13 H 4.041272 2.676025 2.152970 1.085380 2.142939 14 O 2.401612 1.457744 2.424320 3.291149 4.481651 15 H 3.248237 1.988430 2.601188 3.073098 4.199791 16 H 2.133691 1.094006 2.133957 2.564330 3.950079 17 C 1.512576 2.549296 3.225053 4.154012 5.232939 18 C 2.520609 3.668181 3.986639 4.967626 5.809157 19 C 3.805925 4.835458 5.043749 5.803742 6.528215 20 C 4.313213 5.142146 5.442488 5.949939 6.730246 21 C 3.809872 4.419254 4.925201 5.306254 6.260162 22 C 2.530418 3.103979 3.839273 4.380311 5.509446 23 H 2.734263 2.931103 3.871790 4.245842 5.492285 24 H 4.674194 5.106001 5.633934 5.810516 6.753237 25 H 5.396538 6.193538 6.422871 6.827615 7.510988 26 H 4.666891 5.737737 5.816855 6.603420 7.191002 27 H 2.719225 3.926466 4.130579 5.276329 6.019873 28 O 1.448784 2.452037 3.840433 4.909512 6.195892 29 H 1.957930 2.464868 3.888778 4.937014 6.226276 30 H 1.094413 2.173120 2.835541 4.189651 5.197142 6 7 8 9 10 6 C 0.000000 7 C 1.391739 0.000000 8 C 2.414281 1.391417 0.000000 9 H 3.388861 2.139251 1.084386 0.000000 10 H 2.149646 1.083278 2.144484 2.453124 0.000000 11 H 1.083183 2.150873 3.395930 4.280580 2.479100 12 H 2.151875 3.390755 3.865532 4.948992 4.288931 13 H 3.388440 3.858106 3.387819 4.293626 4.941362 14 O 4.945715 4.410717 3.195181 3.244752 5.189910 15 H 4.819178 4.524191 3.503346 3.781476 5.374684 16 H 4.764345 4.547485 3.415284 3.804979 5.508168 17 C 5.544221 4.895232 3.725018 3.624118 5.545523 18 C 5.837888 5.039483 4.047631 3.766782 5.464342 19 C 6.584735 5.937901 5.137056 4.976973 6.331007 20 C 7.035243 6.624437 5.834974 5.869791 7.170607 21 C 6.814883 6.534131 5.630644 5.790614 7.251404 22 C 6.098423 5.731508 4.660154 4.791886 6.509249 23 H 6.277820 6.038857 4.934715 5.163556 6.916957 24 H 7.454888 7.329785 6.474486 6.730053 8.108221 25 H 7.806204 7.468473 6.785616 6.848251 7.974862 26 H 7.076178 6.360953 5.695027 5.446345 6.591718 27 H 5.821018 4.815275 3.853426 3.319581 5.053734 28 O 6.592806 5.845152 4.461405 4.135150 6.497361 29 H 6.637347 5.901409 4.522211 4.197790 6.558351 30 H 5.196731 4.184545 2.844512 2.246111 4.650529 11 12 13 14 15 11 H 0.000000 12 H 2.482602 0.000000 13 H 4.283548 2.462549 0.000000 14 O 5.989621 5.298637 3.422116 0.000000 15 H 5.816527 4.886000 3.062830 0.969635 0.000000 16 H 5.824382 4.611858 2.296412 2.070117 2.293290 17 C 6.539550 6.064590 4.340041 3.766256 4.485867 18 C 6.727321 6.682401 5.347044 4.842815 5.611149 19 C 7.376229 7.285574 6.102334 6.108405 6.816961 20 C 7.829321 7.335082 6.020020 6.483191 7.088176 21 C 7.691544 6.798485 5.160920 5.728148 6.242114 22 C 7.073384 6.151138 4.246406 4.357704 4.901394 23 H 7.282159 6.044726 3.874350 4.020029 4.431311 24 H 8.302323 7.151518 5.487047 6.372448 6.785093 25 H 8.523474 8.035950 6.868094 7.550396 8.129958 26 H 7.775353 7.960452 6.999948 6.971935 7.706801 27 H 6.673359 6.980495 5.819472 4.912085 5.740616 28 O 7.665574 7.050336 4.941584 2.706970 3.562173 29 H 7.710411 7.072504 4.955038 2.165968 2.994906 30 H 6.206851 6.207303 4.669935 2.714963 3.622349 16 17 18 19 20 16 H 0.000000 17 C 2.705572 0.000000 18 C 4.005303 1.392426 0.000000 19 C 4.974063 2.420845 1.392277 0.000000 20 C 4.977857 2.801196 2.410742 1.390443 0.000000 21 C 4.010104 2.421032 2.775668 2.405298 1.392854 22 C 2.723809 1.397403 2.401259 2.778109 2.412267 23 H 2.228432 2.151864 3.384262 3.859764 3.389101 24 H 4.501585 3.399712 3.859009 3.388678 2.150707 25 H 5.978136 3.884565 3.393584 2.149739 1.083370 26 H 5.973928 3.398416 2.147229 1.083370 2.149414 27 H 4.512318 2.148358 1.084725 2.144800 3.389458 28 O 2.702856 2.372675 3.396941 4.552184 4.901272 29 H 2.797096 3.198695 4.238065 5.458343 5.826931 30 H 3.046652 2.144988 2.591011 3.981700 4.791852 21 22 23 24 25 21 C 0.000000 22 C 1.390075 0.000000 23 H 2.141536 1.082149 0.000000 24 H 1.083434 2.145059 2.461323 0.000000 25 H 2.152555 3.394760 4.283554 2.481070 0.000000 26 H 3.389578 3.861365 4.942855 4.287381 2.479068 27 H 3.859873 3.386723 4.284305 4.943051 4.283969 28 O 4.244549 2.975965 2.891630 4.964296 5.945597 29 H 5.113150 3.786979 3.530971 5.781711 6.880529 30 H 4.565693 3.423123 3.787302 5.523769 5.854069 26 27 28 29 30 26 H 0.000000 27 H 2.463851 0.000000 28 O 5.426681 3.626270 0.000000 29 H 6.317374 4.350437 0.972554 0.000000 30 H 4.647387 2.328195 2.062062 2.386126 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 0.671235 1.353306 -0.557145 2 6 0 -0.589199 1.355108 0.332624 3 6 0 -1.576666 0.227369 0.140006 4 6 0 -2.210690 -0.291233 1.273004 5 6 0 -3.191087 -1.270140 1.157748 6 6 0 -3.552294 -1.745721 -0.099881 7 6 0 -2.938506 -1.223866 -1.234724 8 6 0 -1.960343 -0.241495 -1.115630 9 1 0 -1.526109 0.180556 -2.015190 10 1 0 -3.224518 -1.577906 -2.217753 11 1 0 -4.309619 -2.514294 -0.194965 12 1 0 -3.664863 -1.666621 2.047591 13 1 0 -1.925380 0.063689 2.258234 14 8 0 -1.255381 2.629897 0.095699 15 1 0 -1.968496 2.726560 0.745557 16 1 0 -0.243443 1.350783 1.370546 17 6 0 1.627157 0.227826 -0.229436 18 6 0 2.066473 -0.635182 -1.229970 19 6 0 2.977098 -1.649457 -0.946343 20 6 0 3.468620 -1.803310 0.345194 21 6 0 3.056817 -0.927076 1.346530 22 6 0 2.148202 0.084964 1.059299 23 1 0 1.859089 0.778908 1.837696 24 1 0 3.451494 -1.026437 2.350615 25 1 0 4.179369 -2.590222 0.567224 26 1 0 3.308575 -2.311665 -1.737099 27 1 0 1.713761 -0.504246 -2.247358 28 8 0 1.410072 2.586089 -0.374544 29 1 0 0.750465 3.300769 -0.371133 30 1 0 0.381248 1.295691 -1.610866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7692474 0.3705021 0.3056517 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 1037.5638541179 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= 1.32D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997986 -0.061486 -0.015472 0.001940 Ang= -7.27 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 -0.004330 -0.004520 -0.003783 Ang= -0.84 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= 15322800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1810 737. Iteration 1 A^-1*A deviation from unit magnitude is 1.21D-14 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1635 547. Error on total polarization charges = 0.01606 SCF Done: E(RB3LYP) = -692.573268762 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.006859100 -0.000829006 -0.002211700 2 6 -0.007379315 -0.003576038 0.001685050 3 6 -0.001974912 0.002738014 0.001129634 4 6 0.001756813 0.001912735 -0.001260690 5 6 0.001401819 -0.000077408 -0.000504998 6 6 -0.000665106 0.000308748 0.000554672 7 6 -0.000271450 0.000158283 -0.000521151 8 6 0.000581937 -0.003232035 -0.000489276 9 1 0.000311071 0.001616548 -0.000010179 10 1 0.000264016 -0.000007661 -0.000051652 11 1 0.000114898 -0.000145854 0.000148688 12 1 0.000088441 -0.000083160 0.000246299 13 1 -0.000095134 -0.000418823 -0.000486320 14 8 0.001405980 0.002482570 -0.002197536 15 1 0.000823043 0.000195341 -0.005224055 16 1 0.000836810 -0.000171369 0.000929034 17 6 -0.000294077 -0.001665684 -0.000374049 18 6 0.001310831 -0.000003823 -0.000741107 19 6 0.000211543 0.000402708 -0.000169993 20 6 -0.000000734 -0.000407447 -0.000266763 21 6 -0.000362401 -0.000263049 0.000070096 22 6 0.001388650 0.000408868 -0.000151251 23 1 -0.000191442 0.000376895 0.000590543 24 1 -0.000017674 0.000157630 0.000080367 25 1 0.000055607 0.000162198 0.000114321 26 1 0.000152219 0.000037162 -0.000066593 27 1 0.000525353 -0.000034765 0.001354938 28 8 0.003411576 -0.003807601 0.008169106 29 1 0.001606473 0.003004785 -0.001612403 30 1 0.001864265 0.000761239 0.001266968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008169106 RMS 0.001907977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727185 RMS 0.001667153 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 2 4 DE= -9.92D-03 DEPred=-1.72D-02 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.2426D-01 3.0320D+00 Trust test= 5.76D-01 RLast= 1.01D+00 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00240 0.00242 0.00369 0.00373 Eigenvalues --- 0.01152 0.01162 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 0.01766 Eigenvalues --- 0.01767 0.01768 0.01784 0.04154 0.04801 Eigenvalues --- 0.05199 0.05303 0.08043 0.08331 0.15969 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16304 0.17889 0.19516 0.20259 0.21916 Eigenvalues --- 0.21998 0.21999 0.22001 0.22322 0.23055 Eigenvalues --- 0.23490 0.24953 0.27120 0.28543 0.28602 Eigenvalues --- 0.31956 0.32364 0.33370 0.34707 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34845 0.35689 Eigenvalues --- 0.38042 0.38226 0.38256 0.38503 0.39884 Eigenvalues --- 0.41387 0.41569 0.41789 0.41789 0.41790 Eigenvalues --- 0.41790 0.41810 0.41867 0.46944 RFO step: Lambda=-3.63190635D-03 EMin= 2.11182797D-03 Quartic linear search produced a step of 0.08838. Iteration 1 RMS(Cart)= 0.13178591 RMS(Int)= 0.00460026 Iteration 2 RMS(Cart)= 0.00963791 RMS(Int)= 0.00014715 Iteration 3 RMS(Cart)= 0.00005558 RMS(Int)= 0.00014517 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91557 -0.00625 -0.00102 -0.01585 -0.01687 2.89870 R2 2.85835 0.00009 -0.00414 0.00479 0.00066 2.85901 R3 2.73781 -0.00673 -0.00397 -0.01856 -0.02253 2.71528 R4 2.06814 -0.00015 0.00088 -0.00100 -0.00012 2.06802 R5 2.85592 0.00069 -0.00565 0.00740 0.00175 2.85767 R6 2.75474 -0.00527 -0.00321 -0.01491 -0.01812 2.73662 R7 2.06737 -0.00020 0.00058 -0.00082 -0.00024 2.06713 R8 2.64198 -0.00020 -0.00200 0.00013 -0.00184 2.64014 R9 2.63457 0.00174 -0.00251 0.00523 0.00276 2.63733 R10 2.62714 0.00099 -0.00268 0.00318 0.00049 2.62763 R11 2.05107 -0.00036 -0.00030 -0.00113 -0.00143 2.04964 R12 2.63092 -0.00061 -0.00198 -0.00175 -0.00378 2.62714 R13 2.04709 0.00018 -0.00054 0.00065 0.00011 2.04720 R14 2.63001 0.00019 -0.00217 0.00046 -0.00174 2.62827 R15 2.04692 0.00018 -0.00055 0.00067 0.00012 2.04704 R16 2.62940 -0.00025 -0.00258 -0.00000 -0.00257 2.62683 R17 2.04710 0.00022 -0.00055 0.00079 0.00024 2.04734 R18 2.04919 -0.00090 0.00126 -0.00546 -0.00420 2.04499 R19 1.83234 -0.00528 -0.00644 -0.00971 -0.01615 1.81619 R20 2.63130 0.00116 -0.00307 0.00480 0.00175 2.63305 R21 2.64071 0.00030 -0.00189 0.00113 -0.00075 2.63996 R22 2.63102 0.00031 -0.00232 0.00130 -0.00100 2.63002 R23 2.04983 -0.00024 0.00015 -0.00157 -0.00142 2.04841 R24 2.62756 -0.00014 -0.00252 -0.00008 -0.00261 2.62494 R25 2.04727 0.00015 -0.00051 0.00057 0.00006 2.04733 R26 2.63211 0.00028 -0.00203 0.00066 -0.00139 2.63072 R27 2.04727 0.00011 -0.00052 0.00044 -0.00008 2.04719 R28 2.62686 -0.00013 -0.00274 0.00032 -0.00244 2.62442 R29 2.04739 0.00017 -0.00050 0.00059 0.00009 2.04748 R30 2.04496 0.00054 -0.00064 0.00175 0.00111 2.04607 R31 1.83786 -0.00374 -0.00622 -0.00646 -0.01268 1.82518 A1 1.97384 0.00136 0.00005 0.00964 0.00968 1.98352 A2 1.92084 -0.00515 0.00436 -0.02423 -0.02007 1.90077 A3 1.91650 -0.00044 -0.00092 -0.02059 -0.02154 1.89496 A4 1.85829 0.00442 -0.00009 0.03019 0.03009 1.88838 A5 1.91440 -0.00203 -0.00129 -0.01602 -0.01754 1.89686 A6 1.87683 0.00198 -0.00209 0.02326 0.02102 1.89785 A7 2.04814 -0.00426 -0.00233 -0.02244 -0.02486 2.02328 A8 1.85525 -0.00521 -0.00057 -0.03545 -0.03604 1.81921 A9 1.86392 0.00330 0.00095 0.01678 0.01802 1.88194 A10 1.91054 0.00616 0.00365 0.01457 0.01727 1.92781 A11 1.90125 -0.00058 0.00095 0.00225 0.00308 1.90432 A12 1.87768 0.00081 -0.00297 0.02836 0.02541 1.90309 A13 2.05989 0.00375 0.00117 0.01293 0.01376 2.07365 A14 2.14786 -0.00303 -0.00174 -0.00533 -0.00743 2.14043 A15 2.07182 -0.00066 0.00028 -0.00387 -0.00380 2.06802 A16 2.11042 0.00011 -0.00009 0.00155 0.00149 2.11191 A17 2.08876 -0.00059 0.00021 -0.00437 -0.00418 2.08458 A18 2.08390 0.00049 -0.00013 0.00292 0.00276 2.08666 A19 2.09253 0.00021 -0.00010 0.00081 0.00067 2.09320 A20 2.09214 0.00004 -0.00022 0.00069 0.00048 2.09261 A21 2.09848 -0.00024 0.00032 -0.00144 -0.00111 2.09736 A22 2.08757 0.00011 -0.00001 -0.00013 -0.00021 2.08736 A23 2.09795 -0.00002 0.00004 0.00026 0.00031 2.09825 A24 2.09766 -0.00008 -0.00003 -0.00009 -0.00010 2.09756 A25 2.10015 -0.00005 0.00014 -0.00027 -0.00013 2.10002 A26 2.09551 -0.00009 0.00029 -0.00079 -0.00051 2.09500 A27 2.08751 0.00014 -0.00043 0.00108 0.00065 2.08816 A28 2.10365 0.00030 -0.00022 0.00241 0.00217 2.10582 A29 2.10138 -0.00047 0.00014 -0.00221 -0.00220 2.09918 A30 2.07750 0.00019 0.00003 0.00070 0.00059 2.07809 A31 1.89056 -0.00056 0.00011 -0.00249 -0.00238 1.88818 A32 2.10005 -0.00121 -0.00304 0.00080 -0.00254 2.09750 A33 2.10775 0.00169 0.00326 0.00420 0.00715 2.11490 A34 2.07336 -0.00043 -0.00039 -0.00224 -0.00288 2.07048 A35 2.10772 0.00029 0.00052 0.00203 0.00252 2.11024 A36 2.09041 -0.00070 -0.00090 -0.00329 -0.00428 2.08613 A37 2.08481 0.00042 0.00036 0.00174 0.00201 2.08682 A38 2.09560 -0.00032 -0.00011 -0.00131 -0.00142 2.09418 A39 2.09062 0.00019 -0.00019 0.00104 0.00084 2.09146 A40 2.09692 0.00013 0.00030 0.00034 0.00063 2.09755 A41 2.08708 0.00020 -0.00029 0.00067 0.00032 2.08740 A42 2.09746 0.00001 0.00011 0.00053 0.00061 2.09807 A43 2.09853 -0.00021 0.00017 -0.00096 -0.00081 2.09772 A44 2.09753 0.00024 0.00021 0.00101 0.00118 2.09871 A45 2.09539 -0.00014 0.00009 -0.00068 -0.00059 2.09480 A46 2.09022 -0.00010 -0.00030 -0.00025 -0.00055 2.08967 A47 2.10449 0.00003 0.00001 0.00083 0.00084 2.10533 A48 2.09231 0.00034 0.00028 0.00187 0.00214 2.09445 A49 2.08618 -0.00038 -0.00031 -0.00273 -0.00305 2.08313 A50 1.85444 -0.00037 -0.00149 0.00087 -0.00062 1.85382 D1 -1.20154 0.00270 -0.00638 0.05355 0.04745 -1.15409 D2 2.93789 0.00169 -0.00916 0.07818 0.06864 3.00653 D3 0.93695 0.00167 -0.00594 0.05461 0.04865 0.98560 D4 3.00584 -0.00024 -0.00919 0.02567 0.01691 3.02275 D5 0.86209 -0.00125 -0.01197 0.05030 0.03811 0.90019 D6 -1.13885 -0.00127 -0.00875 0.02673 0.01811 -1.12074 D7 0.94306 0.00072 -0.00873 0.02435 0.01585 0.95891 D8 -1.20070 -0.00030 -0.01150 0.04898 0.03705 -1.16365 D9 3.08155 -0.00031 -0.00829 0.02541 0.01706 3.09860 D10 2.21183 -0.00049 0.01353 -0.10760 -0.09417 2.11766 D11 -0.99896 0.00028 0.00926 -0.06072 -0.05150 -1.05046 D12 -1.95973 -0.00309 0.01887 -0.11153 -0.09250 -2.05223 D13 1.11266 -0.00231 0.01460 -0.06465 -0.04983 1.06283 D14 0.06607 0.00062 0.01567 -0.07587 -0.06035 0.00572 D15 3.13847 0.00139 0.01139 -0.02899 -0.01768 3.12078 D16 -0.76120 0.00147 -0.00278 0.05151 0.04881 -0.71238 D17 -2.90643 0.00008 -0.00524 0.03514 0.03021 -2.87621 D18 1.32589 -0.00081 -0.00260 0.02675 0.02375 1.34964 D19 2.48607 0.00083 -0.02715 -0.16504 -0.19210 2.29397 D20 -0.74813 0.00161 -0.03305 -0.11755 -0.15040 -0.89853 D21 -1.68190 -0.00420 -0.02656 -0.21691 -0.24371 -1.92562 D22 1.36709 -0.00342 -0.03246 -0.16942 -0.20202 1.16506 D23 0.36685 -0.00005 -0.02755 -0.17317 -0.20073 0.16613 D24 -2.86734 0.00073 -0.03345 -0.12568 -0.15904 -3.02638 D25 -2.97964 -0.00223 -0.00080 -0.02789 -0.02869 -3.00833 D26 1.07541 0.00260 0.00012 0.01440 0.01481 1.09022 D27 -0.98810 -0.00056 -0.00139 -0.01249 -0.01417 -1.00227 D28 3.06994 0.00018 -0.00538 0.02193 0.01669 3.08664 D29 -0.08683 0.00037 -0.00624 0.02979 0.02365 -0.06318 D30 0.01682 -0.00043 0.00029 -0.02331 -0.02300 -0.00618 D31 -3.13995 -0.00023 -0.00057 -0.01546 -0.01605 3.12719 D32 -3.06832 -0.00061 0.00521 -0.02742 -0.02199 -3.09031 D33 0.03410 0.00007 0.00319 -0.00063 0.00272 0.03682 D34 -0.01993 0.00040 -0.00072 0.02123 0.02046 0.00053 D35 3.08249 0.00108 -0.00274 0.04802 0.04517 3.12766 D36 -0.00015 0.00008 0.00049 0.00577 0.00631 0.00616 D37 3.13173 0.00024 -0.00042 0.01256 0.01216 -3.13929 D38 -3.12661 -0.00011 0.00134 -0.00200 -0.00059 -3.12720 D39 0.00528 0.00006 0.00043 0.00479 0.00526 0.01053 D40 -0.01358 0.00029 -0.00083 0.01401 0.01318 -0.00041 D41 3.13262 0.00006 -0.00093 0.00294 0.00199 3.13461 D42 3.13775 0.00012 0.00009 0.00718 0.00731 -3.13813 D43 0.00078 -0.00010 -0.00001 -0.00389 -0.00388 -0.00311 D44 0.01048 -0.00032 0.00040 -0.01605 -0.01567 -0.00519 D45 -3.12557 -0.00044 0.00057 -0.02066 -0.02008 3.13754 D46 -3.13572 -0.00009 0.00050 -0.00498 -0.00449 -3.14021 D47 0.01141 -0.00022 0.00068 -0.00959 -0.00889 0.00252 D48 0.00648 -0.00003 0.00038 -0.00175 -0.00134 0.00514 D49 -3.09647 -0.00068 0.00237 -0.02811 -0.02569 -3.12216 D50 -3.14063 0.00010 0.00021 0.00283 0.00304 -3.13759 D51 0.03960 -0.00056 0.00220 -0.02353 -0.02131 0.01829 D52 3.10797 0.00035 -0.00221 0.01904 0.01676 3.12473 D53 -0.00969 -0.00021 -0.00096 -0.00438 -0.00537 -0.01505 D54 0.03422 -0.00049 0.00194 -0.02718 -0.02522 0.00900 D55 -3.08343 -0.00105 0.00318 -0.05060 -0.04735 -3.13078 D56 -3.10837 -0.00015 0.00237 -0.01498 -0.01261 -3.12099 D57 0.01149 -0.00020 0.00030 -0.01634 -0.01605 -0.00456 D58 -0.03494 0.00058 -0.00187 0.03131 0.02941 -0.00553 D59 3.08493 0.00053 -0.00394 0.02996 0.02598 3.11090 D60 -0.01011 0.00009 -0.00065 0.00596 0.00531 -0.00480 D61 -3.14111 -0.00008 0.00002 -0.00244 -0.00242 3.13965 D62 3.10762 0.00063 -0.00189 0.02924 0.02737 3.13499 D63 -0.02338 0.00046 -0.00122 0.02084 0.01964 -0.00375 D64 -0.01379 0.00023 -0.00075 0.01152 0.01079 -0.00301 D65 -3.13861 -0.00009 0.00021 -0.00506 -0.00485 3.13972 D66 3.11717 0.00040 -0.00142 0.01995 0.01855 3.13571 D67 -0.00765 0.00008 -0.00046 0.00338 0.00291 -0.00474 D68 0.01303 -0.00014 0.00081 -0.00738 -0.00658 0.00645 D69 -3.11824 -0.00030 0.00153 -0.01589 -0.01439 -3.13263 D70 3.13784 0.00018 -0.00015 0.00922 0.00906 -3.13628 D71 0.00657 0.00003 0.00057 0.00070 0.00126 0.00782 D72 0.01159 -0.00025 0.00052 -0.01422 -0.01373 -0.00214 D73 -3.10835 -0.00021 0.00258 -0.01292 -0.01038 -3.11873 D74 -3.14029 -0.00010 -0.00020 -0.00573 -0.00595 3.13695 D75 0.02296 -0.00006 0.00186 -0.00443 -0.00260 0.02036 Item Value Threshold Converged? Maximum Force 0.006727 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.512297 0.001800 NO RMS Displacement 0.137673 0.001200 NO Predicted change in Energy=-2.359288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170172 0.085395 -0.071625 2 6 0 0.221930 -0.047428 1.455661 3 6 0 1.603481 -0.107280 2.067647 4 6 0 1.893671 0.717973 3.156979 5 6 0 3.127120 0.653723 3.795659 6 6 0 4.095411 -0.236882 3.346270 7 6 0 3.820762 -1.058860 2.258474 8 6 0 2.584252 -0.996759 1.626454 9 1 0 2.385804 -1.658369 0.793408 10 1 0 4.571523 -1.752845 1.899993 11 1 0 5.060229 -0.286267 3.836280 12 1 0 3.332293 1.300561 4.640117 13 1 0 1.147537 1.424467 3.504194 14 8 0 -0.507239 -1.267755 1.731841 15 1 0 -0.614126 -1.344365 2.683889 16 1 0 -0.323165 0.798688 1.884063 17 6 0 0.716457 1.399400 -0.585343 18 6 0 1.785495 1.412078 -1.478891 19 6 0 2.287094 2.611131 -1.976511 20 6 0 1.717364 3.816760 -1.587466 21 6 0 0.642846 3.815594 -0.702365 22 6 0 0.147676 2.617295 -0.204762 23 1 0 -0.702093 2.631856 0.466055 24 1 0 0.187874 4.751537 -0.400799 25 1 0 2.106044 4.752313 -1.971224 26 1 0 3.120143 2.600760 -2.669101 27 1 0 2.231302 0.474890 -1.791838 28 8 0 -1.195290 -0.032263 -0.503181 29 1 0 -1.586118 -0.738073 0.027803 30 1 0 0.749811 -0.731513 -0.512393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533924 0.000000 3 C 2.582243 1.512215 0.000000 4 C 3.714093 2.505003 1.397103 0.000000 5 C 4.901267 3.795699 2.426237 1.390481 0.000000 6 C 5.214726 4.314412 2.803816 2.407330 1.390221 7 C 4.479452 3.823493 2.420383 2.770944 2.403543 8 C 3.143614 2.551659 1.395613 2.399940 2.779253 9 H 2.949240 2.777780 2.154435 3.387575 3.861195 10 H 5.161230 4.693063 3.397832 3.854328 3.386948 11 H 6.270766 5.397548 3.887056 3.390728 2.149917 12 H 5.803116 4.651042 3.404176 2.146798 1.083331 13 H 3.941426 2.686952 2.148907 1.084623 2.144236 14 O 2.354228 1.448158 2.431997 3.426150 4.599999 15 H 3.201905 1.972202 2.613028 3.281173 4.384668 16 H 2.139365 1.093878 2.136925 2.557576 3.947111 17 C 1.512925 2.550209 3.177302 3.981852 5.055740 18 C 2.519871 3.631320 3.862577 4.688792 5.495083 19 C 3.806480 4.807561 4.920599 5.485576 6.152644 20 C 4.314472 5.140905 5.363853 5.669509 6.400801 21 C 3.812564 4.444906 4.897421 5.104347 6.033346 22 C 2.535498 3.140584 3.834908 4.237597 5.360604 23 H 2.744888 3.001950 3.922198 4.200240 5.446297 24 H 4.677772 5.145645 5.630743 5.642443 6.560602 25 H 5.397796 6.191198 6.338824 6.528358 7.148284 26 H 4.666505 5.694401 5.663085 6.244384 6.751602 27 H 2.712765 3.854432 3.953316 4.966274 5.661678 28 O 1.436862 2.417810 3.801040 4.847814 6.134642 29 H 1.942303 2.405163 3.838282 4.901096 6.192613 30 H 1.094347 2.149388 2.788373 4.107763 5.111731 6 7 8 9 10 6 C 0.000000 7 C 1.390820 0.000000 8 C 2.412215 1.390059 0.000000 9 H 3.385334 2.136570 1.082162 0.000000 10 H 2.148614 1.083404 2.143767 2.451698 0.000000 11 H 1.083246 2.150035 3.393905 4.277181 2.477678 12 H 2.149447 3.387875 3.862566 4.944520 4.285704 13 H 3.387474 3.855498 3.384138 4.287837 4.938871 14 O 4.985325 4.364926 3.105135 3.066421 5.104647 15 H 4.883135 4.464384 3.386536 3.559789 5.260448 16 H 4.768047 4.556622 3.426816 3.816434 5.519832 17 C 5.436206 4.875146 3.757962 3.746682 5.565526 18 C 5.597942 4.920950 4.010445 3.866698 5.403290 19 C 6.301840 5.809998 5.107497 5.090267 6.268188 20 C 6.813874 6.556464 5.852413 6.007696 7.164433 21 C 6.688364 6.528861 5.687811 5.936288 7.294812 22 C 6.028331 5.750932 4.727752 4.928170 6.564948 23 H 6.288191 6.106585 5.031246 5.296065 7.006627 24 H 7.361637 7.350532 6.549449 6.880692 8.174167 25 H 7.558134 7.389204 6.798808 6.987009 7.961280 26 H 6.722206 6.177758 5.628598 5.537906 6.475879 27 H 5.511958 4.613438 3.738321 3.355319 4.906023 28 O 6.546118 5.817338 4.444157 4.141208 6.480107 29 H 6.598726 5.857743 4.473767 4.148405 6.515474 30 H 5.130983 4.149169 2.830229 2.289247 4.633380 11 12 13 14 15 11 H 0.000000 12 H 2.479908 0.000000 13 H 4.283229 2.465529 0.000000 14 O 6.032304 5.458601 3.623200 0.000000 15 H 5.886075 5.137770 3.382719 0.961088 0.000000 16 H 5.828311 4.605441 2.275828 2.080201 2.305874 17 C 6.423440 5.844468 4.112271 3.739049 4.470634 18 C 6.469876 6.312470 5.023771 4.769374 5.539395 19 C 7.062133 6.825672 5.722315 6.050283 6.766266 20 C 7.578034 6.908115 5.654447 6.466758 7.093486 21 C 7.545716 6.488500 4.864909 5.752260 6.298561 22 C 6.992415 5.945455 4.022302 4.390098 4.961794 23 H 7.285480 5.955789 3.756223 4.104528 4.553774 24 H 8.189758 6.870767 5.219130 6.423644 6.878846 25 H 8.236601 7.558314 6.478695 7.535460 8.138727 26 H 7.376913 7.426992 6.586685 6.891415 7.626486 27 H 6.344912 6.577535 5.488552 4.790901 5.606985 28 O 7.617543 6.980612 4.865178 2.644839 3.495251 29 H 7.673497 7.044164 4.922880 2.085254 2.892603 30 H 6.139129 6.111211 4.575960 2.627606 3.528758 16 17 18 19 20 16 H 0.000000 17 C 2.745839 0.000000 18 C 4.016485 1.393352 0.000000 19 C 5.000243 2.422920 1.391746 0.000000 20 C 5.032300 2.801732 2.408096 1.389061 0.000000 21 C 4.089562 2.420147 2.772279 2.403691 1.392119 22 C 2.809309 1.397005 2.399667 2.777812 2.411329 23 H 2.348370 2.153293 3.385080 3.860285 3.387436 24 H 4.594211 3.398570 3.855731 3.386876 2.149727 25 H 6.032864 3.885054 3.391506 2.148829 1.083328 26 H 5.986246 3.400445 2.147290 1.083402 2.148576 27 H 4.488028 2.145950 1.083974 2.144934 3.387328 28 O 2.673951 2.389809 3.453000 4.613592 4.947142 29 H 2.720732 3.201030 4.273295 5.498747 5.853939 30 H 3.039045 2.132422 2.569385 3.959817 4.772707 21 22 23 24 25 21 C 0.000000 22 C 1.388785 0.000000 23 H 2.138996 1.082735 0.000000 24 H 1.083481 2.143603 2.456934 0.000000 25 H 2.151370 3.393213 4.280455 2.479034 0.000000 26 H 3.388344 3.861192 4.943649 4.285935 2.478832 27 H 3.856221 3.383815 4.284319 4.939665 4.283014 28 O 4.269008 2.985426 2.877533 4.980800 5.995509 29 H 5.122238 3.783996 3.511408 5.785030 6.911766 30 H 4.552331 3.416390 3.791786 5.512900 5.834373 26 27 28 29 30 26 H 0.000000 27 H 2.465553 0.000000 28 O 5.499726 3.695859 0.000000 29 H 6.369458 4.399440 0.965846 0.000000 30 H 4.623193 2.299392 2.066991 2.397586 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 0.652475 1.413671 -0.499689 2 6 0 -0.591699 1.407824 0.397484 3 6 0 -1.553116 0.259691 0.187100 4 6 0 -2.007724 -0.450552 1.301005 5 6 0 -2.941781 -1.471826 1.166939 6 6 0 -3.431250 -1.803435 -0.091302 7 6 0 -2.981200 -1.108103 -1.208597 8 6 0 -2.052342 -0.083239 -1.070241 9 1 0 -1.729798 0.456408 -1.951048 10 1 0 -3.355077 -1.363147 -2.192941 11 1 0 -4.154169 -2.602546 -0.201903 12 1 0 -3.283524 -2.009498 2.043139 13 1 0 -1.619865 -0.205864 2.283909 14 8 0 -1.241411 2.670506 0.113459 15 1 0 -1.966544 2.781077 0.734462 16 1 0 -0.254250 1.406260 1.438010 17 6 0 1.595817 0.260500 -0.236541 18 6 0 1.916183 -0.629771 -1.259387 19 6 0 2.797706 -1.684055 -1.039479 20 6 0 3.375672 -1.856284 0.211832 21 6 0 3.070010 -0.967360 1.238662 22 6 0 2.186756 0.081092 1.016545 23 1 0 1.975738 0.776438 1.819216 24 1 0 3.523313 -1.090339 2.215044 25 1 0 4.060981 -2.676708 0.387490 26 1 0 3.033148 -2.367047 -1.846851 27 1 0 1.473855 -0.498137 -2.240212 28 8 0 1.372387 2.639255 -0.289354 29 1 0 0.706183 3.335391 -0.222835 30 1 0 0.329152 1.370703 -1.544300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7448635 0.3908748 0.3132592 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 1042.5757551584 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= 1.45D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999708 -0.019550 -0.014134 -0.000988 Ang= -2.77 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= 15746043. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 2273 8. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-14 for 1704 1668. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -692.575654763 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 -0.002506357 0.002063149 -0.003110988 2 6 0.000222536 -0.004459227 0.000124777 3 6 -0.000513701 0.004475507 0.002025013 4 6 -0.000053378 0.000399796 -0.000838035 5 6 0.000858647 0.000523447 0.000295071 6 6 0.000645927 0.000870469 0.000667529 7 6 -0.000091873 -0.000720058 -0.001007630 8 6 -0.000024171 -0.001788768 -0.000504289 9 1 -0.000589747 -0.000461095 -0.000593770 10 1 0.000078954 -0.000163438 -0.000004149 11 1 0.000080652 -0.000173405 0.000221966 12 1 0.000010083 0.000138387 0.000110785 13 1 -0.000264989 -0.000376194 0.000246463 14 8 0.000538145 0.001842763 -0.002968735 15 1 -0.000866408 -0.001050690 0.003426416 16 1 -0.000233706 -0.000425518 0.000819678 17 6 0.000241031 -0.000716559 0.000391372 18 6 0.000660179 -0.000728920 0.000146497 19 6 0.000739269 -0.000223028 -0.000185916 20 6 0.000368062 0.000747009 -0.000048182 21 6 -0.000124675 0.000871414 0.000363101 22 6 -0.001081837 -0.000533239 -0.000424295 23 1 -0.000301315 -0.000268762 0.000355606 24 1 -0.000027939 0.000171457 0.000068066 25 1 -0.000114621 0.000178417 -0.000199977 26 1 0.000064321 -0.000037736 -0.000124350 27 1 -0.000005155 -0.000283817 -0.000015700 28 8 0.002537816 0.002773669 -0.000797151 29 1 -0.000794103 -0.002035172 0.001341540 30 1 0.000548349 -0.000609858 0.000219287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475507 RMS 0.001200156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573796 RMS 0.000786131 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.39D-03 DEPred=-2.36D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 7.1352D-01 1.6225D+00 Trust test= 1.01D+00 RLast= 5.41D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00237 0.00255 0.00369 0.00382 Eigenvalues --- 0.01143 0.01163 0.01748 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 --- 0.01766 0.01772 0.01882 0.04487 0.04802 Eigenvalues --- 0.05209 0.05597 0.07779 0.08148 0.15883 Eigenvalues --- 0.15981 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16035 Eigenvalues --- 0.16408 0.17821 0.18289 0.19735 0.21995 Eigenvalues --- 0.21999 0.22000 0.22011 0.22557 0.23204 Eigenvalues --- 0.23501 0.25001 0.26555 0.28558 0.28836 Eigenvalues --- 0.31784 0.32363 0.32843 0.34717 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34851 0.36369 Eigenvalues --- 0.38215 0.38227 0.38507 0.38802 0.39928 Eigenvalues --- 0.41453 0.41632 0.41787 0.41790 0.41790 Eigenvalues --- 0.41790 0.41842 0.42216 0.49632 RFO step: Lambda=-1.56216143D-03 EMin= 1.78480703D-03 Quartic linear search produced a step of 0.32513. Iteration 1 RMS(Cart)= 0.17640380 RMS(Int)= 0.01352455 Iteration 2 RMS(Cart)= 0.04253637 RMS(Int)= 0.00058580 Iteration 3 RMS(Cart)= 0.00105849 RMS(Int)= 0.00007977 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 0.00212 -0.00548 0.00414 -0.00135 2.89735 R2 2.85901 -0.00068 0.00021 -0.00584 -0.00562 2.85339 R3 2.71528 -0.00188 -0.00733 -0.00588 -0.01320 2.70207 R4 2.06802 0.00066 -0.00004 0.00262 0.00258 2.07059 R5 2.85767 0.00027 0.00057 -0.00231 -0.00174 2.85593 R6 2.73662 -0.00041 -0.00589 -0.00026 -0.00615 2.73047 R7 2.06713 0.00011 -0.00008 0.00043 0.00036 2.06749 R8 2.64014 -0.00003 -0.00060 0.00063 0.00003 2.64017 R9 2.63733 0.00131 0.00090 0.00406 0.00496 2.64229 R10 2.62763 0.00121 0.00016 0.00429 0.00444 2.63207 R11 2.04964 0.00002 -0.00046 0.00040 -0.00007 2.04957 R12 2.62714 0.00070 -0.00123 0.00400 0.00276 2.62990 R13 2.04720 0.00017 0.00003 0.00075 0.00078 2.04798 R14 2.62827 0.00166 -0.00056 0.00644 0.00587 2.63414 R15 2.04704 0.00018 0.00004 0.00077 0.00081 2.04785 R16 2.62683 0.00031 -0.00083 0.00201 0.00118 2.62801 R17 2.04734 0.00016 0.00008 0.00067 0.00075 2.04808 R18 2.04499 0.00085 -0.00137 0.00593 0.00456 2.04955 R19 1.81619 0.00357 -0.00525 0.01188 0.00663 1.82283 R20 2.63305 0.00063 0.00057 0.00135 0.00193 2.63499 R21 2.63996 0.00035 -0.00024 0.00189 0.00165 2.64161 R22 2.63002 0.00079 -0.00033 0.00336 0.00304 2.63305 R23 2.04841 0.00025 -0.00046 0.00195 0.00148 2.04990 R24 2.62494 0.00122 -0.00085 0.00503 0.00417 2.62912 R25 2.04733 0.00013 0.00002 0.00060 0.00062 2.04795 R26 2.63072 0.00095 -0.00045 0.00434 0.00387 2.63460 R27 2.04719 0.00018 -0.00003 0.00081 0.00078 2.04798 R28 2.62442 0.00105 -0.00079 0.00409 0.00329 2.62772 R29 2.04748 0.00018 0.00003 0.00079 0.00082 2.04830 R30 2.04607 0.00045 0.00036 0.00166 0.00202 2.04809 R31 1.82518 0.00255 -0.00412 0.00907 0.00494 1.83013 A1 1.98352 -0.00100 0.00315 -0.01138 -0.00827 1.97525 A2 1.90077 0.00096 -0.00652 0.00621 -0.00033 1.90045 A3 1.89496 -0.00052 -0.00700 -0.00444 -0.01150 1.88345 A4 1.88838 0.00013 0.00978 0.00369 0.01348 1.90186 A5 1.89686 0.00035 -0.00570 0.00440 -0.00153 1.89533 A6 1.89785 0.00012 0.00683 0.00200 0.00876 1.90661 A7 2.02328 -0.00304 -0.00808 -0.02359 -0.03169 1.99159 A8 1.81921 0.00120 -0.01172 0.01186 0.00036 1.81957 A9 1.88194 0.00089 0.00586 0.00309 0.00892 1.89086 A10 1.92781 0.00159 0.00561 0.02307 0.02838 1.95619 A11 1.90432 0.00030 0.00100 -0.00191 -0.00108 1.90324 A12 1.90309 -0.00088 0.00826 -0.01253 -0.00434 1.89875 A13 2.07365 0.00299 0.00447 0.01711 0.02147 2.09512 A14 2.14043 -0.00355 -0.00242 -0.02214 -0.02468 2.11575 A15 2.06802 0.00057 -0.00124 0.00510 0.00376 2.07178 A16 2.11191 -0.00022 0.00049 -0.00268 -0.00221 2.10970 A17 2.08458 -0.00000 -0.00136 0.00091 -0.00045 2.08413 A18 2.08666 0.00022 0.00090 0.00174 0.00264 2.08930 A19 2.09320 -0.00004 0.00022 -0.00018 0.00000 2.09320 A20 2.09261 -0.00002 0.00016 -0.00035 -0.00020 2.09242 A21 2.09736 0.00006 -0.00036 0.00055 0.00019 2.09755 A22 2.08736 0.00007 -0.00007 0.00111 0.00100 2.08836 A23 2.09825 -0.00003 0.00010 -0.00049 -0.00041 2.09784 A24 2.09756 -0.00004 -0.00003 -0.00053 -0.00058 2.09698 A25 2.10002 -0.00013 -0.00004 -0.00072 -0.00076 2.09926 A26 2.09500 0.00007 -0.00017 0.00056 0.00039 2.09539 A27 2.08816 0.00006 0.00021 0.00016 0.00037 2.08853 A28 2.10582 -0.00025 0.00071 -0.00249 -0.00180 2.10402 A29 2.09918 -0.00030 -0.00072 -0.00231 -0.00307 2.09611 A30 2.07809 0.00055 0.00019 0.00476 0.00491 2.08300 A31 1.88818 0.00165 -0.00077 0.01116 0.01038 1.89857 A32 2.09750 0.00013 -0.00083 -0.00341 -0.00435 2.09315 A33 2.11490 -0.00062 0.00232 -0.00051 0.00170 2.11660 A34 2.07048 0.00049 -0.00094 0.00388 0.00287 2.07335 A35 2.11024 -0.00027 0.00082 -0.00230 -0.00149 2.10875 A36 2.08613 -0.00001 -0.00139 -0.00041 -0.00184 2.08429 A37 2.08682 0.00027 0.00065 0.00271 0.00332 2.09014 A38 2.09418 0.00000 -0.00046 0.00014 -0.00032 2.09385 A39 2.09146 -0.00003 0.00027 -0.00042 -0.00015 2.09130 A40 2.09755 0.00003 0.00020 0.00027 0.00046 2.09801 A41 2.08740 0.00003 0.00010 0.00062 0.00070 2.08810 A42 2.09807 0.00005 0.00020 0.00010 0.00029 2.09836 A43 2.09772 -0.00008 -0.00026 -0.00073 -0.00100 2.09672 A44 2.09871 -0.00019 0.00038 -0.00110 -0.00073 2.09798 A45 2.09480 0.00007 -0.00019 0.00040 0.00021 2.09501 A46 2.08967 0.00012 -0.00018 0.00070 0.00052 2.09019 A47 2.10533 -0.00007 0.00027 -0.00132 -0.00105 2.10428 A48 2.09445 -0.00025 0.00070 -0.00162 -0.00094 2.09351 A49 2.08313 0.00033 -0.00099 0.00317 0.00216 2.08530 A50 1.85382 -0.00037 -0.00020 -0.00566 -0.00586 1.84796 D1 -1.15409 0.00111 0.01543 -0.00678 0.00873 -1.14536 D2 3.00653 0.00004 0.02232 -0.03043 -0.00829 2.99824 D3 0.98560 0.00008 0.01582 -0.02321 -0.00744 0.97816 D4 3.02275 0.00091 0.00550 -0.00843 -0.00275 3.02000 D5 0.90019 -0.00015 0.01239 -0.03208 -0.01978 0.88042 D6 -1.12074 -0.00011 0.00589 -0.02485 -0.01892 -1.13966 D7 0.95891 0.00052 0.00515 -0.01181 -0.00652 0.95239 D8 -1.16365 -0.00054 0.01205 -0.03546 -0.02355 -1.18720 D9 3.09860 -0.00050 0.00555 -0.02824 -0.02269 3.07591 D10 2.11766 -0.00113 -0.03062 -0.08574 -0.11637 2.00129 D11 -1.05046 -0.00098 -0.01675 -0.08721 -0.10396 -1.15443 D12 -2.05223 -0.00046 -0.03007 -0.08260 -0.11263 -2.16487 D13 1.06283 -0.00031 -0.01620 -0.08407 -0.10023 0.96260 D14 0.00572 -0.00006 -0.01962 -0.07574 -0.09539 -0.08967 D15 3.12078 0.00009 -0.00575 -0.07721 -0.08299 3.03779 D16 -0.71238 -0.00031 0.01587 -0.04284 -0.02693 -0.73932 D17 -2.87621 0.00023 0.00982 -0.03510 -0.02514 -2.90135 D18 1.34964 -0.00032 0.00772 -0.04350 -0.03595 1.31369 D19 2.29397 -0.00120 -0.06246 -0.19639 -0.25862 2.03535 D20 -0.89853 -0.00098 -0.04890 -0.19458 -0.24327 -1.14181 D21 -1.92562 -0.00051 -0.07924 -0.17970 -0.25913 -2.18475 D22 1.16506 -0.00030 -0.06568 -0.17789 -0.24378 0.92128 D23 0.16613 -0.00044 -0.06526 -0.18218 -0.24746 -0.08133 D24 -3.02638 -0.00022 -0.05171 -0.18037 -0.23211 3.02470 D25 -3.00833 -0.00106 -0.00933 0.00400 -0.00529 -3.01362 D26 1.09022 0.00094 0.00482 0.01182 0.01673 1.10695 D27 -1.00227 0.00016 -0.00461 0.00793 0.00319 -0.99908 D28 3.08664 0.00039 0.00543 0.02494 0.03063 3.11727 D29 -0.06318 0.00037 0.00769 0.02022 0.02814 -0.03505 D30 -0.00618 0.00031 -0.00748 0.02403 0.01653 0.01035 D31 3.12719 0.00029 -0.00522 0.01931 0.01403 3.14122 D32 -3.09031 -0.00045 -0.00715 -0.01737 -0.02426 -3.11456 D33 0.03682 -0.00038 0.00089 -0.02130 -0.02022 0.01660 D34 0.00053 -0.00017 0.00665 -0.01523 -0.00860 -0.00807 D35 3.12766 -0.00010 0.01469 -0.01916 -0.00457 3.12309 D36 0.00616 -0.00023 0.00205 -0.01495 -0.01283 -0.00667 D37 -3.13929 -0.00009 0.00395 -0.00801 -0.00403 3.13986 D38 -3.12720 -0.00020 -0.00019 -0.01023 -0.01031 -3.13751 D39 0.01053 -0.00006 0.00171 -0.00328 -0.00152 0.00901 D40 -0.00041 -0.00000 0.00428 -0.00332 0.00095 0.00055 D41 3.13461 0.00020 0.00065 0.01196 0.01258 -3.13599 D42 -3.13813 -0.00015 0.00238 -0.01029 -0.00786 3.13720 D43 -0.00311 0.00006 -0.00126 0.00500 0.00376 0.00066 D44 -0.00519 0.00015 -0.00510 0.01200 0.00687 0.00168 D45 3.13754 0.00012 -0.00653 0.01216 0.00563 -3.14001 D46 -3.14021 -0.00006 -0.00146 -0.00328 -0.00475 3.13822 D47 0.00252 -0.00009 -0.00289 -0.00312 -0.00599 -0.00347 D48 0.00514 -0.00006 -0.00044 -0.00258 -0.00298 0.00215 D49 -3.12216 -0.00012 -0.00835 0.00136 -0.00693 -3.12909 D50 -3.13759 -0.00003 0.00099 -0.00273 -0.00175 -3.13934 D51 0.01829 -0.00009 -0.00693 0.00120 -0.00569 0.01260 D52 3.12473 0.00021 0.00545 0.01034 0.01572 3.14045 D53 -0.01505 0.00014 -0.00175 0.01111 0.00933 -0.00573 D54 0.00900 0.00009 -0.00820 0.01183 0.00364 0.01264 D55 -3.13078 0.00002 -0.01540 0.01260 -0.00275 -3.13354 D56 -3.12099 -0.00025 -0.00410 -0.01272 -0.01687 -3.13786 D57 -0.00456 -0.00008 -0.00522 -0.00197 -0.00724 -0.01180 D58 -0.00553 -0.00011 0.00956 -0.01428 -0.00472 -0.01024 D59 3.11090 0.00005 0.00845 -0.00352 0.00491 3.11582 D60 -0.00480 -0.00004 0.00173 -0.00398 -0.00225 -0.00705 D61 3.13965 0.00002 -0.00079 0.00154 0.00075 3.14040 D62 3.13499 0.00003 0.00890 -0.00475 0.00415 3.13914 D63 -0.00375 0.00009 0.00638 0.00077 0.00716 0.00341 D64 -0.00301 0.00002 0.00351 -0.00164 0.00188 -0.00113 D65 3.13972 0.00011 -0.00158 0.00763 0.00605 -3.13741 D66 3.13571 -0.00004 0.00603 -0.00717 -0.00113 3.13458 D67 -0.00474 0.00005 0.00095 0.00209 0.00304 -0.00171 D68 0.00645 -0.00004 -0.00214 -0.00082 -0.00296 0.00348 D69 -3.13263 -0.00001 -0.00468 0.00268 -0.00202 -3.13465 D70 -3.13628 -0.00013 0.00295 -0.01008 -0.00713 3.13977 D71 0.00782 -0.00010 0.00041 -0.00658 -0.00618 0.00164 D72 -0.00214 0.00009 -0.00446 0.00891 0.00442 0.00228 D73 -3.11873 -0.00007 -0.00338 -0.00171 -0.00512 -3.12385 D74 3.13695 0.00006 -0.00193 0.00542 0.00348 3.14042 D75 0.02036 -0.00010 -0.00084 -0.00520 -0.00606 0.01429 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.861864 0.001800 NO RMS Displacement 0.209829 0.001200 NO Predicted change in Energy=-1.234057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163366 0.075371 -0.078463 2 6 0 0.192699 -0.092769 1.445219 3 6 0 1.583479 -0.132104 2.035302 4 6 0 1.995263 0.865408 2.922627 5 6 0 3.262759 0.830608 3.499011 6 6 0 4.133851 -0.212307 3.198500 7 6 0 3.730309 -1.216529 2.320023 8 6 0 2.465093 -1.177577 1.744074 9 1 0 2.162403 -1.972962 1.071731 10 1 0 4.402871 -2.032548 2.082547 11 1 0 5.119077 -0.246421 3.648520 12 1 0 3.566163 1.613671 4.184039 13 1 0 1.320720 1.681905 3.156413 14 8 0 -0.532597 -1.319858 1.681750 15 1 0 -0.654426 -1.430293 2.632230 16 1 0 -0.362162 0.736619 1.893802 17 6 0 0.701213 1.408801 -0.539584 18 6 0 1.869970 1.462846 -1.298116 19 6 0 2.382046 2.682986 -1.734544 20 6 0 1.720787 3.866258 -1.421121 21 6 0 0.546189 3.821926 -0.671415 22 6 0 0.040103 2.602333 -0.235484 23 1 0 -0.882718 2.580178 0.332442 24 1 0 0.022310 4.739354 -0.429044 25 1 0 2.113264 4.817291 -1.761707 26 1 0 3.292252 2.706223 -2.322300 27 1 0 2.387117 0.542188 -1.546408 28 8 0 -1.184862 -0.064549 -0.533710 29 1 0 -1.555188 -0.810845 -0.039928 30 1 0 0.776911 -0.719441 -0.517120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533212 0.000000 3 C 2.554950 1.511295 0.000000 4 C 3.603685 2.519935 1.397119 0.000000 5 C 4.793218 3.807355 2.426776 1.392830 0.000000 6 C 5.156161 4.315201 2.804258 2.410630 1.391682 7 C 4.488298 3.813502 2.421966 2.776325 2.408191 8 C 3.192094 2.535724 1.398239 2.404895 2.783682 9 H 3.084601 2.748519 2.156938 3.392654 3.868136 10 H 5.204487 4.679153 3.400425 3.860111 3.391738 11 H 6.209108 5.398828 3.887929 3.394304 2.151339 12 H 5.666949 4.668332 3.405266 2.149135 1.083746 13 H 3.792735 2.711103 2.148618 1.084588 2.147929 14 O 2.351464 1.444905 2.452252 3.564441 4.725640 15 H 3.206816 1.978785 2.655154 3.517873 4.605141 16 H 2.145520 1.094066 2.135467 2.575368 3.965549 17 C 1.509949 2.540225 3.127750 3.735873 4.817269 18 C 2.514982 3.571983 3.706429 4.264657 5.035079 19 C 3.803261 4.754886 4.772229 5.014222 5.621126 20 C 4.312669 5.121021 5.287023 5.286642 5.983356 21 C 3.812456 4.464295 4.902717 4.874213 5.806909 22 C 2.534834 3.179877 3.875000 4.100393 5.241277 23 H 2.745395 3.088599 4.042071 4.234651 5.502103 24 H 4.679267 5.185682 5.678146 5.489417 6.419379 25 H 5.396407 6.171031 6.260547 6.129787 6.700010 26 H 4.663272 5.624569 5.474002 5.707892 6.116083 27 H 2.705152 3.764103 3.732178 4.497810 5.128956 28 O 1.429876 2.411354 3.777313 4.787930 6.070047 29 H 1.933984 2.403416 3.823415 4.918563 6.199280 30 H 1.095711 2.141213 2.740506 3.978440 4.971056 6 7 8 9 10 6 C 0.000000 7 C 1.393926 0.000000 8 C 2.414924 1.390685 0.000000 9 H 3.392589 2.142137 1.084575 0.000000 10 H 2.151976 1.083800 2.144883 2.458657 0.000000 11 H 1.083675 2.152834 3.396705 4.285173 2.481023 12 H 2.151221 3.392865 3.867409 4.951862 4.290835 13 H 3.391684 3.860905 3.388352 4.290965 4.944695 14 O 5.030203 4.311663 3.001712 2.839313 5.002740 15 H 4.973103 4.401030 3.253319 3.265605 5.122608 16 H 4.776697 4.554642 3.417592 3.793555 5.514476 17 C 5.327689 4.923934 3.875012 4.020912 5.693920 18 C 5.305738 4.871431 4.071968 4.184073 5.482905 19 C 5.982179 5.784768 5.197270 5.440705 6.394543 20 C 6.618042 6.623372 6.001060 6.364419 7.366490 21 C 6.642485 6.668834 5.874675 6.263500 7.532142 22 C 6.039307 5.893381 4.907845 5.210211 6.774152 23 H 6.417027 6.296466 5.226975 5.527242 7.230323 24 H 7.388017 7.535195 6.760155 7.203299 8.447252 25 H 7.347332 7.462060 6.953612 7.357875 8.181741 26 H 6.301218 6.093524 5.683616 5.889887 6.564458 27 H 5.112192 4.454945 3.713616 3.637462 4.884859 28 O 6.499225 5.799116 4.444018 4.174166 6.476154 29 H 6.573495 5.802622 4.413594 4.050529 6.441733 30 H 5.033097 4.125413 2.858818 2.452621 4.650817 11 12 13 14 15 11 H 0.000000 12 H 2.481585 0.000000 13 H 4.288138 2.470361 0.000000 14 O 6.079628 5.627332 3.823609 0.000000 15 H 5.980614 5.430212 3.723137 0.964598 0.000000 16 H 5.838611 4.630997 2.306478 2.074394 2.307857 17 C 6.308526 5.528338 3.757495 3.728564 4.467507 18 C 6.160154 5.740544 4.493605 4.732375 5.494584 19 C 6.711940 6.129860 5.103923 6.015726 6.723685 20 C 7.359603 6.316437 5.087757 6.449911 7.079884 21 C 7.491634 6.129605 4.453297 5.756658 6.319918 22 C 6.999776 5.739576 3.740606 4.403107 4.996822 23 H 7.416710 5.963345 3.692810 4.141678 4.628717 24 H 8.213495 6.603735 4.887674 6.440296 6.920543 25 H 7.996664 6.908400 5.886142 7.518150 8.123983 26 H 6.906959 6.603116 5.912060 6.846255 7.565342 27 H 5.922228 5.947794 4.955067 4.734232 5.531969 28 O 7.567282 6.902594 4.790098 2.628595 3.488522 29 H 7.646505 7.067419 4.970034 2.066147 2.887129 30 H 6.035786 5.943419 4.422333 2.628753 3.531634 16 17 18 19 20 16 H 0.000000 17 C 2.739336 0.000000 18 C 3.962090 1.394375 0.000000 19 C 4.948122 2.424185 1.393353 0.000000 20 C 5.012189 2.802809 2.411177 1.391270 0.000000 21 C 4.113947 2.421691 2.776762 2.407862 1.394168 22 C 2.859469 1.397878 2.403337 2.781795 2.414114 23 H 2.471343 2.154390 3.388870 3.865447 3.392231 24 H 4.643847 3.400840 3.860652 3.391362 2.152054 25 H 6.011852 3.886551 3.395057 2.151335 1.083743 26 H 5.916890 3.402185 2.148912 1.083731 2.151117 27 H 4.408104 2.146389 1.084759 2.149055 3.392512 28 O 2.685427 2.393339 3.499893 4.659805 4.968053 29 H 2.749049 3.204346 4.299351 5.529954 5.874948 30 H 3.038114 2.129706 2.562637 3.954123 4.768308 21 22 23 24 25 21 C 0.000000 22 C 1.390528 0.000000 23 H 2.142765 1.083803 0.000000 24 H 1.083913 2.145843 2.461905 0.000000 25 H 2.152954 3.396085 4.285562 2.480756 0.000000 26 H 3.392798 3.865497 4.949133 4.290753 2.482113 27 H 3.861517 3.386916 4.286643 4.945404 4.289272 28 O 4.256782 2.949871 2.799302 4.954362 6.018137 29 H 5.126123 3.772662 3.477055 5.783133 6.935271 30 H 4.549841 3.414145 3.789935 5.511408 5.830115 26 27 28 29 30 26 H 0.000000 27 H 2.470693 0.000000 28 O 5.560646 3.762010 0.000000 29 H 6.409108 4.431925 0.968462 0.000000 30 H 4.617444 2.289958 2.068262 2.382174 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 0.610467 1.448255 -0.487950 2 6 0 -0.588134 1.432774 0.468007 3 6 0 -1.526972 0.266498 0.262100 4 6 0 -1.703311 -0.677122 1.277200 5 6 0 -2.585826 -1.742729 1.117127 6 6 0 -3.311314 -1.872198 -0.063417 7 6 0 -3.148268 -0.932198 -1.079708 8 6 0 -2.264365 0.129192 -0.917930 9 1 0 -2.157964 0.858347 -1.713740 10 1 0 -3.711043 -1.025880 -2.001190 11 1 0 -4.002985 -2.696695 -0.190493 12 1 0 -2.708972 -2.466355 1.914439 13 1 0 -1.136912 -0.581854 2.197226 14 8 0 -1.240554 2.701876 0.241115 15 1 0 -1.941801 2.811708 0.894291 16 1 0 -0.209656 1.409598 1.494262 17 6 0 1.553924 0.288404 -0.276805 18 6 0 1.712147 -0.670581 -1.276603 19 6 0 2.578694 -1.747642 -1.102054 20 6 0 3.305216 -1.870949 0.078027 21 6 0 3.161233 -0.912003 1.079724 22 6 0 2.293241 0.159807 0.902575 23 1 0 2.202812 0.907347 1.682085 24 1 0 3.728956 -0.998279 1.999024 25 1 0 3.983305 -2.704905 0.216641 26 1 0 2.688402 -2.484205 -1.889398 27 1 0 1.149086 -0.576595 -2.199008 28 8 0 1.329707 2.671004 -0.308718 29 1 0 0.658218 3.364697 -0.232484 30 1 0 0.224947 1.402980 -1.512600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7336000 0.4113158 0.3174143 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 1046.5598012950 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= 1.57D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999498 -0.018204 -0.025663 -0.003840 Ang= -3.63 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= 15349932. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2108 1311. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1764 755. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -692.576912558 A.U. after 15 cycles NFock= 15 Conv=0.27D-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 -0.001638159 0.000857510 -0.002482720 2 6 -0.000652830 -0.001825611 0.003057052 3 6 0.000699707 -0.000358118 0.003117940 4 6 0.000356540 -0.000300928 -0.001484876 5 6 -0.000018334 -0.000710952 -0.000709505 6 6 -0.000643239 0.000018372 -0.000093903 7 6 -0.000071169 0.000643086 -0.000031540 8 6 0.000477568 -0.000329488 -0.000387273 9 1 -0.000479645 0.000633046 0.000644452 10 1 0.000009327 0.000070438 0.000191626 11 1 -0.000079435 0.000035056 -0.000114048 12 1 -0.000074111 -0.000090527 -0.000134908 13 1 -0.000034100 -0.000257397 0.000382527 14 8 0.002218467 0.000446816 0.000766647 15 1 -0.000038808 -0.000019074 -0.000097314 16 1 -0.000267106 0.000384500 -0.000241293 17 6 0.000651148 0.000656797 -0.001469469 18 6 0.000625304 0.000844334 0.000544133 19 6 -0.000583174 -0.000096502 0.000425891 20 6 -0.000299112 -0.000480349 0.000280450 21 6 0.000587670 -0.000374718 -0.000427508 22 6 -0.000173445 -0.000151745 -0.000013909 23 1 0.000218496 -0.000450784 -0.000167806 24 1 0.000072036 -0.000104372 -0.000094664 25 1 -0.000005999 -0.000113796 0.000037082 26 1 -0.000106485 0.000055603 0.000064982 27 1 -0.000170995 0.000417500 -0.000186943 28 8 -0.000328081 0.000748973 -0.001387043 29 1 -0.000479476 0.000351520 -0.000029867 30 1 0.000227440 -0.000499188 0.000041808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117940 RMS 0.000781955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005041519 RMS 0.000695569 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.26D-03 DEPred=-1.23D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 1.2000D+00 2.0016D+00 Trust test= 1.02D+00 RLast= 6.67D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00249 0.00297 0.00370 0.00428 Eigenvalues --- 0.01146 0.01160 0.01723 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 --- 0.01769 0.01780 0.01862 0.04630 0.04848 Eigenvalues --- 0.05204 0.05677 0.07642 0.07957 0.15809 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16114 Eigenvalues --- 0.16431 0.17725 0.19181 0.19806 0.21991 Eigenvalues --- 0.22000 0.22005 0.22021 0.22724 0.23212 Eigenvalues --- 0.23512 0.23837 0.26478 0.28643 0.28897 Eigenvalues --- 0.32144 0.32699 0.34188 0.34802 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34837 0.35101 0.37044 Eigenvalues --- 0.38220 0.38253 0.38517 0.39062 0.39981 Eigenvalues --- 0.41578 0.41749 0.41783 0.41790 0.41790 Eigenvalues --- 0.41819 0.41973 0.42587 0.48591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.23447592D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.05829 -1.05829 Iteration 1 RMS(Cart)= 0.19878402 RMS(Int)= 0.01676585 Iteration 2 RMS(Cart)= 0.05629861 RMS(Int)= 0.00081251 Iteration 3 RMS(Cart)= 0.00144152 RMS(Int)= 0.00015913 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00015913 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00504 -0.00142 0.02570 0.02428 2.92163 R2 2.85339 0.00077 -0.00595 0.00458 -0.00138 2.85201 R3 2.70207 0.00110 -0.01397 0.00042 -0.01356 2.68852 R4 2.07059 0.00047 0.00273 0.00084 0.00357 2.07416 R5 2.85593 0.00069 -0.00184 0.00605 0.00421 2.86015 R6 2.73047 -0.00135 -0.00651 -0.01033 -0.01683 2.71364 R7 2.06749 0.00033 0.00038 0.00121 0.00158 2.06907 R8 2.64017 -0.00158 0.00003 -0.00899 -0.00889 2.63128 R9 2.64229 -0.00054 0.00525 -0.00669 -0.00137 2.64092 R10 2.63207 -0.00065 0.00470 -0.00775 -0.00305 2.62901 R11 2.04957 -0.00009 -0.00007 -0.00103 -0.00110 2.04847 R12 2.62990 -0.00080 0.00292 -0.00848 -0.00563 2.62427 R13 2.04798 -0.00017 0.00083 -0.00170 -0.00087 2.04712 R14 2.63414 -0.00086 0.00621 -0.00909 -0.00295 2.63119 R15 2.04785 -0.00012 0.00086 -0.00150 -0.00065 2.04720 R16 2.62801 -0.00051 0.00125 -0.00628 -0.00503 2.62299 R17 2.04808 -0.00009 0.00079 -0.00134 -0.00055 2.04753 R18 2.04955 -0.00073 0.00483 -0.00754 -0.00272 2.04683 R19 1.82283 -0.00009 0.00702 -0.01265 -0.00563 1.81719 R20 2.63499 -0.00018 0.00205 -0.00433 -0.00226 2.63272 R21 2.64161 -0.00094 0.00175 -0.00749 -0.00572 2.63588 R22 2.63305 -0.00077 0.00321 -0.00786 -0.00465 2.62841 R23 2.04990 -0.00039 0.00157 -0.00354 -0.00197 2.04793 R24 2.62912 -0.00076 0.00442 -0.00818 -0.00378 2.62534 R25 2.04795 -0.00012 0.00066 -0.00150 -0.00085 2.04711 R26 2.63460 -0.00089 0.00410 -0.00884 -0.00475 2.62984 R27 2.04798 -0.00011 0.00083 -0.00148 -0.00065 2.04732 R28 2.62772 -0.00043 0.00349 -0.00660 -0.00311 2.62460 R29 2.04830 -0.00014 0.00086 -0.00162 -0.00076 2.04754 R30 2.04809 -0.00026 0.00214 -0.00245 -0.00031 2.04778 R31 1.83013 -0.00010 0.00523 -0.01175 -0.00652 1.82361 A1 1.97525 -0.00061 -0.00875 0.00462 -0.00422 1.97104 A2 1.90045 0.00239 -0.00035 0.01400 0.01373 1.91417 A3 1.88345 -0.00084 -0.01218 -0.00524 -0.01754 1.86591 A4 1.90186 -0.00160 0.01426 -0.01854 -0.00426 1.89759 A5 1.89533 0.00065 -0.00162 0.00096 -0.00095 1.89438 A6 1.90661 0.00002 0.00927 0.00445 0.01377 1.92037 A7 1.99159 -0.00036 -0.03354 0.02256 -0.01099 1.98060 A8 1.81957 0.00177 0.00038 0.00400 0.00465 1.82422 A9 1.89086 -0.00068 0.00944 -0.01451 -0.00526 1.88560 A10 1.95619 -0.00162 0.03003 -0.02528 0.00477 1.96095 A11 1.90324 0.00060 -0.00115 -0.00023 -0.00161 1.90163 A12 1.89875 0.00034 -0.00459 0.01377 0.00909 1.90784 A13 2.09512 0.00077 0.02273 -0.00651 0.01549 2.11061 A14 2.11575 -0.00095 -0.02612 0.01070 -0.01610 2.09965 A15 2.07178 0.00020 0.00398 -0.00279 0.00083 2.07261 A16 2.10970 -0.00024 -0.00234 0.00081 -0.00138 2.10832 A17 2.08413 0.00023 -0.00047 0.00099 0.00044 2.08457 A18 2.08930 0.00001 0.00279 -0.00174 0.00098 2.09027 A19 2.09320 0.00030 0.00000 0.00171 0.00170 2.09491 A20 2.09242 -0.00019 -0.00021 -0.00114 -0.00137 2.09105 A21 2.09755 -0.00011 0.00020 -0.00056 -0.00038 2.09717 A22 2.08836 -0.00005 0.00106 -0.00114 -0.00017 2.08818 A23 2.09784 0.00003 -0.00043 0.00062 0.00019 2.09804 A24 2.09698 0.00001 -0.00062 0.00054 -0.00006 2.09691 A25 2.09926 -0.00028 -0.00081 -0.00079 -0.00158 2.09767 A26 2.09539 -0.00001 0.00042 -0.00098 -0.00057 2.09482 A27 2.08853 0.00029 0.00039 0.00177 0.00215 2.09069 A28 2.10402 0.00006 -0.00191 0.00228 0.00053 2.10455 A29 2.09611 -0.00067 -0.00325 -0.00444 -0.00776 2.08835 A30 2.08300 0.00061 0.00520 0.00211 0.00722 2.09022 A31 1.89857 0.00009 0.01099 -0.00494 0.00605 1.90462 A32 2.09315 0.00182 -0.00460 0.01669 0.01193 2.10508 A33 2.11660 -0.00177 0.00180 -0.01388 -0.01223 2.10437 A34 2.07335 -0.00004 0.00303 -0.00264 0.00032 2.07367 A35 2.10875 -0.00011 -0.00157 0.00046 -0.00108 2.10767 A36 2.08429 0.00025 -0.00195 0.00330 0.00132 2.08561 A37 2.09014 -0.00014 0.00351 -0.00373 -0.00024 2.08990 A38 2.09385 0.00011 -0.00034 0.00107 0.00073 2.09459 A39 2.09130 0.00001 -0.00016 0.00002 -0.00015 2.09116 A40 2.09801 -0.00011 0.00049 -0.00110 -0.00062 2.09740 A41 2.08810 0.00001 0.00074 -0.00067 0.00006 2.08815 A42 2.09836 -0.00004 0.00030 -0.00011 0.00019 2.09855 A43 2.09672 0.00003 -0.00106 0.00078 -0.00028 2.09644 A44 2.09798 0.00003 -0.00077 0.00029 -0.00048 2.09751 A45 2.09501 -0.00006 0.00022 -0.00045 -0.00024 2.09477 A46 2.09019 0.00003 0.00055 0.00017 0.00071 2.09090 A47 2.10428 0.00001 -0.00111 0.00154 0.00045 2.10473 A48 2.09351 -0.00047 -0.00100 -0.00460 -0.00563 2.08788 A49 2.08530 0.00046 0.00229 0.00297 0.00522 2.09052 A50 1.84796 0.00087 -0.00620 0.00262 -0.00358 1.84438 D1 -1.14536 -0.00031 0.00924 0.08659 0.09577 -1.04959 D2 2.99824 0.00068 -0.00878 0.10198 0.09311 3.09134 D3 0.97816 -0.00027 -0.00787 0.09071 0.08278 1.06094 D4 3.02000 0.00043 -0.00291 0.09719 0.09426 3.11426 D5 0.88042 0.00142 -0.02093 0.11258 0.09160 0.97202 D6 -1.13966 0.00047 -0.02002 0.10131 0.08127 -1.05839 D7 0.95239 -0.00045 -0.00690 0.08709 0.08030 1.03269 D8 -1.18720 0.00055 -0.02492 0.10248 0.07763 -1.10956 D9 3.07591 -0.00040 -0.02401 0.09121 0.06731 -3.13996 D10 2.00129 -0.00124 -0.12315 -0.13017 -0.25330 1.74800 D11 -1.15443 -0.00111 -0.11003 -0.11657 -0.22660 -1.38103 D12 -2.16487 0.00027 -0.11920 -0.12244 -0.24165 -2.40651 D13 0.96260 0.00040 -0.10607 -0.10883 -0.21495 0.74765 D14 -0.08967 -0.00025 -0.10095 -0.12716 -0.22808 -0.31775 D15 3.03779 -0.00011 -0.08783 -0.11356 -0.20138 2.83641 D16 -0.73932 -0.00000 -0.02850 0.06208 0.03353 -0.70578 D17 -2.90135 0.00024 -0.02661 0.05926 0.03267 -2.86868 D18 1.31369 0.00037 -0.03805 0.06634 0.02831 1.34201 D19 2.03535 -0.00101 -0.27370 -0.02162 -0.29509 1.74026 D20 -1.14181 -0.00056 -0.25746 0.02504 -0.23226 -1.37407 D21 -2.18475 -0.00013 -0.27424 -0.01896 -0.29332 -2.47807 D22 0.92128 0.00032 -0.25800 0.02771 -0.23049 0.69079 D23 -0.08133 -0.00034 -0.26188 -0.01802 -0.27990 -0.36123 D24 3.02470 0.00012 -0.24564 0.02864 -0.21707 2.80763 D25 -3.01362 -0.00014 -0.00560 0.01272 0.00716 -3.00647 D26 1.10695 0.00007 0.01770 -0.00292 0.01478 1.12173 D27 -0.99908 0.00012 0.00338 0.00418 0.00753 -0.99155 D28 3.11727 0.00043 0.03242 0.03454 0.06770 -3.09822 D29 -0.03505 0.00051 0.02978 0.04182 0.07222 0.03718 D30 0.01035 0.00002 0.01749 -0.01123 0.00617 0.01652 D31 3.14122 0.00009 0.01485 -0.00395 0.01070 -3.13127 D32 -3.11456 -0.00046 -0.02567 -0.03601 -0.06097 3.10765 D33 0.01660 -0.00051 -0.02140 -0.04172 -0.06255 -0.04595 D34 -0.00807 -0.00001 -0.00911 0.00996 0.00080 -0.00727 D35 3.12309 -0.00006 -0.00483 0.00426 -0.00077 3.12232 D36 -0.00667 -0.00002 -0.01357 0.00563 -0.00779 -0.01446 D37 3.13986 -0.00000 -0.00427 0.00276 -0.00150 3.13836 D38 -3.13751 -0.00009 -0.01091 -0.00169 -0.01233 3.13335 D39 0.00901 -0.00008 -0.00161 -0.00457 -0.00604 0.00298 D40 0.00055 0.00000 0.00101 0.00137 0.00233 0.00288 D41 -3.13599 -0.00001 0.01331 -0.00485 0.00840 -3.12759 D42 3.13720 -0.00001 -0.00832 0.00425 -0.00399 3.13321 D43 0.00066 -0.00003 0.00398 -0.00197 0.00209 0.00274 D44 0.00168 0.00001 0.00727 -0.00260 0.00460 0.00628 D45 -3.14001 0.00006 0.00596 0.00007 0.00608 -3.13393 D46 3.13822 0.00003 -0.00503 0.00362 -0.00147 3.13675 D47 -0.00347 0.00007 -0.00634 0.00628 0.00001 -0.00346 D48 0.00215 -0.00001 -0.00316 -0.00316 -0.00620 -0.00405 D49 -3.12909 0.00005 -0.00733 0.00255 -0.00454 -3.13363 D50 -3.13934 -0.00006 -0.00185 -0.00581 -0.00768 3.13617 D51 0.01260 -0.00000 -0.00603 -0.00011 -0.00601 0.00659 D52 3.14045 0.00010 0.01664 0.00826 0.02505 -3.11769 D53 -0.00573 0.00018 0.00987 0.01539 0.02540 0.01967 D54 0.01264 -0.00002 0.00385 -0.00491 -0.00108 0.01155 D55 -3.13354 0.00006 -0.00291 0.00222 -0.00073 -3.13427 D56 -3.13786 -0.00009 -0.01786 -0.00536 -0.02306 3.12226 D57 -0.01180 -0.00014 -0.00766 -0.01224 -0.01981 -0.03161 D58 -0.01024 0.00006 -0.00499 0.00825 0.00325 -0.00699 D59 3.11582 0.00001 0.00520 0.00136 0.00651 3.12233 D60 -0.00705 -0.00001 -0.00238 0.00084 -0.00151 -0.00856 D61 3.14040 0.00002 0.00079 0.00183 0.00263 -3.14015 D62 3.13914 -0.00009 0.00440 -0.00633 -0.00186 3.13728 D63 0.00341 -0.00006 0.00757 -0.00534 0.00227 0.00568 D64 -0.00113 -0.00000 0.00199 -0.00004 0.00195 0.00082 D65 -3.13741 0.00002 0.00640 -0.00025 0.00614 -3.13128 D66 3.13458 -0.00003 -0.00120 -0.00103 -0.00220 3.13238 D67 -0.00171 -0.00001 0.00321 -0.00124 0.00199 0.00028 D68 0.00348 0.00005 -0.00314 0.00338 0.00022 0.00370 D69 -3.13465 0.00003 -0.00214 0.00154 -0.00059 -3.13525 D70 3.13977 0.00003 -0.00755 0.00359 -0.00396 3.13581 D71 0.00164 0.00001 -0.00654 0.00176 -0.00477 -0.00314 D72 0.00228 -0.00008 0.00468 -0.00755 -0.00285 -0.00057 D73 -3.12385 -0.00002 -0.00542 -0.00063 -0.00601 -3.12986 D74 3.14042 -0.00006 0.00368 -0.00572 -0.00204 3.13838 D75 0.01429 0.00000 -0.00642 0.00120 -0.00521 0.00909 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 1.104660 0.001800 NO RMS Displacement 0.247860 0.001200 NO Predicted change in Energy=-9.831343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087719 0.071049 -0.077660 2 6 0 0.146562 -0.173009 1.447879 3 6 0 1.553483 -0.166366 2.005814 4 6 0 2.065508 0.961054 2.642661 5 6 0 3.376074 0.982193 3.108973 6 6 0 4.185799 -0.135771 2.957321 7 6 0 3.679579 -1.273341 2.334140 8 6 0 2.375033 -1.287489 1.860249 9 1 0 1.985939 -2.178677 1.383202 10 1 0 4.303674 -2.151533 2.218917 11 1 0 5.202634 -0.127056 3.330929 12 1 0 3.758883 1.868970 3.599478 13 1 0 1.434826 1.833436 2.770165 14 8 0 -0.509593 -1.436410 1.635942 15 1 0 -0.618777 -1.597652 2.577637 16 1 0 -0.434814 0.613691 1.939733 17 6 0 0.673145 1.401632 -0.483334 18 6 0 1.965379 1.480882 -0.997914 19 6 0 2.518291 2.708681 -1.346308 20 6 0 1.776920 3.873446 -1.192174 21 6 0 0.481894 3.803336 -0.687505 22 6 0 -0.064836 2.576022 -0.335689 23 1 0 -1.077729 2.527740 0.046391 24 1 0 -0.103922 4.707259 -0.570283 25 1 0 2.200492 4.830740 -1.471323 26 1 0 3.524055 2.752388 -1.746343 27 1 0 2.546136 0.574603 -1.123714 28 8 0 -1.263079 0.012376 -0.520363 29 1 0 -1.664621 -0.719383 -0.036064 30 1 0 0.673610 -0.727047 -0.551473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546058 0.000000 3 C 2.558455 1.513526 0.000000 4 C 3.479067 2.529023 1.392416 0.000000 5 C 4.668843 3.810967 2.420328 1.391214 0.000000 6 C 5.103739 4.312220 2.799177 2.407836 1.388704 7 C 4.530522 3.805049 2.419396 2.773614 2.404146 8 C 3.291341 2.525509 1.397516 2.400817 2.777203 9 H 3.286126 2.722167 2.150363 3.383856 3.860293 10 H 5.290407 4.668043 3.398507 3.857090 3.387164 11 H 6.149803 5.395539 3.882496 3.391055 2.148492 12 H 5.498301 4.674175 3.397962 2.146469 1.083287 13 H 3.609822 2.726515 2.144183 1.084005 2.146590 14 O 2.359162 1.435998 2.450734 3.659571 4.808104 15 H 3.214700 1.972740 2.663508 3.708988 4.785055 16 H 2.153457 1.094905 2.136862 2.620377 4.003221 17 C 1.509221 2.546834 3.070744 3.450308 4.515133 18 C 2.521925 3.467759 3.450430 3.678863 4.370958 19 C 3.804504 4.662265 4.520340 4.378480 4.854492 20 C 4.307408 5.099190 5.157241 4.824030 5.423698 21 C 3.802269 4.525885 4.915364 4.655792 5.545121 22 C 2.522844 3.283744 3.952504 4.002132 5.123071 23 H 2.721946 3.279802 4.245094 4.367501 5.621787 24 H 4.666246 5.287035 5.756344 5.391056 6.286765 25 H 5.390803 6.146370 6.122105 5.649561 6.096919 26 H 4.667172 5.492582 5.145966 4.959798 5.170067 27 H 2.718752 3.595827 3.365760 3.816534 4.332502 28 O 1.422703 2.428051 3.787682 4.688731 5.969453 29 H 1.922813 2.404371 3.851141 4.890123 6.180229 30 H 1.097600 2.140595 2.761929 3.871635 4.860420 6 7 8 9 10 6 C 0.000000 7 C 1.392364 0.000000 8 C 2.410165 1.388025 0.000000 9 H 3.389794 2.142973 1.083136 0.000000 10 H 2.149983 1.083508 2.143564 2.463950 0.000000 11 H 1.083333 2.151105 3.391877 4.283680 2.478549 12 H 2.147931 3.388434 3.860465 4.943547 4.285695 13 H 3.388312 3.857603 3.384097 4.280706 4.941066 14 O 5.048209 4.250087 2.897164 2.615821 4.900898 15 H 5.036389 4.317446 3.094147 2.923835 4.966486 16 H 4.790328 4.543642 3.393530 3.737257 5.493421 17 C 5.151743 4.912463 3.952237 4.245704 5.753945 18 C 4.815363 4.650464 4.000099 4.366063 5.386098 19 C 5.421505 5.545340 5.125613 5.623157 6.286501 20 C 6.252586 6.522608 6.025800 6.580611 7.370236 21 C 6.520754 6.717751 5.999294 6.506494 7.649428 22 C 6.022096 5.997185 5.069697 5.455954 6.925291 23 H 6.578187 6.504921 5.455971 5.772650 7.454861 24 H 7.368897 7.649715 6.927461 7.456524 8.616818 25 H 6.944103 7.343640 6.968684 7.571412 8.172721 26 H 5.559121 5.734198 5.536097 6.039476 6.354489 27 H 4.455107 4.081219 3.521463 3.765502 4.657675 28 O 6.465795 5.850737 4.537931 4.356649 6.570760 29 H 6.597604 5.872412 4.498617 4.179766 6.538848 30 H 4.999671 4.202505 3.004220 2.751800 4.783469 11 12 13 14 15 11 H 0.000000 12 H 2.478034 0.000000 13 H 4.284199 2.467846 0.000000 14 O 6.100567 5.744641 3.969776 0.000000 15 H 6.051357 5.676754 4.003338 0.961618 0.000000 16 H 5.853627 4.681620 2.381795 2.073836 2.308853 17 C 6.115698 5.139021 3.369253 3.734258 4.475970 18 C 5.639518 4.950079 3.821544 4.644704 5.379572 19 C 6.092918 5.167687 4.345722 5.936639 6.616876 20 C 6.942477 5.559319 4.469764 6.435911 7.062842 21 C 7.340380 5.732247 4.091951 5.816906 6.406504 22 C 6.963976 5.532296 3.527995 4.492744 5.119948 23 H 7.568295 6.037485 3.770138 4.308588 4.861759 24 H 8.170042 6.353271 4.667462 6.540387 7.065860 25 H 7.526899 6.075663 5.249789 7.501787 8.103491 26 H 6.073509 5.423410 5.060454 6.727273 7.401534 27 H 5.233847 5.045263 4.240514 4.582287 5.332482 28 O 7.527106 6.755748 4.628447 2.704879 3.550340 29 H 7.671159 7.023613 4.898814 2.154953 2.948996 30 H 5.995422 5.786934 4.262488 2.586107 3.495646 16 17 18 19 20 16 H 0.000000 17 C 2.778431 0.000000 18 C 3.891364 1.393177 0.000000 19 C 4.889568 2.420262 1.390892 0.000000 20 C 5.032555 2.798327 2.407824 1.389268 0.000000 21 C 4.232797 2.417942 2.773243 2.403998 1.391653 22 C 3.027404 1.394849 2.399926 2.776958 2.410175 23 H 2.767972 2.148089 3.383340 3.860533 3.390279 24 H 4.813208 3.396846 3.856732 3.387112 2.149316 25 H 6.030227 3.881712 3.391304 2.149362 1.083397 26 H 5.816685 3.398150 2.146240 1.083282 2.148570 27 H 4.274611 2.145265 1.083718 2.145836 3.388029 28 O 2.664522 2.383352 3.578757 4.717097 4.959918 29 H 2.682031 3.188088 4.352381 5.564631 5.854474 30 H 3.038469 2.129770 2.596715 3.979804 4.774131 21 22 23 24 25 21 C 0.000000 22 C 1.388881 0.000000 23 H 2.144335 1.083637 0.000000 24 H 1.083512 2.144466 2.465541 0.000000 25 H 2.150234 3.391921 4.284156 2.477386 0.000000 26 H 3.388270 3.860206 4.943762 4.285657 2.479315 27 H 3.856953 3.382874 4.279753 4.940439 4.284273 28 O 4.176631 2.835872 2.585076 4.836121 6.009765 29 H 5.048454 3.675429 3.300764 5.671826 6.913966 30 H 4.536478 3.391479 3.744098 5.489681 5.836650 26 27 28 29 30 26 H 0.000000 27 H 2.467132 0.000000 28 O 5.650429 3.897468 0.000000 29 H 6.473068 4.537385 0.965014 0.000000 30 H 4.653947 2.351193 2.073277 2.394375 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 0.592872 1.515152 -0.499053 2 6 0 -0.598239 1.509658 0.486604 3 6 0 -1.497902 0.301581 0.338564 4 6 0 -1.386877 -0.783744 1.203761 5 6 0 -2.179870 -1.914137 1.033909 6 6 0 -3.108191 -1.963206 0.002254 7 6 0 -3.237028 -0.877937 -0.860458 8 6 0 -2.436784 0.244045 -0.694993 9 1 0 -2.547958 1.087363 -1.365544 10 1 0 -3.964294 -0.906754 -1.663107 11 1 0 -3.736242 -2.836718 -0.124785 12 1 0 -2.078079 -2.750594 1.714707 13 1 0 -0.669000 -0.746975 2.015160 14 8 0 -1.289131 2.740684 0.223292 15 1 0 -1.975983 2.864249 0.884862 16 1 0 -0.195899 1.530861 1.504686 17 6 0 1.498223 0.318967 -0.334047 18 6 0 1.399919 -0.769689 -1.197822 19 6 0 2.213313 -1.885599 -1.031331 20 6 0 3.144240 -1.919361 -0.000653 21 6 0 3.256073 -0.832825 0.861688 22 6 0 2.438377 0.277467 0.695512 23 1 0 2.538456 1.124435 1.364017 24 1 0 3.984088 -0.850168 1.663992 25 1 0 3.786265 -2.782705 0.126589 26 1 0 2.124890 -2.723041 -1.712780 27 1 0 0.677991 -0.746326 -2.005732 28 8 0 1.361266 2.698306 -0.315201 29 1 0 0.720431 3.406825 -0.178878 30 1 0 0.169505 1.495393 -1.511523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7276395 0.4479405 0.3230811 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 1055.1993911335 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= 1.46D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.000133 -0.028355 -0.002399 Ang= -3.26 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= 15160512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2208 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2234 2230. Error on total polarization charges = 0.01485 SCF Done: E(RB3LYP) = -692.577014173 A.U. after 15 cycles NFock= 15 Conv=0.19D-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 0.004158738 0.001087345 -0.000034855 2 6 0.000567078 0.001653571 0.002168386 3 6 0.000696772 -0.003766733 -0.001960531 4 6 -0.001220627 0.001766734 0.000298275 5 6 -0.000919049 0.000925621 0.001126647 6 6 0.001411797 -0.001151656 0.000240894 7 6 0.001651072 -0.000249367 0.000646143 8 6 -0.001000137 -0.000525501 -0.000627451 9 1 -0.000340765 0.000197780 -0.000194902 10 1 0.000154065 -0.000125092 -0.000039374 11 1 0.000266498 0.000118582 -0.000191722 12 1 0.000005936 0.000190464 0.000086036 13 1 0.000159336 0.000480339 -0.000020845 14 8 -0.000430861 0.000260456 -0.003995214 15 1 -0.000529846 -0.000025346 0.002898256 16 1 -0.000738290 0.000816465 -0.000684932 17 6 -0.000024227 0.000948841 -0.000036575 18 6 0.000467169 -0.000881562 0.000019473 19 6 0.000709656 -0.000636591 -0.000659242 20 6 -0.000009137 0.001604101 -0.000320988 21 6 0.000128732 0.001118814 -0.000149473 22 6 -0.002011952 0.000333064 0.001051480 23 1 0.000405845 -0.000375379 -0.000302315 24 1 -0.000144330 0.000165955 -0.000030650 25 1 0.000222799 0.000157040 0.000064200 26 1 0.000243383 -0.000003988 -0.000030938 27 1 0.000275468 -0.000185651 -0.000250646 28 8 -0.000641319 -0.000591921 0.000718097 29 1 -0.002676672 -0.002647489 0.000226209 30 1 -0.000837131 -0.000658897 -0.000013444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158738 RMS 0.001143970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235671 RMS 0.000868693 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.02D-04 DEPred=-9.83D-04 R= 1.03D-01 Trust test= 1.03D-01 RLast= 9.01D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00289 0.00311 0.00374 0.00497 Eigenvalues --- 0.01147 0.01223 0.01740 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01774 0.01787 0.01862 0.04783 0.04883 Eigenvalues --- 0.05358 0.05690 0.07545 0.07948 0.15750 Eigenvalues --- 0.15993 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16017 0.16101 Eigenvalues --- 0.16549 0.17857 0.19190 0.19858 0.21980 Eigenvalues --- 0.22000 0.22003 0.22015 0.22946 0.23261 Eigenvalues --- 0.23524 0.24446 0.26532 0.28650 0.29456 Eigenvalues --- 0.32142 0.32880 0.33564 0.34808 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34833 0.34838 0.34883 0.36748 Eigenvalues --- 0.38207 0.38247 0.38498 0.39056 0.39972 Eigenvalues --- 0.41641 0.41759 0.41778 0.41790 0.41792 Eigenvalues --- 0.41823 0.42106 0.42435 0.49391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-9.96196274D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52801 0.57951 -0.10752 Iteration 1 RMS(Cart)= 0.09985226 RMS(Int)= 0.00190580 Iteration 2 RMS(Cart)= 0.00380433 RMS(Int)= 0.00003369 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00003363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92163 -0.00036 -0.01160 0.00896 -0.00265 2.91898 R2 2.85201 0.00225 0.00004 0.00531 0.00536 2.85737 R3 2.68852 0.00299 0.00498 0.00680 0.01178 2.70030 R4 2.07416 0.00004 -0.00141 0.00063 -0.00078 2.07339 R5 2.86015 0.00057 -0.00218 0.00244 0.00027 2.86042 R6 2.71364 0.00009 0.00728 -0.00221 0.00507 2.71871 R7 2.06907 0.00067 -0.00071 0.00140 0.00070 2.06976 R8 2.63128 0.00178 0.00420 -0.00045 0.00372 2.63500 R9 2.64092 0.00056 0.00118 -0.00067 0.00048 2.64141 R10 2.62901 0.00075 0.00192 -0.00062 0.00130 2.63031 R11 2.04847 0.00029 0.00051 0.00025 0.00076 2.04923 R12 2.62427 0.00211 0.00295 0.00088 0.00386 2.62813 R13 2.04712 0.00020 0.00049 -0.00010 0.00039 2.04751 R14 2.63119 0.00070 0.00202 -0.00099 0.00107 2.63225 R15 2.04720 0.00019 0.00039 -0.00003 0.00036 2.04756 R16 2.62299 0.00229 0.00250 0.00164 0.00414 2.62713 R17 2.04753 0.00020 0.00034 0.00003 0.00037 2.04791 R18 2.04683 0.00005 0.00177 -0.00141 0.00036 2.04720 R19 1.81719 0.00290 0.00337 0.00208 0.00545 1.82265 R20 2.63272 0.00117 0.00128 0.00066 0.00193 2.63466 R21 2.63588 0.00162 0.00288 0.00020 0.00308 2.63896 R22 2.62841 0.00102 0.00252 -0.00039 0.00213 2.63054 R23 2.04793 0.00033 0.00109 -0.00031 0.00078 2.04871 R24 2.62534 0.00169 0.00223 0.00038 0.00261 2.62795 R25 2.04711 0.00024 0.00047 0.00004 0.00050 2.04761 R26 2.62984 0.00103 0.00266 -0.00056 0.00210 2.63195 R27 2.04732 0.00021 0.00039 0.00001 0.00040 2.04773 R28 2.62460 0.00185 0.00182 0.00111 0.00293 2.62754 R29 2.04754 0.00021 0.00045 -0.00004 0.00041 2.04795 R30 2.04778 -0.00047 0.00037 -0.00125 -0.00089 2.04689 R31 1.82361 0.00324 0.00361 0.00270 0.00631 1.82992 A1 1.97104 0.00137 0.00110 0.00276 0.00386 1.97489 A2 1.91417 -0.00254 -0.00651 0.00070 -0.00582 1.90835 A3 1.86591 0.00032 0.00704 -0.00282 0.00420 1.87011 A4 1.89759 0.00127 0.00346 -0.00067 0.00280 1.90039 A5 1.89438 -0.00006 0.00028 0.00397 0.00424 1.89862 A6 1.92037 -0.00039 -0.00556 -0.00412 -0.00970 1.91067 A7 1.98060 0.00219 0.00178 0.00393 0.00569 1.98629 A8 1.82422 -0.00203 -0.00216 -0.00269 -0.00481 1.81941 A9 1.88560 -0.00086 0.00344 -0.00537 -0.00197 1.88363 A10 1.96095 0.00006 0.00080 -0.00707 -0.00626 1.95470 A11 1.90163 0.00021 0.00064 0.00699 0.00763 1.90926 A12 1.90784 0.00030 -0.00476 0.00388 -0.00089 1.90694 A13 2.11061 -0.00188 -0.00500 -0.00321 -0.00798 2.10263 A14 2.09965 0.00154 0.00495 0.00192 0.00709 2.10674 A15 2.07261 0.00036 0.00001 0.00108 0.00117 2.07379 A16 2.10832 -0.00030 0.00041 -0.00134 -0.00099 2.10733 A17 2.08457 0.00050 -0.00026 0.00227 0.00205 2.08662 A18 2.09027 -0.00020 -0.00018 -0.00089 -0.00104 2.08923 A19 2.09491 0.00022 -0.00080 0.00129 0.00046 2.09537 A20 2.09105 -0.00018 0.00062 -0.00097 -0.00035 2.09070 A21 2.09717 -0.00004 0.00020 -0.00026 -0.00006 2.09711 A22 2.08818 -0.00010 0.00019 -0.00025 -0.00005 2.08813 A23 2.09804 0.00004 -0.00014 0.00014 -0.00001 2.09803 A24 2.09691 0.00006 -0.00003 0.00016 0.00011 2.09702 A25 2.09767 -0.00005 0.00067 -0.00066 0.00000 2.09768 A26 2.09482 -0.00001 0.00031 -0.00034 -0.00003 2.09480 A27 2.09069 0.00006 -0.00098 0.00100 0.00003 2.09071 A28 2.10455 -0.00013 -0.00044 0.00002 -0.00048 2.10407 A29 2.08835 -0.00036 0.00333 -0.00347 -0.00011 2.08824 A30 2.09022 0.00049 -0.00288 0.00345 0.00060 2.09082 A31 1.90462 -0.00059 -0.00174 -0.00247 -0.00421 1.90040 A32 2.10508 -0.00029 -0.00610 0.00380 -0.00227 2.10281 A33 2.10437 0.00029 0.00596 -0.00383 0.00215 2.10652 A34 2.07367 0.00000 0.00016 0.00001 0.00018 2.07385 A35 2.10767 0.00000 0.00035 -0.00038 -0.00004 2.10763 A36 2.08561 0.00020 -0.00082 0.00158 0.00076 2.08637 A37 2.08990 -0.00020 0.00047 -0.00118 -0.00071 2.08919 A38 2.09459 0.00025 -0.00038 0.00079 0.00041 2.09500 A39 2.09116 -0.00015 0.00005 -0.00021 -0.00015 2.09100 A40 2.09740 -0.00011 0.00034 -0.00057 -0.00023 2.09717 A41 2.08815 -0.00019 0.00005 -0.00045 -0.00040 2.08775 A42 2.09855 -0.00000 -0.00006 -0.00024 -0.00030 2.09825 A43 2.09644 0.00020 0.00002 0.00070 0.00072 2.09716 A44 2.09751 0.00006 0.00015 0.00023 0.00038 2.09789 A45 2.09477 -0.00002 0.00013 -0.00023 -0.00010 2.09468 A46 2.09090 -0.00004 -0.00028 0.00000 -0.00028 2.09062 A47 2.10473 -0.00012 -0.00033 -0.00018 -0.00052 2.10421 A48 2.08788 -0.00033 0.00256 -0.00276 -0.00021 2.08767 A49 2.09052 0.00045 -0.00223 0.00288 0.00064 2.09116 A50 1.84438 0.00323 0.00106 0.01224 0.01330 1.85768 D1 -1.04959 -0.00094 -0.04426 -0.02890 -0.07316 -1.12275 D2 3.09134 -0.00091 -0.04484 -0.02062 -0.06545 3.02589 D3 1.06094 0.00013 -0.03987 -0.02132 -0.06121 0.99973 D4 3.11426 -0.00167 -0.04479 -0.03041 -0.07518 3.03909 D5 0.97202 -0.00164 -0.04536 -0.02213 -0.06747 0.90455 D6 -1.05839 -0.00060 -0.04040 -0.02283 -0.06323 -1.12161 D7 1.03269 0.00001 -0.03860 -0.02423 -0.06283 0.96985 D8 -1.10956 0.00003 -0.03917 -0.01595 -0.05513 -1.16469 D9 -3.13996 0.00108 -0.03421 -0.01665 -0.05088 3.09234 D10 1.74800 0.00111 0.10704 -0.04695 0.06011 1.80810 D11 -1.38103 0.00094 0.09577 -0.04422 0.05156 -1.32947 D12 -2.40651 -0.00032 0.10195 -0.04470 0.05725 -2.34926 D13 0.74765 -0.00048 0.09068 -0.04198 0.04870 0.79635 D14 -0.31775 -0.00009 0.09740 -0.04774 0.04964 -0.26811 D15 2.83641 -0.00025 0.08613 -0.04502 0.04110 2.87750 D16 -0.70578 0.00029 -0.01872 -0.01902 -0.03773 -0.74351 D17 -2.86868 -0.00060 -0.01812 -0.02246 -0.04058 -2.90926 D18 1.34201 -0.00107 -0.01723 -0.02447 -0.04171 1.30030 D19 1.74026 0.00102 0.11147 0.01905 0.13056 1.87083 D20 -1.37407 0.00064 0.08347 0.02826 0.11177 -1.26229 D21 -2.47807 -0.00003 0.11058 0.01327 0.12383 -2.35424 D22 0.69079 -0.00041 0.08258 0.02248 0.10504 0.79583 D23 -0.36123 0.00053 0.10550 0.01838 0.12385 -0.23737 D24 2.80763 0.00015 0.07750 0.02759 0.10507 2.91270 D25 -3.00647 0.00131 -0.00395 0.02558 0.02166 -2.98481 D26 1.12173 -0.00007 -0.00518 0.02666 0.02147 1.14320 D27 -0.99155 -0.00058 -0.00321 0.01978 0.01655 -0.97500 D28 -3.09822 -0.00062 -0.02866 -0.00071 -0.02943 -3.12766 D29 0.03718 -0.00041 -0.03106 0.00761 -0.02350 0.01368 D30 0.01652 -0.00022 -0.00114 -0.00977 -0.01090 0.00562 D31 -3.13127 -0.00002 -0.00354 -0.00145 -0.00496 -3.13623 D32 3.10765 0.00035 0.02617 -0.00524 0.02088 3.12853 D33 -0.04595 0.00037 0.02735 -0.00538 0.02192 -0.02403 D34 -0.00727 0.00002 -0.00130 0.00384 0.00255 -0.00472 D35 3.12232 0.00004 -0.00013 0.00370 0.00358 3.12590 D36 -0.01446 0.00031 0.00230 0.00990 0.01219 -0.00227 D37 3.13836 0.00009 0.00027 0.00339 0.00366 -3.14117 D38 3.13335 0.00010 0.00471 0.00154 0.00624 3.13958 D39 0.00298 -0.00011 0.00269 -0.00498 -0.00230 0.00068 D40 0.00288 -0.00018 -0.00100 -0.00394 -0.00494 -0.00206 D41 -3.12759 -0.00028 -0.00261 -0.00912 -0.01174 -3.13932 D42 3.13321 0.00004 0.00104 0.00259 0.00362 3.13683 D43 0.00274 -0.00007 -0.00058 -0.00259 -0.00317 -0.00043 D44 0.00628 -0.00003 -0.00143 -0.00191 -0.00334 0.00294 D45 -3.13393 -0.00001 -0.00226 -0.00038 -0.00265 -3.13658 D46 3.13675 0.00008 0.00018 0.00327 0.00345 3.14021 D47 -0.00346 0.00010 -0.00065 0.00480 0.00415 0.00069 D48 -0.00405 0.00011 0.00261 0.00193 0.00453 0.00048 D49 -3.13363 0.00009 0.00140 0.00213 0.00350 -3.13013 D50 3.13617 0.00009 0.00343 0.00040 0.00384 3.14001 D51 0.00659 0.00008 0.00222 0.00060 0.00281 0.00940 D52 -3.11769 -0.00019 -0.01013 -0.00056 -0.01076 -3.12845 D53 0.01967 -0.00004 -0.01099 0.00491 -0.00613 0.01354 D54 0.01155 -0.00003 0.00090 -0.00326 -0.00235 0.00920 D55 -3.13427 0.00012 0.00005 0.00220 0.00227 -3.13200 D56 3.12226 0.00013 0.00907 0.00065 0.00966 3.13192 D57 -0.03161 0.00003 0.00857 -0.00498 0.00353 -0.02808 D58 -0.00699 -0.00003 -0.00204 0.00330 0.00126 -0.00572 D59 3.12233 -0.00013 -0.00254 -0.00234 -0.00486 3.11747 D60 -0.00856 0.00009 0.00047 0.00252 0.00298 -0.00558 D61 -3.14015 0.00001 -0.00116 0.00080 -0.00036 -3.14051 D62 3.13728 -0.00006 0.00133 -0.00297 -0.00166 3.13562 D63 0.00568 -0.00014 -0.00030 -0.00468 -0.00499 0.00069 D64 0.00082 -0.00009 -0.00072 -0.00175 -0.00246 -0.00164 D65 -3.13128 -0.00011 -0.00225 -0.00258 -0.00482 -3.13610 D66 3.13238 -0.00001 0.00092 -0.00003 0.00088 3.13326 D67 0.00028 -0.00003 -0.00061 -0.00086 -0.00148 -0.00120 D68 0.00370 0.00003 -0.00042 0.00181 0.00139 0.00509 D69 -3.13525 0.00008 0.00006 0.00227 0.00232 -3.13292 D70 3.13581 0.00005 0.00110 0.00263 0.00374 3.13955 D71 -0.00314 0.00010 0.00159 0.00309 0.00468 0.00154 D72 -0.00057 0.00003 0.00182 -0.00261 -0.00080 -0.00137 D73 -3.12986 0.00013 0.00229 0.00308 0.00534 -3.12452 D74 3.13838 -0.00002 0.00134 -0.00307 -0.00174 3.13665 D75 0.00909 0.00009 0.00181 0.00261 0.00441 0.01349 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.486338 0.001800 NO RMS Displacement 0.101115 0.001200 NO Predicted change in Energy=-5.569818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128243 0.082021 -0.068261 2 6 0 0.176073 -0.119776 1.462411 3 6 0 1.578789 -0.160224 2.029809 4 6 0 2.072653 0.912146 2.771715 5 6 0 3.367386 0.887916 3.282074 6 6 0 4.184254 -0.214934 3.057072 7 6 0 3.698426 -1.293444 2.321519 8 6 0 2.405229 -1.266263 1.812003 9 1 0 2.030201 -2.113026 1.249911 10 1 0 4.328025 -2.157948 2.146429 11 1 0 5.191815 -0.237306 3.454993 12 1 0 3.735251 1.729510 3.856837 13 1 0 1.439971 1.774170 2.952182 14 8 0 -0.528539 -1.355296 1.678778 15 1 0 -0.662788 -1.476337 2.626192 16 1 0 -0.381079 0.700198 1.928078 17 6 0 0.680833 1.418608 -0.509274 18 6 0 1.949817 1.505690 -1.080142 19 6 0 2.470462 2.735162 -1.473901 20 6 0 1.720939 3.894433 -1.305924 21 6 0 0.448770 3.816304 -0.744426 22 6 0 -0.066677 2.587159 -0.348421 23 1 0 -1.062983 2.531501 0.072919 24 1 0 -0.144104 4.714622 -0.617970 25 1 0 2.121231 4.852453 -1.616048 26 1 0 3.458069 2.784856 -1.916891 27 1 0 2.536566 0.604655 -1.218707 28 8 0 -1.223189 -0.031012 -0.518495 29 1 0 -1.607195 -0.784249 -0.046393 30 1 0 0.731812 -0.715825 -0.518782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544657 0.000000 3 C 2.562160 1.513667 0.000000 4 C 3.540523 2.525105 1.394383 0.000000 5 C 4.729297 3.809342 2.421950 1.391900 0.000000 6 C 5.129046 4.314801 2.801198 2.410517 1.390747 7 C 4.511004 3.810844 2.421186 2.776768 2.406363 8 C 3.246218 2.530965 1.397771 2.403564 2.779809 9 H 3.189553 2.730566 2.150686 3.386644 3.863082 10 H 5.249808 4.675546 3.400412 3.860462 3.389662 11 H 6.176977 5.398320 3.884720 3.393712 2.150481 12 H 5.579527 4.671282 3.399920 2.147045 1.083494 13 H 3.702307 2.721008 2.147539 1.084408 2.146905 14 O 2.355714 1.438681 2.447908 3.619669 4.772922 15 H 3.211586 1.974420 2.666926 3.634373 4.718281 16 H 2.151029 1.095272 2.142839 2.603353 3.989928 17 C 1.512056 2.551264 3.121854 3.599800 4.676913 18 C 2.523662 3.500412 3.547496 3.899255 4.628183 19 C 3.808014 4.694339 4.631881 4.637553 5.180355 20 C 4.313117 5.115091 5.252386 5.064078 5.727098 21 C 3.808518 4.520754 4.978563 4.840907 5.771176 22 C 2.528280 3.265812 3.988940 4.137348 5.278323 23 H 2.727436 3.239632 4.248972 4.442750 5.712111 24 H 4.673044 5.272750 5.808890 5.555430 6.494965 25 H 5.396727 6.163084 6.222012 5.897529 6.423554 26 H 4.670170 5.534262 5.270828 5.235403 5.534965 27 H 2.719686 3.644876 3.472064 4.029049 4.585578 28 O 1.428935 2.426891 3.789674 4.751590 6.030102 29 H 1.939754 2.428592 3.853636 4.935663 6.214602 30 H 1.097188 2.142253 2.742513 3.908391 4.895380 6 7 8 9 10 6 C 0.000000 7 C 1.392929 0.000000 8 C 2.412554 1.390217 0.000000 9 H 3.392422 2.145468 1.083329 0.000000 10 H 2.150638 1.083706 2.145714 2.466933 0.000000 11 H 1.083523 2.151837 3.394588 4.286784 2.479382 12 H 2.149905 3.390694 3.863284 4.946549 4.288264 13 H 3.390961 3.861166 3.387619 4.284436 4.944860 14 O 5.040886 4.276000 2.938141 2.702819 4.944609 15 H 5.026988 4.375667 3.181157 3.090584 5.059938 16 H 4.791070 4.557605 3.412324 3.766751 5.512924 17 C 5.259395 4.947169 3.945935 4.169888 5.757302 18 C 5.006974 4.739629 4.031827 4.304732 5.430367 19 C 5.671848 5.669459 5.178110 5.578343 6.363950 20 C 6.480011 6.631957 6.068155 6.535863 7.439554 21 C 6.682522 6.787474 6.016274 6.452539 7.687480 22 C 6.125317 6.030228 5.062273 5.389183 6.932079 23 H 6.631860 6.508258 5.429173 5.703046 7.439983 24 H 7.519383 7.713785 6.940810 7.404955 8.652979 25 H 7.195312 7.467531 7.019321 7.532589 8.256627 26 H 5.853750 5.886800 5.605773 6.004722 6.457454 27 H 4.654985 4.181614 3.564097 3.706248 4.708019 28 O 6.485286 5.820799 4.485809 4.248127 6.514726 29 H 6.595187 5.832315 4.448092 4.083711 6.474747 30 H 4.995696 4.147500 2.921621 2.601204 4.702746 11 12 13 14 15 11 H 0.000000 12 H 2.480207 0.000000 13 H 4.286629 2.467530 0.000000 14 O 6.093217 5.695601 3.910262 0.000000 15 H 6.041398 5.579847 3.885057 0.964503 0.000000 16 H 5.853848 4.660876 2.349134 2.075801 2.303048 17 C 6.229480 5.337514 3.561515 3.734260 4.474055 18 C 5.840894 5.254677 4.073287 4.683923 5.427256 19 C 6.366736 5.570259 4.644957 5.972038 6.660686 20 C 7.196151 5.949659 4.765074 6.444242 7.070280 21 C 7.520861 6.027212 4.337938 5.794178 6.372494 22 C 7.077803 5.733621 3.718187 4.457107 5.071062 23 H 7.630676 6.163138 3.889535 4.239293 4.768871 24 H 8.341621 6.632057 4.888920 6.501288 7.008680 25 H 7.813423 6.504636 5.550555 7.510879 8.111778 26 H 6.402849 5.875927 5.366756 6.779582 7.468522 27 H 5.440838 5.335100 4.468400 4.650989 5.417531 28 O 7.548738 6.843179 4.732516 2.657871 3.506005 29 H 7.667163 7.077847 4.982187 2.113246 2.917808 30 H 5.992620 5.843488 4.330030 2.612791 3.523372 16 17 18 19 20 16 H 0.000000 17 C 2.753989 0.000000 18 C 3.889895 1.394201 0.000000 19 C 4.883219 2.422105 1.392020 0.000000 20 C 5.008032 2.801103 2.410281 1.390651 0.000000 21 C 4.188203 2.420350 2.775749 2.405876 1.392766 22 C 2.973536 1.396479 2.402340 2.779512 2.412747 23 H 2.694491 2.149040 3.385085 3.862560 3.392494 24 H 4.759634 3.399417 3.859449 3.389223 2.150436 25 H 6.005298 3.884712 3.393729 2.150602 1.083611 26 H 5.819677 3.400156 2.147379 1.083548 2.149898 27 H 4.292324 2.146989 1.084131 2.146754 3.390500 28 O 2.688780 2.393070 3.569995 4.712492 4.969613 29 H 2.757804 3.209658 4.354858 5.572371 5.878176 30 H 3.038219 2.135063 2.594955 3.980511 4.780423 21 22 23 24 25 21 C 0.000000 22 C 1.390433 0.000000 23 H 2.145733 1.083167 0.000000 24 H 1.083727 2.145868 2.467323 0.000000 25 H 2.151849 3.394905 4.287033 2.479294 0.000000 26 H 3.390345 3.863032 4.946053 4.287987 2.480443 27 H 3.859861 3.385941 4.282265 4.943551 4.286510 28 O 4.200992 2.867275 2.634751 4.867788 6.019801 29 H 5.087173 3.718979 3.362231 5.718821 6.938111 30 H 4.546562 3.402397 3.757197 5.501529 5.842961 26 27 28 29 30 26 H 0.000000 27 H 2.467773 0.000000 28 O 5.639042 3.876871 0.000000 29 H 6.472570 4.524835 0.968352 0.000000 30 H 4.652091 2.343225 2.071472 2.387213 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 0.602248 1.466972 -0.503400 2 6 0 -0.582532 1.465309 0.487690 3 6 0 -1.523323 0.292410 0.313309 4 6 0 -1.539142 -0.745821 1.243971 5 6 0 -2.390189 -1.835017 1.080406 6 6 0 -3.239842 -1.896172 -0.018925 7 6 0 -3.235239 -0.861550 -0.951548 8 6 0 -2.383487 0.224700 -0.786372 9 1 0 -2.392759 1.030934 -1.509906 10 1 0 -3.898086 -0.900615 -1.808010 11 1 0 -3.904856 -2.741882 -0.147580 12 1 0 -2.390071 -2.633041 1.813288 13 1 0 -0.880343 -0.703077 2.104259 14 8 0 -1.240677 2.723240 0.254758 15 1 0 -1.909670 2.856528 0.936630 16 1 0 -0.172454 1.454722 1.503242 17 6 0 1.534010 0.290622 -0.318106 18 6 0 1.497174 -0.786866 -1.202107 19 6 0 2.341510 -1.879788 -1.027935 20 6 0 3.239956 -1.903111 0.033273 21 6 0 3.289993 -0.827462 0.916604 22 6 0 2.442372 0.260844 0.742152 23 1 0 2.497537 1.101074 1.423490 24 1 0 3.993276 -0.835307 1.741101 25 1 0 3.902156 -2.750074 0.168758 26 1 0 2.300586 -2.708450 -1.724872 27 1 0 0.802719 -0.771844 -2.034481 28 8 0 1.347512 2.676225 -0.348021 29 1 0 0.697976 3.388928 -0.259337 30 1 0 0.178268 1.425976 -1.514530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353021 0.4261202 0.3171883 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 1049.5929762216 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= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999947 0.003251 0.009017 0.003807 Ang= 1.18 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= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2232 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2231 1196. Error on total polarization charges = 0.01519 SCF Done: E(RB3LYP) = -692.577484904 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000336683 -0.000427488 -0.000958650 2 6 -0.000416858 0.000261151 0.000737119 3 6 -0.000003437 -0.000280894 -0.000894295 4 6 -0.000409741 0.000203084 0.000312833 5 6 0.000107625 0.000235859 -0.000022015 6 6 0.000147061 -0.000098225 0.000005124 7 6 -0.000021089 -0.000040038 0.000135139 8 6 -0.000018232 -0.000037755 -0.000121031 9 1 -0.000148709 -0.000027627 0.000090122 10 1 -0.000001035 -0.000004487 -0.000031361 11 1 -0.000005316 0.000019287 0.000031783 12 1 0.000032717 0.000015463 0.000066934 13 1 0.000029449 0.000044036 0.000004373 14 8 0.000094554 -0.000370918 0.000191739 15 1 -0.000017928 -0.000007836 -0.000021923 16 1 0.000088728 0.000115452 -0.000144382 17 6 -0.000346551 -0.000109112 0.000212120 18 6 0.000051737 -0.000316296 0.000091988 19 6 0.000098378 -0.000139460 0.000088645 20 6 -0.000132898 0.000304117 -0.000045501 21 6 0.000202930 0.000053660 -0.000013586 22 6 -0.000482979 0.000103682 0.000129181 23 1 0.000084466 -0.000208115 -0.000029682 24 1 -0.000039882 0.000013120 0.000009836 25 1 0.000033108 -0.000009620 -0.000018073 26 1 0.000033917 -0.000014466 -0.000008175 27 1 0.000030010 0.000005793 -0.000127304 28 8 0.000395519 0.000288924 0.000268979 29 1 0.000512497 0.000409183 0.000192698 30 1 -0.000234727 0.000019526 -0.000132634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958650 RMS 0.000241711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059606 RMS 0.000179409 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.71D-04 DEPred=-5.57D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 2.0182D+00 1.1464D+00 Trust test= 8.45D-01 RLast= 3.82D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00201 0.00296 0.00316 0.00371 0.00579 Eigenvalues --- 0.01151 0.01224 0.01736 0.01759 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01777 0.01788 0.01868 0.04686 0.04855 Eigenvalues --- 0.05468 0.05709 0.07596 0.07922 0.15587 Eigenvalues --- 0.15921 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16088 Eigenvalues --- 0.17245 0.17734 0.19181 0.19845 0.21962 Eigenvalues --- 0.21996 0.22000 0.22028 0.22982 0.23099 Eigenvalues --- 0.23521 0.24374 0.26451 0.28639 0.29787 Eigenvalues --- 0.32135 0.33327 0.34011 0.34799 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34828 0.34844 0.34989 0.36770 Eigenvalues --- 0.38246 0.38254 0.38498 0.39087 0.40122 Eigenvalues --- 0.41569 0.41758 0.41783 0.41789 0.41793 Eigenvalues --- 0.41852 0.42052 0.42726 0.48962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.06511820D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83893 0.13765 -0.05241 0.07583 Iteration 1 RMS(Cart)= 0.01100233 RMS(Int)= 0.00004953 Iteration 2 RMS(Cart)= 0.00006885 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91898 0.00031 -0.00004 0.00106 0.00102 2.91999 R2 2.85737 -0.00053 -0.00040 -0.00050 -0.00091 2.85646 R3 2.70030 -0.00106 -0.00058 -0.00076 -0.00134 2.69896 R4 2.07339 -0.00009 -0.00015 -0.00005 -0.00021 2.07318 R5 2.86042 -0.00043 -0.00001 -0.00132 -0.00133 2.85908 R6 2.71871 0.00031 0.00004 0.00119 0.00123 2.71994 R7 2.06976 -0.00002 -0.00018 0.00032 0.00014 2.06991 R8 2.63500 0.00034 -0.00039 0.00150 0.00111 2.63611 R9 2.64141 -0.00010 -0.00042 0.00021 -0.00022 2.64119 R10 2.63031 0.00019 -0.00047 0.00097 0.00049 2.63080 R11 2.04923 0.00002 -0.00009 0.00024 0.00015 2.04938 R12 2.62813 0.00020 -0.00070 0.00164 0.00094 2.62907 R13 2.04751 0.00006 -0.00010 0.00028 0.00018 2.04768 R14 2.63225 0.00016 -0.00055 0.00098 0.00043 2.63268 R15 2.04756 0.00001 -0.00010 0.00015 0.00005 2.04761 R16 2.62713 0.00012 -0.00064 0.00139 0.00075 2.62788 R17 2.04791 0.00001 -0.00010 0.00016 0.00006 2.04796 R18 2.04720 0.00003 -0.00034 0.00053 0.00019 2.04738 R19 1.82265 -0.00002 -0.00125 0.00199 0.00074 1.82339 R20 2.63466 0.00002 -0.00041 0.00060 0.00020 2.63485 R21 2.63896 0.00009 -0.00049 0.00103 0.00054 2.63950 R22 2.63054 0.00008 -0.00046 0.00082 0.00035 2.63089 R23 2.04871 0.00003 -0.00019 0.00038 0.00019 2.04890 R24 2.62795 0.00031 -0.00065 0.00163 0.00099 2.62894 R25 2.04761 0.00003 -0.00011 0.00024 0.00013 2.04774 R26 2.63195 0.00008 -0.00052 0.00090 0.00038 2.63233 R27 2.04773 0.00001 -0.00011 0.00018 0.00007 2.04779 R28 2.62754 0.00018 -0.00065 0.00140 0.00075 2.62829 R29 2.04795 0.00003 -0.00011 0.00024 0.00013 2.04808 R30 2.04689 -0.00008 -0.00000 -0.00036 -0.00037 2.04652 R31 1.82992 -0.00043 -0.00124 0.00117 -0.00007 1.82985 A1 1.97489 -0.00023 0.00010 -0.00177 -0.00167 1.97322 A2 1.90835 -0.00030 0.00064 -0.00512 -0.00449 1.90386 A3 1.87011 0.00028 0.00061 0.00367 0.00429 1.87440 A4 1.90039 0.00000 -0.00137 -0.00098 -0.00237 1.89802 A5 1.89862 0.00016 -0.00054 0.00482 0.00430 1.90292 A6 1.91067 0.00009 0.00058 -0.00048 0.00010 1.91077 A7 1.98629 -0.00017 0.00174 -0.00162 0.00013 1.98642 A8 1.81941 0.00031 0.00064 0.00048 0.00110 1.82050 A9 1.88363 -0.00013 -0.00024 -0.00207 -0.00229 1.88134 A10 1.95470 -0.00014 -0.00126 0.00039 -0.00086 1.95384 A11 1.90926 0.00006 -0.00111 0.00150 0.00042 1.90968 A12 1.90694 0.00009 0.00026 0.00126 0.00153 1.90847 A13 2.10263 -0.00034 -0.00071 -0.00147 -0.00217 2.10046 A14 2.10674 0.00018 0.00111 0.00030 0.00142 2.10815 A15 2.07379 0.00016 -0.00049 0.00126 0.00078 2.07456 A16 2.10733 -0.00009 0.00036 -0.00084 -0.00048 2.10685 A17 2.08662 0.00009 -0.00031 0.00106 0.00075 2.08738 A18 2.08923 0.00000 -0.00006 -0.00022 -0.00027 2.08896 A19 2.09537 -0.00007 -0.00011 -0.00002 -0.00013 2.09524 A20 2.09070 0.00007 0.00010 0.00006 0.00017 2.09087 A21 2.09711 0.00001 0.00000 -0.00005 -0.00004 2.09707 A22 2.08813 0.00003 -0.00006 0.00018 0.00012 2.08825 A23 2.09803 -0.00005 0.00003 -0.00027 -0.00024 2.09779 A24 2.09702 0.00001 0.00003 0.00008 0.00011 2.09713 A25 2.09768 0.00006 0.00009 0.00008 0.00018 2.09785 A26 2.09480 -0.00001 -0.00001 0.00002 0.00001 2.09481 A27 2.09071 -0.00005 -0.00008 -0.00010 -0.00019 2.09052 A28 2.10407 -0.00009 0.00020 -0.00069 -0.00049 2.10358 A29 2.08824 -0.00007 0.00043 -0.00099 -0.00056 2.08768 A30 2.09082 0.00015 -0.00064 0.00164 0.00100 2.09182 A31 1.90040 0.00004 -0.00025 0.00004 -0.00021 1.90019 A32 2.10281 0.00003 0.00042 -0.00056 -0.00013 2.10268 A33 2.10652 -0.00025 -0.00019 -0.00050 -0.00068 2.10584 A34 2.07385 0.00023 -0.00025 0.00106 0.00081 2.07466 A35 2.10763 -0.00016 0.00014 -0.00077 -0.00063 2.10700 A36 2.08637 0.00016 -0.00001 0.00089 0.00088 2.08725 A37 2.08919 -0.00000 -0.00013 -0.00012 -0.00025 2.08893 A38 2.09500 0.00006 -0.00006 0.00042 0.00036 2.09536 A39 2.09100 -0.00005 0.00004 -0.00032 -0.00028 2.09072 A40 2.09717 -0.00002 0.00002 -0.00011 -0.00009 2.09708 A41 2.08775 -0.00003 0.00001 -0.00018 -0.00017 2.08759 A42 2.09825 -0.00002 0.00002 -0.00021 -0.00019 2.09806 A43 2.09716 0.00005 -0.00003 0.00039 0.00036 2.09752 A44 2.09789 0.00001 0.00001 0.00009 0.00009 2.09798 A45 2.09468 0.00002 0.00001 0.00011 0.00012 2.09479 A46 2.09062 -0.00003 -0.00001 -0.00020 -0.00021 2.09041 A47 2.10421 -0.00011 0.00015 -0.00062 -0.00047 2.10374 A48 2.08767 -0.00016 0.00024 -0.00138 -0.00114 2.08653 A49 2.09116 0.00027 -0.00039 0.00200 0.00161 2.09277 A50 1.85768 -0.00087 -0.00161 -0.00092 -0.00254 1.85514 D1 -1.12275 -0.00011 0.00888 -0.00574 0.00315 -1.11960 D2 3.02589 -0.00005 0.00899 -0.00561 0.00339 3.02929 D3 0.99973 -0.00025 0.00848 -0.00636 0.00213 1.00186 D4 3.03909 0.00025 0.01011 0.00038 0.01048 3.04957 D5 0.90455 0.00031 0.01022 0.00050 0.01072 0.91527 D6 -1.12161 0.00011 0.00972 -0.00025 0.00946 -1.11215 D7 0.96985 0.00014 0.00873 0.00165 0.01038 0.98023 D8 -1.16469 0.00019 0.00885 0.00177 0.01062 -1.15407 D9 3.09234 0.00000 0.00834 0.00102 0.00936 3.10169 D10 1.80810 0.00026 0.00507 0.00173 0.00680 1.81490 D11 -1.32947 0.00029 0.00489 0.00301 0.00790 -1.32158 D12 -2.34926 -0.00027 0.00498 -0.00669 -0.00170 -2.35097 D13 0.79635 -0.00023 0.00479 -0.00541 -0.00061 0.79574 D14 -0.26811 -0.00006 0.00458 -0.00503 -0.00046 -0.26856 D15 2.87750 -0.00003 0.00439 -0.00375 0.00064 2.87814 D16 -0.74351 -0.00009 0.00733 0.00990 0.01724 -0.72627 D17 -2.90926 0.00038 0.00768 0.01607 0.02374 -2.88552 D18 1.30030 0.00013 0.00878 0.01109 0.01987 1.32017 D19 1.87083 -0.00011 0.00549 0.00489 0.01036 1.88118 D20 -1.26229 -0.00023 0.00588 -0.00756 -0.00168 -1.26397 D21 -2.35424 0.00008 0.00657 0.00467 0.01125 -2.34299 D22 0.79583 -0.00004 0.00697 -0.00778 -0.00079 0.79504 D23 -0.23737 0.00014 0.00537 0.00755 0.01291 -0.22446 D24 2.91270 0.00002 0.00576 -0.00490 0.00087 2.91356 D25 -2.98481 -0.00004 -0.00326 0.01066 0.00740 -2.97740 D26 1.14320 0.00005 -0.00507 0.01210 0.00702 1.15022 D27 -0.97500 0.00001 -0.00308 0.00908 0.00600 -0.96900 D28 -3.12766 -0.00005 0.00083 -0.00875 -0.00799 -3.13564 D29 0.01368 -0.00008 -0.00004 -0.00889 -0.00899 0.00469 D30 0.00562 0.00007 0.00036 0.00346 0.00383 0.00945 D31 -3.13623 0.00004 -0.00052 0.00332 0.00282 -3.13341 D32 3.12853 0.00009 -0.00010 0.00931 0.00915 3.13768 D33 -0.02403 0.00000 -0.00053 0.00557 0.00500 -0.01903 D34 -0.00472 -0.00002 0.00022 -0.00293 -0.00270 -0.00743 D35 3.12590 -0.00011 -0.00021 -0.00666 -0.00686 3.11905 D36 -0.00227 -0.00007 -0.00081 -0.00134 -0.00216 -0.00443 D37 -3.14117 -0.00001 -0.00025 -0.00033 -0.00058 3.14143 D38 3.13958 -0.00003 0.00007 -0.00120 -0.00116 3.13843 D39 0.00068 0.00003 0.00063 -0.00019 0.00042 0.00111 D40 -0.00206 0.00002 0.00067 -0.00135 -0.00068 -0.00274 D41 -3.13932 0.00004 0.00074 -0.00031 0.00043 -3.13889 D42 3.13683 -0.00004 0.00011 -0.00236 -0.00227 3.13457 D43 -0.00043 -0.00001 0.00018 -0.00132 -0.00115 -0.00158 D44 0.00294 0.00003 -0.00009 0.00188 0.00180 0.00474 D45 -3.13658 0.00002 -0.00014 0.00166 0.00152 -3.13506 D46 3.14021 0.00001 -0.00016 0.00084 0.00068 3.14089 D47 0.00069 -0.00001 -0.00021 0.00062 0.00040 0.00109 D48 0.00048 -0.00003 -0.00036 0.00028 -0.00009 0.00040 D49 -3.13013 0.00006 0.00007 0.00404 0.00408 -3.12604 D50 3.14001 -0.00002 -0.00031 0.00049 0.00019 3.14020 D51 0.00940 0.00007 0.00012 0.00425 0.00436 0.01376 D52 -3.12845 0.00007 -0.00005 0.00231 0.00226 -3.12619 D53 0.01354 0.00008 -0.00031 0.00419 0.00387 0.01741 D54 0.00920 0.00003 0.00013 0.00105 0.00118 0.01038 D55 -3.13200 0.00005 -0.00014 0.00293 0.00279 -3.12921 D56 3.13192 -0.00006 0.00026 -0.00247 -0.00221 3.12970 D57 -0.02808 -0.00004 0.00044 -0.00267 -0.00222 -0.03030 D58 -0.00572 -0.00003 0.00008 -0.00121 -0.00113 -0.00686 D59 3.11747 -0.00001 0.00026 -0.00140 -0.00114 3.11632 D60 -0.00558 -0.00003 -0.00027 -0.00048 -0.00076 -0.00634 D61 -3.14051 -0.00001 -0.00006 -0.00012 -0.00018 -3.14069 D62 3.13562 -0.00004 -0.00000 -0.00236 -0.00237 3.13325 D63 0.00069 -0.00002 0.00021 -0.00200 -0.00179 -0.00111 D64 -0.00164 0.00002 0.00021 0.00007 0.00028 -0.00137 D65 -3.13610 0.00001 0.00017 -0.00023 -0.00005 -3.13616 D66 3.13326 -0.00001 -0.00000 -0.00030 -0.00030 3.13296 D67 -0.00120 -0.00001 -0.00004 -0.00059 -0.00063 -0.00183 D68 0.00509 -0.00001 -0.00000 -0.00023 -0.00023 0.00486 D69 -3.13292 -0.00000 -0.00021 0.00062 0.00041 -3.13251 D70 3.13955 -0.00001 0.00003 0.00006 0.00009 3.13965 D71 0.00154 0.00000 -0.00017 0.00091 0.00074 0.00228 D72 -0.00137 0.00001 -0.00014 0.00081 0.00067 -0.00070 D73 -3.12452 -0.00000 -0.00033 0.00104 0.00071 -3.12382 D74 3.13665 0.00001 0.00006 -0.00004 0.00003 3.13667 D75 0.01349 -0.00001 -0.00013 0.00019 0.00006 0.01356 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.048026 0.001800 NO RMS Displacement 0.010997 0.001200 NO Predicted change in Energy=-2.443007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128475 0.079096 -0.074272 2 6 0 0.179286 -0.121978 1.456942 3 6 0 1.582283 -0.158678 2.022015 4 6 0 2.067822 0.911863 2.773102 5 6 0 3.359986 0.889178 3.290702 6 6 0 4.181240 -0.211093 3.065961 7 6 0 3.702079 -1.288642 2.324221 8 6 0 2.411810 -1.262653 1.806214 9 1 0 2.039837 -2.109791 1.242469 10 1 0 4.334494 -2.151422 2.150598 11 1 0 5.186487 -0.232330 3.469825 12 1 0 3.722040 1.728933 3.871987 13 1 0 1.431611 1.771222 2.954338 14 8 0 -0.521664 -1.359757 1.676597 15 1 0 -0.659413 -1.476484 2.624448 16 1 0 -0.378812 0.698391 1.920956 17 6 0 0.681312 1.415273 -0.514571 18 6 0 1.946416 1.500701 -1.094484 19 6 0 2.468130 2.730905 -1.485192 20 6 0 1.723386 3.892186 -1.305899 21 6 0 0.454801 3.815100 -0.735718 22 6 0 -0.062090 2.585196 -0.342566 23 1 0 -1.055476 2.528758 0.085021 24 1 0 -0.134596 4.714537 -0.600680 25 1 0 2.124970 4.850448 -1.613720 26 1 0 3.452684 2.779704 -1.935193 27 1 0 2.528815 0.598495 -1.244122 28 8 0 -1.226366 -0.024611 -0.514139 29 1 0 -1.614749 -0.764812 -0.025370 30 1 0 0.723464 -0.721975 -0.530184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545195 0.000000 3 C 2.562130 1.512962 0.000000 4 C 3.544306 2.523424 1.394969 0.000000 5 C 4.735182 3.808144 2.422354 1.392161 0.000000 6 C 5.135190 4.314223 2.801277 2.411085 1.391245 7 C 4.515985 3.810951 2.421092 2.777501 2.407076 8 C 3.248097 2.531263 1.397658 2.404520 2.780849 9 H 3.190350 2.731126 2.150323 3.387331 3.864178 10 H 5.255078 4.676062 3.400328 3.861221 3.390392 11 H 6.183938 5.397771 3.884825 3.394212 2.150808 12 H 5.586468 4.670055 3.400593 2.147461 1.083588 13 H 3.705932 2.719323 2.148590 1.084486 2.147038 14 O 2.357651 1.439332 2.447140 3.614971 4.767625 15 H 3.213049 1.975139 2.669220 3.628237 4.711243 16 H 2.149837 1.095348 2.142585 2.599565 3.986378 17 C 1.511576 2.549908 3.118227 3.603419 4.683180 18 C 2.523233 3.502229 3.549464 3.914038 4.647795 19 C 3.807463 4.694028 4.629786 4.647820 5.195819 20 C 4.312807 5.111853 5.244465 5.063518 5.729333 21 C 3.808114 4.514892 4.966611 4.831402 5.763088 22 C 2.527615 3.259644 3.977945 4.128433 5.271406 23 H 2.725428 3.230047 4.234622 4.426637 5.697448 24 H 4.672647 5.265378 5.794344 5.540161 6.479840 25 H 5.396452 6.159518 6.213245 5.895755 6.424195 26 H 4.669762 5.535473 5.271810 5.251163 5.558117 27 H 2.720286 3.651727 3.483803 4.055712 4.619520 28 O 1.428227 2.422911 3.786628 4.747063 6.028801 29 H 1.937370 2.414342 3.844502 4.919757 6.203225 30 H 1.097078 2.145878 2.751107 3.922808 4.913882 6 7 8 9 10 6 C 0.000000 7 C 1.393157 0.000000 8 C 2.413219 1.390612 0.000000 9 H 3.393492 2.146514 1.083428 0.000000 10 H 2.150873 1.083736 2.145979 2.468174 0.000000 11 H 1.083549 2.152131 3.395291 4.288051 2.479752 12 H 2.150405 3.391421 3.864415 4.947724 4.288991 13 H 3.391532 3.861974 3.388713 4.285171 4.945692 14 O 5.036573 4.273696 2.937941 2.704127 4.943043 15 H 5.022755 4.375846 3.185536 3.097885 5.061539 16 H 4.788765 4.556818 3.412686 3.767770 5.512660 17 C 5.264482 4.949236 3.943596 4.166396 5.759356 18 C 5.023343 4.748719 4.033208 4.301829 5.437966 19 C 5.683581 5.673714 5.175426 5.572783 6.367056 20 C 6.480054 6.628271 6.060655 6.528250 7.435755 21 C 6.674529 6.779103 6.006237 6.444369 7.679989 22 C 6.119080 6.023898 5.054046 5.382688 6.926859 23 H 6.619364 6.497760 5.418429 5.695329 7.431182 24 H 7.505500 7.701512 6.928500 7.395729 8.641973 25 H 7.193529 7.462110 7.010579 7.523961 8.250956 26 H 5.872580 5.895443 5.605550 6.000069 6.464308 27 H 4.686443 4.203678 3.575207 3.709049 4.727223 28 O 6.487996 5.826116 4.489221 4.254612 6.522830 29 H 6.592149 5.836406 4.451485 4.095409 6.484675 30 H 5.014925 4.164239 2.932848 2.607905 4.719052 11 12 13 14 15 11 H 0.000000 12 H 2.480503 0.000000 13 H 4.287079 2.467779 0.000000 14 O 6.088492 5.689355 3.905244 0.000000 15 H 6.036317 5.570294 3.876699 0.964895 0.000000 16 H 5.851306 4.656771 2.344456 2.077520 2.302981 17 C 6.235913 5.346615 3.566928 3.734857 4.473616 18 C 5.859554 5.279276 4.090374 4.685353 5.429957 19 C 6.381413 5.592460 4.658840 5.972377 6.661291 20 C 7.198072 5.956910 4.767938 6.443480 7.067388 21 C 7.513797 6.021452 4.329909 5.792400 6.366558 22 C 7.072506 5.728462 3.709888 4.455433 5.065295 23 H 7.618570 6.148616 3.872007 4.235400 4.758941 24 H 8.327931 6.617568 4.873834 6.498681 7.000402 25 H 7.813447 6.510565 5.552435 7.509827 8.108324 26 H 6.425935 5.907623 5.386027 6.780531 7.470931 27 H 5.474923 5.373662 4.495132 4.655187 5.425511 28 O 7.552469 6.841033 4.724424 2.660553 3.504298 29 H 7.665294 7.063248 4.958874 2.108432 2.905285 30 H 6.013185 5.863234 4.342740 2.612851 3.526093 16 17 18 19 20 16 H 0.000000 17 C 2.751285 0.000000 18 C 3.891435 1.394305 0.000000 19 C 4.882421 2.421923 1.392207 0.000000 20 C 5.003214 2.801289 2.411149 1.391173 0.000000 21 C 4.179319 2.420616 2.776701 2.406384 1.392967 22 C 2.963761 1.396765 2.403249 2.780079 2.413329 23 H 2.679323 2.148439 3.385187 3.862931 3.393475 24 H 4.748443 3.399744 3.860466 3.389888 2.150743 25 H 6.000203 3.884933 3.394450 2.150986 1.083646 26 H 5.820834 3.400050 2.147436 1.083618 2.150371 27 H 4.299068 2.147706 1.084231 2.146852 3.391303 28 O 2.677829 2.390083 3.567902 4.710107 4.966812 29 H 2.730694 3.203745 4.354016 5.569652 5.871161 30 H 3.039825 2.137720 2.598911 3.984756 4.784565 21 22 23 24 25 21 C 0.000000 22 C 1.390831 0.000000 23 H 2.146911 1.082974 0.000000 24 H 1.083795 2.146153 2.468975 0.000000 25 H 2.152277 3.395649 4.288497 2.479992 0.000000 26 H 3.390883 3.863668 4.946488 4.288716 2.480756 27 H 3.860901 3.387119 4.282485 4.944652 4.287050 28 O 4.197476 2.862878 2.628286 4.864049 6.017203 29 H 5.075749 3.705930 3.342540 5.704832 6.931053 30 H 4.549667 3.404361 3.756376 5.504261 5.847236 26 27 28 29 30 26 H 0.000000 27 H 2.467547 0.000000 28 O 5.637116 3.875890 0.000000 29 H 6.472240 4.529138 0.968315 0.000000 30 H 4.656656 2.347902 2.070847 2.392469 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 0.606172 1.469071 -0.506280 2 6 0 -0.581305 1.464469 0.482408 3 6 0 -1.518785 0.290182 0.305683 4 6 0 -1.541131 -0.741342 1.244510 5 6 0 -2.395645 -1.828871 1.085768 6 6 0 -3.243715 -1.893576 -0.015211 7 6 0 -3.234541 -0.863935 -0.953635 8 6 0 -2.378390 0.220210 -0.794149 9 1 0 -2.386158 1.024819 -1.519656 10 1 0 -3.896960 -0.905168 -1.810364 11 1 0 -3.911556 -2.737699 -0.139800 12 1 0 -2.400702 -2.621987 1.824080 13 1 0 -0.884605 -0.695425 2.106470 14 8 0 -1.243227 2.721100 0.249141 15 1 0 -1.909534 2.854772 0.934116 16 1 0 -0.171202 1.453371 1.498026 17 6 0 1.535972 0.291903 -0.320248 18 6 0 1.506450 -0.780221 -1.211183 19 6 0 2.347718 -1.875318 -1.034346 20 6 0 3.236127 -1.905809 0.035777 21 6 0 3.278825 -0.834932 0.925582 22 6 0 2.434261 0.255869 0.748738 23 1 0 2.483023 1.093175 1.433846 24 1 0 3.974272 -0.847898 1.756724 25 1 0 3.895612 -2.754667 0.172929 26 1 0 2.312747 -2.699979 -1.736443 27 1 0 0.821843 -0.759201 -2.051675 28 8 0 1.352100 2.674860 -0.334535 29 1 0 0.701406 3.383577 -0.225212 30 1 0 0.188740 1.438421 -1.520376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7351377 0.4259040 0.3174738 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 1049.5901329162 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= 1.52D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000233 0.000724 0.000280 Ang= -0.09 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= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2215 65. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2231 1196. Error on total polarization charges = 0.01522 SCF Done: E(RB3LYP) = -692.577500967 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 -0.000497683 0.000113920 -0.000204529 2 6 0.000277637 -0.000069907 -0.000040961 3 6 -0.000151155 -0.000047842 0.000392122 4 6 0.000139492 -0.000043721 -0.000018661 5 6 0.000091398 -0.000031326 -0.000154282 6 6 -0.000166286 0.000020700 -0.000033788 7 6 -0.000118755 0.000150263 -0.000056660 8 6 0.000108818 0.000060545 0.000073132 9 1 0.000018386 0.000048606 0.000016116 10 1 -0.000010469 0.000011008 -0.000001185 11 1 -0.000031645 -0.000006942 0.000027372 12 1 0.000024752 -0.000026323 0.000007120 13 1 0.000015654 -0.000064244 -0.000024304 14 8 -0.000097267 0.000070905 0.000316671 15 1 0.000050225 0.000063830 -0.000370880 16 1 0.000095737 -0.000101687 -0.000093943 17 6 0.000211131 -0.000063591 0.000087935 18 6 -0.000021881 0.000050325 0.000017734 19 6 -0.000079191 0.000043796 0.000047677 20 6 -0.000041812 -0.000118493 0.000064837 21 6 0.000097956 -0.000184417 -0.000026415 22 6 0.000094175 0.000102708 -0.000075448 23 1 -0.000001523 -0.000052512 0.000006303 24 1 0.000000956 -0.000009926 0.000004431 25 1 -0.000004249 -0.000033352 -0.000005721 26 1 -0.000011329 0.000015683 -0.000002034 27 1 -0.000021439 0.000044993 0.000020075 28 8 -0.000252482 -0.000185674 0.000068723 29 1 0.000231583 0.000098411 -0.000090751 30 1 0.000049264 0.000144264 0.000049317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497683 RMS 0.000123625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380080 RMS 0.000082515 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.61D-05 DEPred=-2.44D-05 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 2.0182D+00 1.6737D-01 Trust test= 6.57D-01 RLast= 5.58D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00299 0.00314 0.00368 0.00674 Eigenvalues --- 0.01160 0.01305 0.01737 0.01751 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01776 Eigenvalues --- 0.01780 0.01809 0.01862 0.04737 0.05223 Eigenvalues --- 0.05444 0.05743 0.07595 0.07808 0.15079 Eigenvalues --- 0.15870 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16020 0.16082 Eigenvalues --- 0.16789 0.17517 0.19174 0.20087 0.21968 Eigenvalues --- 0.21998 0.22008 0.22027 0.22916 0.23222 Eigenvalues --- 0.23584 0.24228 0.26318 0.28670 0.29786 Eigenvalues --- 0.32177 0.33403 0.33972 0.34789 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34829 0.34890 0.34918 0.36738 Eigenvalues --- 0.38230 0.38258 0.38512 0.39202 0.40345 Eigenvalues --- 0.41546 0.41773 0.41777 0.41790 0.41800 Eigenvalues --- 0.41813 0.42011 0.42883 0.49851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.14526885D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84453 0.26060 -0.02899 -0.04849 -0.02766 Iteration 1 RMS(Cart)= 0.01871261 RMS(Int)= 0.00008576 Iteration 2 RMS(Cart)= 0.00014780 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91999 0.00004 0.00138 -0.00021 0.00117 2.92116 R2 2.85646 -0.00014 0.00044 -0.00091 -0.00046 2.85600 R3 2.69896 0.00003 0.00005 -0.00082 -0.00078 2.69818 R4 2.07318 -0.00010 0.00029 -0.00041 -0.00012 2.07306 R5 2.85908 0.00001 0.00051 -0.00050 0.00001 2.85910 R6 2.71994 -0.00010 -0.00111 0.00033 -0.00078 2.71916 R7 2.06991 -0.00017 0.00018 -0.00047 -0.00029 2.06962 R8 2.63611 -0.00005 -0.00046 0.00033 -0.00013 2.63598 R9 2.64119 -0.00014 0.00012 -0.00032 -0.00019 2.64100 R10 2.63080 -0.00007 -0.00005 0.00004 -0.00001 2.63079 R11 2.04938 -0.00006 -0.00003 -0.00014 -0.00017 2.04921 R12 2.62907 -0.00021 -0.00009 -0.00027 -0.00036 2.62871 R13 2.04768 -0.00001 -0.00003 0.00004 0.00001 2.04769 R14 2.63268 -0.00015 -0.00002 -0.00020 -0.00022 2.63246 R15 2.04761 -0.00002 0.00000 -0.00004 -0.00003 2.04758 R16 2.62788 -0.00021 -0.00003 -0.00034 -0.00037 2.62750 R17 2.04796 -0.00001 0.00001 -0.00002 -0.00001 2.04795 R18 2.04738 -0.00005 -0.00007 -0.00015 -0.00022 2.04716 R19 1.82339 -0.00038 0.00021 -0.00088 -0.00066 1.82272 R20 2.63485 -0.00009 0.00005 -0.00011 -0.00005 2.63480 R21 2.63950 -0.00016 -0.00015 -0.00016 -0.00031 2.63919 R22 2.63089 -0.00010 -0.00010 -0.00008 -0.00018 2.63071 R23 2.04890 -0.00005 -0.00006 -0.00010 -0.00016 2.04874 R24 2.62894 -0.00017 -0.00005 -0.00014 -0.00019 2.62875 R25 2.04774 -0.00001 -0.00002 0.00001 -0.00000 2.04774 R26 2.63233 -0.00014 -0.00009 -0.00019 -0.00029 2.63204 R27 2.04779 -0.00003 0.00000 -0.00006 -0.00006 2.04774 R28 2.62829 -0.00019 0.00005 -0.00030 -0.00026 2.62803 R29 2.04808 -0.00001 -0.00001 0.00002 0.00001 2.04808 R30 2.04652 0.00001 -0.00000 -0.00002 -0.00003 2.04650 R31 1.82985 -0.00021 0.00031 -0.00082 -0.00050 1.82935 A1 1.97322 -0.00032 0.00012 -0.00178 -0.00166 1.97156 A2 1.90386 0.00005 0.00112 -0.00085 0.00028 1.90414 A3 1.87440 0.00007 -0.00188 0.00105 -0.00083 1.87356 A4 1.89802 0.00028 0.00071 0.00115 0.00186 1.89989 A5 1.90292 -0.00003 -0.00034 -0.00038 -0.00073 1.90219 A6 1.91077 -0.00005 0.00025 0.00087 0.00112 1.91190 A7 1.98642 0.00007 -0.00113 0.00068 -0.00046 1.98596 A8 1.82050 -0.00005 -0.00031 0.00060 0.00030 1.82080 A9 1.88134 -0.00006 -0.00000 -0.00123 -0.00124 1.88010 A10 1.95384 0.00007 0.00062 0.00046 0.00108 1.95492 A11 1.90968 -0.00004 0.00058 -0.00093 -0.00036 1.90932 A12 1.90847 -0.00001 0.00024 0.00043 0.00067 1.90914 A13 2.10046 0.00013 0.00127 -0.00035 0.00089 2.10136 A14 2.10815 -0.00007 -0.00138 0.00056 -0.00085 2.10731 A15 2.07456 -0.00006 0.00017 -0.00020 -0.00004 2.07452 A16 2.10685 0.00003 -0.00020 0.00019 -0.00000 2.10684 A17 2.08738 -0.00004 0.00012 -0.00023 -0.00012 2.08726 A18 2.08896 0.00002 0.00008 0.00004 0.00012 2.08908 A19 2.09524 -0.00004 0.00020 -0.00027 -0.00007 2.09516 A20 2.09087 0.00005 -0.00017 0.00040 0.00023 2.09110 A21 2.09707 -0.00002 -0.00002 -0.00014 -0.00016 2.09691 A22 2.08825 0.00002 -0.00001 0.00007 0.00006 2.08831 A23 2.09779 -0.00002 0.00004 -0.00014 -0.00010 2.09769 A24 2.09713 0.00000 -0.00003 0.00007 0.00004 2.09717 A25 2.09785 0.00003 -0.00017 0.00022 0.00005 2.09791 A26 2.09481 -0.00001 -0.00004 -0.00001 -0.00005 2.09476 A27 2.09052 -0.00002 0.00021 -0.00021 -0.00000 2.09052 A28 2.10358 0.00002 0.00002 -0.00000 0.00002 2.10360 A29 2.08768 -0.00002 -0.00060 0.00007 -0.00053 2.08715 A30 2.09182 -0.00001 0.00059 -0.00007 0.00052 2.09234 A31 1.90019 -0.00002 0.00034 -0.00010 0.00024 1.90043 A32 2.10268 0.00005 0.00057 -0.00006 0.00050 2.10318 A33 2.10584 -0.00007 -0.00055 -0.00013 -0.00069 2.10515 A34 2.07466 0.00001 -0.00000 0.00018 0.00017 2.07483 A35 2.10700 -0.00001 -0.00003 -0.00012 -0.00015 2.10685 A36 2.08725 0.00001 -0.00001 0.00017 0.00016 2.08741 A37 2.08893 0.00001 0.00004 -0.00005 -0.00001 2.08892 A38 2.09536 -0.00003 0.00003 -0.00004 -0.00001 2.09535 A39 2.09072 0.00003 0.00001 0.00008 0.00009 2.09081 A40 2.09708 -0.00001 -0.00004 -0.00004 -0.00008 2.09700 A41 2.08759 0.00002 0.00001 0.00001 0.00002 2.08761 A42 2.09806 -0.00002 0.00002 -0.00012 -0.00010 2.09795 A43 2.09752 0.00000 -0.00003 0.00011 0.00008 2.09760 A44 2.09798 0.00003 -0.00003 0.00013 0.00010 2.09808 A45 2.09479 -0.00001 -0.00004 0.00004 0.00000 2.09479 A46 2.09041 -0.00002 0.00007 -0.00017 -0.00010 2.09030 A47 2.10374 -0.00002 0.00002 -0.00017 -0.00014 2.10360 A48 2.08653 -0.00005 -0.00030 -0.00035 -0.00065 2.08588 A49 2.09277 0.00006 0.00027 0.00053 0.00080 2.09357 A50 1.85514 -0.00026 0.00136 -0.00291 -0.00155 1.85360 D1 -1.11960 0.00015 -0.00065 0.00068 0.00003 -1.11957 D2 3.02929 0.00006 -0.00055 -0.00070 -0.00125 3.02803 D3 1.00186 0.00011 -0.00067 -0.00094 -0.00160 1.00026 D4 3.04957 -0.00003 -0.00243 0.00099 -0.00144 3.04813 D5 0.91527 -0.00013 -0.00233 -0.00038 -0.00272 0.91255 D6 -1.11215 -0.00007 -0.00245 -0.00062 -0.00307 -1.11522 D7 0.98023 -0.00003 -0.00229 -0.00017 -0.00246 0.97777 D8 -1.15407 -0.00013 -0.00219 -0.00155 -0.00374 -1.15781 D9 3.10169 -0.00007 -0.00231 -0.00179 -0.00409 3.09760 D10 1.81490 -0.00010 -0.01724 -0.00032 -0.01756 1.79734 D11 -1.32158 -0.00008 -0.01594 0.00142 -0.01452 -1.33610 D12 -2.35097 -0.00005 -0.01523 -0.00175 -0.01699 -2.36795 D13 0.79574 -0.00002 -0.01393 -0.00002 -0.01395 0.78179 D14 -0.26856 0.00003 -0.01472 -0.00025 -0.01496 -0.28353 D15 2.87814 0.00006 -0.01341 0.00149 -0.01192 2.86622 D16 -0.72627 -0.00013 -0.00484 -0.00048 -0.00532 -0.73159 D17 -2.88552 0.00005 -0.00617 0.00152 -0.00464 -2.89016 D18 1.32017 -0.00004 -0.00631 0.00080 -0.00552 1.31465 D19 1.88118 -0.00010 -0.01751 -0.00201 -0.01951 1.86168 D20 -1.26397 -0.00001 -0.01240 0.00022 -0.01218 -1.27616 D21 -2.34299 -0.00007 -0.01823 -0.00043 -0.01866 -2.36165 D22 0.79504 0.00003 -0.01313 0.00180 -0.01134 0.78370 D23 -0.22446 -0.00005 -0.01714 -0.00022 -0.01735 -0.24181 D24 2.91356 0.00005 -0.01204 0.00201 -0.01003 2.90354 D25 -2.97740 0.00007 0.00153 0.00220 0.00373 -2.97368 D26 1.15022 -0.00003 0.00275 0.00072 0.00347 1.15369 D27 -0.96900 -0.00003 0.00147 0.00128 0.00275 -0.96625 D28 -3.13564 0.00010 0.00415 0.00266 0.00685 -3.12880 D29 0.00469 0.00007 0.00521 0.00052 0.00575 0.01044 D30 0.00945 0.00000 -0.00081 0.00048 -0.00034 0.00911 D31 -3.13341 -0.00003 0.00024 -0.00167 -0.00143 -3.13484 D32 3.13768 -0.00008 -0.00454 -0.00140 -0.00591 3.13177 D33 -0.01903 -0.00006 -0.00379 -0.00170 -0.00547 -0.02450 D34 -0.00743 0.00001 0.00051 0.00080 0.00131 -0.00612 D35 3.11905 0.00004 0.00126 0.00050 0.00175 3.12079 D36 -0.00443 -0.00002 0.00067 -0.00196 -0.00128 -0.00571 D37 3.14143 0.00000 0.00025 0.00008 0.00033 -3.14142 D38 3.13843 0.00000 -0.00039 0.00019 -0.00019 3.13824 D39 0.00111 0.00003 -0.00081 0.00223 0.00143 0.00253 D40 -0.00274 0.00004 -0.00021 0.00215 0.00194 -0.00080 D41 -3.13889 0.00003 -0.00031 0.00200 0.00168 -3.13721 D42 3.13457 0.00001 0.00021 0.00010 0.00032 3.13488 D43 -0.00158 0.00000 0.00011 -0.00005 0.00006 -0.00152 D44 0.00474 -0.00002 -0.00009 -0.00088 -0.00098 0.00376 D45 -3.13506 -0.00002 0.00010 -0.00114 -0.00104 -3.13610 D46 3.14089 -0.00002 0.00001 -0.00073 -0.00072 3.14017 D47 0.00109 -0.00001 0.00021 -0.00099 -0.00078 0.00031 D48 0.00040 -0.00000 -0.00006 -0.00059 -0.00066 -0.00026 D49 -3.12604 -0.00002 -0.00080 -0.00030 -0.00109 -3.12713 D50 3.14020 -0.00000 -0.00026 -0.00034 -0.00060 3.13960 D51 0.01376 -0.00003 -0.00100 -0.00004 -0.00103 0.01273 D52 -3.12619 0.00003 0.00086 0.00204 0.00291 -3.12328 D53 0.01741 0.00001 0.00095 0.00135 0.00230 0.01971 D54 0.01038 0.00000 -0.00041 0.00033 -0.00008 0.01030 D55 -3.12921 -0.00001 -0.00033 -0.00036 -0.00069 -3.12990 D56 3.12970 -0.00002 -0.00086 -0.00182 -0.00268 3.12702 D57 -0.03030 -0.00002 -0.00099 -0.00135 -0.00234 -0.03264 D58 -0.00686 -0.00000 0.00043 -0.00011 0.00031 -0.00654 D59 3.11632 0.00000 0.00030 0.00036 0.00065 3.11698 D60 -0.00634 -0.00000 0.00025 -0.00041 -0.00016 -0.00650 D61 -3.14069 -0.00000 0.00021 -0.00025 -0.00004 -3.14074 D62 3.13325 0.00001 0.00017 0.00028 0.00045 3.13370 D63 -0.00111 0.00001 0.00012 0.00044 0.00057 -0.00054 D64 -0.00137 -0.00000 -0.00010 0.00028 0.00017 -0.00119 D65 -3.13616 0.00000 0.00014 0.00019 0.00033 -3.13583 D66 3.13296 -0.00000 -0.00006 0.00012 0.00006 3.13302 D67 -0.00183 0.00000 0.00018 0.00003 0.00021 -0.00162 D68 0.00486 0.00000 0.00012 -0.00006 0.00005 0.00491 D69 -3.13251 -0.00000 0.00008 -0.00028 -0.00020 -3.13271 D70 3.13965 -0.00000 -0.00012 0.00002 -0.00010 3.13955 D71 0.00228 -0.00001 -0.00016 -0.00020 -0.00036 0.00192 D72 -0.00070 -0.00000 -0.00028 -0.00002 -0.00030 -0.00100 D73 -3.12382 -0.00001 -0.00015 -0.00048 -0.00063 -3.12445 D74 3.13667 0.00000 -0.00025 0.00020 -0.00005 3.13663 D75 0.01356 -0.00000 -0.00011 -0.00026 -0.00037 0.01318 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.084764 0.001800 NO RMS Displacement 0.018729 0.001200 NO Predicted change in Energy=-5.304777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125921 0.078363 -0.074352 2 6 0 0.177132 -0.123812 1.457327 3 6 0 1.580540 -0.161096 2.021357 4 6 0 2.076020 0.918084 2.753217 5 6 0 3.371599 0.897077 3.262266 6 6 0 4.185622 -0.210670 3.049451 7 6 0 3.696817 -1.296367 2.326341 8 6 0 2.403724 -1.271641 1.815895 9 1 0 2.024204 -2.124263 1.265836 10 1 0 4.324079 -2.164576 2.161346 11 1 0 5.192962 -0.231205 3.448054 12 1 0 3.741530 1.743376 3.828923 13 1 0 1.445249 1.783229 2.925152 14 8 0 -0.525284 -1.360294 1.676887 15 1 0 -0.665665 -1.475673 2.624159 16 1 0 -0.379424 0.697695 1.920816 17 6 0 0.679350 1.415066 -0.511461 18 6 0 1.953015 1.504741 -1.071592 19 6 0 2.475695 2.736486 -1.455761 20 6 0 1.723450 3.894810 -1.289933 21 6 0 0.446566 3.813274 -0.739614 22 6 0 -0.071345 2.581995 -0.352640 23 1 0 -1.070750 2.521368 0.060053 24 1 0 -0.148536 4.710465 -0.615026 25 1 0 2.125826 4.854201 -1.593060 26 1 0 3.466971 2.788854 -1.890337 27 1 0 2.541571 0.604890 -1.210322 28 8 0 -1.228326 -0.026579 -0.514422 29 1 0 -1.613111 -0.770701 -0.029300 30 1 0 0.722859 -0.721334 -0.529974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545812 0.000000 3 C 2.562275 1.512969 0.000000 4 C 3.535981 2.524015 1.394900 0.000000 5 C 4.726282 3.808495 2.422287 1.392155 0.000000 6 C 5.130581 4.313976 2.801051 2.410863 1.391053 7 C 4.517135 3.810283 2.420844 2.777229 2.406849 8 C 3.253296 2.530572 1.397554 2.404341 2.780667 9 H 3.201740 2.729496 2.149809 3.386866 3.863898 10 H 5.258674 4.675204 3.400079 3.860941 3.390127 11 H 6.178842 5.397507 3.884581 3.393964 2.150559 12 H 5.574985 4.670737 3.400615 2.147597 1.083592 13 H 3.693809 2.720190 2.148383 1.084394 2.147029 14 O 2.358101 1.438917 2.447699 3.621639 4.774394 15 H 3.213036 1.974674 2.671503 3.641918 4.726164 16 H 2.149335 1.095194 2.142216 2.602051 3.988661 17 C 1.511331 2.548821 3.116343 3.585499 4.664497 18 C 2.523354 3.493046 3.532716 3.871494 4.600431 19 C 3.807276 4.685166 4.613852 4.602372 5.142553 20 C 4.312193 5.107627 5.237884 5.033117 5.694323 21 C 3.807224 4.516613 4.970360 4.820490 5.751093 22 C 2.526764 3.264830 3.986117 4.126273 5.268810 23 H 2.723667 3.241383 4.251078 4.441376 5.712001 24 H 4.671619 5.269814 5.802785 5.538580 6.478169 25 H 5.395807 6.154907 6.206009 5.863925 6.386311 26 H 4.669816 5.523904 5.249969 5.195875 5.489739 27 H 2.720850 3.638396 3.457464 4.003057 4.558329 28 O 1.427816 2.423337 3.786555 4.742210 6.022942 29 H 1.935761 2.415264 3.843985 4.919765 6.201873 30 H 1.097014 2.145743 2.749322 3.911275 4.900628 6 7 8 9 10 6 C 0.000000 7 C 1.393039 0.000000 8 C 2.412982 1.390416 0.000000 9 H 3.393354 2.146560 1.083312 0.000000 10 H 2.150732 1.083728 2.145794 2.468399 0.000000 11 H 1.083532 2.152036 3.395040 4.287981 2.479616 12 H 2.150137 3.391135 3.864238 4.947450 4.288620 13 H 3.391272 3.861612 3.388415 4.284509 4.945324 14 O 5.039662 4.272238 2.933645 2.693046 4.939422 15 H 5.031510 4.376312 3.180578 3.082387 5.058294 16 H 4.789425 4.555928 3.411042 3.764289 5.511206 17 C 5.255193 4.950767 3.950753 4.182615 5.765569 18 C 4.991009 4.736349 4.031008 4.317211 5.434862 19 C 5.648586 5.662097 5.174360 5.589081 6.365563 20 C 6.461232 6.627212 6.066396 6.546117 7.442496 21 C 6.673057 6.787684 6.018095 6.462594 7.693203 22 C 6.123314 6.034706 5.067448 5.399968 6.940448 23 H 6.635509 6.514665 5.435244 5.710914 7.448335 24 H 7.512049 7.714947 6.943270 7.414307 8.659025 25 H 7.172767 7.460510 7.015992 7.542054 8.257791 26 H 5.823669 5.875563 5.599489 6.015125 6.456566 27 H 4.638287 4.178200 3.563476 3.721196 4.713323 28 O 6.484282 5.825748 4.491364 4.260111 6.523801 29 H 6.589207 5.832728 4.448669 4.091402 6.480127 30 H 5.006375 4.163367 2.937898 2.624241 4.721751 11 12 13 14 15 11 H 0.000000 12 H 2.480059 0.000000 13 H 4.286809 2.468055 0.000000 14 O 6.091815 5.698221 3.914447 0.000000 15 H 6.045744 5.589016 3.894483 0.964543 0.000000 16 H 5.852077 4.660105 2.348725 2.077521 2.302207 17 C 6.225807 5.321998 3.540121 3.733983 4.471862 18 C 5.825631 5.222144 4.038484 4.680227 5.422078 19 C 6.343354 5.524174 4.600318 5.966822 6.652532 20 C 7.177050 5.907961 4.722618 6.440104 7.061875 21 C 7.511502 6.001067 4.306851 5.792217 6.365925 22 C 7.076179 5.720731 3.698920 4.457206 5.067467 23 H 7.634743 6.161793 3.883799 4.240164 4.766034 24 H 8.334286 6.609456 4.862276 6.499916 7.002003 25 H 7.789834 6.456441 5.505297 7.506057 8.102140 26 H 6.371674 5.820511 5.318607 6.773376 7.459595 27 H 5.424887 5.303776 4.437629 4.647959 5.414642 28 O 7.548247 6.833510 4.717423 2.659869 3.502450 29 H 7.661964 7.062482 4.960334 2.107621 2.904391 30 H 6.003895 5.846978 4.328115 2.614644 3.527830 16 17 18 19 20 16 H 0.000000 17 C 2.748016 0.000000 18 C 3.878930 1.394278 0.000000 19 C 4.869255 2.421717 1.392112 0.000000 20 C 4.995251 2.800946 2.410975 1.391073 0.000000 21 C 4.179352 2.420258 2.776495 2.406181 1.392815 22 C 2.968855 1.396600 2.403207 2.779957 2.413150 23 H 2.695581 2.147879 3.384864 3.862802 3.393576 24 H 4.752486 3.399379 3.860263 3.389692 2.150610 25 H 5.991673 3.884560 3.394212 2.150808 1.083616 26 H 5.804532 3.399916 2.147406 1.083617 2.150230 27 H 4.283089 2.147711 1.084148 2.146692 3.391052 28 O 2.678729 2.391145 3.574396 4.715975 4.969073 29 H 2.735164 3.203971 4.356749 5.572566 5.872719 30 H 3.038921 2.136923 2.600393 3.985729 4.784089 21 22 23 24 25 21 C 0.000000 22 C 1.390694 0.000000 23 H 2.147262 1.082959 0.000000 24 H 1.083798 2.145970 2.469484 0.000000 25 H 2.152165 3.395456 4.288705 2.479906 0.000000 26 H 3.390641 3.863546 4.946360 4.288461 2.480464 27 H 3.860615 3.387019 4.282010 4.944370 4.286722 28 O 4.195289 2.858223 2.616656 4.859594 6.019619 29 H 5.075396 3.704344 3.337643 5.703616 6.932858 30 H 4.547852 3.402086 3.752370 5.501909 5.846799 26 27 28 29 30 26 H 0.000000 27 H 2.467486 0.000000 28 O 5.644964 3.885248 0.000000 29 H 6.476197 4.533040 0.968050 0.000000 30 H 4.658558 2.351480 2.071244 2.389533 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 0.604510 1.471243 -0.508550 2 6 0 -0.579292 1.466830 0.485497 3 6 0 -1.517581 0.292719 0.311854 4 6 0 -1.520782 -0.751118 1.237133 5 6 0 -2.370640 -1.841871 1.075590 6 6 0 -3.234119 -1.896672 -0.013643 7 6 0 -3.243486 -0.855206 -0.938748 8 6 0 -2.391282 0.231490 -0.777208 9 1 0 -2.412349 1.044903 -1.492387 10 1 0 -3.917388 -0.889311 -1.786780 11 1 0 -3.899451 -2.742568 -0.139476 12 1 0 -2.361153 -2.644607 1.803392 13 1 0 -0.852177 -0.712734 2.090013 14 8 0 -1.240757 2.724094 0.256951 15 1 0 -1.901457 2.859177 0.946569 16 1 0 -0.163754 1.453587 1.498712 17 6 0 1.533013 0.292990 -0.324908 18 6 0 1.485054 -0.789365 -1.202528 19 6 0 2.323222 -1.886568 -1.024771 20 6 0 3.226936 -1.908863 0.032532 21 6 0 3.287893 -0.827857 0.908684 22 6 0 2.446308 0.264985 0.731312 23 1 0 2.508239 1.110181 1.405559 24 1 0 3.995208 -0.834588 1.729828 25 1 0 3.884214 -2.759336 0.170034 26 1 0 2.273985 -2.719385 -1.716303 27 1 0 0.788119 -0.775039 -2.032862 28 8 0 1.350543 2.677107 -0.341259 29 1 0 0.699105 3.385227 -0.234887 30 1 0 0.182062 1.438457 -1.520431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7352509 0.4280886 0.3176487 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 1050.1592260740 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= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000158 -0.002010 0.000057 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= 15106608. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 176. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1407 236. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2117 365. Error on total polarization charges = 0.01514 SCF Done: E(RB3LYP) = -692.577506969 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.000056358 -0.000003696 -0.000058893 2 6 0.000132243 0.000118977 0.000070959 3 6 0.000001055 -0.000065319 -0.000021657 4 6 0.000077534 0.000004105 -0.000002186 5 6 -0.000105281 -0.000025471 0.000059916 6 6 -0.000003458 -0.000017934 -0.000062633 7 6 0.000010430 0.000018835 0.000015227 8 6 0.000002553 0.000051793 0.000083309 9 1 0.000019869 -0.000019900 -0.000020860 10 1 -0.000002692 -0.000001800 0.000004615 11 1 -0.000000188 0.000000278 -0.000003725 12 1 0.000001728 -0.000005909 -0.000014900 13 1 -0.000007595 -0.000008848 -0.000005988 14 8 -0.000008338 0.000050527 0.000007729 15 1 -0.000003210 0.000011022 -0.000046709 16 1 -0.000043303 -0.000062395 0.000002931 17 6 0.000053591 0.000023268 0.000094923 18 6 -0.000026246 0.000024790 -0.000021177 19 6 -0.000031109 -0.000017753 -0.000015720 20 6 -0.000013005 -0.000027507 0.000034281 21 6 0.000016917 -0.000013122 -0.000015975 22 6 0.000034883 0.000054813 -0.000045943 23 1 -0.000005425 0.000001246 -0.000007265 24 1 0.000002758 0.000001563 -0.000003762 25 1 -0.000000792 -0.000005945 -0.000000614 26 1 -0.000007264 0.000001297 0.000001073 27 1 -0.000002744 0.000000915 -0.000000009 28 8 0.000028259 -0.000069397 -0.000016086 29 1 -0.000036210 -0.000022004 0.000029782 30 1 -0.000028604 0.000003572 -0.000040643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132243 RMS 0.000038382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164211 RMS 0.000030565 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.00D-06 DEPred=-5.30D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 2.0182D+00 1.6891D-01 Trust test= 1.13D+00 RLast= 5.63D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00208 0.00300 0.00313 0.00369 0.00687 Eigenvalues --- 0.01177 0.01334 0.01740 0.01748 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01774 Eigenvalues --- 0.01778 0.01845 0.01868 0.04879 0.05189 Eigenvalues --- 0.05489 0.05869 0.07586 0.07802 0.14914 Eigenvalues --- 0.15815 0.15954 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16095 Eigenvalues --- 0.16206 0.17526 0.19274 0.19853 0.21970 Eigenvalues --- 0.21980 0.22001 0.22028 0.22953 0.23262 Eigenvalues --- 0.23499 0.24471 0.26416 0.28688 0.29419 Eigenvalues --- 0.32179 0.33499 0.33923 0.34788 0.34793 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34825 0.34831 0.34910 0.36747 Eigenvalues --- 0.38218 0.38284 0.38509 0.39145 0.40472 Eigenvalues --- 0.41531 0.41758 0.41784 0.41790 0.41805 Eigenvalues --- 0.41924 0.42044 0.43069 0.48189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.49718455D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74858 0.27789 0.00153 -0.00850 -0.02602 RFO-DIIS coefs: 0.00653 Iteration 1 RMS(Cart)= 0.00437809 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92116 0.00006 0.00014 -0.00003 0.00011 2.92127 R2 2.85600 0.00004 0.00025 -0.00022 0.00003 2.85604 R3 2.69818 0.00001 0.00031 -0.00025 0.00006 2.69824 R4 2.07306 -0.00000 0.00006 -0.00011 -0.00006 2.07300 R5 2.85910 0.00001 0.00006 -0.00010 -0.00004 2.85906 R6 2.71916 -0.00005 0.00008 -0.00004 0.00004 2.71920 R7 2.06962 -0.00002 0.00012 -0.00023 -0.00011 2.06951 R8 2.63598 -0.00002 -0.00001 0.00002 0.00001 2.63599 R9 2.64100 -0.00001 -0.00000 -0.00007 -0.00007 2.64092 R10 2.63079 -0.00007 -0.00004 -0.00012 -0.00015 2.63064 R11 2.04921 -0.00000 0.00005 -0.00007 -0.00002 2.04919 R12 2.62871 0.00000 0.00010 -0.00013 -0.00003 2.62867 R13 2.04769 -0.00001 -0.00001 -0.00002 -0.00003 2.04766 R14 2.63246 -0.00005 0.00000 -0.00013 -0.00013 2.63233 R15 2.04758 -0.00000 0.00000 -0.00001 -0.00001 2.04757 R16 2.62750 -0.00002 0.00012 -0.00020 -0.00008 2.62743 R17 2.04795 -0.00000 0.00000 -0.00001 -0.00001 2.04794 R18 2.04716 0.00002 -0.00001 0.00004 0.00003 2.04719 R19 1.82272 -0.00005 0.00019 -0.00033 -0.00015 1.82258 R20 2.63480 -0.00003 0.00002 -0.00010 -0.00009 2.63472 R21 2.63919 0.00002 0.00006 -0.00003 0.00003 2.63922 R22 2.63071 -0.00004 0.00000 -0.00009 -0.00009 2.63062 R23 2.04874 -0.00000 0.00002 -0.00003 -0.00002 2.04873 R24 2.62875 -0.00003 0.00005 -0.00014 -0.00010 2.62865 R25 2.04774 -0.00001 -0.00000 -0.00002 -0.00002 2.04772 R26 2.63204 -0.00004 0.00002 -0.00013 -0.00011 2.63193 R27 2.04774 -0.00001 0.00001 -0.00003 -0.00002 2.04772 R28 2.62803 -0.00002 0.00008 -0.00018 -0.00010 2.62793 R29 2.04808 -0.00000 -0.00001 0.00000 -0.00000 2.04808 R30 2.04650 0.00000 -0.00005 0.00005 0.00000 2.04650 R31 1.82935 0.00005 0.00014 -0.00012 0.00002 1.82937 A1 1.97156 0.00003 0.00045 -0.00029 0.00016 1.97172 A2 1.90414 -0.00006 -0.00008 -0.00003 -0.00011 1.90402 A3 1.87356 0.00003 0.00017 0.00013 0.00030 1.87386 A4 1.89989 0.00006 -0.00062 0.00097 0.00034 1.90023 A5 1.90219 -0.00003 0.00041 -0.00066 -0.00025 1.90194 A6 1.91190 -0.00003 -0.00034 -0.00012 -0.00046 1.91143 A7 1.98596 0.00016 0.00027 0.00081 0.00108 1.98704 A8 1.82080 -0.00012 -0.00009 -0.00027 -0.00036 1.82044 A9 1.88010 -0.00001 0.00004 -0.00003 0.00000 1.88010 A10 1.95492 -0.00001 -0.00056 0.00030 -0.00026 1.95466 A11 1.90932 -0.00002 0.00029 -0.00021 0.00008 1.90941 A12 1.90914 -0.00000 0.00005 -0.00066 -0.00060 1.90854 A13 2.10136 -0.00006 -0.00034 0.00000 -0.00034 2.10101 A14 2.10731 0.00008 0.00030 0.00018 0.00047 2.10778 A15 2.07452 -0.00002 0.00006 -0.00018 -0.00013 2.07439 A16 2.10684 0.00001 -0.00005 0.00014 0.00009 2.10694 A17 2.08726 -0.00002 0.00012 -0.00024 -0.00012 2.08714 A18 2.08908 0.00001 -0.00006 0.00009 0.00003 2.08911 A19 2.09516 0.00000 0.00006 -0.00009 -0.00003 2.09513 A20 2.09110 0.00000 -0.00009 0.00015 0.00006 2.09116 A21 2.09691 -0.00001 0.00003 -0.00005 -0.00002 2.09689 A22 2.08831 0.00000 -0.00002 0.00002 -0.00000 2.08831 A23 2.09769 0.00000 0.00003 -0.00002 0.00000 2.09769 A24 2.09717 -0.00000 -0.00000 0.00000 -0.00000 2.09717 A25 2.09791 -0.00001 -0.00003 0.00004 0.00001 2.09791 A26 2.09476 0.00001 -0.00000 0.00002 0.00002 2.09478 A27 2.09052 0.00000 0.00004 -0.00006 -0.00003 2.09049 A28 2.10360 0.00001 -0.00001 0.00007 0.00006 2.10366 A29 2.08715 0.00002 -0.00002 0.00020 0.00018 2.08733 A30 2.09234 -0.00003 0.00002 -0.00025 -0.00023 2.09211 A31 1.90043 0.00000 -0.00013 0.00015 0.00001 1.90044 A32 2.10318 -0.00006 0.00007 -0.00028 -0.00021 2.10296 A33 2.10515 0.00009 -0.00003 0.00034 0.00031 2.10546 A34 2.07483 -0.00003 -0.00003 -0.00006 -0.00009 2.07475 A35 2.10685 0.00001 0.00001 0.00004 0.00005 2.10690 A36 2.08741 -0.00001 0.00004 -0.00006 -0.00002 2.08739 A37 2.08892 -0.00001 -0.00005 0.00002 -0.00003 2.08889 A38 2.09535 0.00000 0.00004 -0.00005 -0.00001 2.09535 A39 2.09081 0.00000 -0.00004 0.00006 0.00002 2.09083 A40 2.09700 -0.00000 -0.00000 -0.00001 -0.00001 2.09698 A41 2.08761 0.00001 -0.00002 0.00004 0.00001 2.08762 A42 2.09795 -0.00000 0.00001 -0.00004 -0.00002 2.09793 A43 2.09760 -0.00000 0.00001 -0.00000 0.00001 2.09761 A44 2.09808 -0.00001 -0.00002 0.00001 -0.00001 2.09807 A45 2.09479 -0.00000 -0.00001 0.00000 -0.00000 2.09479 A46 2.09030 0.00001 0.00002 -0.00001 0.00001 2.09031 A47 2.10360 0.00001 0.00002 0.00001 0.00003 2.10363 A48 2.08588 -0.00000 0.00002 -0.00001 0.00001 2.08589 A49 2.09357 -0.00001 -0.00005 0.00001 -0.00004 2.09352 A50 1.85360 0.00003 0.00066 -0.00078 -0.00011 1.85348 D1 -1.11957 -0.00001 -0.00016 0.00057 0.00041 -1.11916 D2 3.02803 -0.00001 0.00044 -0.00009 0.00035 3.02839 D3 1.00026 0.00006 0.00041 0.00081 0.00122 1.00147 D4 3.04813 -0.00006 0.00039 -0.00044 -0.00005 3.04808 D5 0.91255 -0.00006 0.00099 -0.00110 -0.00010 0.91245 D6 -1.11522 0.00001 0.00096 -0.00020 0.00076 -1.11447 D7 0.97777 -0.00001 0.00074 -0.00035 0.00039 0.97816 D8 -1.15781 -0.00001 0.00134 -0.00101 0.00034 -1.15747 D9 3.09760 0.00006 0.00131 -0.00011 0.00120 3.09880 D10 1.79734 0.00004 0.00210 0.00027 0.00237 1.79971 D11 -1.33610 0.00001 0.00156 -0.00091 0.00065 -1.33544 D12 -2.36795 0.00002 0.00185 0.00072 0.00257 -2.36538 D13 0.78179 -0.00001 0.00132 -0.00046 0.00085 0.78265 D14 -0.28353 0.00000 0.00132 0.00075 0.00207 -0.28146 D15 2.86622 -0.00002 0.00078 -0.00044 0.00035 2.86656 D16 -0.73159 0.00003 0.00157 0.00074 0.00231 -0.72928 D17 -2.89016 -0.00001 0.00146 0.00051 0.00197 -2.88820 D18 1.31465 0.00001 0.00153 0.00081 0.00234 1.31700 D19 1.86168 0.00006 0.00477 -0.00004 0.00473 1.86640 D20 -1.27616 0.00004 0.00321 0.00020 0.00341 -1.27275 D21 -2.36165 0.00001 0.00443 0.00039 0.00482 -2.35683 D22 0.78370 -0.00001 0.00287 0.00063 0.00350 0.78720 D23 -0.24181 -0.00001 0.00433 -0.00039 0.00394 -0.23788 D24 2.90354 -0.00003 0.00277 -0.00015 0.00262 2.90616 D25 -2.97368 0.00007 0.00004 0.00143 0.00146 -2.97221 D26 1.15369 -0.00004 0.00009 0.00044 0.00053 1.15423 D27 -0.96625 -0.00001 0.00006 0.00096 0.00101 -0.96523 D28 -3.12880 -0.00003 -0.00164 0.00034 -0.00130 -3.13010 D29 0.01044 -0.00001 -0.00112 0.00017 -0.00095 0.00949 D30 0.00911 -0.00001 -0.00011 0.00010 -0.00001 0.00910 D31 -3.13484 0.00001 0.00041 -0.00007 0.00034 -3.13450 D32 3.13177 0.00001 0.00128 -0.00062 0.00066 3.13243 D33 -0.02450 0.00002 0.00103 0.00023 0.00127 -0.02323 D34 -0.00612 -0.00001 -0.00026 -0.00038 -0.00064 -0.00676 D35 3.12079 0.00000 -0.00051 0.00047 -0.00003 3.12076 D36 -0.00571 0.00002 0.00054 0.00026 0.00080 -0.00491 D37 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D38 3.13824 0.00001 0.00002 0.00043 0.00045 3.13869 D39 0.00253 -0.00001 -0.00052 0.00014 -0.00038 0.00216 D40 -0.00080 -0.00003 -0.00060 -0.00033 -0.00094 -0.00174 D41 -3.13721 -0.00002 -0.00066 0.00018 -0.00048 -3.13769 D42 3.13488 -0.00000 -0.00006 -0.00005 -0.00011 3.13477 D43 -0.00152 0.00001 -0.00012 0.00046 0.00035 -0.00118 D44 0.00376 0.00001 0.00024 0.00005 0.00030 0.00406 D45 -3.13610 0.00001 0.00031 0.00008 0.00039 -3.13571 D46 3.14017 -0.00000 0.00030 -0.00046 -0.00016 3.14001 D47 0.00031 0.00000 0.00036 -0.00043 -0.00007 0.00024 D48 -0.00026 0.00001 0.00019 0.00031 0.00050 0.00024 D49 -3.12713 -0.00000 0.00044 -0.00055 -0.00011 -3.12725 D50 3.13960 0.00001 0.00012 0.00028 0.00041 3.14001 D51 0.01273 -0.00001 0.00037 -0.00058 -0.00021 0.01253 D52 -3.12328 -0.00002 -0.00059 -0.00047 -0.00105 -3.12433 D53 0.01971 -0.00001 -0.00021 -0.00077 -0.00098 0.01873 D54 0.01030 0.00001 -0.00006 0.00070 0.00064 0.01094 D55 -3.12990 0.00001 0.00031 0.00040 0.00071 -3.12918 D56 3.12702 0.00001 0.00055 0.00031 0.00086 3.12788 D57 -0.03264 0.00001 0.00029 0.00058 0.00087 -0.03177 D58 -0.00654 -0.00001 0.00002 -0.00085 -0.00083 -0.00738 D59 3.11698 -0.00001 -0.00024 -0.00059 -0.00082 3.11616 D60 -0.00650 0.00000 0.00009 -0.00004 0.00005 -0.00645 D61 -3.14074 0.00000 0.00004 -0.00012 -0.00008 -3.14081 D62 3.13370 -0.00000 -0.00029 0.00026 -0.00002 3.13367 D63 -0.00054 -0.00000 -0.00033 0.00018 -0.00015 -0.00069 D64 -0.00119 -0.00001 -0.00008 -0.00048 -0.00056 -0.00175 D65 -3.13583 -0.00000 -0.00014 0.00007 -0.00007 -3.13590 D66 3.13302 -0.00001 -0.00003 -0.00040 -0.00043 3.13259 D67 -0.00162 0.00000 -0.00009 0.00015 0.00006 -0.00156 D68 0.00491 0.00001 0.00004 0.00032 0.00037 0.00528 D69 -3.13271 0.00001 0.00013 0.00034 0.00047 -3.13224 D70 3.13955 -0.00000 0.00010 -0.00022 -0.00012 3.13943 D71 0.00192 -0.00000 0.00019 -0.00020 -0.00001 0.00191 D72 -0.00100 0.00000 -0.00001 0.00035 0.00034 -0.00067 D73 -3.12445 0.00001 0.00024 0.00008 0.00032 -3.12412 D74 3.13663 0.00000 -0.00010 0.00033 0.00023 3.13686 D75 0.01318 0.00000 0.00016 0.00006 0.00022 0.01340 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.021614 0.001800 NO RMS Displacement 0.004378 0.001200 NO Predicted change in Energy=-7.470271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125778 0.079026 -0.074317 2 6 0 0.178138 -0.123380 1.457352 3 6 0 1.581339 -0.160997 2.021817 4 6 0 2.074367 0.915858 2.758751 5 6 0 3.369068 0.894492 3.269789 6 6 0 4.185133 -0.210977 3.053101 7 6 0 3.698814 -1.294430 2.325100 8 6 0 2.406288 -1.269621 1.813338 9 1 0 2.028938 -2.120680 1.259349 10 1 0 4.327536 -2.161048 2.157352 11 1 0 5.192006 -0.231651 3.452860 12 1 0 3.737056 1.738987 3.840361 13 1 0 1.442082 1.779353 2.933332 14 8 0 -0.524304 -1.359899 1.676758 15 1 0 -0.665314 -1.475050 2.623885 16 1 0 -0.378725 0.697573 1.921321 17 6 0 0.679391 1.415508 -0.511932 18 6 0 1.951478 1.503960 -1.075717 19 6 0 2.474171 2.735101 -1.461629 20 6 0 1.723516 3.894111 -1.293837 21 6 0 0.447952 3.813803 -0.740429 22 6 0 -0.070051 2.583098 -0.351938 23 1 0 -1.068624 2.523424 0.062907 24 1 0 -0.146108 4.711521 -0.614694 25 1 0 2.125941 4.853059 -1.598258 26 1 0 3.464262 2.786495 -1.898986 27 1 0 2.538799 0.603556 -1.216018 28 8 0 -1.228871 -0.025912 -0.513248 29 1 0 -1.613731 -0.768801 -0.026274 30 1 0 0.721935 -0.720714 -0.530810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545872 0.000000 3 C 2.563210 1.512947 0.000000 4 C 3.538863 2.523754 1.394907 0.000000 5 C 4.729372 3.808284 2.422286 1.392073 0.000000 6 C 5.132563 4.313942 2.801034 2.410753 1.391035 7 C 4.517761 3.810447 2.420816 2.777094 2.406771 8 C 3.253124 2.530859 1.397516 2.404224 2.780572 9 H 3.199905 2.730179 2.149898 3.386862 3.863817 10 H 5.258616 4.675424 3.400025 3.860803 3.390059 11 H 6.180951 5.397467 3.884559 3.393853 2.150538 12 H 5.578664 4.670443 3.400612 2.147547 1.083577 13 H 3.697258 2.719644 2.148304 1.084383 2.146965 14 O 2.357833 1.438938 2.447481 3.619788 4.772669 15 H 3.212674 1.974645 2.671455 3.638747 4.723152 16 H 2.149347 1.095138 2.142216 2.601268 3.987869 17 C 1.511350 2.549021 3.117493 3.590679 4.669822 18 C 2.523177 3.494197 3.536072 3.881251 4.611338 19 C 3.807140 4.686484 4.617243 4.613144 5.155095 20 C 4.312177 5.108568 5.240008 5.041484 5.703704 21 C 3.807369 4.517129 4.971278 4.825720 5.756487 22 C 2.527014 3.264989 3.986460 4.129721 5.272176 23 H 2.724061 3.241059 4.250382 4.441873 5.712322 24 H 4.671824 5.270178 5.803163 5.542355 6.481928 25 H 5.395780 6.155943 6.208245 5.872626 6.396366 26 H 4.669612 5.525486 5.254123 5.208225 5.504996 27 H 2.720530 3.639789 3.461914 4.013977 4.571264 28 O 1.427847 2.423312 3.787094 4.743868 6.024911 29 H 1.935720 2.414230 3.843510 4.918994 6.201521 30 H 1.096983 2.145999 2.750957 3.915182 4.905177 6 7 8 9 10 6 C 0.000000 7 C 1.392969 0.000000 8 C 2.412888 1.390374 0.000000 9 H 3.393183 2.146392 1.083327 0.000000 10 H 2.150679 1.083724 2.145736 2.468115 0.000000 11 H 1.083526 2.151968 3.394944 4.287764 2.479561 12 H 2.150096 3.391032 3.864129 4.947355 4.288527 13 H 3.391178 3.861467 3.388263 4.284493 4.945174 14 O 5.039160 4.273097 2.935161 2.696676 4.940967 15 H 5.030800 4.378072 3.183383 3.088332 5.061304 16 H 4.789069 4.556033 3.411423 3.765315 5.511471 17 C 5.257864 4.950700 3.949553 4.178916 5.764181 18 C 4.997736 4.738115 4.030663 4.312372 5.434213 19 C 5.655931 5.663584 5.173762 5.583956 6.364295 20 C 6.465847 6.627176 6.065051 6.541388 7.440200 21 C 6.675046 6.786723 6.016478 6.458849 7.690718 22 C 6.124356 6.033746 5.065977 5.396993 6.938460 23 H 6.634770 6.513216 5.433803 5.709122 7.446443 24 H 7.512879 7.713447 6.941479 7.410927 8.656208 25 H 7.177734 7.460449 7.014613 7.537133 8.255260 26 H 5.833323 5.878084 5.599352 6.009626 6.455795 27 H 4.647499 4.181806 3.564175 3.716027 4.714046 28 O 6.485717 5.826442 4.491569 4.259516 6.524152 29 H 6.589426 5.833385 4.449218 4.092608 6.481144 30 H 5.009789 4.164995 2.938260 2.621609 4.722408 11 12 13 14 15 11 H 0.000000 12 H 2.480011 0.000000 13 H 4.286721 2.468043 0.000000 14 O 6.091279 5.695916 3.911592 0.000000 15 H 6.044952 5.584865 3.889475 0.964465 0.000000 16 H 5.851676 4.659067 2.347286 2.077064 2.301309 17 C 6.228676 5.328828 3.547382 3.733916 4.471790 18 C 5.832785 5.235585 4.050654 4.680524 5.423022 19 C 6.351413 5.540598 4.614579 5.967357 6.653809 20 C 7.182163 5.921055 4.735015 6.440633 7.062787 21 C 7.513682 6.008885 4.315530 5.792691 6.366313 22 C 7.077326 5.725553 3.704800 4.457486 5.067389 23 H 7.633984 6.162715 3.885437 4.240401 4.765403 24 H 8.335191 6.615318 4.869132 6.500457 7.002260 25 H 7.795436 6.470835 5.518210 7.506689 8.103244 26 H 6.382520 5.840531 5.334308 6.774008 7.461269 27 H 5.434657 5.319021 4.449987 4.648215 5.415884 28 O 7.549834 6.835876 4.719309 2.659335 3.501315 29 H 7.662308 7.061925 4.958865 2.106316 2.902004 30 H 6.007524 5.852198 4.332346 2.614388 3.527830 16 17 18 19 20 16 H 0.000000 17 C 2.748775 0.000000 18 C 3.881024 1.394232 0.000000 19 C 4.871846 2.421670 1.392064 0.000000 20 C 4.997451 2.800901 2.410885 1.391022 0.000000 21 C 4.180813 2.420247 2.776397 2.406094 1.392757 22 C 2.969544 1.396613 2.403118 2.779853 2.413050 23 H 2.695069 2.147900 3.384788 3.862695 3.393462 24 H 4.753658 3.399370 3.860163 3.389601 2.150555 25 H 5.994068 3.884504 3.394106 2.150739 1.083605 26 H 5.807486 3.399857 2.147366 1.083607 2.150167 27 H 4.285287 2.147650 1.084140 2.146622 3.390944 28 O 2.678303 2.391476 3.573723 4.715414 4.969154 29 H 2.732877 3.203979 4.356316 5.572119 5.872536 30 H 3.039068 2.136729 2.599592 3.984898 4.783512 21 22 23 24 25 21 C 0.000000 22 C 1.390643 0.000000 23 H 2.147191 1.082961 0.000000 24 H 1.083796 2.145929 2.469403 0.000000 25 H 2.152108 3.395352 4.288579 2.479846 0.000000 26 H 3.390537 3.863431 4.946240 4.288345 2.480369 27 H 3.860507 3.386934 4.281944 4.944259 4.286589 28 O 4.196041 2.859339 2.618539 4.860652 6.019665 29 H 5.075512 3.704623 3.338239 5.703866 6.932647 30 H 4.547620 3.402118 3.752736 5.501792 5.846164 26 27 28 29 30 26 H 0.000000 27 H 2.467418 0.000000 28 O 5.644059 3.883999 0.000000 29 H 6.475585 4.532368 0.968063 0.000000 30 H 4.657551 2.350361 2.070917 2.390021 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 0.606027 1.470700 -0.507960 2 6 0 -0.579390 1.466205 0.484254 3 6 0 -1.518334 0.292701 0.310243 4 6 0 -1.526837 -0.747744 1.239311 5 6 0 -2.378148 -1.837420 1.078863 6 6 0 -3.237223 -1.895057 -0.013678 7 6 0 -3.241476 -0.856972 -0.942507 8 6 0 -2.388332 0.229025 -0.781590 9 1 0 -2.405546 1.039723 -1.499971 10 1 0 -3.912191 -0.893088 -1.792975 11 1 0 -3.903413 -2.740352 -0.138962 12 1 0 -2.372753 -2.637489 1.809616 13 1 0 -0.861367 -0.707263 2.094529 14 8 0 -1.240085 2.723673 0.254474 15 1 0 -1.900977 2.859620 0.943629 16 1 0 -0.165473 1.453693 1.498079 17 6 0 1.534059 0.292177 -0.323523 18 6 0 1.488944 -0.788292 -1.203542 19 6 0 2.327338 -1.885321 -1.026157 20 6 0 3.228437 -1.909375 0.033268 21 6 0 3.287034 -0.830022 0.911526 22 6 0 2.445386 0.262742 0.734374 23 1 0 2.505734 1.106821 1.410167 24 1 0 3.992650 -0.837938 1.734118 25 1 0 3.885853 -2.759765 0.170529 26 1 0 2.280253 -2.716696 -1.719557 27 1 0 0.794067 -0.772591 -2.035563 28 8 0 1.351689 2.676637 -0.339292 29 1 0 0.699937 3.384312 -0.231774 30 1 0 0.185484 1.438439 -1.520618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7352509 0.4274998 0.3175396 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 1050.0068566746 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= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000152 0.000442 0.000164 Ang= 0.06 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= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 716. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1828 716. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 716. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 770 713. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507540 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 -0.000003819 -0.000004794 -0.000004411 2 6 0.000059592 0.000053820 0.000007834 3 6 -0.000024459 0.000004863 -0.000002818 4 6 0.000016977 0.000006808 -0.000003107 5 6 -0.000018591 0.000015643 0.000001312 6 6 0.000008044 -0.000011199 0.000013860 7 6 0.000014052 -0.000016038 0.000003359 8 6 -0.000017861 0.000018077 -0.000014588 9 1 0.000001000 -0.000016917 -0.000007171 10 1 -0.000000567 -0.000002170 0.000001675 11 1 0.000004535 0.000002220 -0.000003155 12 1 -0.000000640 -0.000000262 -0.000002327 13 1 -0.000008922 0.000003629 -0.000000412 14 8 -0.000022271 -0.000030553 -0.000040343 15 1 -0.000008729 -0.000003302 0.000030200 16 1 -0.000008554 0.000006117 0.000000711 17 6 -0.000031247 0.000003563 -0.000013342 18 6 0.000011813 -0.000003519 0.000007143 19 6 0.000016614 -0.000003316 0.000005053 20 6 -0.000000902 0.000002641 -0.000017114 21 6 -0.000010595 0.000013583 0.000003877 22 6 0.000016394 0.000003900 0.000013915 23 1 -0.000005663 -0.000000234 0.000001756 24 1 0.000000932 0.000001660 -0.000002262 25 1 0.000002683 0.000002891 0.000001112 26 1 -0.000000139 0.000000137 -0.000001989 27 1 0.000001313 -0.000006995 0.000001140 28 8 0.000026058 0.000008331 0.000007267 29 1 -0.000026788 -0.000039613 0.000016964 30 1 0.000009740 -0.000008970 -0.000004138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059592 RMS 0.000015255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049464 RMS 0.000010418 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.71D-07 DEPred=-7.47D-07 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.22D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00207 0.00302 0.00317 0.00362 0.00783 Eigenvalues --- 0.01213 0.01352 0.01743 0.01751 0.01763 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01777 Eigenvalues --- 0.01789 0.01862 0.01903 0.04785 0.05220 Eigenvalues --- 0.05487 0.05950 0.07601 0.07713 0.14431 Eigenvalues --- 0.15681 0.15931 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16011 0.16091 Eigenvalues --- 0.16169 0.17332 0.19392 0.19481 0.21966 Eigenvalues --- 0.21979 0.22001 0.22025 0.22394 0.23144 Eigenvalues --- 0.23511 0.24086 0.26381 0.28682 0.29948 Eigenvalues --- 0.32339 0.33425 0.33991 0.34787 0.34797 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34828 0.34884 0.34912 0.37011 Eigenvalues --- 0.38236 0.38266 0.38517 0.39499 0.40529 Eigenvalues --- 0.41519 0.41753 0.41785 0.41791 0.41813 Eigenvalues --- 0.41836 0.42054 0.43579 0.49464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.34058738D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89478 0.15004 -0.00615 -0.03355 -0.00951 RFO-DIIS coefs: 0.01148 -0.00710 Iteration 1 RMS(Cart)= 0.00125150 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92127 -0.00002 -0.00005 0.00005 0.00001 2.92128 R2 2.85604 0.00002 -0.00007 0.00008 0.00001 2.85605 R3 2.69824 -0.00000 -0.00007 0.00003 -0.00004 2.69820 R4 2.07300 0.00001 -0.00001 0.00005 0.00004 2.07304 R5 2.85906 -0.00003 -0.00008 -0.00006 -0.00014 2.85892 R6 2.71920 0.00004 0.00006 0.00005 0.00011 2.71931 R7 2.06951 0.00001 0.00000 0.00001 0.00001 2.06952 R8 2.63599 0.00000 0.00009 -0.00011 -0.00001 2.63598 R9 2.64092 0.00001 0.00003 -0.00003 0.00001 2.64093 R10 2.63064 -0.00000 0.00009 -0.00011 -0.00002 2.63062 R11 2.04919 0.00001 0.00001 0.00001 0.00002 2.04920 R12 2.62867 0.00002 0.00009 -0.00004 0.00005 2.62872 R13 2.04766 -0.00000 0.00002 -0.00003 -0.00001 2.04766 R14 2.63233 0.00001 0.00008 -0.00006 0.00002 2.63235 R15 2.04757 0.00000 0.00001 -0.00000 0.00001 2.04757 R16 2.62743 0.00002 0.00007 -0.00005 0.00003 2.62745 R17 2.04794 0.00000 0.00001 -0.00001 0.00000 2.04795 R18 2.04719 0.00002 0.00004 0.00002 0.00006 2.04726 R19 1.82258 0.00003 0.00011 -0.00006 0.00005 1.82263 R20 2.63472 0.00001 0.00005 -0.00003 0.00002 2.63474 R21 2.63922 0.00001 0.00006 -0.00004 0.00002 2.63924 R22 2.63062 0.00001 0.00007 -0.00006 0.00001 2.63063 R23 2.04873 0.00001 0.00003 -0.00001 0.00002 2.04874 R24 2.62865 0.00001 0.00010 -0.00008 0.00002 2.62867 R25 2.04772 0.00000 0.00002 -0.00002 -0.00000 2.04772 R26 2.63193 0.00001 0.00007 -0.00005 0.00002 2.63195 R27 2.04772 0.00000 0.00001 -0.00001 0.00001 2.04772 R28 2.62793 0.00001 0.00008 -0.00006 0.00002 2.62796 R29 2.04808 0.00000 0.00002 -0.00001 0.00000 2.04808 R30 2.04650 0.00001 -0.00000 0.00002 0.00002 2.04652 R31 1.82937 0.00005 0.00007 0.00004 0.00011 1.82948 A1 1.97172 -0.00001 -0.00018 -0.00001 -0.00019 1.97153 A2 1.90402 -0.00002 -0.00024 0.00020 -0.00004 1.90399 A3 1.87386 0.00001 0.00011 -0.00010 0.00002 1.87388 A4 1.90023 0.00003 0.00008 0.00012 0.00021 1.90043 A5 1.90194 -0.00000 0.00018 -0.00018 -0.00001 1.90193 A6 1.91143 -0.00000 0.00005 -0.00004 0.00001 1.91144 A7 1.98704 0.00001 -0.00028 0.00016 -0.00012 1.98693 A8 1.82044 -0.00002 0.00005 -0.00017 -0.00011 1.82032 A9 1.88010 0.00000 -0.00007 0.00012 0.00005 1.88015 A10 1.95466 0.00001 0.00019 -0.00015 0.00004 1.95469 A11 1.90941 0.00000 0.00003 0.00012 0.00015 1.90956 A12 1.90854 0.00000 0.00008 -0.00010 -0.00002 1.90852 A13 2.10101 0.00001 0.00004 0.00006 0.00009 2.10111 A14 2.10778 -0.00001 -0.00010 -0.00003 -0.00014 2.10764 A15 2.07439 0.00001 0.00007 -0.00003 0.00004 2.07444 A16 2.10694 -0.00000 -0.00004 0.00002 -0.00003 2.10691 A17 2.08714 -0.00000 0.00004 -0.00007 -0.00003 2.08711 A18 2.08911 0.00001 0.00000 0.00005 0.00005 2.08916 A19 2.09513 0.00000 -0.00001 0.00002 0.00001 2.09514 A20 2.09116 -0.00000 0.00001 -0.00001 -0.00000 2.09116 A21 2.09689 -0.00000 -0.00000 -0.00001 -0.00001 2.09688 A22 2.08831 -0.00000 0.00002 -0.00000 0.00001 2.08832 A23 2.09769 0.00000 -0.00002 0.00002 -0.00000 2.09769 A24 2.09717 -0.00000 0.00000 -0.00001 -0.00001 2.09717 A25 2.09791 -0.00001 0.00001 -0.00004 -0.00003 2.09788 A26 2.09478 0.00000 0.00000 0.00002 0.00002 2.09480 A27 2.09049 0.00000 -0.00001 0.00002 0.00001 2.09050 A28 2.10366 -0.00000 -0.00004 0.00003 -0.00001 2.10365 A29 2.08733 0.00001 -0.00005 0.00009 0.00003 2.08737 A30 2.09211 -0.00001 0.00009 -0.00012 -0.00003 2.09208 A31 1.90044 0.00000 0.00003 0.00002 0.00004 1.90049 A32 2.10296 -0.00002 -0.00006 -0.00006 -0.00011 2.10285 A33 2.10546 0.00003 -0.00001 0.00012 0.00011 2.10557 A34 2.07475 -0.00000 0.00007 -0.00007 0.00000 2.07475 A35 2.10690 0.00000 -0.00004 0.00005 0.00000 2.10691 A36 2.08739 -0.00000 0.00003 -0.00005 -0.00003 2.08736 A37 2.08889 0.00000 0.00001 0.00001 0.00002 2.08891 A38 2.09535 -0.00000 0.00001 -0.00002 -0.00001 2.09534 A39 2.09083 0.00000 -0.00001 0.00002 0.00001 2.09085 A40 2.09698 -0.00000 -0.00000 -0.00001 -0.00001 2.09698 A41 2.08762 0.00000 -0.00000 0.00002 0.00001 2.08763 A42 2.09793 -0.00000 -0.00001 0.00000 -0.00001 2.09792 A43 2.09761 -0.00000 0.00001 -0.00002 -0.00001 2.09761 A44 2.09807 -0.00000 0.00001 -0.00002 -0.00001 2.09806 A45 2.09479 -0.00000 0.00001 -0.00001 -0.00001 2.09479 A46 2.09031 0.00000 -0.00001 0.00003 0.00002 2.09033 A47 2.10363 0.00000 -0.00004 0.00004 0.00000 2.10364 A48 2.08589 -0.00000 -0.00006 0.00003 -0.00002 2.08586 A49 2.09352 -0.00000 0.00010 -0.00008 0.00002 2.09354 A50 1.85348 0.00002 -0.00011 0.00014 0.00003 1.85351 D1 -1.11916 -0.00000 -0.00065 -0.00017 -0.00083 -1.11999 D2 3.02839 -0.00000 -0.00076 0.00004 -0.00073 3.02766 D3 1.00147 0.00001 -0.00085 0.00017 -0.00067 1.00080 D4 3.04808 -0.00002 -0.00047 -0.00047 -0.00094 3.04714 D5 0.91245 -0.00002 -0.00058 -0.00026 -0.00084 0.91161 D6 -1.11447 -0.00001 -0.00067 -0.00012 -0.00079 -1.11525 D7 0.97816 -0.00000 -0.00047 -0.00047 -0.00094 0.97722 D8 -1.15747 -0.00001 -0.00058 -0.00026 -0.00084 -1.15831 D9 3.09880 0.00000 -0.00066 -0.00012 -0.00079 3.09801 D10 1.79971 0.00000 -0.00018 -0.00031 -0.00049 1.79922 D11 -1.33544 0.00001 0.00011 0.00006 0.00016 -1.33528 D12 -2.36538 -0.00001 -0.00054 0.00003 -0.00051 -2.36590 D13 0.78265 -0.00001 -0.00026 0.00040 0.00014 0.78278 D14 -0.28146 0.00000 -0.00033 -0.00006 -0.00038 -0.28185 D15 2.86656 0.00001 -0.00004 0.00031 0.00027 2.86683 D16 -0.72928 -0.00001 -0.00035 0.00077 0.00043 -0.72885 D17 -2.88820 0.00001 -0.00003 0.00057 0.00055 -2.88765 D18 1.31700 -0.00001 -0.00032 0.00075 0.00043 1.31743 D19 1.86640 0.00001 -0.00084 -0.00011 -0.00095 1.86546 D20 -1.27275 0.00001 -0.00111 0.00031 -0.00079 -1.27354 D21 -2.35683 -0.00001 -0.00083 -0.00032 -0.00115 -2.35798 D22 0.78720 -0.00001 -0.00109 0.00009 -0.00100 0.78620 D23 -0.23788 0.00000 -0.00059 -0.00046 -0.00105 -0.23892 D24 2.90616 0.00000 -0.00085 -0.00004 -0.00089 2.90526 D25 -2.97221 0.00000 0.00034 0.00007 0.00041 -2.97180 D26 1.15423 0.00001 0.00054 0.00007 0.00060 1.15483 D27 -0.96523 -0.00001 0.00032 0.00008 0.00040 -0.96483 D28 -3.13010 -0.00000 -0.00010 0.00005 -0.00004 -3.13014 D29 0.00949 -0.00000 -0.00023 0.00034 0.00011 0.00960 D30 0.00910 -0.00000 0.00017 -0.00036 -0.00019 0.00891 D31 -3.13450 -0.00000 0.00004 -0.00007 -0.00004 -3.13453 D32 3.13243 0.00001 0.00022 -0.00009 0.00014 3.13257 D33 -0.02323 0.00000 0.00006 -0.00017 -0.00011 -0.02334 D34 -0.00676 0.00001 -0.00003 0.00032 0.00029 -0.00647 D35 3.12076 0.00000 -0.00019 0.00024 0.00004 3.12081 D36 -0.00491 -0.00000 -0.00022 0.00021 -0.00001 -0.00492 D37 -3.14144 0.00000 -0.00001 0.00001 0.00000 -3.14144 D38 3.13869 -0.00000 -0.00009 -0.00008 -0.00017 3.13852 D39 0.00216 -0.00000 0.00012 -0.00028 -0.00015 0.00200 D40 -0.00174 0.00000 0.00013 -0.00001 0.00012 -0.00162 D41 -3.13769 -0.00000 0.00013 -0.00020 -0.00007 -3.13776 D42 3.13477 0.00000 -0.00008 0.00019 0.00011 3.13488 D43 -0.00118 -0.00000 -0.00008 -0.00001 -0.00008 -0.00126 D44 0.00406 -0.00000 0.00001 -0.00003 -0.00003 0.00403 D45 -3.13571 -0.00000 -0.00003 -0.00001 -0.00004 -3.13575 D46 3.14001 0.00000 0.00000 0.00016 0.00017 3.14017 D47 0.00024 0.00000 -0.00003 0.00019 0.00015 0.00039 D48 0.00024 -0.00000 -0.00006 -0.00013 -0.00018 0.00006 D49 -3.12725 0.00000 0.00011 -0.00005 0.00006 -3.12718 D50 3.14001 -0.00000 -0.00002 -0.00015 -0.00017 3.13984 D51 0.01253 0.00000 0.00014 -0.00007 0.00008 0.01260 D52 -3.12433 0.00000 0.00027 0.00004 0.00032 -3.12401 D53 0.01873 0.00000 0.00028 0.00010 0.00038 0.01911 D54 0.01094 -0.00001 -0.00001 -0.00031 -0.00032 0.01062 D55 -3.12918 -0.00000 -0.00000 -0.00026 -0.00026 -3.12945 D56 3.12788 -0.00000 -0.00027 0.00005 -0.00021 3.12767 D57 -0.03177 -0.00000 -0.00023 -0.00015 -0.00037 -0.03214 D58 -0.00738 0.00001 0.00002 0.00041 0.00043 -0.00695 D59 3.11616 0.00000 0.00005 0.00021 0.00027 3.11642 D60 -0.00645 -0.00000 -0.00004 0.00001 -0.00002 -0.00647 D61 -3.14081 0.00000 -0.00001 0.00013 0.00012 -3.14069 D62 3.13367 -0.00000 -0.00004 -0.00004 -0.00008 3.13359 D63 -0.00069 0.00000 -0.00001 0.00007 0.00006 -0.00063 D64 -0.00175 0.00001 0.00007 0.00020 0.00027 -0.00148 D65 -3.13590 0.00000 0.00001 0.00000 0.00001 -3.13588 D66 3.13259 0.00000 0.00004 0.00008 0.00012 3.13271 D67 -0.00156 -0.00000 -0.00002 -0.00011 -0.00013 -0.00169 D68 0.00528 -0.00000 -0.00006 -0.00010 -0.00016 0.00511 D69 -3.13224 -0.00000 -0.00004 -0.00014 -0.00018 -3.13242 D70 3.13943 0.00000 -0.00000 0.00009 0.00009 3.13952 D71 0.00191 0.00000 0.00002 0.00005 0.00007 0.00198 D72 -0.00067 -0.00000 0.00002 -0.00021 -0.00019 -0.00086 D73 -3.12412 -0.00000 -0.00002 -0.00001 -0.00003 -3.12415 D74 3.13686 -0.00000 -0.00000 -0.00017 -0.00017 3.13669 D75 0.01340 0.00000 -0.00004 0.00003 -0.00001 0.01340 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004628 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-5.575219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126192 0.078902 -0.074518 2 6 0 0.178335 -0.123096 1.457215 3 6 0 1.581466 -0.160942 2.021646 4 6 0 2.075309 0.916387 2.757326 5 6 0 3.370013 0.894625 3.268316 6 6 0 4.185255 -0.211722 3.052849 7 6 0 3.698146 -1.295600 2.325985 8 6 0 2.405637 -1.270338 1.814165 9 1 0 2.027638 -2.121758 1.261109 10 1 0 4.326218 -2.162870 2.159161 11 1 0 5.192158 -0.232664 3.452529 12 1 0 3.738664 1.739484 3.837912 13 1 0 1.443586 1.780476 2.931058 14 8 0 -0.524424 -1.359485 1.676724 15 1 0 -0.665971 -1.474303 2.623841 16 1 0 -0.378463 0.698043 1.920949 17 6 0 0.679249 1.415637 -0.512082 18 6 0 1.951711 1.504618 -1.074965 19 6 0 2.474169 2.735976 -1.460524 20 6 0 1.722888 3.894676 -1.293307 21 6 0 0.447066 3.813888 -0.740535 22 6 0 -0.070650 2.582973 -0.352279 23 1 0 -1.069406 2.522894 0.062093 24 1 0 -0.147393 4.711387 -0.615104 25 1 0 2.125127 4.853789 -1.597468 26 1 0 3.464506 2.787777 -1.897277 27 1 0 2.539473 0.604430 -1.214873 28 8 0 -1.228288 -0.027017 -0.513673 29 1 0 -1.612921 -0.769826 -0.026282 30 1 0 0.722972 -0.720577 -0.530705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545874 0.000000 3 C 2.563055 1.512875 0.000000 4 C 3.538330 2.523753 1.394900 0.000000 5 C 4.728881 3.808235 2.422253 1.392064 0.000000 6 C 5.132337 4.313851 2.801013 2.410775 1.391061 7 C 4.517801 3.810328 2.420828 2.777146 2.406812 8 C 3.253220 2.530701 1.397521 2.404254 2.780583 9 H 3.200360 2.730023 2.149950 3.386926 3.863861 10 H 5.258810 4.675290 3.400043 3.860857 3.390108 11 H 6.180708 5.397380 3.884542 3.393873 2.150565 12 H 5.578046 4.670425 3.400580 2.147534 1.083573 13 H 3.696534 2.719680 2.148289 1.084392 2.146997 14 O 2.357776 1.438997 2.447499 3.620209 4.772926 15 H 3.212648 1.974747 2.671802 3.639758 4.724017 16 H 2.149395 1.095145 2.142269 2.601576 3.988121 17 C 1.511356 2.548872 3.117591 3.589884 4.669376 18 C 2.523109 3.493744 3.535557 3.879142 4.609529 19 C 3.807105 4.685974 4.616769 4.610884 5.153157 20 C 4.312194 5.108181 5.239938 5.040043 5.702782 21 C 3.807447 4.516876 4.971497 4.825113 5.756440 22 C 2.527107 3.264824 3.986738 4.129442 5.272322 23 H 2.724190 3.241062 4.250875 4.442339 5.713104 24 H 4.671937 5.269994 5.803533 5.542176 6.482342 25 H 5.395800 6.155524 6.208146 5.871102 6.395355 26 H 4.669560 5.524918 5.253450 5.205506 5.502390 27 H 2.720389 3.639275 3.461015 4.011375 4.568697 28 O 1.427828 2.423266 3.786885 4.743754 6.024719 29 H 1.935764 2.414047 3.843027 4.918824 6.201162 30 H 1.097005 2.146029 2.750400 3.914028 4.903903 6 7 8 9 10 6 C 0.000000 7 C 1.392981 0.000000 8 C 2.412892 1.390388 0.000000 9 H 3.393211 2.146415 1.083361 0.000000 10 H 2.150703 1.083726 2.145756 2.468129 0.000000 11 H 1.083530 2.151977 3.394953 4.287795 2.479586 12 H 2.150110 3.391062 3.864136 4.947395 4.288565 13 H 3.391229 3.861528 3.388282 4.284539 4.945237 14 O 5.039063 4.272672 2.934637 2.695704 4.940334 15 H 5.031158 4.377919 3.183072 3.087356 5.060830 16 H 4.789195 4.556030 3.411325 3.765101 5.511405 17 C 5.258242 4.951684 3.950482 4.180374 5.765557 18 C 4.997338 4.738957 4.031563 4.314349 5.435837 19 C 5.655729 5.664748 5.174827 5.586076 6.366388 20 C 6.466438 6.628716 6.066292 6.543347 7.442494 21 C 6.676029 6.788220 6.017628 6.460393 7.692704 22 C 6.125189 6.034919 5.066901 5.398178 6.939943 23 H 6.635827 6.514265 5.434545 5.709825 7.447606 24 H 7.514168 7.715054 6.942647 7.412341 8.658242 25 H 7.178369 7.462094 7.015901 7.539179 8.257758 26 H 5.832685 5.879157 5.600384 6.011948 6.458029 27 H 4.646305 4.182142 3.564792 3.718140 4.715349 28 O 6.485418 5.826038 4.491112 4.258972 6.523684 29 H 6.588731 5.832413 4.448209 4.091304 6.479978 30 H 5.008812 4.164492 2.938029 2.622224 4.722179 11 12 13 14 15 11 H 0.000000 12 H 2.480027 0.000000 13 H 4.286777 2.468086 0.000000 14 O 6.091184 5.696338 3.912259 0.000000 15 H 6.045334 5.585983 3.890783 0.964494 0.000000 16 H 5.851817 4.659408 2.347731 2.077107 2.301261 17 C 6.229076 5.327978 3.545777 3.733766 4.471620 18 C 5.832396 5.233041 4.047531 4.680397 5.422858 19 C 6.351249 5.537632 4.610974 5.967134 6.653492 20 C 7.182877 5.919258 4.732136 6.440319 7.062339 21 C 7.514803 6.008323 4.313747 5.792298 6.365755 22 C 7.078243 5.725386 3.703676 4.457100 5.066871 23 H 7.635138 6.163447 3.885521 4.239918 4.764755 24 H 8.336671 6.615361 4.867928 6.500009 7.001603 25 H 7.796227 6.468829 5.515188 7.506346 8.102741 26 H 6.381870 5.836649 5.330253 6.773834 7.461010 27 H 5.433425 5.315736 4.446662 4.648200 5.415877 28 O 7.549515 6.835747 4.719334 2.658709 3.500690 29 H 7.661578 7.061735 4.959046 2.105410 2.901061 30 H 6.006483 5.850737 4.331092 2.614755 3.528233 16 17 18 19 20 16 H 0.000000 17 C 2.748333 0.000000 18 C 3.880176 1.394243 0.000000 19 C 4.870835 2.421688 1.392071 0.000000 20 C 4.996557 2.800915 2.410894 1.391032 0.000000 21 C 4.180129 2.420269 2.776423 2.406123 1.392770 22 C 2.969053 1.396623 2.403137 2.779878 2.413063 23 H 2.694963 2.147903 3.384809 3.862731 3.393494 24 H 4.753093 3.399399 3.860191 3.389627 2.150565 25 H 5.993116 3.884522 3.394117 2.150748 1.083609 26 H 5.806397 3.399881 2.147381 1.083606 2.150171 27 H 4.284447 2.147651 1.084148 2.146647 3.390970 28 O 2.678675 2.391642 3.573982 4.715808 4.969602 29 H 2.733173 3.204106 4.356539 5.572433 5.872866 30 H 3.039120 2.136743 2.599521 3.984848 4.783508 21 22 23 24 25 21 C 0.000000 22 C 1.390655 0.000000 23 H 2.147222 1.082972 0.000000 24 H 1.083798 2.145952 2.469455 0.000000 25 H 2.152119 3.395369 4.288619 2.479851 0.000000 26 H 3.390561 3.863455 4.946276 4.288363 2.480369 27 H 3.860542 3.386951 4.281956 4.944296 4.286620 28 O 4.196525 2.859760 2.618930 4.861183 6.020155 29 H 5.075838 3.704881 3.338446 5.704225 6.933013 30 H 4.547694 3.402222 3.752883 5.501899 5.846159 26 27 28 29 30 26 H 0.000000 27 H 2.467461 0.000000 28 O 5.644443 3.884125 0.000000 29 H 6.475912 4.532517 0.968121 0.000000 30 H 4.657475 2.350193 2.070925 2.390244 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 0.605674 1.470571 -0.508163 2 6 0 -0.579191 1.465735 0.484712 3 6 0 -1.518182 0.292378 0.310586 4 6 0 -1.525526 -0.749135 1.238456 5 6 0 -2.377011 -1.838625 1.077754 6 6 0 -3.237432 -1.894997 -0.013826 7 6 0 -3.242743 -0.855889 -0.941523 8 6 0 -2.389325 0.229882 -0.780409 9 1 0 -2.407399 1.041418 -1.497871 10 1 0 -3.914465 -0.891027 -1.791239 11 1 0 -3.903714 -2.740193 -0.139325 12 1 0 -2.370727 -2.639548 1.807558 13 1 0 -0.859103 -0.709529 2.092984 14 8 0 -1.239911 2.723385 0.255633 15 1 0 -1.900214 2.859403 0.945377 16 1 0 -0.164759 1.452905 1.498332 17 6 0 1.534182 0.292404 -0.323802 18 6 0 1.488502 -0.788538 -1.203229 19 6 0 2.327015 -1.885480 -1.025809 20 6 0 3.228821 -1.908957 0.033041 21 6 0 3.287788 -0.829265 0.910876 22 6 0 2.445927 0.263356 0.733759 23 1 0 2.506518 1.107702 1.409212 24 1 0 3.993835 -0.836826 1.733104 25 1 0 3.886338 -2.759272 0.170317 26 1 0 2.279570 -2.717176 -1.718798 27 1 0 0.793114 -0.773230 -2.034839 28 8 0 1.350755 2.676945 -0.340212 29 1 0 0.698657 3.384295 -0.232125 30 1 0 0.184592 1.437804 -1.520604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353753 0.4275110 0.3175116 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 1050.0197843866 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= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000108 -0.000042 Ang= -0.02 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= 15160512. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1753 767. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2216 1103. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507615 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 -0.000014620 -0.000009217 -0.000010144 2 6 0.000007324 0.000023687 -0.000001860 3 6 -0.000001524 -0.000016175 -0.000005976 4 6 0.000002402 0.000000852 0.000010079 5 6 -0.000004098 0.000001903 -0.000000149 6 6 0.000003777 -0.000001834 -0.000000867 7 6 0.000008723 0.000001958 0.000002906 8 6 -0.000010915 -0.000004928 0.000003045 9 1 0.000005674 0.000007109 0.000002179 10 1 -0.000000466 0.000000728 0.000000952 11 1 -0.000000475 0.000000803 0.000002137 12 1 0.000000457 0.000001024 0.000000383 13 1 -0.000000495 0.000001702 -0.000001889 14 8 -0.000006736 -0.000016975 0.000004366 15 1 -0.000001011 0.000002334 0.000002720 16 1 -0.000001776 -0.000000698 -0.000000314 17 6 -0.000004558 0.000008606 0.000013773 18 6 0.000003514 0.000000339 -0.000009659 19 6 0.000000465 -0.000004060 -0.000007328 20 6 0.000004211 0.000001075 0.000004857 21 6 -0.000003879 0.000003346 0.000000305 22 6 0.000002441 -0.000007910 -0.000011917 23 1 -0.000001510 0.000002240 -0.000000203 24 1 0.000001022 -0.000000591 -0.000001375 25 1 -0.000000157 0.000000202 -0.000002075 26 1 0.000001215 -0.000000390 0.000000938 27 1 0.000000197 -0.000000614 0.000000624 28 8 0.000006570 0.000003217 0.000007276 29 1 0.000003966 0.000002380 -0.000003833 30 1 0.000000264 -0.000000111 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023687 RMS 0.000005852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017863 RMS 0.000004084 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -7.55D-08 DEPred=-5.58D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.96D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00313 0.00355 0.00375 0.00779 Eigenvalues --- 0.01250 0.01335 0.01744 0.01750 0.01752 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01768 0.01776 Eigenvalues --- 0.01846 0.01870 0.01919 0.04762 0.05256 Eigenvalues --- 0.05502 0.05957 0.07603 0.07779 0.14197 Eigenvalues --- 0.15283 0.15911 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16013 0.16112 Eigenvalues --- 0.16139 0.17551 0.19368 0.19748 0.21823 Eigenvalues --- 0.21980 0.22008 0.22035 0.22192 0.23047 Eigenvalues --- 0.23523 0.24086 0.26311 0.28644 0.29625 Eigenvalues --- 0.32703 0.33625 0.34104 0.34767 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34826 0.34837 0.34910 0.34926 0.37090 Eigenvalues --- 0.38211 0.38299 0.38574 0.39979 0.40529 Eigenvalues --- 0.41493 0.41725 0.41784 0.41790 0.41805 Eigenvalues --- 0.41914 0.42527 0.43635 0.49540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.32338740D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61793 0.40113 0.00379 -0.01700 -0.00324 RFO-DIIS coefs: -0.00368 0.00007 0.00099 Iteration 1 RMS(Cart)= 0.00086130 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92128 0.00001 0.00000 0.00000 0.00000 2.92128 R2 2.85605 0.00001 0.00000 0.00002 0.00003 2.85607 R3 2.69820 -0.00001 0.00005 -0.00007 -0.00002 2.69818 R4 2.07304 -0.00000 -0.00003 0.00002 -0.00001 2.07303 R5 2.85892 0.00001 0.00004 -0.00002 0.00002 2.85894 R6 2.71931 0.00002 -0.00001 0.00010 0.00008 2.71939 R7 2.06952 -0.00000 -0.00001 0.00001 -0.00000 2.06952 R8 2.63598 0.00001 0.00003 -0.00001 0.00002 2.63600 R9 2.64093 0.00000 -0.00001 0.00001 -0.00000 2.64093 R10 2.63062 -0.00000 0.00001 -0.00002 -0.00001 2.63061 R11 2.04920 0.00000 -0.00001 0.00001 0.00000 2.04921 R12 2.62872 0.00000 -0.00001 0.00001 0.00000 2.62872 R13 2.04766 0.00000 0.00000 -0.00000 0.00000 2.04766 R14 2.63235 -0.00000 -0.00001 0.00001 -0.00001 2.63235 R15 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04758 R16 2.62745 0.00001 -0.00000 0.00002 0.00002 2.62747 R17 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R18 2.04726 -0.00001 -0.00003 0.00001 -0.00002 2.04723 R19 1.82263 0.00000 -0.00002 0.00002 0.00000 1.82263 R20 2.63474 0.00001 -0.00000 0.00002 0.00001 2.63475 R21 2.63924 -0.00000 0.00000 -0.00001 -0.00001 2.63923 R22 2.63063 0.00000 -0.00000 0.00000 -0.00000 2.63063 R23 2.04874 -0.00000 -0.00001 0.00000 -0.00000 2.04874 R24 2.62867 0.00000 -0.00000 0.00000 0.00000 2.62867 R25 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 R26 2.63195 0.00000 -0.00001 0.00001 0.00000 2.63196 R27 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04773 R28 2.62796 0.00000 -0.00000 0.00000 -0.00000 2.62796 R29 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R30 2.04652 0.00000 -0.00001 0.00002 0.00001 2.04653 R31 1.82948 -0.00001 -0.00003 0.00003 -0.00001 1.82947 A1 1.97153 0.00001 0.00005 0.00001 0.00006 1.97159 A2 1.90399 -0.00000 -0.00004 -0.00000 -0.00004 1.90395 A3 1.87388 -0.00000 0.00005 -0.00001 0.00003 1.87391 A4 1.90043 -0.00001 -0.00005 0.00001 -0.00003 1.90040 A5 1.90193 -0.00000 0.00002 -0.00004 -0.00002 1.90191 A6 1.91144 0.00000 -0.00004 0.00004 0.00000 1.91144 A7 1.98693 0.00002 0.00011 0.00004 0.00015 1.98708 A8 1.82032 -0.00000 0.00003 -0.00005 -0.00001 1.82031 A9 1.88015 -0.00000 -0.00007 0.00006 -0.00001 1.88014 A10 1.95469 -0.00001 -0.00005 -0.00003 -0.00008 1.95461 A11 1.90956 -0.00000 -0.00004 0.00002 -0.00002 1.90954 A12 1.90852 0.00000 0.00001 -0.00004 -0.00003 1.90849 A13 2.10111 -0.00001 -0.00009 0.00002 -0.00007 2.10104 A14 2.10764 0.00001 0.00011 -0.00001 0.00010 2.10774 A15 2.07444 -0.00001 -0.00002 -0.00001 -0.00003 2.07441 A16 2.10691 0.00000 0.00001 0.00001 0.00002 2.10693 A17 2.08711 -0.00000 0.00002 -0.00003 -0.00002 2.08709 A18 2.08916 -0.00000 -0.00003 0.00002 -0.00000 2.08916 A19 2.09514 0.00000 -0.00001 0.00001 -0.00000 2.09514 A20 2.09116 -0.00000 0.00001 -0.00000 0.00001 2.09116 A21 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09687 A22 2.08832 -0.00000 -0.00000 -0.00001 -0.00001 2.08831 A23 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A24 2.09717 0.00000 0.00001 0.00000 0.00001 2.09717 A25 2.09788 0.00000 0.00002 -0.00001 0.00001 2.09789 A26 2.09480 -0.00000 -0.00001 0.00001 -0.00000 2.09480 A27 2.09050 -0.00000 -0.00001 0.00000 -0.00001 2.09049 A28 2.10365 0.00000 0.00000 0.00001 0.00001 2.10366 A29 2.08737 0.00000 -0.00001 0.00005 0.00003 2.08740 A30 2.09208 -0.00000 0.00001 -0.00005 -0.00004 2.09204 A31 1.90049 -0.00000 -0.00004 0.00002 -0.00002 1.90047 A32 2.10285 -0.00000 0.00004 -0.00004 -0.00001 2.10284 A33 2.10557 0.00000 -0.00004 0.00006 0.00002 2.10559 A34 2.07475 -0.00000 0.00000 -0.00002 -0.00001 2.07473 A35 2.10691 0.00000 -0.00001 0.00001 0.00001 2.10692 A36 2.08736 -0.00000 0.00002 -0.00002 -0.00000 2.08736 A37 2.08891 -0.00000 -0.00001 0.00001 -0.00000 2.08891 A38 2.09534 -0.00000 0.00001 -0.00001 -0.00000 2.09533 A39 2.09085 0.00000 -0.00000 0.00001 0.00000 2.09085 A40 2.09698 0.00000 -0.00000 0.00000 0.00000 2.09698 A41 2.08763 0.00000 -0.00001 0.00001 0.00000 2.08763 A42 2.09792 0.00000 -0.00000 0.00001 0.00000 2.09793 A43 2.09761 -0.00000 0.00001 -0.00001 -0.00000 2.09760 A44 2.09806 -0.00000 0.00001 -0.00001 -0.00000 2.09806 A45 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A46 2.09033 0.00000 -0.00001 0.00002 0.00000 2.09034 A47 2.10364 0.00000 -0.00001 0.00002 0.00001 2.10365 A48 2.08586 0.00000 -0.00001 0.00002 0.00002 2.08588 A49 2.09354 -0.00000 0.00001 -0.00004 -0.00003 2.09352 A50 1.85351 -0.00000 -0.00002 -0.00001 -0.00003 1.85348 D1 -1.11999 -0.00000 0.00004 0.00003 0.00007 -1.11992 D2 3.02766 -0.00000 0.00001 0.00008 0.00009 3.02775 D3 1.00080 0.00000 0.00002 0.00012 0.00013 1.00094 D4 3.04714 -0.00000 0.00009 0.00001 0.00011 3.04725 D5 0.91161 0.00000 0.00006 0.00006 0.00012 0.91173 D6 -1.11525 0.00000 0.00007 0.00010 0.00017 -1.11509 D7 0.97722 -0.00000 0.00013 -0.00002 0.00011 0.97733 D8 -1.15831 0.00000 0.00010 0.00003 0.00013 -1.15818 D9 3.09801 0.00000 0.00010 0.00007 0.00017 3.09818 D10 1.79922 0.00000 0.00041 -0.00004 0.00037 1.79960 D11 -1.33528 -0.00000 0.00015 0.00003 0.00017 -1.33511 D12 -2.36590 0.00000 0.00037 -0.00003 0.00034 -2.36556 D13 0.78278 -0.00000 0.00010 0.00004 0.00014 0.78292 D14 -0.28185 0.00000 0.00031 -0.00000 0.00031 -0.28154 D15 2.86683 -0.00000 0.00004 0.00006 0.00011 2.86694 D16 -0.72885 0.00000 -0.00025 -0.00008 -0.00032 -0.72918 D17 -2.88765 -0.00001 -0.00025 -0.00009 -0.00035 -2.88800 D18 1.31743 -0.00000 -0.00023 -0.00007 -0.00031 1.31712 D19 1.86546 0.00000 0.00098 0.00007 0.00105 1.86651 D20 -1.27354 0.00000 0.00086 0.00004 0.00090 -1.27264 D21 -2.35798 0.00001 0.00107 0.00002 0.00108 -2.35690 D22 0.78620 0.00000 0.00095 -0.00001 0.00093 0.78714 D23 -0.23892 -0.00000 0.00102 -0.00004 0.00098 -0.23794 D24 2.90526 -0.00000 0.00090 -0.00007 0.00083 2.90610 D25 -2.97180 0.00001 0.00006 0.00011 0.00017 -2.97164 D26 1.15483 -0.00001 -0.00008 0.00011 0.00004 1.15487 D27 -0.96483 0.00000 -0.00000 0.00014 0.00013 -0.96470 D28 -3.13014 -0.00000 -0.00008 -0.00004 -0.00012 -3.13026 D29 0.00960 -0.00000 -0.00015 -0.00002 -0.00017 0.00943 D30 0.00891 0.00000 0.00004 -0.00001 0.00002 0.00893 D31 -3.13453 -0.00000 -0.00003 0.00001 -0.00003 -3.13456 D32 3.13257 -0.00000 0.00002 0.00009 0.00011 3.13268 D33 -0.02334 0.00000 0.00011 0.00009 0.00020 -0.02314 D34 -0.00647 -0.00000 -0.00009 0.00006 -0.00004 -0.00650 D35 3.12081 0.00000 -0.00000 0.00006 0.00006 3.12086 D36 -0.00492 0.00000 0.00003 -0.00004 -0.00001 -0.00494 D37 -3.14144 -0.00000 0.00002 -0.00003 -0.00002 -3.14145 D38 3.13852 0.00000 0.00010 -0.00007 0.00003 3.13855 D39 0.00200 0.00000 0.00009 -0.00006 0.00003 0.00204 D40 -0.00162 -0.00000 -0.00004 0.00006 0.00002 -0.00161 D41 -3.13776 0.00000 0.00001 -0.00000 0.00000 -3.13776 D42 3.13488 0.00000 -0.00003 0.00005 0.00002 3.13490 D43 -0.00126 0.00000 0.00002 -0.00001 0.00001 -0.00126 D44 0.00403 -0.00000 -0.00002 -0.00001 -0.00003 0.00400 D45 -3.13575 -0.00000 -0.00001 -0.00002 -0.00003 -3.13578 D46 3.14017 -0.00000 -0.00006 0.00005 -0.00002 3.14016 D47 0.00039 -0.00000 -0.00006 0.00004 -0.00002 0.00038 D48 0.00006 0.00000 0.00009 -0.00005 0.00004 0.00010 D49 -3.12718 -0.00000 -0.00001 -0.00005 -0.00005 -3.12724 D50 3.13984 0.00000 0.00008 -0.00004 0.00004 3.13988 D51 0.01260 -0.00000 -0.00001 -0.00004 -0.00005 0.01255 D52 -3.12401 -0.00000 -0.00013 0.00004 -0.00009 -3.12410 D53 0.01911 -0.00000 -0.00014 0.00001 -0.00013 0.01898 D54 0.01062 0.00000 0.00013 -0.00002 0.00011 0.01072 D55 -3.12945 0.00000 0.00012 -0.00006 0.00007 -3.12938 D56 3.12767 0.00000 0.00009 -0.00004 0.00005 3.12772 D57 -0.03214 0.00000 0.00013 -0.00001 0.00012 -0.03203 D58 -0.00695 -0.00000 -0.00017 0.00003 -0.00014 -0.00709 D59 3.11642 -0.00000 -0.00013 0.00006 -0.00008 3.11634 D60 -0.00647 0.00000 0.00001 -0.00001 0.00000 -0.00647 D61 -3.14069 -0.00000 -0.00005 -0.00000 -0.00006 -3.14075 D62 3.13359 0.00000 0.00002 0.00002 0.00004 3.13364 D63 -0.00063 -0.00000 -0.00005 0.00003 -0.00001 -0.00065 D64 -0.00148 -0.00000 -0.00012 0.00004 -0.00008 -0.00156 D65 -3.13588 -0.00000 -0.00002 0.00001 -0.00002 -3.13590 D66 3.13271 -0.00000 -0.00005 0.00003 -0.00002 3.13269 D67 -0.00169 0.00000 0.00004 -0.00000 0.00004 -0.00165 D68 0.00511 0.00000 0.00008 -0.00003 0.00005 0.00516 D69 -3.13242 0.00000 0.00009 -0.00003 0.00005 -3.13237 D70 3.13952 -0.00000 -0.00002 0.00000 -0.00001 3.13950 D71 0.00198 -0.00000 -0.00001 -0.00000 -0.00001 0.00197 D72 -0.00086 0.00000 0.00007 -0.00001 0.00007 -0.00079 D73 -3.12415 -0.00000 0.00003 -0.00003 0.00000 -3.12415 D74 3.13669 0.00000 0.00006 -0.00000 0.00006 3.13675 D75 0.01340 -0.00000 0.00002 -0.00002 -0.00000 0.01340 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004151 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-1.638938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126101 0.078985 -0.074444 2 6 0 0.178418 -0.122980 1.457289 3 6 0 1.581539 -0.160898 2.021767 4 6 0 2.074900 0.915948 2.758497 5 6 0 3.369511 0.894184 3.269712 6 6 0 4.185169 -0.211700 3.053439 7 6 0 3.698562 -1.295095 2.325526 8 6 0 2.406127 -1.269832 1.813496 9 1 0 2.028584 -2.120884 1.259583 10 1 0 4.326963 -2.161998 2.158039 11 1 0 5.192003 -0.232649 3.453293 12 1 0 3.737773 1.738672 3.840109 13 1 0 1.442862 1.779687 2.932833 14 8 0 -0.524366 -1.359388 1.676896 15 1 0 -0.665935 -1.474102 2.624023 16 1 0 -0.378347 0.698161 1.921053 17 6 0 0.679239 1.415639 -0.512200 18 6 0 1.951457 1.504369 -1.075691 19 6 0 2.473972 2.735614 -1.461533 20 6 0 1.722991 3.894461 -1.293990 21 6 0 0.447377 3.813921 -0.740697 22 6 0 -0.070402 2.583110 -0.352200 23 1 0 -1.069007 2.523248 0.062577 24 1 0 -0.146867 4.711531 -0.615053 25 1 0 2.125273 4.853494 -1.598350 26 1 0 3.464132 2.787221 -1.898707 27 1 0 2.538998 0.604071 -1.215817 28 8 0 -1.228460 -0.026760 -0.513359 29 1 0 -1.612999 -0.769689 -0.026085 30 1 0 0.722693 -0.720578 -0.530721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545876 0.000000 3 C 2.563190 1.512885 0.000000 4 C 3.538909 2.523719 1.394910 0.000000 5 C 4.729443 3.808224 2.422273 1.392060 0.000000 6 C 5.132658 4.313886 2.801039 2.410770 1.391061 7 C 4.517791 3.810394 2.420839 2.777130 2.406803 8 C 3.253020 2.530778 1.397519 2.404241 2.780582 9 H 3.199765 2.730169 2.149958 3.386921 3.863849 10 H 5.258633 4.675368 3.400048 3.860840 3.390100 11 H 6.181052 5.397415 3.884568 3.393869 2.150566 12 H 5.578750 4.670394 3.400599 2.147534 1.083573 13 H 3.697291 2.719594 2.148288 1.084394 2.146992 14 O 2.357798 1.439040 2.447478 3.619834 4.772622 15 H 3.212650 1.974773 2.671770 3.639038 4.723400 16 H 2.149384 1.095143 2.142260 2.601378 3.987950 17 C 1.511369 2.548933 3.117788 3.590964 4.670368 18 C 2.523121 3.493983 3.536128 3.881040 4.611478 19 C 3.807124 4.686219 4.617314 4.612926 5.155340 20 C 4.312216 5.108334 5.240247 5.041630 5.704390 21 C 3.807474 4.516932 4.971591 4.826121 5.757353 22 C 2.527133 3.264825 3.986754 4.130156 5.272923 23 H 2.724238 3.240958 4.250700 4.442471 5.713143 24 H 4.671964 5.270001 5.803513 5.542882 6.482935 25 H 5.395824 6.155686 6.208463 5.872727 6.397053 26 H 4.669575 5.525206 5.254111 5.207799 5.505006 27 H 2.720389 3.639565 3.461770 4.013455 4.570983 28 O 1.427818 2.423225 3.786944 4.744041 6.025039 29 H 1.935731 2.414085 3.843097 4.918930 6.201302 30 H 1.097002 2.146053 2.750646 3.914797 4.904731 6 7 8 9 10 6 C 0.000000 7 C 1.392977 0.000000 8 C 2.412901 1.390397 0.000000 9 H 3.393193 2.146390 1.083350 0.000000 10 H 2.150699 1.083725 2.145759 2.468088 0.000000 11 H 1.083530 2.151979 3.394966 4.287775 2.479590 12 H 2.150108 3.391053 3.864135 4.947384 4.288558 13 H 3.391226 3.861513 3.388268 4.284541 4.945222 14 O 5.039025 4.272935 2.935041 2.696587 4.940756 15 H 5.031030 4.378354 3.183747 3.088763 5.061559 16 H 4.789136 4.556080 3.411432 3.765352 5.511499 17 C 5.258665 4.951473 3.950033 4.179348 5.765028 18 C 4.998408 4.738951 4.031168 4.312993 5.435281 19 C 5.656839 5.664631 5.174361 5.584659 6.365647 20 C 6.467072 6.628369 6.065729 6.542056 7.441630 21 C 6.676240 6.787781 6.017072 6.459353 7.691909 22 C 6.125294 6.034549 5.066419 5.397328 6.939320 23 H 6.635628 6.513862 5.434126 5.709278 7.447078 24 H 7.514158 7.714524 6.942070 7.411393 8.657401 25 H 7.179032 7.461715 7.015319 7.537843 8.256817 26 H 5.834139 5.879150 5.599956 6.010415 6.457277 27 H 4.647785 4.182408 3.564534 3.716653 4.714961 28 O 6.485648 5.826104 4.491069 4.258758 6.523675 29 H 6.588897 5.832565 4.448323 4.091430 6.480129 30 H 5.009381 4.164615 2.937853 2.621335 4.722063 11 12 13 14 15 11 H 0.000000 12 H 2.480024 0.000000 13 H 4.286774 2.468085 0.000000 14 O 6.091141 5.695901 3.911669 0.000000 15 H 6.045191 5.585107 3.889670 0.964495 0.000000 16 H 5.851750 4.659172 2.347382 2.077124 2.301217 17 C 6.229529 5.329313 3.547381 3.733843 4.471687 18 C 5.833530 5.235543 4.050029 4.680548 5.423090 19 C 6.352463 5.540621 4.613831 5.967311 6.653757 20 C 7.183577 5.921633 4.734636 6.440474 7.062525 21 C 7.515036 6.009754 4.315545 5.792423 6.365845 22 C 7.078360 5.726319 3.704984 4.457197 5.066905 23 H 7.634931 6.163638 3.885967 4.239990 4.764690 24 H 8.336659 6.616402 4.869338 6.500122 7.001649 25 H 7.796973 6.471407 5.517753 7.506512 8.102946 26 H 6.383499 5.840235 5.333333 6.774025 7.461328 27 H 5.434991 5.318530 4.449144 4.648349 5.416158 28 O 7.549772 6.836146 4.719688 2.658733 3.500628 29 H 7.661758 7.061875 4.959113 2.105472 2.901068 30 H 6.007094 5.851732 4.331995 2.614728 3.528242 16 17 18 19 20 16 H 0.000000 17 C 2.748451 0.000000 18 C 3.880520 1.394250 0.000000 19 C 4.871224 2.421700 1.392070 0.000000 20 C 4.996845 2.800924 2.410891 1.391032 0.000000 21 C 4.180274 2.420274 2.776420 2.406125 1.392771 22 C 2.969098 1.396621 2.403130 2.779877 2.413062 23 H 2.694788 2.147912 3.384814 3.862733 3.393486 24 H 4.753162 3.399402 3.860187 3.389627 2.150564 25 H 5.993421 3.884531 3.394117 2.150751 1.083609 26 H 5.806840 3.399893 2.147383 1.083606 2.150171 27 H 4.284823 2.147655 1.084147 2.146643 3.390965 28 O 2.678537 2.391617 3.573856 4.715691 4.969550 29 H 2.733183 3.204110 4.356416 5.572341 5.872879 30 H 3.039129 2.136740 2.599470 3.984803 4.783489 21 22 23 24 25 21 C 0.000000 22 C 1.390655 0.000000 23 H 2.147209 1.082975 0.000000 24 H 1.083797 2.145953 2.469435 0.000000 25 H 2.152119 3.395368 4.288606 2.479847 0.000000 26 H 3.390562 3.863454 4.946278 4.288362 2.480372 27 H 3.860537 3.386945 4.281965 4.944291 4.286618 28 O 4.196539 2.859805 2.619096 4.861233 6.020100 29 H 5.075953 3.705025 3.338745 5.704401 6.933028 30 H 4.547700 3.402238 3.752945 5.501914 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467460 0.000000 28 O 5.644298 3.883958 0.000000 29 H 6.475769 4.532301 0.968116 0.000000 30 H 4.657417 2.350110 2.070914 2.390089 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 0.605941 1.470493 -0.508094 2 6 0 -0.579174 1.465711 0.484485 3 6 0 -1.518299 0.292457 0.310304 4 6 0 -1.526754 -0.748326 1.238998 5 6 0 -2.378414 -1.837697 1.078453 6 6 0 -3.237935 -1.894693 -0.013805 7 6 0 -3.242144 -0.856330 -0.942337 8 6 0 -2.388554 0.229337 -0.781360 9 1 0 -2.405774 1.040247 -1.499535 10 1 0 -3.913137 -0.891960 -1.792607 11 1 0 -3.904357 -2.739795 -0.139188 12 1 0 -2.372975 -2.638042 1.808897 13 1 0 -0.861014 -0.708247 2.094039 14 8 0 -1.239811 2.723414 0.255189 15 1 0 -1.900179 2.859531 0.944854 16 1 0 -0.164984 1.452939 1.498201 17 6 0 1.534363 0.292258 -0.323619 18 6 0 1.489122 -0.788415 -1.203410 19 6 0 2.327606 -1.885376 -1.025978 20 6 0 3.228950 -1.909147 0.033260 21 6 0 3.287548 -0.829690 0.911411 22 6 0 2.445740 0.262964 0.734248 23 1 0 2.506066 1.107120 1.409967 24 1 0 3.993269 -0.837461 1.733916 25 1 0 3.886436 -2.759482 0.170566 26 1 0 2.280466 -2.716878 -1.719220 27 1 0 0.794068 -0.772893 -2.035296 28 8 0 1.351065 2.676785 -0.339829 29 1 0 0.698972 3.384195 -0.232152 30 1 0 0.185145 1.437847 -1.520654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353458 0.4274222 0.3175018 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 1049.9921291566 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= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000047 0.000087 0.000039 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= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 1810 746. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2101 1474. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507604 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 -0.000005264 -0.000000550 -0.000002153 2 6 0.000008266 0.000004734 0.000000547 3 6 -0.000004364 0.000002678 -0.000002748 4 6 0.000000096 0.000001992 0.000000918 5 6 0.000000313 0.000000974 0.000001999 6 6 0.000002108 0.000001311 -0.000000474 7 6 0.000000515 -0.000000559 0.000000657 8 6 -0.000003343 -0.000001085 -0.000000166 9 1 -0.000000083 -0.000000727 0.000000890 10 1 -0.000000740 0.000000031 0.000001054 11 1 -0.000000641 0.000000551 0.000001354 12 1 -0.000000051 0.000001316 0.000000342 13 1 -0.000000324 0.000001063 -0.000000226 14 8 -0.000003366 -0.000007123 -0.000000977 15 1 0.000000454 0.000002160 0.000001714 16 1 -0.000000811 -0.000000726 -0.000000494 17 6 -0.000002331 0.000001531 0.000002771 18 6 0.000003072 -0.000001074 0.000000116 19 6 0.000001205 -0.000002126 -0.000001236 20 6 0.000001035 0.000001386 -0.000000548 21 6 -0.000000657 0.000001690 -0.000001281 22 6 -0.000000115 -0.000005122 -0.000000542 23 1 -0.000000054 0.000000576 -0.000000646 24 1 0.000000433 -0.000000546 -0.000001414 25 1 0.000000322 -0.000000315 -0.000001163 26 1 0.000000692 -0.000000858 -0.000000392 27 1 0.000000085 -0.000001534 -0.000000033 28 8 0.000003198 0.000000330 0.000000969 29 1 -0.000002125 0.000000831 -0.000000544 30 1 0.000002475 -0.000000808 0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008266 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006239 RMS 0.000001264 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= 1.15D-08 DEPred=-1.64D-08 R=-7.02D-01 Trust test=-7.02D-01 RLast= 2.61D-03 DXMaxT set to 6.00D-01 ITU= -1 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00217 0.00315 0.00351 0.00396 0.00804 Eigenvalues --- 0.01242 0.01326 0.01739 0.01751 0.01757 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01771 0.01786 Eigenvalues --- 0.01851 0.01870 0.01924 0.04626 0.05305 Eigenvalues --- 0.05509 0.05940 0.07605 0.07750 0.14514 Eigenvalues --- 0.15120 0.15924 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16013 0.16122 Eigenvalues --- 0.16230 0.17369 0.19189 0.19731 0.21823 Eigenvalues --- 0.21975 0.22007 0.22036 0.22156 0.23029 Eigenvalues --- 0.23517 0.24322 0.26280 0.28571 0.29519 Eigenvalues --- 0.33052 0.33477 0.33927 0.34760 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34827 0.34841 0.34871 0.34936 0.37180 Eigenvalues --- 0.38237 0.38315 0.38594 0.40074 0.40491 Eigenvalues --- 0.41395 0.41713 0.41776 0.41791 0.41808 Eigenvalues --- 0.41962 0.42598 0.43746 0.49142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.67909892D-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. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.83787 0.11315 0.07387 -0.01798 -0.00691 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011598 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92128 -0.00000 0.00001 -0.00001 -0.00000 2.92128 R2 2.85607 -0.00000 -0.00001 0.00001 -0.00000 2.85607 R3 2.69818 -0.00000 0.00000 -0.00001 -0.00001 2.69818 R4 2.07303 0.00000 -0.00000 0.00001 0.00000 2.07304 R5 2.85894 -0.00000 0.00000 -0.00001 -0.00001 2.85893 R6 2.71939 0.00001 -0.00002 0.00004 0.00001 2.71941 R7 2.06952 -0.00000 -0.00000 0.00000 -0.00000 2.06952 R8 2.63600 0.00000 -0.00000 0.00001 0.00001 2.63600 R9 2.64093 0.00000 -0.00000 0.00000 0.00000 2.64093 R10 2.63061 0.00000 -0.00000 0.00001 0.00000 2.63061 R11 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R12 2.62872 0.00000 -0.00001 0.00001 0.00000 2.62873 R13 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04766 R14 2.63235 0.00000 -0.00000 0.00001 0.00000 2.63235 R15 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R16 2.62747 0.00000 -0.00001 0.00001 0.00000 2.62747 R17 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R18 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R19 1.82263 0.00000 -0.00001 0.00001 0.00000 1.82263 R20 2.63475 0.00000 -0.00001 0.00001 0.00001 2.63476 R21 2.63923 -0.00000 -0.00000 -0.00000 -0.00000 2.63923 R22 2.63063 0.00000 -0.00000 0.00001 0.00000 2.63063 R23 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R24 2.62867 0.00000 -0.00000 0.00001 0.00001 2.62868 R25 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 R26 2.63196 0.00000 -0.00001 0.00001 0.00000 2.63196 R27 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R28 2.62796 0.00000 -0.00001 0.00001 0.00001 2.62796 R29 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R30 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R31 1.82947 -0.00000 -0.00001 0.00001 0.00000 1.82948 A1 1.97159 -0.00000 -0.00001 -0.00001 -0.00001 1.97158 A2 1.90395 0.00000 0.00001 0.00000 0.00001 1.90396 A3 1.87391 -0.00000 -0.00000 -0.00001 -0.00002 1.87389 A4 1.90040 -0.00000 0.00002 -0.00002 0.00000 1.90040 A5 1.90191 0.00000 -0.00001 0.00001 -0.00000 1.90191 A6 1.91144 0.00000 -0.00000 0.00003 0.00002 1.91147 A7 1.98708 -0.00000 0.00001 -0.00001 -0.00001 1.98707 A8 1.82031 0.00000 0.00000 -0.00001 -0.00001 1.82031 A9 1.88014 0.00000 -0.00001 0.00001 -0.00000 1.88014 A10 1.95461 0.00000 0.00001 -0.00001 0.00000 1.95462 A11 1.90954 0.00000 -0.00000 0.00002 0.00001 1.90955 A12 1.90849 -0.00000 -0.00001 0.00000 -0.00000 1.90849 A13 2.10104 0.00000 0.00000 0.00001 0.00001 2.10105 A14 2.10774 -0.00000 -0.00000 -0.00001 -0.00001 2.10772 A15 2.07441 0.00000 -0.00000 0.00000 0.00000 2.07441 A16 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A17 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A18 2.08916 -0.00000 -0.00000 0.00000 -0.00000 2.08916 A19 2.09514 -0.00000 -0.00000 0.00000 0.00000 2.09514 A20 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A21 2.09687 0.00000 -0.00000 0.00000 -0.00000 2.09687 A22 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A23 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A24 2.09717 0.00000 -0.00000 0.00000 0.00000 2.09718 A25 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A26 2.09480 0.00000 -0.00000 0.00000 0.00000 2.09480 A27 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A28 2.10366 -0.00000 0.00000 -0.00000 -0.00000 2.10366 A29 2.08740 0.00000 -0.00001 0.00001 0.00000 2.08740 A30 2.09204 -0.00000 0.00001 -0.00001 -0.00000 2.09204 A31 1.90047 -0.00000 0.00000 -0.00002 -0.00002 1.90045 A32 2.10284 -0.00000 0.00001 -0.00001 -0.00000 2.10284 A33 2.10559 -0.00000 -0.00001 0.00001 -0.00000 2.10559 A34 2.07473 0.00000 0.00000 0.00000 0.00000 2.07474 A35 2.10692 -0.00000 -0.00000 -0.00000 -0.00000 2.10692 A36 2.08736 -0.00000 0.00000 -0.00000 -0.00000 2.08736 A37 2.08891 0.00000 -0.00000 0.00000 0.00000 2.08891 A38 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A39 2.09085 0.00000 -0.00000 0.00000 0.00000 2.09085 A40 2.09698 0.00000 -0.00000 0.00000 -0.00000 2.09698 A41 2.08763 -0.00000 -0.00000 0.00000 -0.00000 2.08763 A42 2.09793 0.00000 -0.00000 0.00000 0.00000 2.09793 A43 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A44 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A45 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A46 2.09034 -0.00000 -0.00000 0.00000 0.00000 2.09034 A47 2.10365 -0.00000 -0.00000 0.00000 -0.00000 2.10365 A48 2.08588 0.00000 -0.00001 0.00001 0.00000 2.08588 A49 2.09352 -0.00000 0.00001 -0.00001 -0.00000 2.09351 A50 1.85348 0.00000 -0.00001 0.00003 0.00002 1.85351 D1 -1.11992 0.00000 0.00004 -0.00001 0.00003 -1.11989 D2 3.02775 0.00000 0.00002 0.00001 0.00004 3.02779 D3 1.00094 0.00000 0.00003 0.00001 0.00004 1.00098 D4 3.04725 0.00000 0.00002 0.00001 0.00003 3.04728 D5 0.91173 0.00000 -0.00000 0.00004 0.00004 0.91177 D6 -1.11509 0.00000 0.00001 0.00003 0.00004 -1.11505 D7 0.97733 -0.00000 0.00002 -0.00001 0.00001 0.97734 D8 -1.15818 -0.00000 0.00000 0.00001 0.00001 -1.15817 D9 3.09818 -0.00000 0.00001 0.00001 0.00002 3.09820 D10 1.79960 -0.00000 -0.00010 -0.00001 -0.00011 1.79948 D11 -1.33511 -0.00000 -0.00012 -0.00001 -0.00013 -1.33524 D12 -2.36556 -0.00000 -0.00008 -0.00002 -0.00011 -2.36567 D13 0.78292 -0.00000 -0.00010 -0.00002 -0.00012 0.78279 D14 -0.28154 0.00000 -0.00008 0.00000 -0.00008 -0.28162 D15 2.86694 0.00000 -0.00010 0.00001 -0.00010 2.86684 D16 -0.72918 -0.00000 0.00005 -0.00002 0.00004 -0.72914 D17 -2.88800 0.00000 0.00005 -0.00000 0.00004 -2.88795 D18 1.31712 0.00000 0.00005 -0.00002 0.00003 1.31715 D19 1.86651 -0.00000 -0.00014 0.00003 -0.00012 1.86639 D20 -1.27264 -0.00000 -0.00011 -0.00001 -0.00012 -1.27276 D21 -2.35690 -0.00000 -0.00013 0.00000 -0.00013 -2.35703 D22 0.78714 -0.00000 -0.00009 -0.00004 -0.00013 0.78701 D23 -0.23794 0.00000 -0.00013 0.00001 -0.00012 -0.23806 D24 2.90610 -0.00000 -0.00010 -0.00003 -0.00012 2.90597 D25 -2.97164 -0.00000 0.00002 0.00001 0.00003 -2.97161 D26 1.15487 0.00000 0.00000 0.00004 0.00004 1.15490 D27 -0.96470 -0.00000 0.00000 0.00002 0.00002 -0.96467 D28 -3.13026 0.00000 0.00004 -0.00003 0.00001 -3.13025 D29 0.00943 0.00000 0.00004 -0.00003 0.00001 0.00944 D30 0.00893 0.00000 0.00000 0.00001 0.00001 0.00894 D31 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 D32 3.13268 -0.00000 -0.00005 0.00003 -0.00002 3.13266 D33 -0.02314 -0.00000 -0.00003 0.00002 -0.00001 -0.02315 D34 -0.00650 -0.00000 -0.00002 -0.00001 -0.00002 -0.00653 D35 3.12086 -0.00000 -0.00000 -0.00001 -0.00002 3.12085 D36 -0.00494 0.00000 0.00001 -0.00000 0.00001 -0.00492 D37 -3.14145 -0.00000 0.00000 -0.00001 -0.00000 -3.14146 D38 3.13855 0.00000 0.00001 0.00000 0.00002 3.13857 D39 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00203 D40 -0.00161 -0.00000 -0.00002 -0.00001 -0.00003 -0.00163 D41 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13775 D42 3.13490 -0.00000 -0.00001 -0.00000 -0.00001 3.13488 D43 -0.00126 0.00000 0.00001 0.00001 0.00002 -0.00124 D44 0.00400 0.00000 0.00001 0.00001 0.00002 0.00402 D45 -3.13578 0.00000 0.00001 0.00001 0.00002 -3.13576 D46 3.14016 -0.00000 -0.00001 -0.00000 -0.00001 3.14014 D47 0.00038 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D48 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D49 -3.12724 0.00000 -0.00000 0.00001 0.00000 -3.12723 D50 3.13988 0.00000 0.00001 -0.00000 0.00000 3.13989 D51 0.01255 -0.00000 -0.00001 0.00000 -0.00001 0.01255 D52 -3.12410 -0.00000 -0.00001 -0.00000 -0.00001 -3.12411 D53 0.01898 0.00000 -0.00001 0.00001 0.00000 0.01898 D54 0.01072 -0.00000 0.00001 -0.00001 0.00001 0.01073 D55 -3.12938 0.00000 0.00002 0.00001 0.00002 -3.12936 D56 3.12772 0.00000 0.00000 0.00000 0.00001 3.12773 D57 -0.03203 0.00000 0.00000 0.00000 0.00001 -0.03202 D58 -0.00709 0.00000 -0.00002 0.00001 -0.00001 -0.00710 D59 3.11634 -0.00000 -0.00002 0.00001 -0.00001 3.11634 D60 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D61 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D62 3.13364 -0.00000 -0.00000 -0.00001 -0.00001 3.13363 D63 -0.00065 -0.00000 -0.00000 -0.00001 -0.00001 -0.00066 D64 -0.00156 -0.00000 -0.00001 -0.00000 -0.00002 -0.00158 D65 -3.13590 0.00000 0.00000 -0.00000 0.00000 -3.13590 D66 3.13269 -0.00000 -0.00001 0.00000 -0.00001 3.13268 D67 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D68 0.00516 0.00000 0.00001 0.00000 0.00001 0.00517 D69 -3.13237 0.00000 0.00001 0.00000 0.00001 -3.13236 D70 3.13950 -0.00000 -0.00001 0.00000 -0.00000 3.13950 D71 0.00197 -0.00000 -0.00000 0.00000 -0.00000 0.00197 D72 -0.00079 -0.00000 0.00000 -0.00001 -0.00000 -0.00079 D73 -3.12415 -0.00000 0.00000 -0.00001 -0.00000 -3.12415 D74 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D75 0.01340 -0.00000 0.00000 -0.00001 -0.00000 0.01339 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-8.345036D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4278 -DE/DX = 0.0 ! ! R4 R(1,30) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5129 -DE/DX = 0.0 ! ! R6 R(2,14) 1.439 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0844 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0836 -DE/DX = 0.0 ! ! R14 R(6,7) 1.393 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9645 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3943 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3966 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3921 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0841 -DE/DX = 0.0 ! ! R24 R(19,20) 1.391 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3907 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0838 -DE/DX = 0.0 ! ! R30 R(22,23) 1.083 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.9639 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.0881 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.3673 -DE/DX = 0.0 ! ! A4 A(17,1,28) 108.885 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.9715 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.5177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8512 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.2961 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.7241 -DE/DX = 0.0 ! ! A10 A(3,2,14) 111.9912 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.4084 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.3485 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.3805 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.7645 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.8548 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7182 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.5816 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.7001 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.0426 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.8148 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.142 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6514 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1886 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.1592 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.2003 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.0231 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.7765 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.5308 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5991 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.8651 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.8887 -DE/DX = 0.0 ! ! A32 A(1,17,18) 120.4838 -DE/DX = 0.0 ! ! A33 A(1,17,22) 120.6416 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.8735 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.7175 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.5969 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.6856 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.0538 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.797 -DE/DX = 0.0 ! ! A40 A(20,19,26) 120.1478 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.6126 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2024 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.1837 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.2099 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.0223 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.7674 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.5301 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.5121 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.9496 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.1967 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -64.1665 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) 173.4776 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 57.3494 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 174.5943 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) 52.2384 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) -63.8898 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 55.9969 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) -66.359 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) 177.5128 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 103.1093 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) -76.4962 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) -135.5366 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) 44.8579 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) -16.1312 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) 164.2633 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -41.7788 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) -165.47 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 75.4653 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 106.943 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -72.9168 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -135.0406 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 45.0996 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -13.6331 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 166.5071 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -170.2623 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) 66.1689 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) -55.273 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.3509 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 0.5406 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.5116 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -179.597 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.4892 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) -1.3257 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.3727 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 178.8123 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -0.2828 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -179.9921 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 179.8259 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 0.1166 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.092 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.7802 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.6163 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) -0.0719 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.2294 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.6669 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.9178 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.0215 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.0054 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.1774 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) 179.902 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) 0.7191 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) -178.9979 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) 1.0872 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) 0.6145 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) -179.3004 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) 179.2054 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) -1.8349 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) -0.4064 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) 178.5534 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.3707 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) -179.9519 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) 179.5442 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) -0.037 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) -0.0895 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) -179.6741 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) 179.4901 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) -0.0944 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) 0.2957 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) -179.4717 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) 179.8803 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) 0.1129 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) -0.0453 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -179.0005 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) 179.7227 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) 0.7675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126101 0.078985 -0.074444 2 6 0 0.178418 -0.122980 1.457289 3 6 0 1.581539 -0.160898 2.021767 4 6 0 2.074900 0.915948 2.758497 5 6 0 3.369511 0.894184 3.269712 6 6 0 4.185169 -0.211700 3.053439 7 6 0 3.698562 -1.295095 2.325526 8 6 0 2.406127 -1.269832 1.813496 9 1 0 2.028584 -2.120884 1.259583 10 1 0 4.326963 -2.161998 2.158039 11 1 0 5.192003 -0.232649 3.453293 12 1 0 3.737773 1.738672 3.840109 13 1 0 1.442862 1.779687 2.932833 14 8 0 -0.524366 -1.359388 1.676896 15 1 0 -0.665935 -1.474102 2.624023 16 1 0 -0.378347 0.698161 1.921053 17 6 0 0.679239 1.415639 -0.512200 18 6 0 1.951457 1.504369 -1.075691 19 6 0 2.473972 2.735614 -1.461533 20 6 0 1.722991 3.894461 -1.293990 21 6 0 0.447377 3.813921 -0.740697 22 6 0 -0.070402 2.583110 -0.352200 23 1 0 -1.069007 2.523248 0.062577 24 1 0 -0.146867 4.711531 -0.615053 25 1 0 2.125273 4.853494 -1.598350 26 1 0 3.464132 2.787221 -1.898707 27 1 0 2.538998 0.604071 -1.215817 28 8 0 -1.228460 -0.026760 -0.513359 29 1 0 -1.612999 -0.769689 -0.026085 30 1 0 0.722693 -0.720578 -0.530721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545876 0.000000 3 C 2.563190 1.512885 0.000000 4 C 3.538909 2.523719 1.394910 0.000000 5 C 4.729443 3.808224 2.422273 1.392060 0.000000 6 C 5.132658 4.313886 2.801039 2.410770 1.391061 7 C 4.517791 3.810394 2.420839 2.777130 2.406803 8 C 3.253020 2.530778 1.397519 2.404241 2.780582 9 H 3.199765 2.730169 2.149958 3.386921 3.863849 10 H 5.258633 4.675368 3.400048 3.860840 3.390100 11 H 6.181052 5.397415 3.884568 3.393869 2.150566 12 H 5.578750 4.670394 3.400599 2.147534 1.083573 13 H 3.697291 2.719594 2.148288 1.084394 2.146992 14 O 2.357798 1.439040 2.447478 3.619834 4.772622 15 H 3.212650 1.974773 2.671770 3.639038 4.723400 16 H 2.149384 1.095143 2.142260 2.601378 3.987950 17 C 1.511369 2.548933 3.117788 3.590964 4.670368 18 C 2.523121 3.493983 3.536128 3.881040 4.611478 19 C 3.807124 4.686219 4.617314 4.612926 5.155340 20 C 4.312216 5.108334 5.240247 5.041630 5.704390 21 C 3.807474 4.516932 4.971591 4.826121 5.757353 22 C 2.527133 3.264825 3.986754 4.130156 5.272923 23 H 2.724238 3.240958 4.250700 4.442471 5.713143 24 H 4.671964 5.270001 5.803513 5.542882 6.482935 25 H 5.395824 6.155686 6.208463 5.872727 6.397053 26 H 4.669575 5.525206 5.254111 5.207799 5.505006 27 H 2.720389 3.639565 3.461770 4.013455 4.570983 28 O 1.427818 2.423225 3.786944 4.744041 6.025039 29 H 1.935731 2.414085 3.843097 4.918930 6.201302 30 H 1.097002 2.146053 2.750646 3.914797 4.904731 6 7 8 9 10 6 C 0.000000 7 C 1.392977 0.000000 8 C 2.412901 1.390397 0.000000 9 H 3.393193 2.146390 1.083350 0.000000 10 H 2.150699 1.083725 2.145759 2.468088 0.000000 11 H 1.083530 2.151979 3.394966 4.287775 2.479590 12 H 2.150108 3.391053 3.864135 4.947384 4.288558 13 H 3.391226 3.861513 3.388268 4.284541 4.945222 14 O 5.039025 4.272935 2.935041 2.696587 4.940756 15 H 5.031030 4.378354 3.183747 3.088763 5.061559 16 H 4.789136 4.556080 3.411432 3.765352 5.511499 17 C 5.258665 4.951473 3.950033 4.179348 5.765028 18 C 4.998408 4.738951 4.031168 4.312993 5.435281 19 C 5.656839 5.664631 5.174361 5.584659 6.365647 20 C 6.467072 6.628369 6.065729 6.542056 7.441630 21 C 6.676240 6.787781 6.017072 6.459353 7.691909 22 C 6.125294 6.034549 5.066419 5.397328 6.939320 23 H 6.635628 6.513862 5.434126 5.709278 7.447078 24 H 7.514158 7.714524 6.942070 7.411393 8.657401 25 H 7.179032 7.461715 7.015319 7.537843 8.256817 26 H 5.834139 5.879150 5.599956 6.010415 6.457277 27 H 4.647785 4.182408 3.564534 3.716653 4.714961 28 O 6.485648 5.826104 4.491069 4.258758 6.523675 29 H 6.588897 5.832565 4.448323 4.091430 6.480129 30 H 5.009381 4.164615 2.937853 2.621335 4.722063 11 12 13 14 15 11 H 0.000000 12 H 2.480024 0.000000 13 H 4.286774 2.468085 0.000000 14 O 6.091141 5.695901 3.911669 0.000000 15 H 6.045191 5.585107 3.889670 0.964495 0.000000 16 H 5.851750 4.659172 2.347382 2.077124 2.301217 17 C 6.229529 5.329313 3.547381 3.733843 4.471687 18 C 5.833530 5.235543 4.050029 4.680548 5.423090 19 C 6.352463 5.540621 4.613831 5.967311 6.653757 20 C 7.183577 5.921633 4.734636 6.440474 7.062525 21 C 7.515036 6.009754 4.315545 5.792423 6.365845 22 C 7.078360 5.726319 3.704984 4.457197 5.066905 23 H 7.634931 6.163638 3.885967 4.239990 4.764690 24 H 8.336659 6.616402 4.869338 6.500122 7.001649 25 H 7.796973 6.471407 5.517753 7.506512 8.102946 26 H 6.383499 5.840235 5.333333 6.774025 7.461328 27 H 5.434991 5.318530 4.449144 4.648349 5.416158 28 O 7.549772 6.836146 4.719688 2.658733 3.500628 29 H 7.661758 7.061875 4.959113 2.105472 2.901068 30 H 6.007094 5.851732 4.331995 2.614728 3.528242 16 17 18 19 20 16 H 0.000000 17 C 2.748451 0.000000 18 C 3.880520 1.394250 0.000000 19 C 4.871224 2.421700 1.392070 0.000000 20 C 4.996845 2.800924 2.410891 1.391032 0.000000 21 C 4.180274 2.420274 2.776420 2.406125 1.392771 22 C 2.969098 1.396621 2.403130 2.779877 2.413062 23 H 2.694788 2.147912 3.384814 3.862733 3.393486 24 H 4.753162 3.399402 3.860187 3.389627 2.150564 25 H 5.993421 3.884531 3.394117 2.150751 1.083609 26 H 5.806840 3.399893 2.147383 1.083606 2.150171 27 H 4.284823 2.147655 1.084147 2.146643 3.390965 28 O 2.678537 2.391617 3.573856 4.715691 4.969550 29 H 2.733183 3.204110 4.356416 5.572341 5.872879 30 H 3.039129 2.136740 2.599470 3.984803 4.783489 21 22 23 24 25 21 C 0.000000 22 C 1.390655 0.000000 23 H 2.147209 1.082975 0.000000 24 H 1.083797 2.145953 2.469435 0.000000 25 H 2.152119 3.395368 4.288606 2.479847 0.000000 26 H 3.390562 3.863454 4.946278 4.288362 2.480372 27 H 3.860537 3.386945 4.281965 4.944291 4.286618 28 O 4.196539 2.859805 2.619096 4.861233 6.020100 29 H 5.075953 3.705025 3.338745 5.704401 6.933028 30 H 4.547700 3.402238 3.752945 5.501914 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467460 0.000000 28 O 5.644298 3.883958 0.000000 29 H 6.475769 4.532301 0.968116 0.000000 30 H 4.657417 2.350110 2.070914 2.390089 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 0.605941 1.470493 -0.508094 2 6 0 -0.579174 1.465711 0.484485 3 6 0 -1.518299 0.292457 0.310304 4 6 0 -1.526754 -0.748326 1.238998 5 6 0 -2.378414 -1.837697 1.078453 6 6 0 -3.237935 -1.894693 -0.013805 7 6 0 -3.242144 -0.856330 -0.942337 8 6 0 -2.388554 0.229337 -0.781360 9 1 0 -2.405774 1.040247 -1.499535 10 1 0 -3.913137 -0.891960 -1.792607 11 1 0 -3.904357 -2.739795 -0.139188 12 1 0 -2.372975 -2.638042 1.808897 13 1 0 -0.861014 -0.708247 2.094039 14 8 0 -1.239811 2.723414 0.255189 15 1 0 -1.900179 2.859531 0.944854 16 1 0 -0.164984 1.452939 1.498201 17 6 0 1.534363 0.292258 -0.323619 18 6 0 1.489122 -0.788415 -1.203410 19 6 0 2.327606 -1.885376 -1.025978 20 6 0 3.228950 -1.909147 0.033260 21 6 0 3.287548 -0.829690 0.911411 22 6 0 2.445740 0.262964 0.734248 23 1 0 2.506066 1.107120 1.409967 24 1 0 3.993269 -0.837461 1.733916 25 1 0 3.886436 -2.759482 0.170566 26 1 0 2.280466 -2.716878 -1.719220 27 1 0 0.794068 -0.772893 -2.035296 28 8 0 1.351065 2.676785 -0.339829 29 1 0 0.698972 3.384195 -0.232152 30 1 0 0.185145 1.437847 -1.520654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353458 0.4274222 0.3175018 ********************************************************************** 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 -- -19.14322 -19.12742 -10.23883 -10.23441 -10.18806 Alpha occ. eigenvalues -- -10.18519 -10.18062 -10.18031 -10.17992 -10.17946 Alpha occ. eigenvalues -- -10.17924 -10.17737 -10.17720 -10.17681 -10.17635 Alpha occ. eigenvalues -- -10.17573 -1.05197 -1.02121 -0.87028 -0.86426 Alpha occ. eigenvalues -- -0.79527 -0.76435 -0.75601 -0.75274 -0.71428 Alpha occ. eigenvalues -- -0.65032 -0.61925 -0.61339 -0.60412 -0.58069 Alpha occ. eigenvalues -- -0.54613 -0.52689 -0.51759 -0.50498 -0.48145 Alpha occ. eigenvalues -- -0.46616 -0.45842 -0.45408 -0.44141 -0.42991 Alpha occ. eigenvalues -- -0.42780 -0.42426 -0.41907 -0.38455 -0.38145 Alpha occ. eigenvalues -- -0.37262 -0.36992 -0.35748 -0.35013 -0.34893 Alpha occ. eigenvalues -- -0.33866 -0.30655 -0.29190 -0.26459 -0.26150 Alpha occ. eigenvalues -- -0.25698 -0.25557 Alpha virt. eigenvalues -- -0.02807 -0.02227 -0.02151 -0.01847 -0.00169 Alpha virt. eigenvalues -- 0.00731 0.01231 0.01578 0.02964 0.03257 Alpha virt. eigenvalues -- 0.03713 0.03848 0.04990 0.05373 0.06027 Alpha virt. eigenvalues -- 0.06140 0.06527 0.07096 0.07307 0.08382 Alpha virt. eigenvalues -- 0.08760 0.09435 0.09962 0.10948 0.11047 Alpha virt. eigenvalues -- 0.11643 0.11727 0.11947 0.12089 0.12617 Alpha virt. eigenvalues -- 0.12692 0.14112 0.14378 0.14625 0.14958 Alpha virt. eigenvalues -- 0.15533 0.15648 0.15883 0.16203 0.16543 Alpha virt. eigenvalues -- 0.16793 0.17406 0.17827 0.18163 0.18493 Alpha virt. eigenvalues -- 0.18727 0.19337 0.19700 0.19917 0.20529 Alpha virt. eigenvalues -- 0.20625 0.20871 0.21016 0.21061 0.21514 Alpha virt. eigenvalues -- 0.21750 0.21937 0.22320 0.22595 0.23305 Alpha virt. eigenvalues -- 0.23432 0.23628 0.23996 0.24575 0.24807 Alpha virt. eigenvalues -- 0.25188 0.25472 0.25731 0.26022 0.26304 Alpha virt. eigenvalues -- 0.26807 0.27225 0.27517 0.27720 0.28138 Alpha virt. eigenvalues -- 0.28533 0.29952 0.30297 0.31081 0.31282 Alpha virt. eigenvalues -- 0.31840 0.32147 0.32624 0.32795 0.33090 Alpha virt. eigenvalues -- 0.33549 0.34018 0.34965 0.35899 0.36268 Alpha virt. eigenvalues -- 0.37124 0.37694 0.38537 0.40091 0.40429 Alpha virt. eigenvalues -- 0.42346 0.45198 0.46142 0.47002 0.49117 Alpha virt. eigenvalues -- 0.49698 0.50108 0.50790 0.51193 0.51625 Alpha virt. eigenvalues -- 0.51814 0.52234 0.52922 0.53220 0.53774 Alpha virt. eigenvalues -- 0.54041 0.54624 0.55498 0.55808 0.56332 Alpha virt. eigenvalues -- 0.56856 0.57573 0.58042 0.58708 0.58962 Alpha virt. eigenvalues -- 0.59274 0.61014 0.61283 0.62530 0.63040 Alpha virt. eigenvalues -- 0.63200 0.63758 0.64220 0.64595 0.64901 Alpha virt. eigenvalues -- 0.65107 0.65872 0.66084 0.66607 0.67462 Alpha virt. eigenvalues -- 0.68080 0.68376 0.69345 0.69516 0.70024 Alpha virt. eigenvalues -- 0.70762 0.71627 0.72130 0.72384 0.73438 Alpha virt. eigenvalues -- 0.73608 0.74291 0.76019 0.76630 0.77132 Alpha virt. eigenvalues -- 0.77737 0.78236 0.78557 0.78995 0.79998 Alpha virt. eigenvalues -- 0.80241 0.80726 0.80935 0.81527 0.81659 Alpha virt. eigenvalues -- 0.82478 0.83320 0.83672 0.83770 0.84179 Alpha virt. eigenvalues -- 0.84974 0.85488 0.85966 0.86348 0.87919 Alpha virt. eigenvalues -- 0.89262 0.90192 0.93241 0.93561 0.94800 Alpha virt. eigenvalues -- 0.98153 0.99253 1.00003 1.00491 1.02307 Alpha virt. eigenvalues -- 1.03432 1.04542 1.05709 1.06367 1.10772 Alpha virt. eigenvalues -- 1.11651 1.12548 1.13040 1.13468 1.14792 Alpha virt. eigenvalues -- 1.16076 1.17092 1.18028 1.18921 1.19494 Alpha virt. eigenvalues -- 1.19892 1.21377 1.22367 1.22572 1.23097 Alpha virt. eigenvalues -- 1.24102 1.24721 1.26231 1.27040 1.27966 Alpha virt. eigenvalues -- 1.29206 1.30457 1.31992 1.32560 1.33345 Alpha virt. eigenvalues -- 1.33792 1.34144 1.34654 1.35468 1.36044 Alpha virt. eigenvalues -- 1.36574 1.37371 1.38060 1.39495 1.40205 Alpha virt. eigenvalues -- 1.40842 1.42021 1.43926 1.46674 1.47320 Alpha virt. eigenvalues -- 1.48177 1.48863 1.50003 1.51139 1.52814 Alpha virt. eigenvalues -- 1.53876 1.54673 1.54880 1.55797 1.56628 Alpha virt. eigenvalues -- 1.57670 1.58207 1.59873 1.62227 1.62928 Alpha virt. eigenvalues -- 1.64024 1.64965 1.65102 1.67012 1.67662 Alpha virt. eigenvalues -- 1.68774 1.69029 1.71951 1.73126 1.76371 Alpha virt. eigenvalues -- 1.77340 1.78383 1.79863 1.80197 1.80999 Alpha virt. eigenvalues -- 1.85927 1.87844 1.91465 1.92646 1.93947 Alpha virt. eigenvalues -- 1.94792 1.96509 1.98435 2.00946 2.02533 Alpha virt. eigenvalues -- 2.05896 2.09358 2.12307 2.14856 2.16253 Alpha virt. eigenvalues -- 2.18513 2.19799 2.21431 2.24050 2.25036 Alpha virt. eigenvalues -- 2.29814 2.33299 2.33830 2.34488 2.34833 Alpha virt. eigenvalues -- 2.35473 2.37409 2.39515 2.40957 2.43183 Alpha virt. eigenvalues -- 2.47500 2.49788 2.54123 2.59855 2.60292 Alpha virt. eigenvalues -- 2.62147 2.66209 2.66747 2.67061 2.67664 Alpha virt. eigenvalues -- 2.68662 2.70008 2.72415 2.74036 2.74424 Alpha virt. eigenvalues -- 2.75026 2.76164 2.77066 2.77742 2.78512 Alpha virt. eigenvalues -- 2.79456 2.81372 2.84025 2.84517 2.84621 Alpha virt. eigenvalues -- 2.85269 2.87768 2.89748 2.91364 2.92641 Alpha virt. eigenvalues -- 2.93086 2.94083 2.96945 2.97674 2.98570 Alpha virt. eigenvalues -- 3.00589 3.01975 3.03938 3.05107 3.07092 Alpha virt. eigenvalues -- 3.09243 3.11356 3.12315 3.13000 3.14262 Alpha virt. eigenvalues -- 3.15854 3.17754 3.18393 3.20163 3.20548 Alpha virt. eigenvalues -- 3.23143 3.23904 3.25768 3.27285 3.27821 Alpha virt. eigenvalues -- 3.29109 3.29868 3.30180 3.30505 3.31782 Alpha virt. eigenvalues -- 3.33066 3.33690 3.33977 3.36375 3.37797 Alpha virt. eigenvalues -- 3.38671 3.40076 3.41613 3.43780 3.44762 Alpha virt. eigenvalues -- 3.46292 3.47416 3.48429 3.49928 3.50833 Alpha virt. eigenvalues -- 3.53071 3.54253 3.56492 3.57298 3.57422 Alpha virt. eigenvalues -- 3.58125 3.58402 3.58899 3.59436 3.59967 Alpha virt. eigenvalues -- 3.61484 3.63209 3.63766 3.64541 3.65403 Alpha virt. eigenvalues -- 3.65536 3.68321 3.69969 3.70626 3.70813 Alpha virt. eigenvalues -- 3.73542 3.74570 3.74833 3.75380 3.76320 Alpha virt. eigenvalues -- 3.77201 3.77915 3.78514 3.80265 3.81033 Alpha virt. eigenvalues -- 3.82975 3.83724 3.86642 3.89686 3.90709 Alpha virt. eigenvalues -- 3.91409 3.92989 3.93628 3.93650 3.94052 Alpha virt. eigenvalues -- 3.94819 3.95246 3.97553 3.98608 4.00410 Alpha virt. eigenvalues -- 4.03952 4.05135 4.10397 4.11553 4.12091 Alpha virt. eigenvalues -- 4.18006 4.21181 4.25054 4.34467 4.41887 Alpha virt. eigenvalues -- 4.53582 4.54399 4.58180 4.59050 4.65135 Alpha virt. eigenvalues -- 4.68769 4.83050 4.83548 4.89991 4.90848 Alpha virt. eigenvalues -- 5.12977 5.16677 5.29639 5.30181 5.45963 Alpha virt. eigenvalues -- 5.52339 5.80724 5.83550 6.90091 6.92682 Alpha virt. eigenvalues -- 7.00484 7.04350 7.07018 7.10760 7.16240 Alpha virt. eigenvalues -- 7.26014 7.35891 7.38285 23.69701 23.69844 Alpha virt. eigenvalues -- 23.88602 23.97563 24.00397 24.00989 24.05053 Alpha virt. eigenvalues -- 24.05853 24.10116 24.11490 24.12352 24.12683 Alpha virt. eigenvalues -- 24.15883 24.19793 49.99889 50.02793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.780544 -0.199505 -0.749760 -0.091942 0.104257 -0.097656 2 C -0.199505 11.294193 -4.193001 0.755351 -0.303214 0.096908 3 C -0.749760 -4.193001 11.458283 -1.628295 0.333332 -0.872362 4 C -0.091942 0.755351 -1.628295 9.273260 -0.295103 0.386027 5 C 0.104257 -0.303214 0.333332 -0.295103 6.330659 0.097914 6 C -0.097656 0.096908 -0.872362 0.386027 0.097914 5.581168 7 C 0.136868 -1.261720 1.021383 -0.706294 0.725321 0.167753 8 C -0.257395 0.868678 -1.352316 -1.753120 -1.047847 0.351498 9 H -0.011052 0.007746 -0.074242 0.044779 -0.015638 0.028673 10 H 0.000644 0.001170 0.038687 -0.006482 0.025488 -0.088073 11 H -0.000034 0.000973 -0.006914 0.029553 -0.081016 0.455595 12 H -0.000017 0.004980 0.014296 -0.046460 0.439829 -0.080311 13 H -0.006403 -0.049558 -0.062027 0.476240 -0.054720 0.025826 14 O -0.016906 0.297669 -0.134962 -0.030793 -0.010255 0.003039 15 H -0.037405 -0.011273 0.124618 0.024170 -0.003217 -0.000700 16 H -0.124780 0.342428 -0.012755 0.037022 0.029673 -0.000795 17 C -4.187108 -0.965484 0.669804 -0.316248 -0.138393 0.061726 18 C -0.004448 -0.911989 0.451525 -0.272345 0.128662 -0.019486 19 C -0.015320 0.113169 -0.127123 0.109097 -0.002952 -0.005122 20 C 0.027421 -0.099049 0.075142 -0.008764 -0.000533 -0.005467 21 C -0.713661 0.140488 -0.012651 0.032555 0.033567 0.007279 22 C 0.987763 0.444095 -0.059337 0.218281 -0.110612 0.006625 23 H -0.007383 -0.012015 0.011380 -0.004203 -0.001046 0.000028 24 H 0.000870 0.000997 -0.001444 0.000717 0.000367 0.000016 25 H 0.002469 0.000067 0.000064 -0.000442 0.000188 -0.000015 26 H 0.002458 -0.000506 0.000789 -0.000914 0.000193 0.000133 27 H -0.033514 0.004356 -0.002070 -0.006625 0.001569 -0.000665 28 O 0.171047 -0.175329 0.073097 -0.014434 0.000323 0.000542 29 H 0.185780 -0.018416 -0.007530 0.014497 0.000485 -0.000043 30 H 0.457962 -0.052255 0.040564 0.014004 0.001005 0.001020 7 8 9 10 11 12 1 C 0.136868 -0.257395 -0.011052 0.000644 -0.000034 -0.000017 2 C -1.261720 0.868678 0.007746 0.001170 0.000973 0.004980 3 C 1.021383 -1.352316 -0.074242 0.038687 -0.006914 0.014296 4 C -0.706294 -1.753120 0.044779 -0.006482 0.029553 -0.046460 5 C 0.725321 -1.047847 -0.015638 0.025488 -0.081016 0.439829 6 C 0.167753 0.351498 0.028673 -0.088073 0.455595 -0.080311 7 C 7.430329 -1.683673 -0.097976 0.451009 -0.086742 0.030390 8 C -1.683673 10.847837 0.454353 -0.081436 0.029762 -0.021161 9 H -0.097976 0.454353 0.545257 -0.005438 -0.000382 0.000089 10 H 0.451009 -0.081436 -0.005438 0.570111 -0.005222 -0.000383 11 H -0.086742 0.029762 -0.000382 -0.005222 0.570619 -0.005214 12 H 0.030390 -0.021161 0.000089 -0.000383 -0.005214 0.569262 13 H -0.000171 -0.005331 -0.000379 0.000095 -0.000401 -0.005278 14 O 0.082338 -0.054440 0.001285 0.000091 0.000000 0.000023 15 H -0.004657 -0.074874 -0.000288 -0.000001 -0.000002 0.000000 16 H 0.011432 -0.032732 -0.000267 0.000025 -0.000003 -0.000048 17 C -0.216026 0.516363 0.014566 -0.001425 0.000124 0.000171 18 C 0.233374 0.005809 -0.008111 0.000807 -0.000375 -0.000503 19 C 0.022510 -0.125273 -0.001294 0.000475 0.000138 -0.000069 20 C 0.012987 -0.005496 -0.000115 0.000022 -0.000004 0.000132 21 C -0.002536 -0.002901 0.000080 0.000001 -0.000003 -0.000084 22 C -0.059139 0.011452 0.000374 -0.000304 0.000014 0.000208 23 H -0.000076 0.000648 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000003 -0.000265 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000003 0.000009 0.000000 0.000000 0.000000 -0.000000 26 H -0.000079 0.000138 0.000000 0.000000 -0.000000 0.000001 27 H -0.001461 0.010426 -0.000088 0.000003 0.000003 -0.000001 28 O 0.002685 0.042981 -0.000345 -0.000002 0.000000 -0.000001 29 H -0.002242 -0.026417 -0.000016 0.000000 0.000000 -0.000000 30 H 0.028469 -0.015056 0.000699 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.006403 -0.016906 -0.037405 -0.124780 -4.187108 -0.004448 2 C -0.049558 0.297669 -0.011273 0.342428 -0.965484 -0.911989 3 C -0.062027 -0.134962 0.124618 -0.012755 0.669804 0.451525 4 C 0.476240 -0.030793 0.024170 0.037022 -0.316248 -0.272345 5 C -0.054720 -0.010255 -0.003217 0.029673 -0.138393 0.128662 6 C 0.025826 0.003039 -0.000700 -0.000795 0.061726 -0.019486 7 C -0.000171 0.082338 -0.004657 0.011432 -0.216026 0.233374 8 C -0.005331 -0.054440 -0.074874 -0.032732 0.516363 0.005809 9 H -0.000379 0.001285 -0.000288 -0.000267 0.014566 -0.008111 10 H 0.000095 0.000091 -0.000001 0.000025 -0.001425 0.000807 11 H -0.000401 0.000000 -0.000002 -0.000003 0.000124 -0.000375 12 H -0.005278 0.000023 0.000000 -0.000048 0.000171 -0.000503 13 H 0.563668 0.000343 0.000245 0.008134 0.010728 -0.006468 14 O 0.000343 8.144592 0.238628 -0.054247 -0.027604 0.016013 15 H 0.000245 0.238628 0.435439 -0.003816 0.008524 -0.002597 16 H 0.008134 -0.054247 -0.003816 0.597139 0.093538 0.036284 17 C 0.010728 -0.027604 0.008524 0.093538 12.560760 -0.812893 18 C -0.006468 0.016013 -0.002597 0.036284 -0.812893 9.386650 19 C 0.002218 -0.001229 -0.000386 -0.000891 0.433251 -0.318683 20 C -0.001219 0.000384 0.000079 0.000982 -0.802474 0.422024 21 C -0.000170 -0.003878 0.000179 0.007417 0.582773 -0.456903 22 C 0.003590 0.005087 0.005577 -0.054150 -2.352683 -2.134599 23 H -0.000077 -0.000493 0.000046 0.001594 -0.027971 0.058854 24 H 0.000002 -0.000003 0.000000 0.000010 0.036779 -0.010402 25 H 0.000003 0.000000 -0.000000 -0.000000 -0.008377 0.028025 26 H -0.000001 -0.000000 0.000000 0.000002 0.015831 -0.049755 27 H -0.000048 -0.000217 0.000004 -0.000039 -0.077190 0.484418 28 O -0.000161 -0.022706 0.002743 0.004994 0.090012 0.037358 29 H 0.000026 0.016047 -0.002362 -0.000124 -0.137576 0.002228 30 H -0.000013 0.000841 -0.000211 0.006922 -0.126461 0.028480 19 20 21 22 23 24 1 C -0.015320 0.027421 -0.713661 0.987763 -0.007383 0.000870 2 C 0.113169 -0.099049 0.140488 0.444095 -0.012015 0.000997 3 C -0.127123 0.075142 -0.012651 -0.059337 0.011380 -0.001444 4 C 0.109097 -0.008764 0.032555 0.218281 -0.004203 0.000717 5 C -0.002952 -0.000533 0.033567 -0.110612 -0.001046 0.000367 6 C -0.005122 -0.005467 0.007279 0.006625 0.000028 0.000016 7 C 0.022510 0.012987 -0.002536 -0.059139 -0.000076 0.000003 8 C -0.125273 -0.005496 -0.002901 0.011452 0.000648 -0.000265 9 H -0.001294 -0.000115 0.000080 0.000374 -0.000000 -0.000000 10 H 0.000475 0.000022 0.000001 -0.000304 -0.000000 -0.000000 11 H 0.000138 -0.000004 -0.000003 0.000014 -0.000000 0.000000 12 H -0.000069 0.000132 -0.000084 0.000208 0.000000 0.000000 13 H 0.002218 -0.001219 -0.000170 0.003590 -0.000077 0.000002 14 O -0.001229 0.000384 -0.003878 0.005087 -0.000493 -0.000003 15 H -0.000386 0.000079 0.000179 0.005577 0.000046 0.000000 16 H -0.000891 0.000982 0.007417 -0.054150 0.001594 0.000010 17 C 0.433251 -0.802474 0.582773 -2.352683 -0.027971 0.036779 18 C -0.318683 0.422024 -0.456903 -2.134599 0.058854 -0.010402 19 C 6.018281 0.074768 0.412751 -0.698988 -0.014838 0.027172 20 C 0.074768 5.497709 0.176193 0.378700 0.027596 -0.087208 21 C 0.412751 0.176193 6.338111 -0.649846 -0.093555 0.452338 22 C -0.698988 0.378700 -0.649846 10.309269 0.406919 -0.080110 23 H -0.014838 0.027596 -0.093555 0.406919 0.548001 -0.005467 24 H 0.027172 -0.087208 0.452338 -0.080110 -0.005467 0.572944 25 H -0.082933 0.456633 -0.091314 0.036037 -0.000392 -0.005249 26 H 0.440562 -0.077564 0.029427 -0.019746 0.000090 -0.000391 27 H -0.056521 0.026394 -0.004305 -0.010081 -0.000372 0.000097 28 O -0.020598 0.000163 0.047072 -0.131583 -0.001094 0.000085 29 H 0.002223 0.000253 -0.012620 0.032535 -0.000804 -0.000003 30 H 0.019176 -0.002600 -0.005622 -0.046328 -0.000213 0.000024 25 26 27 28 29 30 1 C 0.002469 0.002458 -0.033514 0.171047 0.185780 0.457962 2 C 0.000067 -0.000506 0.004356 -0.175329 -0.018416 -0.052255 3 C 0.000064 0.000789 -0.002070 0.073097 -0.007530 0.040564 4 C -0.000442 -0.000914 -0.006625 -0.014434 0.014497 0.014004 5 C 0.000188 0.000193 0.001569 0.000323 0.000485 0.001005 6 C -0.000015 0.000133 -0.000665 0.000542 -0.000043 0.001020 7 C 0.000003 -0.000079 -0.001461 0.002685 -0.002242 0.028469 8 C 0.000009 0.000138 0.010426 0.042981 -0.026417 -0.015056 9 H 0.000000 0.000000 -0.000088 -0.000345 -0.000016 0.000699 10 H 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000003 11 H 0.000000 -0.000000 0.000003 0.000000 0.000000 0.000000 12 H -0.000000 0.000001 -0.000001 -0.000001 -0.000000 0.000000 13 H 0.000003 -0.000001 -0.000048 -0.000161 0.000026 -0.000013 14 O 0.000000 -0.000000 -0.000217 -0.022706 0.016047 0.000841 15 H -0.000000 0.000000 0.000004 0.002743 -0.002362 -0.000211 16 H -0.000000 0.000002 -0.000039 0.004994 -0.000124 0.006922 17 C -0.008377 0.015831 -0.077190 0.090012 -0.137576 -0.126461 18 C 0.028025 -0.049755 0.484418 0.037358 0.002228 0.028480 19 C -0.082933 0.440562 -0.056521 -0.020598 0.002223 0.019176 20 C 0.456633 -0.077564 0.026394 0.000163 0.000253 -0.002600 21 C -0.091314 0.029427 -0.004305 0.047072 -0.012620 -0.005622 22 C 0.036037 -0.019746 -0.010081 -0.131583 0.032535 -0.046328 23 H -0.000392 0.000090 -0.000372 -0.001094 -0.000804 -0.000213 24 H -0.005249 -0.000391 0.000097 0.000085 -0.000003 0.000024 25 H 0.573085 -0.005260 -0.000409 0.000006 0.000000 -0.000002 26 H -0.005260 0.571551 -0.005440 0.000024 -0.000001 -0.000051 27 H -0.000409 -0.005440 0.565203 0.000814 -0.000173 0.007243 28 O 0.000006 0.000024 0.000814 8.097635 0.231525 -0.036071 29 H 0.000000 -0.000001 -0.000173 0.231525 0.462946 -0.006789 30 H -0.000002 -0.000051 0.007243 -0.036071 -0.006789 0.593268 Mulliken charges: 1 1 C -0.303795 2 C -0.119956 3 C 0.983825 4 C -0.233092 5 C -0.188287 6 C -0.101076 7 C -0.234063 8 C -0.600223 9 H 0.117732 10 H 0.100131 11 H 0.099530 12 H 0.100147 13 H 0.101307 14 O -0.448648 15 H 0.301533 16 H 0.107049 17 C 1.102963 18 C -0.310956 19 C -0.203572 20 C -0.087091 21 C -0.210186 22 C -0.439019 23 H 0.114840 24 H 0.098122 25 H 0.097805 26 H 0.098511 27 H 0.098687 28 O -0.400781 29 H 0.266570 30 H 0.091991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211804 2 C -0.012907 3 C 0.983825 4 C -0.131784 5 C -0.088139 6 C -0.001545 7 C -0.133932 8 C -0.482491 14 O -0.147115 17 C 1.102963 18 C -0.212270 19 C -0.105062 20 C 0.010715 21 C -0.112064 22 C -0.324179 28 O -0.134211 Electronic spatial extent (au): = 3612.0128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5237 Y= -1.4922 Z= 1.4733 Tot= 3.2812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3958 YY= -92.0736 ZZ= -88.5745 XY= -6.2990 XZ= 4.0861 YZ= 4.3709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7145 YY= -0.3923 ZZ= 3.1068 XY= -6.2990 XZ= 4.0861 YZ= 4.3709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7790 YYY= 12.6277 ZZZ= 2.5043 XYY= -18.5143 XXY= -21.5626 XXZ= 8.4860 XZZ= -5.7663 YZZ= 8.8600 YYZ= 12.1140 XYZ= -0.4833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2950.4942 YYYY= -1420.4603 ZZZZ= -502.5057 XXXY= -39.6917 XXXZ= 117.5043 YYYX= -44.3154 YYYZ= 34.2036 ZZZX= 17.1157 ZZZY= 6.8372 XXYY= -672.9654 XXZZ= -553.6138 YYZZ= -312.3126 XXYZ= 23.3435 YYXZ= -31.1049 ZZXY= -10.5712 N-N= 1.049992129157D+03 E-N=-3.713475363205D+03 KE= 6.896907340422D+02 B after Tr= -0.067841 0.045060 0.056865 Rot= 0.999751 0.014424 -0.000918 0.016978 Ang= 2.56 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,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,22,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=1.54587593 B2=1.51288464 B3=1.39490963 B4=1.39205954 B5=1.39106128 B6=1.39297732 B7=1.39039675 B8=1.0833496 B9=1.08372517 B10=1.08353005 B11=1.08357306 B12=1.08439395 B13=1.43904031 B14=0.96449492 B15=1.09514259 B16=1.51136911 B17=1.39425021 B18=1.39207046 B19=1.39103235 B20=1.39277077 B21=1.39065504 B22=1.08297454 B23=1.08379723 B24=1.08360946 B25=1.08360625 B26=1.08414696 B27=1.4278178 B28=0.9681164 B29=1.09700179 A1=113.8511631 A2=120.38048545 A3=120.71821138 A4=120.04258953 A5=119.65143584 A6=120.2002513 A7=119.8651256 A8=120.02314861 A9=120.18863524 A10=119.81475504 A11=119.58157274 A12=104.29610797 A13=108.88868422 A14=107.72406404 A15=112.96390611 A16=120.48378554 A17=120.71747176 A18=120.05380233 A19=119.61258398 A20=120.20986776 A21=119.9496295 A22=120.02231797 A23=120.20237779 A24=119.79702193 A25=119.59685401 A26=109.08807354 A27=106.19667975 A28=107.36731341 D1=106.94300087 D2=-179.35087552 D3=-0.282834 D4=-0.09196028 D5=0.2294129 D6=-179.17741798 D7=-179.66687493 D8=-179.78023483 D9=-179.99208072 D10=-179.59695591 D11=-122.35587451 D12=-170.26228888 D13=121.51593732 D14=-64.16654881 D15=103.10925281 D16=-178.99786194 D17=-0.37067961 D18=-0.08954649 D19=0.29569393 D20=-179.00046443 D21=-179.47167965 D22=-179.67406214 D23=-179.95185495 D24=-179.3004354 D25=174.59428549 D26=-41.77877672 D27=55.99689661 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\25-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C14H14O2 S,S-hydrobenzoin (PCM=chloroform)\\0,1\ C,0.1261009441,0.0789851109,-0.074443583\C,0.1784182666,-0.1229799466, 1.4572892264\C,1.5815387191,-0.1608976718,2.0217670121\C,2.0749004238, 0.9159478924,2.758496766\C,3.3695105255,0.8941835335,3.269711755\C,4.1 851687498,-0.211700387,3.0534390086\C,3.698562468,-1.2950946719,2.3255 262667\C,2.4061269389,-1.26983246,1.8134956584\H,2.028584473,-2.120884 1034,1.2595830775\H,4.3269631377,-2.1619976074,2.1580385366\H,5.192002 9009,-0.2326490823,3.4532933759\H,3.7377726778,1.7386719715,3.84010883 76\H,1.4428623435,1.7796867491,2.9328334861\O,-0.5243655146,-1.3593880 147,1.6768958176\H,-0.6659351515,-1.4741015488,2.624022685\H,-0.378347 4933,0.6981610855,1.9210527343\C,0.6792389177,1.4156391663,-0.51220024 31\C,1.9514569227,1.5043685587,-1.0756912249\C,2.4739720013,2.73561372 09,-1.4615325246\C,1.7229911287,3.8944614527,-1.2939895318\C,0.4473769 77,3.8139207165,-0.7406974315\C,-0.0704022318,2.5831095803,-0.35220021 88\H,-1.0690065063,2.5232475302,0.0625766934\H,-0.1468668193,4.7115309 922,-0.6150529635\H,2.1252725488,4.8534943399,-1.5983495771\H,3.464132 4877,2.7872214446,-1.8987068067\H,2.5389976065,0.6040711924,-1.2158169 639\O,-1.2284600087,-0.0267596482,-0.5133585571\H,-1.6129991221,-0.769 6885323,-0.0260848134\H,0.722693053,-0.720578487,-0.5307207422\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-692.5775076\RMSD=6.603e-09\RMSF=2.031 e-06\Dipole=0.6308642,0.0155765,1.1261673\Quadrupole=0.0479913,3.18643 59,-3.2344272,-0.8430713,-5.8763301,-0.9577348\PG=C01 [X(C14H14O2)]\\@ The archive entry for this job was punched. THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 16 hours 12 minutes 48.4 seconds. Elapsed time: 0 days 1 hours 21 minutes 24.9 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 10:01:40 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-13362/632817/Gau-7913.chk" ------------------------------------------ C14H14O2 S,S-hydrobenzoin (PCM=chloroform) ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1261009441,0.0789851109,-0.074443583 C,0,0.1784182666,-0.1229799466,1.4572892264 C,0,1.5815387191,-0.1608976718,2.0217670121 C,0,2.0749004238,0.9159478924,2.758496766 C,0,3.3695105255,0.8941835335,3.269711755 C,0,4.1851687498,-0.211700387,3.0534390086 C,0,3.698562468,-1.2950946719,2.3255262667 C,0,2.4061269389,-1.26983246,1.8134956584 H,0,2.028584473,-2.1208841034,1.2595830775 H,0,4.3269631377,-2.1619976074,2.1580385366 H,0,5.1920029009,-0.2326490823,3.4532933759 H,0,3.7377726778,1.7386719715,3.8401088376 H,0,1.4428623435,1.7796867491,2.9328334861 O,0,-0.5243655146,-1.3593880147,1.6768958176 H,0,-0.6659351515,-1.4741015488,2.624022685 H,0,-0.3783474933,0.6981610855,1.9210527343 C,0,0.6792389177,1.4156391663,-0.5122002431 C,0,1.9514569227,1.5043685587,-1.0756912249 C,0,2.4739720013,2.7356137209,-1.4615325246 C,0,1.7229911287,3.8944614527,-1.2939895318 C,0,0.447376977,3.8139207165,-0.7406974315 C,0,-0.0704022318,2.5831095803,-0.3522002188 H,0,-1.0690065063,2.5232475302,0.0625766934 H,0,-0.1468668193,4.7115309922,-0.6150529635 H,0,2.1252725488,4.8534943399,-1.5983495771 H,0,3.4641324877,2.7872214446,-1.8987068067 H,0,2.5389976065,0.6040711924,-1.2158169639 O,0,-1.2284600087,-0.0267596482,-0.5133585571 H,0,-1.6129991221,-0.7696885323,-0.0260848134 H,0,0.722693053,-0.720578487,-0.5307207422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5114 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4278 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5129 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.439 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3975 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3921 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3911 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.393 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3904 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9645 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.3943 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3966 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3921 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0841 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.391 calculate D2E/DX2 analytically ! ! R25 R(19,26) 1.0836 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3928 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3907 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0838 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.083 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.9681 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.9639 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.0881 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 107.3673 calculate D2E/DX2 analytically ! ! A4 A(17,1,28) 108.885 calculate D2E/DX2 analytically ! ! A5 A(17,1,30) 108.9715 calculate D2E/DX2 analytically ! ! A6 A(28,1,30) 109.5177 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.8512 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 104.2961 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 107.7241 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 111.9912 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.4084 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 109.3485 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.3805 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.7645 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.8548 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7182 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 119.5816 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 119.7001 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.0426 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.8148 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.142 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.6514 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 120.1886 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 120.1592 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.2003 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.0231 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.7765 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.5308 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.5991 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.8651 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.8887 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 120.4838 calculate D2E/DX2 analytically ! ! A33 A(1,17,22) 120.6416 calculate D2E/DX2 analytically ! ! A34 A(18,17,22) 118.8735 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.7175 calculate D2E/DX2 analytically ! ! A36 A(17,18,27) 119.5969 calculate D2E/DX2 analytically ! ! A37 A(19,18,27) 119.6856 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.0538 calculate D2E/DX2 analytically ! ! A39 A(18,19,26) 119.797 calculate D2E/DX2 analytically ! ! A40 A(20,19,26) 120.1478 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.6126 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 120.2024 calculate D2E/DX2 analytically ! ! A43 A(21,20,25) 120.1837 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 120.2099 calculate D2E/DX2 analytically ! ! A45 A(20,21,24) 120.0223 calculate D2E/DX2 analytically ! ! A46 A(22,21,24) 119.7674 calculate D2E/DX2 analytically ! ! A47 A(17,22,21) 120.5301 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 119.5121 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 119.9496 calculate D2E/DX2 analytically ! ! A50 A(1,28,29) 106.1967 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -64.1665 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) 173.4776 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 57.3494 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) 174.5943 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,14) 52.2384 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,16) -63.8898 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) 55.9969 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,14) -66.359 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,16) 177.5128 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 103.1093 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,22) -76.4962 calculate D2E/DX2 analytically ! ! D12 D(28,1,17,18) -135.5366 calculate D2E/DX2 analytically ! ! D13 D(28,1,17,22) 44.8579 calculate D2E/DX2 analytically ! ! D14 D(30,1,17,18) -16.1312 calculate D2E/DX2 analytically ! ! D15 D(30,1,17,22) 164.2633 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) -41.7788 calculate D2E/DX2 analytically ! ! D17 D(17,1,28,29) -165.47 calculate D2E/DX2 analytically ! ! D18 D(30,1,28,29) 75.4653 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 106.943 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -72.9168 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -135.0406 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,8) 45.0996 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) -13.6331 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,8) 166.5071 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,15) -170.2623 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,15) 66.1689 calculate D2E/DX2 analytically ! ! D27 D(16,2,14,15) -55.273 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -179.3509 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 0.5406 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) 0.5116 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,13) -179.597 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) 179.4892 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) -1.3257 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) -0.3727 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 178.8123 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -0.2828 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) -179.9921 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 179.8259 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) 0.1166 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -0.092 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) -179.7802 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,7) 179.6163 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,11) -0.0719 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) 0.2294 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) -179.6669 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) 179.9178 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) 0.0215 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,3) 0.0054 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) -179.1774 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,3) 179.902 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,9) 0.7191 calculate D2E/DX2 analytically ! ! D52 D(1,17,18,19) -178.9979 calculate D2E/DX2 analytically ! ! D53 D(1,17,18,27) 1.0872 calculate D2E/DX2 analytically ! ! D54 D(22,17,18,19) 0.6145 calculate D2E/DX2 analytically ! ! D55 D(22,17,18,27) -179.3004 calculate D2E/DX2 analytically ! ! D56 D(1,17,22,21) 179.2054 calculate D2E/DX2 analytically ! ! D57 D(1,17,22,23) -1.8349 calculate D2E/DX2 analytically ! ! D58 D(18,17,22,21) -0.4064 calculate D2E/DX2 analytically ! ! D59 D(18,17,22,23) 178.5534 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.3707 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,26) -179.9519 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,20) 179.5442 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,26) -0.037 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) -0.0895 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,25) -179.6741 calculate D2E/DX2 analytically ! ! D66 D(26,19,20,21) 179.4901 calculate D2E/DX2 analytically ! ! D67 D(26,19,20,25) -0.0944 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,22) 0.2957 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,24) -179.4717 calculate D2E/DX2 analytically ! ! D70 D(25,20,21,22) 179.8803 calculate D2E/DX2 analytically ! ! D71 D(25,20,21,24) 0.1129 calculate D2E/DX2 analytically ! ! D72 D(20,21,22,17) -0.0453 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,23) -179.0005 calculate D2E/DX2 analytically ! ! D74 D(24,21,22,17) 179.7227 calculate D2E/DX2 analytically ! ! D75 D(24,21,22,23) 0.7675 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 0.126101 0.078985 -0.074444 2 6 0 0.178418 -0.122980 1.457289 3 6 0 1.581539 -0.160898 2.021767 4 6 0 2.074900 0.915948 2.758497 5 6 0 3.369511 0.894184 3.269712 6 6 0 4.185169 -0.211700 3.053439 7 6 0 3.698562 -1.295095 2.325526 8 6 0 2.406127 -1.269832 1.813496 9 1 0 2.028584 -2.120884 1.259583 10 1 0 4.326963 -2.161998 2.158039 11 1 0 5.192003 -0.232649 3.453293 12 1 0 3.737773 1.738672 3.840109 13 1 0 1.442862 1.779687 2.932833 14 8 0 -0.524366 -1.359388 1.676896 15 1 0 -0.665935 -1.474102 2.624023 16 1 0 -0.378347 0.698161 1.921053 17 6 0 0.679239 1.415639 -0.512200 18 6 0 1.951457 1.504369 -1.075691 19 6 0 2.473972 2.735614 -1.461533 20 6 0 1.722991 3.894461 -1.293990 21 6 0 0.447377 3.813921 -0.740697 22 6 0 -0.070402 2.583110 -0.352200 23 1 0 -1.069007 2.523248 0.062577 24 1 0 -0.146867 4.711531 -0.615053 25 1 0 2.125273 4.853494 -1.598350 26 1 0 3.464132 2.787221 -1.898707 27 1 0 2.538998 0.604071 -1.215817 28 8 0 -1.228460 -0.026760 -0.513359 29 1 0 -1.612999 -0.769689 -0.026085 30 1 0 0.722693 -0.720578 -0.530721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545876 0.000000 3 C 2.563190 1.512885 0.000000 4 C 3.538909 2.523719 1.394910 0.000000 5 C 4.729443 3.808224 2.422273 1.392060 0.000000 6 C 5.132658 4.313886 2.801039 2.410770 1.391061 7 C 4.517791 3.810394 2.420839 2.777130 2.406803 8 C 3.253020 2.530778 1.397519 2.404241 2.780582 9 H 3.199765 2.730169 2.149958 3.386921 3.863849 10 H 5.258633 4.675368 3.400048 3.860840 3.390100 11 H 6.181052 5.397415 3.884568 3.393869 2.150566 12 H 5.578750 4.670394 3.400599 2.147534 1.083573 13 H 3.697291 2.719594 2.148288 1.084394 2.146992 14 O 2.357798 1.439040 2.447478 3.619834 4.772622 15 H 3.212650 1.974773 2.671770 3.639038 4.723400 16 H 2.149384 1.095143 2.142260 2.601378 3.987950 17 C 1.511369 2.548933 3.117788 3.590964 4.670368 18 C 2.523121 3.493983 3.536128 3.881040 4.611478 19 C 3.807124 4.686219 4.617314 4.612926 5.155340 20 C 4.312216 5.108334 5.240247 5.041630 5.704390 21 C 3.807474 4.516932 4.971591 4.826121 5.757353 22 C 2.527133 3.264825 3.986754 4.130156 5.272923 23 H 2.724238 3.240958 4.250700 4.442471 5.713143 24 H 4.671964 5.270001 5.803513 5.542882 6.482935 25 H 5.395824 6.155686 6.208463 5.872727 6.397053 26 H 4.669575 5.525206 5.254111 5.207799 5.505006 27 H 2.720389 3.639565 3.461770 4.013455 4.570983 28 O 1.427818 2.423225 3.786944 4.744041 6.025039 29 H 1.935731 2.414085 3.843097 4.918930 6.201302 30 H 1.097002 2.146053 2.750646 3.914797 4.904731 6 7 8 9 10 6 C 0.000000 7 C 1.392977 0.000000 8 C 2.412901 1.390397 0.000000 9 H 3.393193 2.146390 1.083350 0.000000 10 H 2.150699 1.083725 2.145759 2.468088 0.000000 11 H 1.083530 2.151979 3.394966 4.287775 2.479590 12 H 2.150108 3.391053 3.864135 4.947384 4.288558 13 H 3.391226 3.861513 3.388268 4.284541 4.945222 14 O 5.039025 4.272935 2.935041 2.696587 4.940756 15 H 5.031030 4.378354 3.183747 3.088763 5.061559 16 H 4.789136 4.556080 3.411432 3.765352 5.511499 17 C 5.258665 4.951473 3.950033 4.179348 5.765028 18 C 4.998408 4.738951 4.031168 4.312993 5.435281 19 C 5.656839 5.664631 5.174361 5.584659 6.365647 20 C 6.467072 6.628369 6.065729 6.542056 7.441630 21 C 6.676240 6.787781 6.017072 6.459353 7.691909 22 C 6.125294 6.034549 5.066419 5.397328 6.939320 23 H 6.635628 6.513862 5.434126 5.709278 7.447078 24 H 7.514158 7.714524 6.942070 7.411393 8.657401 25 H 7.179032 7.461715 7.015319 7.537843 8.256817 26 H 5.834139 5.879150 5.599956 6.010415 6.457277 27 H 4.647785 4.182408 3.564534 3.716653 4.714961 28 O 6.485648 5.826104 4.491069 4.258758 6.523675 29 H 6.588897 5.832565 4.448323 4.091430 6.480129 30 H 5.009381 4.164615 2.937853 2.621335 4.722063 11 12 13 14 15 11 H 0.000000 12 H 2.480024 0.000000 13 H 4.286774 2.468085 0.000000 14 O 6.091141 5.695901 3.911669 0.000000 15 H 6.045191 5.585107 3.889670 0.964495 0.000000 16 H 5.851750 4.659172 2.347382 2.077124 2.301217 17 C 6.229529 5.329313 3.547381 3.733843 4.471687 18 C 5.833530 5.235543 4.050029 4.680548 5.423090 19 C 6.352463 5.540621 4.613831 5.967311 6.653757 20 C 7.183577 5.921633 4.734636 6.440474 7.062525 21 C 7.515036 6.009754 4.315545 5.792423 6.365845 22 C 7.078360 5.726319 3.704984 4.457197 5.066905 23 H 7.634931 6.163638 3.885967 4.239990 4.764690 24 H 8.336659 6.616402 4.869338 6.500122 7.001649 25 H 7.796973 6.471407 5.517753 7.506512 8.102946 26 H 6.383499 5.840235 5.333333 6.774025 7.461328 27 H 5.434991 5.318530 4.449144 4.648349 5.416158 28 O 7.549772 6.836146 4.719688 2.658733 3.500628 29 H 7.661758 7.061875 4.959113 2.105472 2.901068 30 H 6.007094 5.851732 4.331995 2.614728 3.528242 16 17 18 19 20 16 H 0.000000 17 C 2.748451 0.000000 18 C 3.880520 1.394250 0.000000 19 C 4.871224 2.421700 1.392070 0.000000 20 C 4.996845 2.800924 2.410891 1.391032 0.000000 21 C 4.180274 2.420274 2.776420 2.406125 1.392771 22 C 2.969098 1.396621 2.403130 2.779877 2.413062 23 H 2.694788 2.147912 3.384814 3.862733 3.393486 24 H 4.753162 3.399402 3.860187 3.389627 2.150564 25 H 5.993421 3.884531 3.394117 2.150751 1.083609 26 H 5.806840 3.399893 2.147383 1.083606 2.150171 27 H 4.284823 2.147655 1.084147 2.146643 3.390965 28 O 2.678537 2.391617 3.573856 4.715691 4.969550 29 H 2.733183 3.204110 4.356416 5.572341 5.872879 30 H 3.039129 2.136740 2.599470 3.984803 4.783489 21 22 23 24 25 21 C 0.000000 22 C 1.390655 0.000000 23 H 2.147209 1.082975 0.000000 24 H 1.083797 2.145953 2.469435 0.000000 25 H 2.152119 3.395368 4.288606 2.479847 0.000000 26 H 3.390562 3.863454 4.946278 4.288362 2.480372 27 H 3.860537 3.386945 4.281965 4.944291 4.286618 28 O 4.196539 2.859805 2.619096 4.861233 6.020100 29 H 5.075953 3.705025 3.338745 5.704401 6.933028 30 H 4.547700 3.402238 3.752945 5.501914 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467460 0.000000 28 O 5.644298 3.883958 0.000000 29 H 6.475769 4.532301 0.968116 0.000000 30 H 4.657417 2.350110 2.070914 2.390089 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 0.605941 1.470493 -0.508094 2 6 0 -0.579174 1.465711 0.484485 3 6 0 -1.518299 0.292457 0.310304 4 6 0 -1.526754 -0.748326 1.238998 5 6 0 -2.378414 -1.837697 1.078453 6 6 0 -3.237935 -1.894693 -0.013805 7 6 0 -3.242144 -0.856330 -0.942337 8 6 0 -2.388554 0.229337 -0.781360 9 1 0 -2.405774 1.040247 -1.499535 10 1 0 -3.913137 -0.891960 -1.792607 11 1 0 -3.904357 -2.739795 -0.139188 12 1 0 -2.372975 -2.638042 1.808897 13 1 0 -0.861014 -0.708247 2.094039 14 8 0 -1.239811 2.723414 0.255189 15 1 0 -1.900179 2.859531 0.944854 16 1 0 -0.164984 1.452939 1.498201 17 6 0 1.534363 0.292258 -0.323619 18 6 0 1.489122 -0.788415 -1.203410 19 6 0 2.327606 -1.885376 -1.025978 20 6 0 3.228950 -1.909147 0.033260 21 6 0 3.287548 -0.829690 0.911411 22 6 0 2.445740 0.262964 0.734248 23 1 0 2.506066 1.107120 1.409967 24 1 0 3.993269 -0.837461 1.733916 25 1 0 3.886436 -2.759482 0.170566 26 1 0 2.280466 -2.716878 -1.719220 27 1 0 0.794068 -0.772893 -2.035296 28 8 0 1.351065 2.676785 -0.339829 29 1 0 0.698972 3.384195 -0.232152 30 1 0 0.185145 1.437847 -1.520654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353458 0.4274222 0.3175018 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 1049.9921291566 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= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632817/Gau-7913.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= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1810 746. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 775 714. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507604 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 0.14781540D+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= 2.02D+02 4.17D+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= 4.48D+01 8.47D-01. 90 vectors produced by pass 2 Test12= 2.81D-14 1.08D-09 XBig12= 4.87D-01 8.54D-02. 90 vectors produced by pass 3 Test12= 2.81D-14 1.08D-09 XBig12= 2.33D-03 3.78D-03. 90 vectors produced by pass 4 Test12= 2.81D-14 1.08D-09 XBig12= 5.44D-06 1.67D-04. 85 vectors produced by pass 5 Test12= 2.81D-14 1.08D-09 XBig12= 8.83D-09 6.17D-06. 30 vectors produced by pass 6 Test12= 2.81D-14 1.08D-09 XBig12= 1.14D-11 2.24D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.08D-09 XBig12= 1.38D-14 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 568 with 93 vectors. Isotropic polarizability for W= 0.000000 208.53 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 -- -19.14322 -19.12742 -10.23883 -10.23441 -10.18806 Alpha occ. eigenvalues -- -10.18519 -10.18062 -10.18031 -10.17992 -10.17946 Alpha occ. eigenvalues -- -10.17924 -10.17737 -10.17720 -10.17681 -10.17635 Alpha occ. eigenvalues -- -10.17573 -1.05197 -1.02121 -0.87028 -0.86426 Alpha occ. eigenvalues -- -0.79527 -0.76435 -0.75601 -0.75274 -0.71428 Alpha occ. eigenvalues -- -0.65032 -0.61925 -0.61339 -0.60412 -0.58069 Alpha occ. eigenvalues -- -0.54613 -0.52689 -0.51759 -0.50498 -0.48145 Alpha occ. eigenvalues -- -0.46616 -0.45842 -0.45408 -0.44141 -0.42991 Alpha occ. eigenvalues -- -0.42780 -0.42426 -0.41907 -0.38455 -0.38145 Alpha occ. eigenvalues -- -0.37262 -0.36992 -0.35748 -0.35013 -0.34893 Alpha occ. eigenvalues -- -0.33866 -0.30655 -0.29190 -0.26459 -0.26150 Alpha occ. eigenvalues -- -0.25698 -0.25557 Alpha virt. eigenvalues -- -0.02807 -0.02227 -0.02151 -0.01847 -0.00169 Alpha virt. eigenvalues -- 0.00731 0.01231 0.01578 0.02964 0.03257 Alpha virt. eigenvalues -- 0.03713 0.03848 0.04990 0.05373 0.06027 Alpha virt. eigenvalues -- 0.06140 0.06527 0.07096 0.07307 0.08382 Alpha virt. eigenvalues -- 0.08760 0.09435 0.09962 0.10948 0.11047 Alpha virt. eigenvalues -- 0.11643 0.11727 0.11947 0.12089 0.12617 Alpha virt. eigenvalues -- 0.12692 0.14112 0.14378 0.14625 0.14958 Alpha virt. eigenvalues -- 0.15533 0.15648 0.15883 0.16203 0.16543 Alpha virt. eigenvalues -- 0.16793 0.17406 0.17827 0.18163 0.18493 Alpha virt. eigenvalues -- 0.18727 0.19337 0.19700 0.19917 0.20529 Alpha virt. eigenvalues -- 0.20625 0.20871 0.21016 0.21061 0.21514 Alpha virt. eigenvalues -- 0.21750 0.21937 0.22320 0.22595 0.23305 Alpha virt. eigenvalues -- 0.23432 0.23628 0.23996 0.24575 0.24807 Alpha virt. eigenvalues -- 0.25188 0.25472 0.25731 0.26022 0.26304 Alpha virt. eigenvalues -- 0.26807 0.27225 0.27517 0.27720 0.28138 Alpha virt. eigenvalues -- 0.28533 0.29952 0.30297 0.31081 0.31282 Alpha virt. eigenvalues -- 0.31840 0.32147 0.32624 0.32795 0.33090 Alpha virt. eigenvalues -- 0.33549 0.34018 0.34965 0.35899 0.36268 Alpha virt. eigenvalues -- 0.37124 0.37694 0.38537 0.40091 0.40429 Alpha virt. eigenvalues -- 0.42346 0.45198 0.46142 0.47002 0.49117 Alpha virt. eigenvalues -- 0.49698 0.50108 0.50790 0.51193 0.51625 Alpha virt. eigenvalues -- 0.51814 0.52234 0.52922 0.53220 0.53774 Alpha virt. eigenvalues -- 0.54041 0.54624 0.55498 0.55808 0.56332 Alpha virt. eigenvalues -- 0.56856 0.57573 0.58042 0.58708 0.58962 Alpha virt. eigenvalues -- 0.59274 0.61014 0.61283 0.62530 0.63040 Alpha virt. eigenvalues -- 0.63200 0.63758 0.64220 0.64595 0.64901 Alpha virt. eigenvalues -- 0.65107 0.65872 0.66084 0.66607 0.67462 Alpha virt. eigenvalues -- 0.68080 0.68376 0.69345 0.69516 0.70024 Alpha virt. eigenvalues -- 0.70762 0.71627 0.72130 0.72384 0.73438 Alpha virt. eigenvalues -- 0.73608 0.74291 0.76019 0.76630 0.77132 Alpha virt. eigenvalues -- 0.77737 0.78236 0.78557 0.78995 0.79998 Alpha virt. eigenvalues -- 0.80241 0.80726 0.80935 0.81527 0.81659 Alpha virt. eigenvalues -- 0.82478 0.83320 0.83672 0.83770 0.84179 Alpha virt. eigenvalues -- 0.84974 0.85488 0.85966 0.86348 0.87919 Alpha virt. eigenvalues -- 0.89262 0.90192 0.93241 0.93561 0.94800 Alpha virt. eigenvalues -- 0.98153 0.99253 1.00003 1.00491 1.02307 Alpha virt. eigenvalues -- 1.03432 1.04542 1.05709 1.06367 1.10772 Alpha virt. eigenvalues -- 1.11651 1.12548 1.13040 1.13468 1.14792 Alpha virt. eigenvalues -- 1.16076 1.17092 1.18028 1.18921 1.19494 Alpha virt. eigenvalues -- 1.19892 1.21377 1.22367 1.22572 1.23097 Alpha virt. eigenvalues -- 1.24102 1.24721 1.26231 1.27040 1.27966 Alpha virt. eigenvalues -- 1.29206 1.30457 1.31992 1.32560 1.33345 Alpha virt. eigenvalues -- 1.33792 1.34144 1.34654 1.35468 1.36044 Alpha virt. eigenvalues -- 1.36574 1.37371 1.38060 1.39495 1.40205 Alpha virt. eigenvalues -- 1.40842 1.42021 1.43926 1.46674 1.47320 Alpha virt. eigenvalues -- 1.48177 1.48863 1.50003 1.51139 1.52814 Alpha virt. eigenvalues -- 1.53876 1.54673 1.54880 1.55797 1.56628 Alpha virt. eigenvalues -- 1.57670 1.58207 1.59873 1.62227 1.62928 Alpha virt. eigenvalues -- 1.64024 1.64965 1.65102 1.67012 1.67662 Alpha virt. eigenvalues -- 1.68774 1.69029 1.71951 1.73126 1.76371 Alpha virt. eigenvalues -- 1.77340 1.78383 1.79863 1.80197 1.80999 Alpha virt. eigenvalues -- 1.85927 1.87844 1.91465 1.92646 1.93947 Alpha virt. eigenvalues -- 1.94792 1.96509 1.98435 2.00946 2.02533 Alpha virt. eigenvalues -- 2.05896 2.09358 2.12307 2.14856 2.16253 Alpha virt. eigenvalues -- 2.18513 2.19799 2.21431 2.24050 2.25036 Alpha virt. eigenvalues -- 2.29814 2.33299 2.33830 2.34488 2.34833 Alpha virt. eigenvalues -- 2.35473 2.37409 2.39515 2.40957 2.43183 Alpha virt. eigenvalues -- 2.47500 2.49788 2.54123 2.59855 2.60292 Alpha virt. eigenvalues -- 2.62147 2.66209 2.66747 2.67061 2.67664 Alpha virt. eigenvalues -- 2.68662 2.70008 2.72415 2.74036 2.74424 Alpha virt. eigenvalues -- 2.75026 2.76164 2.77066 2.77742 2.78512 Alpha virt. eigenvalues -- 2.79456 2.81372 2.84025 2.84517 2.84621 Alpha virt. eigenvalues -- 2.85269 2.87768 2.89748 2.91364 2.92641 Alpha virt. eigenvalues -- 2.93086 2.94083 2.96945 2.97674 2.98570 Alpha virt. eigenvalues -- 3.00589 3.01975 3.03938 3.05107 3.07092 Alpha virt. eigenvalues -- 3.09243 3.11356 3.12315 3.13000 3.14262 Alpha virt. eigenvalues -- 3.15854 3.17754 3.18393 3.20163 3.20548 Alpha virt. eigenvalues -- 3.23143 3.23904 3.25768 3.27285 3.27821 Alpha virt. eigenvalues -- 3.29109 3.29868 3.30180 3.30505 3.31782 Alpha virt. eigenvalues -- 3.33066 3.33690 3.33977 3.36375 3.37797 Alpha virt. eigenvalues -- 3.38671 3.40076 3.41613 3.43780 3.44762 Alpha virt. eigenvalues -- 3.46292 3.47416 3.48429 3.49928 3.50833 Alpha virt. eigenvalues -- 3.53071 3.54253 3.56492 3.57298 3.57422 Alpha virt. eigenvalues -- 3.58125 3.58402 3.58899 3.59436 3.59967 Alpha virt. eigenvalues -- 3.61484 3.63209 3.63766 3.64541 3.65403 Alpha virt. eigenvalues -- 3.65536 3.68321 3.69969 3.70626 3.70813 Alpha virt. eigenvalues -- 3.73542 3.74570 3.74833 3.75380 3.76320 Alpha virt. eigenvalues -- 3.77202 3.77915 3.78514 3.80265 3.81033 Alpha virt. eigenvalues -- 3.82975 3.83724 3.86642 3.89686 3.90709 Alpha virt. eigenvalues -- 3.91409 3.92989 3.93628 3.93650 3.94052 Alpha virt. eigenvalues -- 3.94819 3.95246 3.97553 3.98608 4.00410 Alpha virt. eigenvalues -- 4.03952 4.05135 4.10397 4.11553 4.12091 Alpha virt. eigenvalues -- 4.18006 4.21181 4.25054 4.34467 4.41887 Alpha virt. eigenvalues -- 4.53582 4.54399 4.58180 4.59050 4.65135 Alpha virt. eigenvalues -- 4.68769 4.83050 4.83548 4.89991 4.90848 Alpha virt. eigenvalues -- 5.12977 5.16677 5.29639 5.30181 5.45963 Alpha virt. eigenvalues -- 5.52339 5.80724 5.83550 6.90091 6.92682 Alpha virt. eigenvalues -- 7.00484 7.04350 7.07018 7.10760 7.16240 Alpha virt. eigenvalues -- 7.26014 7.35891 7.38285 23.69701 23.69844 Alpha virt. eigenvalues -- 23.88602 23.97563 24.00397 24.00989 24.05053 Alpha virt. eigenvalues -- 24.05853 24.10116 24.11490 24.12352 24.12683 Alpha virt. eigenvalues -- 24.15883 24.19793 49.99889 50.02793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.780545 -0.199505 -0.749760 -0.091942 0.104257 -0.097656 2 C -0.199505 11.294193 -4.193001 0.755352 -0.303214 0.096907 3 C -0.749760 -4.193001 11.458283 -1.628295 0.333332 -0.872362 4 C -0.091942 0.755352 -1.628295 9.273258 -0.295103 0.386027 5 C 0.104257 -0.303214 0.333332 -0.295103 6.330658 0.097914 6 C -0.097656 0.096907 -0.872362 0.386027 0.097914 5.581168 7 C 0.136868 -1.261720 1.021383 -0.706294 0.725321 0.167753 8 C -0.257395 0.868678 -1.352315 -1.753119 -1.047847 0.351498 9 H -0.011052 0.007746 -0.074242 0.044779 -0.015638 0.028673 10 H 0.000644 0.001170 0.038687 -0.006482 0.025488 -0.088072 11 H -0.000034 0.000973 -0.006914 0.029553 -0.081016 0.455595 12 H -0.000017 0.004980 0.014296 -0.046460 0.439829 -0.080312 13 H -0.006403 -0.049558 -0.062027 0.476240 -0.054720 0.025826 14 O -0.016906 0.297669 -0.134962 -0.030793 -0.010255 0.003039 15 H -0.037405 -0.011273 0.124618 0.024170 -0.003217 -0.000700 16 H -0.124780 0.342428 -0.012755 0.037022 0.029673 -0.000795 17 C -4.187108 -0.965484 0.669804 -0.316248 -0.138393 0.061726 18 C -0.004448 -0.911988 0.451525 -0.272345 0.128662 -0.019486 19 C -0.015320 0.113169 -0.127123 0.109097 -0.002952 -0.005122 20 C 0.027421 -0.099049 0.075142 -0.008764 -0.000533 -0.005467 21 C -0.713661 0.140488 -0.012651 0.032555 0.033567 0.007279 22 C 0.987762 0.444095 -0.059337 0.218281 -0.110612 0.006625 23 H -0.007383 -0.012015 0.011380 -0.004203 -0.001046 0.000028 24 H 0.000870 0.000997 -0.001444 0.000717 0.000367 0.000016 25 H 0.002469 0.000067 0.000064 -0.000442 0.000188 -0.000015 26 H 0.002458 -0.000506 0.000789 -0.000914 0.000193 0.000133 27 H -0.033514 0.004356 -0.002070 -0.006625 0.001569 -0.000665 28 O 0.171046 -0.175329 0.073097 -0.014434 0.000323 0.000542 29 H 0.185780 -0.018416 -0.007530 0.014497 0.000485 -0.000043 30 H 0.457962 -0.052255 0.040564 0.014004 0.001005 0.001020 7 8 9 10 11 12 1 C 0.136868 -0.257395 -0.011052 0.000644 -0.000034 -0.000017 2 C -1.261720 0.868678 0.007746 0.001170 0.000973 0.004980 3 C 1.021383 -1.352315 -0.074242 0.038687 -0.006914 0.014296 4 C -0.706294 -1.753119 0.044779 -0.006482 0.029553 -0.046460 5 C 0.725321 -1.047847 -0.015638 0.025488 -0.081016 0.439829 6 C 0.167753 0.351498 0.028673 -0.088072 0.455595 -0.080312 7 C 7.430330 -1.683672 -0.097976 0.451009 -0.086742 0.030390 8 C -1.683672 10.847836 0.454353 -0.081436 0.029762 -0.021161 9 H -0.097976 0.454353 0.545257 -0.005438 -0.000382 0.000089 10 H 0.451009 -0.081436 -0.005438 0.570111 -0.005222 -0.000383 11 H -0.086742 0.029762 -0.000382 -0.005222 0.570619 -0.005214 12 H 0.030390 -0.021161 0.000089 -0.000383 -0.005214 0.569263 13 H -0.000171 -0.005331 -0.000379 0.000095 -0.000401 -0.005278 14 O 0.082338 -0.054440 0.001285 0.000091 0.000000 0.000023 15 H -0.004657 -0.074874 -0.000288 -0.000001 -0.000002 0.000000 16 H 0.011432 -0.032731 -0.000267 0.000025 -0.000003 -0.000048 17 C -0.216026 0.516363 0.014566 -0.001425 0.000124 0.000171 18 C 0.233374 0.005809 -0.008111 0.000807 -0.000375 -0.000503 19 C 0.022510 -0.125273 -0.001294 0.000475 0.000138 -0.000069 20 C 0.012987 -0.005496 -0.000115 0.000022 -0.000004 0.000132 21 C -0.002536 -0.002901 0.000080 0.000001 -0.000003 -0.000084 22 C -0.059139 0.011452 0.000374 -0.000304 0.000014 0.000208 23 H -0.000076 0.000648 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000003 -0.000265 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000003 0.000009 0.000000 0.000000 0.000000 -0.000000 26 H -0.000079 0.000138 0.000000 0.000000 -0.000000 0.000001 27 H -0.001461 0.010426 -0.000088 0.000003 0.000003 -0.000001 28 O 0.002685 0.042981 -0.000345 -0.000002 0.000000 -0.000001 29 H -0.002242 -0.026417 -0.000016 0.000000 0.000000 -0.000000 30 H 0.028469 -0.015056 0.000699 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.006403 -0.016906 -0.037405 -0.124780 -4.187108 -0.004448 2 C -0.049558 0.297669 -0.011273 0.342428 -0.965484 -0.911988 3 C -0.062027 -0.134962 0.124618 -0.012755 0.669804 0.451525 4 C 0.476240 -0.030793 0.024170 0.037022 -0.316248 -0.272345 5 C -0.054720 -0.010255 -0.003217 0.029673 -0.138393 0.128662 6 C 0.025826 0.003039 -0.000700 -0.000795 0.061726 -0.019486 7 C -0.000171 0.082338 -0.004657 0.011432 -0.216026 0.233374 8 C -0.005331 -0.054440 -0.074874 -0.032731 0.516363 0.005809 9 H -0.000379 0.001285 -0.000288 -0.000267 0.014566 -0.008111 10 H 0.000095 0.000091 -0.000001 0.000025 -0.001425 0.000807 11 H -0.000401 0.000000 -0.000002 -0.000003 0.000124 -0.000375 12 H -0.005278 0.000023 0.000000 -0.000048 0.000171 -0.000503 13 H 0.563668 0.000343 0.000245 0.008134 0.010728 -0.006468 14 O 0.000343 8.144593 0.238628 -0.054247 -0.027604 0.016013 15 H 0.000245 0.238628 0.435439 -0.003816 0.008524 -0.002597 16 H 0.008134 -0.054247 -0.003816 0.597140 0.093538 0.036284 17 C 0.010728 -0.027604 0.008524 0.093538 12.560759 -0.812892 18 C -0.006468 0.016013 -0.002597 0.036284 -0.812892 9.386649 19 C 0.002218 -0.001229 -0.000386 -0.000891 0.433251 -0.318682 20 C -0.001219 0.000384 0.000079 0.000982 -0.802474 0.422024 21 C -0.000170 -0.003878 0.000179 0.007417 0.582773 -0.456903 22 C 0.003590 0.005087 0.005577 -0.054150 -2.352683 -2.134598 23 H -0.000077 -0.000493 0.000046 0.001594 -0.027971 0.058854 24 H 0.000002 -0.000003 0.000000 0.000010 0.036779 -0.010402 25 H 0.000003 0.000000 -0.000000 -0.000000 -0.008377 0.028025 26 H -0.000001 -0.000000 0.000000 0.000002 0.015831 -0.049755 27 H -0.000048 -0.000217 0.000004 -0.000039 -0.077190 0.484418 28 O -0.000161 -0.022706 0.002743 0.004994 0.090012 0.037358 29 H 0.000026 0.016047 -0.002362 -0.000124 -0.137576 0.002228 30 H -0.000013 0.000841 -0.000211 0.006922 -0.126461 0.028480 19 20 21 22 23 24 1 C -0.015320 0.027421 -0.713661 0.987762 -0.007383 0.000870 2 C 0.113169 -0.099049 0.140488 0.444095 -0.012015 0.000997 3 C -0.127123 0.075142 -0.012651 -0.059337 0.011380 -0.001444 4 C 0.109097 -0.008764 0.032555 0.218281 -0.004203 0.000717 5 C -0.002952 -0.000533 0.033567 -0.110612 -0.001046 0.000367 6 C -0.005122 -0.005467 0.007279 0.006625 0.000028 0.000016 7 C 0.022510 0.012987 -0.002536 -0.059139 -0.000076 0.000003 8 C -0.125273 -0.005496 -0.002901 0.011452 0.000648 -0.000265 9 H -0.001294 -0.000115 0.000080 0.000374 -0.000000 -0.000000 10 H 0.000475 0.000022 0.000001 -0.000304 -0.000000 -0.000000 11 H 0.000138 -0.000004 -0.000003 0.000014 -0.000000 0.000000 12 H -0.000069 0.000132 -0.000084 0.000208 0.000000 0.000000 13 H 0.002218 -0.001219 -0.000170 0.003590 -0.000077 0.000002 14 O -0.001229 0.000384 -0.003878 0.005087 -0.000493 -0.000003 15 H -0.000386 0.000079 0.000179 0.005577 0.000046 0.000000 16 H -0.000891 0.000982 0.007417 -0.054150 0.001594 0.000010 17 C 0.433251 -0.802474 0.582773 -2.352683 -0.027971 0.036779 18 C -0.318682 0.422024 -0.456903 -2.134598 0.058854 -0.010402 19 C 6.018280 0.074768 0.412751 -0.698988 -0.014838 0.027172 20 C 0.074768 5.497709 0.176193 0.378700 0.027596 -0.087208 21 C 0.412751 0.176193 6.338112 -0.649846 -0.093555 0.452338 22 C -0.698988 0.378700 -0.649846 10.309268 0.406919 -0.080110 23 H -0.014838 0.027596 -0.093555 0.406919 0.548001 -0.005467 24 H 0.027172 -0.087208 0.452338 -0.080110 -0.005467 0.572944 25 H -0.082933 0.456633 -0.091314 0.036037 -0.000392 -0.005249 26 H 0.440562 -0.077564 0.029427 -0.019746 0.000090 -0.000391 27 H -0.056521 0.026394 -0.004305 -0.010081 -0.000372 0.000097 28 O -0.020598 0.000163 0.047072 -0.131583 -0.001094 0.000085 29 H 0.002223 0.000253 -0.012620 0.032535 -0.000804 -0.000003 30 H 0.019176 -0.002600 -0.005622 -0.046328 -0.000213 0.000024 25 26 27 28 29 30 1 C 0.002469 0.002458 -0.033514 0.171046 0.185780 0.457962 2 C 0.000067 -0.000506 0.004356 -0.175329 -0.018416 -0.052255 3 C 0.000064 0.000789 -0.002070 0.073097 -0.007530 0.040564 4 C -0.000442 -0.000914 -0.006625 -0.014434 0.014497 0.014004 5 C 0.000188 0.000193 0.001569 0.000323 0.000485 0.001005 6 C -0.000015 0.000133 -0.000665 0.000542 -0.000043 0.001020 7 C 0.000003 -0.000079 -0.001461 0.002685 -0.002242 0.028469 8 C 0.000009 0.000138 0.010426 0.042981 -0.026417 -0.015056 9 H 0.000000 0.000000 -0.000088 -0.000345 -0.000016 0.000699 10 H 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000003 11 H 0.000000 -0.000000 0.000003 0.000000 0.000000 0.000000 12 H -0.000000 0.000001 -0.000001 -0.000001 -0.000000 0.000000 13 H 0.000003 -0.000001 -0.000048 -0.000161 0.000026 -0.000013 14 O 0.000000 -0.000000 -0.000217 -0.022706 0.016047 0.000841 15 H -0.000000 0.000000 0.000004 0.002743 -0.002362 -0.000211 16 H -0.000000 0.000002 -0.000039 0.004994 -0.000124 0.006922 17 C -0.008377 0.015831 -0.077190 0.090012 -0.137576 -0.126461 18 C 0.028025 -0.049755 0.484418 0.037358 0.002228 0.028480 19 C -0.082933 0.440562 -0.056521 -0.020598 0.002223 0.019176 20 C 0.456633 -0.077564 0.026394 0.000163 0.000253 -0.002600 21 C -0.091314 0.029427 -0.004305 0.047072 -0.012620 -0.005622 22 C 0.036037 -0.019746 -0.010081 -0.131583 0.032535 -0.046328 23 H -0.000392 0.000090 -0.000372 -0.001094 -0.000804 -0.000213 24 H -0.005249 -0.000391 0.000097 0.000085 -0.000003 0.000024 25 H 0.573085 -0.005260 -0.000409 0.000006 0.000000 -0.000002 26 H -0.005260 0.571551 -0.005440 0.000024 -0.000001 -0.000051 27 H -0.000409 -0.005440 0.565204 0.000814 -0.000173 0.007243 28 O 0.000006 0.000024 0.000814 8.097635 0.231525 -0.036071 29 H 0.000000 -0.000001 -0.000173 0.231525 0.462946 -0.006789 30 H -0.000002 -0.000051 0.007243 -0.036071 -0.006789 0.593268 Mulliken charges: 1 1 C -0.303794 2 C -0.119956 3 C 0.983825 4 C -0.233091 5 C -0.188286 6 C -0.101076 7 C -0.234063 8 C -0.600223 9 H 0.117732 10 H 0.100131 11 H 0.099530 12 H 0.100147 13 H 0.101307 14 O -0.448648 15 H 0.301533 16 H 0.107049 17 C 1.102963 18 C -0.310956 19 C -0.203572 20 C -0.087091 21 C -0.210186 22 C -0.439019 23 H 0.114840 24 H 0.098122 25 H 0.097805 26 H 0.098510 27 H 0.098686 28 O -0.400781 29 H 0.266570 30 H 0.091990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211804 2 C -0.012907 3 C 0.983825 4 C -0.131784 5 C -0.088139 6 C -0.001545 7 C -0.133932 8 C -0.482491 14 O -0.147115 17 C 1.102963 18 C -0.212269 19 C -0.105062 20 C 0.010715 21 C -0.112064 22 C -0.324179 28 O -0.134211 APT charges: 1 1 C 0.653280 2 C 0.605180 3 C -0.055792 4 C -0.065664 5 C -0.027545 6 C -0.043742 7 C -0.022340 8 C -0.073015 9 H 0.061502 10 H 0.034086 11 H 0.039276 12 H 0.036848 13 H 0.045128 14 O -0.839007 15 H 0.302376 16 H -0.060458 17 C -0.016623 18 C -0.063096 19 C -0.031391 20 C -0.041301 21 C -0.024273 22 C -0.069286 23 H 0.062540 24 H 0.032491 25 H 0.037371 26 H 0.036261 27 H 0.044353 28 O -0.846823 29 H 0.357931 30 H -0.068267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.585013 2 C 0.544722 3 C -0.055792 4 C -0.020535 5 C 0.009303 6 C -0.004467 7 C 0.011747 8 C -0.011513 14 O -0.536631 17 C -0.016623 18 C -0.018743 19 C 0.004870 20 C -0.003931 21 C 0.008218 22 C -0.006746 28 O -0.488892 Electronic spatial extent (au): = 3612.0129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5237 Y= -1.4922 Z= 1.4733 Tot= 3.2812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3959 YY= -92.0736 ZZ= -88.5745 XY= -6.2990 XZ= 4.0861 YZ= 4.3709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7146 YY= -0.3922 ZZ= 3.1068 XY= -6.2990 XZ= 4.0861 YZ= 4.3709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7790 YYY= 12.6277 ZZZ= 2.5043 XYY= -18.5143 XXY= -21.5626 XXZ= 8.4860 XZZ= -5.7663 YZZ= 8.8600 YYZ= 12.1140 XYZ= -0.4833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2950.4948 YYYY= -1420.4604 ZZZZ= -502.5058 XXXY= -39.6917 XXXZ= 117.5042 YYYX= -44.3154 YYYZ= 34.2036 ZZZX= 17.1157 ZZZY= 6.8372 XXYY= -672.9655 XXZZ= -553.6138 YYZZ= -312.3126 XXYZ= 23.3435 YYXZ= -31.1049 ZZXY= -10.5712 N-N= 1.049992129157D+03 E-N=-3.713475357478D+03 KE= 6.896907345884D+02 Exact polarizability: 210.596 1.662 226.017 31.771 0.958 188.988 Approx polarizability: 246.731 2.360 287.460 49.285 0.700 259.118 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 --- -0.0009 -0.0007 -0.0005 5.0479 8.6182 11.9480 Low frequencies --- 30.5495 37.6154 42.5643 Diagonal vibrational polarizability: 45.1684333 52.0563684 53.7758843 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 -- 30.3926 37.5516 42.5419 Red. masses -- 3.8766 3.7755 5.0664 Frc consts -- 0.0021 0.0031 0.0054 IR Inten -- 0.0895 0.3644 0.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 -0.00 -0.02 -0.03 -0.01 -0.08 -0.02 2 6 0.00 -0.04 0.02 0.00 0.01 -0.03 0.01 -0.08 0.01 3 6 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 -0.04 0.00 4 6 0.00 -0.07 -0.07 0.16 -0.09 -0.12 -0.13 -0.02 0.02 5 6 -0.02 -0.05 -0.10 0.17 -0.09 -0.12 -0.22 0.05 0.04 6 6 -0.05 0.03 -0.08 0.01 0.00 0.00 -0.22 0.10 0.04 7 6 -0.07 0.08 -0.02 -0.16 0.10 0.12 -0.13 0.08 0.02 8 6 -0.05 0.06 0.01 -0.16 0.11 0.11 -0.04 0.01 -0.00 9 1 -0.06 0.10 0.06 -0.28 0.19 0.20 0.03 -0.00 -0.02 10 1 -0.10 0.13 -0.00 -0.28 0.18 0.21 -0.13 0.12 0.02 11 1 -0.07 0.04 -0.11 0.01 -0.00 0.01 -0.30 0.15 0.06 12 1 -0.01 -0.09 -0.15 0.30 -0.17 -0.21 -0.29 0.06 0.06 13 1 0.03 -0.13 -0.09 0.28 -0.16 -0.21 -0.13 -0.06 0.02 14 8 0.02 -0.02 0.07 0.01 0.01 -0.04 0.04 -0.06 0.05 15 1 0.03 -0.03 0.08 0.04 0.05 -0.02 0.04 -0.07 0.06 16 1 0.02 -0.07 0.02 0.01 0.02 -0.03 0.03 -0.11 0.00 17 6 0.02 -0.00 0.01 -0.00 -0.01 0.00 0.04 -0.04 -0.00 18 6 -0.11 -0.11 0.15 0.06 0.00 -0.02 0.17 -0.01 -0.05 19 6 -0.09 -0.09 0.16 0.07 0.01 0.01 0.26 0.06 -0.06 20 6 0.05 0.03 0.04 -0.01 -0.00 0.07 0.22 0.09 -0.03 21 6 0.18 0.13 -0.09 -0.07 -0.02 0.10 0.09 0.06 0.02 22 6 0.16 0.11 -0.10 -0.07 -0.02 0.06 -0.00 -0.01 0.03 23 1 0.26 0.19 -0.21 -0.12 -0.03 0.08 -0.10 -0.03 0.07 24 1 0.29 0.22 -0.19 -0.13 -0.02 0.14 0.05 0.08 0.05 25 1 0.07 0.04 0.06 -0.01 0.00 0.10 0.29 0.14 -0.04 26 1 -0.19 -0.17 0.27 0.12 0.02 -0.00 0.36 0.08 -0.10 27 1 -0.22 -0.20 0.24 0.12 0.01 -0.07 0.20 -0.03 -0.08 28 8 -0.03 -0.01 -0.01 0.00 -0.02 -0.07 -0.04 -0.06 -0.07 29 1 -0.04 -0.02 0.02 0.01 -0.01 -0.09 -0.05 -0.08 -0.05 30 1 -0.01 -0.04 0.01 -0.01 -0.05 -0.03 -0.03 -0.13 -0.01 4 5 6 A A A Frequencies -- 84.9448 111.3729 194.3852 Red. masses -- 5.8359 4.6731 4.1443 Frc consts -- 0.0248 0.0342 0.0923 IR Inten -- 2.6140 1.8635 0.2842 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.09 -0.08 -0.09 0.07 0.00 0.01 -0.07 2 6 -0.08 0.03 -0.09 -0.08 0.09 0.07 -0.01 -0.01 -0.08 3 6 -0.04 -0.00 -0.08 -0.11 0.12 0.10 -0.08 0.05 -0.11 4 6 0.02 0.01 -0.05 -0.07 0.09 0.07 -0.03 0.10 -0.06 5 6 0.00 0.02 0.03 0.06 0.00 -0.04 0.05 0.03 0.03 6 6 -0.08 -0.00 0.10 0.15 -0.05 -0.11 0.03 -0.08 0.05 7 6 -0.13 -0.03 0.07 0.07 0.00 -0.05 -0.06 -0.11 0.00 8 6 -0.11 -0.03 -0.02 -0.06 0.09 0.06 -0.12 -0.04 -0.08 9 1 -0.16 -0.04 -0.03 -0.09 0.12 0.09 -0.19 -0.09 -0.14 10 1 -0.19 -0.04 0.12 0.13 -0.03 -0.09 -0.08 -0.20 0.02 11 1 -0.11 0.01 0.17 0.27 -0.13 -0.20 0.09 -0.13 0.09 12 1 0.04 0.04 0.06 0.10 -0.03 -0.08 0.12 0.08 0.07 13 1 0.07 0.04 -0.09 -0.12 0.12 0.10 -0.00 0.18 -0.08 14 8 -0.08 -0.01 -0.31 0.01 0.12 -0.07 0.12 0.10 0.17 15 1 -0.17 0.05 -0.40 0.03 0.25 -0.07 0.29 0.13 0.32 16 1 -0.21 0.14 -0.03 -0.11 0.15 0.08 0.04 -0.19 -0.10 17 6 0.04 -0.00 0.08 -0.11 -0.12 0.10 -0.06 -0.04 -0.10 18 6 -0.01 0.02 0.05 -0.07 -0.09 0.07 -0.01 -0.08 -0.05 19 6 0.01 0.02 -0.04 0.07 -0.01 -0.04 0.05 -0.03 0.02 20 6 0.08 -0.00 -0.10 0.16 0.05 -0.11 0.03 0.05 0.05 21 6 0.12 -0.03 -0.07 0.07 0.00 -0.05 -0.04 0.09 0.00 22 6 0.10 -0.03 0.02 -0.06 -0.08 0.06 -0.08 0.03 -0.07 23 1 0.14 -0.05 0.04 -0.10 -0.11 0.09 -0.14 0.08 -0.12 24 1 0.18 -0.05 -0.11 0.13 0.04 -0.09 -0.07 0.16 0.02 25 1 0.11 0.01 -0.18 0.28 0.13 -0.21 0.06 0.09 0.09 26 1 -0.03 0.04 -0.06 0.12 0.02 -0.08 0.10 -0.07 0.06 27 1 -0.05 0.04 0.09 -0.11 -0.13 0.11 0.02 -0.15 -0.07 28 8 0.09 -0.01 0.32 0.01 -0.13 -0.07 0.10 -0.08 0.16 29 1 0.09 0.01 0.19 0.06 -0.07 -0.15 0.16 -0.05 0.29 30 1 0.21 0.14 0.03 -0.11 -0.15 0.08 0.06 0.17 -0.10 7 8 9 A A A Frequencies -- 219.5307 234.8037 262.9480 Red. masses -- 4.2211 4.7007 1.1584 Frc consts -- 0.1199 0.1527 0.0472 IR Inten -- 3.4438 2.4879 144.1521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 2 6 -0.03 -0.01 -0.00 0.02 -0.02 0.03 -0.00 0.00 -0.01 3 6 -0.14 0.05 0.03 0.00 -0.01 0.17 0.02 -0.02 0.01 4 6 -0.14 0.07 0.05 -0.07 -0.04 0.14 0.02 -0.03 -0.00 5 6 -0.03 -0.02 0.00 -0.05 -0.04 -0.00 -0.01 -0.01 -0.00 6 6 0.06 -0.12 -0.06 0.05 0.00 -0.09 -0.02 0.02 0.01 7 6 -0.05 -0.06 0.00 0.06 0.09 0.01 0.02 0.01 -0.00 8 6 -0.17 0.03 0.05 0.02 0.08 0.16 0.04 -0.01 0.00 9 1 -0.23 0.03 0.06 0.06 0.15 0.24 0.05 -0.00 0.01 10 1 -0.03 -0.11 -0.02 0.11 0.15 -0.04 0.02 0.02 -0.01 11 1 0.19 -0.21 -0.13 0.11 -0.02 -0.22 -0.05 0.04 0.01 12 1 0.02 -0.02 0.00 -0.10 -0.09 -0.06 -0.02 -0.01 -0.00 13 1 -0.18 0.12 0.08 -0.12 -0.09 0.19 0.03 -0.05 -0.00 14 8 0.08 0.05 -0.02 -0.02 -0.07 -0.14 -0.03 -0.01 -0.06 15 1 0.27 0.24 0.12 -0.09 -0.03 -0.21 0.68 0.48 0.52 16 1 -0.04 -0.03 0.00 0.07 0.12 0.01 -0.00 0.05 -0.01 17 6 0.15 0.06 -0.01 -0.01 -0.02 -0.18 -0.01 -0.01 0.00 18 6 0.15 0.09 -0.04 0.06 -0.05 -0.15 -0.01 -0.01 0.00 19 6 0.02 -0.01 -0.01 0.05 -0.04 0.01 -0.00 -0.00 0.00 20 6 -0.06 -0.13 0.05 -0.05 0.02 0.10 0.01 0.01 -0.01 21 6 0.07 -0.09 0.00 -0.07 0.11 -0.01 -0.01 0.00 0.00 22 6 0.19 0.01 -0.03 -0.04 0.09 -0.17 -0.01 -0.00 0.00 23 1 0.27 0.01 -0.03 -0.08 0.16 -0.25 -0.02 -0.01 0.01 24 1 0.05 -0.15 0.02 -0.12 0.17 0.04 -0.00 0.01 -0.00 25 1 -0.21 -0.23 0.13 -0.11 0.00 0.24 0.02 0.02 -0.01 26 1 -0.05 0.00 -0.02 0.11 -0.09 0.07 0.00 -0.00 0.00 27 1 0.19 0.15 -0.07 0.11 -0.11 -0.20 -0.02 -0.01 0.01 28 8 -0.13 0.08 -0.03 0.05 -0.08 0.17 -0.03 0.01 0.02 29 1 -0.24 -0.03 0.06 0.09 -0.04 0.11 -0.08 -0.04 0.08 30 1 0.03 -0.09 0.01 -0.06 0.15 -0.02 0.00 -0.00 -0.01 10 11 12 A A A Frequencies -- 292.6586 323.7520 351.3594 Red. masses -- 5.2274 4.4477 3.8377 Frc consts -- 0.2638 0.2747 0.2791 IR Inten -- 6.9621 34.6710 3.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.01 -0.01 -0.04 -0.01 -0.11 -0.07 0.13 2 6 0.06 -0.00 0.02 0.07 -0.07 -0.00 -0.10 0.07 0.13 3 6 -0.01 -0.06 0.05 0.02 -0.02 0.02 -0.04 0.03 0.03 4 6 -0.10 -0.12 0.03 0.02 -0.04 0.01 0.08 -0.07 -0.07 5 6 -0.12 -0.12 -0.02 0.01 -0.03 -0.00 0.04 -0.04 -0.04 6 6 -0.08 -0.14 -0.05 -0.02 0.01 0.01 -0.12 0.05 0.08 7 6 -0.05 -0.09 0.01 0.02 0.01 0.01 0.03 -0.04 -0.03 8 6 -0.05 -0.08 0.08 0.05 -0.02 0.00 0.09 -0.08 -0.08 9 1 -0.06 -0.08 0.08 0.10 -0.04 -0.02 0.16 -0.14 -0.15 10 1 -0.03 -0.03 -0.01 0.02 0.02 0.00 0.06 -0.06 -0.05 11 1 -0.06 -0.15 -0.10 -0.05 0.04 0.02 -0.26 0.15 0.19 12 1 -0.13 -0.13 -0.02 0.01 -0.04 -0.02 0.09 -0.06 -0.06 13 1 -0.14 -0.18 0.06 0.03 -0.06 -0.00 0.14 -0.11 -0.12 14 8 0.18 0.03 -0.07 0.34 0.05 -0.10 0.06 0.15 -0.01 15 1 0.25 0.21 -0.04 -0.07 0.01 -0.49 -0.09 0.24 -0.16 16 1 0.03 0.00 0.03 0.08 -0.08 -0.01 -0.20 0.10 0.17 17 6 0.01 0.07 0.06 -0.02 -0.00 -0.01 -0.04 -0.03 0.02 18 6 -0.08 0.13 0.03 -0.08 -0.03 0.02 0.07 0.05 -0.07 19 6 -0.10 0.12 -0.02 -0.04 0.00 0.00 0.04 0.03 -0.04 20 6 -0.08 0.12 -0.04 0.02 0.07 -0.05 -0.10 -0.05 0.08 21 6 -0.03 0.07 0.01 -0.05 0.02 0.01 0.03 0.04 -0.03 22 6 -0.02 0.08 0.07 -0.09 -0.01 0.04 0.08 0.06 -0.08 23 1 -0.02 0.07 0.08 -0.14 -0.02 0.06 0.14 0.11 -0.15 24 1 -0.01 0.01 -0.01 -0.05 0.02 0.02 0.06 0.06 -0.05 25 1 -0.07 0.11 -0.09 0.10 0.12 -0.10 -0.23 -0.13 0.19 26 1 -0.12 0.13 -0.03 -0.04 -0.01 0.02 0.08 0.05 -0.06 27 1 -0.11 0.20 0.06 -0.11 -0.04 0.05 0.14 0.09 -0.13 28 8 0.26 -0.06 -0.11 -0.23 0.08 0.07 -0.02 -0.13 0.00 29 1 0.38 0.09 -0.35 -0.41 -0.14 0.45 0.05 -0.05 -0.12 30 1 0.05 0.02 0.03 -0.03 -0.05 -0.00 -0.20 -0.10 0.17 13 14 15 A A A Frequencies -- 399.7744 415.3627 415.5948 Red. masses -- 5.7501 2.8286 2.8537 Frc consts -- 0.5414 0.2875 0.2904 IR Inten -- 5.8577 1.2925 0.3250 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 2 6 -0.03 0.18 0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 3 6 0.00 0.01 0.10 -0.00 0.00 0.01 -0.01 0.01 -0.00 4 6 -0.02 -0.12 -0.00 0.02 -0.02 -0.01 0.15 -0.09 -0.11 5 6 -0.08 -0.11 -0.05 -0.02 0.01 0.01 -0.13 0.10 0.11 6 6 -0.14 -0.08 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 7 6 0.01 -0.08 0.01 0.02 -0.02 -0.01 0.14 -0.10 -0.11 8 6 0.04 -0.09 0.07 -0.02 0.01 0.02 -0.14 0.10 0.10 9 1 0.06 -0.12 0.03 -0.04 0.02 0.03 -0.31 0.21 0.23 10 1 0.08 -0.01 -0.05 0.05 -0.03 -0.03 0.32 -0.22 -0.24 11 1 -0.20 -0.03 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 12 1 -0.05 -0.13 -0.07 -0.04 0.02 0.03 -0.30 0.22 0.24 13 1 -0.02 -0.26 0.00 0.04 -0.04 -0.03 0.33 -0.21 -0.25 14 8 -0.04 0.23 0.02 0.00 0.01 0.00 0.01 -0.00 0.00 15 1 -0.20 0.12 -0.10 -0.01 0.01 -0.01 -0.02 -0.02 -0.03 16 1 -0.01 0.23 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 17 6 -0.00 0.01 -0.11 -0.00 -0.00 -0.01 0.00 0.00 0.00 18 6 0.01 -0.14 0.02 0.14 0.08 -0.12 -0.02 -0.01 0.02 19 6 0.09 -0.11 0.05 -0.13 -0.09 0.12 0.02 0.01 -0.02 20 6 0.15 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.02 -0.09 0.01 0.14 0.09 -0.12 -0.02 -0.01 0.02 22 6 -0.04 -0.10 -0.07 -0.14 -0.09 0.11 0.02 0.01 -0.01 23 1 -0.06 -0.13 -0.03 -0.31 -0.20 0.26 0.04 0.03 -0.03 24 1 -0.11 -0.03 0.08 0.30 0.20 -0.26 -0.04 -0.03 0.03 25 1 0.23 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 26 1 0.07 -0.13 0.07 -0.30 -0.21 0.26 0.04 0.03 -0.04 27 1 -0.01 -0.30 0.03 0.32 0.18 -0.26 -0.04 -0.02 0.04 28 8 0.05 0.24 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.00 29 1 0.03 0.20 0.11 -0.01 0.03 -0.12 -0.01 -0.00 -0.02 30 1 0.02 0.26 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 447.1588 517.7218 527.7875 Red. masses -- 1.1625 4.0055 3.4228 Frc consts -- 0.1370 0.6326 0.5618 IR Inten -- 118.4891 32.7930 6.2065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.01 0.05 0.26 0.02 -0.03 0.03 2 6 -0.01 0.01 -0.01 0.02 -0.03 0.25 -0.03 -0.05 0.09 3 6 0.01 -0.01 0.00 0.07 -0.03 -0.12 -0.17 0.10 0.09 4 6 0.00 -0.01 0.00 -0.02 0.05 -0.08 -0.01 0.03 -0.01 5 6 -0.01 -0.00 0.00 -0.02 0.05 0.03 0.09 -0.03 -0.04 6 6 0.00 -0.00 -0.00 0.06 -0.05 -0.02 -0.07 0.08 0.08 7 6 0.00 0.00 0.00 -0.05 -0.00 0.03 0.05 -0.04 -0.06 8 6 -0.00 0.00 0.01 -0.04 0.02 -0.07 -0.03 0.02 -0.04 9 1 -0.00 0.01 0.01 -0.19 0.06 -0.02 0.09 -0.07 -0.14 10 1 0.00 0.01 -0.00 -0.18 0.02 0.13 0.20 -0.19 -0.17 11 1 0.00 -0.01 -0.01 0.09 -0.07 -0.00 -0.11 0.11 0.14 12 1 -0.02 0.00 0.00 -0.08 0.16 0.15 0.25 -0.13 -0.15 13 1 -0.00 -0.01 0.00 -0.10 0.16 -0.02 0.12 -0.01 -0.11 14 8 -0.03 0.01 -0.01 0.05 -0.12 -0.06 -0.02 -0.09 -0.02 15 1 -0.05 -0.03 -0.02 0.09 0.16 -0.08 0.02 0.00 0.00 16 1 -0.02 0.02 -0.00 -0.28 -0.04 0.37 -0.06 -0.04 0.11 17 6 -0.01 -0.01 0.03 -0.03 -0.03 -0.06 0.17 0.09 -0.14 18 6 0.01 0.02 -0.00 -0.02 -0.06 -0.07 0.01 0.01 -0.03 19 6 -0.01 0.01 -0.00 0.03 -0.03 0.01 -0.08 -0.04 0.06 20 6 -0.02 -0.00 0.01 0.01 0.01 0.03 0.09 0.09 -0.09 21 6 0.02 0.01 -0.01 -0.02 0.03 -0.01 -0.06 -0.03 0.07 22 6 0.00 0.00 0.01 -0.05 -0.03 -0.08 0.02 0.01 -0.00 23 1 0.02 0.01 -0.00 -0.11 -0.01 -0.09 -0.16 -0.08 0.13 24 1 0.05 0.02 -0.03 -0.05 0.08 0.02 -0.24 -0.16 0.23 25 1 -0.03 -0.01 0.01 0.01 0.01 0.07 0.13 0.11 -0.13 26 1 0.00 0.02 -0.01 0.06 -0.07 0.05 -0.26 -0.16 0.22 27 1 0.04 0.05 -0.02 -0.03 -0.13 -0.07 -0.15 -0.07 0.10 28 8 0.04 -0.02 -0.07 0.05 0.13 -0.08 0.04 -0.03 -0.03 29 1 0.08 -0.13 0.97 0.02 0.08 0.06 0.07 -0.03 0.17 30 1 -0.01 -0.03 -0.00 -0.26 0.07 0.37 -0.08 -0.01 0.07 19 20 21 A A A Frequencies -- 570.8790 629.2071 634.7306 Red. masses -- 3.4489 5.7621 6.4325 Frc consts -- 0.6622 1.3441 1.5269 IR Inten -- 27.0548 21.0273 0.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.01 0.16 -0.12 0.06 -0.02 0.00 0.01 2 6 0.06 -0.05 -0.01 0.14 0.11 0.04 0.01 0.00 0.00 3 6 -0.14 0.09 0.09 0.11 0.14 0.04 0.05 -0.04 0.10 4 6 -0.04 0.04 0.02 0.00 0.10 -0.08 0.18 0.09 0.16 5 6 0.07 -0.04 -0.05 -0.03 0.11 -0.14 0.05 0.24 -0.14 6 6 -0.09 0.06 0.07 -0.13 -0.13 -0.04 -0.04 0.04 -0.10 7 6 0.05 -0.05 -0.05 -0.02 -0.09 0.04 -0.20 -0.08 -0.18 8 6 -0.05 0.03 0.01 0.02 -0.08 0.11 -0.05 -0.22 0.12 9 1 0.10 -0.08 -0.12 -0.07 -0.16 0.02 0.03 -0.16 0.19 10 1 0.25 -0.20 -0.20 0.06 0.06 -0.03 -0.15 0.04 -0.22 11 1 -0.08 0.06 0.09 -0.08 -0.18 0.04 0.08 -0.10 0.19 12 1 0.28 -0.17 -0.20 0.10 0.17 -0.07 -0.04 0.19 -0.21 13 1 0.12 -0.05 -0.10 -0.04 -0.06 -0.03 0.13 -0.03 0.20 14 8 0.03 -0.14 -0.02 -0.10 0.02 0.02 0.02 -0.02 0.00 15 1 0.09 -0.11 0.03 -0.06 -0.15 0.09 0.02 -0.01 0.01 16 1 0.12 -0.08 -0.03 0.13 0.21 0.05 0.03 0.02 -0.00 17 6 -0.13 -0.08 0.09 0.13 -0.15 0.04 -0.04 -0.03 -0.07 18 6 -0.04 -0.04 0.02 0.01 -0.12 -0.08 -0.13 0.06 -0.11 19 6 0.07 0.03 -0.05 -0.04 -0.14 -0.15 -0.03 0.19 0.10 20 6 -0.08 -0.06 0.08 -0.13 0.15 -0.05 0.04 0.03 0.07 21 6 0.05 0.04 -0.06 -0.03 0.10 0.04 0.15 -0.06 0.13 22 6 -0.05 -0.02 0.01 0.03 0.10 0.11 0.03 -0.17 -0.09 23 1 0.09 0.08 -0.13 -0.08 0.19 0.02 -0.03 -0.13 -0.13 24 1 0.24 0.18 -0.22 0.03 -0.09 -0.02 0.11 0.04 0.16 25 1 -0.08 -0.05 0.09 -0.07 0.21 0.04 -0.06 -0.09 -0.13 26 1 0.28 0.15 -0.21 0.09 -0.22 -0.06 0.03 0.14 0.15 27 1 0.11 0.04 -0.11 -0.05 0.06 -0.03 -0.10 -0.04 -0.14 28 8 0.05 0.14 -0.02 -0.06 0.01 0.02 -0.01 -0.01 -0.00 29 1 -0.03 0.08 -0.04 -0.25 -0.15 -0.01 0.00 -0.00 -0.01 30 1 0.13 0.08 -0.03 0.17 -0.22 0.06 -0.05 0.02 0.02 22 23 24 A A A Frequencies -- 637.1289 661.0981 712.1850 Red. masses -- 6.2559 5.9574 1.6334 Frc consts -- 1.4962 1.5340 0.4881 IR Inten -- 5.2109 20.0105 89.9483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.15 0.05 -0.07 0.00 0.00 0.01 2 6 0.05 0.04 -0.03 0.16 0.06 0.08 -0.00 0.00 0.00 3 6 0.01 0.09 -0.06 0.12 0.18 0.01 -0.02 0.01 0.01 4 6 -0.14 -0.03 -0.15 -0.06 0.12 -0.16 0.01 -0.01 -0.01 5 6 -0.05 -0.15 0.05 -0.03 0.08 -0.13 -0.03 0.02 0.02 6 6 -0.02 -0.08 0.06 -0.13 -0.17 -0.00 0.01 -0.01 -0.01 7 6 0.15 0.03 0.16 0.06 -0.06 0.12 -0.03 0.02 0.02 8 6 0.05 0.14 -0.04 0.05 -0.01 0.09 0.01 -0.01 -0.01 9 1 -0.04 0.06 -0.14 -0.09 -0.14 -0.05 0.09 -0.06 -0.07 10 1 0.16 -0.01 0.16 0.15 0.07 0.04 0.04 -0.03 -0.03 11 1 -0.09 0.00 -0.14 -0.11 -0.19 -0.01 0.12 -0.08 -0.08 12 1 0.08 -0.09 0.12 0.19 0.18 -0.03 0.04 -0.03 -0.03 13 1 -0.11 -0.01 -0.17 -0.08 -0.03 -0.13 0.10 -0.06 -0.07 14 8 -0.05 0.03 0.00 0.02 -0.13 -0.03 0.00 -0.01 -0.00 15 1 -0.04 -0.08 0.04 0.07 -0.09 -0.00 0.00 0.00 -0.00 16 1 0.08 0.06 -0.04 0.31 0.09 0.02 0.01 -0.00 0.00 17 6 -0.00 -0.11 -0.08 -0.10 0.15 -0.01 -0.06 -0.03 0.05 18 6 -0.19 0.04 -0.19 0.06 0.11 0.14 0.04 0.03 -0.04 19 6 -0.06 0.21 0.08 0.04 0.07 0.10 -0.09 -0.06 0.08 20 6 -0.01 0.10 0.08 0.11 -0.15 0.01 0.04 0.02 -0.03 21 6 0.21 -0.05 0.20 -0.05 -0.06 -0.10 -0.09 -0.06 0.07 22 6 0.06 -0.20 -0.07 -0.05 -0.01 -0.07 0.04 0.02 -0.04 23 1 -0.06 -0.10 -0.18 0.08 -0.11 0.05 0.32 0.21 -0.29 24 1 0.20 0.02 0.21 -0.12 0.06 -0.05 0.13 0.09 -0.11 25 1 -0.12 -0.03 -0.18 0.09 -0.16 0.01 0.40 0.25 -0.33 26 1 0.10 0.13 0.16 -0.15 0.16 0.01 0.14 0.09 -0.11 27 1 -0.15 -0.01 -0.22 0.08 -0.02 0.12 0.34 0.21 -0.28 28 8 -0.04 -0.02 0.01 -0.05 -0.13 0.03 0.00 0.01 -0.00 29 1 -0.11 -0.07 -0.03 0.11 0.00 0.08 -0.01 0.01 -0.02 30 1 0.08 -0.06 -0.03 -0.28 0.07 -0.02 0.01 -0.00 0.00 25 26 27 A A A Frequencies -- 713.3028 768.5965 781.0886 Red. masses -- 1.6322 2.0430 2.0829 Frc consts -- 0.4893 0.7111 0.7487 IR Inten -- 48.1996 25.1628 65.0667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.00 -0.05 0.00 0.00 0.02 2 6 0.00 -0.00 0.00 -0.02 -0.00 0.05 0.01 -0.00 0.02 3 6 -0.06 0.04 0.04 -0.10 0.07 0.08 0.12 -0.08 -0.09 4 6 0.04 -0.03 -0.03 0.05 -0.03 -0.04 -0.05 0.03 0.04 5 6 -0.09 0.06 0.07 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 0.04 -0.02 -0.03 0.07 -0.05 -0.05 -0.06 0.05 0.05 7 6 -0.09 0.06 0.07 -0.01 0.00 0.01 0.00 -0.01 -0.01 8 6 0.04 -0.03 -0.04 0.05 -0.03 -0.05 -0.05 0.03 0.03 9 1 0.32 -0.22 -0.26 -0.03 0.01 0.00 -0.01 0.01 0.01 10 1 0.13 -0.10 -0.10 -0.28 0.18 0.21 0.27 -0.20 -0.22 11 1 0.41 -0.27 -0.31 -0.22 0.14 0.17 0.26 -0.17 -0.19 12 1 0.14 -0.09 -0.10 -0.27 0.20 0.21 0.29 -0.21 -0.22 13 1 0.35 -0.23 -0.26 -0.03 0.02 0.01 0.01 -0.01 -0.00 14 8 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.05 -0.00 15 1 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.02 0.04 -0.00 16 1 0.01 0.01 0.00 0.03 0.01 0.03 -0.08 0.01 0.06 17 6 0.02 0.01 -0.01 0.11 0.07 -0.09 0.11 0.07 -0.09 18 6 -0.01 -0.01 0.01 -0.05 -0.03 0.05 -0.04 -0.03 0.04 19 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 20 6 -0.01 -0.01 0.01 -0.07 -0.04 0.05 -0.06 -0.04 0.05 21 6 0.03 0.02 -0.02 0.02 0.01 -0.00 0.00 0.01 -0.01 22 6 -0.01 -0.01 0.01 -0.04 -0.03 0.06 -0.04 -0.03 0.04 23 1 -0.09 -0.06 0.08 0.03 0.01 0.00 -0.01 -0.01 0.01 24 1 -0.04 -0.02 0.03 0.30 0.16 -0.25 0.25 0.16 -0.22 25 1 -0.11 -0.07 0.09 0.23 0.15 -0.21 0.24 0.15 -0.19 26 1 -0.04 -0.03 0.03 0.30 0.19 -0.25 0.27 0.18 -0.23 27 1 -0.09 -0.06 0.08 0.03 0.02 -0.02 0.01 0.00 0.00 28 8 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.05 -0.00 29 1 0.00 0.00 0.01 0.02 -0.01 0.02 0.01 -0.02 -0.01 30 1 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.09 -0.01 0.06 28 29 30 A A A Frequencies -- 840.2883 855.6108 858.1985 Red. masses -- 4.0131 1.6706 1.2821 Frc consts -- 1.6695 0.7206 0.5563 IR Inten -- 32.2544 5.2896 0.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.14 0.09 -0.04 0.03 -0.04 0.02 -0.01 0.01 2 6 0.16 0.04 0.01 0.10 0.06 0.06 -0.03 -0.01 -0.01 3 6 -0.02 0.02 0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.04 0.04 -0.03 -0.00 0.04 0.04 -0.02 -0.03 5 6 0.00 -0.06 0.05 -0.02 -0.03 0.06 0.04 -0.01 -0.04 6 6 0.04 0.02 -0.00 0.02 0.02 0.01 -0.01 -0.00 -0.00 7 6 -0.06 -0.01 -0.07 -0.03 -0.03 -0.08 -0.03 0.03 0.04 8 6 -0.04 0.01 -0.07 -0.01 -0.00 -0.08 -0.03 0.02 0.04 9 1 -0.01 -0.00 -0.08 -0.21 0.13 0.07 0.26 -0.18 -0.19 10 1 -0.16 -0.08 0.00 -0.26 0.02 0.10 0.29 -0.15 -0.20 11 1 -0.04 0.07 0.08 0.02 0.02 0.03 0.00 -0.01 -0.01 12 1 -0.11 -0.07 0.05 0.13 -0.18 -0.11 -0.25 0.19 0.19 13 1 0.04 -0.04 0.01 0.18 -0.13 -0.12 -0.27 0.19 0.20 14 8 -0.08 0.08 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 15 1 -0.03 -0.18 0.10 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 0.08 0.18 0.04 0.19 0.13 0.02 -0.04 -0.03 -0.01 17 6 0.02 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 18 6 -0.00 0.07 0.07 0.04 0.02 -0.04 0.03 0.03 -0.02 19 6 0.00 0.13 0.11 0.04 0.01 -0.05 0.03 0.03 -0.02 20 6 0.06 -0.07 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.00 21 6 -0.13 0.02 -0.15 -0.02 -0.03 0.06 -0.04 -0.02 0.02 22 6 -0.09 -0.03 -0.14 -0.02 -0.02 0.06 -0.04 -0.02 0.02 23 1 -0.12 -0.07 -0.09 0.29 0.18 -0.22 0.20 0.13 -0.20 24 1 -0.27 0.20 -0.04 0.29 0.12 -0.21 0.21 0.16 -0.20 25 1 0.06 -0.06 0.06 -0.03 -0.01 0.00 0.02 0.00 -0.01 26 1 -0.09 0.23 -0.00 -0.26 -0.20 0.22 -0.22 -0.12 0.18 27 1 0.06 0.06 0.02 -0.26 -0.17 0.21 -0.23 -0.14 0.19 28 8 -0.03 -0.03 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.00 29 1 -0.31 -0.27 -0.03 0.02 0.02 0.01 -0.02 -0.01 -0.01 30 1 0.30 -0.31 0.08 -0.11 0.05 -0.01 0.05 -0.02 0.00 31 32 33 A A A Frequencies -- 861.3377 927.0303 934.0998 Red. masses -- 2.1388 1.4625 1.4493 Frc consts -- 0.9349 0.7405 0.7451 IR Inten -- 12.4553 5.4769 9.4846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.06 -0.04 0.01 0.06 0.00 0.02 0.01 2 6 0.14 0.09 0.08 0.03 0.01 -0.05 0.01 -0.03 0.00 3 6 0.03 0.01 0.00 0.02 -0.01 -0.02 0.03 -0.03 -0.03 4 6 0.03 -0.05 -0.00 -0.04 0.03 0.04 -0.06 0.04 0.04 5 6 0.03 -0.09 0.03 0.01 -0.02 -0.00 0.01 0.00 -0.01 6 6 0.03 0.03 0.02 0.04 -0.03 -0.04 0.05 -0.03 -0.04 7 6 -0.11 0.01 -0.06 0.00 -0.00 -0.00 0.01 0.00 0.01 8 6 -0.08 0.04 -0.05 -0.04 0.03 0.03 -0.05 0.03 0.05 9 1 0.16 -0.14 -0.26 0.24 -0.17 -0.19 0.28 -0.20 -0.22 10 1 0.11 -0.29 -0.22 -0.01 0.01 0.01 0.01 0.01 0.00 11 1 0.05 0.01 0.03 -0.27 0.18 0.19 -0.30 0.21 0.23 12 1 -0.28 0.05 0.18 -0.07 0.02 0.04 -0.04 0.04 0.03 13 1 -0.24 0.15 0.21 0.26 -0.17 -0.18 0.31 -0.20 -0.23 14 8 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.01 0.02 -0.00 15 1 0.01 -0.02 0.00 0.04 -0.10 0.05 -0.01 0.02 0.00 16 1 0.27 0.17 0.03 0.01 0.01 -0.04 -0.06 -0.03 0.03 17 6 -0.02 -0.00 0.01 -0.03 -0.01 0.02 0.03 0.03 -0.03 18 6 -0.02 -0.03 0.01 0.05 0.03 -0.05 -0.05 -0.03 0.04 19 6 -0.03 -0.05 -0.01 -0.01 -0.02 0.00 0.01 -0.00 -0.01 20 6 -0.01 0.02 -0.01 -0.05 -0.03 0.04 0.04 0.03 -0.04 21 6 0.06 0.01 0.02 -0.00 -0.00 0.01 0.01 0.00 0.00 22 6 0.05 0.02 0.02 0.05 0.03 -0.04 -0.04 -0.02 0.04 23 1 -0.10 -0.08 0.17 -0.26 -0.18 0.25 0.23 0.16 -0.21 24 1 -0.12 -0.19 0.18 0.02 0.01 -0.01 0.01 -0.01 0.01 25 1 -0.06 -0.02 0.01 0.30 0.20 -0.24 -0.25 -0.16 0.22 26 1 0.17 0.04 -0.13 0.06 0.01 -0.04 -0.03 -0.03 0.02 27 1 0.18 0.11 -0.16 -0.30 -0.19 0.24 0.26 0.16 -0.22 28 8 -0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 29 1 0.05 0.04 0.02 0.04 0.04 0.01 0.02 0.01 -0.01 30 1 -0.17 0.08 -0.02 -0.02 -0.01 0.05 -0.05 0.03 0.03 34 35 36 A A A Frequencies -- 986.2968 987.5614 999.7461 Red. masses -- 1.3814 1.3811 2.1772 Frc consts -- 0.7918 0.7936 1.2821 IR Inten -- 0.1385 0.2268 5.6904 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 -0.07 0.03 0.18 2 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.05 0.04 -0.17 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.05 0.02 4 6 -0.00 0.00 0.00 0.06 -0.04 -0.05 0.03 -0.01 0.02 5 6 0.00 -0.00 -0.00 -0.07 0.04 0.05 0.02 -0.05 0.01 6 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.05 0.02 0.01 7 6 -0.00 0.00 0.00 0.06 -0.04 -0.05 0.03 -0.01 -0.02 8 6 0.00 -0.00 -0.00 -0.07 0.04 0.05 0.01 -0.01 -0.00 9 1 -0.02 0.01 0.01 0.33 -0.25 -0.28 -0.01 -0.01 -0.01 10 1 0.02 -0.01 -0.01 -0.32 0.22 0.24 -0.15 0.14 0.11 11 1 -0.00 -0.00 0.00 -0.05 0.05 0.04 0.18 -0.13 -0.23 12 1 -0.02 0.02 0.01 0.37 -0.26 -0.28 -0.18 0.04 0.11 13 1 0.02 -0.01 -0.01 -0.33 0.22 0.24 0.00 0.04 0.05 14 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 15 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.14 -0.41 0.19 16 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.05 -0.14 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.05 -0.02 18 6 0.06 0.04 -0.05 0.00 0.00 -0.00 -0.03 -0.01 -0.02 19 6 -0.07 -0.04 0.06 -0.00 -0.00 0.00 -0.03 -0.05 0.01 20 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 -0.03 21 6 0.06 0.04 -0.05 0.00 0.00 -0.00 -0.03 -0.02 0.04 22 6 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 23 1 0.32 0.23 -0.30 0.02 0.01 -0.02 -0.01 -0.03 0.03 24 1 -0.31 -0.20 0.27 -0.01 -0.01 0.01 0.21 0.17 -0.17 25 1 -0.05 -0.04 0.04 -0.01 -0.00 0.01 -0.25 -0.16 0.30 26 1 0.36 0.24 -0.31 0.02 0.01 -0.02 0.23 0.07 -0.16 27 1 -0.33 -0.21 0.27 -0.02 -0.01 0.01 -0.02 0.02 -0.02 28 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 29 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.16 0.13 0.02 30 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.18 37 38 39 A A A Frequencies -- 1005.5552 1007.8073 1018.2571 Red. masses -- 1.3432 1.5824 5.8515 Frc consts -- 0.8002 0.9470 3.5747 IR Inten -- 1.1492 7.0464 69.1409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.02 -0.09 -0.05 -0.04 0.02 2 6 0.02 -0.01 -0.03 -0.00 -0.05 0.09 0.17 -0.23 0.02 3 6 -0.01 0.01 0.00 0.01 -0.03 -0.00 -0.06 -0.02 0.03 4 6 -0.01 0.00 0.01 -0.04 0.01 -0.01 -0.03 -0.03 -0.08 5 6 0.03 -0.02 -0.02 0.05 -0.00 -0.05 -0.01 0.07 -0.04 6 6 -0.04 0.03 0.03 -0.03 0.05 0.05 0.07 0.05 0.01 7 6 0.04 -0.03 -0.03 0.05 -0.04 -0.03 0.01 -0.00 0.04 8 6 -0.02 0.01 0.02 -0.03 0.01 0.03 0.01 -0.05 0.01 9 1 0.10 -0.09 -0.09 0.19 -0.14 -0.15 -0.09 0.02 0.11 10 1 -0.23 0.16 0.18 -0.30 0.17 0.24 0.08 -0.12 0.00 11 1 0.26 -0.17 -0.20 0.33 -0.20 -0.19 0.02 0.08 0.13 12 1 -0.21 0.13 0.15 -0.24 0.21 0.18 0.10 0.02 -0.11 13 1 0.07 -0.05 -0.05 0.12 -0.12 -0.13 -0.21 0.01 0.05 14 8 -0.00 0.01 -0.00 -0.02 0.03 -0.00 -0.08 0.16 -0.05 15 1 0.02 -0.07 0.03 -0.07 0.19 -0.08 -0.00 -0.12 0.09 16 1 -0.01 -0.01 -0.02 0.03 -0.05 0.07 0.13 -0.18 0.02 17 6 0.00 0.01 -0.00 -0.02 -0.02 0.01 -0.03 -0.01 0.00 18 6 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.18 0.01 -0.22 19 6 0.04 0.02 -0.04 -0.03 0.00 0.03 -0.00 0.01 0.01 20 6 -0.04 -0.05 0.05 0.02 0.03 -0.03 0.18 -0.24 0.03 21 6 0.05 0.03 -0.04 -0.03 -0.02 0.02 -0.01 -0.00 0.01 22 6 -0.03 -0.01 0.03 0.03 0.01 -0.02 0.03 0.25 0.19 23 1 0.16 0.12 -0.14 -0.13 -0.09 0.12 -0.04 0.20 0.27 24 1 -0.28 -0.17 0.25 0.18 0.09 -0.16 0.05 0.04 -0.03 25 1 0.32 0.18 -0.24 -0.20 -0.11 0.11 0.16 -0.28 0.03 26 1 -0.25 -0.17 0.20 0.14 0.13 -0.12 -0.03 0.03 -0.03 27 1 0.12 0.09 -0.12 -0.09 -0.09 0.11 -0.20 -0.01 -0.22 28 8 -0.01 -0.01 -0.00 0.02 0.02 0.01 0.03 0.04 0.00 29 1 0.03 0.02 -0.00 -0.07 -0.06 -0.01 0.01 0.03 -0.02 30 1 -0.02 0.01 0.04 0.01 0.02 -0.08 -0.20 0.07 0.09 40 41 42 A A A Frequencies -- 1019.2878 1022.6449 1044.2747 Red. masses -- 6.2522 5.2871 3.1823 Frc consts -- 3.8272 3.2578 2.0447 IR Inten -- 6.0511 117.4577 40.5591 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.13 0.02 -0.05 0.14 0.17 0.01 2 6 0.00 0.09 -0.03 -0.21 0.28 0.01 0.01 -0.05 0.02 3 6 0.00 0.03 -0.00 0.07 0.03 -0.04 -0.03 -0.00 0.01 4 6 -0.23 -0.02 -0.29 -0.01 0.03 0.03 0.01 -0.02 0.02 5 6 -0.00 -0.04 0.04 0.01 -0.08 0.06 -0.01 0.04 -0.04 6 6 0.24 0.31 0.04 -0.03 -0.01 -0.01 0.01 0.02 0.00 7 6 -0.04 0.00 -0.03 -0.02 0.01 -0.06 0.02 -0.01 0.05 8 6 0.01 -0.30 0.25 -0.01 0.00 0.03 -0.01 0.00 -0.03 9 1 -0.05 -0.25 0.32 0.12 -0.07 -0.06 -0.08 -0.01 -0.04 10 1 0.02 -0.06 -0.05 -0.07 0.13 -0.03 0.00 -0.09 0.07 11 1 0.21 0.35 0.04 -0.00 -0.02 -0.12 0.02 0.01 0.01 12 1 -0.03 -0.06 -0.01 -0.08 -0.03 0.13 -0.07 -0.00 -0.09 13 1 -0.23 0.01 -0.31 0.20 0.01 -0.12 -0.04 -0.09 0.06 14 8 0.02 -0.04 0.01 0.09 -0.19 0.07 -0.01 0.01 -0.00 15 1 0.02 -0.07 0.02 -0.04 0.23 -0.15 -0.04 0.08 -0.04 16 1 -0.02 0.05 -0.01 -0.20 0.21 0.02 -0.07 -0.07 0.06 17 6 0.01 0.01 0.00 0.02 -0.01 0.01 -0.05 0.04 0.03 18 6 0.03 -0.00 0.03 -0.14 0.01 -0.18 0.01 0.07 0.04 19 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.05 -0.14 -0.16 20 6 -0.03 0.04 -0.00 0.15 -0.17 0.03 0.06 -0.07 0.03 21 6 0.00 0.00 -0.00 -0.03 0.00 -0.02 0.08 0.06 0.15 22 6 -0.01 -0.05 -0.03 0.01 0.16 0.11 -0.04 -0.02 -0.09 23 1 0.02 -0.03 -0.06 -0.06 0.14 0.16 -0.30 0.05 -0.16 24 1 -0.01 0.01 0.01 0.02 0.10 -0.05 0.00 0.40 0.24 25 1 -0.02 0.05 0.02 0.11 -0.20 0.10 0.10 -0.05 0.10 26 1 0.02 -0.02 0.00 0.03 0.04 -0.04 -0.23 -0.01 -0.32 27 1 0.02 0.01 0.04 -0.20 0.00 -0.14 -0.18 0.33 0.20 28 8 -0.02 -0.03 -0.00 -0.04 -0.05 -0.00 -0.07 -0.11 -0.03 29 1 0.03 0.01 0.01 -0.12 -0.14 0.02 -0.03 -0.08 -0.02 30 1 0.03 -0.01 0.02 0.30 -0.05 -0.13 0.14 0.12 -0.00 43 44 45 A A A Frequencies -- 1049.2597 1054.8662 1099.9275 Red. masses -- 2.1944 3.1780 1.6487 Frc consts -- 1.4234 2.0835 1.1752 IR Inten -- 2.2640 62.8372 11.0969 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.15 0.25 0.02 -0.04 -0.04 -0.00 2 6 -0.02 0.07 -0.01 0.02 -0.09 0.01 -0.03 0.02 -0.01 3 6 -0.00 -0.01 -0.01 -0.04 0.00 0.01 0.02 -0.03 0.03 4 6 0.01 -0.06 0.07 0.01 0.00 -0.01 -0.06 -0.05 -0.04 5 6 -0.05 0.08 -0.14 0.01 0.00 0.02 0.01 0.06 -0.04 6 6 0.07 0.09 0.01 -0.02 -0.03 -0.00 0.02 -0.03 0.06 7 6 0.08 -0.05 0.15 -0.01 0.01 -0.02 -0.04 -0.02 -0.04 8 6 -0.06 -0.00 -0.08 0.02 0.00 0.01 0.03 0.08 -0.02 9 1 -0.33 -0.17 -0.25 0.06 0.07 0.09 0.27 0.21 0.12 10 1 -0.03 -0.38 0.26 0.02 0.08 -0.04 -0.11 -0.17 0.02 11 1 0.06 0.12 -0.02 -0.01 -0.04 0.01 0.15 -0.17 0.35 12 1 -0.33 -0.10 -0.35 0.07 0.04 0.06 0.14 0.15 0.05 13 1 -0.09 -0.34 0.16 -0.01 0.08 -0.00 -0.16 -0.30 0.04 14 8 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.01 -0.01 0.01 15 1 0.02 -0.03 0.00 -0.04 0.08 -0.04 -0.00 0.02 -0.01 16 1 0.01 0.09 -0.02 -0.09 -0.14 0.06 0.10 0.07 -0.06 17 6 0.01 -0.00 0.00 -0.05 0.02 0.04 0.02 0.02 0.02 18 6 -0.01 -0.02 -0.02 -0.02 -0.03 -0.08 -0.06 0.04 -0.03 19 6 0.02 0.02 0.04 0.05 0.01 0.07 0.01 -0.05 -0.03 20 6 -0.01 0.02 0.00 -0.05 0.09 0.01 0.03 0.02 0.05 21 6 -0.03 -0.01 -0.04 -0.07 -0.04 -0.11 -0.04 0.02 -0.03 22 6 0.01 -0.00 0.02 0.06 -0.02 0.04 0.03 -0.07 -0.01 23 1 0.09 -0.04 0.06 0.31 -0.23 0.28 0.23 -0.17 0.09 24 1 -0.00 -0.09 -0.07 0.01 -0.26 -0.18 -0.10 0.17 0.02 25 1 -0.01 0.03 0.01 0.01 0.17 0.14 0.15 0.16 0.30 26 1 0.09 -0.03 0.09 0.35 -0.17 0.27 0.11 -0.12 0.04 27 1 0.02 -0.08 -0.05 -0.04 -0.24 -0.08 -0.13 0.28 0.03 28 8 -0.01 -0.01 -0.00 -0.10 -0.14 -0.04 0.01 0.02 0.01 29 1 0.01 0.00 0.01 0.04 -0.03 -0.01 0.04 0.05 0.01 30 1 0.02 -0.01 -0.00 0.10 0.24 0.03 0.08 -0.10 -0.05 46 47 48 A A A Frequencies -- 1105.9089 1179.0419 1179.9561 Red. masses -- 1.6324 1.1408 1.1344 Frc consts -- 1.1763 0.9343 0.9305 IR Inten -- 1.9867 1.4226 0.0826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.04 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.02 -0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.01 0.00 0.00 4 6 0.05 0.05 0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 5 6 -0.01 -0.05 0.03 -0.01 -0.00 -0.01 -0.04 -0.02 -0.03 6 6 -0.02 0.02 -0.05 0.00 -0.01 0.01 0.03 -0.03 0.06 7 6 0.03 0.02 0.03 0.00 0.01 -0.00 0.02 0.05 -0.02 8 6 -0.04 -0.07 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 9 1 -0.25 -0.20 -0.13 -0.03 -0.02 -0.02 -0.14 -0.09 -0.10 10 1 0.10 0.16 -0.02 0.03 0.08 -0.03 0.17 0.43 -0.16 11 1 -0.13 0.15 -0.31 0.04 -0.05 0.10 0.24 -0.27 0.56 12 1 -0.11 -0.12 -0.04 -0.06 -0.04 -0.04 -0.34 -0.22 -0.24 13 1 0.15 0.28 -0.06 0.01 0.04 -0.01 0.05 0.13 -0.05 14 8 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.09 -0.04 -0.01 0.04 -0.02 -0.00 0.01 -0.01 16 1 0.08 -0.05 0.01 0.05 -0.01 -0.02 0.01 0.00 -0.01 17 6 0.01 0.02 0.03 0.01 -0.01 0.01 -0.00 0.00 -0.00 18 6 -0.06 0.05 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 19 6 0.01 -0.05 -0.03 -0.04 0.03 -0.02 0.01 -0.00 0.00 20 6 0.03 0.02 0.05 0.03 0.03 0.06 -0.01 -0.01 -0.01 21 6 -0.04 0.02 -0.03 0.01 -0.05 -0.02 -0.00 0.01 0.00 22 6 0.03 -0.07 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.27 -0.21 0.13 -0.17 0.10 -0.11 0.02 -0.01 0.02 24 1 -0.11 0.18 0.02 0.16 -0.44 -0.15 -0.03 0.08 0.03 25 1 0.16 0.17 0.32 0.26 0.28 0.53 -0.05 -0.06 -0.10 26 1 0.11 -0.12 0.04 -0.33 0.22 -0.23 0.07 -0.04 0.05 27 1 -0.16 0.32 0.05 0.05 -0.13 -0.05 -0.01 0.02 0.01 28 8 0.02 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.01 0.00 0.00 0.04 0.04 0.01 0.00 0.00 0.00 30 1 -0.04 -0.07 -0.04 0.03 -0.02 -0.01 0.02 -0.00 -0.00 49 50 51 A A A Frequencies -- 1198.8166 1199.7708 1206.0349 Red. masses -- 1.1556 1.1460 1.4320 Frc consts -- 0.9785 0.9719 1.2272 IR Inten -- 6.9958 2.3951 80.4907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.05 0.06 0.05 2 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.01 3 6 0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.02 0.00 0.02 4 6 -0.00 0.00 -0.00 0.02 0.05 -0.02 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.01 -0.04 0.02 0.00 0.01 -0.01 8 6 -0.00 -0.00 -0.00 0.03 0.02 0.03 -0.01 -0.01 -0.01 9 1 -0.02 -0.01 -0.02 0.37 0.23 0.26 -0.08 -0.04 -0.05 10 1 0.01 0.01 -0.00 -0.15 -0.39 0.15 0.00 0.01 -0.01 11 1 -0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.02 0.03 -0.05 12 1 0.02 0.02 0.02 -0.34 -0.22 -0.25 0.06 0.03 0.04 13 1 -0.00 -0.01 0.00 0.19 0.48 -0.17 -0.01 -0.03 0.01 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 15 1 -0.02 0.09 -0.04 -0.01 0.03 -0.01 -0.12 0.43 -0.18 16 1 0.09 -0.03 -0.03 0.06 0.03 -0.01 0.43 -0.15 -0.18 17 6 0.04 -0.03 0.02 0.01 -0.01 0.00 0.10 -0.08 0.04 18 6 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 -0.05 -0.02 19 6 0.03 -0.01 0.03 -0.00 0.00 0.00 -0.03 0.05 0.01 20 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 21 6 0.00 -0.04 -0.03 -0.00 0.00 -0.00 -0.04 0.02 -0.02 22 6 -0.04 0.02 -0.03 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 23 1 -0.41 0.24 -0.27 -0.02 0.01 -0.01 -0.03 0.01 -0.03 24 1 0.11 -0.33 -0.13 -0.01 0.02 0.00 -0.14 0.32 0.06 25 1 -0.02 -0.03 -0.05 -0.01 -0.01 -0.01 -0.04 -0.06 -0.10 26 1 0.35 -0.21 0.26 0.00 0.00 0.00 -0.14 0.12 -0.07 27 1 -0.17 0.47 0.15 -0.00 0.01 0.00 0.05 -0.10 -0.04 28 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 29 1 0.10 0.09 0.01 0.04 0.04 0.01 0.32 0.30 0.04 30 1 0.06 -0.01 -0.02 0.03 -0.01 -0.01 0.26 -0.09 -0.07 52 53 54 A A A Frequencies -- 1212.2586 1214.4011 1258.9875 Red. masses -- 1.9824 2.2495 1.2864 Frc consts -- 1.7164 1.9546 1.2014 IR Inten -- 22.1814 3.2027 33.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.08 -0.01 0.02 -0.04 -0.01 -0.01 0.06 2 6 -0.02 -0.05 -0.03 -0.04 -0.08 -0.04 0.02 0.03 -0.06 3 6 0.07 0.09 0.02 0.13 0.22 -0.01 -0.03 -0.03 -0.00 4 6 0.01 0.02 -0.00 0.02 0.01 0.02 -0.00 -0.01 -0.00 5 6 -0.01 -0.04 0.01 -0.02 -0.07 0.04 0.00 0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 7 6 -0.03 -0.02 -0.02 -0.07 -0.05 -0.05 0.01 0.00 0.01 8 6 0.01 0.01 0.00 0.05 0.04 0.03 -0.00 -0.00 -0.00 9 1 -0.05 -0.02 -0.03 -0.03 -0.01 -0.04 0.03 0.02 0.03 10 1 -0.09 -0.16 0.02 -0.15 -0.25 0.02 0.02 0.03 0.00 11 1 -0.00 0.02 -0.02 0.04 -0.02 0.07 0.00 -0.01 0.01 12 1 -0.08 -0.09 -0.04 -0.23 -0.22 -0.11 0.02 0.03 0.01 13 1 -0.03 -0.09 0.04 -0.10 -0.30 0.14 0.00 0.03 -0.01 14 8 -0.02 -0.01 0.02 -0.01 0.01 -0.00 -0.01 -0.02 0.03 15 1 -0.14 0.41 -0.18 -0.01 0.03 -0.01 -0.12 0.33 -0.16 16 1 0.30 -0.26 -0.16 -0.41 -0.42 0.10 0.30 -0.03 -0.18 17 6 -0.09 0.18 -0.01 0.04 -0.10 -0.01 -0.01 -0.05 -0.06 18 6 -0.02 0.00 -0.01 0.01 0.01 0.01 0.01 0.02 0.03 19 6 0.01 -0.06 -0.03 -0.00 0.02 0.02 0.02 -0.00 0.02 20 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 21 6 0.05 -0.03 0.04 -0.03 0.02 -0.02 -0.01 0.02 0.00 22 6 -0.04 0.03 -0.02 0.03 -0.02 0.02 0.02 -0.01 0.03 23 1 0.06 -0.01 0.03 -0.01 0.00 -0.01 0.06 -0.02 0.05 24 1 0.12 -0.20 -0.01 -0.05 0.06 -0.00 0.02 -0.06 -0.02 25 1 -0.04 -0.02 -0.05 0.03 0.03 0.06 0.02 0.02 0.04 26 1 0.17 -0.16 0.08 -0.09 0.08 -0.04 -0.08 0.07 -0.05 27 1 0.08 -0.25 -0.11 -0.05 0.17 0.07 -0.03 0.17 0.07 28 8 0.03 0.01 -0.00 0.00 0.01 -0.00 0.03 -0.01 -0.02 29 1 -0.16 -0.16 -0.01 0.01 0.02 -0.02 -0.38 -0.36 -0.05 30 1 0.33 -0.28 -0.05 -0.27 0.23 0.06 -0.22 0.54 0.14 55 56 57 A A A Frequencies -- 1296.5118 1332.6504 1337.7863 Red. masses -- 2.2752 3.6186 1.7710 Frc consts -- 2.2533 3.7864 1.8674 IR Inten -- 24.9564 13.7133 24.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.02 0.03 -0.03 -0.05 -0.02 0.03 2 6 -0.12 -0.10 0.01 -0.00 -0.01 -0.04 -0.05 -0.01 0.09 3 6 0.14 -0.02 0.16 0.01 -0.00 0.02 -0.01 0.04 -0.08 4 6 0.02 0.09 -0.06 -0.00 0.00 -0.01 -0.03 -0.07 0.03 5 6 -0.07 -0.06 -0.04 -0.01 -0.01 -0.01 0.06 0.04 0.05 6 6 0.03 -0.02 0.06 0.00 -0.00 0.01 -0.03 0.04 -0.08 7 6 0.00 0.07 -0.06 0.00 0.01 -0.01 -0.04 -0.08 0.03 8 6 -0.05 -0.01 -0.05 -0.00 0.00 -0.00 0.06 0.05 0.05 9 1 -0.22 -0.13 -0.18 -0.03 -0.02 -0.02 -0.09 -0.05 -0.06 10 1 -0.14 -0.30 0.07 -0.02 -0.05 0.01 0.03 0.08 -0.03 11 1 -0.04 0.05 -0.09 0.00 -0.01 0.01 0.04 -0.04 0.09 12 1 0.13 0.08 0.10 0.03 0.02 0.02 -0.09 -0.07 -0.06 13 1 0.05 0.14 -0.09 0.01 0.04 -0.02 0.04 0.07 -0.04 14 8 0.03 0.02 -0.01 0.00 -0.00 0.01 0.01 0.02 -0.04 15 1 0.10 -0.31 0.13 -0.02 0.04 -0.02 0.12 -0.37 0.15 16 1 0.15 0.52 -0.09 -0.03 0.11 -0.03 0.29 0.01 -0.04 17 6 -0.00 -0.02 -0.02 0.11 0.08 0.19 0.01 0.00 0.00 18 6 0.00 0.01 0.01 0.06 -0.17 -0.06 0.01 -0.02 -0.00 19 6 0.01 -0.00 0.01 -0.14 0.09 -0.10 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.01 0.08 0.08 0.15 0.01 0.01 0.02 21 6 -0.00 0.01 0.00 0.05 -0.17 -0.07 0.01 -0.02 -0.00 22 6 0.01 -0.00 0.01 -0.13 0.08 -0.09 -0.02 0.01 -0.01 23 1 0.01 -0.01 0.01 0.06 -0.03 0.03 0.04 -0.03 0.03 24 1 0.01 -0.02 -0.01 -0.11 0.28 0.07 -0.00 0.00 0.00 25 1 0.00 0.00 0.01 -0.09 -0.10 -0.19 -0.02 -0.02 -0.04 26 1 -0.03 0.02 -0.02 0.18 -0.12 0.13 -0.01 0.01 -0.00 27 1 -0.01 0.04 0.02 -0.05 0.14 0.05 -0.01 0.07 0.02 28 8 -0.00 -0.00 -0.02 0.04 -0.01 0.00 -0.00 -0.01 -0.03 29 1 -0.03 -0.03 -0.01 -0.34 -0.33 -0.04 -0.07 -0.07 -0.01 30 1 0.22 0.34 -0.07 -0.46 0.20 0.14 0.56 0.48 -0.22 58 59 60 A A A Frequencies -- 1351.0090 1361.9263 1383.2301 Red. masses -- 1.5745 1.3346 1.3317 Frc consts -- 1.6932 1.4585 1.5012 IR Inten -- 3.1105 22.6203 1.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 0.04 -0.02 0.01 0.07 0.02 -0.00 2 6 -0.03 -0.05 -0.04 -0.00 0.00 -0.01 -0.10 -0.06 0.03 3 6 0.02 0.01 0.02 0.00 -0.00 0.01 0.00 0.04 -0.06 4 6 -0.05 -0.09 0.01 -0.00 -0.01 0.00 0.01 0.03 -0.01 5 6 0.04 0.03 0.02 0.00 0.00 -0.00 0.03 0.01 0.03 6 6 -0.04 0.04 -0.09 -0.00 0.00 -0.01 0.01 -0.01 0.02 7 6 -0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.01 8 6 0.08 0.07 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 9 1 -0.34 -0.20 -0.26 -0.04 -0.02 -0.03 0.20 0.11 0.13 10 1 -0.08 -0.16 0.04 -0.01 -0.03 0.01 0.08 0.21 -0.07 11 1 0.09 -0.11 0.22 0.01 -0.01 0.03 -0.07 0.08 -0.16 12 1 0.10 0.07 0.07 0.02 0.02 0.02 -0.19 -0.14 -0.13 13 1 0.14 0.40 -0.16 0.02 0.05 -0.02 -0.10 -0.27 0.09 14 8 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.01 15 1 -0.04 0.13 -0.05 -0.01 0.06 -0.02 0.04 -0.14 0.06 16 1 0.06 0.34 -0.08 0.01 -0.00 -0.01 0.50 0.32 -0.22 17 6 -0.00 -0.00 0.01 -0.05 -0.03 -0.07 -0.01 -0.00 0.00 18 6 -0.01 0.02 0.00 0.03 -0.06 -0.00 -0.00 0.00 -0.00 19 6 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 20 6 -0.01 -0.01 -0.02 0.03 0.03 0.06 -0.00 -0.00 -0.00 21 6 -0.01 0.01 0.00 0.01 0.01 0.02 -0.00 0.01 0.00 22 6 0.02 -0.01 0.01 -0.06 0.06 -0.03 0.00 -0.00 -0.00 23 1 -0.08 0.04 -0.05 0.41 -0.23 0.29 -0.02 0.00 -0.00 24 1 -0.01 0.02 0.00 0.13 -0.32 -0.08 0.00 -0.01 -0.00 25 1 0.02 0.02 0.04 -0.11 -0.13 -0.23 -0.00 -0.00 0.00 26 1 0.02 -0.01 0.01 -0.21 0.14 -0.14 -0.00 0.00 -0.00 27 1 0.02 -0.09 -0.03 -0.16 0.46 0.17 -0.01 -0.01 0.00 28 8 0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 0.01 29 1 0.04 0.04 0.00 0.21 0.20 0.03 0.06 0.06 0.01 30 1 -0.36 -0.26 0.16 -0.00 -0.15 0.03 -0.38 -0.17 0.18 61 62 63 A A A Frequencies -- 1393.4896 1422.5824 1487.0685 Red. masses -- 1.2645 1.5665 2.1143 Frc consts -- 1.4467 1.8678 2.7548 IR Inten -- 0.8026 70.6770 4.5518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.10 -0.16 -0.01 0.00 -0.03 -0.02 2 6 0.07 -0.08 -0.04 0.00 0.02 -0.01 0.00 -0.02 0.02 3 6 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.04 0.05 -0.10 4 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.05 0.03 0.04 5 6 0.03 0.01 0.02 -0.00 -0.00 -0.00 -0.06 -0.08 -0.01 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.08 7 6 -0.02 -0.04 0.01 0.00 0.01 0.00 0.06 0.07 0.02 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.07 0.03 9 1 0.07 0.05 0.05 0.00 -0.00 0.00 0.11 0.01 0.13 10 1 0.05 0.14 -0.05 -0.00 -0.01 0.01 -0.06 -0.25 0.14 11 1 -0.04 0.05 -0.09 0.01 -0.01 0.02 0.17 -0.19 0.40 12 1 -0.12 -0.08 -0.08 0.02 0.02 0.01 0.22 0.09 0.20 13 1 -0.07 -0.13 0.05 0.01 0.01 -0.01 -0.00 -0.13 0.11 14 8 0.00 -0.02 0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 15 1 -0.10 0.32 -0.13 -0.03 0.13 -0.04 -0.00 0.01 -0.00 16 1 -0.36 0.73 0.13 0.00 -0.03 -0.01 0.09 0.20 -0.02 17 6 0.00 0.00 -0.00 -0.03 0.04 0.01 0.04 0.05 0.09 18 6 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.05 0.03 -0.04 19 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 0.05 -0.07 0.01 20 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.04 0.07 21 6 0.00 -0.00 0.00 0.03 -0.04 0.01 -0.05 0.06 -0.02 22 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 -0.06 -0.02 23 1 0.03 -0.01 0.01 0.01 -0.00 0.03 -0.09 0.00 -0.10 24 1 0.00 -0.01 -0.00 -0.01 0.08 0.05 0.04 -0.23 -0.12 25 1 -0.00 -0.00 -0.01 0.06 0.06 0.11 -0.17 -0.18 -0.33 26 1 -0.01 0.00 -0.00 0.16 -0.12 0.11 -0.19 0.07 -0.17 27 1 0.00 0.01 -0.00 0.07 -0.16 -0.03 0.00 -0.13 -0.09 28 8 -0.00 0.00 -0.01 -0.06 0.01 -0.01 -0.00 -0.00 -0.00 29 1 0.03 0.03 0.00 0.46 0.44 0.06 0.02 0.02 0.00 30 1 0.24 0.11 -0.11 -0.16 0.61 0.09 -0.07 0.17 0.01 64 65 66 A A A Frequencies -- 1488.1312 1529.4146 1531.7143 Red. masses -- 2.1049 2.1646 2.2205 Frc consts -- 2.7464 2.9832 3.0694 IR Inten -- 13.2031 8.4755 8.2060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.00 0.00 -0.00 -0.03 0.03 -0.00 2 6 -0.00 -0.03 0.02 0.02 0.02 0.01 -0.00 -0.00 0.00 3 6 -0.03 0.04 -0.09 -0.09 -0.10 -0.02 0.01 0.01 0.00 4 6 0.05 0.03 0.04 0.01 0.09 -0.07 -0.00 -0.01 0.01 5 6 -0.05 -0.07 -0.01 0.10 0.04 0.10 -0.01 -0.00 -0.01 6 6 -0.03 0.04 -0.07 -0.06 -0.08 -0.01 0.01 0.01 0.00 7 6 0.05 0.06 0.02 0.03 0.13 -0.08 -0.00 -0.01 0.01 8 6 -0.02 -0.06 0.02 0.08 0.01 0.09 -0.01 -0.00 -0.01 9 1 0.10 0.01 0.11 -0.32 -0.25 -0.18 0.02 0.02 0.01 10 1 -0.05 -0.21 0.12 -0.20 -0.44 0.12 0.02 0.04 -0.01 11 1 0.15 -0.16 0.34 -0.08 -0.10 -0.01 0.00 0.01 -0.00 12 1 0.19 0.08 0.18 -0.34 -0.26 -0.21 0.03 0.02 0.02 13 1 -0.01 -0.11 0.09 -0.20 -0.39 0.10 0.02 0.03 -0.01 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 -0.00 -0.00 0.00 -0.02 0.00 16 1 0.10 0.19 -0.02 0.04 0.03 -0.00 0.00 -0.01 -0.00 17 6 -0.04 -0.05 -0.10 0.01 -0.01 0.00 0.09 -0.11 0.02 18 6 0.05 -0.04 0.04 0.00 0.01 0.01 -0.00 0.09 0.07 19 6 -0.06 0.08 -0.01 -0.01 0.00 -0.01 -0.11 0.05 -0.10 20 6 -0.04 -0.05 -0.08 0.00 -0.01 -0.00 0.06 -0.09 0.01 21 6 0.06 -0.07 0.02 -0.00 0.01 0.01 -0.03 0.14 0.07 22 6 -0.02 0.07 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.09 23 1 0.11 -0.00 0.12 0.03 -0.02 0.02 0.32 -0.25 0.17 24 1 -0.05 0.25 0.13 0.01 -0.03 -0.01 0.19 -0.45 -0.11 25 1 0.19 0.20 0.38 0.01 -0.01 0.00 0.08 -0.10 0.02 26 1 0.21 -0.08 0.19 0.03 -0.02 0.02 0.34 -0.26 0.22 27 1 -0.00 0.15 0.11 0.01 -0.03 -0.01 0.18 -0.39 -0.08 28 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 29 1 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.05 -0.05 -0.01 30 1 0.11 -0.22 -0.02 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 67 68 69 A A A Frequencies -- 1620.8404 1622.0989 1639.9579 Red. masses -- 5.3071 5.3466 5.3899 Frc consts -- 8.2147 8.2886 8.5408 IR Inten -- 0.4352 0.6991 1.6294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 0.01 -0.00 -0.00 2 6 0.01 -0.02 0.03 -0.00 -0.01 0.01 0.02 0.02 0.00 3 6 -0.11 0.12 -0.24 -0.02 0.02 -0.05 -0.13 -0.17 -0.01 4 6 0.01 -0.14 0.14 0.00 -0.03 0.03 0.14 0.26 -0.04 5 6 -0.12 0.02 -0.18 -0.02 0.00 -0.03 -0.18 -0.18 -0.08 6 6 0.13 -0.13 0.29 0.02 -0.02 0.05 0.08 0.11 0.01 7 6 -0.04 0.12 -0.15 -0.01 0.02 -0.03 -0.14 -0.24 0.03 8 6 0.13 0.01 0.16 0.03 0.00 0.03 0.20 0.19 0.10 9 1 -0.20 -0.22 -0.07 -0.04 -0.04 -0.01 -0.29 -0.13 -0.26 10 1 -0.16 -0.15 -0.07 -0.03 -0.03 -0.01 0.07 0.29 -0.16 11 1 -0.17 0.21 -0.41 -0.03 0.04 -0.08 0.09 0.11 0.03 12 1 0.15 0.22 0.00 0.03 0.04 0.00 0.22 0.09 0.22 13 1 0.17 0.25 0.01 0.03 0.04 0.00 -0.11 -0.36 0.19 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 0.11 0.19 -0.02 0.04 0.04 -0.01 0.02 -0.02 0.00 17 6 0.02 0.02 0.04 -0.12 -0.12 -0.24 -0.01 0.02 0.00 18 6 -0.00 -0.03 -0.03 0.02 0.14 0.14 0.02 -0.03 -0.01 19 6 0.02 0.00 0.03 -0.13 -0.02 -0.18 -0.02 0.02 -0.01 20 6 -0.03 -0.03 -0.05 0.15 0.14 0.28 0.01 -0.01 -0.00 21 6 0.01 0.02 0.03 -0.05 -0.12 -0.15 -0.01 0.03 0.00 22 6 -0.03 0.00 -0.03 0.14 -0.01 0.16 0.02 -0.02 0.01 23 1 0.03 -0.04 0.01 -0.21 0.22 -0.07 -0.03 0.01 -0.03 24 1 0.03 -0.03 0.01 -0.15 0.14 -0.08 0.01 -0.03 -0.02 25 1 0.03 0.04 0.07 -0.18 -0.22 -0.39 0.01 -0.01 0.01 26 1 -0.03 0.04 -0.00 0.15 -0.22 0.02 0.02 -0.01 0.02 27 1 -0.03 0.05 -0.00 0.17 -0.24 0.02 -0.01 0.04 0.02 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 0.02 0.02 0.00 0.01 0.01 -0.00 30 1 -0.00 0.03 -0.00 0.12 -0.18 -0.02 -0.02 0.00 0.01 70 71 72 A A A Frequencies -- 1642.4812 2995.9070 3024.6114 Red. masses -- 5.4321 1.0825 1.0856 Frc consts -- 8.6342 5.7244 5.8514 IR Inten -- 1.3273 22.0167 57.9986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 -0.03 0.00 -0.07 -0.01 -0.00 -0.02 2 6 -0.01 0.00 0.00 0.01 0.00 0.02 -0.03 -0.00 -0.07 3 6 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.01 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 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.03 -0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 10 1 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 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 0.01 -0.00 16 1 0.02 -0.01 -0.00 -0.11 0.00 -0.26 0.35 -0.00 0.89 17 6 0.13 -0.19 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.14 0.28 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.17 -0.18 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 -0.07 0.11 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.13 -0.24 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.20 0.19 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.30 -0.12 0.25 0.00 0.00 0.00 -0.00 -0.01 -0.01 24 1 -0.06 0.29 0.15 0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.10 0.11 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 -0.22 0.07 -0.21 -0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.10 -0.38 -0.17 -0.01 0.00 -0.01 -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 -0.03 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 30 1 -0.02 -0.03 -0.00 0.36 0.02 0.89 0.10 0.00 0.26 73 74 75 A A A Frequencies -- 3159.2003 3159.3866 3164.6777 Red. masses -- 1.0861 1.0856 1.0874 Frc consts -- 6.3868 6.3846 6.4166 IR Inten -- 4.4979 3.1829 1.1165 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 -0.03 -0.00 -0.05 0.00 0.00 0.00 0.03 0.00 0.04 5 6 0.00 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.01 6 6 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 7 6 -0.02 -0.00 -0.02 0.00 0.00 0.00 -0.03 -0.00 -0.04 8 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.02 9 1 -0.00 0.11 -0.10 0.00 -0.01 0.01 -0.01 0.26 -0.23 10 1 0.20 0.01 0.26 -0.01 -0.00 -0.02 0.39 0.02 0.50 11 1 -0.24 -0.30 -0.05 0.01 0.01 0.00 -0.24 -0.30 -0.05 12 1 -0.00 0.38 -0.35 0.00 -0.02 0.02 0.00 -0.07 0.07 13 1 0.41 0.02 0.52 -0.01 -0.00 -0.02 -0.33 -0.02 -0.42 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 0.03 0.00 0.03 -0.00 0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.03 0.03 -0.01 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.02 -0.00 0.03 0.00 -0.00 0.01 22 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 0.01 0.12 0.10 0.00 0.03 0.02 24 1 -0.01 0.00 -0.01 -0.28 0.00 -0.33 -0.06 0.00 -0.07 25 1 0.01 -0.02 0.00 0.30 -0.39 0.06 0.03 -0.04 0.01 26 1 0.00 0.02 0.01 0.02 0.41 0.34 -0.00 -0.02 -0.02 27 1 -0.02 0.00 -0.02 -0.32 0.01 -0.39 0.06 -0.00 0.07 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 -0.01 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3165.2441 3173.3201 3173.8352 Red. masses -- 1.0878 1.0906 1.0913 Frc consts -- 6.4214 6.4705 6.4767 IR Inten -- 2.1451 17.5241 27.5303 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 -0.01 -0.02 -0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.02 0.00 -0.02 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 0.00 -0.00 9 1 0.00 -0.04 0.03 -0.01 0.34 -0.31 0.00 -0.01 0.01 10 1 -0.06 -0.00 -0.07 0.21 0.01 0.27 -0.00 -0.00 -0.00 11 1 0.03 0.04 0.01 0.32 0.41 0.06 -0.01 -0.01 -0.00 12 1 -0.00 0.02 -0.02 -0.00 -0.35 0.32 0.00 0.01 -0.01 13 1 0.05 0.00 0.06 0.25 0.02 0.32 -0.01 -0.00 -0.01 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 -0.03 0.00 -0.04 0.00 -0.00 0.00 0.03 -0.00 0.03 19 6 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.03 0.02 20 6 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.00 21 6 0.03 -0.00 0.04 0.00 0.00 0.00 0.02 0.00 0.03 22 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 23 1 0.01 0.19 0.16 0.00 0.01 0.01 0.02 0.26 0.21 24 1 -0.39 0.00 -0.46 -0.01 0.00 -0.01 -0.28 0.00 -0.33 25 1 0.19 -0.24 0.04 -0.01 0.01 -0.00 -0.31 0.40 -0.06 26 1 -0.01 -0.20 -0.17 -0.00 -0.01 -0.01 -0.02 -0.34 -0.28 27 1 0.40 -0.01 0.48 -0.01 0.00 -0.01 -0.31 0.01 -0.38 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 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 79 80 81 A A A Frequencies -- 3181.1892 3182.9701 3188.3596 Red. masses -- 1.0933 1.0936 1.0974 Frc consts -- 6.5190 6.5279 6.5725 IR Inten -- 28.5113 28.1232 14.4991 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 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 5 6 0.00 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.03 0.03 6 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 6 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 8 6 0.00 -0.05 0.04 -0.00 0.00 -0.00 0.00 0.03 -0.02 9 1 -0.01 0.51 -0.46 0.00 -0.01 0.01 0.01 -0.31 0.27 10 1 -0.20 -0.01 -0.26 0.00 0.00 0.00 0.31 0.02 0.39 11 1 0.17 0.21 0.03 -0.00 -0.01 -0.00 0.36 0.45 0.07 12 1 -0.00 0.39 -0.36 0.00 -0.01 0.01 -0.00 0.33 -0.31 13 1 -0.15 -0.01 -0.19 0.01 0.00 0.01 -0.11 -0.01 -0.14 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 0.01 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 23 1 0.00 0.01 0.01 0.04 0.49 0.39 0.00 0.02 0.02 24 1 0.00 -0.00 0.00 0.06 -0.00 0.07 0.01 -0.00 0.01 25 1 -0.00 0.01 -0.00 -0.26 0.33 -0.06 0.01 -0.01 0.00 26 1 0.00 0.01 0.01 0.03 0.44 0.36 -0.00 -0.01 -0.01 27 1 -0.00 -0.00 -0.00 0.19 -0.01 0.22 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3188.9241 3756.8887 3820.1013 Red. masses -- 1.0964 1.0652 1.0667 Frc consts -- 6.5693 8.8581 9.1719 IR Inten -- 10.1430 107.7376 71.9840 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 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.01 -0.00 -0.01 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 -0.01 0.01 -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 0.04 -0.01 -0.04 15 1 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.68 0.15 0.71 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 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.04 0.49 0.39 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.32 -0.00 0.37 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.28 -0.36 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.02 -0.27 -0.23 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.10 0.00 -0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 8 0.00 0.00 0.00 0.04 -0.05 -0.01 -0.00 0.00 0.00 29 1 0.00 0.00 -0.00 -0.65 0.75 0.11 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 -- 2454.275593 4222.384953 5684.191382 X 0.999946 -0.005235 0.008938 Y 0.005194 0.999976 0.004655 Z -0.008962 -0.004609 0.999949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03529 0.02051 0.01524 Rotational constants (GHZ): 0.73535 0.42742 0.31750 Zero-point vibrational energy 646704.8 (Joules/Mol) 154.56615 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.73 54.03 61.21 122.22 160.24 (Kelvin) 279.68 315.86 337.83 378.32 421.07 465.81 505.53 575.19 597.61 597.95 643.36 744.89 759.37 821.37 905.29 913.24 916.69 951.17 1024.68 1026.28 1105.84 1123.81 1208.99 1231.03 1234.76 1239.27 1333.79 1343.96 1419.06 1420.88 1438.41 1446.77 1450.01 1465.04 1466.53 1471.36 1502.48 1509.65 1517.72 1582.55 1591.16 1696.38 1697.69 1724.83 1726.20 1735.22 1744.17 1747.25 1811.40 1865.39 1917.39 1924.78 1943.80 1959.51 1990.16 2004.92 2046.78 2139.56 2141.09 2200.49 2203.80 2332.03 2333.84 2359.53 2363.16 4310.44 4351.74 4545.38 4545.65 4553.27 4554.08 4565.70 4566.44 4577.02 4579.58 4587.34 4588.15 5405.32 5496.27 Zero-point correction= 0.246317 (Hartree/Particle) Thermal correction to Energy= 0.260188 Thermal correction to Enthalpy= 0.261132 Thermal correction to Gibbs Free Energy= 0.204229 Sum of electronic and zero-point Energies= -692.331191 Sum of electronic and thermal Energies= -692.317320 Sum of electronic and thermal Enthalpies= -692.316375 Sum of electronic and thermal Free Energies= -692.373278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.270 54.626 119.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.443 Vibrational 161.493 48.664 45.331 Vibration 1 0.594 1.984 5.804 Vibration 2 0.594 1.982 5.384 Vibration 3 0.595 1.980 5.137 Vibration 4 0.601 1.960 3.773 Vibration 5 0.607 1.940 3.245 Vibration 6 0.635 1.848 2.186 Vibration 7 0.647 1.811 1.963 Vibration 8 0.655 1.788 1.842 Vibration 9 0.670 1.741 1.642 Vibration 10 0.688 1.687 1.459 Vibration 11 0.708 1.628 1.291 Vibration 12 0.728 1.572 1.160 Vibration 13 0.766 1.471 0.963 Vibration 14 0.779 1.437 0.908 Vibration 15 0.779 1.436 0.907 Vibration 16 0.806 1.367 0.804 Vibration 17 0.873 1.211 0.615 Vibration 18 0.883 1.189 0.592 Vibration 19 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.115094D-93 -93.938948 -216.302421 Total V=0 0.228471D+20 19.358831 44.575356 Vib (Bot) 0.340216-108 -108.468245 -249.757365 Vib (Bot) 1 0.681215D+01 0.833284 1.918707 Vib (Bot) 2 0.551085D+01 0.741219 1.706719 Vib (Bot) 3 0.486252D+01 0.686862 1.581557 Vib (Bot) 4 0.242252D+01 0.384268 0.884810 Vib (Bot) 5 0.183843D+01 0.264448 0.608913 Vib (Bot) 6 0.102795D+01 0.011971 0.027563 Vib (Bot) 7 0.901206D+00 -0.045176 -0.104021 Vib (Bot) 8 0.837042D+00 -0.077253 -0.177881 Vib (Bot) 9 0.737593D+00 -0.132183 -0.304363 Vib (Bot) 10 0.652483D+00 -0.185431 -0.426970 Vib (Bot) 11 0.579329D+00 -0.237075 -0.545885 Vib (Bot) 12 0.524638D+00 -0.280141 -0.645048 Vib (Bot) 13 0.445915D+00 -0.350748 -0.807626 Vib (Bot) 14 0.424230D+00 -0.372398 -0.857479 Vib (Bot) 15 0.423919D+00 -0.372717 -0.858213 Vib (Bot) 16 0.384386D+00 -0.415232 -0.956107 Vib (Bot) 17 0.312427D+00 -0.505251 -1.163383 Vib (Bot) 18 0.303641D+00 -0.517639 -1.191909 Vib (Bot) 19 0.269359D+00 -0.569668 -1.311710 Vib (V=0) 0.675357D+05 4.829534 11.120412 Vib (V=0) 1 0.733047D+01 0.865132 1.992040 Vib (V=0) 2 0.603349D+01 0.780568 1.797325 Vib (V=0) 3 0.538816D+01 0.731441 1.684204 Vib (V=0) 4 0.297359D+01 0.473280 1.089768 Vib (V=0) 5 0.240521D+01 0.381153 0.877638 Vib (V=0) 6 0.164310D+01 0.215664 0.496584 Vib (V=0) 7 0.153062D+01 0.184867 0.425671 Vib (V=0) 8 0.147501D+01 0.168794 0.388663 Vib (V=0) 9 0.139109D+01 0.143356 0.330088 Vib (V=0) 10 0.132203D+01 0.121242 0.279169 Vib (V=0) 11 0.126526D+01 0.102180 0.235277 Vib (V=0) 12 0.122474D+01 0.088043 0.202727 Vib (V=0) 13 0.116996D+01 0.068169 0.156966 Vib (V=0) 14 0.115572D+01 0.062853 0.144725 Vib (V=0) 15 0.115552D+01 0.062778 0.144551 Vib (V=0) 16 0.113068D+01 0.053338 0.122816 Vib (V=0) 17 0.108959D+01 0.037261 0.085797 Vib (V=0) 18 0.108498D+01 0.035420 0.081559 Vib (V=0) 19 0.106794D+01 0.028546 0.065730 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090377 18.628781 Rotational 0.274739D+07 6.438921 14.826162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005187 -0.000000533 -0.000002135 2 6 0.000008300 0.000004809 0.000000490 3 6 -0.000004308 0.000002659 -0.000002706 4 6 0.000000124 0.000001947 0.000000914 5 6 0.000000257 0.000000980 0.000001984 6 6 0.000002071 0.000001371 -0.000000461 7 6 0.000000522 -0.000000551 0.000000669 8 6 -0.000003443 -0.000001013 -0.000000189 9 1 -0.000000083 -0.000000741 0.000000882 10 1 -0.000000722 0.000000005 0.000001049 11 1 -0.000000630 0.000000545 0.000001355 12 1 -0.000000056 0.000001293 0.000000328 13 1 -0.000000302 0.000001031 -0.000000234 14 8 -0.000003362 -0.000007111 -0.000001001 15 1 0.000000445 0.000002149 0.000001743 16 1 -0.000000799 -0.000000757 -0.000000506 17 6 -0.000002304 0.000001637 0.000002771 18 6 0.000002977 -0.000001061 0.000000120 19 6 0.000001218 -0.000002197 -0.000001238 20 6 0.000001084 0.000001347 -0.000000563 21 6 -0.000000673 0.000001677 -0.000001267 22 6 -0.000000086 -0.000005286 -0.000000516 23 1 -0.000000051 0.000000584 -0.000000649 24 1 0.000000412 -0.000000509 -0.000001410 25 1 0.000000327 -0.000000288 -0.000001169 26 1 0.000000677 -0.000000851 -0.000000386 27 1 0.000000066 -0.000001502 -0.000000028 28 8 0.000003215 0.000000333 0.000000975 29 1 -0.000002138 0.000000820 -0.000000541 30 1 0.000002449 -0.000000787 0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008300 RMS 0.000002034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006242 RMS 0.000001261 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 --- 0.00200 0.00217 0.00293 0.00417 0.00887 Eigenvalues --- 0.01607 0.01644 0.01700 0.01702 0.01734 Eigenvalues --- 0.01742 0.02049 0.02063 0.02329 0.02339 Eigenvalues --- 0.02462 0.02468 0.02671 0.02672 0.02860 Eigenvalues --- 0.02863 0.02907 0.02910 0.04600 0.05351 Eigenvalues --- 0.05949 0.06642 0.07367 0.07437 0.10825 Eigenvalues --- 0.10839 0.11366 0.11393 0.11857 0.11884 Eigenvalues --- 0.12357 0.12361 0.12728 0.12747 0.14919 Eigenvalues --- 0.15356 0.16877 0.17857 0.18309 0.18949 Eigenvalues --- 0.19151 0.19310 0.19437 0.19580 0.19587 Eigenvalues --- 0.19624 0.20732 0.21272 0.27685 0.27849 Eigenvalues --- 0.28068 0.29212 0.30061 0.31389 0.31941 Eigenvalues --- 0.35225 0.35255 0.35332 0.35417 0.35525 Eigenvalues --- 0.35553 0.35604 0.35719 0.35720 0.35854 Eigenvalues --- 0.35902 0.36584 0.40655 0.40726 0.40900 Eigenvalues --- 0.41101 0.45701 0.45798 0.45820 0.45885 Eigenvalues --- 0.50152 0.50239 0.51081 0.52488 Angle between quadratic step and forces= 74.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013513 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 2.92128 -0.00000 0.00000 -0.00000 -0.00000 2.92128 R2 2.85607 -0.00000 0.00000 0.00000 0.00000 2.85608 R3 2.69818 -0.00000 0.00000 -0.00002 -0.00002 2.69817 R4 2.07303 0.00000 0.00000 0.00000 0.00000 2.07304 R5 2.85894 -0.00000 0.00000 -0.00002 -0.00002 2.85892 R6 2.71939 0.00001 0.00000 0.00003 0.00003 2.71942 R7 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 R8 2.63600 0.00000 0.00000 0.00001 0.00001 2.63600 R9 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R10 2.63061 0.00000 0.00000 0.00000 0.00000 2.63061 R11 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R12 2.62872 0.00000 0.00000 0.00000 0.00000 2.62873 R13 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R14 2.63235 0.00000 0.00000 0.00000 0.00000 2.63235 R15 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R16 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R17 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R18 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R19 1.82263 0.00000 0.00000 0.00000 0.00000 1.82263 R20 2.63475 0.00000 0.00000 0.00001 0.00001 2.63476 R21 2.63923 -0.00000 0.00000 -0.00001 -0.00001 2.63922 R22 2.63063 0.00000 0.00000 -0.00000 -0.00000 2.63063 R23 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R24 2.62867 0.00000 0.00000 0.00001 0.00001 2.62868 R25 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R26 2.63196 0.00000 0.00000 0.00000 0.00000 2.63196 R27 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R28 2.62796 0.00000 0.00000 0.00001 0.00001 2.62797 R29 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R30 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R31 1.82947 -0.00000 0.00000 -0.00000 -0.00000 1.82947 A1 1.97159 -0.00000 0.00000 -0.00002 -0.00002 1.97158 A2 1.90395 0.00000 0.00000 0.00002 0.00002 1.90396 A3 1.87391 -0.00000 0.00000 -0.00002 -0.00002 1.87389 A4 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A5 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A6 1.91144 0.00000 0.00000 0.00002 0.00002 1.91147 A7 1.98708 -0.00000 0.00000 -0.00000 -0.00000 1.98707 A8 1.82031 0.00000 0.00000 -0.00000 -0.00000 1.82031 A9 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A10 1.95461 0.00000 0.00000 -0.00000 -0.00000 1.95461 A11 1.90954 0.00000 0.00000 0.00002 0.00002 1.90955 A12 1.90849 -0.00000 0.00000 -0.00001 -0.00001 1.90848 A13 2.10104 0.00000 0.00000 0.00002 0.00002 2.10105 A14 2.10774 -0.00000 0.00000 -0.00002 -0.00002 2.10772 A15 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A16 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A17 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A18 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A19 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A20 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A21 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A22 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A23 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A24 2.09717 0.00000 0.00000 0.00000 0.00000 2.09718 A25 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A26 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A27 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A28 2.10366 -0.00000 0.00000 -0.00000 -0.00000 2.10366 A29 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A30 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A31 1.90047 -0.00000 0.00000 -0.00003 -0.00003 1.90044 A32 2.10284 -0.00000 0.00000 -0.00001 -0.00001 2.10283 A33 2.10559 -0.00000 0.00000 0.00000 0.00000 2.10559 A34 2.07473 0.00000 0.00000 0.00000 0.00000 2.07474 A35 2.10692 -0.00000 0.00000 -0.00000 -0.00000 2.10692 A36 2.08736 -0.00000 0.00000 -0.00000 -0.00000 2.08736 A37 2.08891 0.00000 0.00000 0.00001 0.00001 2.08891 A38 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A39 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A40 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09697 A41 2.08763 -0.00000 0.00000 -0.00000 -0.00000 2.08763 A42 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A43 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A44 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A45 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A46 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A47 2.10365 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A48 2.08588 0.00000 0.00000 0.00001 0.00001 2.08589 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A50 1.85348 0.00000 0.00000 0.00003 0.00003 1.85351 D1 -1.11992 0.00000 0.00000 0.00005 0.00005 -1.11987 D2 3.02775 0.00000 0.00000 0.00005 0.00005 3.02781 D3 1.00094 0.00000 0.00000 0.00007 0.00007 1.00100 D4 3.04725 0.00000 0.00000 0.00004 0.00004 3.04729 D5 0.91173 0.00000 0.00000 0.00005 0.00005 0.91178 D6 -1.11509 0.00000 0.00000 0.00006 0.00006 -1.11502 D7 0.97733 -0.00000 0.00000 0.00002 0.00002 0.97735 D8 -1.15818 -0.00000 0.00000 0.00002 0.00002 -1.15816 D9 3.09818 -0.00000 0.00000 0.00004 0.00004 3.09822 D10 1.79960 -0.00000 0.00000 -0.00018 -0.00018 1.79942 D11 -1.33511 -0.00000 0.00000 -0.00018 -0.00018 -1.33529 D12 -2.36556 -0.00000 0.00000 -0.00017 -0.00017 -2.36573 D13 0.78292 -0.00000 0.00000 -0.00017 -0.00017 0.78275 D14 -0.28154 0.00000 0.00000 -0.00014 -0.00014 -0.28168 D15 2.86694 0.00000 0.00000 -0.00014 -0.00014 2.86680 D16 -0.72918 -0.00000 0.00000 0.00003 0.00003 -0.72915 D17 -2.88800 0.00000 0.00000 0.00004 0.00004 -2.88796 D18 1.31712 0.00000 0.00000 0.00003 0.00003 1.31715 D19 1.86651 -0.00000 0.00000 -0.00008 -0.00008 1.86643 D20 -1.27264 -0.00000 0.00000 -0.00008 -0.00008 -1.27272 D21 -2.35690 -0.00000 0.00000 -0.00009 -0.00009 -2.35699 D22 0.78714 -0.00000 0.00000 -0.00008 -0.00008 0.78705 D23 -0.23794 0.00000 0.00000 -0.00009 -0.00009 -0.23803 D24 2.90610 -0.00000 0.00000 -0.00009 -0.00009 2.90601 D25 -2.97164 -0.00000 0.00000 0.00002 0.00002 -2.97162 D26 1.15487 0.00000 0.00000 0.00003 0.00003 1.15489 D27 -0.96470 -0.00000 0.00000 0.00001 0.00001 -0.96468 D28 -3.13026 0.00000 0.00000 0.00001 0.00001 -3.13025 D29 0.00943 0.00000 0.00000 0.00001 0.00001 0.00944 D30 0.00893 0.00000 0.00000 0.00001 0.00001 0.00894 D31 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 D32 3.13268 -0.00000 0.00000 -0.00002 -0.00002 3.13266 D33 -0.02314 -0.00000 0.00000 -0.00002 -0.00002 -0.02316 D34 -0.00650 -0.00000 0.00000 -0.00002 -0.00002 -0.00652 D35 3.12086 -0.00000 0.00000 -0.00002 -0.00002 3.12085 D36 -0.00494 0.00000 0.00000 0.00001 0.00001 -0.00493 D37 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D38 3.13855 0.00000 0.00000 0.00001 0.00001 3.13857 D39 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D40 -0.00161 -0.00000 0.00000 -0.00002 -0.00002 -0.00163 D41 -3.13776 0.00000 0.00000 0.00001 0.00001 -3.13775 D42 3.13490 -0.00000 0.00000 -0.00001 -0.00001 3.13489 D43 -0.00126 0.00000 0.00000 0.00001 0.00001 -0.00124 D44 0.00400 0.00000 0.00000 0.00001 0.00001 0.00402 D45 -3.13578 0.00000 0.00000 0.00002 0.00002 -3.13576 D46 3.14016 -0.00000 0.00000 -0.00001 -0.00001 3.14014 D47 0.00038 -0.00000 0.00000 -0.00001 -0.00001 0.00037 D48 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D49 -3.12724 0.00000 0.00000 0.00001 0.00001 -3.12723 D50 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D51 0.01255 -0.00000 0.00000 0.00000 0.00000 0.01255 D52 -3.12410 -0.00000 0.00000 0.00000 0.00000 -3.12410 D53 0.01898 0.00000 0.00000 0.00001 0.00001 0.01899 D54 0.01072 -0.00000 0.00000 0.00000 0.00000 0.01073 D55 -3.12938 0.00000 0.00000 0.00001 0.00001 -3.12937 D56 3.12772 0.00000 0.00000 -0.00000 -0.00000 3.12772 D57 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D58 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00710 D59 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D60 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D61 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D62 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D63 -0.00065 -0.00000 0.00000 -0.00001 -0.00001 -0.00066 D64 -0.00156 -0.00000 0.00000 -0.00001 -0.00001 -0.00157 D65 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 D66 3.13269 -0.00000 0.00000 -0.00001 -0.00001 3.13269 D67 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D68 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D69 -3.13237 0.00000 0.00000 0.00001 0.00001 -3.13236 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00197 D72 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D73 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D74 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D75 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01339 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.010550D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4278 -DE/DX = 0.0 ! ! R4 R(1,30) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5129 -DE/DX = 0.0 ! ! R6 R(2,14) 1.439 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0844 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0836 -DE/DX = 0.0 ! ! R14 R(6,7) 1.393 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9645 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3943 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3966 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3921 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0841 -DE/DX = 0.0 ! ! R24 R(19,20) 1.391 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3907 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0838 -DE/DX = 0.0 ! ! R30 R(22,23) 1.083 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.9639 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.0881 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.3673 -DE/DX = 0.0 ! ! A4 A(17,1,28) 108.885 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.9715 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.5177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8512 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.2961 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.7241 -DE/DX = 0.0 ! ! A10 A(3,2,14) 111.9912 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.4084 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.3485 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.3805 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.7645 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.8548 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7182 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.5816 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.7001 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.0426 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.8148 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.142 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6514 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1886 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.1592 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.2003 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.0231 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.7765 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.5308 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5991 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.8651 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.8887 -DE/DX = 0.0 ! ! A32 A(1,17,18) 120.4838 -DE/DX = 0.0 ! ! A33 A(1,17,22) 120.6416 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.8735 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.7175 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.5969 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.6856 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.0538 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.797 -DE/DX = 0.0 ! ! A40 A(20,19,26) 120.1478 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.6126 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2024 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.1837 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.2099 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.0223 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.7674 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.5301 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.5121 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.9496 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.1967 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -64.1665 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) 173.4776 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 57.3494 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 174.5943 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) 52.2384 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) -63.8898 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 55.9969 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) -66.359 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) 177.5128 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 103.1093 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) -76.4962 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) -135.5366 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) 44.8579 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) -16.1312 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) 164.2633 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -41.7788 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) -165.47 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 75.4653 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 106.943 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -72.9168 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -135.0406 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 45.0996 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -13.6331 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 166.5071 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -170.2623 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) 66.1689 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) -55.273 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.3509 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 0.5406 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.5116 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -179.597 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.4892 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) -1.3257 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.3727 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 178.8123 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -0.2828 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -179.9921 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 179.8259 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 0.1166 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.092 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.7802 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.6163 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) -0.0719 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.2294 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.6669 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.9178 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.0215 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.0054 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.1774 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) 179.902 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) 0.7191 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) -178.9979 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) 1.0872 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) 0.6145 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) -179.3004 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) 179.2054 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) -1.8349 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) -0.4064 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) 178.5534 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.3707 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) -179.9519 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) 179.5442 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) -0.037 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) -0.0895 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) -179.6741 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) 179.4901 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) -0.0944 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) 0.2957 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) -179.4717 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) 179.8803 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) 0.1129 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) -0.0453 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -179.0005 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) 179.7227 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) 0.7675 -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 0.129092D+01 0.328120D+01 0.109449D+02 x 0.630865D+00 0.160350D+01 0.534869D+01 y 0.155764D-01 0.395912D-01 0.132062D+00 z 0.112617D+01 0.286243D+01 0.954805D+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 0.208534D+03 0.309015D+02 0.343826D+02 aniso 0.638534D+02 0.946210D+01 0.105280D+02 xx 0.229188D+03 0.339622D+02 0.377881D+02 yx -0.355748D+01 -0.527163D+00 -0.586548D+00 yy 0.228976D+03 0.339307D+02 0.377530D+02 zx 0.728742D+01 0.107988D+01 0.120153D+01 zy -0.515779D+01 -0.764306D+00 -0.850405D+00 zz 0.167437D+03 0.248116D+02 0.276066D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.27617987 0.15019559 -0.00446922 6 -1.05090906 -0.26667062 2.56437231 6 0.74133945 -0.35954043 4.78984862 6 0.86796730 1.65550984 6.48455180 6 2.53040731 1.59502333 8.52238161 6 4.08148519 -0.49455473 8.89388566 6 3.95789146 -2.52222057 7.21980700 6 2.29976906 -2.45511894 5.18272057 1 2.19391725 -4.04837150 3.90150673 1 5.15376424 -4.16022309 7.50425331 1 5.37230704 -0.54924816 10.48239160 1 2.60577446 3.17555355 9.82205095 1 -0.34020861 3.28739906 6.20796510 8 -2.40503089 -2.60378650 2.24919523 1 -3.51241904 -2.84130026 3.67722303 1 -2.40201443 1.27767930 2.83346121 6 1.58444542 2.68259895 -0.18483379 6 4.20179469 2.85553736 0.06313431 6 5.41225628 5.18776076 -0.06232895 6 4.01249793 7.37814434 -0.45322944 6 1.39891933 7.22093181 -0.72096047 6 0.19381043 4.88943979 -0.58673537 1 -1.83526907 4.77281108 -0.82652659 1 0.29782001 8.91770910 -1.04214347 1 4.95110369 9.19485873 -0.56160904 1 7.44814752 5.28935322 0.13255317 1 5.30523200 1.15405269 0.35419271 8 -1.55111047 -0.03154824 -1.98138079 1 -2.63067041 -1.44419331 -1.55014713 1 1.68590465 -1.35378977 -0.22394513 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129092D+01 0.328120D+01 0.109449D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129092D+01 0.328120D+01 0.109449D+02 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 0.208534D+03 0.309015D+02 0.343826D+02 aniso 0.638534D+02 0.946210D+01 0.105280D+02 xx 0.208231D+03 0.308566D+02 0.343326D+02 yx -0.101229D+01 -0.150006D+00 -0.166904D+00 yy 0.229114D+03 0.339513D+02 0.377759D+02 zx 0.301447D+02 0.446698D+01 0.497019D+01 zy -0.565221D+01 -0.837571D+00 -0.931924D+00 zz 0.188256D+03 0.278967D+02 0.310393D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\25-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H14O2 S,S-hydrobenzoin (PCM=chloroform)\\0,1\C,0.12 61009441,0.0789851109,-0.074443583\C,0.1784182666,-0.1229799466,1.4572 892264\C,1.5815387191,-0.1608976718,2.0217670121\C,2.0749004238,0.9159 478924,2.758496766\C,3.3695105255,0.8941835335,3.269711755\C,4.1851687 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THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 11 hours 43 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 58 minutes 42.6 seconds. File lengths (MBytes): RWF= 733 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 11:00:23 2021.